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 3pnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANGYTYEDY QDTAKWLLSH TEQRPQVAVI CGSGLGGLVN KLTQAQTFDY DATA SEQUENCE SEIPNFPEST VPGHAGRLVF GILNGRACVM MQGRFHMYEG YPFWKVTFPV DATA SEQUENCE RVFRLLGVET LVVTNAAGGL NPNFEVGDIM LIRDHINLPG FSGENPLRGP DATA SEQUENCE NEERFGVRFP AMSDAYDRDM RQKAHSTWKQ MGEQRELQEG TYVMLGGPNF DATA SEQUENCE ETVAECRLLR NLGADAVGMS TVPEVIVARH CGLRVFGFSL ITNKVXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXAAQK LEQFVSLLMA SIPV 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 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.390 55.300 0.151 0.000 0.988 1 M CB 0.000 32.741 32.600 0.235 0.000 1.302 2 A N 2.137 124.967 122.820 0.016 0.000 2.388 2 A HA 0.527 4.847 4.320 -0.000 0.000 0.257 2 A C -0.073 177.250 177.584 -0.434 0.000 1.095 2 A CA -0.193 51.774 52.037 -0.117 0.000 0.791 2 A CB 0.281 19.211 19.000 -0.117 0.000 1.029 2 A HN 0.794 nan 8.150 nan 0.000 0.489 3 N N 1.202 119.606 118.700 -0.493 0.000 2.412 3 N HA 0.162 4.902 4.740 -0.000 0.000 0.254 3 N C 1.092 175.915 175.510 -1.145 0.000 1.232 3 N CA 1.036 53.524 53.050 -0.937 0.000 0.880 3 N CB 0.996 39.337 38.487 -0.243 0.000 1.076 3 N HN 0.599 nan 8.380 nan 0.000 0.458 4 G N 1.787 109.346 108.800 -2.069 0.000 2.921 4 G HA2 0.013 3.973 3.960 -0.000 0.000 0.213 4 G HA3 0.013 3.973 3.960 -0.000 0.000 0.213 4 G C -0.297 174.167 174.900 -0.726 0.000 1.143 4 G CA 0.028 44.310 45.100 -1.364 0.000 0.764 4 G HN 0.520 nan 8.290 nan 0.000 0.542 5 Y N 1.916 121.965 120.300 -0.418 0.000 2.299 5 Y HA 0.439 4.989 4.550 -0.000 0.000 0.326 5 Y C 1.146 177.023 175.900 -0.038 0.000 1.164 5 Y CA -0.884 57.094 58.100 -0.203 0.000 1.234 5 Y CB 1.256 39.530 38.460 -0.309 0.000 1.219 5 Y HN -0.001 nan 8.280 nan 0.000 0.497 6 T N -0.991 113.673 114.554 0.183 0.000 2.927 6 T HA 0.119 4.469 4.350 -0.000 0.000 0.281 6 T C 0.783 175.739 174.700 0.428 0.000 0.998 6 T CA -0.562 61.686 62.100 0.246 0.000 1.019 6 T CB 0.641 69.600 68.868 0.153 0.000 1.061 6 T HN 0.671 nan 8.240 nan 0.000 0.518 7 Y N 1.307 121.812 120.300 0.341 0.000 2.193 7 Y HA -0.146 4.404 4.550 0.000 0.000 0.285 7 Y C 2.237 178.321 175.900 0.307 0.000 1.166 7 Y CA 2.079 60.399 58.100 0.366 0.000 1.181 7 Y CB -0.360 38.128 38.460 0.048 0.000 0.976 7 Y HN 0.779 nan 8.280 nan 0.000 0.520 8 E N 0.255 120.621 120.200 0.275 0.000 2.153 8 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 8 E C 1.775 178.439 176.600 0.107 0.000 0.988 8 E CA 1.422 57.916 56.400 0.156 0.000 0.811 8 E CB -0.328 29.464 29.700 0.154 0.000 0.746 8 E HN 0.536 nan 8.360 nan 0.000 0.466 9 D N -0.476 119.995 120.400 0.118 0.000 2.097 9 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 9 D C 1.748 178.102 176.300 0.089 0.000 0.989 9 D CA 1.072 55.120 54.000 0.080 0.000 0.827 9 D CB -0.372 40.474 40.800 0.078 0.000 0.966 9 D HN 0.302 nan 8.370 nan 0.000 0.456 10 Y N 1.066 121.417 120.300 0.084 0.000 2.181 10 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 10 Y C 2.701 178.526 175.900 -0.125 0.000 1.146 10 Y CA 1.114 59.144 58.100 -0.117 0.000 1.164 10 Y CB -0.514 37.850 38.460 -0.161 0.000 0.982 10 Y HN -0.005 nan 8.280 nan 0.000 0.515 11 Q N 0.325 120.124 119.800 -0.002 0.000 2.084 11 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 11 Q C 1.493 177.530 176.000 0.062 0.000 0.978 11 Q CA 1.859 57.640 55.803 -0.036 0.000 0.844 11 Q CB -0.042 28.642 28.738 -0.090 0.000 0.898 11 Q HN 0.401 nan 8.270 nan 0.000 0.426 12 D N -0.590 119.864 120.400 0.090 0.000 2.097 12 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 12 D C 1.835 178.233 176.300 0.165 0.000 0.989 12 D CA 1.806 55.879 54.000 0.122 0.000 0.827 12 D CB -0.370 40.494 40.800 0.106 0.000 0.966 12 D HN 0.272 nan 8.370 nan 0.000 0.456 13 T N 0.808 115.462 114.554 0.165 0.000 2.746 13 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 13 T C 2.025 176.856 174.700 0.219 0.000 1.039 13 T CA 1.486 63.705 62.100 0.199 0.000 1.142 13 T CB -0.279 68.760 68.868 0.285 0.000 0.866 13 T HN 0.191 nan 8.240 nan 0.000 0.444 14 A N 2.026 124.940 122.820 0.157 0.000 1.902 14 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 14 A C 2.304 179.987 177.584 0.164 0.000 1.181 14 A CA 1.288 53.418 52.037 0.155 0.000 0.623 14 A CB -0.322 18.737 19.000 0.098 0.000 0.818 14 A HN 0.230 nan 8.150 nan 0.000 0.443 15 K N -1.325 119.166 120.400 0.153 0.000 2.057 15 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 15 K C 1.716 178.423 176.600 0.179 0.000 1.049 15 K CA 1.424 57.793 56.287 0.137 0.000 0.931 15 K CB -0.666 31.909 32.500 0.125 0.000 0.714 15 K HN 0.774 nan 8.250 nan 0.000 0.440 16 W N 1.957 123.285 121.300 0.046 0.000 2.335 16 W HA -0.174 4.486 4.660 -0.000 0.000 0.311 16 W C 1.871 178.412 176.519 0.038 0.000 1.213 16 W CA 1.416 58.791 57.345 0.050 0.000 1.274 16 W CB -0.306 29.123 29.460 -0.051 0.000 1.148 16 W HN -0.050 nan 8.180 nan 0.000 0.498 17 L N 0.029 121.431 121.223 0.297 0.000 2.017 17 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 17 L C 2.515 179.341 176.870 -0.073 0.000 1.073 17 L CA 1.354 56.229 54.840 0.058 0.000 0.745 17 L CB -1.091 41.092 42.059 0.207 0.000 0.894 17 L HN 0.058 nan 8.230 nan 0.000 0.432 18 L N -0.378 120.851 121.223 0.011 0.000 2.127 18 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 18 L C 2.559 179.377 176.870 -0.087 0.000 1.089 18 L CA 1.483 56.305 54.840 -0.029 0.000 0.757 18 L CB -0.537 41.535 42.059 0.021 0.000 0.899 18 L HN 0.401 nan 8.230 nan 0.000 0.434 19 S N -2.769 112.870 115.700 -0.101 0.000 2.593 19 S HA -0.044 4.426 4.470 -0.000 0.000 0.217 19 S C 1.154 175.494 174.600 -0.433 0.000 0.966 19 S CA 0.092 58.165 58.200 -0.212 0.000 0.914 19 S CB -0.261 62.822 63.200 -0.195 0.000 0.776 19 S HN 0.476 nan 8.310 nan 0.000 0.523 20 H N 0.167 119.003 119.070 -0.388 0.000 2.893 20 H HA 0.446 5.002 4.556 -0.000 0.000 0.270 20 H C 0.194 175.457 175.328 -0.108 0.000 1.095 20 H CA 0.362 56.206 56.048 -0.340 0.000 1.186 20 H CB 1.150 30.516 29.762 -0.660 0.000 1.562 20 H HN 0.389 nan 8.280 nan 0.000 0.536 21 T N -0.390 114.104 114.554 -0.099 0.000 2.894 21 T HA 0.108 4.458 4.350 -0.000 0.000 0.309 21 T C 0.302 174.912 174.700 -0.151 0.000 1.208 21 T CA -0.676 61.345 62.100 -0.133 0.000 1.016 21 T CB 1.479 70.169 68.868 -0.297 0.000 1.192 21 T HN 0.314 nan 8.240 nan 0.000 0.491 22 E N 2.232 122.366 120.200 -0.110 0.000 2.442 22 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 22 E C 0.014 176.580 176.600 -0.056 0.000 1.030 22 E CA 0.112 56.467 56.400 -0.075 0.000 0.869 22 E CB 0.168 29.837 29.700 -0.051 0.000 0.857 22 E HN 0.539 nan 8.360 nan 0.000 0.505 23 Q N 1.390 121.144 119.800 -0.077 0.000 2.330 23 Q HA 0.126 4.466 4.340 -0.000 0.000 0.279 23 Q C -0.105 175.919 176.000 0.040 0.000 1.024 23 Q CA 0.410 56.215 55.803 0.004 0.000 0.900 23 Q CB 0.789 29.570 28.738 0.071 0.000 1.221 23 Q HN 0.075 nan 8.270 nan 0.000 0.396 24 R N 3.130 123.685 120.500 0.092 0.000 2.585 24 R HA 0.303 4.643 4.340 -0.000 0.000 0.278 24 R C -2.303 174.066 176.300 0.115 0.000 1.663 24 R CA -1.645 54.517 56.100 0.104 0.000 1.592 24 R CB 0.667 31.002 30.300 0.058 0.000 1.200 24 R HN 0.487 nan 8.270 nan 0.000 0.611 25 P HA 0.119 nan 4.420 nan 0.000 0.269 25 P C -0.135 177.191 177.300 0.043 0.000 1.209 25 P CA -0.086 63.066 63.100 0.087 0.000 0.776 25 P CB 1.241 32.976 31.700 0.058 0.000 0.876 26 Q N 0.239 120.050 119.800 0.019 0.000 2.317 26 Q HA 0.192 4.532 4.340 -0.000 0.000 0.220 26 Q C 0.041 176.035 176.000 -0.010 0.000 0.873 26 Q CA 0.164 55.976 55.803 0.015 0.000 0.936 26 Q CB 0.789 29.541 28.738 0.024 0.000 1.105 26 Q HN 0.274 nan 8.270 nan 0.000 0.520 27 V N 0.501 120.389 119.914 -0.043 0.000 2.680 27 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 27 V C -0.810 175.168 176.094 -0.194 0.000 1.052 27 V CA -0.966 61.288 62.300 -0.078 0.000 0.908 27 V CB 1.746 33.548 31.823 -0.035 0.000 1.001 27 V HN 0.102 nan 8.190 nan 0.000 0.431 28 A N 3.487 126.153 122.820 -0.257 0.000 2.371 28 A HA 0.918 5.238 4.320 -0.000 0.000 0.311 28 A C -1.153 176.253 177.584 -0.298 0.000 1.068 28 A CA -0.584 51.182 52.037 -0.452 0.000 0.744 28 A CB 1.859 20.424 19.000 -0.724 0.000 1.239 28 A HN 0.717 nan 8.150 nan 0.000 0.435 29 V N 3.363 123.114 119.914 -0.270 0.000 2.531 29 V HA 0.399 4.519 4.120 -0.000 0.000 0.301 29 V C -0.495 175.533 176.094 -0.110 0.000 1.034 29 V CA -0.221 61.972 62.300 -0.178 0.000 0.865 29 V CB 1.595 33.332 31.823 -0.144 0.000 0.995 29 V HN 0.759 nan 8.190 nan 0.000 0.424 30 I N 3.740 124.264 120.570 -0.075 0.000 2.312 30 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 30 I C -0.250 175.845 176.117 -0.037 0.000 1.008 30 I CA -0.173 61.110 61.300 -0.029 0.000 1.226 30 I CB 1.119 39.102 38.000 -0.028 0.000 1.371 30 I HN 0.533 nan 8.210 nan 0.000 0.468 31 C N 5.945 125.228 119.300 -0.028 0.000 2.303 31 C HA 0.520 4.980 4.460 -0.000 0.000 0.341 31 C C 1.303 176.264 174.990 -0.049 0.000 1.244 31 C CA -0.570 58.425 59.018 -0.038 0.000 1.765 31 C CB -0.337 27.373 27.740 -0.049 0.000 2.379 31 C HN 0.953 nan 8.230 nan 0.000 0.530 32 G N 2.437 111.225 108.800 -0.020 0.000 2.494 32 G HA2 0.369 4.329 3.960 -0.000 0.000 0.270 32 G HA3 0.369 4.329 3.960 -0.000 0.000 0.270 32 G C -0.081 174.761 174.900 -0.098 0.000 1.423 32 G CA -0.310 