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 1kzj_1_E DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIGD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.646 176.600 0.077 0.000 0.988 2 K CA 0.000 56.341 56.287 0.089 0.000 0.838 2 K CB 0.000 32.531 32.500 0.051 0.000 1.064 3 Q N 0.284 120.113 119.800 0.049 0.000 2.112 3 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 3 Q C 1.714 177.764 176.000 0.083 0.000 0.987 3 Q CA 2.385 58.186 55.803 -0.002 0.000 0.858 3 Q CB -0.406 28.194 28.738 -0.230 0.000 0.905 3 Q HN 0.438 nan 8.270 nan 0.000 0.420 4 Y N 0.547 120.888 120.300 0.070 0.000 2.181 4 Y HA -0.153 4.397 4.550 -0.001 0.000 0.288 4 Y C 1.610 177.513 175.900 0.004 0.000 1.146 4 Y CA 1.308 59.430 58.100 0.038 0.000 1.164 4 Y CB -0.020 38.476 38.460 0.059 0.000 0.982 4 Y HN 0.041 nan 8.280 nan 0.000 0.515 5 L N -0.275 120.962 121.223 0.023 0.000 2.109 5 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 5 L C 2.214 179.027 176.870 -0.095 0.000 1.086 5 L CA 1.447 56.253 54.840 -0.058 0.000 0.760 5 L CB -0.512 41.578 42.059 0.051 0.000 0.910 5 L HN 0.210 nan 8.230 nan 0.000 0.437 6 E N -0.049 120.122 120.200 -0.047 0.000 2.333 6 E HA -0.235 4.115 4.350 -0.001 0.000 0.198 6 E C 1.938 178.491 176.600 -0.078 0.000 1.007 6 E CA 0.721 57.098 56.400 -0.038 0.000 0.845 6 E CB 0.076 29.775 29.700 -0.002 0.000 0.766 6 E HN 0.255 nan 8.360 nan 0.000 0.507 7 L N -0.084 121.038 121.223 -0.169 0.000 2.127 7 L HA -0.015 4.325 4.340 -0.001 0.000 0.203 7 L C 1.955 178.647 176.870 -0.297 0.000 1.080 7 L CA 1.410 56.073 54.840 -0.296 0.000 0.768 7 L CB -0.150 41.667 42.059 -0.403 0.000 0.924 7 L HN 0.084 nan 8.230 nan 0.000 0.444 8 M N -0.933 118.472 119.600 -0.325 0.000 2.149 8 M HA -0.239 4.240 4.480 -0.001 0.000 0.261 8 M C 2.268 178.472 176.300 -0.160 0.000 1.064 8 M CA 1.829 56.974 55.300 -0.259 0.000 1.102 8 M CB -0.331 32.115 32.600 -0.256 0.000 1.369 8 M HN 0.335 nan 8.290 nan 0.000 0.408 9 Q N 0.882 120.609 119.800 -0.121 0.000 2.016 9 Q HA -0.127 4.213 4.340 -0.001 0.000 0.200 9 Q C 1.867 177.835 176.000 -0.054 0.000 0.978 9 Q CA 1.716 57.482 55.803 -0.062 0.000 0.833 9 Q CB -0.221 28.498 28.738 -0.033 0.000 0.895 9 Q HN 0.319 nan 8.270 nan 0.000 0.427 10 K N -0.718 119.643 120.400 -0.065 0.000 2.113 10 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 10 K C 1.676 178.247 176.600 -0.048 0.000 1.047 10 K CA 1.549 57.812 56.287 -0.040 0.000 0.928 10 K CB -0.009 32.473 32.500 -0.031 0.000 0.716 10 K HN 0.169 nan 8.250 nan 0.000 0.446 11 V N 1.310 121.171 119.914 -0.088 0.000 2.667 11 V HA -0.185 3.935 4.120 -0.001 0.000 0.252 11 V C 2.128 178.196 176.094 -0.043 0.000 1.065 11 V CA 1.186 63.444 62.300 -0.070 0.000 1.083 11 V CB -0.272 31.490 31.823 -0.101 0.000 0.692 11 V HN 0.276 nan 8.190 nan 0.000 0.468 12 L N -0.414 120.782 121.223 -0.045 0.000 2.068 12 L HA -0.062 4.277 4.340 -0.001 0.000 0.204 12 L C 2.381 179.252 176.870 0.001 0.000 1.076 12 L CA 1.310 56.138 54.840 -0.021 0.000 0.753 12 L CB -0.698 41.351 42.059 -0.016 0.000 0.910 12 L HN 0.278 nan 8.230 nan 0.000 0.439 13 D N 0.597 120.998 120.400 0.001 0.000 2.097 13 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 13 D C 1.285 177.592 176.300 0.011 0.000 0.989 13 D CA 1.489 55.495 54.000 0.010 0.000 0.827 13 D CB -0.034 40.771 40.800 0.009 0.000 0.966 13 D HN 0.577 nan 8.370 nan 0.000 0.456 14 E N 0.219 120.425 120.200 0.010 0.000 2.789 14 E HA 0.411 4.761 4.350 -0.001 0.000 0.208 14 E C 0.626 177.238 176.600 0.020 0.000 0.988 14 E CA -0.475 55.935 56.400 0.017 0.000 1.092 14 E CB 0.563 30.278 29.700 0.024 0.000 1.066 14 E HN -0.019 nan 8.360 nan 0.000 0.465 15 G N 0.377 109.184 108.800 0.012 0.000 2.502 15 G HA2 0.451 4.410 3.960 -0.001 0.000 0.305 15 G HA3 0.451 4.410 3.960 -0.001 0.000 0.305 15 G C -0.663 174.246 174.900 0.015 0.000 1.190 15 G CA -0.231 44.878 45.100 0.015 0.000 0.933 15 G HN 0.046 nan 8.290 nan 0.000 0.503 16 T N 0.140 114.704 114.554 0.016 0.000 2.876 16 T HA 0.311 4.661 4.350 -0.001 0.000 0.289 16 T C -0.171 174.530 174.700 0.002 0.000 1.014 16 T CA -0.315 61.791 62.100 0.010 0.000 0.986 16 T CB 1.777 70.651 68.868 0.011 0.000 1.021 16 T HN 0.475 nan 8.240 nan 0.000 0.458 17 Q N 2.343 122.142 119.800 -0.000 0.000 2.257 17 Q HA 0.133 4.472 4.340 -0.001 0.000 0.273 17 Q C -0.357 175.636 176.000 -0.011 0.000 1.153 17 Q CA 0.530 56.330 55.803 -0.005 0.000 0.922 17 Q CB 0.182 28.920 28.738 -0.001 0.000 1.242 17 Q HN 0.280 nan 8.270 nan 0.000 0.409 18 K N 3.182 123.569 120.400 -0.022 0.000 2.394 18 K HA 0.244 4.563 4.320 -0.001 0.000 0.260 18 K C -0.757 175.821 176.600 -0.037 0.000 0.967 18 K CA -0.398 55.872 56.287 -0.029 0.000 0.855 18 K CB 0.824 33.304 32.500 -0.034 0.000 1.101 18 K HN 0.524 nan 8.250 nan 0.000 0.433 19 N N 2.546 121.234 118.700 -0.020 0.000 2.340 19 N HA -0.005 4.735 4.740 -0.001 0.000 0.236 19 N C -0.953 174.546 175.510 -0.017 0.000 1.296 19 N CA 0.418 53.462 53.050 -0.009 0.000 0.896 19 N CB 0.474 38.961 38.487 0.001 0.000 1.127 19 N HN 0.694 nan 8.380 nan 0.000 0.442 20 D N -0.663 119.741 120.400 0.007 0.000 2.596 20 D HA 0.127 4.766 4.640 -0.001 0.000 0.234 20 D C 0.322 176.655 176.300 0.054 0.000 1.181 20 D CA -0.669 53.339 54.000 0.013 0.000 0.856 20 D CB 1.321 42.120 40.800 -0.001 0.000 1.498 20 D HN 0.404 nan 8.370 nan 0.000 0.446 21 R N 0.042 120.582 120.500 0.067 0.000 2.134 21 R HA -0.234 4.105 4.340 -0.001 0.000 0.248 21 R C 1.999 178.356 176.300 0.096 0.000 1.143 21 R CA 3.043 59.197 56.100 0.089 0.000 0.957 21 R CB -0.713 29.660 30.300 0.122 0.000 0.867 21 R HN 0.711 nan 8.270 nan 0.000 0.441 22 T N -3.290 111.332 114.554 0.113 0.000 3.007 22 T HA 0.038 4.387 4.350 -0.001 0.000 0.270 22 T C 1.377 176.113 174.700 0.060 0.000 1.107 22 T CA 1.122 63.275 62.100 0.088 0.000 1.118 22 T CB -0.082 68.834 68.868 0.081 0.000 0.889 22 T HN 0.559 nan 8.240 nan 0.000 0.506 23 G N 0.124 108.964 108.800 0.067 0.000 2.148 23 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.254 23 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.254 23 G C 0.793 175.725 174.900 0.053 0.000 0.981 23 G CA 0.653 45.783 45.100 0.049 0.000 0.670 23 G HN 0.591 nan 8.290 nan 0.000 0.528 24 T N 0.073 114.677 114.554 0.084 0.000 3.054 24 T HA 0.451 4.800 4.350 -0.001 0.000 0.259 24 T C 1.599 176.368 174.700 0.114 0.000 1.092 24 T CA 1.455 63.610 62.100 0.093 0.000 1.121 24 T CB 0.115 69.038 68.868 0.092 0.000 0.912 24 T HN 2.170 nan 8.240 nan 0.000 0.489 25 G N 1.787 110.649 108.800 0.104 0.000 2.722 25 G HA2 0.079 4.038 3.960 -0.001 0.000 0.686 25 G HA3 0.079 4.038 3.960 -0.001 0.000 0.686 25 G C -0.182 174.728 174.900 0.017 0.000 1.282 25 G CA -0.479 44.649 45.100 0.046 0.000 0.817 25 G HN 0.831 nan 8.290 nan 0.000 0.605 26 T N -1.849 112.669 114.554 -0.060 0.000 2.787 26 T HA 0.729 5.078 4.350 -0.001 0.000 0.297 26 T C -1.091 173.571 174.700 -0.063 0.000 1.221 26 T CA -0.729 61.295 62.100 -0.126 0.000 1.006 26 T CB 2.157 70.843 68.868 -0.303 0.000 1.328 26 T HN 1.706 nan 8.240 nan 0.000 0.509 27 L N 2.808 124.000 121.223 -0.052 0.000 2.366 27 L HA 0.687 5.026 4.340 -0.001 0.000 0.266 27 L C -0.029 176.840 176.870 -0.003 0.000 1.010 27 L CA 0.033 54.861 54.840 -0.020 0.000 0.879 27 L CB 0.950 42.997 42.059 -0.019 0.000 1.228 27 L HN 1.059 nan 8.230 nan 0.000 0.439 28 S N 5.365 121.076 115.700 0.019 0.000 2.607 28 S HA 0.893 5.363 4.470 -0.001 0.000 0.303 28 S C -0.350 174.291 174.600 0.069 0.000 1.086 28 S CA -0.729 57.508 58.200 0.061 0.000 0.995 28 S CB 1.734 64.997 63.200 0.105 0.000 1.084 28 S HN 0.582 nan 8.310 nan 0.000 0.507 29 I N -1.030 119.596 120.570 0.094 0.000 2.934 29 I HA 0.795 4.965 4.170 -0.001 0.000 0.306 29 I C -1.758 174.485 176.117 0.210 0.000 1.110 29 I CA -1.239 60.132 61.300 0.117 0.000 1.019 29 I CB 2.002 40.044 38.000 0.070 0.000 1.227 29 I HN 0.651 nan 8.210 nan 0.000 0.434 30 F N 3.302 123.274 119.950 0.037 0.000 2.467 30 F HA 0.772 5.299 4.527 -0.001 0.000 0.336 30 F C 0.389 176.212 175.800 0.038 0.000 1.123 30 F CA -0.052 57.969 58.000 0.035 0.000 0.964 30 F CB 1.407 40.421 39.000 0.025 0.000 1.136 30 F HN 0.965 nan 8.300 nan 0.000 0.447 31 G N 5.279 113.715 108.800 -0.607 0.000 3.445 31 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.680 31 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.680 31 G C -1.445 173.375 174.900 -0.133 0.000 0.972 31 G CA -0.212 44.593 45.100 -0.491 0.000 0.798 31 G HN 1.168 nan 8.290 nan 0.000 0.461 32 H N 1.697 120.632 119.070 -0.225 0.000 3.037 32 H HA 0.768 5.323 4.556 -0.001 0.000 0.355 32 H C -1.043 174.226 175.328 -0.098 0.000 1.263 32 H CA -0.434 55.566 56.048 -0.080 0.000 1.129 32 H CB 2.535 32.333 29.762 0.060 0.000 1.861 32 H HN 0.768 nan 8.280 nan 0.000 0.546 33 Q N 3.419 122.923 119.800 -0.493 0.000 2.352 33 Q HA 0.462 4.801 4.340 -0.001 0.000 0.270 33 Q C -1.534 174.332 176.000 -0.224 0.000 1.006 33 Q CA -0.683 54.982 55.803 -0.229 0.000 0.880 33 Q CB 2.536 31.127 28.738 -0.246 0.000 1.392 33 Q HN 0.706 nan 8.270 nan 0.000 0.401 34 M N 1.079 120.674 119.600 -0.007 0.000 2.716 34 M HA 0.705 5.184 4.480 -0.001 0.000 