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 3aql_1_A DATA FIRST_RESID 17 DATA SEQUENCE QVTVIPREQH AISRKDISEN ALKVMYRLNK AGYEAWLVGG GVRDLLLGKK DATA SEQUENCE PKDFDVTTNA TPEQVRKLFR NCRLVGRRFR LAHVMFGPEI IEVATFRGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XNIFGSIEED AQRRDFTINS LYYSVADFTV DATA SEQUENCE RDYVGGMKDL KDGVIRLIGN PETRYREDPV RMLRAVRFAA KLGMRISPET DATA SEQUENCE AEPIPRLATL LNDIPPAHLF EESLKLLQAG YGYETYKLLC EYHLFQPLFP DATA SEQUENCE TITRYFTENG DSPMERIIEQ VLKNTDTRIH NDMRVNPAFL FAAMFWYPLL DATA SEQUENCE ETAQKIAQES GLTYHDAFAL AMNDVLDEAC RSLAIPKRLT TLTRDIWQLQ DATA SEQUENCE LRMSRRQGKR AWKLLEHPKF RAAYDLLALR AEVERNAELQ RLVKWWGEFQ DATA SEQUENCE VSAPPDQKGM L 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 176.017 176.000 0.028 0.000 1.003 17 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 17 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 18 V N 3.742 123.678 119.914 0.038 0.000 2.055 18 V HA 0.284 4.403 4.120 -0.001 0.000 0.248 18 V C 0.773 176.908 176.094 0.069 0.000 1.476 18 V CA 1.554 63.883 62.300 0.049 0.000 1.417 18 V CB 0.100 31.950 31.823 0.045 0.000 1.465 18 V HN 0.723 nan 8.190 nan 0.000 0.502 19 T N 2.052 116.657 114.554 0.085 0.000 3.037 19 T HA 0.135 4.485 4.350 -0.001 0.000 0.252 19 T C 0.601 175.366 174.700 0.108 0.000 1.073 19 T CA 0.772 62.954 62.100 0.136 0.000 1.091 19 T CB 0.665 69.668 68.868 0.225 0.000 0.935 19 T HN 0.528 nan 8.240 nan 0.000 0.488 20 V N 1.716 121.686 119.914 0.093 0.000 2.407 20 V HA 0.676 4.795 4.120 -0.001 0.000 0.291 20 V C -1.141 175.013 176.094 0.100 0.000 1.018 20 V CA -1.467 60.886 62.300 0.089 0.000 0.842 20 V CB 1.302 33.185 31.823 0.100 0.000 0.996 20 V HN 0.568 nan 8.190 nan 0.000 0.426 21 I N 9.428 130.074 120.570 0.127 0.000 2.382 21 I HA 0.646 4.815 4.170 -0.001 0.000 0.286 21 I C -2.570 173.678 176.117 0.219 0.000 1.002 21 I CA -2.397 58.995 61.300 0.153 0.000 1.135 21 I CB 2.503 40.595 38.000 0.154 0.000 1.288 21 I HN 0.475 nan 8.210 nan 0.000 0.448 22 P HA 0.216 nan 4.420 nan 0.000 0.274 22 P C 0.214 177.439 177.300 -0.125 0.000 1.231 22 P CA -0.418 62.716 63.100 0.056 0.000 0.790 22 P CB 0.723 32.436 31.700 0.023 0.000 0.951 23 R N 2.525 122.926 120.500 -0.166 0.000 2.140 23 R HA -0.253 4.087 4.340 -0.001 0.000 0.250 23 R C 1.825 177.875 176.300 -0.415 0.000 1.150 23 R CA 2.137 57.995 56.100 -0.402 0.000 0.966 23 R CB -0.328 29.955 30.300 -0.028 0.000 0.869 23 R HN 0.615 nan 8.270 nan 0.000 0.445 24 E N 0.859 120.944 120.200 -0.192 0.000 2.046 24 E HA -0.255 4.095 4.350 -0.001 0.000 0.190 24 E C 1.636 178.186 176.600 -0.084 0.000 0.982 24 E CA 1.673 58.007 56.400 -0.110 0.000 0.800 24 E CB -0.414 29.250 29.700 -0.059 0.000 0.756 24 E HN 0.747 nan 8.360 nan 0.000 0.449 25 Q N 0.932 120.693 119.800 -0.065 0.000 2.432 25 Q HA -0.013 4.326 4.340 -0.001 0.000 0.205 25 Q C 0.994 177.041 176.000 0.078 0.000 0.945 25 Q CA 0.325 56.135 55.803 0.011 0.000 0.924 25 Q CB -0.540 28.215 28.738 0.029 0.000 1.016 25 Q HN 0.574 nan 8.270 nan 0.000 0.503 26 H N -1.190 117.933 119.070 0.089 0.000 2.488 26 H HA 0.598 5.154 4.556 -0.001 0.000 0.347 26 H C -0.783 174.604 175.328 0.099 0.000 1.174 26 H CA -0.605 55.503 56.048 0.099 0.000 1.307 26 H CB 1.143 30.983 29.762 0.131 0.000 1.517 26 H HN 0.094 nan 8.280 nan 0.000 0.554 27 A N 5.364 128.405 122.820 0.367 0.000 2.899 27 A HA 0.094 4.413 4.320 -0.001 0.000 0.287 27 A C 0.804 178.590 177.584 0.337 0.000 1.715 27 A CA -0.317 51.862 52.037 0.236 0.000 1.393 27 A CB -1.654 17.427 19.000 0.135 0.000 1.070 27 A HN 0.830 nan 8.150 nan 0.000 0.587 28 I N 3.148 123.922 120.570 0.339 0.000 