44.808 45.100 0.030 0.000 1.055 32 G HN 0.717 nan 8.290 nan 0.000 0.536 33 S N -0.535 115.190 115.700 0.041 0.000 2.544 33 S HA 0.371 4.841 4.470 -0.000 0.000 0.290 33 S C 1.397 175.997 174.600 0.000 0.000 1.276 33 S CA 0.991 59.199 58.200 0.013 0.000 1.075 33 S CB 0.435 63.788 63.200 0.255 0.000 0.849 33 S HN 1.906 nan 8.310 nan 0.000 0.494 34 G N 2.670 111.445 108.800 -0.043 0.000 2.168 34 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 34 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 34 G C 0.332 175.220 174.900 -0.020 0.000 0.977 34 G CA 0.375 45.468 45.100 -0.011 0.000 0.659 34 G HN 0.662 nan 8.290 nan 0.000 0.533 35 L N 0.370 121.565 121.223 -0.047 0.000 2.910 35 L HA 0.377 4.717 4.340 -0.000 0.000 0.252 35 L C 2.417 179.258 176.870 -0.049 0.000 1.195 35 L CA 0.443 55.263 54.840 -0.033 0.000 1.003 35 L CB 0.345 42.395 42.059 -0.016 0.000 1.328 35 L HN 0.194 nan 8.230 nan 0.000 0.540 36 G N 0.113 108.872 108.800 -0.067 0.000 2.471 36 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 36 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 36 G C 1.514 176.391 174.900 -0.039 0.000 1.125 36 G CA 0.690 45.753 45.100 -0.062 0.000 0.775 36 G HN 0.472 nan 8.290 nan 0.000 0.548 37 G N 0.650 109.433 108.800 -0.028 0.000 2.559 37 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 37 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 37 G C 1.566 176.455 174.900 -0.018 0.000 1.126 37 G CA 0.568 45.657 45.100 -0.019 0.000 0.778 37 G HN 0.368 nan 8.290 nan 0.000 0.543 38 L N 1.844 123.054 121.223 -0.022 0.000 2.187 38 L HA -0.060 4.280 4.340 -0.000 0.000 0.213 38 L C 2.858 179.715 176.870 -0.022 0.000 1.100 38 L CA 1.736 56.563 54.840 -0.021 0.000 0.765 38 L CB -0.461 41.583 42.059 -0.026 0.000 0.904 38 L HN 0.224 nan 8.230 nan 0.000 0.437 39 V N -3.456 116.443 119.914 -0.025 0.000 3.141 39 V HA -0.108 4.012 4.120 -0.000 0.000 0.265 39 V C 1.828 177.912 176.094 -0.016 0.000 1.126 39 V CA 1.652 63.939 62.300 -0.022 0.000 1.141 39 V CB -1.408 30.401 31.823 -0.024 0.000 0.743 39 V HN 0.498 nan 8.190 nan 0.000 0.492 40 N N 0.966 119.658 118.700 -0.014 0.000 2.512 40 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 40 N C 1.411 176.916 175.510 -0.008 0.000 1.073 40 N CA 0.684 53.727 53.050 -0.011 0.000 0.911 40 N CB -0.069 38.412 38.487 -0.011 0.000 0.964 40 N HN 0.483 nan 8.380 nan 0.000 0.447 41 K N 0.419 120.814 120.400 -0.008 0.000 2.400 41 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 41 K C 0.244 176.842 176.600 -0.003 0.000 1.033 41 K CA 0.109 56.393 56.287 -0.005 0.000 1.021 41 K CB 0.225 32.722 32.500 -0.005 0.000 0.808 41 K HN 0.233 nan 8.250 nan 0.000 0.505 42 L N 2.859 124.080 121.223 -0.003 0.000 2.453 42 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 42 L C 0.738 177.612 176.870 0.005 0.000 1.182 42 L CA -0.006 54.836 54.840 0.002 0.000 0.858 42 L CB 0.410 42.472 42.059 0.005 0.000 1.120 42 L HN 0.120 nan 8.230 nan 0.000 0.474 43 T N -0.610 113.950 114.554 0.010 0.000 2.925 43 T HA 0.339 4.689 4.350 -0.000 0.000 0.285 43 T C 0.017 174.726 174.700 0.015 0.000 1.021 43 T CA -0.752 61.353 62.100 0.008 0.000 1.042 43 T CB 1.664 70.536 68.868 0.007 0.000 1.037 43 T HN 0.663 nan 8.240 nan 0.000 0.481 44 Q N -0.712 119.093 119.800 0.009 0.000 2.475 44 Q HA -0.188 4.152 4.340 -0.000 0.000 0.280 44 Q C 0.290 176.303 176.000 0.020 0.000 1.234 44 Q CA 0.391 56.200 55.803 0.010 0.000 0.873 44 Q CB -2.182 26.565 28.738 0.015 0.000 1.256 44 Q HN 1.089 nan 8.270 nan 0.000 0.475 45 A N 1.067 123.897 122.820 0.015 0.000 2.462 45 A HA 0.335 4.655 4.320 -0.000 0.000 0.243 45 A C 0.193 177.777 177.584 0.000 0.000 1.076 45 A CA 0.358 52.410 52.037 0.024 0.000 0.773 45 A CB 0.659 19.665 19.000 0.010 0.000 1.010 45 A HN 0.356 nan 8.150 nan 0.000 0.493 46 Q N 1.213 121.025 119.800 0.020 0.000 2.274 46 Q HA 0.505 4.845 4.340 -0.000 0.000 0.268 46 Q C -1.161 174.767 176.000 -0.120 0.000 1.015 46 Q CA -0.383 55.362 55.803 -0.096 0.000 0.775 46 Q CB 1.696 30.363 28.738 -0.119 0.000 1.256 46 Q HN 0.702 nan 8.270 nan 0.000 0.442 47 T N 3.373 117.772 114.554 -0.258 0.000 2.895 47 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 47 T C -1.131 173.330 174.700 -0.398 0.000 1.014 47 T CA -0.261 61.726 62.100 -0.188 0.000 1.037 47 T CB 0.527 69.344 68.868 -0.086 0.000 1.006 47 T HN 0.382 nan 8.240 nan 0.000 0.468 48 F N 1.199 121.236 119.950 0.145 0.000 2.562 48 F HA 0.310 4.837 4.527 0.000 0.000 0.319 48 F C 0.279 176.116 175.800 0.061 0.000 1.154 48 F CA -1.172 56.916 58.000 0.147 0.000 0.931 48 F CB 1.452 40.593 39.000 0.235 0.000 1.198 48 F HN 0.432 nan 8.300 nan 0.000 0.444 49 D N 2.224 122.744 120.400 0.200 0.000 2.382 49 D HA -0.014 4.626 4.640 -0.000 0.000 0.245 49 D C 0.848 177.246 176.300 0.163 0.000 1.120 49 D CA 0.141 54.191 54.000 0.084 0.000 0.890 49 D CB 0.976 41.819 40.800 0.073 0.000 1.201 49 D HN 0.456 nan 8.370 nan 0.000 0.433 50 Y N 1.056 121.418 120.300 0.103 0.000 2.256 50 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 50 Y C 2.667 178.594 175.900 0.046 0.000 1.155 50 Y CA 0.896 59.054 58.100 0.098 0.000 1.203 50 Y CB -1.023 37.651 38.460 0.355 0.000 0.980 50 Y HN 0.360 nan 8.280 nan 0.000 0.530 51 S N 0.168 115.993 115.700 0.208 0.000 2.442 51 S HA -0.195 4.275 4.470 -0.000 0.000 0.236 51 S C 1.484 176.092 174.600 0.013 0.000 1.007 51 S CA 1.219 59.480 58.200 0.102 0.000 0.965 51 S CB -0.565 62.690 63.200 0.091 0.000 0.773 51 S HN 0.767 nan 8.310 nan 0.000 0.504 52 E N 0.690 120.888 120.200 -0.004 0.000 2.474 52 E HA 0.214 4.564 4.350 -0.000 0.000 0.194 52 E C 0.141 176.474 176.600 -0.444 0.000 1.041 52 E CA -0.197 56.153 56.400 -0.085 0.000 0.874 52 E CB -0.191 29.565 29.700 0.093 0.000 0.914 52 E HN 0.561 nan 8.360 nan 0.000 0.498 53 I N 3.042 123.322 120.570 -0.483 0.000 2.312 53 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 53 I C -2.255 173.545 176.117 -0.528 0.000 1.031 53 I CA -2.704 58.084 61.300 -0.853 0.000 1.293 53 I CB 0.876 38.403 38.000 -0.787 0.000 1.403 53 I HN -0.216 nan 8.210 nan 0.000 0.484 54 P HA 0.010 nan 4.420 nan 0.000 0.262 54 P C 0.038 177.276 177.300 -0.103 0.000 1.182 54 P CA 0.526 63.426 63.100 -0.333 0.000 0.761 54 P CB 0.262 31.751 31.700 -0.352 0.000 0.795 55 N N -0.525 118.101 118.700 -0.123 0.000 2.967 55 N HA -0.203 4.537 4.740 -0.000 0.000 0.218 55 N C -0.117 175.141 175.510 -0.421 0.000 0.870 55 N CA 0.956 53.850 53.050 -0.259 0.000 1.030 55 N CB -1.850 36.427 38.487 -0.350 0.000 1.027 55 N HN 0.322 nan 8.380 nan 0.000 0.603 56 F N 2.367 122.126 119.950 -0.318 0.000 2.484 56 F HA 0.261 4.788 4.527 -0.000 0.000 0.360 56 F C -1.223 174.345 175.800 -0.388 0.000 1.101 56 F CA -1.116 56.716 58.000 -0.281 0.000 1.251 56 F CB 0.299 39.229 39.000 -0.117 0.000 1.132 56 F HN -0.085 nan 8.300 nan 0.000 0.570 57 P HA 0.181 nan 4.420 nan 0.000 0.279 57 P C -1.441 175.559 177.300 -0.501 0.000 1.282 57 P CA -0.571 61.969 63.100 -0.934 0.000 0.788 57 P CB 0.497 30.952 31.700 -2.075 0.000 1.139 58 E N -1.143 118.957 120.200 -0.167 0.000 2.222 58 E HA 0.493 4.843 4.350 -0.000 0.000 0.267 58 E C -1.098 175.873 176.600 0.618 0.000 0.884 58 E CA -0.860 55.759 56.400 0.367 0.000 0.764 58 E CB 1.205 31.061 29.700 0.259 0.000 1.169 58 E HN 0.032 nan 8.360 nan 0.000 0.413 59 S N 1.676 117.822 115.700 0.742 0.000 2.481 59 S HA 0.085 4.555 4.470 -0.000 0.000 0.276 59 S C 0.796 175.607 174.600 0.351 0.000 1.247 59 S CA -0.137 58.399 58.200 0.559 0.000 1.053 59 S CB 0.722 64.185 63.200 0.438 0.000 0.925 59 S HN 0.701 nan 8.310 nan 0.000 0.491 60 T N -0.489 114.240 114.554 0.291 0.000 3.054 60 T HA 0.208 4.558 4.350 -0.000 0.000 0.255 60 T C 0.373 175.162 174.700 0.148 0.000 1.035 60 T CA -0.150 62.058 62.100 0.180 0.000 0.941 60 T CB -0.032 68.905 68.868 0.115 0.000 1.026 60 T HN 0.283 nan 8.240 nan 0.000 0.533 61 V N 4.813 124.819 119.914 0.153 0.000 2.546 61 V HA 0.395 4.515 4.120 -0.000 0.000 0.284 61 V C -2.007 174.200 176.094 0.188 0.000 1.050 61 V CA -2.165 60.205 62.300 0.117 0.000 0.981 61 V CB 1.169 32.976 31.823 -0.026 0.000 0.990 61 V HN 0.331 nan 8.190 nan 0.000 0.474 62 P HA 0.233 nan 4.420 nan 0.000 0.271 62 P C 0.755 178.205 177.300 0.251 0.000 1.216 62 P CA 0.875 64.076 63.100 0.169 0.000 0.776 62 P CB 1.158 32.925 31.700 0.112 0.000 0.881 63 G N 1.920 110.834 108.800 0.190 0.000 2.213 63 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 63 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 63 G C -0.173 174.755 174.900 0.047 0.000 0.991 63 G CA -0.157 45.021 45.100 0.129 0.000 0.629 63 G HN 0.686 nan 8.290 nan 0.000 0.517 64 H N 0.302 119.427 119.070 0.092 0.000 2.691 64 H HA 0.687 5.243 4.556 -0.000 0.000 0.281 64 H C 1.271 176.628 175.328 0.048 0.000 1.121 64 H CA 0.405 56.505 56.048 0.088 0.000 1.254 64 H CB 1.257 31.109 29.762 0.150 0.000 1.390 64 H HN 0.322 nan 8.280 nan 0.000 0.491 65 A N 3.151 125.998 122.820 0.045 0.000 1.986 65 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 65 A C 1.957 179.492 177.584 -0.082 0.000 1.171 65 A CA 1.191 53.219 52.037 -0.015 0.000 0.640 65 A CB -0.785 18.181 19.000 -0.056 0.000 0.811 65 A HN 1.059 nan 8.150 nan 0.000 0.451 66 G N -1.126 107.565 108.800 -0.181 0.000 2.289 66 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.280 66 