0.278 34 M C -1.429 174.757 176.300 -0.191 0.000 1.281 34 M CA -1.122 54.118 55.300 -0.101 0.000 0.814 34 M CB 2.723 35.302 32.600 -0.036 0.000 1.719 34 M HN 0.553 nan 8.290 nan 0.000 0.457 35 R N 0.906 121.179 120.500 -0.379 0.000 2.564 35 R HA 0.677 5.016 4.340 -0.001 0.000 0.284 35 R C -2.421 173.606 176.300 -0.456 0.000 1.031 35 R CA -0.392 55.527 56.100 -0.302 0.000 0.904 35 R CB 1.841 32.043 30.300 -0.165 0.000 1.199 35 R HN 0.740 nan 8.270 nan 0.000 0.443 36 F N 2.802 122.776 119.950 0.041 0.000 2.403 36 F HA 0.316 4.842 4.527 -0.001 0.000 0.355 36 F C 0.473 176.336 175.800 0.105 0.000 1.119 36 F CA -1.020 57.035 58.000 0.091 0.000 1.007 36 F CB 1.489 40.579 39.000 0.150 0.000 1.194 36 F HN 0.358 nan 8.300 nan 0.000 0.443 37 N N 4.534 123.353 118.700 0.198 0.000 2.466 37 N HA 0.091 4.830 4.740 -0.001 0.000 0.263 37 N C 1.092 176.710 175.510 0.180 0.000 1.178 37 N CA 0.236 53.380 53.050 0.157 0.000 0.983 37 N CB 0.416 38.962 38.487 0.098 0.000 1.331 37 N HN 0.756 nan 8.380 nan 0.000 0.500 38 L N 1.977 123.317 121.223 0.196 0.000 2.270 38 L HA -0.234 4.106 4.340 -0.001 0.000 0.217 38 L C 1.820 178.795 176.870 0.174 0.000 1.107 38 L CA 1.178 56.135 54.840 0.194 0.000 0.772 38 L CB -0.195 41.966 42.059 0.169 0.000 0.902 38 L HN 0.579 nan 8.230 nan 0.000 0.439 39 Q N -0.657 119.219 119.800 0.127 0.000 2.472 39 Q HA -0.111 4.228 4.340 -0.001 0.000 0.208 39 Q C 1.001 177.068 176.000 0.110 0.000 0.958 39 Q CA 0.554 56.423 55.803 0.109 0.000 0.932 39 Q CB 0.132 28.918 28.738 0.079 0.000 1.007 39 Q HN 0.520 nan 8.270 nan 0.000 0.508 40 D N -0.104 120.368 120.400 0.119 0.000 2.348 40 D HA 0.116 4.755 4.640 -0.001 0.000 0.211 40 D C 0.702 177.075 176.300 0.121 0.000 0.998 40 D CA 0.706 54.771 54.000 0.108 0.000 0.873 40 D CB 0.864 41.727 40.800 0.104 0.000 0.925 40 D HN 0.260 nan 8.370 nan 0.000 0.524 41 G N 0.243 109.132 108.800 0.148 0.000 2.326 41 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.413 41 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.413 41 G C -1.494 173.514 174.900 0.180 0.000 1.444 41 G CA -1.143 44.054 45.100 0.162 0.000 1.002 41 G HN 0.001 nan 8.290 nan 0.000 0.649 42 F N 3.356 123.316 119.950 0.016 0.000 2.506 42 F HA 0.498 5.025 4.527 -0.001 0.000 0.371 42 F C -1.162 174.595 175.800 -0.073 0.000 1.078 42 F CA -1.927 56.033 58.000 -0.066 0.000 1.195 42 F CB 1.190 40.077 39.000 -0.189 0.000 1.099 42 F HN 0.192 nan 8.300 nan 0.000 0.548 43 P HA 0.039 nan 4.420 nan 0.000 0.241 43 P C -0.939 176.026 177.300 -0.559 0.000 1.760 43 P CA 0.051 62.854 63.100 -0.496 0.000 1.081 43 P CB 0.227 31.528 31.700 -0.666 0.000 1.975 44 L N 4.406 125.471 121.223 -0.263 0.000 2.316 44 L HA 0.249 4.588 4.340 -0.001 0.000 0.280 44 L C -0.164 176.657 176.870 -0.082 0.000 1.006 44 L CA -0.868 53.849 54.840 -0.204 0.000 0.836 44 L CB 1.631 43.592 42.059 -0.162 0.000 1.221 44 L HN -0.124 nan 8.230 nan 0.000 0.418 45 V N 4.460 124.282 119.914 -0.153 0.000 2.742 45 V HA -0.103 4.016 4.120 -0.001 0.000 0.302 45 V C 1.551 177.732 176.094 0.146 0.000 1.133 45 V CA 1.582 63.827 62.300 -0.091 0.000 1.284 45 V CB 0.315 31.949 31.823 -0.316 0.000 0.850 45 V HN 0.999 nan 8.190 nan 0.000 0.494 46 T N -0.607 114.050 114.554 0.171 0.000 3.054 46 T HA -0.003 4.346 4.350 -0.001 0.000 0.255 46 T C 1.039 175.864 174.700 0.209 0.000 1.035 46 T CA 0.410 62.626 62.100 0.193 0.000 0.941 46 T CB -0.068 68.889 68.868 0.148 0.000 1.026 46 T HN 0.737 nan 8.240 nan 0.000 0.533 47 T N 1.459 116.123 114.554 0.184 0.000 3.324 47 T HA 0.301 4.651 4.350 -0.001 0.000 0.250 47 T C 0.115 174.892 174.700 0.128 0.000 1.059 47 T CA -0.595 61.597 62.100 0.154 0.000 0.951 47 T CB -0.866 68.048 68.868 0.076 0.000 1.030 47 T HN 0.811 nan 8.240 nan 0.000 0.576 48 K N -0.476 120.015 120.400 0.151 0.000 2.663 48 K HA 0.225 4.545 4.320 -0.001 0.000 0.267 48 K C -1.267 175.405 176.600 0.121 0.000 1.004 48 K CA -0.890 55.476 56.287 0.132 0.000 0.947 48 K CB 0.918 33.495 32.500 0.129 0.000 1.372 48 K HN -0.113 nan 8.250 nan 0.000 0.411 49 R N 2.140 122.698 120.500 0.097 0.000 2.504 49 R HA 0.087 4.427 4.340 -0.001 0.000 0.291 49 R C -0.791 175.613 176.300 0.174 0.000 0.974 49 R CA 0.450 56.621 56.100 0.120 0.000 1.077 49 R CB 0.201 30.545 30.300 0.074 0.000 0.926 49 R HN 0.618 nan 8.270 nan 0.000 0.407 50 C N 2.319 121.784 119.300 0.275 0.000 2.779 50 C HA 0.442 4.902 4.460 -0.001 0.000 0.314 50 C C -0.603 174.449 174.990 0.104 0.000 1.231 50 C CA -0.590 58.509 59.018 0.135 0.000 1.652 50 C CB 1.639 29.397 27.740 0.030 0.000 2.198 50 C HN 0.855 nan 8.230 nan 0.000 0.483 51 H N 1.046 120.113 119.070 -0.005 0.000 2.679 51 H HA 0.436 4.991 4.556 -0.001 0.000 0.360 51 H C 0.298 175.567 175.328 -0.098 0.000 1.105 51 H CA -0.758 55.271 56.048 -0.031 0.000 1.196 51 H CB 1.144 30.927 29.762 0.034 0.000 1.636 51 H HN 0.608 nan 8.280 nan 0.000 0.531 52 L N 3.641 124.973 121.223 0.181 0.000 2.492 52 L HA 0.073 4.413 4.340 -0.001 0.000 0.223 52 L C 2.656 179.580 176.870 0.091 0.000 1.132 52 L CA 0.221 55.050 54.840 -0.018 0.000 0.850 52 L CB -0.249 41.693 42.059 -0.194 0.000 0.966 52 L HN 0.655 nan 8.230 nan 0.000 0.454 53 R N 0.546 121.226 120.500 0.300 0.000 2.168 53 R HA -0.251 4.088 4.340 -0.001 0.000 0.242 53 R C 2.405 178.859 176.300 0.256 0.000 1.123 53 R CA 2.479 58.709 56.100 0.217 0.000 0.928 53 R CB -0.272 29.897 30.300 -0.219 0.000 0.873 53 R HN 0.234 nan 8.270 nan 0.000 0.434 54 S N 0.231 116.030 115.700 0.165 0.000 2.355 54 S HA -0.090 4.380 4.470 -0.001 0.000 0.222 54 S C 1.959 176.701 174.600 0.237 0.000 1.031 54 S CA 1.289 59.636 58.200 0.245 0.000 0.993 54 S CB -0.214 63.156 63.200 0.282 0.000 0.859 54 S HN 0.285 nan 8.310 nan 0.000 0.453 55 I N 1.663 122.218 120.570 -0.024 0.000 2.091 55 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 55 I C 2.053 178.083 176.117 -0.146 0.000 1.046 55 I CA 1.528 62.603 61.300 -0.375 0.000 1.306 55 I CB -0.500 37.018 38.000 -0.804 0.000 1.018 55 I HN 0.283 nan 8.210 nan 0.000 0.404 56 I N -0.428 120.068 120.570 -0.122 0.000 2.194 56 I HA -0.355 3.815 4.170 -0.001 0.000 0.246 56 I C 2.608 178.792 176.117 0.112 0.000 1.093 56 I CA 1.394 62.630 61.300 -0.108 0.000 1.355 56 I CB -0.791 37.084 38.000 -0.209 0.000 1.046 56 I HN 0.353 nan 8.210 nan 0.000 0.413 57 H N 0.349 119.598 119.070 0.299 0.000 2.357 57 H HA -0.164 4.392 4.556 -0.001 0.000 0.301 57 H C 2.148 177.604 175.328 0.214 0.000 1.082 57 H CA 1.618 57.867 56.048 0.336 0.000 1.342 57 H CB -0.195 29.677 29.762 0.184 0.000 1.389 57 H HN 0.442 nan 8.280 nan 0.000 0.511 58 E N 0.427 120.725 120.200 0.163 0.000 2.051 58 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 58 E C 2.234 178.613 176.600 -0.369 0.000 0.991 58 E CA 0.683 57.016 56.400 -0.110 0.000 0.799 58 E CB -0.024 29.585 29.700 -0.152 0.000 0.748 58 E HN 0.136 nan 8.360 nan 0.000 0.449 59 L N 0.761 121.860 121.223 -0.207 0.000 2.083 59 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 59 L C 2.199 179.106 176.870 0.063 0.000 1.083 59 L CA 1.295 56.078 54.840 -0.095 0.000 0.752 59 L CB -0.509 41.503 42.059 -0.080 0.000 0.899 59 L HN 0.214 nan 8.230 nan 0.000 0.433 60 L N -1.767 119.524 121.223 0.113 0.000 2.093 60 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 60 L C 2.131 179.089 176.870 0.147 0.000 1.085 60 L CA 1.598 56.544 54.840 0.177 0.000 0.755 60 L CB -1.155 41.043 42.059 0.231 0.000 0.904 60 L HN 0.561 nan 8.230 nan 0.000 0.435 61 W N -0.576 120.657 121.300 -0.110 0.000 2.355 61 W HA -0.249 4.411 4.660 -0.001 0.000 0.309 61 W C 2.301 178.822 176.519 0.004 0.000 1.206 61 W CA 1.340 58.599 57.345 -0.143 0.000 1.284 61 W CB -0.445 28.943 29.460 -0.120 0.000 1.145 61 W HN 0.093 nan 8.180 nan 0.000 0.502 62 F N 0.509 120.412 119.950 -0.079 0.000 2.069 62 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 62 F C 2.397 178.137 175.800 -0.100 0.000 1.113 62 F CA 1.487 59.256 58.000 -0.385 0.000 1.214 62 F CB -1.622 36.975 39.000 -0.672 0.000 0.978 62 F HN -0.183 nan 8.300 nan 0.000 0.474 63 L N -0.435 121.010 121.223 0.370 0.000 2.189 63 L HA -0.247 4.092 4.340 -0.001 0.000 0.214 63 L C 2.203 179.257 176.870 0.307 0.000 1.097 63 L CA 1.086 56.217 54.840 0.484 0.000 0.764 63 L CB -0.630 41.717 42.059 0.480 0.000 0.900 63 L HN 0.209 nan 8.230 nan 0.000 0.436 64 Q N -0.213 119.651 119.800 0.106 0.000 2.451 64 Q HA 0.064 4.403 4.340 -0.001 0.000 0.206 64 Q C 1.572 177.513 176.000 -0.099 0.000 0.947 64 Q CA 0.842 56.627 55.803 -0.030 0.000 0.937 64 Q CB 0.319 29.022 28.738 -0.058 0.000 1.025 64 Q HN 0.575 nan 8.270 nan 0.000 0.511 65 G N 1.981 110.732 108.800 -0.081 0.000 2.160 65 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.251 65 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.251 65 G C -0.337 174.437 174.900 -0.209 0.000 1.008 65 G CA 0.463 45.501 45.100 -0.103 0.000 0.724 65 G HN 0.364 nan 8.290 nan 0.000 0.514 66 D N -0.462 119.721 120.400 -0.361 0.000 2.210 66 D HA 0.624 5.263 4.640 -0.001 0.000 0.249 66 D C 1.669 177.551 176.300 -0.696 0.000 1.078 66 D CA 0.555 54.311 54.000 -0.406 0.000 0.875 66 D CB 0.957 41.564 40.800 -0.322 0.000 1.175 66 D