3.450 28 I HA -0.147 4.022 4.170 -0.001 0.000 0.336 28 I C 0.812 177.140 176.117 0.351 0.000 1.252 28 I CA 0.730 62.262 61.300 0.386 0.000 1.427 28 I CB 0.216 38.319 38.000 0.173 0.000 1.367 28 I HN 0.664 nan 8.210 nan 0.000 0.485 29 S N 7.843 123.788 115.700 0.408 0.000 2.405 29 S HA 0.361 4.830 4.470 -0.001 0.000 0.291 29 S C 0.032 174.743 174.600 0.186 0.000 1.137 29 S CA -0.800 57.453 58.200 0.089 0.000 1.061 29 S CB 0.599 63.682 63.200 -0.195 0.000 1.001 29 S HN 0.693 nan 8.310 nan 0.000 0.507 30 R N 2.629 123.208 120.500 0.132 0.000 2.308 30 R HA 0.263 4.602 4.340 -0.001 0.000 0.305 30 R C 1.368 177.728 176.300 0.101 0.000 1.053 30 R CA -0.728 55.475 56.100 0.170 0.000 0.957 30 R CB 0.710 31.088 30.300 0.130 0.000 1.022 30 R HN 0.707 nan 8.270 nan 0.000 0.461 31 K N 2.536 123.043 120.400 0.178 0.000 2.444 31 K HA -0.219 4.100 4.320 -0.001 0.000 0.200 31 K C -0.329 176.290 176.600 0.031 0.000 1.045 31 K CA 2.056 58.394 56.287 0.084 0.000 0.934 31 K CB 0.142 32.735 32.500 0.156 0.000 0.756 31 K HN 0.620 nan 8.250 nan 0.000 0.477 32 D N -0.136 120.295 120.400 0.052 0.000 2.348 32 D HA 0.005 4.644 4.640 -0.001 0.000 0.211 32 D C 1.252 177.548 176.300 -0.007 0.000 0.998 32 D CA 0.472 54.488 54.000 0.026 0.000 0.873 32 D CB 0.177 41.006 40.800 0.048 0.000 0.925 32 D HN 0.282 nan 8.370 nan 0.000 0.524 33 I N 0.325 120.889 120.570 -0.011 0.000 3.861 33 I HA 0.097 4.266 4.170 -0.001 0.000 0.329 33 I C 0.019 176.109 176.117 -0.044 0.000 1.321 33 I CA -0.021 61.277 61.300 -0.004 0.000 1.126 33 I CB 0.032 38.050 38.000 0.029 0.000 1.018 33 I HN -0.174 nan 8.210 nan 0.000 0.407 34 S N 1.692 117.294 115.700 -0.164 0.000 2.475 34 S HA 0.213 4.683 4.470 -0.001 0.000 0.281 34 S C 0.158 174.462 174.600 -0.494 0.000 1.198 34 S CA -0.439 57.504 58.200 -0.429 0.000 1.063 34 S CB 1.275 64.246 63.200 -0.381 0.000 0.972 34 S HN 0.272 nan 8.310 nan 0.000 0.486 35 E N 1.877 121.599 120.200 -0.798 0.000 2.415 35 E HA 0.001 4.350 4.350 -0.001 0.000 0.262 35 E C -0.235 176.104 176.600 -0.435 0.000 1.038 35 E CA -0.182 55.919 56.400 -0.498 0.000 0.921 35 E CB 0.305 29.726 29.700 -0.465 0.000 0.950 35 E HN 0.451 nan 8.360 nan 0.000 0.438 36 N N 2.275 120.836 118.700 -0.232 0.000 3.117 36 N HA 0.021 4.760 4.740 -0.001 0.000 0.323 36 N C -0.137 175.296 175.510 -0.129 0.000 1.245 36 N CA 0.158 53.106 53.050 -0.170 0.000 1.191 36 N CB 0.254 38.697 38.487 -0.072 0.000 1.451 36 N HN 0.423 nan 8.380 nan 0.000 0.555 37 A N -0.174 122.466 122.820 -0.301 0.000 2.251 37 A HA 0.089 4.408 4.320 -0.001 0.000 0.209 37 A C 1.729 179.176 177.584 -0.228 0.000 1.187 37 A CA 0.095 51.972 52.037 -0.267 0.000 0.823 37 A CB -0.231 18.582 19.000 -0.310 0.000 0.846 37 A HN 0.432 nan 8.150 nan 0.000 0.486 38 L N -0.861 120.169 121.223 -0.321 0.000 2.141 38 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 38 L C 2.327 178.790 176.870 -0.679 0.000 1.094 38 L CA 1.225 55.777 54.840 -0.480 0.000 0.763 38 L CB -0.568 41.142 42.059 -0.582 0.000 0.908 38 L HN 0.355 nan 8.230 nan 0.000 0.437 39 K N 0.005 120.166 120.400 -0.399 0.000 2.147 39 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 39 K C 2.080 178.674 176.600 -0.009 0.000 1.049 39 K CA 1.291 57.434 56.287 -0.240 0.000 0.936 39 K CB -0.110 32.363 32.500 -0.045 0.000 0.722 39 K HN 0.209 nan 8.250 nan 0.000 0.446 40 V N 0.902 120.862 119.914 0.077 0.000 2.649 40 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 40 V C 1.837 178.069 176.094 0.231 0.000 1.054 40 V CA 1.081 63.531 62.300 0.250 0.000 1.073 40 V CB -0.174 31.796 31.823 0.245 0.000 0.699 40 V HN 0.253 nan 8.190 nan 0.000 