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.280 66 G C -0.073 174.156 174.900 -1.118 0.000 1.089 66 G CA 0.332 45.114 45.100 -0.531 0.000 0.939 66 G HN 0.767 nan 8.290 nan 0.000 0.499 67 R N -1.331 118.563 120.500 -1.010 0.000 2.725 67 R HA 0.671 5.011 4.340 -0.000 0.000 0.277 67 R C -1.023 175.147 176.300 -0.217 0.000 0.987 67 R CA -1.119 54.647 56.100 -0.558 0.000 0.901 67 R CB 1.871 32.050 30.300 -0.200 0.000 1.207 67 R HN 0.168 nan 8.270 nan 0.000 0.463 68 L N 2.682 123.993 121.223 0.147 0.000 2.287 68 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 68 L C -1.196 175.814 176.870 0.234 0.000 1.022 68 L CA -0.460 54.568 54.840 0.313 0.000 0.814 68 L CB 1.855 44.157 42.059 0.404 0.000 1.217 68 L HN 0.369 nan 8.230 nan 0.000 0.420 69 V N 5.735 125.695 119.914 0.077 0.000 2.444 69 V HA 0.446 4.566 4.120 -0.000 0.000 0.294 69 V C -0.334 175.761 176.094 0.002 0.000 1.022 69 V CA -0.556 61.792 62.300 0.081 0.000 0.850 69 V CB 1.168 33.005 31.823 0.022 0.000 0.992 69 V HN 0.458 nan 8.190 nan 0.000 0.426 70 F N 2.539 122.541 119.950 0.086 0.000 2.397 70 F HA 0.905 5.432 4.527 -0.000 0.000 0.331 70 F C 0.952 176.765 175.800 0.022 0.000 1.090 70 F CA 0.255 58.295 58.000 0.067 0.000 1.065 70 F CB 2.027 41.101 39.000 0.123 0.000 1.184 70 F HN 0.727 nan 8.300 nan 0.000 0.499 71 G N 1.686 110.597 108.800 0.184 0.000 2.320 71 G HA2 0.401 4.361 3.960 -0.000 0.000 0.296 71 G HA3 0.401 4.361 3.960 -0.000 0.000 0.296 71 G C -2.237 172.701 174.900 0.064 0.000 1.306 71 G CA -0.934 44.226 45.100 0.099 0.000 0.836 71 G HN 0.310 nan 8.290 nan 0.000 0.517 72 I N 0.760 121.354 120.570 0.040 0.000 2.354 72 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 72 I C -0.783 175.343 176.117 0.015 0.000 0.989 72 I CA -0.666 60.651 61.300 0.028 0.000 1.188 72 I CB 1.119 39.133 38.000 0.024 0.000 1.342 72 I HN 0.391 nan 8.210 nan 0.000 0.457 73 L N 7.868 129.097 121.223 0.010 0.000 2.342 73 L HA 0.462 4.802 4.340 -0.000 0.000 0.276 73 L C 0.301 177.176 176.870 0.009 0.000 0.997 73 L CA 0.049 54.891 54.840 0.005 0.000 0.838 73 L CB 0.622 42.679 42.059 -0.004 0.000 1.224 73 L HN 0.649 nan 8.230 nan 0.000 0.416 74 N N 4.284 122.990 118.700 0.009 0.000 2.725 74 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 74 N C 0.920 176.437 175.510 0.013 0.000 1.031 74 N CA 1.529 54.586 53.050 0.011 0.000 0.720 74 N CB -1.001 37.495 38.487 0.014 0.000 0.930 74 N HN 1.328 nan 8.380 nan 0.000 0.543 75 G N -0.978 107.829 108.800 0.012 0.000 2.166 75 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 75 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 75 G C 0.089 174.999 174.900 0.016 0.000 0.986 75 G CA 0.826 45.934 45.100 0.013 0.000 0.683 75 G HN 0.757 nan 8.290 nan 0.000 0.527 76 R N 0.435 120.945 120.500 0.017 0.000 2.494 76 R HA 0.736 5.076 4.340 -0.000 0.000 0.305 76 R C 0.293 176.605 176.300 0.020 0.000 0.959 76 R CA 0.060 56.171 56.100 0.019 0.000 0.864 76 R CB 1.073 31.384 30.300 0.019 0.000 1.159 76 R HN 0.754 nan 8.270 nan 0.000 0.446 77 A N 3.491 126.327 122.820 0.027 0.000 2.404 77 A HA 0.382 4.702 4.320 -0.000 0.000 0.273 77 A C -0.333 177.264 177.584 0.022 0.000 1.144 77 A CA -0.285 51.776 52.037 0.040 0.000 0.806 77 A CB -0.172 18.861 19.000 0.056 0.000 1.080 77 A HN 0.805 nan 8.150 nan 0.000 0.509 78 C N 2.333 121.639 119.300 0.010 0.000 2.971 78 C HA 0.828 5.288 4.460 -0.000 0.000 0.310 78 C C -0.731 174.181 174.990 -0.130 0.000 1.285 78 C CA -0.282 58.697 59.018 -0.064 0.000 1.593 78 C CB 1.593 29.290 27.740 -0.073 0.000 2.076 78 C HN 1.105 nan 8.230 nan 0.000 0.472 79 V N 5.658 125.384 119.914 -0.313 0.000 2.569 79 V HA 0.624 4.744 4.120 -0.000 0.000 0.301 79 V C -0.862 174.951 176.094 -0.468 0.000 1.044 79 V CA -0.314 61.637 62.300 -0.582 0.000 0.874 79 V CB 1.642 32.881 31.823 -0.974 0.000 1.002 79 V HN 0.966 nan 8.190 nan 0.000 0.424 80 M N 6.986 126.402 119.600 -0.306 0.000 2.383 80 M HA 0.569 5.049 4.480 -0.000 0.000 0.325 80 M C -0.633 175.651 176.300 -0.026 0.000 1.092 80 M CA -0.491 54.712 55.300 -0.162 0.000 0.961 80 M CB 2.370 34.911 32.600 -0.098 0.000 1.672 80 M HN 0.452 nan 8.290 nan 0.000 0.438 81 M N 2.610 122.245 119.600 0.058 0.000 2.151 81 M HA 0.182 4.662 4.480 -0.000 0.000 0.349 81 M C -0.061 176.307 176.300 0.114 0.000 1.284 81 M CA -0.039 55.394 55.300 0.222 0.000 1.173 81 M CB 0.630 33.367 32.600 0.228 0.000 1.469 81 M HN 0.595 nan 8.290 nan 0.000 0.439 82 Q N 3.559 123.403 119.800 0.073 0.000 2.664 82 Q HA 0.415 4.755 4.340 -0.000 0.000 0.223 82 Q C -0.200 175.788 176.000 -0.019 0.000 1.298 82 Q CA -0.089 55.703 55.803 -0.018 0.000 0.965 82 Q CB 0.238 28.942 28.738 -0.058 0.000 1.510 82 Q HN 0.937 nan 8.270 nan 0.000 0.567 83 G N 2.351 111.160 108.800 0.015 0.000 2.576 83 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 83 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 83 G C -1.077 173.907 174.900 0.139 0.000 1.242 83 G CA -0.498 44.672 45.100 0.116 0.000 0.819 83 G HN 0.703 nan 8.290 nan 0.000 0.655 84 R N -0.871 119.735 120.500 0.175 0.000 3.045 84 R HA 0.930 5.270 4.340 -0.000 0.000 0.245 84 R C -0.987 174.895 176.300 -0.697 0.000 1.333 84 R CA -1.100 54.739 56.100 -0.434 0.000 1.036 84 R CB 0.781 30.901 30.300 -0.300 0.000 1.340 84 R HN 0.532 nan 8.270 nan 0.000 0.488 85 F N -0.756 119.023 119.950 -0.286 0.000 2.538 85 F HA 0.544 5.071 4.527 -0.000 0.000 0.325 85 F C -0.296 175.191 175.800 -0.522 0.000 1.066 85 F CA -0.834 56.987 58.000 -0.298 0.000 0.946 85 F CB 1.735 40.504 39.000 -0.384 0.000 1.199 85 F HN 0.467 nan 8.300 nan 0.000 0.473 86 H N 0.833 119.904 119.070 0.001 0.000 2.768 86 H HA 0.330 4.886 4.556 -0.000 0.000 0.371 86 H C 0.801 175.978 175.328 -0.251 0.000 1.151 86 H CA -0.895 54.980 56.048 -0.290 0.000 1.165 86 H CB 2.063 31.193 29.762 -1.052 0.000 1.722 86 H HN 0.742 nan 8.280 nan 0.000 0.543 87 M N 1.613 121.190 119.600 -0.038 0.000 2.149 87 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 87 M C 1.182 177.403 176.300 -0.130 0.000 1.064 87 M CA 1.807 57.023 55.300 -0.140 0.000 1.102 87 M CB -0.121 32.356 32.600 -0.204 0.000 1.369 87 M HN 0.827 nan 8.290 nan 0.000 0.408 88 Y N 0.072 120.384 120.300 0.020 0.000 2.483 88 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 88 Y C 1.427 177.274 175.900 -0.088 0.000 1.143 88 Y CA 1.176 59.245 58.100 -0.052 0.000 1.289 88 Y CB -1.531 36.888 38.460 -0.069 0.000 0.983 88 Y HN 0.417 nan 8.280 nan 0.000 0.556 89 E N 0.329 120.446 120.200 -0.138 0.000 2.427 89 E HA 0.135 4.485 4.350 -0.000 0.000 0.196 89 E C 1.539 177.933 176.600 -0.343 0.000 1.028 89 E CA 0.600 56.907 56.400 -0.156 0.000 0.864 89 E CB -0.183 29.401 29.700 -0.192 0.000 0.813 89 E HN 0.743 nan 8.360 nan 0.000 0.514 90 G N 0.445 109.056 108.800 -0.314 0.000 2.168 90 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 90 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 90 G C -0.481 174.180 174.900 -0.399 0.000 0.997 90 G CA -0.546 44.352 45.100 -0.338 0.000 0.658 90 G HN 0.111 nan 8.290 nan 0.000 0.513 91 Y N 2.076 122.213 120.300 -0.271 0.000 2.327 91 Y HA 0.501 5.051 4.550 -0.000 0.000 0.336 91 Y C -1.403 174.216 175.900 -0.468 0.000 1.035 91 Y CA -2.575 55.298 58.100 -0.378 0.000 1.165 91 Y CB 1.153 39.410 38.460 -0.338 0.000 1.181 91 Y HN 0.020 nan 8.280 nan 0.000 0.494 92 P HA 0.039 nan 4.420 nan 0.000 0.274 92 P C 0.414 177.443 177.300 -0.451 0.000 1.237 92 P CA -0.161 62.627 63.100 -0.519 0.000 0.793 92 P CB 0.859 32.170 31.700 -0.647 0.000 0.977 93 F N 0.188 120.056 119.950 -0.138 0.000 2.250 93 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 93 F C 2.320 178.110 175.800 -0.018 0.000 1.077 93 F CA 0.908 58.870 58.000 -0.063 0.000 1.348 93 F CB -1.310 37.695 39.000 0.008 0.000 1.040 93 F HN 0.505 nan 8.300 nan 0.000 0.509 94 W N 0.363 121.766 121.300 0.171 0.000 2.525 94 W HA -0.046 4.614 4.660 0.000 0.000 0.259 94 W C 1.384 178.026 176.519 0.205 0.000 1.253 94 W CA 0.706 58.151 57.345 0.168 0.000 1.262 94 W CB -1.038 28.511 29.460 0.147 0.000 1.122 94 W HN 0.104 nan 8.180 nan 0.000 0.607 95 K N 0.705 120.925 120.400 -0.299 0.000 2.168 95 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 95 K C 2.177 178.568 176.600 -0.349 0.000 1.049 95 K CA 0.723 56.791 56.287 -0.365 0.000 0.974 95 K CB -0.131 31.889 32.500 -0.800 0.000 0.792 95 K HN -0.091 nan 8.250 nan 0.000 0.463 96 V N 1.898 121.672 119.914 -0.233 0.000 2.392 96 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 96 V C 2.208 178.316 176.094 0.023 0.000 1.059 96 V CA 2.418 64.687 62.300 -0.052 0.000 1.051 96 V CB -0.711 31.189 31.823 0.129 0.000 0.658 96 V HN 0.530 nan 8.190 nan 0.000 0.455 97 T N -3.520 111.044 114.554 0.015 0.000 3.086 97 T HA 0.033 4.383 4.350 -0.000 0.000 0.250 97 T C 1.503 176.137 174.700 -0.109 0.000 1.074 97 T CA 0.042 62.114 62.100 -0.047 0.000 0.988 97 T CB -0.377 68.470 68.868 -0.035 0.000 0.988 97 T HN 0.313 nan 8.240 nan 0.000 0.530 98 F N 3.867 123.662 119.950 -0.257 0.000 2.087 98 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 98 F C -1.094 174.383 175.800 -0.538 0.000 1.100 98 F CA 1.010 58.769 58.000 -0.402 0.000 1.226 98 F CB -1.158 37.419 39.000 -0.704 0.000 0.983 98 F HN 0.191 nan 8.300 nan 0.000 0.479 99 P HA -0.158 nan 4.420 nan 0.000 0.218 99 P C 2.032 178.549 177.300 -1.305 0.000 1.148 99 P CA 