HN 0.217 nan 8.370 nan 0.000 0.440 67 T N -0.300 114.102 114.554 -0.252 0.000 2.958 67 T HA 0.125 4.474 4.350 -0.001 0.000 0.256 67 T C 0.684 175.598 174.700 0.357 0.000 0.983 67 T CA -0.529 61.513 62.100 -0.097 0.000 0.924 67 T CB -0.078 68.752 68.868 -0.062 0.000 1.136 67 T HN 0.282 nan 8.240 nan 0.000 0.506 68 N N 2.592 121.496 118.700 0.339 0.000 2.458 68 N HA 0.146 4.885 4.740 -0.001 0.000 0.270 68 N C 1.179 176.923 175.510 0.390 0.000 1.102 68 N CA -0.423 52.808 53.050 0.301 0.000 0.967 68 N CB 1.127 39.716 38.487 0.171 0.000 1.078 68 N HN 0.539 nan 8.380 nan 0.000 0.471 69 I N 1.358 121.997 120.570 0.115 0.000 3.369 69 I HA -0.030 4.140 4.170 -0.001 0.000 0.288 69 I C 1.647 177.444 176.117 -0.533 0.000 1.321 69 I CA 0.177 61.275 61.300 -0.337 0.000 1.358 69 I CB -0.425 37.271 38.000 -0.507 0.000 1.038 69 I HN 0.375 nan 8.210 nan 0.000 0.516 70 A N 2.150 124.844 122.820 -0.210 0.000 1.884 70 A HA -0.327 3.993 4.320 -0.001 0.000 0.219 70 A C 2.295 179.815 177.584 -0.107 0.000 1.197 70 A CA 2.263 54.227 52.037 -0.122 0.000 0.637 70 A CB -1.291 17.737 19.000 0.046 0.000 0.827 70 A HN 0.725 nan 8.150 nan 0.000 0.450 71 Y N 0.413 120.637 120.300 -0.127 0.000 2.403 71 Y HA -0.094 4.456 4.550 -0.001 0.000 0.291 71 Y C 1.800 177.518 175.900 -0.304 0.000 1.143 71 Y CA 1.590 59.612 58.100 -0.130 0.000 1.257 71 Y CB -0.176 38.300 38.460 0.027 0.000 0.984 71 Y HN 0.242 nan 8.280 nan 0.000 0.550 72 L N -1.232 119.676 121.223 -0.526 0.000 2.095 72 L HA -0.167 4.172 4.340 -0.001 0.000 0.204 72 L C 2.388 179.012 176.870 -0.410 0.000 1.080 72 L CA 0.887 55.360 54.840 -0.613 0.000 0.759 72 L CB -0.746 40.884 42.059 -0.714 0.000 0.914 72 L HN 0.215 nan 8.230 nan 0.000 0.439 73 H N 0.254 119.127 119.070 -0.329 0.000 2.353 73 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 73 H C 2.136 177.292 175.328 -0.287 0.000 1.090 73 H CA 1.206 57.103 56.048 -0.252 0.000 1.327 73 H CB -0.207 29.456 29.762 -0.164 0.000 1.383 73 H HN 0.347 nan 8.280 nan 0.000 0.508 74 E N 0.298 120.386 120.200 -0.186 0.000 2.130 74 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 74 E C 0.425 176.801 176.600 -0.372 0.000 0.998 74 E CA 1.353 57.602 56.400 -0.252 0.000 0.806 74 E CB -0.042 29.494 29.700 -0.273 0.000 0.738 74 E HN 0.434 nan 8.360 nan 0.000 0.459 75 N N 0.453 118.803 118.700 -0.583 0.000 2.453 75 N HA 0.068 4.807 4.740 -0.001 0.000 0.270 75 N C -0.691 174.536 175.510 -0.471 0.000 1.195 75 N CA -0.077 52.578 53.050 -0.658 0.000 0.902 75 N CB 0.477 38.188 38.487 -1.293 0.000 1.186 75 N HN 0.067 nan 8.380 nan 0.000 0.510 76 N N -0.338 118.180 118.700 -0.303 0.000 2.710 76 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 76 N C -1.444 173.953 175.510 -0.189 0.000 1.059 76 N CA 0.411 53.337 53.050 -0.206 0.000 0.720 76 N CB -0.799 37.584 38.487 -0.174 0.000 0.983 76 N HN 0.003 nan 8.380 nan 0.000 0.544 77 V N 1.144 120.923 119.914 -0.224 0.000 2.328 77 V HA 0.294 4.414 4.120 -0.001 0.000 0.278 77 V C 1.395 177.412 176.094 -0.128 0.000 1.021 77 V CA 0.125 62.321 62.300 -0.173 0.000 0.838 77 V CB 1.204 32.894 31.823 -0.221 0.000 0.999 77 V HN 0.489 nan 8.190 nan 0.000 0.447 78 T N 1.025 115.531 114.554 -0.080 0.000 3.105 78 T HA 0.105 4.455 4.350 -0.001 0.000 0.253 78 T C 1.534 176.204 174.700 -0.050 0.000 1.047 78 T CA 0.385 62.458 62.100 -0.045 0.000 0.944 78 T CB -0.361 68.482 68.868 -0.042 0.000 1.016 78 T HN 0.615 nan 8.240 nan 0.000 0.544 79 I N -0.718 119.802 120.570 -0.083 0.000 2.335 79 I HA 0.144 4.314 4.170 -0.001 0.000 0.251 79 I C 1.929 178.039 176.117 -0.013 0.000 1.129 79 I CA 1.417 62.664 61.300 -0.088 0.000 1.402 79 I CB -0.627 37.263 38.000 -0.184 0.000 1.069 79 I HN 0.284 nan 8.210 nan 0.000 0.424 80 G N 0.077 108.859 108.800 -0.030 0.000 3.805 80 G HA2 0.140 4.099 3.960 -0.001 0.000 0.290 80 G HA3 0.140 4.099 3.960 -0.001 0.000 0.290 80 G C 0.263 175.214 174.900 0.084 0.000 1.077 80 G CA -0.099 45.044 45.100 0.073 0.000 0.852 80 G HN 0.235 nan 8.290 nan 0.000 0.531 81 D N 0.407 120.844 120.400 0.062 0.000 2.091 81 D HA -0.065 4.575 4.640 -0.001 0.000 0.199 81 D C 2.148 178.485 176.300 0.062 0.000 0.980 81 D CA 0.744 54.798 54.000 0.089 0.000 0.831 81 D CB 0.023 40.863 40.800 0.068 0.000 0.987 81 D HN 0.371 nan 8.370 nan 0.000 0.460 82 E N -0.081 120.119 120.200 -0.000 0.000 2.082 82 E HA -0.237 4.112 4.350 -0.001 0.000 0.215 82 E C 1.675 178.164 176.600 -0.185 0.000 1.048 82 E CA 1.604 57.913 56.400 -0.151 0.000 0.869 82 E CB -0.312 29.220 29.700 -0.281 0.000 0.773 82 E HN 0.410 nan 8.360 nan 0.000 0.466 83 W N 0.792 122.129 121.300 0.063 0.000 2.678 83 W HA 0.252 4.911 4.660 -0.001 0.000 0.256 83 W C 0.985 177.545 176.519 0.068 0.000 1.280 83 W CA 0.085 57.471 57.345 0.068 0.000 1.345 83 W CB -0.200 29.312 29.460 0.087 0.000 1.118 83 W HN 0.083 nan 8.180 nan 0.000 0.629 84 A N 2.289 125.256 122.820 0.244 0.000 2.498 84 A HA 0.127 4.447 4.320 -0.001 0.000 0.239 84 A C 0.610 178.271 177.584 0.128 0.000 1.068 84 A CA 0.014 52.160 52.037 0.181 0.000 0.766 84 A CB -0.074 19.014 19.000 0.147 0.000 1.003 84 A HN 0.249 nan 8.150 nan 0.000 0.497 85 D N 1.269 121.738 120.400 0.115 0.000 2.440 85 D HA 0.112 4.752 4.640 -0.001 0.000 0.269 85 D C 0.165 176.507 176.300 0.070 0.000 1.249 85 D CA -0.321 53.729 54.000 0.082 0.000 1.055 85 D CB 0.127 40.972 40.800 0.074 0.000 1.104 85 D HN 0.405 nan 8.370 nan 0.000 0.561 86 E N -1.366 118.864 120.200 0.051 0.000 2.495 86 E HA -0.008 4.341 4.350 -0.001 0.000 0.204 86 E C -0.209 176.421 176.600 0.050 0.000 1.163 86 E CA 0.457 56.883 56.400 0.042 0.000 0.922 86 E CB -0.556 29.160 29.700 0.027 0.000 0.918 86 E HN 0.359 nan 8.360 nan 0.000 0.537 87 N N -1.374 117.364 118.700 0.064 0.000 2.118 87 N HA 0.194 4.933 4.740 -0.001 0.000 0.226 87 N C 0.415 175.975 175.510 0.082 0.000 1.305 87 N CA 0.381 53.470 53.050 0.065 0.000 0.890 87 N CB 1.654 40.173 38.487 0.053 0.000 1.118 87 N HN 0.112 nan 8.380 nan 0.000 0.511 88 G N 0.497 109.356 108.800 0.098 0.000 2.160 88 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 88 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 88 G C -1.018 173.939 174.900 0.095 0.000 1.022 88 G CA -0.121 45.033 45.100 0.090 0.000 0.741 88 G HN 0.246 nan 8.290 nan 0.000 0.508 89 D N -0.467 119.997 120.400 0.107 0.000 2.192 89 D HA 0.539 5.179 4.640 -0.001 0.000 0.246 89 D C 1.335 177.717 176.300 0.137 0.000 1.042 89 D CA -0.517 53.554 54.000 0.118 0.000 0.847 89 D CB 1.591 42.440 40.800 0.082 0.000 1.186 89 D HN 0.102 nan 8.370 nan 0.000 0.461 90 L N 1.087 122.406 121.223 0.161 0.000 2.664 90 L HA 0.282 4.621 4.340 -0.001 0.000 0.233 90 L C 1.199 178.114 176.870 0.075 0.000 1.113 90 L CA 0.020 54.958 54.840 0.163 0.000 0.896 90 L CB 0.123 42.331 42.059 0.249 0.000 1.163 90 L HN 0.639 nan 8.230 nan 0.000 0.497 91 G N 1.304 110.131 108.800 0.045 0.000 2.685 91 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.387 91 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.387 91 G C -2.645 172.220 174.900 -0.058 0.000 1.324 91 G CA -0.710 44.381 45.100 -0.015 0.000 0.878 91 G HN -0.037 nan 8.290 nan 0.000 0.527 92 P HA 0.314 nan 4.420 nan 0.000 0.235 92 P C 1.001 178.176 177.300 -0.209 0.000 1.765 92 P CA 0.616 63.629 63.100 -0.146 0.000 1.034 92 P CB -0.319 31.283 31.700 -0.163 0.000 1.984 93 V N -0.381 119.414 119.914 -0.197 0.000 3.882 93 V HA 0.148 4.267 4.120 -0.001 0.000 0.271 93 V C 1.606 177.491 176.094 -0.348 0.000 1.026 93 V CA -0.342 61.768 62.300 -0.317 0.000 0.841 93 V CB -1.183 30.483 31.823 -0.261 0.000 1.206 93 V HN 0.096 nan 8.190 nan 0.000 0.404 94 Y N 1.469 121.572 120.300 -0.328 0.000 1.790 94 Y HA -0.299 4.250 4.550 -0.001 0.000 0.200 94 Y C 2.817 178.288 175.900 -0.716 0.000 1.089 94 Y CA 2.993 60.687 58.100 -0.678 0.000 0.953 94 Y CB -1.867 35.788 38.460 -1.342 0.000 0.794 94 Y HN 0.737 nan 8.280 nan 0.000 0.558 95 G N -0.778 107.703 108.800 -0.532 0.000 2.556 95 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.220 95 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.220 95 G C 1.625 176.462 174.900 -0.105 0.000 1.156 95 G CA 1.744 46.645 45.100 -0.331 0.000 0.766 95 G HN 0.349 nan 8.290 nan 0.000 0.583 96 K N 0.187 120.502 120.400 -0.142 0.000 2.009 96 K HA -0.110 4.209 4.320 -0.001 0.000 0.210 96 K C 2.694 179.314 176.600 0.033 0.000 1.049 96 K CA 1.655 57.900 56.287 -0.069 0.000 0.929 96 K CB -0.332 32.101 32.500 -0.112 0.000 0.714 96 K HN 0.273 nan 8.250 nan 0.000 0.440 97 Q N -0.885 118.939 119.800 0.040 0.000 2.119 97 Q HA -0.129 4.211 4.340 -0.001 0.000 0.201 97 Q C 2.084 178.336 176.000 0.420 0.000 0.972 97 Q CA 1.250 57.153 55.803 0.165 0.000 0.847 97 Q CB -0.536 28.246 28.738 0.074 0.000 0.903 97 Q HN 0.416 nan 8.270 nan 0.000 0.433 98 W N 1.246 122.621 121.300 0.124 0.000 2.331 98 W HA -0.140 4.520 4.660 -0.001 0.000 0.291 98 W C 1.921 178.539 176.519 0.164 0.000 1.214 98 W CA 1.029 58.477 57.345 0.172 0.000 1.228 98 W CB -0.007 29.558 29.460 0.174 0.000 1.135 98 W HN 0.136 nan 8.180 nan 0.000 0.537 99 R N -2.138 118.570 120.500 0.347 0.000 2.435 99 R HA 0.359 4.699 4.340 -0.001 0.000 0.221 99 R C 0.353 