0.463 41 M N -1.048 118.622 119.600 0.117 0.000 2.132 41 M HA -0.093 4.387 4.480 -0.001 0.000 0.263 41 M C 2.307 178.764 176.300 0.261 0.000 1.065 41 M CA 1.849 57.245 55.300 0.160 0.000 1.122 41 M CB -0.870 31.801 32.600 0.118 0.000 1.365 41 M HN 0.380 nan 8.290 nan 0.000 0.411 42 Y N 0.759 121.075 120.300 0.027 0.000 2.128 42 Y HA -0.190 4.360 4.550 -0.001 0.000 0.284 42 Y C 2.665 178.569 175.900 0.006 0.000 1.154 42 Y CA 1.390 59.492 58.100 0.004 0.000 1.149 42 Y CB -1.134 37.325 38.460 -0.002 0.000 0.976 42 Y HN 0.226 nan 8.280 nan 0.000 0.505 43 R N -0.081 120.529 120.500 0.184 0.000 2.152 43 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 43 R C 2.125 178.471 176.300 0.076 0.000 1.117 43 R CA 0.873 56.992 56.100 0.031 0.000 0.981 43 R CB -0.320 29.869 30.300 -0.184 0.000 0.870 43 R HN 0.328 nan 8.270 nan 0.000 0.451 44 L N -0.244 121.096 121.223 0.195 0.000 2.068 44 L HA -0.117 4.223 4.340 -0.001 0.000 0.204 44 L C 1.855 178.835 176.870 0.183 0.000 1.076 44 L CA 1.541 56.543 54.840 0.270 0.000 0.753 44 L CB -0.397 41.826 42.059 0.273 0.000 0.910 44 L HN 0.292 nan 8.230 nan 0.000 0.439 45 N N -0.068 118.696 118.700 0.106 0.000 2.028 45 N HA -0.213 4.526 4.740 -0.001 0.000 0.194 45 N C 1.673 177.170 175.510 -0.022 0.000 1.050 45 N CA 1.193 54.257 53.050 0.022 0.000 0.848 45 N CB -0.047 38.423 38.487 -0.028 0.000 1.038 45 N HN 0.183 nan 8.380 nan 0.000 0.423 46 K N 0.490 120.875 120.400 -0.025 0.000 2.189 46 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 46 K C 1.471 178.033 176.600 -0.063 0.000 1.046 46 K CA 1.414 57.672 56.287 -0.049 0.000 0.928 46 K CB -0.115 32.365 32.500 -0.034 0.000 0.720 46 K HN 0.233 nan 8.250 nan 0.000 0.458 47 A N -0.428 122.360 122.820 -0.054 0.000 2.307 47 A HA 0.315 4.635 4.320 -0.001 0.000 0.218 47 A C 1.300 178.674 177.584 -0.350 0.000 1.228 47 A CA 0.638 52.603 52.037 -0.120 0.000 0.857 47 A CB 0.035 19.031 19.000 -0.007 0.000 0.897 47 A HN 0.413 nan 8.150 nan 0.000 0.495 48 G N -2.142 106.486 108.800 -0.287 0.000 2.195 48 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.224 48 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.224 48 G C 0.024 174.708 174.900 -0.360 0.000 0.990 48 G CA 0.221 45.108 45.100 -0.355 0.000 0.639 48 G HN 0.422 nan 8.290 nan 0.000 0.514 49 Y N 1.673 121.994 120.300 0.036 0.000 2.392 49 Y HA 0.600 5.150 4.550 -0.000 0.000 0.323 49 Y C 0.939 176.873 175.900 0.056 0.000 1.291 49 Y CA -0.660 57.472 58.100 0.054 0.000 1.345 49 Y CB 0.516 39.003 38.460 0.046 0.000 1.320 49 Y HN 0.436 nan 8.280 nan 0.000 0.518 50 E N 0.651 121.014 120.200 0.272 0.000 2.232 50 E HA 0.856 5.206 4.350 -0.001 0.000 0.265 50 E C -1.501 175.182 176.600 0.138 0.000 1.001 50 E CA -1.422 55.081 56.400 0.172 0.000 0.870 50 E CB 1.965 31.833 29.700 0.280 0.000 1.175 50 E HN 0.605 nan 8.360 nan 0.000 0.407 51 A N 1.770 124.548 122.820 -0.070 0.000 2.442 51 A HA 0.478 4.797 4.320 -0.001 0.000 0.284 51 A C -2.094 175.408 177.584 -0.136 0.000 1.058 51 A CA -0.791 51.235 52.037 -0.017 0.000 0.738 51 A CB 0.381 19.394 19.000 0.022 0.000 1.242 51 A HN 0.602 nan 8.150 nan 0.000 0.421 52 W N 1.594 122.978 121.300 0.139 0.000 2.761 52 W HA 0.681 5.341 4.660 -0.001 0.000 0.340 52 W C -0.493 176.101 176.519 0.125 0.000 1.072 52 W CA -0.779 56.684 57.345 0.198 0.000 1.215 52 W CB 1.729 31.421 29.460 0.387 0.000 1.420 52 W HN 0.510 nan 8.180 nan 0.000 0.519 53 L N 3.191 124.649 121.223 0.392 0.000 2.307 53 L HA 0.709 5.049 4.340 -0.001 0.000 0.282 53 L C -0.399 176.520 176.870 0.081 0.000 1.051 53 L CA -0.810 54.154 54.840 0.208 0.000 0.804 53 L CB 1.135 43.328 