1.758 64.175 63.100 -1.138 0.000 0.822 99 P CB -0.093 31.074 31.700 -0.888 0.000 0.784 100 V N -0.041 119.416 119.914 -0.762 0.000 2.332 100 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 100 V C 2.406 178.226 176.094 -0.458 0.000 1.055 100 V CA 1.867 63.882 62.300 -0.475 0.000 1.038 100 V CB -1.005 30.661 31.823 -0.262 0.000 0.651 100 V HN 0.096 nan 8.190 nan 0.000 0.450 101 R N -0.553 119.582 120.500 -0.608 0.000 2.115 101 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 101 R C 2.229 178.254 176.300 -0.457 0.000 1.100 101 R CA 1.016 56.685 56.100 -0.719 0.000 0.980 101 R CB -0.402 29.038 30.300 -1.433 0.000 0.875 101 R HN 0.405 nan 8.270 nan 0.000 0.445 102 V N 0.668 120.250 119.914 -0.553 0.000 2.343 102 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 102 V C 1.928 177.992 176.094 -0.051 0.000 1.051 102 V CA 1.643 63.741 62.300 -0.337 0.000 1.036 102 V CB -0.501 31.050 31.823 -0.452 0.000 0.654 102 V HN 0.135 nan 8.190 nan 0.000 0.451 103 F N 0.590 120.487 119.950 -0.089 0.000 2.134 103 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 103 F C 2.549 178.339 175.800 -0.018 0.000 1.097 103 F CA 1.619 59.600 58.000 -0.032 0.000 1.264 103 F CB -1.098 37.865 39.000 -0.060 0.000 1.001 103 F HN 0.094 nan 8.300 nan 0.000 0.479 104 R N 1.020 121.598 120.500 0.131 0.000 2.091 104 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 104 R C 1.968 178.334 176.300 0.110 0.000 1.136 104 R CA 1.358 57.517 56.100 0.097 0.000 0.959 104 R CB -1.029 29.308 30.300 0.063 0.000 0.856 104 R HN 0.339 nan 8.270 nan 0.000 0.437 105 L N 0.152 121.434 121.223 0.098 0.000 2.551 105 L HA -0.015 4.325 4.340 -0.000 0.000 0.228 105 L C 1.577 178.508 176.870 0.101 0.000 1.153 105 L CA 0.446 55.337 54.840 0.086 0.000 0.851 105 L CB -0.174 41.906 42.059 0.036 0.000 0.959 105 L HN 0.202 nan 8.230 nan 0.000 0.451 106 L N -0.749 120.558 121.223 0.140 0.000 2.529 106 L HA 0.184 4.524 4.340 -0.000 0.000 0.223 106 L C 1.427 178.373 176.870 0.125 0.000 1.113 106 L CA 0.650 55.586 54.840 0.160 0.000 0.861 106 L CB -0.047 42.160 42.059 0.247 0.000 1.012 106 L HN 0.435 nan 8.230 nan 0.000 0.461 107 G N -0.065 108.799 108.800 0.107 0.000 2.148 107 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.203 107 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.203 107 G C 0.156 175.099 174.900 0.071 0.000 0.993 107 G CA -0.209 44.939 45.100 0.080 0.000 0.661 107 G HN 0.026 nan 8.290 nan 0.000 0.518 108 V N 0.585 120.548 119.914 0.082 0.000 2.715 108 V HA 0.322 4.442 4.120 -0.000 0.000 0.299 108 V C 1.272 177.393 176.094 0.045 0.000 1.054 108 V CA 1.149 63.478 62.300 0.048 0.000 1.077 108 V CB 1.436 33.279 31.823 0.033 0.000 0.972 108 V HN 0.490 nan 8.190 nan 0.000 0.484 109 E N 1.176 121.393 120.200 0.029 0.000 2.485 109 E HA 0.150 4.500 4.350 -0.000 0.000 0.213 109 E C -0.069 176.549 176.600 0.030 0.000 0.923 109 E CA 0.168 56.587 56.400 0.030 0.000 1.054 109 E CB 1.026 30.744 29.700 0.030 0.000 1.077 109 E HN 0.716 nan 8.360 nan 0.000 0.509 110 T N 1.359 115.927 114.554 0.024 0.000 2.861 110 T HA 0.486 4.836 4.350 -0.000 0.000 0.287 110 T C -1.342 173.343 174.700 -0.025 0.000 1.003 110 T CA -0.580 61.543 62.100 0.038 0.000 0.977 110 T CB 2.073 71.003 68.868 0.104 0.000 0.996 110 T HN -0.089 nan 8.240 nan 0.000 0.448 111 L N 3.903 125.093 121.223 -0.054 0.000 2.356 111 L HA 0.752 5.092 4.340 -0.000 0.000 0.277 111 L C -1.253 175.447 176.870 -0.282 0.000 0.996 111 L CA -0.582 54.183 54.840 -0.124 0.000 0.822 111 L CB 1.537 43.559 42.059 -0.062 0.000 1.256 111 L HN 0.470 nan 8.230 nan 0.000 0.413 112 V N 5.741 125.427 119.914 -0.380 0.000 2.384 112 V HA 0.576 4.696 4.120 -0.000 0.000 0.287 112 V C -0.249 175.656 176.094 -0.316 0.000 1.020 112 V CA -0.647 61.286 62.300 -0.612 0.000 0.850 112 V CB 1.646 33.069 31.823 -0.667 0.000 0.987 112 V HN 0.619 nan 8.190 nan 0.000 0.436 113 V N 2.276 122.032 119.914 -0.263 0.000 2.581 113 V HA 1.003 5.123 4.120 -0.000 0.000 0.303 113 V C -0.025 176.015 176.094 -0.089 0.000 1.041 113 V CA -0.234 61.982 62.300 -0.140 0.000 0.907 113 V CB 1.621 33.380 31.823 -0.106 0.000 0.994 113 V HN 0.956 nan 8.190 nan 0.000 0.442 114 T N 1.246 115.774 114.554 -0.044 0.000 2.896 114 T HA 0.735 5.085 4.350 -0.000 0.000 0.297 114 T C -0.832 173.872 174.700 0.007 0.000 1.108 114 T CA -0.548 61.563 62.100 0.017 0.000 1.004 114 T CB 2.110 71.010 68.868 0.052 0.000 1.159 114 T HN 1.334 nan 8.240 nan 0.000 0.499 115 N N -0.229 118.493 118.700 0.037 0.000 3.046 115 N HA 0.516 5.256 4.740 -0.000 0.000 0.243 115 N C -1.680 173.907 175.510 0.128 0.000 1.452 115 N CA -1.287 51.814 53.050 0.085 0.000 0.882 115 N CB 1.605 40.123 38.487 0.052 0.000 1.425 115 N HN 0.969 nan 8.380 nan 0.000 0.517 116 A N -0.034 122.894 122.820 0.181 0.000 2.288 116 A HA 0.848 5.168 4.320 -0.000 0.000 0.320 116 A C -0.565 177.160 177.584 0.235 0.000 1.217 116 A CA -0.295 51.849 52.037 0.177 0.000 0.840 116 A CB 0.792 19.892 19.000 0.167 0.000 1.179 116 A HN 0.950 nan 8.150 nan 0.000 0.504 117 A N 1.528 124.480 122.820 0.221 0.000 2.527 117 A HA 0.863 5.183 4.320 -0.000 0.000 0.293 117 A C 0.175 177.865 177.584 0.178 0.000 1.117 117 A CA -0.152 52.037 52.037 0.254 0.000 0.723 117 A CB 1.292 20.512 19.000 0.366 0.000 1.313 117 A HN 1.760 nan 8.150 nan 0.000 0.411 118 G N -0.228 108.661 108.800 0.149 0.000 2.356 118 G HA2 0.516 4.476 3.960 -0.000 0.000 0.298 118 G HA3 0.516 4.476 3.960 -0.000 0.000 0.298 118 G C 0.285 175.260 174.900 0.124 0.000 1.145 118 G CA 0.183 45.344 45.100 0.101 0.000 0.850 118 G HN 1.202 nan 8.290 nan 0.000 0.487 119 G N 0.755 109.641 108.800 0.143 0.000 2.355 119 G HA2 0.417 4.377 3.960 -0.000 0.000 0.276 119 G HA3 0.417 4.377 3.960 -0.000 0.000 0.276 119 G C 0.716 175.651 174.900 0.058 0.000 1.198 119 G CA -0.531 44.694 45.100 0.208 0.000 0.876 119 G HN 0.538 nan 8.290 nan 0.000 0.478 120 L N 2.108 123.315 121.223 -0.027 0.000 2.425 120 L HA 0.163 4.503 4.340 -0.000 0.000 0.215 120 L C 1.297 178.042 176.870 -0.208 0.000 1.065 120 L CA -0.265 54.520 54.840 -0.093 0.000 0.842 120 L CB -0.026 41.986 42.059 -0.077 0.000 1.033 120 L HN 0.429 nan 8.230 nan 0.000 0.474 121 N N 2.185 120.609 118.700 -0.460 0.000 2.452 121 N HA 0.011 4.751 4.740 -0.000 0.000 0.266 121 N C -1.673 173.591 175.510 -0.410 0.000 1.209 121 N CA -1.269 51.398 53.050 -0.639 0.000 0.929 121 N CB 1.367 38.968 38.487 -1.477 0.000 1.063 121 N HN -0.035 nan 8.380 nan 0.000 0.472 122 P HA -0.075 nan 4.420 nan 0.000 0.228 122 P C 0.087 177.366 177.300 -0.036 0.000 1.151 122 P CA 0.900 63.944 63.100 -0.093 0.000 0.770 122 P CB 0.429 32.090 31.700 -0.065 0.000 0.786 123 N N -0.939 117.730 118.700 -0.052 0.000 2.398 123 N HA 0.042 4.782 4.740 -0.000 0.000 0.188 123 N C 0.271 175.960 175.510 0.298 0.000 1.122 123 N CA 0.356 53.459 53.050 0.089 0.000 0.866 123 N CB -0.129 38.410 38.487 0.088 0.000 0.970 123 N HN 0.123 nan 8.380 nan 0.000 0.462 124 F N 1.679 121.635 119.950 0.010 0.000 2.375 124 F HA 0.369 4.896 4.527 -0.000 0.000 0.333 124 F C 0.985 176.792 175.800 0.012 0.000 1.104 124 F CA -0.849 57.158 58.000 0.012 0.000 1.149 124 F CB 0.761 39.770 39.000 0.015 0.000 1.190 124 F HN -0.210 nan 8.300 nan 0.000 0.533 125 E N 0.681 120.990 120.200 0.182 0.000 2.369 125 E HA 0.362 4.711 4.350 -0.000 0.000 0.270 125 E C -1.023 175.618 176.600 0.067 0.000 0.909 125 E CA -0.992 55.468 56.400 0.101 0.000 0.775 125 E CB 2.542 32.284 29.700 0.069 0.000 1.270 125 E HN 0.147 nan 8.360 nan 0.000 0.445 126 V N 1.153 121.097 119.914 0.051 0.000 2.617 126 V HA 0.259 4.379 4.120 -0.000 0.000 0.304 126 V C 1.457 177.566 176.094 0.025 0.000 1.040 126 V CA 1.854 64.176 62.300 0.036 0.000 1.149 126 V CB 0.216 32.054 31.823 0.026 0.000 0.914 126 V HN 1.026 nan 8.190 nan 0.000 0.487 127 G N 3.383 112.194 108.800 0.019 0.000 2.195 127 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 127 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 127 G C 0.019 174.919 174.900 0.001 0.000 0.990 127 G CA 0.025 45.135 45.100 0.017 0.000 0.639 127 G HN 0.653 nan 8.290 nan 0.000 0.514 128 D N 0.255 120.632 120.400 -0.039 0.000 2.382 128 D HA 0.502 5.142 4.640 -0.000 0.000 0.240 128 D C 0.673 176.880 176.300 -0.156 0.000 1.146 128 D CA 0.316 54.240 54.000 -0.127 0.000 0.897 128 D CB 0.776 41.424 40.800 -0.253 0.000 1.197 128 D HN 0.301 nan 8.370 nan 0.000 0.432 129 I N 2.232 122.662 120.570 -0.234 0.000 2.389 129 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 129 I C -0.056 175.895 176.117 -0.277 0.000 0.999 129 I CA -0.439 60.740 61.300 -0.201 0.000 1.129 129 I CB 1.575 39.438 38.000 -0.229 0.000 1.288 129 I HN 0.093 nan 8.210 nan 0.000 0.444 130 M N 7.712 127.217 119.600 -0.158 0.000 2.101 130 M HA 0.369 4.849 4.480 -0.000 0.000 0.340 130 M C -1.231 175.093 176.300 0.040 0.000 1.057 130 M CA -1.029 54.180 55.300 -0.152 0.000 0.984 130 M CB 1.460 33.949 32.600 -0.185 0.000 1.560 130 M HN 0.465 nan 8.290 nan 0.000 0.435 131 L N 6.865 128.111 121.223 0.039 0.000 2.455 131 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 131 L C -0.881 175.901 176.870 -0.146 0.000 1.174 131 L CA 0.529 55.340 54.840 -0.048 0.000 0.869 131 L CB 0.280 42.304 42.059 -0.059 0.000 1.130 131 L HN 0.640 nan 8.230 nan 0.000 0.474 132 I N 6.426 126.818 120.570 -0.296 0.000 2.421 