176.743 176.300 0.151 0.000 0.885 99 R CA 0.841 57.065 56.100 0.207 0.000 1.018 99 R CB 0.071 30.433 30.300 0.104 0.000 1.259 99 R HN -0.040 nan 8.270 nan 0.000 0.597 100 A N 0.444 123.370 122.820 0.177 0.000 3.415 100 A HA 0.150 4.469 4.320 -0.001 0.000 0.244 100 A C -1.062 176.719 177.584 0.329 0.000 0.988 100 A CA -0.619 51.538 52.037 0.201 0.000 0.991 100 A CB -0.113 18.906 19.000 0.033 0.000 1.240 100 A HN 0.285 nan 8.150 nan 0.000 0.541 101 W N 3.753 125.130 121.300 0.129 0.000 2.505 101 W HA 0.204 4.864 4.660 -0.001 0.000 0.332 101 W C -2.829 173.729 176.519 0.065 0.000 1.434 101 W CA -1.146 56.248 57.345 0.082 0.000 1.320 101 W CB 0.645 30.131 29.460 0.045 0.000 1.363 101 W HN 0.323 nan 8.180 nan 0.000 0.565 102 P HA 0.076 nan 4.420 nan 0.000 0.287 102 P C -0.122 177.252 177.300 0.122 0.000 1.281 102 P CA 0.080 63.185 63.100 0.008 0.000 0.781 102 P CB 1.268 32.953 31.700 -0.027 0.000 0.903 103 T N 0.484 115.048 114.554 0.016 0.000 2.922 103 T HA 0.353 4.703 4.350 -0.001 0.000 0.285 103 T C -1.311 173.385 174.700 -0.007 0.000 1.005 103 T CA -1.943 60.197 62.100 0.066 0.000 1.061 103 T CB 0.498 69.371 68.868 0.008 0.000 1.007 103 T HN 0.260 nan 8.240 nan 0.000 0.502 104 P HA 0.009 nan 4.420 nan 0.000 0.234 104 P C 0.296 177.587 177.300 -0.014 0.000 1.167 104 P CA 0.791 63.891 63.100 -0.001 0.000 0.763 104 P CB -0.216 31.493 31.700 0.015 0.000 0.835 105 D N -2.453 117.934 120.400 -0.021 0.000 2.368 105 D HA 0.288 4.928 4.640 -0.001 0.000 0.218 105 D C 1.265 177.546 176.300 -0.032 0.000 1.112 105 D CA 0.071 54.059 54.000 -0.020 0.000 0.834 105 D CB -0.236 40.556 40.800 -0.014 0.000 0.953 105 D HN 0.105 nan 8.370 nan 0.000 0.505 106 G N -0.020 108.742 108.800 -0.062 0.000 2.179 106 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 106 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 106 G C 0.401 175.227 174.900 -0.122 0.000 0.990 106 G CA -0.285 44.772 45.100 -0.071 0.000 0.646 106 G HN 0.369 nan 8.290 nan 0.000 0.517 107 R N -0.322 120.086 120.500 -0.153 0.000 2.527 107 R HA 0.750 5.090 4.340 -0.001 0.000 0.243 107 R C -0.372 175.701 176.300 -0.378 0.000 1.206 107 R CA -0.604 55.417 56.100 -0.132 0.000 1.134 107 R CB 0.559 30.832 30.300 -0.044 0.000 1.347 107 R HN 0.340 nan 8.270 nan 0.000 0.580 108 H N 0.373 119.483 119.070 0.066 0.000 3.017 108 H HA 0.259 4.815 4.556 -0.001 0.000 0.340 108 H C -0.882 174.499 175.328 0.089 0.000 1.014 108 H CA -0.602 55.502 56.048 0.094 0.000 1.341 108 H CB 1.429 31.231 29.762 0.066 0.000 1.739 108 H HN 0.205 nan 8.280 nan 0.000 0.506 109 I N 2.616 123.316 120.570 0.216 0.000 2.331 109 I HA 0.028 4.197 4.170 -0.001 0.000 0.292 109 I C 0.778 176.994 176.117 0.166 0.000 0.998 109 I CA -0.482 60.894 61.300 0.126 0.000 1.267 109 I CB 0.950 38.953 38.000 0.005 0.000 1.386 109 I HN 0.516 nan 8.210 nan 0.000 0.476 110 D N 6.443 126.915 120.400 0.119 0.000 2.500 110 D HA 0.143 4.782 4.640 -0.001 0.000 0.219 110 D C 0.981 177.348 176.300 0.113 0.000 1.137 110 D CA -0.153 53.925 54.000 0.131 0.000 0.946 110 D CB 0.742 41.609 40.800 0.112 0.000 1.022 110 D HN 0.471 nan 8.370 nan 0.000 0.518 111 Q N 2.273 122.141 119.800 0.113 0.000 2.170 111 Q HA -0.132 4.207 4.340 -0.001 0.000 0.203 111 Q C 1.749 177.770 176.000 0.034 0.000 0.976 111 Q CA 0.813 56.633 55.803 0.029 0.000 0.858 111 Q CB 0.483 29.209 28.738 -0.020 0.000 0.907 111 Q HN 0.594 nan 8.270 nan 0.000 0.433 112 I N 0.275 120.929 120.570 0.139 0.000 2.113 112 I HA -0.249 3.921 4.170 -0.001 0.000 0.238 112 I C 2.513 178.705 176.117 0.125 0.000 1.070 112 I CA 1.663 63.062 61.300 0.165 0.000 1.332 112 I CB -1.560 36.675 38.000 0.391 0.000 1.044 112 I HN 0.232 nan 8.210 nan 0.000 0.402 113 T N 0.149 114.832 114.554 0.216 0.000 2.833 113 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 113 T C 1.858 176.590 174.700 0.054 0.000 1.054 113 T CA 2.208 64.396 62.100 0.146 0.000 1.135 113 T CB -0.212 68.780 68.868 0.207 0.000 0.869 113 T HN 0.324 nan 8.240 nan 0.000 0.466 114 T N 1.157 115.736 114.554 0.041 0.000 2.759 114 T HA -0.063 4.286 4.350 -0.001 0.000 0.269 114 T C 1.898 176.583 174.700 -0.024 0.000 1.042 114 T CA 1.393 63.493 62.100 -0.000 0.000 1.140 114 T CB -0.415 68.440 68.868 -0.022 0.000 0.864 114 T HN 0.254 nan 8.240 nan 0.000 0.455 115 V N 0.804 120.699 119.914 -0.032 0.000 2.548 115 V HA 0.004 4.123 4.120 -0.001 0.000 0.249 115 V C 2.303 178.338 176.094 -0.098 0.000 1.055 115 V CA 1.096 63.363 62.300 -0.055 0.000 1.065 115 V CB -0.426 31.374 31.823 -0.038 0.000 0.681 115 V HN 0.393 nan 8.190 nan 0.000 0.462 116 L N -0.131 121.038 121.223 -0.091 0.000 2.109 116 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 116 L C 2.146 178.974 176.870 -0.070 0.000 1.086 116 L CA 1.721 56.497 54.840 -0.107 0.000 0.760 116 L CB -0.510 41.486 42.059 -0.105 0.000 0.910 116 L HN 0.407 nan 8.230 nan 0.000 0.437 117 N N -1.162 117.513 118.700 -0.042 0.000 2.216 117 N HA -0.171 4.569 4.740 -0.001 0.000 0.183 117 N C 1.758 177.246 175.510 -0.036 0.000 1.017 117 N CA 0.676 53.708 53.050 -0.030 0.000 0.861 117 N CB 0.040 38.519 38.487 -0.013 0.000 0.986 117 N HN 0.398 nan 8.380 nan 0.000 0.428 118 Q N 0.735 120.511 119.800 -0.040 0.000 2.046 118 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 118 Q C 2.074 178.046 176.000 -0.047 0.000 0.975 118 Q CA 0.922 56.703 55.803 -0.038 0.000 0.836 118 Q CB -0.048 28.671 28.738 -0.031 0.000 0.896 118 Q HN 0.390 nan 8.270 nan 0.000 0.428 119 L N 0.538 121.722 121.223 -0.065 0.000 2.131 119 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 119 L C 2.131 178.962 176.870 -0.066 0.000 1.092 119 L CA 1.280 56.074 54.840 -0.077 0.000 0.759 119 L CB -0.234 41.747 42.059 -0.129 0.000 0.903 119 L HN 0.157 nan 8.230 nan 0.000 0.435 120 K N -0.360 120.005 120.400 -0.059 0.000 2.166 120 K HA 0.031 4.351 4.320 -0.001 0.000 0.201 120 K C 1.294 177.872 176.600 -0.037 0.000 1.052 120 K CA 1.034 57.293 56.287 -0.047 0.000 0.969 120 K CB 0.029 32.503 32.500 -0.043 0.000 0.761 120 K HN 0.402 nan 8.250 nan 0.000 0.459 121 N N 0.212 118.891 118.700 -0.035 0.000 2.250 121 N HA -0.042 4.697 4.740 -0.001 0.000 0.190 121 N C -0.362 175.130 175.510 -0.029 0.000 1.116 121 N CA 0.215 53.248 53.050 -0.028 0.000 0.881 121 N CB 0.663 39.137 38.487 -0.023 0.000 1.006 121 N HN -0.019 nan 8.380 nan 0.000 0.491 122 D N -0.211 120.168 120.400 -0.035 0.000 3.407 122 D HA 0.070 4.710 4.640 -0.001 0.000 0.291 122 D C -2.149 174.124 176.300 -0.045 0.000 1.309 122 D CA -1.366 52.613 54.000 -0.036 0.000 0.747 122 D CB 0.570 41.353 40.800 -0.029 0.000 1.343 122 D HN -0.074 nan 8.370 nan 0.000 0.631 123 P HA -0.074 nan 4.420 nan 0.000 0.229 123 P C 0.403 177.639 177.300 -0.106 0.000 1.150 123 P CA 0.725 63.779 63.100 -0.076 0.000 0.765 123 P CB 0.518 32.171 31.700 -0.079 0.000 0.783 124 D N -0.714 119.636 120.400 -0.084 0.000 2.354 124 D HA -0.004 4.636 4.640 -0.001 0.000 0.209 124 D C 0.962 177.226 176.300 -0.060 0.000 1.015 124 D CA 0.350 54.295 54.000 -0.092 0.000 0.867 124 D CB -0.190 40.572 40.800 -0.064 0.000 0.933 124 D HN 0.122 nan 8.370 nan 0.000 0.520 125 S N 0.319 115.995 115.700 -0.040 0.000 2.558 125 S HA -0.022 4.447 4.470 -0.001 0.000 0.287 125 S C 0.822 175.425 174.600 0.005 0.000 1.321 125 S CA 0.017 58.207 58.200 -0.016 0.000 1.048 125 S CB 0.503 63.694 63.200 -0.015 0.000 0.844 125 S HN 0.071 nan 8.310 nan 0.000 0.512 126 R N 2.136 122.649 120.500 0.022 0.000 2.696 126 R HA 0.323 4.663 4.340 -0.001 0.000 0.355 126 R C 0.587 176.915 176.300 0.047 0.000 1.138 126 R CA -0.121 56.013 56.100 0.056 0.000 1.059 126 R CB 0.294 30.628 30.300 0.057 0.000 1.380 126 R HN 0.556 nan 8.270 nan 0.000 0.578 127 R N 0.034 120.550 120.500 0.027 0.000 2.549 127 R HA 0.277 4.616 4.340 -0.001 0.000 0.399 127 R C -0.223 176.067 176.300 -0.016 0.000 0.964 127 R CA -0.275 55.828 56.100 0.006 0.000 1.173 127 R CB 0.730 31.021 30.300 -0.014 0.000 1.535 127 R HN 0.092 nan 8.270 nan 0.000 0.551 128 I N 2.894 123.474 120.570 0.017 0.000 2.577 128 I HA 0.088 4.257 4.170 -0.001 0.000 0.299 128 I C -0.135 175.978 176.117 -0.007 0.000 1.157 128 I CA 0.870 62.189 61.300 0.031 0.000 1.418 128 I CB -0.249 37.814 38.000 0.105 0.000 1.467 128 I HN 0.076 nan 8.210 nan 0.000 0.624 129 I N 5.435 125.917 120.570 -0.147 0.000 2.894 129 I HA 0.466 4.635 4.170 -0.001 0.000 0.302 129 I C -0.753 175.023 176.117 -0.568 0.000 1.188 129 I CA -0.916 60.143 61.300 -0.402 0.000 1.014 129 I CB 2.939 40.685 38.000 -0.423 0.000 1.242 129 I HN -0.027 nan 8.210 nan 0.000 0.430 130 V N 3.000 122.311 119.914 -1.006 0.000 2.588 130 V HA 0.502 4.621 4.120 -0.001 0.000 0.304 130 V C -0.472 175.059 176.094 -0.939 0.000 1.042 130 V CA -0.463 61.234 62.300 -1.004 0.000 0.877 130 V CB 1.897 32.822 31.823 -1.498 0.000 0.996 130 V HN 0.741 nan 8.190 nan 0.000 0.425 131 S N 2.883 118.364 115.700 -0.367 0.000 2.532 131 S HA 0.739 5.209 4.470 -0.001 0.000 0.299 131 S C 0.514 175.361 174.600 0.411 0.000 1.105 131 S CA 0.261 58.480 58.200 0.031 0.000 1.018 131 S CB 1.927 65.250 63.200 0.204 0.000 1.021 131 S HN 0.997 nan 8.310 nan 0.000 0.483 132 A N 4.233 127.340 