42.059 0.222 0.000 1.197 53 L HN 0.245 nan 8.230 nan 0.000 0.431 54 V N 2.535 122.409 119.914 -0.066 0.000 2.841 54 V HA 0.908 5.027 4.120 -0.001 0.000 0.310 54 V C 0.574 176.547 176.094 -0.202 0.000 1.090 54 V CA -0.187 61.961 62.300 -0.253 0.000 0.930 54 V CB 0.593 32.182 31.823 -0.390 0.000 1.014 54 V HN 1.022 nan 8.190 nan 0.000 0.425 55 G N 3.418 112.087 108.800 -0.219 0.000 2.574 55 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.301 55 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.301 55 G C 1.138 175.941 174.900 -0.162 0.000 1.166 55 G CA 0.701 45.693 45.100 -0.181 0.000 0.971 55 G HN 1.880 nan 8.290 nan 0.000 0.542 56 G N 0.449 109.163 108.800 -0.143 0.000 2.649 56 G HA2 0.008 3.967 3.960 -0.001 0.000 0.220 56 G HA3 0.008 3.967 3.960 -0.001 0.000 0.220 56 G C 2.061 176.841 174.900 -0.200 0.000 1.189 56 G CA 3.069 48.087 45.100 -0.137 0.000 0.777 56 G HN 1.956 nan 8.290 nan 0.000 0.602 57 G N 0.273 108.907 108.800 -0.276 0.000 2.453 57 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.215 57 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.215 57 G C 2.010 176.770 174.900 -0.233 0.000 1.201 57 G CA 2.674 47.539 45.100 -0.390 0.000 0.784 57 G HN 1.120 nan 8.290 nan 0.000 0.545 58 V N -0.235 119.584 119.914 -0.158 0.000 2.594 58 V HA -0.038 4.082 4.120 -0.001 0.000 0.253 58 V C 2.472 178.501 176.094 -0.109 0.000 1.069 58 V CA 2.313 64.546 62.300 -0.113 0.000 1.082 58 V CB -0.557 31.232 31.823 -0.057 0.000 0.680 58 V HN 0.406 nan 8.190 nan 0.000 0.469 59 R N 0.331 120.758 120.500 -0.122 0.000 2.062 59 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 59 R C 2.140 178.386 176.300 -0.091 0.000 1.136 59 R CA 2.102 58.138 56.100 -0.107 0.000 0.948 59 R CB -0.527 29.695 30.300 -0.130 0.000 0.845 59 R HN 0.579 nan 8.270 nan 0.000 0.430 60 D N 0.968 121.306 120.400 -0.103 0.000 2.117 60 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 60 D C 2.094 178.354 176.300 -0.067 0.000 0.987 60 D CA 1.083 55.034 54.000 -0.083 0.000 0.829 60 D CB -0.184 40.554 40.800 -0.102 0.000 0.961 60 D HN 0.290 nan 8.370 nan 0.000 0.460 61 L N 0.426 121.598 121.223 -0.084 0.000 1.970 61 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 61 L C 2.679 179.527 176.870 -0.035 0.000 1.071 61 L CA 0.977 55.783 54.840 -0.058 0.000 0.751 61 L CB -0.565 41.443 42.059 -0.085 0.000 0.889 61 L HN 0.032 nan 8.230 nan 0.000 0.432 62 L N -0.619 120.575 121.223 -0.048 0.000 2.129 62 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 62 L C 2.393 179.264 176.870 0.002 0.000 1.087 62 L CA 1.122 55.952 54.840 -0.017 0.000 0.757 62 L CB -0.426 41.616 42.059 -0.029 0.000 0.896 62 L HN 0.289 nan 8.230 nan 0.000 0.434 63 L N -1.272 119.943 121.223 -0.014 0.000 2.395 63 L HA 0.053 4.392 4.340 -0.001 0.000 0.218 63 L C 1.793 178.664 176.870 0.002 0.000 1.130 63 L CA 0.858 55.694 54.840 -0.007 0.000 0.826 63 L CB -0.170 41.876 42.059 -0.021 0.000 0.941 63 L HN 0.482 nan 8.230 nan 0.000 0.451 64 G N -0.688 108.114 108.800 0.003 0.000 2.493 64 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.206 64 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.206 64 G C 0.394 175.298 174.900 0.007 0.000 1.109 64 G CA -0.117 44.990 45.100 0.012 0.000 0.689 64 G HN 0.296 nan 8.290 nan 0.000 0.516 65 K N 1.203 121.603 120.400 0.000 0.000 2.339 65 K HA 0.372 4.692 4.320 -0.001 0.000 0.260 65 K C 0.226 176.824 176.600 -0.003 0.000 0.989 65 K CA 0.321 56.609 56.287 0.001 0.000 0.888 65 K CB 0.370 32.871 32.500 0.002 0.000 0.983 65 K HN 0.251 nan 8.250 nan 0.000 0.515 66 K N 2.326 122.728 120.400 0.003 0.000 2.297 66 K