132 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 132 I C 1.276 177.091 176.117 -0.504 0.000 1.089 132 I CA 0.129 61.184 61.300 -0.409 0.000 1.354 132 I CB 0.463 38.093 38.000 -0.617 0.000 1.413 132 I HN 0.770 nan 8.210 nan 0.000 0.513 133 R N 3.378 123.689 120.500 -0.315 0.000 2.156 133 R HA 0.098 4.438 4.340 -0.000 0.000 0.207 133 R C 0.006 176.204 176.300 -0.171 0.000 1.040 133 R CA 0.681 56.681 56.100 -0.167 0.000 1.013 133 R CB 0.473 30.753 30.300 -0.034 0.000 0.931 133 R HN 0.702 nan 8.270 nan 0.000 0.465 134 D N -1.231 119.013 120.400 -0.261 0.000 2.671 134 D HA 0.147 4.787 4.640 -0.000 0.000 0.273 134 D C -1.654 174.632 176.300 -0.023 0.000 1.264 134 D CA -0.496 53.453 54.000 -0.085 0.000 0.788 134 D CB 1.303 42.107 40.800 0.006 0.000 1.324 134 D HN 0.315 nan 8.370 nan 0.000 0.424 135 H N -0.931 118.232 119.070 0.155 0.000 2.985 135 H HA 0.709 5.265 4.556 -0.000 0.000 0.360 135 H C -0.958 174.431 175.328 0.101 0.000 1.221 135 H CA -1.020 55.124 56.048 0.160 0.000 1.121 135 H CB 1.524 31.450 29.762 0.273 0.000 1.854 135 H HN 0.239 nan 8.280 nan 0.000 0.551 136 I N 2.281 123.026 120.570 0.292 0.000 2.439 136 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 136 I C -0.483 175.576 176.117 -0.097 0.000 1.021 136 I CA -0.671 60.689 61.300 0.100 0.000 1.091 136 I CB 1.601 39.621 38.000 0.034 0.000 1.242 136 I HN 0.505 nan 8.210 nan 0.000 0.439 137 N N 7.076 125.627 118.700 -0.248 0.000 2.767 137 N HA 0.304 5.044 4.740 -0.000 0.000 0.238 137 N C 0.723 175.844 175.510 -0.649 0.000 1.083 137 N CA -0.142 52.680 53.050 -0.381 0.000 0.964 137 N CB 0.623 38.931 38.487 -0.298 0.000 1.252 137 N HN 0.603 nan 8.380 nan 0.000 0.512 138 L N 3.001 123.939 121.223 -0.476 0.000 2.017 138 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 138 L C -0.602 176.178 176.870 -0.150 0.000 1.073 138 L CA 1.253 55.859 54.840 -0.390 0.000 0.745 138 L CB -1.258 40.730 42.059 -0.118 0.000 0.894 138 L HN 0.382 nan 8.230 nan 0.000 0.432 139 P HA -0.135 nan 4.420 nan 0.000 0.218 139 P C 1.557 178.927 177.300 0.117 0.000 1.148 139 P CA 1.655 64.825 63.100 0.117 0.000 0.822 139 P CB -0.178 31.698 31.700 0.294 0.000 0.784 140 G N -1.409 107.393 108.800 0.004 0.000 2.448 140 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 140 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 140 G C 1.105 176.126 174.900 0.202 0.000 1.127 140 G CA 0.249 45.383 45.100 0.057 0.000 0.766 140 G HN 0.123 nan 8.290 nan 0.000 0.552 141 F N 2.186 122.183 119.950 0.078 0.000 2.216 141 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 141 F C 2.875 178.715 175.800 0.066 0.000 1.085 141 F CA 0.909 58.949 58.000 0.068 0.000 1.326 141 F CB -0.619 38.416 39.000 0.059 0.000 1.027 141 F HN 0.259 nan 8.300 nan 0.000 0.497 142 S N -1.382 114.474 115.700 0.261 0.000 2.605 142 S HA 0.436 4.906 4.470 -0.000 0.000 0.217 142 S C 1.688 176.373 174.600 0.141 0.000 0.958 142 S CA 0.370 58.671 58.200 0.169 0.000 0.919 142 S CB 0.074 63.357 63.200 0.138 0.000 0.780 142 S HN 0.545 nan 8.310 nan 0.000 0.507 143 G N 0.916 109.811 108.800 0.158 0.000 2.194 143 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 143 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 143 G C -0.182 174.811 174.900 0.154 0.000 0.987 143 G CA -0.170 45.013 45.100 0.139 0.000 0.635 143 G HN 0.468 nan 8.290 nan 0.000 0.520 144 E N 1.499 121.810 120.200 0.183 0.000 1.985 144 E HA 0.252 4.602 4.350 -0.000 0.000 0.268 144 E C -0.211 176.624 176.600 0.392 0.000 1.219 144 E CA 0.090 56.645 56.400 0.258 0.000 0.942 144 E CB 0.378 30.225 29.700 0.245 0.000 1.045 144 E HN 0.431 nan 8.360 nan 0.000 0.413 145 N N 3.791 122.696 118.700 0.342 0.000 2.324 145 N HA 0.181 4.921 4.740 -0.000 0.000 0.285 145 N C -2.230 173.427 175.510 0.245 0.000 1.076 145 N CA -1.643 51.543 53.050 0.226 0.000 0.864 145 N CB 2.260 40.814 38.487 0.112 0.000 1.632 145 N HN -0.032 nan 8.380 nan 0.000 0.478 146 P HA -0.042 nan 4.420 nan 0.000 0.222 146 P C 1.085 178.445 177.300 0.099 0.000 1.147 146 P CA 0.841 64.063 63.100 0.203 0.000 0.790 146 P CB 0.604 32.353 31.700 0.083 0.000 0.780 147 L N -1.315 119.908 121.223 -0.001 0.000 2.591 147 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 147 L C 1.678 178.523 176.870 -0.041 0.000 1.133 147 L CA -0.326 54.454 54.840 -0.100 0.000 0.880 147 L CB -0.426 41.512 42.059 -0.202 0.000 1.033 147 L HN -0.094 nan 8.230 nan 0.000 0.450 148 R N 1.199 121.721 120.500 0.036 0.000 2.570 148 R HA 0.363 4.703 4.340 -0.000 0.000 0.277 148 R C 0.333 176.637 176.300 0.006 0.000 1.039 148 R CA 0.993 57.116 56.100 0.039 0.000 1.065 148 R CB 0.315 30.668 30.300 0.089 0.000 0.964 148 R HN 0.222 nan 8.270 nan 0.000 0.428 149 G N 3.845 112.637 108.800 -0.013 0.000 2.434 149 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.671 149 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.671 149 G C -2.664 172.212 174.900 -0.040 0.000 1.280 149 G CA -1.082 43.998 45.100 -0.034 0.000 0.975 149 G HN 0.557 nan 8.290 nan 0.000 0.510 150 P HA 0.266 nan 4.420 nan 0.000 0.265 150 P C -0.070 177.220 177.300 -0.017 0.000 1.193 150 P CA -0.002 63.081 63.100 -0.029 0.000 0.765 150 P CB 0.417 32.104 31.700 -0.021 0.000 0.823 151 N N 2.134 120.820 118.700 -0.025 0.000 2.488 151 N HA 0.097 4.837 4.740 -0.000 0.000 0.274 151 N C -0.402 175.147 175.510 0.065 0.000 1.111 151 N CA -0.305 52.751 53.050 0.010 0.000 0.974 151 N CB 0.448 38.921 38.487 -0.024 0.000 1.089 151 N HN 0.174 nan 8.380 nan 0.000 0.465 152 E N 2.473 122.769 120.200 0.160 0.000 2.001 152 E HA 0.092 4.442 4.350 -0.000 0.000 0.279 152 E C 0.131 176.802 176.600 0.120 0.000 1.045 152 E CA -0.149 56.348 56.400 0.162 0.000 0.833 152 E CB 0.286 30.192 29.700 0.343 0.000 1.077 152 E HN 0.471 nan 8.360 nan 0.000 0.397 153 E N 3.792 123.991 120.200 -0.002 0.000 2.265 153 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 153 E C 1.067 177.595 176.600 -0.119 0.000 0.996 153 E CA 0.679 57.051 56.400 -0.047 0.000 0.832 153 E CB 0.027 29.688 29.700 -0.065 0.000 0.756 153 E HN 0.494 nan 8.360 nan 0.000 0.491 154 R N -0.703 119.654 120.500 -0.238 0.000 2.235 154 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 154 R C 1.535 177.645 176.300 -0.317 0.000 1.059 154 R CA 0.622 56.484 56.100 -0.397 0.000 0.997 154 R CB 0.003 29.789 30.300 -0.857 0.000 0.884 154 R HN 0.103 nan 8.270 nan 0.000 0.462 155 F N -1.194 118.733 119.950 -0.039 0.000 2.419 155 F HA 0.340 4.867 4.527 -0.000 0.000 0.283 155 F C 1.387 176.995 175.800 -0.319 0.000 1.044 155 F CA 0.680 58.633 58.000 -0.077 0.000 1.376 155 F CB 0.174 39.190 39.000 0.028 0.000 1.131 155 F HN -0.003 nan 8.300 nan 0.000 0.585 156 G N -0.780 107.851 108.800 -0.281 0.000 2.489 156 G HA2 0.449 4.409 3.960 -0.000 0.000 0.305 156 G HA3 0.449 4.409 3.960 -0.000 0.000 0.305 156 G C -1.512 173.230 174.900 -0.263 0.000 1.311 156 G CA -0.183 44.558 45.100 -0.599 0.000 0.813 156 G HN 0.158 nan 8.290 nan 0.000 0.480 157 V N -1.179 118.644 119.914 -0.152 0.000 3.083 157 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 157 V C 1.820 177.974 176.094 0.100 0.000 1.077 157 V CA 0.339 62.650 62.300 0.019 0.000 1.073 157 V CB 1.400 33.243 31.823 0.035 0.000 1.081 157 V HN 0.983 nan 8.190 nan 0.000 0.474 158 R N 1.759 122.227 120.500 -0.054 0.000 2.073 158 R HA 0.068 4.408 4.340 -0.000 0.000 0.234 158 R C 0.429 176.425 176.300 -0.507 0.000 1.134 158 R CA 1.748 57.638 56.100 -0.351 0.000 0.952 158 R CB -0.428 29.502 30.300 -0.617 0.000 0.850 158 R HN 0.724 nan 8.270 nan 0.000 0.433 159 F N 2.693 122.696 119.950 0.088 0.000 2.371 159 F HA 0.416 4.943 4.527 -0.000 0.000 0.343 159 F C -1.952 173.896 175.800 0.080 0.000 1.150 159 F CA -2.767 55.277 58.000 0.074 0.000 1.220 159 F CB 0.933 39.965 39.000 0.053 0.000 1.475 159 F HN 0.024 nan 8.300 nan 0.000 0.521 160 P HA 0.314 nan 4.420 nan 0.000 0.275 160 P C -0.367 177.015 177.300 0.136 0.000 1.227 160 P CA -0.205 62.996 63.100 0.169 0.000 0.781 160 P CB 1.440 33.258 31.700 0.196 0.000 0.906 161 A N 2.883 125.759 122.820 0.094 0.000 2.407 161 A HA 0.352 4.671 4.320 -0.000 0.000 0.248 161 A C 0.744 178.354 177.584 0.044 0.000 1.082 161 A CA -0.165 51.913 52.037 0.067 0.000 0.785 161 A CB 0.206 19.233 19.000 0.045 0.000 1.020 161 A HN 0.586 nan 8.150 nan 0.000 0.489 162 M N 1.519 121.140 119.600 0.033 0.000 2.260 162 M HA 0.070 4.550 4.480 -0.000 0.000 0.326 162 M C 1.769 178.041 176.300 -0.047 0.000 0.930 162 M CA 0.995 56.291 55.300 -0.006 0.000 1.051 162 M CB -0.082 32.541 32.600 0.038 0.000 1.748 162 M HN 0.847 nan 8.290 nan 0.000 0.606 163 S N 0.080 115.774 115.700 -0.010 0.000 2.419 163 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 163 S C 1.132 175.730 174.600 -0.005 0.000 1.016 163 S CA 1.427 59.623 58.200 -0.005 0.000 0.974 163 S CB -0.585 62.624 63.200 0.015 0.000 0.786 163 S HN 0.621 nan 8.310 nan 0.000 0.492 164 D N 0.626 121.017 120.400 -0.015 0.000 2.525 164 D HA 0.479 5.119 4.640 -0.000 0.000 0.229 164 D C 1.330 177.600 176.300 -0.050 0.000 1.202 164 D CA 0.298 54.293 54.000 -0.010 0.000 0.828 164 D CB 0.144 40.943 40.800 -0.003 0.000 1.008 164 D HN 0.364 nan 8.370 nan 0.000 0.493 165 A N 0.164 122.912 122.820 -0.121 0.000 1.883 165 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 165 A C 0.409 177.745 177.584 -0.414 