122.820 0.478 0.000 2.303 132 A HA 0.259 4.578 4.320 -0.001 0.000 0.217 132 A C 0.555 178.281 177.584 0.237 0.000 1.205 132 A CA -0.418 51.856 52.037 0.395 0.000 0.875 132 A CB -0.004 19.248 19.000 0.420 0.000 0.910 132 A HN 0.856 nan 8.150 nan 0.000 0.501 133 W N 2.289 123.721 121.300 0.219 0.000 1.836 133 W HA 0.199 4.858 4.660 -0.001 0.000 0.449 133 W C -0.273 176.324 176.519 0.130 0.000 0.787 133 W CA -0.381 57.048 57.345 0.139 0.000 1.729 133 W CB -0.419 29.159 29.460 0.197 0.000 1.802 133 W HN 0.428 nan 8.180 nan 0.000 0.257 134 N N 2.844 121.304 118.700 -0.400 0.000 2.767 134 N HA 0.068 4.807 4.740 -0.001 0.000 0.238 134 N C 1.025 176.237 175.510 -0.497 0.000 1.083 134 N CA -0.285 52.416 53.050 -0.581 0.000 0.964 134 N CB 0.762 38.517 38.487 -1.220 0.000 1.252 134 N HN 0.051 nan 8.380 nan 0.000 0.512 135 V N 2.795 122.527 119.914 -0.304 0.000 2.613 135 V HA -0.242 3.877 4.120 -0.001 0.000 0.259 135 V C 2.170 178.147 176.094 -0.195 0.000 1.099 135 V CA 2.224 64.377 62.300 -0.244 0.000 1.115 135 V CB -0.662 31.165 31.823 0.006 0.000 0.686 135 V HN 0.823 nan 8.190 nan 0.000 0.481 136 G N -1.147 107.546 108.800 -0.178 0.000 2.712 136 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.212 136 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.212 136 G C 1.157 175.941 174.900 -0.193 0.000 1.142 136 G CA 0.289 45.303 45.100 -0.144 0.000 0.789 136 G HN 0.606 nan 8.290 nan 0.000 0.535 137 E N -0.443 119.585 120.200 -0.286 0.000 2.630 137 E HA 0.168 4.518 4.350 -0.001 0.000 0.218 137 E C 1.449 177.880 176.600 -0.282 0.000 0.977 137 E CA -0.495 55.745 56.400 -0.266 0.000 1.038 137 E CB 0.450 29.967 29.700 -0.305 0.000 1.051 137 E HN 0.107 nan 8.360 nan 0.000 0.487 138 L N 1.930 122.952 121.223 -0.335 0.000 2.051 138 L HA -0.243 4.096 4.340 -0.001 0.000 0.214 138 L C 1.744 178.480 176.870 -0.223 0.000 1.076 138 L CA 1.847 56.473 54.840 -0.356 0.000 0.758 138 L CB -0.458 41.371 42.059 -0.382 0.000 0.890 138 L HN 0.117 nan 8.230 nan 0.000 0.433 139 D N -0.668 119.635 120.400 -0.161 0.000 2.263 139 D HA -0.155 4.485 4.640 -0.001 0.000 0.208 139 D C 1.875 178.122 176.300 -0.088 0.000 0.971 139 D CA 0.923 54.862 54.000 -0.102 0.000 0.867 139 D CB 0.072 40.828 40.800 -0.074 0.000 0.929 139 D HN 0.404 nan 8.370 nan 0.000 0.492 140 K N -0.520 119.812 120.400 -0.112 0.000 2.404 140 K HA 0.183 4.502 4.320 -0.001 0.000 0.194 140 K C 0.589 177.134 176.600 -0.092 0.000 1.023 140 K CA -0.072 56.162 56.287 -0.087 0.000 1.094 140 K CB 0.535 32.980 32.500 -0.092 0.000 0.841 140 K HN 0.103 nan 8.250 nan 0.000 0.523 141 M N 0.516 120.037 119.600 -0.131 0.000 2.188 141 M HA 0.174 4.653 4.480 -0.001 0.000 0.357 141 M C 0.786 177.036 176.300 -0.084 0.000 1.204 141 M CA -0.245 54.972 55.300 -0.138 0.000 1.095 141 M CB 1.538 33.996 32.600 -0.235 0.000 1.604 141 M HN 0.010 nan 8.290 nan 0.000 0.464 142 A N 4.368 127.174 122.820 -0.023 0.000 2.252 142 A HA 0.338 4.657 4.320 -0.001 0.000 0.207 142 A C 0.122 177.672 177.584 -0.055 0.000 1.194 142 A CA 0.433 52.509 52.037 0.065 0.000 0.809 142 A CB -0.623 18.487 19.000 0.183 0.000 0.814 142 A HN 0.735 nan 8.150 nan 0.000 0.482 143 L N -6.300 114.795 121.223 -0.213 0.000 2.794 143 L HA 0.793 5.132 4.340 -0.001 0.000 0.261 143 L C -0.587 176.104 176.870 -0.299 0.000 0.989 143 L CA -0.722 53.850 54.840 -0.446 0.000 0.900 143 L CB 1.127 42.859 42.059 -0.546 0.000 1.473 143 L HN 0.028 nan 8.230 nan 0.000 0.414 144 A N 0.831 123.509 122.820 -0.236 0.000 2.301 144 A HA 0.896 5.215 4.320 -0.001 0.000 0.298 144 A C -2.461 175.152 177.584 0.048 0.000 1.185 144 A CA -1.589 50.416 52.037 -0.054 0.000 0.830 144 A CB -0.080 19.005 19.000 0.141 0.000 1.112 144 A HN 0.637 nan 8.150 nan 0.000 0.508 145 P HA 0.082 nan 4.420 nan 0.000 0.264 145 P C 0.455 177.954 177.300 0.333 0.000 1.193 145 P CA -0.175 62.953 63.100 0.047 0.000 0.763 145 P CB 0.733 32.435 31.700 0.005 0.000 0.810 146 C N 3.118 122.653 119.300 0.391 0.000 2.684 146 C HA 0.032 4.492 4.460 -0.001 0.000 0.283 146 C C 0.973 176.213 174.990 0.416 0.000 1.346 146 C CA 0.352 59.607 59.018 0.394 0.000 1.707 146 C CB -1.456 26.562 27.740 0.464 0.000 2.137 146 C HN 0.706 nan 8.230 nan 0.000 0.544 147 H N -0.509 118.840 119.070 0.466 0.000 3.008 147 H HA 0.604 5.159 4.556 -0.001 0.000 0.268 147 H C 0.314 176.013 175.328 0.617 0.000 1.323 147 H CA 0.319 56.611 56.048 0.407 0.000 1.401 147 H CB 0.396 30.398 29.762 0.401 0.000 1.556 147 H HN 0.308 nan 8.280 nan 0.000 0.502 148 A N 3.552 126.668 122.820 0.494 0.000 2.390 148 A HA 0.242 4.562 4.320 -0.001 0.000 0.232 148 A C -0.275 177.699 177.584 0.649 0.000 1.233 148 A CA -0.137 52.232 52.037 0.553 0.000 0.907 148 A CB 0.093 19.412 19.000 0.533 0.000 0.967 148 A HN 0.609 nan 8.150 nan 0.000 0.512 149 F N 0.373 120.587 119.950 0.439 0.000 2.639 149 F HA 0.528 5.054 4.527 -0.001 0.000 0.326 149 F C -2.005 174.003 175.800 0.347 0.000 1.150 149 F CA -2.161 56.030 58.000 0.318 0.000 1.057 149 F CB 0.940 40.034 39.000 0.157 0.000 1.300 149 F HN 0.147 nan 8.300 nan 0.000 0.486 150 F N 3.323 123.186 119.950 -0.145 0.000 2.613 150 F HA 0.737 5.263 4.527 -0.001 0.000 0.310 150 F C -1.446 174.137 175.800 -0.362 0.000 1.085 150 F CA -0.990 56.937 58.000 -0.122 0.000 0.945 150 F CB 1.748 40.691 39.000 -0.095 0.000 1.298 150 F HN 0.628 nan 8.300 nan 0.000 0.455 151 Q N 1.927 121.661 119.800 -0.111 0.000 2.375 151 Q HA 0.605 4.944 4.340 -0.001 0.000 0.271 151 Q C -2.189 173.699 176.000 -0.187 0.000 1.074 151 Q CA -0.673 55.033 55.803 -0.160 0.000 0.808 151 Q CB 2.097 30.872 28.738 0.062 0.000 1.327 151 Q HN 0.704 nan 8.270 nan 0.000 0.441 152 F N 2.199 122.224 119.950 0.124 0.000 2.458 152 F HA 0.535 5.062 4.527 -0.001 0.000 0.330 152 F C -0.635 175.285 175.800 0.200 0.000 1.082 152 F CA -0.433 57.667 58.000 0.167 0.000 0.995 152 F CB 1.351 40.416 39.000 0.107 0.000 1.170 152 F HN 0.526 nan 8.300 nan 0.000 0.478 153 Y N 0.873 121.334 120.300 0.270 0.000 2.562 153 Y HA 0.743 5.292 4.550 -0.001 0.000 0.345 153 Y C -1.885 174.096 175.900 0.136 0.000 1.045 153 Y CA -1.149 57.043 58.100 0.152 0.000 1.028 153 Y CB 1.829 40.354 38.460 0.108 0.000 1.297 153 Y HN 0.308 nan 8.280 nan 0.000 0.463 154 V N 4.022 123.735 119.914 -0.336 0.000 2.569 154 V HA 0.912 5.031 4.120 -0.001 0.000 0.301 154 V C -0.901 175.015 176.094 -0.298 0.000 1.044 154 V CA -0.306 61.887 62.300 -0.179 0.000 0.874 154 V CB 1.108 32.857 31.823 -0.124 0.000 1.002 154 V HN 0.973 nan 8.190 nan 0.000 0.424 155 A N 2.659 125.452 122.820 -0.045 0.000 2.486 155 A HA 0.753 5.072 4.320 -0.001 0.000 0.300 155 A C -0.217 177.392 177.584 0.042 0.000 1.048 155 A CA -0.476 51.564 52.037 0.006 0.000 0.696 155 A CB 1.131 20.249 19.000 0.196 0.000 1.278 155 A HN 0.871 nan 8.150 nan 0.000 0.405 156 D N 1.176 121.590 120.400 0.023 0.000 2.701 156 D HA -0.230 4.409 4.640 -0.001 0.000 0.235 156 D C 1.244 177.556 176.300 0.020 0.000 1.155 156 D CA 2.690 56.705 54.000 0.025 0.000 0.649 156 D CB -1.285 39.539 40.800 0.040 0.000 1.050 156 D HN 2.086 nan 8.370 nan 0.000 0.425 157 G N -0.653 108.151 108.800 0.006 0.000 2.328 157 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.256 157 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.256 157 G C 0.411 175.319 174.900 0.014 0.000 1.014 157 G CA 0.900 46.002 45.100 0.004 0.000 0.620 157 G HN 0.499 nan 8.290 nan 0.000 0.530 158 K N 0.182 120.603 120.400 0.035 0.000 2.205 158 K HA 0.591 4.911 4.320 -0.001 0.000 0.279 158 K C -0.210 176.438 176.600 0.080 0.000 1.027 158 K CA -0.772 55.547 56.287 0.053 0.000 0.932 158 K CB 1.668 34.211 32.500 0.071 0.000 1.032 158 K HN 0.166 nan 8.250 nan 0.000 0.466 159 L N 2.031 123.300 121.223 0.077 0.000 2.276 159 L HA 0.281 4.620 4.340 -0.001 0.000 0.286 159 L C -0.681 176.317 176.870 0.213 0.000 1.061 159 L CA 0.531 55.446 54.840 0.126 0.000 0.807 159 L CB 1.324 43.424 42.059 0.068 0.000 1.177 159 L HN 0.493 nan 8.230 nan 0.000 0.429 160 S N 3.399 119.287 115.700 0.314 0.000 2.648 160 S HA 0.753 5.222 4.470 -0.001 0.000 0.305 160 S C -1.398 173.445 174.600 0.405 0.000 1.094 160 S CA -0.579 57.819 58.200 0.330 0.000 0.983 160 S CB 1.628 64.999 63.200 0.285 0.000 1.101 160 S HN 0.853 nan 8.310 nan 0.000 0.514 161 C N 2.299 121.796 119.300 0.328 0.000 2.811 161 C HA 0.695 5.155 4.460 -0.001 0.000 0.352 161 C C -1.398 173.716 174.990 0.207 0.000 1.098 161 C CA -0.379 58.766 59.018 0.211 0.000 1.295 161 C CB 0.825 28.688 27.740 0.206 0.000 1.758 161 C HN 1.007 nan 8.230 nan 0.000 0.488 162 Q N 4.247 124.094 119.800 0.078 0.000 2.340 162 Q HA 0.774 5.113 4.340 -0.001 0.000 0.268 162 Q C -1.590 174.456 176.000 0.076 0.000 1.031 162 Q CA -0.604 55.214 55.803 0.024 0.000 0.804 162 Q CB 1.847 30.572 28.738 -0.021 0.000 1.286 162 Q HN 0.832 nan 8.270 nan 0.000 0.448 163 L N 3.803 125.026 121.223 0.000 0.000 2.334 163 L HA 0.574 4.913 4.340 -0.001 0.000 0.273 163 L C -2.012 174.785 176.870 -0.121 0.000 1.013 163 L CA -0.645 54.188 54.840 -0.011 0.000 0.816 163 L CB 1.732 43.645 42.059 -0.243 0.000 1.278 163 L HN 0.778 nan 8.230 nan 0.000 0.431 164 Y N 3.426 123.685 120.300 -0.069 0.000 2.345 