HA 0.164 4.484 4.320 -0.001 0.000 0.286 66 K C -2.129 174.446 176.600 -0.043 0.000 1.053 66 K CA -1.737 54.553 56.287 0.004 0.000 0.940 66 K CB 0.504 33.019 32.500 0.024 0.000 1.019 66 K HN 0.426 nan 8.250 nan 0.000 0.475 67 P HA -0.018 nan 4.420 nan 0.000 0.269 67 P C -0.246 176.908 177.300 -0.243 0.000 1.217 67 P CA 0.023 62.949 63.100 -0.290 0.000 0.783 67 P CB 0.714 31.996 31.700 -0.696 0.000 0.898 68 K N -0.154 120.095 120.400 -0.252 0.000 2.355 68 K HA 0.151 4.470 4.320 -0.001 0.000 0.198 68 K C -0.163 176.328 176.600 -0.182 0.000 1.039 68 K CA 0.157 56.355 56.287 -0.148 0.000 1.075 68 K CB 0.490 32.943 32.500 -0.079 0.000 0.870 68 K HN 0.459 nan 8.250 nan 0.000 0.540 69 D N -1.292 118.886 120.400 -0.370 0.000 2.648 69 D HA 0.264 4.903 4.640 -0.001 0.000 0.244 69 D C -1.616 174.312 176.300 -0.620 0.000 1.244 69 D CA -0.469 53.348 54.000 -0.304 0.000 0.772 69 D CB 1.349 42.038 40.800 -0.185 0.000 1.379 69 D HN -0.199 nan 8.370 nan 0.000 0.428 70 F N 1.101 120.977 119.950 -0.123 0.000 2.577 70 F HA 0.305 4.831 4.527 -0.001 0.000 0.344 70 F C -0.485 175.228 175.800 -0.145 0.000 1.145 70 F CA -0.794 57.127 58.000 -0.131 0.000 0.996 70 F CB 1.422 40.336 39.000 -0.143 0.000 1.248 70 F HN -0.127 nan 8.300 nan 0.000 0.447 71 D N 2.453 122.846 120.400 -0.011 0.000 2.193 71 D HA 0.513 5.152 4.640 -0.001 0.000 0.244 71 D C -0.614 175.670 176.300 -0.027 0.000 1.064 71 D CA -0.559 53.406 54.000 -0.059 0.000 0.845 71 D CB 2.220 42.967 40.800 -0.088 0.000 1.148 71 D HN 0.316 nan 8.370 nan 0.000 0.464 72 V N 0.097 119.983 119.914 -0.046 0.000 2.667 72 V HA 0.837 4.956 4.120 -0.001 0.000 0.308 72 V C -0.406 175.662 176.094 -0.044 0.000 1.048 72 V CA -0.385 61.910 62.300 -0.009 0.000 0.928 72 V CB 1.899 33.715 31.823 -0.011 0.000 1.004 72 V HN 0.562 nan 8.190 nan 0.000 0.444 73 T N 3.218 117.778 114.554 0.011 0.000 2.885 73 T HA 0.711 5.061 4.350 -0.001 0.000 0.285 73 T C -0.481 174.076 174.700 -0.239 0.000 1.019 73 T CA 0.178 62.215 62.100 -0.104 0.000 1.010 73 T CB 1.597 70.487 68.868 0.037 0.000 1.022 73 T HN 1.320 nan 8.240 nan 0.000 0.466 74 T N 1.488 115.709 114.554 -0.554 0.000 2.841 74 T HA 0.437 4.786 4.350 -0.001 0.000 0.296 74 T C 0.106 174.276 174.700 -0.883 0.000 1.166 74 T CA -0.729 61.031 62.100 -0.566 0.000 1.007 74 T CB 1.064 69.776 68.868 -0.260 0.000 1.253 74 T HN 0.783 nan 8.240 nan 0.000 0.511 75 N N 1.115 119.571 118.700 -0.405 0.000 2.320 75 N HA 0.396 5.135 4.740 -0.001 0.000 0.237 75 N C 0.215 175.602 175.510 -0.204 0.000 1.129 75 N CA -0.755 52.237 53.050 -0.097 0.000 0.854 75 N CB 0.615 39.321 38.487 0.365 0.000 1.083 75 N HN 0.492 nan 8.380 nan 0.000 0.504 76 A N 0.995 123.565 122.820 -0.416 0.000 2.327 76 A HA 0.351 4.671 4.320 -0.001 0.000 0.283 76 A C 0.579 177.878 177.584 -0.475 0.000 1.127 76 A CA -0.374 51.276 52.037 -0.645 0.000 0.810 76 A CB 0.398 18.834 19.000 -0.940 0.000 1.066 76 A HN 0.292 nan 8.150 nan 0.000 0.492 77 T N 4.095 118.401 114.554 -0.414 0.000 2.934 77 T HA 0.093 4.442 4.350 -0.001 0.000 0.321 77 T C -1.621 172.940 174.700 -0.232 0.000 1.080 77 T CA 0.049 61.943 62.100 -0.343 0.000 1.132 77 T CB 0.031 68.815 68.868 -0.140 0.000 1.039 77 T HN 0.502 nan 8.240 nan 0.000 0.543 78 P HA -0.127 nan 4.420 nan 0.000 0.218 78 P C 1.449 178.728 177.300 -0.035 0.000 1.146 78 P CA 0.844 63.887 63.100 -0.094 0.000 0.813 78 P CB 0.136 31.815 31.700 -0.035 0.000 0.778 79 E N 0.017 120.224 120.200 0.011 0.000 2.106 79 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 79 E C 1.834 178.441 176.600 0.010 0.000 0.984 79 E CA 1.054 57.476 56.400 0.037 0.000 0.806 79 E CB -0.151 