0.000 1.186 165 A CA 0.811 52.660 52.037 -0.313 0.000 0.624 165 A CB -0.856 17.833 19.000 -0.519 0.000 0.822 165 A HN 0.337 nan 8.150 nan 0.000 0.444 166 Y N 0.792 121.074 120.300 -0.031 0.000 2.535 166 Y HA 0.358 4.908 4.550 -0.000 0.000 0.349 166 Y C 0.081 175.980 175.900 -0.001 0.000 0.992 166 Y CA -1.381 56.713 58.100 -0.011 0.000 1.248 166 Y CB -0.157 38.285 38.460 -0.029 0.000 1.124 166 Y HN 0.296 nan 8.280 nan 0.000 0.520 167 D N 2.607 123.060 120.400 0.088 0.000 2.793 167 D HA -0.110 4.530 4.640 -0.000 0.000 0.230 167 D C 1.224 177.545 176.300 0.035 0.000 1.139 167 D CA 0.667 54.695 54.000 0.048 0.000 0.838 167 D CB 0.751 41.574 40.800 0.038 0.000 1.149 167 D HN 0.550 nan 8.370 nan 0.000 0.526 168 R N 2.578 123.094 120.500 0.028 0.000 2.081 168 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 168 R C 1.247 177.549 176.300 0.005 0.000 1.131 168 R CA 1.469 57.584 56.100 0.025 0.000 0.960 168 R CB -0.015 30.300 30.300 0.024 0.000 0.856 168 R HN 0.594 nan 8.270 nan 0.000 0.436 169 D N 0.176 120.567 120.400 -0.015 0.000 2.117 169 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 169 D C 1.846 178.100 176.300 -0.077 0.000 0.987 169 D CA 1.178 55.159 54.000 -0.032 0.000 0.829 169 D CB -0.071 40.709 40.800 -0.033 0.000 0.961 169 D HN 0.102 nan 8.370 nan 0.000 0.460 170 M N 0.327 119.838 119.600 -0.150 0.000 2.229 170 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 170 M C 2.078 178.234 176.300 -0.240 0.000 1.063 170 M CA 0.788 55.882 55.300 -0.343 0.000 1.114 170 M CB -0.826 31.372 32.600 -0.670 0.000 1.387 170 M HN 0.044 nan 8.290 nan 0.000 0.420 171 R N 0.472 120.918 120.500 -0.089 0.000 2.073 171 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 171 R C 1.981 178.357 176.300 0.126 0.000 1.134 171 R CA 1.695 57.807 56.100 0.020 0.000 0.952 171 R CB -0.131 30.209 30.300 0.067 0.000 0.850 171 R HN 0.471 nan 8.270 nan 0.000 0.433 172 Q N 0.055 119.908 119.800 0.089 0.000 2.050 172 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 172 Q C 2.153 178.223 176.000 0.118 0.000 0.980 172 Q CA 1.373 57.248 55.803 0.120 0.000 0.840 172 Q CB 0.023 28.795 28.738 0.057 0.000 0.898 172 Q HN 0.196 nan 8.270 nan 0.000 0.424 173 K N 0.708 121.127 120.400 0.032 0.000 2.032 173 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 173 K C 2.103 178.762 176.600 0.098 0.000 1.048 173 K CA 1.356 57.656 56.287 0.022 0.000 0.927 173 K CB -0.590 31.857 32.500 -0.089 0.000 0.712 173 K HN 0.205 nan 8.250 nan 0.000 0.441 174 A N 1.836 124.707 122.820 0.085 0.000 1.883 174 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 174 A C 2.090 179.898 177.584 0.374 0.000 1.186 174 A CA 1.597 53.793 52.037 0.264 0.000 0.624 174 A CB -0.762 18.393 19.000 0.259 0.000 0.822 174 A HN 0.336 nan 8.150 nan 0.000 0.444 175 H N -0.286 118.946 119.070 0.270 0.000 2.353 175 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 175 H C 2.622 178.089 175.328 0.232 0.000 1.090 175 H CA 1.679 57.858 56.048 0.218 0.000 1.327 175 H CB -0.300 29.531 29.762 0.115 0.000 1.383 175 H HN 0.494 nan 8.280 nan 0.000 0.508 176 S N -0.047 115.828 115.700 0.292 0.000 2.368 176 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 176 S C 2.275 177.001 174.600 0.209 0.000 1.030 176 S CA 1.644 59.965 58.200 0.202 0.000 0.999 176 S CB -0.289 62.993 63.200 0.136 0.000 0.844 176 S HN 0.470 nan 8.310 nan 0.000 0.459 177 T N 1.205 115.918 114.554 0.264 0.000 2.746 177 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 177 T C 1.333 176.206 174.700 0.288 0.000 1.039 177 T CA 0.947 63.221 62.100 0.289 0.000 1.142 177 T CB -0.317 68.781 68.868 0.383 0.000 0.866 177 T HN 0.583 nan 8.240 nan 0.000 0.444 178 W N 2.351 123.711 121.300 0.101 0.000 2.342 178 W HA -0.121 4.539 4.660 0.000 0.000 0.297 178 W C 1.813 178.281 176.519 -0.085 0.000 1.213 178 W CA 1.188 58.423 57.345 -0.184 0.000 1.251 178 W CB -0.148 29.143 29.460 -0.282 0.000 1.136 178 W HN 0.284 nan 8.180 nan 0.000 0.526 179 K N 0.067 120.567 120.400 0.167 0.000 2.097 179 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 179 K C 2.078 178.664 176.600 -0.024 0.000 1.050 179 K CA 1.521 57.847 56.287 0.065 0.000 0.938 179 K CB -0.439 32.135 32.500 0.124 0.000 0.718 179 K HN 0.249 nan 8.250 nan 0.000 0.442 180 Q N 0.247 120.049 119.800 0.004 0.000 2.226 180 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 180 Q C 1.934 177.884 176.000 -0.084 0.000 0.975 180 Q CA 1.196 56.989 55.803 -0.018 0.000 0.866 180 Q CB -0.073 28.677 28.738 0.020 0.000 0.915 180 Q HN 0.366 nan 8.270 nan 0.000 0.440 181 M N -0.829 118.672 119.600 -0.165 0.000 2.476 181 M HA 0.014 4.494 4.480 -0.000 0.000 0.262 181 M C 1.062 177.182 176.300 -0.300 0.000 1.079 181 M CA 0.967 56.106 55.300 -0.269 0.000 1.104 181 M CB 0.016 32.336 32.600 -0.466 0.000 1.409 181 M HN 0.383 nan 8.290 nan 0.000 0.467 182 G N 1.619 110.256 108.800 -0.272 0.000 2.246 182 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.273 182 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.273 182 G C -0.379 174.351 174.900 -0.284 0.000 1.055 182 G CA -0.186 44.785 45.100 -0.215 0.000 0.851 182 G HN 0.408 nan 8.290 nan 0.000 0.500 183 E N -0.469 119.436 120.200 -0.493 0.000 2.344 183 E HA 0.160 4.510 4.350 -0.000 0.000 0.270 183 E C 1.287 177.779 176.600 -0.180 0.000 1.021 183 E CA -0.293 55.806 56.400 -0.501 0.000 0.887 183 E CB 1.059 30.073 29.700 -1.143 0.000 0.997 183 E HN 0.613 nan 8.360 nan 0.000 0.429 184 Q N 2.284 122.029 119.800 -0.092 0.000 2.123 184 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 184 Q C 0.439 176.481 176.000 0.070 0.000 0.966 184 Q CA 0.892 56.690 55.803 -0.008 0.000 0.845 184 Q CB 0.311 29.040 28.738 -0.015 0.000 0.907 184 Q HN 0.116 nan 8.270 nan 0.000 0.439 185 R N 1.601 122.175 120.500 0.122 0.000 2.308 185 R HA 0.101 4.441 4.340 -0.000 0.000 0.305 185 R C -1.008 175.501 176.300 0.348 0.000 1.053 185 R CA 0.011 56.221 56.100 0.184 0.000 0.957 185 R CB 0.651 31.049 30.300 0.163 0.000 1.022 185 R HN 0.087 nan 8.270 nan 0.000 0.461 186 E N 2.601 122.924 120.200 0.206 0.000 2.404 186 E HA 0.017 4.367 4.350 -0.000 0.000 0.261 186 E C -0.519 175.989 176.600 -0.153 0.000 1.074 186 E CA -0.467 56.026 56.400 0.156 0.000 0.917 186 E CB 0.547 30.293 29.700 0.076 0.000 0.965 186 E HN 0.319 nan 8.360 nan 0.000 0.433 187 L N 3.314 124.198 121.223 -0.566 0.000 2.315 187 L HA 0.037 4.377 4.340 -0.000 0.000 0.283 187 L C -0.246 176.393 176.870 -0.386 0.000 1.089 187 L CA 0.090 54.312 54.840 -1.030 0.000 0.833 187 L CB 0.406 41.645 42.059 -1.367 0.000 1.170 187 L HN 0.339 nan 8.230 nan 0.000 0.442 188 Q N 4.238 123.811 119.800 -0.379 0.000 2.396 188 Q HA 0.405 4.745 4.340 -0.000 0.000 0.221 188 Q C -0.547 175.389 176.000 -0.106 0.000 1.025 188 Q CA -0.154 55.513 55.803 -0.226 0.000 0.946 188 Q CB 1.052 29.448 28.738 -0.571 0.000 1.224 188 Q HN 0.804 nan 8.270 nan 0.000 0.539 189 E N -1.808 118.421 120.200 0.049 0.000 2.375 189 E HA 0.762 5.112 4.350 -0.000 0.000 0.280 189 E C -0.788 175.911 176.600 0.166 0.000 0.972 189 E CA -0.844 55.608 56.400 0.087 0.000 0.782 189 E CB 1.489 31.269 29.700 0.133 0.000 1.229 189 E HN 0.644 nan 8.360 nan 0.000 0.439 190 G N 0.652 109.523 108.800 0.118 0.000 2.348 190 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 190 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 190 G C -1.280 173.657 174.900 0.062 0.000 1.258 190 G CA -0.523 44.653 45.100 0.127 0.000 0.868 190 G HN 0.459 nan 8.290 nan 0.000 0.488 191 T N 0.675 115.275 114.554 0.077 0.000 2.767 191 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 191 T C -1.136 173.642 174.700 0.130 0.000 0.963 191 T CA 0.094 62.236 62.100 0.071 0.000 1.019 191 T CB 1.089 69.992 68.868 0.058 0.000 0.923 191 T HN 0.496 nan 8.240 nan 0.000 0.468 192 Y N 3.721 124.029 120.300 0.014 0.000 2.330 192 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 192 Y C -0.524 175.413 175.900 0.060 0.000 1.036 192 Y CA -0.821 57.304 58.100 0.042 0.000 1.125 192 Y CB 0.955 39.427 38.460 0.020 0.000 1.194 192 Y HN 0.437 nan 8.280 nan 0.000 0.469 193 V N 8.759 128.410 119.914 -0.438 0.000 2.459 193 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 193 V C -0.818 174.958 176.094 -0.530 0.000 1.029 193 V CA -0.818 61.294 62.300 -0.313 0.000 0.874 193 V CB 1.428 33.150 31.823 -0.169 0.000 0.985 193 V HN 0.957 nan 8.190 nan 0.000 0.438 194 M N 7.232 126.691 119.600 -0.235 0.000 2.336 194 M HA 0.622 5.102 4.480 -0.000 0.000 0.342 194 M C -1.685 174.587 176.300 -0.047 0.000 1.128 194 M CA -0.617 54.624 55.300 -0.099 0.000 1.016 194 M CB 1.476 34.121 32.600 0.075 0.000 1.665 194 M HN 0.695 nan 8.290 nan 0.000 0.445 195 L N 2.663 123.894 121.223 0.014 0.000 2.303 195 L HA 0.782 5.122 4.340 -0.000 0.000 0.256 195 L C 0.722 177.660 176.870 0.113 0.000 1.034 195 L CA -0.628 54.239 54.840 0.045 0.000 0.832 195 L CB 0.064 42.136 42.059 0.021 0.000 1.403 195 L HN 0.709 nan 8.230 nan 0.000 0.419 196 G N -0.766 108.101 108.800 0.111 0.000 2.404 196 G HA2 0.376 4.336 3.960 -0.000 0.000 0.215 196 G HA3 0.376 4.336 3.960 -0.000 0.000 0.215 196 G C 0.757 175.756 174.900 0.165 0.000 1.174 196 G CA 0.848 46.033 45.100 0.141 0.000 0.780 196 G HN 1.440 nan 8.290 nan 0.000 0.537 197 G N 0.114 108.953 108.800 0.066 0.000 2.693 197 