164 Y HA 0.468 5.017 4.550 -0.001 0.000 0.331 164 Y C -0.616 175.208 175.900 -0.127 0.000 0.959 164 Y CA -0.260 57.727 58.100 -0.189 0.000 1.204 164 Y CB 1.033 39.419 38.460 -0.123 0.000 1.135 164 Y HN 0.735 nan 8.280 nan 0.000 0.477 165 Q N 6.678 126.046 119.800 -0.720 0.000 2.347 165 Q HA 0.259 4.599 4.340 -0.001 0.000 0.262 165 Q C 0.959 176.686 176.000 -0.454 0.000 0.980 165 Q CA -0.631 54.986 55.803 -0.310 0.000 0.867 165 Q CB 0.962 29.676 28.738 -0.041 0.000 1.242 165 Q HN 0.986 nan 8.270 nan 0.000 0.453 166 R N 1.498 121.908 120.500 -0.150 0.000 2.081 166 R HA 0.025 4.365 4.340 -0.001 0.000 0.235 166 R C 0.463 176.788 176.300 0.043 0.000 1.131 166 R CA 0.877 56.945 56.100 -0.053 0.000 0.960 166 R CB 0.075 30.400 30.300 0.042 0.000 0.856 166 R HN 0.293 nan 8.270 nan 0.000 0.436 167 S N -0.875 114.905 115.700 0.134 0.000 2.526 167 S HA 0.509 4.978 4.470 -0.001 0.000 0.293 167 S C -1.643 173.094 174.600 0.229 0.000 1.092 167 S CA -0.763 57.581 58.200 0.240 0.000 0.980 167 S CB 1.941 65.337 63.200 0.326 0.000 1.048 167 S HN 0.401 nan 8.310 nan 0.000 0.483 168 C N 4.258 123.603 119.300 0.075 0.000 2.516 168 C HA 0.515 4.975 4.460 -0.001 0.000 0.338 168 C C -1.091 173.664 174.990 -0.391 0.000 1.132 168 C CA -0.742 58.283 59.018 0.011 0.000 1.310 168 C CB 0.847 28.730 27.740 0.238 0.000 1.898 168 C HN 0.941 nan 8.230 nan 0.000 0.452 169 D N 4.550 124.946 120.400 -0.007 0.000 2.422 169 D HA 0.144 4.784 4.640 -0.001 0.000 0.227 169 D C 1.263 177.641 176.300 0.130 0.000 1.190 169 D CA 0.168 54.270 54.000 0.171 0.000 0.905 169 D CB 1.297 42.379 40.800 0.470 0.000 1.034 169 D HN 0.508 nan 8.370 nan 0.000 0.507 170 V N 4.481 124.410 119.914 0.026 0.000 2.278 170 V HA -0.278 3.841 4.120 -0.001 0.000 0.251 170 V C 2.039 178.268 176.094 0.224 0.000 1.062 170 V CA 1.694 64.012 62.300 0.029 0.000 1.038 170 V CB -0.758 31.010 31.823 -0.092 0.000 0.646 170 V HN 0.579 nan 8.190 nan 0.000 0.447 171 F N -0.275 119.798 119.950 0.205 0.000 2.219 171 F HA 0.034 4.561 4.527 -0.001 0.000 0.294 171 F C 1.873 177.800 175.800 0.211 0.000 1.086 171 F CA 1.520 59.669 58.000 0.248 0.000 1.330 171 F CB -0.023 39.096 39.000 0.198 0.000 1.047 171 F HN 0.110 nan 8.300 nan 0.000 0.495 172 L N -0.135 121.079 121.223 -0.014 0.000 2.221 172 L HA 0.400 4.739 4.340 -0.001 0.000 0.202 172 L C 2.175 179.029 176.870 -0.027 0.000 1.074 172 L CA 1.958 56.706 54.840 -0.153 0.000 0.795 172 L CB -1.073 41.078 42.059 0.154 0.000 0.960 172 L HN 0.138 nan 8.230 nan 0.000 0.458 173 G N -0.719 108.141 108.800 0.100 0.000 2.437 173 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.212 173 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.212 173 G C 1.428 176.391 174.900 0.105 0.000 1.174 173 G CA 0.538 45.704 45.100 0.110 0.000 0.811 173 G HN 0.278 nan 8.290 nan 0.000 0.537 174 L N 2.033 123.299 121.223 0.072 0.000 2.054 174 L HA -0.087 4.252 4.340 -0.001 0.000 0.220 174 L C 0.007 176.830 176.870 -0.080 0.000 1.081 174 L CA 2.275 57.101 54.840 -0.025 0.000 0.780 174 L CB -1.225 40.807 42.059 -0.044 0.000 0.893 174 L HN 0.118 nan 8.230 nan 0.000 0.438 175 P HA -0.213 nan 4.420 nan 0.000 0.216 175 P C 1.719 178.939 177.300 -0.132 0.000 1.150 175 P CA 1.537 64.481 63.100 -0.261 0.000 0.843 175 P CB -0.187 31.319 31.700 -0.324 0.000 0.787 176 F N 0.269 120.131 119.950 -0.147 0.000 2.128 176 F HA -0.144 4.382 4.527 -0.001 0.000 0.295 176 F C 1.884 177.632 175.800 -0.086 0.000 1.100 176 F CA 1.653 59.593 58.000 -0.100 0.000 1.260 176 F CB -0.709 38.261 39.000 -0.050 0.000 1.009 176 F HN -0.129 nan 8.300 nan 0.000 0.476 177 N N 0.377 119.203 118.700 0.210 0.000 2.084 177 N HA -0.189 4.551 4.740 -0.001 0.000 0.190 177 N C 1.861 177.434 175.510 0.106 0.000 1.030 177 N CA 1.775 54.940 53.050 0.191 0.000 0.849 177 N CB -0.238 38.397 38.487 0.246 0.000 1.012 177 N HN 0.241 nan 8.380 nan 0.000 0.423 178 I N 1.046 121.592 120.570 -0.041 0.000 2.163 178 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 178 I C 2.485 178.332 176.117 -0.449 0.000 1.085 178 I CA 1.106 62.309 61.300 -0.162 0.000 1.347 178 I CB -0.429 37.352 38.000 -0.365 0.000 1.044 178 I HN 0.180 nan 8.210 nan 0.000 0.408 179 A N -0.260 122.306 122.820 -0.423 0.000 1.873 179 A HA -0.217 4.103 4.320 -0.001 0.000 0.215 179 A C 2.487 179.880 177.584 -0.319 0.000 1.186 179 A CA 2.042 53.801 52.037 -0.464 0.000 0.616 179 A CB -0.887 17.927 19.000 -0.310 0.000 0.823 179 A HN 0.380 nan 8.150 nan 0.000 0.442 180 S N -1.537 113.988 115.700 -0.293 0.000 2.359 180 S HA -0.231 4.238 4.470 -0.001 0.000 0.223 180 S C 1.930 176.349 174.600 -0.302 0.000 1.039 180 S CA 2.027 60.068 58.200 -0.266 0.000 1.042 180 S CB -0.541 62.569 63.200 -0.149 0.000 0.915 180 S HN 0.603 nan 8.310 nan 0.000 0.439 181 Y N 1.399 121.481 120.300 -0.363 0.000 2.220 181 Y HA 0.119 4.669 4.550 -0.001 0.000 0.291 181 Y C 2.719 178.285 175.900 -0.558 0.000 1.129 181 Y CA 0.823 58.645 58.100 -0.463 0.000 1.161 181 Y CB -0.869 37.242 38.460 -0.582 0.000 0.997 181 Y HN 0.364 nan 8.280 nan 0.000 0.522 182 A N -0.255 122.169 122.820 -0.660 0.000 1.978 182 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 182 A C 2.152 179.728 177.584 -0.012 0.000 1.170 182 A CA 1.801 53.554 52.037 -0.474 0.000 0.636 182 A CB -0.974 17.578 19.000 -0.746 0.000 0.810 182 A HN 0.460 nan 8.150 nan 0.000 0.448 183 L N -0.980 120.214 121.223 -0.047 0.000 2.072 183 L HA -0.007 4.332 4.340 -0.001 0.000 0.205 183 L C 2.157 178.953 176.870 -0.124 0.000 1.079 183 L CA 1.934 56.742 54.840 -0.053 0.000 0.752 183 L CB -0.635 41.283 42.059 -0.235 0.000 0.906 183 L HN 0.309 nan 8.230 nan 0.000 0.436 184 L N -0.986 120.147 121.223 -0.150 0.000 2.083 184 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 184 L C 2.326 179.203 176.870 0.011 0.000 1.083 184 L CA 1.757 56.534 54.840 -0.104 0.000 0.752 184 L CB -0.666 41.322 42.059 -0.119 0.000 0.899 184 L HN 0.125 nan 8.230 nan 0.000 0.433 185 V N -0.520 119.453 119.914 0.098 0.000 2.332 185 V HA -0.341 3.779 4.120 -0.001 0.000 0.248 185 V C 2.443 178.574 176.094 0.062 0.000 1.055 185 V CA 2.097 64.494 62.300 0.162 0.000 1.038 185 V CB -0.995 30.945 31.823 0.196 0.000 0.651 185 V HN 0.556 nan 8.190 nan 0.000 0.450 186 H N -0.733 118.338 119.070 0.003 0.000 2.353 186 H HA -0.113 4.442 4.556 -0.001 0.000 0.300 186 H C 2.283 177.599 175.328 -0.020 0.000 1.090 186 H CA 2.111 58.165 56.048 0.009 0.000 1.327 186 H CB -0.312 29.457 29.762 0.012 0.000 1.383 186 H HN 0.317 nan 8.280 nan 0.000 0.508 187 M N -0.970 118.640 119.600 0.016 0.000 2.086 187 M HA -0.186 4.294 4.480 -0.001 0.000 0.261 187 M C 1.960 178.229 176.300 -0.052 0.000 1.067 187 M CA 1.235 56.471 55.300 -0.107 0.000 1.116 187 M CB -0.054 32.298 32.600 -0.414 0.000 1.348 187 M HN 0.230 nan 8.290 nan 0.000 0.407 188 M N 0.269 119.810 119.600 -0.098 0.000 2.065 188 M HA -0.150 4.330 4.480 -0.001 0.000 0.259 188 M C 2.589 178.819 176.300 -0.117 0.000 1.071 188 M CA 2.088 57.288 55.300 -0.168 0.000 1.109 188 M CB -1.595 30.800 32.600 -0.341 0.000 1.313 188 M HN 0.373 nan 8.290 nan 0.000 0.408 189 A N -0.084 122.686 122.820 -0.084 0.000 1.927 189 A HA -0.285 4.035 4.320 -0.001 0.000 0.220 189 A C 2.139 179.711 177.584 -0.021 0.000 1.185 189 A CA 2.382 54.385 52.037 -0.057 0.000 0.639 189 A CB -1.011 17.951 19.000 -0.064 0.000 0.820 189 A HN 0.677 nan 8.150 nan 0.000 0.451 190 Q N -1.297 118.517 119.800 0.023 0.000 2.084 190 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 190 Q C 2.036 178.063 176.000 0.046 0.000 0.978 190 Q CA 1.704 57.546 55.803 0.065 0.000 0.844 190 Q CB -0.159 28.675 28.738 0.160 0.000 0.898 190 Q HN 0.611 nan 8.270 nan 0.000 0.426 191 Q N -0.717 119.105 119.800 0.038 0.000 2.297 191 Q HA -0.048 4.292 4.340 -0.001 0.000 0.204 191 Q C 1.572 177.555 176.000 -0.028 0.000 0.962 191 Q CA 0.912 56.719 55.803 0.007 0.000 0.879 191 Q CB 0.116 28.846 28.738 -0.013 0.000 0.947 191 Q HN 0.460 nan 8.270 nan 0.000 0.462 192 C N 0.890 120.164 119.300 -0.043 0.000 2.855 192 C HA 0.124 4.583 4.460 -0.001 0.000 0.279 192 C C 0.102 175.071 174.990 -0.034 0.000 1.270 192 C CA -0.679 58.308 59.018 -0.052 0.000 1.702 192 C CB -0.505 27.186 27.740 -0.082 0.000 1.949 192 C HN 0.444 nan 8.230 nan 0.000 0.618 193 D N 0.943 121.331 120.400 -0.020 0.000 2.772 193 D HA -0.149 4.490 4.640 -0.001 0.000 0.233 193 D C -0.177 176.115 176.300 -0.014 0.000 1.143 193 D CA 0.897 54.890 54.000 -0.012 0.000 0.700 193 D CB -1.075 39.718 40.800 -0.013 0.000 1.076 193 D HN 0.480 nan 8.370 nan 0.000 0.430 194 L N -0.095 121.117 121.223 -0.018 0.000 2.332 194 L HA 0.371 4.711 4.340 -0.001 0.000 0.269 194 L C 1.069 177.931 176.870 -0.013 0.000 1.016 194 L CA -0.894 53.936 54.840 -0.017 0.000 0.809 194 L CB 1.315 43.359 42.059 -0.025 0.000 1.280 194 L HN -0.234 nan 8.230 nan 0.000 0.447 195 E N 0.881 121.078 120.200 -0.006 0.000 2.283 195 E HA 0.288 4.637 4.350 -0.001 0.000 0.271 195 E C -0.721 175.867 176.600 -0.020 0.000 1.031 195 E CA -0.530 55.866 56.400 -0.007 0.000 0.868 195 E CB 2.181 31.886 29.700 0.009 0.000 1.094 195 E HN 0.342 nan 8.360 nan 0.000 0.401 196 V N -0.455 