29.593 29.700 0.073 0.000 0.750 79 E HN 0.321 nan 8.360 nan 0.000 0.458 80 Q N -0.017 119.755 119.800 -0.048 0.000 2.172 80 Q HA -0.089 4.250 4.340 -0.001 0.000 0.200 80 Q C 2.341 178.320 176.000 -0.034 0.000 0.964 80 Q CA 1.328 57.099 55.803 -0.053 0.000 0.855 80 Q CB 0.180 28.810 28.738 -0.180 0.000 0.918 80 Q HN 0.192 nan 8.270 nan 0.000 0.444 81 V N 1.090 120.950 119.914 -0.091 0.000 2.343 81 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 81 V C 2.132 178.281 176.094 0.091 0.000 1.051 81 V CA 1.786 64.071 62.300 -0.025 0.000 1.036 81 V CB -0.597 31.120 31.823 -0.176 0.000 0.654 81 V HN 0.289 nan 8.190 nan 0.000 0.451 82 R N 0.140 120.666 120.500 0.042 0.000 2.091 82 R HA -0.196 4.144 4.340 -0.001 0.000 0.238 82 R C 2.452 178.827 176.300 0.125 0.000 1.136 82 R CA 1.733 57.877 56.100 0.073 0.000 0.959 82 R CB -0.335 29.997 30.300 0.053 0.000 0.856 82 R HN 0.464 nan 8.270 nan 0.000 0.437 83 K N 0.558 121.027 120.400 0.116 0.000 2.001 83 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 83 K C 1.907 178.586 176.600 0.133 0.000 1.048 83 K CA 0.851 57.204 56.287 0.110 0.000 0.932 83 K CB -0.105 32.450 32.500 0.092 0.000 0.715 83 K HN -0.011 nan 8.250 nan 0.000 0.437 84 L N 0.271 121.606 121.223 0.187 0.000 2.450 84 L HA -0.045 4.295 4.340 -0.001 0.000 0.224 84 L C 0.420 177.255 176.870 -0.058 0.000 1.149 84 L CA 1.548 56.449 54.840 0.102 0.000 0.816 84 L CB 0.032 42.192 42.059 0.169 0.000 0.932 84 L HN 0.100 nan 8.230 nan 0.000 0.449 85 F N -1.312 118.659 119.950 0.034 0.000 2.814 85 F HA 0.247 4.774 4.527 -0.000 0.000 0.326 85 F C 1.769 177.587 175.800 0.030 0.000 1.159 85 F CA -0.384 57.636 58.000 0.034 0.000 1.234 85 F CB -0.181 38.840 39.000 0.035 0.000 1.016 85 F HN -0.009 nan 8.300 nan 0.000 0.510 86 R N 0.176 120.762 120.500 0.143 0.000 2.083 86 R HA -0.181 4.159 4.340 -0.001 0.000 0.237 86 R C 1.060 177.404 176.300 0.072 0.000 1.137 86 R CA 2.245 58.402 56.100 0.096 0.000 0.951 86 R CB -0.988 29.349 30.300 0.062 0.000 0.851 86 R HN 0.318 nan 8.270 nan 0.000 0.434 87 N N -0.015 118.709 118.700 0.041 0.000 2.519 87 N HA -0.054 4.685 4.740 -0.001 0.000 0.186 87 N C 0.044 175.575 175.510 0.036 0.000 1.062 87 N CA 0.406 53.467 53.050 0.019 0.000 0.910 87 N CB -0.028 38.450 38.487 -0.016 0.000 0.958 87 N HN 0.225 nan 8.380 nan 0.000 0.445 88 C N 0.572 119.924 119.300 0.087 0.000 2.325 88 C HA 0.297 4.756 4.460 -0.001 0.000 0.370 88 C C 0.857 175.913 174.990 0.109 0.000 1.217 88 C CA -0.913 58.175 59.018 0.117 0.000 2.254 88 C CB 0.935 28.826 27.740 0.251 0.000 2.282 88 C HN 0.409 nan 8.230 nan 0.000 0.564 89 R N 2.254 122.821 120.500 0.110 0.000 3.657 89 R HA 0.328 4.668 4.340 -0.001 0.000 0.220 89 R C -0.644 175.728 176.300 0.120 0.000 1.548 89 R CA 0.000 56.160 56.100 0.100 0.000 1.465 89 R CB -0.622 29.731 30.300 0.087 0.000 1.330 89 R HN 0.709 nan 8.270 nan 0.000 0.707 90 L N -0.457 120.830 121.223 0.107 0.000 2.268 90 L HA 0.441 4.780 4.340 -0.001 0.000 0.289 90 L C -0.346 176.569 176.870 0.074 0.000 1.064 90 L CA -1.010 53.884 54.840 0.090 0.000 0.824 90 L CB 1.100 43.205 42.059 0.076 0.000 1.202 90 L HN -0.032 nan 8.230 nan 0.000 0.433 91 V N 3.698 123.664 119.914 0.087 0.000 2.572 91 V HA 0.385 4.504 4.120 -0.001 0.000 0.291 91 V C 1.370 177.479 176.094 0.025 0.000 1.039 91 V CA 0.154 62.491 62.300 0.061 0.000 1.055 91 V CB 0.679 32.545 31.823 0.072 0.000 0.969 91 V HN 0.941 nan 8.190 nan 0.000 0.482 92 G N 3.976 112.774 108.800 -0.002 0.000 2.588 92 G HA2 0.651 4.610 3.960 -0.001 0.000 0.281 92 G HA3 0.651 4.610 3.960 -0.001 0.000 0.281 92 G C -0.281 174.594 174.900 -0.042 