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.226 197 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.226 197 G C -0.925 173.936 174.900 -0.067 0.000 1.354 197 G CA 0.231 45.304 45.100 -0.044 0.000 0.873 197 G HN 0.415 nan 8.290 nan 0.000 0.562 198 P HA 0.064 nan 4.420 nan 0.000 0.240 198 P C 0.674 177.636 177.300 -0.563 0.000 1.190 198 P CA 0.678 63.427 63.100 -0.585 0.000 0.781 198 P CB -0.256 31.038 31.700 -0.677 0.000 0.931 199 N N 0.652 119.142 118.700 -0.349 0.000 2.453 199 N HA -0.028 4.712 4.740 -0.000 0.000 0.253 199 N C -0.492 174.828 175.510 -0.317 0.000 1.252 199 N CA -0.092 52.771 53.050 -0.311 0.000 0.917 199 N CB 0.422 38.828 38.487 -0.134 0.000 1.117 199 N HN -0.182 nan 8.380 nan 0.000 0.442 200 F N 0.342 120.256 119.950 -0.061 0.000 2.380 200 F HA 0.183 4.710 4.527 -0.000 0.000 0.325 200 F C 0.976 176.760 175.800 -0.027 0.000 1.136 200 F CA -0.463 57.512 58.000 -0.042 0.000 1.171 200 F CB 0.344 39.324 39.000 -0.034 0.000 1.230 200 F HN 0.425 nan 8.300 nan 0.000 0.554 201 E N -0.184 120.141 120.200 0.207 0.000 2.404 201 E HA 0.226 4.576 4.350 -0.000 0.000 0.261 201 E C 0.153 176.799 176.600 0.075 0.000 1.074 201 E CA -0.222 56.239 56.400 0.101 0.000 0.917 201 E CB 0.155 29.901 29.700 0.077 0.000 0.965 201 E HN 0.583 nan 8.360 nan 0.000 0.433 202 T N -2.125 112.457 114.554 0.047 0.000 2.847 202 T HA 0.204 4.554 4.350 -0.000 0.000 0.279 202 T C 1.170 175.884 174.700 0.023 0.000 0.984 202 T CA -0.840 61.280 62.100 0.032 0.000 0.988 202 T CB 0.853 69.736 68.868 0.024 0.000 1.040 202 T HN 0.118 nan 8.240 nan 0.000 0.528 203 V N 1.480 121.403 119.914 0.015 0.000 2.343 203 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 203 V C 3.121 179.219 176.094 0.008 0.000 1.051 203 V CA 2.284 64.589 62.300 0.008 0.000 1.036 203 V CB -1.644 30.182 31.823 0.004 0.000 0.654 203 V HN 1.077 nan 8.190 nan 0.000 0.451 204 A N -0.318 122.508 122.820 0.009 0.000 1.908 204 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 204 A C 2.169 179.760 177.584 0.012 0.000 1.181 204 A CA 2.071 54.113 52.037 0.009 0.000 0.627 204 A CB -0.479 18.527 19.000 0.010 0.000 0.818 204 A HN 0.640 nan 8.150 nan 0.000 0.445 205 E N -0.964 119.245 120.200 0.015 0.000 2.072 205 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 205 E C 2.073 178.681 176.600 0.013 0.000 0.985 205 E CA 1.250 57.660 56.400 0.018 0.000 0.801 205 E CB -0.355 29.359 29.700 0.023 0.000 0.750 205 E HN 0.682 nan 8.360 nan 0.000 0.452 206 C N 0.610 119.916 119.300 0.011 0.000 2.429 206 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 206 C C 2.548 177.535 174.990 -0.005 0.000 1.262 206 C CA 0.540 59.560 59.018 0.003 0.000 1.733 206 C CB -0.846 26.895 27.740 0.002 0.000 2.010 206 C HN 0.387 nan 8.230 nan 0.000 0.483 207 R N 0.414 120.913 120.500 -0.003 0.000 2.081 207 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 207 R C 2.250 178.549 176.300 -0.002 0.000 1.131 207 R CA 1.275 57.372 56.100 -0.006 0.000 0.960 207 R CB -0.627 29.671 30.300 -0.003 0.000 0.856 207 R HN 0.566 nan 8.270 nan 0.000 0.436 208 L N 1.190 122.416 121.223 0.005 0.000 1.989 208 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 208 L C 2.151 179.029 176.870 0.012 0.000 1.071 208 L CA 1.574 56.422 54.840 0.012 0.000 0.749 208 L CB -0.263 41.808 42.059 0.019 0.000 0.890 208 L HN 0.192 nan 8.230 nan 0.000 0.431 209 L N -0.420 120.807 121.223 0.007 0.000 2.012 209 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 209 L C 2.858 179.723 176.870 -0.010 0.000 1.073 209 L CA 1.384 56.224 54.840 0.000 0.000 0.748 209 L CB -0.651 41.400 42.059 -0.013 0.000 0.891 209 L HN 0.318 nan 8.230 nan 0.000 0.431 210 R N 1.073 121.561 120.500 -0.020 0.000 2.073 210 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 210 R C 1.791 178.077 176.300 -0.023 0.000 1.134 210 R CA 1.918 57.997 56.100 -0.035 0.000 0.952 210 R CB -0.808 29.465 30.300 -0.044 0.000 0.850 210 R HN 0.447 nan 8.270 nan 0.000 0.433 211 N N -0.184 118.510 118.700 -0.011 0.000 2.453 211 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 211 N C 1.102 176.617 175.510 0.008 0.000 1.041 211 N CA 0.721 53.769 53.050 -0.003 0.000 0.900 211 N CB -0.027 38.460 38.487 0.000 0.000 0.961 211 N HN 0.224 nan 8.380 nan 0.000 0.443 212 L N -0.345 120.889 121.223 0.017 0.000 2.554 212 L HA 0.092 4.432 4.340 -0.000 0.000 0.226 212 L C 1.292 178.182 176.870 0.034 0.000 1.137 212 L CA 0.243 55.106 54.840 0.038 0.000 0.863 212 L CB -0.064 42.030 42.059 0.058 0.000 0.985 212 L HN 0.271 nan 8.230 nan 0.000 0.451 213 G N -0.216 108.591 108.800 0.012 0.000 2.148 213 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.203 213 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.203 213 G C 0.267 175.167 174.900 0.000 0.000 0.993 213 G CA -0.118 44.986 45.100 0.007 0.000 0.661 213 G HN 0.439 nan 8.290 nan 0.000 0.518 214 A N -0.003 122.812 122.820 -0.009 0.000 2.354 214 A HA 0.650 4.970 4.320 -0.000 0.000 0.269 214 A C 0.930 178.484 177.584 -0.048 0.000 1.109 214 A CA 0.461 52.486 52.037 -0.019 0.000 0.800 214 A CB 0.501 19.480 19.000 -0.035 0.000 1.045 214 A HN 0.157 nan 8.150 nan 0.000 0.489 215 D N 0.522 120.906 120.400 -0.025 0.000 2.380 215 D HA 0.320 4.960 4.640 -0.000 0.000 0.212 215 D C 0.518 176.836 176.300 0.031 0.000 1.021 215 D CA 1.356 55.307 54.000 -0.082 0.000 0.884 215 D CB 0.612 41.415 40.800 0.005 0.000 1.001 215 D HN 0.672 nan 8.370 nan 0.000 0.506 216 A N 0.550 123.428 122.820 0.097 0.000 2.572 216 A HA 0.574 4.894 4.320 -0.000 0.000 0.295 216 A C -1.426 176.105 177.584 -0.088 0.000 1.072 216 A CA -0.569 51.545 52.037 0.129 0.000 0.691 216 A CB 2.439 21.626 19.000 0.312 0.000 1.291 216 A HN -0.064 nan 8.150 nan 0.000 0.404 217 V N 0.780 120.636 119.914 -0.097 0.000 2.735 217 V HA 0.953 5.073 4.120 -0.000 0.000 0.310 217 V C 0.155 176.165 176.094 -0.140 0.000 1.061 217 V CA 0.717 62.866 62.300 -0.252 0.000 0.913 217 V CB 1.872 33.633 31.823 -0.103 0.000 1.005 217 V HN 1.974 nan 8.190 nan 0.000 0.428 218 G N 4.368 113.019 108.800 -0.249 0.000 2.606 218 G HA2 0.494 4.454 3.960 -0.000 0.000 0.300 218 G HA3 0.494 4.454 3.960 -0.000 0.000 0.300 218 G C -0.900 174.117 174.900 0.195 0.000 1.360 218 G CA -0.585 44.611 45.100 0.160 0.000 0.783 218 G HN 0.685 nan 8.290 nan 0.000 0.484 219 M N 1.322 121.127 119.600 0.340 0.000 2.692 219 M HA 0.363 4.843 4.480 -0.000 0.000 0.372 219 M C 0.399 176.956 176.300 0.428 0.000 1.192 219 M CA -0.296 55.217 55.300 0.354 0.000 0.928 219 M CB 0.858 33.702 32.600 0.406 0.000 1.366 219 M HN 0.608 nan 8.290 nan 0.000 0.517 220 S N -2.769 113.182 115.700 0.418 0.000 2.929 220 S HA 0.678 5.147 4.470 -0.000 0.000 0.311 220 S C 0.540 175.222 174.600 0.136 0.000 1.213 220 S CA 0.239 58.600 58.200 0.269 0.000 0.908 220 S CB 1.634 64.995 63.200 0.267 0.000 1.287 220 S HN 0.243 nan 8.310 nan 0.000 0.594 221 T N 0.150 114.693 114.554 -0.018 0.000 12.724 221 T HA -0.281 4.069 4.350 -0.000 0.000 0.418 221 T C 1.405 176.032 174.700 -0.122 0.000 1.446 221 T CA 1.788 63.819 62.100 -0.115 0.000 2.382 221 T CB -2.275 66.421 68.868 -0.287 0.000 2.829 221 T HN 1.063 nan 8.240 nan 0.000 0.744 222 V N 3.714 123.558 119.914 -0.117 0.000 2.278 222 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 222 V C 0.217 176.116 176.094 -0.326 0.000 1.062 222 V CA 2.795 64.931 62.300 -0.273 0.000 1.038 222 V CB -1.652 29.937 31.823 -0.390 0.000 0.646 222 V HN 0.566 nan 8.190 nan 0.000 0.447 223 P HA -0.160 nan 4.420 nan 0.000 0.217 223 P C 1.423 178.575 177.300 -0.247 0.000 1.150 223 P CA 1.516 64.338 63.100 -0.464 0.000 0.832 223 P CB 0.052 31.294 31.700 -0.763 0.000 0.787 224 E N -0.120 119.970 120.200 -0.183 0.000 2.077 224 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 224 E C 2.183 178.711 176.600 -0.121 0.000 0.989 224 E CA 0.956 57.275 56.400 -0.135 0.000 0.800 224 E CB -0.683 28.949 29.700 -0.114 0.000 0.746 224 E HN 0.020 nan 8.360 nan 0.000 0.452 225 V N 1.288 121.134 119.914 -0.113 0.000 2.343 225 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 225 V C 2.198 178.237 176.094 -0.090 0.000 1.051 225 V CA 1.523 63.757 62.300 -0.110 0.000 1.036 225 V CB -0.394 31.385 31.823 -0.074 0.000 0.654 225 V HN 0.275 nan 8.190 nan 0.000 0.451 226 I N -0.421 120.105 120.570 -0.073 0.000 2.179 226 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 226 I C 2.368 178.457 176.117 -0.046 0.000 1.088 226 I CA 1.328 62.602 61.300 -0.044 0.000 1.357 226 I CB -0.375 37.579 38.000 -0.078 0.000 1.051 226 I HN 0.144 nan 8.210 nan 0.000 0.409 227 V N 0.894 120.754 119.914 -0.089 0.000 2.427 227 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 227 V C 2.672 178.723 176.094 -0.072 0.000 1.051 227 V CA 1.847 64.090 62.300 -0.096 0.000 1.048 227 V CB -0.912 30.819 31.823 -0.152 0.000 0.666 227 V HN 0.483 nan 8.190 nan 0.000 0.456 228 A N 0.077 122.846 122.820 -0.085 0.000 1.858 228 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 228 A C 2.347 179.904 177.584 -0.046 0.000 1.190 228 A CA 1.576 53.569 52.037 -0.073 0.000 0.617 228 A CB -0.462 18.491 19.000 -0.079 0.000 0.827 228 A HN 0.392 nan 8.150 nan 0.000 0.443 229 R N -0.783 119.690 120.500 -0.044 0.000 2.096 229 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 229 R C 2.144 178.454 176.300 0.017 0.000 1.127 229 R CA 1.504 57.587 56.100 -0.029 