119.424 119.914 -0.058 0.000 2.686 196 V HA 0.625 4.745 4.120 -0.001 0.000 0.295 196 V C 0.618 176.717 176.094 0.009 0.000 1.055 196 V CA 0.086 62.333 62.300 -0.089 0.000 1.050 196 V CB 0.899 32.552 31.823 -0.283 0.000 0.984 196 V HN 0.692 nan 8.190 nan 0.000 0.482 197 G N 2.768 111.607 108.800 0.065 0.000 3.310 197 G HA2 0.417 4.376 3.960 -0.001 0.000 0.176 197 G HA3 0.417 4.376 3.960 -0.001 0.000 0.176 197 G C -0.767 174.221 174.900 0.146 0.000 1.307 197 G CA -0.491 44.676 45.100 0.111 0.000 0.935 197 G HN 0.702 nan 8.290 nan 0.000 0.628 198 D N -0.236 120.264 120.400 0.168 0.000 2.193 198 D HA 0.454 5.094 4.640 -0.001 0.000 0.249 198 D C -1.307 175.165 176.300 0.287 0.000 1.034 198 D CA -0.110 54.005 54.000 0.192 0.000 0.902 198 D CB 2.107 42.974 40.800 0.111 0.000 1.182 198 D HN 0.050 nan 8.370 nan 0.000 0.436 199 F N 2.271 122.332 119.950 0.185 0.000 2.403 199 F HA 0.365 4.891 4.527 -0.001 0.000 0.355 199 F C -1.201 174.753 175.800 0.257 0.000 1.119 199 F CA -0.965 57.157 58.000 0.205 0.000 1.007 199 F CB 0.779 39.895 39.000 0.193 0.000 1.194 199 F HN -0.035 nan 8.300 nan 0.000 0.443 200 V N 6.832 126.588 119.914 -0.263 0.000 2.370 200 V HA 0.158 4.277 4.120 -0.001 0.000 0.279 200 V C -0.957 174.785 176.094 -0.587 0.000 1.029 200 V CA -0.651 61.451 62.300 -0.330 0.000 0.870 200 V CB 1.050 32.772 31.823 -0.168 0.000 0.984 200 V HN 0.839 nan 8.190 nan 0.000 0.451 201 W N 4.529 125.449 121.300 -0.633 0.000 2.429 201 W HA 0.652 5.312 4.660 -0.001 0.000 0.314 201 W C -0.209 176.172 176.519 -0.229 0.000 1.062 201 W CA -0.099 56.962 57.345 -0.474 0.000 1.211 201 W CB 1.650 30.937 29.460 -0.287 0.000 1.305 201 W HN 0.529 nan 8.180 nan 0.000 0.476 202 T N 4.810 118.721 114.554 -1.071 0.000 2.848 202 T HA 0.658 5.007 4.350 -0.001 0.000 0.285 202 T C -0.200 173.539 174.700 -1.602 0.000 0.995 202 T CA -0.504 61.012 62.100 -0.973 0.000 0.970 202 T CB 1.367 69.942 68.868 -0.488 0.000 0.976 202 T HN 0.589 nan 8.240 nan 0.000 0.441 203 G N 0.792 108.789 108.800 -1.338 0.000 2.569 203 G HA2 0.676 4.636 3.960 -0.001 0.000 0.300 203 G HA3 0.676 4.636 3.960 -0.001 0.000 0.300 203 G C 0.323 174.815 174.900 -0.678 0.000 1.269 203 G CA -0.461 43.993 45.100 -1.076 0.000 0.959 203 G HN 0.824 nan 8.290 nan 0.000 0.478 204 G N -0.820 107.657 108.800 -0.539 0.000 3.226 204 G HA2 0.219 4.179 3.960 -0.001 0.000 0.190 204 G HA3 0.219 4.179 3.960 -0.001 0.000 0.190 204 G C -0.113 174.767 174.900 -0.033 0.000 1.988 204 G CA 0.011 44.856 45.100 -0.425 0.000 0.859 204 G HN 0.549 nan 8.290 nan 0.000 0.631 205 D N 1.616 122.210 120.400 0.323 0.000 2.429 205 D HA 0.153 4.793 4.640 -0.001 0.000 0.253 205 D C -0.333 176.108 176.300 0.235 0.000 1.294 205 D CA 0.264 54.494 54.000 0.383 0.000 1.063 205 D CB -0.390 40.630 40.800 0.367 0.000 1.096 205 D HN -0.063 nan 8.370 nan 0.000 0.516 206 T N 5.476 120.103 114.554 0.123 0.000 2.794 206 T HA 0.164 4.513 4.350 -0.001 0.000 0.304 206 T C 0.144 174.806 174.700 -0.064 0.000 0.973 206 T CA -0.580 61.506 62.100 -0.023 0.000 0.972 206 T CB 0.232 69.136 68.868 0.060 0.000 0.952 206 T HN 0.390 nan 8.240 nan 0.000 0.509 207 H N 1.993 121.052 119.070 -0.018 0.000 2.737 207 H HA 0.747 5.302 4.556 -0.001 0.000 0.358 207 H C -1.409 173.833 175.328 -0.143 0.000 1.187 207 H CA -1.492 54.485 56.048 -0.117 0.000 1.221 207 H CB 1.403 31.028 29.762 -0.229 0.000 1.799 207 H HN 0.256 nan 8.280 nan 0.000 0.568 208 L N 2.127 123.333 121.223 -0.029 0.000 2.406 208 L HA 0.241 4.581 4.340 -0.001 0.000 0.270 208 L C -1.344 175.477 176.870 -0.082 0.000 0.982 208 L CA -0.682 54.150 54.840 -0.013 0.000 0.843 208 L CB 0.529 42.578 42.059 -0.016 0.000 1.225 208 L HN 0.524 nan 8.230 nan 0.000 0.412 209 Y N 2.378 122.679 120.300 0.002 0.000 2.610 209 Y HA -0.029 4.521 4.550 -0.001 0.000 0.332 209 Y C 1.969 177.795 175.900 -0.122 0.000 1.201 209 Y CA 0.779 58.786 58.100 -0.155 0.000 1.465 209 Y CB 0.703 38.877 38.460 -0.477 0.000 1.283 209 Y HN 0.697 nan 8.280 nan 0.000 0.563 210 S N 1.501 117.246 115.700 0.076 0.000 2.402 210 S HA -0.224 4.245 4.470 -0.001 0.000 0.233 210 S C 1.509 176.145 174.600 0.059 0.000 1.030 210 S CA 1.611 59.842 58.200 0.051 0.000 1.003 210 S CB -0.342 62.886 63.200 0.047 0.000 0.813 210 S HN 0.815 nan 8.310 nan 0.000 0.477 211 N N 0.343 119.082 118.700 0.067 0.000 2.370 211 N HA -0.018 4.722 4.740 -0.001 0.000 0.198 211 N C 0.395 176.049 175.510 0.240 0.000 1.156 211 N CA 0.387 53.502 53.050 0.108 0.000 0.839 211 N CB -0.605 37.940 38.487 0.097 0.000 0.989 211 N HN 0.582 nan 8.380 nan 0.000 0.468 212 H N -1.114 117.954 119.070 -0.002 0.000 2.986 212 H HA 0.269 4.825 4.556 -0.001 0.000 0.267 212 H C 1.193 176.377 175.328 -0.240 0.000 1.072 212 H CA -0.535 55.417 56.048 -0.161 0.000 1.202 212 H CB 0.592 30.326 29.762 -0.047 0.000 1.535 212 H HN -0.012 nan 8.280 nan 0.000 0.522 213 M N 1.062 120.656 119.600 -0.009 0.000 2.088 213 M HA -0.203 4.276 4.480 -0.001 0.000 0.256 213 M C 1.349 177.581 176.300 -0.114 0.000 1.071 213 M CA 1.508 56.755 55.300 -0.087 0.000 1.097 213 M CB -0.653 31.943 32.600 -0.007 0.000 1.315 213 M HN 0.312 nan 8.290 nan 0.000 0.406 214 D N 0.344 120.718 120.400 -0.042 0.000 2.088 214 D HA -0.174 4.465 4.640 -0.001 0.000 0.191 214 D C 2.124 178.370 176.300 -0.090 0.000 0.992 214 D CA 1.431 55.425 54.000 -0.011 0.000 0.831 214 D CB -0.557 40.239 40.800 -0.007 0.000 0.973 214 D HN 0.474 nan 8.370 nan 0.000 0.447 215 Q N 0.499 120.166 119.800 -0.223 0.000 2.217 215 Q HA -0.149 4.191 4.340 -0.001 0.000 0.209 215 Q C 2.044 177.878 176.000 -0.277 0.000 0.988 215 Q CA 1.382 56.996 55.803 -0.314 0.000 0.878 215 Q CB -1.312 27.015 28.738 -0.685 0.000 0.909 215 Q HN 0.244 nan 8.270 nan 0.000 0.424 216 T N 1.348 115.703 114.554 -0.332 0.000 2.674 216 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 216 T C 1.651 176.274 174.700 -0.129 0.000 1.039 216 T CA 1.464 63.435 62.100 -0.216 0.000 1.150 216 T CB -0.318 68.384 68.868 -0.276 0.000 0.864 216 T HN 0.417 nan 8.240 nan 0.000 0.427 217 H N 0.577 119.614 119.070 -0.055 0.000 2.421 217 H HA 0.034 4.590 4.556 -0.001 0.000 0.298 217 H C 2.234 177.544 175.328 -0.031 0.000 1.087 217 H CA 0.912 56.939 56.048 -0.035 0.000 1.330 217 H CB -0.526 29.217 29.762 -0.031 0.000 1.388 217 H HN 0.195 nan 8.280 nan 0.000 0.526 218 L N 1.129 122.397 121.223 0.076 0.000 1.988 218 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 218 L C 2.573 179.452 176.870 0.016 0.000 1.071 218 L CA 1.932 56.793 54.840 0.034 0.000 0.744 218 L CB -0.904 41.164 42.059 0.014 0.000 0.893 218 L HN 0.128 nan 8.230 nan 0.000 0.433 219 Q N -1.070 118.746 119.800 0.027 0.000 2.135 219 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 219 Q C 2.023 178.034 176.000 0.018 0.000 0.981 219 Q CA 1.588 57.414 55.803 0.039 0.000 0.856 219 Q CB -0.170 28.659 28.738 0.151 0.000 0.902 219 Q HN 0.474 nan 8.270 nan 0.000 0.425 220 L N 0.652 121.894 121.223 0.032 0.000 2.353 220 L HA -0.094 4.246 4.340 -0.001 0.000 0.220 220 L C 2.190 179.072 176.870 0.020 0.000 1.133 220 L CA 1.928 56.788 54.840 0.033 0.000 0.798 220 L CB -0.992 41.103 42.059 0.060 0.000 0.922 220 L HN 0.401 nan 8.230 nan 0.000 0.445 221 S N -1.555 114.146 115.700 0.003 0.000 2.535 221 S HA 0.106 4.576 4.470 -0.001 0.000 0.214 221 S C 0.868 175.439 174.600 -0.050 0.000 0.980 221 S CA -0.438 57.756 58.200 -0.010 0.000 0.907 221 S CB 0.125 63.323 63.200 -0.002 0.000 0.790 221 S HN 0.313 nan 8.310 nan 0.000 0.510 222 R N 2.264 122.688 120.500 -0.127 0.000 2.265 222 R HA 0.375 4.714 4.340 -0.001 0.000 0.319 222 R C -0.526 175.678 176.300 -0.160 0.000 1.006 222 R CA -0.440 55.478 56.100 -0.304 0.000 0.880 222 R CB 0.669 30.491 30.300 -0.797 0.000 1.077 222 R HN 0.329 nan 8.270 nan 0.000 0.454 223 E N 3.723 123.927 120.200 0.006 0.000 2.392 223 E HA 0.093 4.442 4.350 -0.001 0.000 0.264 223 E C -2.122 174.593 176.600 0.191 0.000 1.024 223 E CA -1.638 54.824 56.400 0.104 0.000 0.903 223 E CB 0.456 30.230 29.700 0.122 0.000 0.963 223 E HN 0.258 nan 8.360 nan 0.000 0.432 224 P HA 0.108 nan 4.420 nan 0.000 0.276 224 P C -0.114 177.270 177.300 0.139 0.000 1.235 224 P CA -0.010 63.182 63.100 0.154 0.000 0.772 224 P CB 0.671 32.446 31.700 0.126 0.000 0.871 225 R N 3.746 124.323 120.500 0.129 0.000 2.541 225 R HA 0.422 4.761 4.340 -0.001 0.000 0.263 225 R C -2.167 174.174 176.300 0.068 0.000 1.112 225 R CA -2.002 54.134 56.100 0.060 0.000 1.170 225 R CB -0.993 29.295 30.300 -0.020 0.000 1.167 225 R HN 0.314 nan 8.270 nan 0.000 0.582 226 P HA 0.016 nan 4.420 nan 0.000 0.264 226 P C -0.461 176.893 177.300 0.091 0.000 1.193 226 P CA -0.211 62.927 63.100 0.063 0.000 0.763 226 P CB 0.300 32.026 31.700 0.044 0.000 0.810 227 L N 6.616 127.902 121.223 0.106 0.000 2.490 227 L HA 0.145 4.484 4.340 -0.001 0.000 0.274 227 L C -1.318 175.633 176.870 0.135 0.000 1.201 227 L CA -0.733 54.185 54.840 0.130 0.000 0.869 227 L CB -0.904 41.229 42.059 0.124 0.000 1.123 227 L HN 0.400 nan 8.230 nan 0.000 0.484 228 P HA 0.133 nan 4.420 nan 0.000 0.286 228 P C -1.146 176.221 177.300 0.112 0.000 1.293 228 P CA -0.624 62.558 63.100 0.138 0.000 0.770 228 