0.000 1.236 92 G CA -0.642 44.452 45.100 -0.009 0.000 0.969 92 G HN 0.900 nan 8.290 nan 0.000 0.504 93 R N -2.132 118.360 120.500 -0.013 0.000 4.093 93 R HA -0.125 4.214 4.340 -0.001 0.000 0.398 93 R C -0.043 176.252 176.300 -0.009 0.000 0.243 93 R CA 0.019 56.115 56.100 -0.007 0.000 1.273 93 R CB -0.492 29.793 30.300 -0.025 0.000 1.180 93 R HN 1.042 nan 8.270 nan 0.000 0.470 94 R N 0.004 120.521 120.500 0.029 0.000 1.449 94 R HA -0.129 4.211 4.340 -0.001 0.000 0.412 94 R C -0.717 175.645 176.300 0.104 0.000 1.264 94 R CA 0.489 56.619 56.100 0.050 0.000 0.878 94 R CB -0.539 29.754 30.300 -0.011 0.000 2.861 94 R HN 0.450 nan 8.270 nan 0.000 0.500 95 F N 5.393 125.353 119.950 0.018 0.000 2.602 95 F HA 0.108 4.634 4.527 -0.001 0.000 0.367 95 F C 1.435 177.264 175.800 0.048 0.000 1.126 95 F CA 1.405 59.425 58.000 0.034 0.000 1.321 95 F CB 0.457 39.477 39.000 0.032 0.000 1.094 95 F HN 0.762 nan 8.300 nan 0.000 0.594 96 R N 1.834 121.840 120.500 -0.824 0.000 3.988 96 R HA -0.322 4.017 4.340 -0.001 0.000 0.345 96 R C -0.185 175.973 176.300 -0.237 0.000 0.241 96 R CA 0.767 56.501 56.100 -0.610 0.000 1.136 96 R CB -1.622 28.331 30.300 -0.580 0.000 1.014 96 R HN 0.731 nan 8.270 nan 0.000 0.555 97 L N 1.904 123.036 121.223 -0.151 0.000 3.595 97 L HA -0.171 4.168 4.340 -0.001 0.000 0.425 97 L C 0.250 177.117 176.870 -0.005 0.000 1.139 97 L CA 0.757 55.568 54.840 -0.049 0.000 0.733 97 L CB -0.047 42.033 42.059 0.036 0.000 1.061 97 L HN 0.622 nan 8.230 nan 0.000 0.766 98 A N 5.603 128.413 122.820 -0.018 0.000 2.374 98 A HA 0.651 4.970 4.320 -0.001 0.000 0.317 98 A C -0.930 176.677 177.584 0.039 0.000 1.094 98 A CA -0.541 51.496 52.037 0.001 0.000 0.765 98 A CB 1.057 19.986 19.000 -0.119 0.000 1.268 98 A HN 0.793 nan 8.150 nan 0.000 0.438 99 H N 0.402 119.410 119.070 -0.104 0.000 2.495 99 H HA 0.592 5.147 4.556 -0.001 0.000 0.348 99 H C -1.377 173.911 175.328 -0.066 0.000 1.113 99 H CA -0.496 55.503 56.048 -0.081 0.000 1.195 99 H CB 2.091 31.827 29.762 -0.045 0.000 1.521 99 H HN 0.394 nan 8.280 nan 0.000 0.509 100 V N 5.055 124.947 119.914 -0.036 0.000 2.709 100 V HA 0.243 4.362 4.120 -0.001 0.000 0.308 100 V C -0.123 176.013 176.094 0.070 0.000 1.062 100 V CA -0.689 61.635 62.300 0.039 0.000 0.901 100 V CB 2.334 34.179 31.823 0.036 0.000 1.003 100 V HN 0.692 nan 8.190 nan 0.000 0.425 101 M N 4.012 123.734 119.600 0.205 0.000 2.578 101 M HA 0.600 5.079 4.480 -0.001 0.000 0.321 101 M C -1.288 175.367 176.300 0.590 0.000 1.182 101 M CA 0.058 55.507 55.300 0.247 0.000 0.965 101 M CB 2.050 34.748 32.600 0.162 0.000 1.694 101 M HN 0.565 nan 8.290 nan 0.000 0.461 102 F N 0.947 120.905 119.950 0.013 0.000 1.996 102 F HA 0.567 5.093 4.527 -0.001 0.000 0.222 102 F C 1.418 177.223 175.800 0.008 0.000 1.203 102 F CA 0.641 58.645 58.000 0.007 0.000 1.296 102 F CB -0.638 38.359 39.000 -0.005 0.000 1.782 102 F HN 0.685 nan 8.300 nan 0.000 0.334 103 G N -0.233 108.723 108.800 0.260 0.000 2.487 103 G HA2 0.262 4.221 3.960 -0.001 0.000 0.212 103 G HA3 0.262 4.221 3.960 -0.001 0.000 0.212 103 G C -1.795 173.160 174.900 0.092 0.000 1.988 103 G CA 0.091 45.269 45.100 0.130 0.000 0.724 103 G HN 0.182 nan 8.290 nan 0.000 0.755 104 P HA 0.348 nan 4.420 nan 0.000 0.259 104 P C -0.651 176.665 177.300 0.027 0.000 1.530 104 P CA 0.182 63.308 63.100 0.044 0.000 1.022 104 P CB 0.877 32.599 31.700 0.036 0.000 1.514 105 E N 1.087 121.301 120.200 0.022 0.000 2.234 105 E HA 0.448 4.797 4.350 -0.001 0.000 0.266 105 E C -1.164 175.363 176.600 -0.122 0.000 0.877 105 E CA -0.840 55.519 56.400 -0.068 0.000 0.758 105 E CB 1.228 30.843 29.700 -0.141 