0.000 0.968 229 R CB -1.276 28.996 30.300 -0.047 0.000 0.861 229 R HN 0.865 nan 8.270 nan 0.000 0.440 230 H N 0.602 119.641 119.070 -0.052 0.000 2.352 230 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 230 H C 1.386 176.707 175.328 -0.011 0.000 1.097 230 H CA 1.970 57.999 56.048 -0.031 0.000 1.311 230 H CB 0.194 29.926 29.762 -0.049 0.000 1.377 230 H HN 0.340 nan 8.280 nan 0.000 0.504 231 C N -0.457 118.811 119.300 -0.054 0.000 2.625 231 C HA 0.548 5.008 4.460 -0.000 0.000 0.285 231 C C 1.672 176.645 174.990 -0.028 0.000 1.279 231 C CA 0.273 59.259 59.018 -0.054 0.000 1.698 231 C CB -0.683 27.056 27.740 -0.001 0.000 1.821 231 C HN 0.762 nan 8.230 nan 0.000 0.600 232 G N 0.931 109.707 108.800 -0.040 0.000 2.141 232 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 232 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 232 G C -0.152 174.742 174.900 -0.011 0.000 0.982 232 G CA 0.228 45.314 45.100 -0.024 0.000 0.662 232 G HN 0.666 nan 8.290 nan 0.000 0.527 233 L N 0.403 121.618 121.223 -0.013 0.000 2.397 233 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 233 L C 1.382 178.247 176.870 -0.009 0.000 1.148 233 L CA -0.767 54.070 54.840 -0.005 0.000 0.825 233 L CB 0.771 42.826 42.059 -0.007 0.000 1.117 233 L HN 0.304 nan 8.230 nan 0.000 0.456 234 R N 2.090 122.599 120.500 0.015 0.000 2.438 234 R HA 0.489 4.829 4.340 -0.000 0.000 0.287 234 R C -1.371 174.958 176.300 0.048 0.000 1.077 234 R CA -0.357 55.764 56.100 0.035 0.000 1.034 234 R CB 0.920 31.259 30.300 0.065 0.000 0.993 234 R HN 0.441 nan 8.270 nan 0.000 0.459 235 V N 5.980 125.917 119.914 0.039 0.000 2.789 235 V HA 0.606 4.726 4.120 -0.000 0.000 0.311 235 V C -0.937 175.257 176.094 0.166 0.000 1.073 235 V CA -0.648 61.659 62.300 0.011 0.000 0.921 235 V CB 1.563 33.291 31.823 -0.157 0.000 1.009 235 V HN 0.792 nan 8.190 nan 0.000 0.426 236 F N 1.465 121.385 119.950 -0.050 0.000 2.678 236 F HA 1.001 5.528 4.527 -0.000 0.000 0.308 236 F C -0.226 175.482 175.800 -0.153 0.000 1.118 236 F CA -0.411 57.551 58.000 -0.063 0.000 0.959 236 F CB 1.661 40.585 39.000 -0.126 0.000 1.305 236 F HN 0.810 nan 8.300 nan 0.000 0.443 237 G N 0.864 109.505 108.800 -0.264 0.000 2.600 237 G HA2 0.705 4.665 3.960 -0.000 0.000 0.293 237 G HA3 0.705 4.665 3.960 -0.000 0.000 0.293 237 G C -2.511 171.910 174.900 -0.799 0.000 1.408 237 G CA -1.016 43.809 45.100 -0.458 0.000 0.782 237 G HN 0.667 nan 8.290 nan 0.000 0.482 238 F N -0.486 119.437 119.950 -0.046 0.000 2.613 238 F HA 0.691 5.218 4.527 0.000 0.000 0.310 238 F C 0.212 175.982 175.800 -0.050 0.000 1.085 238 F CA -0.843 57.138 58.000 -0.032 0.000 0.945 238 F CB 2.715 41.729 39.000 0.023 0.000 1.298 238 F HN 0.352 nan 8.300 nan 0.000 0.455 239 S N 2.070 117.863 115.700 0.155 0.000 2.454 239 S HA 0.590 5.060 4.470 -0.000 0.000 0.306 239 S C -1.262 173.403 174.600 0.107 0.000 1.100 239 S CA -0.507 57.764 58.200 0.118 0.000 1.087 239 S CB 1.498 64.796 63.200 0.164 0.000 1.019 239 S HN 0.513 nan 8.310 nan 0.000 0.480 240 L N 5.214 126.498 121.223 0.102 0.000 2.260 240 L HA 0.475 4.815 4.340 -0.000 0.000 0.289 240 L C -0.727 176.186 176.870 0.072 0.000 1.057 240 L CA -0.278 54.603 54.840 0.068 0.000 0.811 240 L CB 0.188 42.289 42.059 0.070 0.000 1.184 240 L HN 0.483 nan 8.230 nan 0.000 0.429 241 I N 5.605 126.196 120.570 0.035 0.000 2.389 241 I HA 0.041 4.211 4.170 -0.000 0.000 0.295 241 I C 1.464 177.615 176.117 0.058 0.000 1.117 241 I CA 0.298 61.634 61.300 0.061 0.000 1.317 241 I CB -0.053 37.968 38.000 0.035 0.000 1.431 241 I HN 0.792 nan 8.210 nan 0.000 0.521 242 T N 2.074 116.671 114.554 0.071 0.000 3.100 242 T HA 0.068 4.418 4.350 -0.000 0.000 0.253 242 T C 0.590 175.306 174.700 0.026 0.000 1.118 242 T CA -0.136 61.994 62.100 0.050 0.000 1.058 242 T CB -0.144 68.761 68.868 0.062 0.000 0.953 242 T HN 0.709 nan 8.240 nan 0.000 0.515 243 N N -0.411 118.308 118.700 0.032 0.000 3.452 243 N HA 0.101 4.841 4.740 -0.000 0.000 0.231 243 N C -2.079 173.450 175.510 0.031 0.000 1.264 243 N CA -0.784 52.271 53.050 0.008 0.000 0.928 243 N CB 1.623 40.083 38.487 -0.046 0.000 1.547 243 N HN 0.101 nan 8.380 nan 0.000 0.509 244 K N 1.681 122.095 120.400 0.023 0.000 2.253 244 K HA 0.355 4.675 4.320 -0.000 0.000 0.277 244 K C 0.566 177.168 176.600 0.003 0.000 1.053 244 K CA -0.669 55.640 56.287 0.036 0.000 0.892 244 K CB 0.953 33.476 32.500 0.039 0.000 1.102 244 K HN 0.479 nan 8.250 nan 0.000 0.469 268 A N 0.322 123.158 122.820 0.026 0.000 1.858 268 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 268 A C 2.049 179.645 177.584 0.020 0.000 1.190 268 A CA 2.208 54.259 52.037 0.024 0.000 0.617 268 A CB -0.688 18.323 19.000 0.018 0.000 0.827 268 A HN 0.637 nan 8.150 nan 0.000 0.443 269 Q N -0.739 119.068 119.800 0.012 0.000 2.124 269 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 269 Q C 2.058 178.064 176.000 0.010 0.000 0.977 269 Q CA 2.012 57.819 55.803 0.006 0.000 0.850 269 Q CB -0.082 28.655 28.738 -0.001 0.000 0.901 269 Q HN 0.490 nan 8.270 nan 0.000 0.429 270 K N 0.375 120.783 120.400 0.014 0.000 2.057 270 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 270 K C 1.827 178.469 176.600 0.071 0.000 1.050 270 K CA 1.018 57.313 56.287 0.013 0.000 0.935 270 K CB -0.563 31.943 32.500 0.011 0.000 0.715 270 K HN 0.264 nan 8.250 nan 0.000 0.439 271 L N 1.451 122.723 121.223 0.081 0.000 2.093 271 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 271 L C 1.646 178.555 176.870 0.065 0.000 1.085 271 L CA 1.792 56.690 54.840 0.097 0.000 0.755 271 L CB -0.542 41.542 42.059 0.043 0.000 0.904 271 L HN 0.303 nan 8.230 nan 0.000 0.435 272 E N -0.922 119.299 120.200 0.036 0.000 2.077 272 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 272 E C 2.075 178.693 176.600 0.030 0.000 0.989 272 E CA 1.370 57.780 56.400 0.016 0.000 0.800 272 E CB -0.203 29.500 29.700 0.006 0.000 0.746 272 E HN 0.647 nan 8.360 nan 0.000 0.452 273 Q N 0.144 119.972 119.800 0.047 0.000 2.084 273 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 273 Q C 2.068 178.139 176.000 0.118 0.000 0.978 273 Q CA 1.221 57.054 55.803 0.051 0.000 0.844 273 Q CB -0.154 28.596 28.738 0.020 0.000 0.898 273 Q HN 0.232 nan 8.270 nan 0.000 0.426 274 F N 0.827 120.745 119.950 -0.053 0.000 2.069 274 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 274 F C 2.034 177.813 175.800 -0.035 0.000 1.113 274 F CA 1.242 59.215 58.000 -0.045 0.000 1.214 274 F CB -0.768 38.200 39.000 -0.053 0.000 0.978 274 F HN -0.070 nan 8.300 nan 0.000 0.474 275 V N -0.397 119.445 119.914 -0.120 0.000 2.407 275 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 275 V C 2.521 178.587 176.094 -0.047 0.000 1.055 275 V CA 1.993 64.202 62.300 -0.151 0.000 1.049 275 V CB -1.039 30.733 31.823 -0.085 0.000 0.662 275 V HN 0.342 nan 8.190 nan 0.000 0.455 276 S N 0.096 115.791 115.700 -0.008 0.000 2.368 276 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 276 S C 1.888 176.499 174.600 0.017 0.000 1.030 276 S CA 1.465 59.669 58.200 0.007 0.000 0.999 276 S CB -0.329 62.878 63.200 0.013 0.000 0.844 276 S HN 0.486 nan 8.310 nan 0.000 0.459 277 L N 0.921 122.165 121.223 0.035 0.000 2.093 277 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 277 L C 2.128 179.017 176.870 0.031 0.000 1.085 277 L CA 0.889 55.759 54.840 0.050 0.000 0.755 277 L CB -0.572 41.550 42.059 0.105 0.000 0.904 277 L HN 0.284 nan 8.230 nan 0.000 0.435 278 L N -0.919 120.296 121.223 -0.014 0.000 2.265 278 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 278 L C 2.685 179.575 176.870 0.034 0.000 1.117 278 L CA 0.498 55.326 54.840 -0.021 0.000 0.782 278 L CB -0.310 41.707 42.059 -0.069 0.000 0.914 278 L HN 0.334 nan 8.230 nan 0.000 0.441 279 M N -0.497 119.130 119.600 0.045 0.000 2.144 279 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 279 M C 2.521 178.842 176.300 0.035 0.000 1.067 279 M CA 1.988 57.319 55.300 0.051 0.000 1.095 279 M CB -1.236 31.383 32.600 0.032 0.000 1.365 279 M HN 0.311 nan 8.290 nan 0.000 0.406 280 A N -0.985 121.849 122.820 0.024 0.000 2.067 280 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 280 A C 2.370 179.961 177.584 0.011 0.000 1.158 280 A CA 1.744 53.792 52.037 0.018 0.000 0.661 280 A CB -0.531 18.481 19.000 0.019 0.000 0.801 280 A HN 0.500 nan 8.150 nan 0.000 0.452 281 S N -0.510 115.191 115.700 0.001 0.000 2.501 281 S HA 0.217 4.687 4.470 -0.000 0.000 0.220 281 S C 0.663 175.239 174.600 -0.040 0.000 0.997 281 S CA -0.224 57.962 58.200 -0.023 0.000 0.919 281 S CB -0.237 62.936 63.200 -0.045 0.000 0.778 281 S HN 0.504 nan 8.310 nan 0.000 0.523 282 I N 3.361 123.922 120.570 -0.015 0.000 2.618 282 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 282 I C -2.067 174.055 176.117 0.008 0.000 1.146 282 I CA -1.892 59.410 61.300 0.004 0.000 1.425 282 I CB 0.263 38.311 38.000 0.079 0.000 1.383 282 I HN 0.008 nan 8.210 nan 0.000 0.562 283 P HA 0.242 nan 4.420 nan 0.000 0.273 283 P C -0.463 176.847 177.300 0.016 0.000 1.258 283 P CA -0.025 63.078 63.100 0.006 0.000 0.802 283 P CB 0.446 32.147 31.700 0.003 0.000 1.040 284 V N 0.000 119.922 119.914 0.014 0.000 2.409 284 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 284 V CA 0.000 62.309 62.300 0.016 0.000 1.235 284 V CB 0.000 31.835 31.823 0.021 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556