P CB 0.840 32.627 31.700 0.145 0.000 1.206 229 K N 0.042 120.470 120.400 0.047 0.000 2.378 229 K HA 0.424 4.743 4.320 -0.001 0.000 0.252 229 K C -0.758 175.786 176.600 -0.093 0.000 0.931 229 K CA -0.878 55.427 56.287 0.030 0.000 0.794 229 K CB 1.513 34.034 32.500 0.035 0.000 1.181 229 K HN 0.383 nan 8.250 nan 0.000 0.425 230 L N 4.785 125.922 121.223 -0.143 0.000 2.371 230 L HA 0.342 4.681 4.340 -0.001 0.000 0.272 230 L C -0.673 176.110 176.870 -0.145 0.000 1.124 230 L CA -0.565 54.074 54.840 -0.335 0.000 0.816 230 L CB 0.710 42.424 42.059 -0.575 0.000 1.129 230 L HN 0.606 nan 8.230 nan 0.000 0.448 231 I N 6.274 126.759 120.570 -0.141 0.000 2.493 231 I HA 0.304 4.474 4.170 -0.001 0.000 0.279 231 I C -0.158 175.943 176.117 -0.025 0.000 1.045 231 I CA -0.282 60.982 61.300 -0.060 0.000 1.106 231 I CB 1.530 39.489 38.000 -0.068 0.000 1.216 231 I HN 0.446 nan 8.210 nan 0.000 0.459 232 I N 6.323 126.909 120.570 0.026 0.000 2.297 232 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 232 I C 1.401 177.497 176.117 -0.034 0.000 1.033 232 I CA -0.413 60.910 61.300 0.038 0.000 1.253 232 I CB 0.932 39.033 38.000 0.169 0.000 1.396 232 I HN 0.442 nan 8.210 nan 0.000 0.476 233 K N 5.787 126.123 120.400 -0.106 0.000 2.280 233 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 233 K C 0.380 176.921 176.600 -0.097 0.000 1.047 233 K CA 0.973 57.200 56.287 -0.100 0.000 0.942 233 K CB 0.029 32.455 32.500 -0.123 0.000 0.739 233 K HN 0.631 nan 8.250 nan 0.000 0.457 234 R N -0.006 120.420 120.500 -0.123 0.000 2.707 234 R HA 0.307 4.646 4.340 -0.001 0.000 0.272 234 R C -1.385 174.827 176.300 -0.148 0.000 1.011 234 R CA -1.011 55.011 56.100 -0.130 0.000 0.893 234 R CB 1.069 31.273 30.300 -0.160 0.000 1.233 234 R HN -0.252 nan 8.270 nan 0.000 0.464 235 K N 2.659 122.981 120.400 -0.130 0.000 2.296 235 K HA 0.305 4.625 4.320 -0.001 0.000 0.257 235 K C -2.169 174.305 176.600 -0.212 0.000 1.088 235 K CA -1.745 54.464 56.287 -0.131 0.000 0.980 235 K CB 0.694 33.157 32.500 -0.061 0.000 1.430 235 K HN 0.391 nan 8.250 nan 0.000 0.441 236 P HA -0.037 nan 4.420 nan 0.000 0.270 236 P C 0.277 177.444 177.300 -0.223 0.000 1.227 236 P CA -0.096 62.762 63.100 -0.403 0.000 0.788 236 P CB 0.763 31.981 31.700 -0.803 0.000 0.926 237 E N 0.164 120.278 120.200 -0.143 0.000 2.072 237 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 237 E C 0.462 177.034 176.600 -0.047 0.000 0.985 237 E CA 1.083 57.441 56.400 -0.070 0.000 0.801 237 E CB -0.013 29.665 29.700 -0.036 0.000 0.750 237 E HN 0.529 nan 8.360 nan 0.000 0.452 238 S N -1.638 114.038 115.700 -0.040 0.000 2.697 238 S HA 0.271 4.740 4.470 -0.001 0.000 0.289 238 S C 0.589 175.184 174.600 -0.010 0.000 1.149 238 S CA -0.671 57.516 58.200 -0.021 0.000 0.850 238 S CB 0.823 64.056 63.200 0.056 0.000 1.151 238 S HN 0.046 nan 8.310 nan 0.000 0.491 239 I N 0.003 120.486 120.570 -0.144 0.000 3.001 239 I HA 0.218 4.387 4.170 -0.001 0.000 0.268 239 I C 0.316 176.409 176.117 -0.040 0.000 1.267 239 I CA 0.708 61.961 61.300 -0.078 0.000 1.472 239 I CB -0.715 37.050 38.000 -0.391 0.000 1.089 239 I HN 0.642 nan 8.210 nan 0.000 0.468 240 F N -0.536 119.551 119.950 0.228 0.000 2.695 240 F HA 0.236 4.762 4.527 -0.001 0.000 0.303 240 F C 1.381 177.281 175.800 0.167 0.000 1.091 240 F CA -0.173 57.941 58.000 0.190 0.000 1.300 240 F CB -0.402 38.672 39.000 0.122 0.000 1.071 240 F HN 0.026 nan 8.300 nan 0.000 0.578 241 D N -1.079 119.478 120.400 0.261 0.000 2.342 241 D HA 0.021 4.660 4.640 -0.001 0.000 0.221 241 D C -0.014 176.307 176.300 0.035 0.000 1.101 241 D CA 0.186 54.251 54.000 0.108 0.000 0.837 241 D CB -0.214 40.584 40.800 -0.003 0.000 0.938 241 D HN 0.113 nan 8.370 nan 0.000 0.508 242 Y N 1.015 121.366 120.300 0.084 0.000 2.326 242 Y HA 0.290 4.840 4.550 -0.001 0.000 0.333 242 Y C 1.276 177.202 175.900 0.044 0.000 1.240 242 Y CA -0.016 58.110 58.100 0.042 0.000 1.365 242 Y CB 0.781 39.333 38.460 0.153 0.000 1.289 242 Y HN -0.349 nan 8.280 nan 0.000 0.548 243 R N 1.178 121.731 120.500 0.087 0.000 2.892 243 R HA 0.274 4.613 4.340 -0.001 0.000 0.265 243 R C 0.336 176.667 176.300 0.051 0.000 1.025 243 R CA -0.823 55.335 56.100 0.096 0.000 0.982 243 R CB 0.862 31.180 30.300 0.030 0.000 1.185 243 R HN 0.666 nan 8.270 nan 0.000 0.484 244 F N 2.734 122.714 119.950 0.050 0.000 2.065 244 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 244 F C 2.155 177.922 175.800 -0.054 0.000 1.112 244 F CA 2.089 60.097 58.000 0.012 0.000 1.212 244 F CB 0.153 39.119 39.000 -0.057 0.000 0.975 244 F HN 0.624 nan 8.300 nan 0.000 0.476 245 E N -0.351 119.842 120.200 -0.013 0.000 2.472 245 E HA -0.185 4.164 4.350 -0.001 0.000 0.200 245 E C 1.174 177.602 176.600 -0.286 0.000 1.046 245 E CA 1.109 57.439 56.400 -0.116 0.000 0.871 245 E CB -0.879 28.853 29.700 0.053 0.000 0.806 245 E HN 0.488 nan 8.360 nan 0.000 0.533 246 D N 0.502 120.604 120.400 -0.498 0.000 2.264 246 D HA -0.038 4.601 4.640 -0.001 0.000 0.208 246 D C -0.032 175.872 176.300 -0.660 0.000 0.966 246 D CA 0.638 54.260 54.000 -0.629 0.000 0.864 246 D CB -0.149 40.147 40.800 -0.839 0.000 0.933 246 D HN 0.188 nan 8.370 nan 0.000 0.499 247 F N 1.028 120.837 119.950 -0.236 0.000 2.421 247 F HA 0.447 4.974 4.527 -0.001 0.000 0.337 247 F C 0.760 176.361 175.800 -0.332 0.000 1.105 247 F CA -0.600 57.217 58.000 -0.306 0.000 1.049 247 F CB 1.229 39.991 39.000 -0.396 0.000 1.139 247 F HN -0.385 nan 8.300 nan 0.000 0.479 248 E N 2.487 122.618 120.200 -0.116 0.000 2.335 248 E HA 0.394 4.744 4.350 -0.001 0.000 0.280 248 E C -1.478 174.996 176.600 -0.210 0.000 0.918 248 E CA -0.653 55.651 56.400 -0.160 0.000 0.765 248 E CB 3.400 33.031 29.700 -0.114 0.000 1.218 248 E HN 0.482 nan 8.360 nan 0.000 0.425 249 I N 2.000 122.430 120.570 -0.233 0.000 2.377 249 I HA 0.181 4.351 4.170 -0.001 0.000 0.293 249 I C -0.282 175.763 176.117 -0.121 0.000 0.987 249 I CA -0.211 60.938 61.300 -0.251 0.000 1.185 249 I CB 0.929 38.710 38.000 -0.364 0.000 1.341 249 I HN 0.199 nan 8.210 nan 0.000 0.455 250 E N 4.744 124.899 120.200 -0.075 0.000 2.195 250 E HA 0.492 4.842 4.350 -0.001 0.000 0.271 250 E C 0.351 176.967 176.600 0.027 0.000 0.923 250 E CA -0.175 56.214 56.400 -0.019 0.000 0.790 250 E CB 1.692 31.379 29.700 -0.022 0.000 1.155 250 E HN 0.833 nan 8.360 nan 0.000 0.402 251 G N 2.450 111.272 108.800 0.037 0.000 2.198 251 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.257 251 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.257 251 G C -0.364 174.594 174.900 0.096 0.000 1.042 251 G CA 0.417 45.544 45.100 0.046 0.000 0.791 251 G HN 0.460 nan 8.290 nan 0.000 0.502 252 Y N 1.308 121.580 120.300 -0.046 0.000 2.595 252 Y HA 0.531 5.080 4.550 -0.001 0.000 0.347 252 Y C 0.074 175.943 175.900 -0.051 0.000 1.025 252 Y CA -1.707 56.365 58.100 -0.047 0.000 1.295 252 Y CB 0.938 39.355 38.460 -0.071 0.000 1.147 252 Y HN 0.126 nan 8.280 nan 0.000 0.515 253 D N 8.832 129.042 120.400 -0.317 0.000 2.590 253 D HA 0.276 4.915 4.640 -0.001 0.000 0.280 253 D C -2.739 173.283 176.300 -0.463 0.000 1.197 253 D CA -2.163 51.626 54.000 -0.353 0.000 0.967 253 D CB 0.559 41.246 40.800 -0.188 0.000 0.987 253 D HN 0.291 nan 8.370 nan 0.000 0.508 254 P HA 0.099 nan 4.420 nan 0.000 0.274 254 P C 0.017 177.147 177.300 -0.284 0.000 1.256 254 P CA -0.288 62.517 63.100 -0.491 0.000 0.795 254 P CB 1.155 32.467 31.700 -0.647 0.000 1.038 255 H N -0.518 118.484 119.070 -0.113 0.000 2.534 255 H HA 0.247 4.802 4.556 -0.001 0.000 0.364 255 H C -1.783 173.524 175.328 -0.035 0.000 1.328 255 H CA -1.223 54.795 56.048 -0.050 0.000 1.415 255 H CB -0.432 29.326 29.762 -0.005 0.000 1.573 255 H HN 0.270 nan 8.280 nan 0.000 0.601 256 P HA -0.039 nan 4.420 nan 0.000 0.266 256 P C 0.314 177.669 177.300 0.092 0.000 1.195 256 P CA 0.164 63.311 63.100 0.079 0.000 0.768 256 P CB 0.261 32.006 31.700 0.074 0.000 0.838 257 G N 2.442 111.288 108.800 0.077 0.000 2.771 257 G HA2 0.270 4.230 3.960 -0.001 0.000 0.242 257 G HA3 0.270 4.230 3.960 -0.001 0.000 0.242 257 G C -0.518 174.445 174.900 0.105 0.000 1.233 257 G CA -0.252 44.903 45.100 0.091 0.000 0.858 257 G HN 0.483 nan 8.290 nan 0.000 0.591 258 I N 0.956 121.605 120.570 0.131 0.000 2.563 258 I HA 0.167 4.336 4.170 -0.001 0.000 0.281 258 I C -0.240 176.000 176.117 0.205 0.000 1.110 258 I CA -0.893 60.509 61.300 0.171 0.000 1.073 258 I CB 1.767 39.917 38.000 0.250 0.000 1.215 258 I HN 0.269 nan 8.210 nan 0.000 0.460 259 K N 4.129 124.611 120.400 0.136 0.000 2.230 259 K HA 0.774 5.093 4.320 -0.001 0.000 0.253 259 K C -0.144 176.545 176.600 0.148 0.000 1.008 259 K CA -0.268 56.091 56.287 0.120 0.000 0.910 259 K CB 1.520 34.065 32.500 0.074 0.000 0.994 259 K HN 0.720 nan 8.250 nan 0.000 0.495 260 A N 1.834 124.733 122.820 0.131 0.000 2.585 260 A HA 0.407 4.727 4.320 -0.001 0.000 0.299 260 A C -2.599 175.051 177.584 0.110 0.000 1.047 260 A CA -1.098 51.009 52.037 0.115 0.000 0.723 260 A CB 0.482 19.600 19.000 0.197 0.000 1.275 260 A HN 0.603 nan 8.150 nan 0.000 0.408 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.172 63.100 0.119 0.000 0.800 261 P CB 0.000 31.751 31.700 0.085 0.000 0.726