0.000 1.170 105 E HN -0.124 nan 8.360 nan 0.000 0.415 106 I N 3.269 123.758 120.570 -0.134 0.000 2.608 106 I HA 0.412 4.582 4.170 -0.001 0.000 0.295 106 I C -0.827 175.150 176.117 -0.233 0.000 1.049 106 I CA -0.887 60.323 61.300 -0.151 0.000 1.063 106 I CB 1.456 39.423 38.000 -0.054 0.000 1.248 106 I HN 0.361 nan 8.210 nan 0.000 0.424 107 I N 3.502 123.897 120.570 -0.292 0.000 2.410 107 I HA 0.325 4.495 4.170 -0.001 0.000 0.286 107 I C 0.065 175.980 176.117 -0.337 0.000 1.009 107 I CA -0.749 60.379 61.300 -0.288 0.000 1.111 107 I CB 1.339 39.153 38.000 -0.309 0.000 1.262 107 I HN 0.700 nan 8.210 nan 0.000 0.443 108 E N 4.936 124.933 120.200 -0.338 0.000 2.257 108 E HA 0.343 4.692 4.350 -0.001 0.000 0.278 108 E C -0.902 175.552 176.600 -0.244 0.000 1.049 108 E CA -0.110 56.058 56.400 -0.386 0.000 0.876 108 E CB 1.043 30.573 29.700 -0.284 0.000 1.035 108 E HN 0.324 nan 8.360 nan 0.000 0.419 109 V N 4.255 124.026 119.914 -0.238 0.000 2.315 109 V HA 0.383 4.502 4.120 -0.001 0.000 0.265 109 V C -0.161 175.814 176.094 -0.197 0.000 1.019 109 V CA -0.566 61.602 62.300 -0.220 0.000 0.824 109 V CB 0.872 32.511 31.823 -0.306 0.000 1.072 109 V HN 0.700 nan 8.190 nan 0.000 0.448 110 A N 2.843 125.563 122.820 -0.167 0.000 2.303 110 A HA 0.797 5.116 4.320 -0.001 0.000 0.317 110 A C 0.520 177.974 177.584 -0.217 0.000 1.149 110 A CA -0.330 51.610 52.037 -0.161 0.000 0.822 110 A CB 0.727 19.666 19.000 -0.101 0.000 1.131 110 A HN 0.560 nan 8.150 nan 0.000 0.493 111 T N 1.729 116.147 114.554 -0.227 0.000 2.860 111 T HA 0.363 4.712 4.350 -0.001 0.000 0.299 111 T C 0.199 174.821 174.700 -0.129 0.000 1.045 111 T CA 0.316 62.255 62.100 -0.269 0.000 1.071 111 T CB -0.006 68.716 68.868 -0.244 0.000 0.985 111 T HN 0.337 nan 8.240 nan 0.000 0.537 112 F N 1.428 121.383 119.950 0.009 0.000 2.532 112 F HA 0.280 4.806 4.527 -0.001 0.000 0.323 112 F C 1.571 177.447 175.800 0.127 0.000 1.234 112 F CA -0.471 57.572 58.000 0.072 0.000 1.323 112 F CB 0.596 39.635 39.000 0.065 0.000 1.183 112 F HN 0.413 nan 8.300 nan 0.000 0.589 113 R N 0.466 121.177 120.500 0.353 0.000 2.888 113 R HA 0.859 5.199 4.340 -0.001 0.000 0.266 113 R C -0.625 175.794 176.300 0.198 0.000 1.020 113 R CA -1.150 55.111 56.100 0.268 0.000 0.963 113 R CB 1.576 31.985 30.300 0.181 0.000 1.197 113 R HN 0.722 nan 8.270 nan 0.000 0.481 139 I N 2.543 122.969 120.570 -0.241 0.000 2.133 139 I HA -0.049 4.120 4.170 -0.001 0.000 0.238 139 I C 0.495 176.565 176.117 -0.078 0.000 1.074 139 I CA 1.507 62.662 61.300 -0.243 0.000 1.342 139 I CB -0.246 37.489 38.000 -0.442 0.000 1.053 139 I HN 0.072 nan 8.210 nan 0.000 0.404 140 F N 0.029 120.046 119.950 0.112 0.000 2.538 140 F HA 0.805 5.331 4.527 -0.001 0.000 0.325 140 F C 0.169 176.031 175.800 0.104 0.000 1.066 140 F CA -0.807 57.261 58.000 0.113 0.000 0.946 140 F CB 1.418 40.489 39.000 0.119 0.000 1.199 140 F HN -0.030 nan 8.300 nan 0.000 0.473 141 G N 0.369 109.382 108.800 0.355 0.000 2.588 141 G HA2 0.367 4.327 3.960 -0.001 0.000 0.281 141 G HA3 0.367 4.327 3.960 -0.001 0.000 0.281 141 G C -1.552 173.389 174.900 0.069 0.000 1.223 141 G CA -0.997 44.223 45.100 0.200 0.000 0.871 141 G HN 0.708 nan 8.290 nan 0.000 0.492 142 S N 0.575 116.247 115.700 -0.046 0.000 2.563 142 S HA 0.060 4.529 4.470 -0.001 0.000 0.284 142 S C 1.820 176.118 174.600 -0.504 0.000 1.331 142 S CA -0.298 57.771 58.200 -0.219 0.000 1.047 142 S CB 0.918 64.031 63.200 -0.144 0.000 0.859 142 S HN 0.581 nan 8.310 nan 0.000 0.514 143 I N 1.974 122.020 120.570 -0.874 0.000 2.229 143 I HA -0.264 3.905 4.170 -0.001 0.000 0.250 143 I C 2.128 177.862 176.117 -0.640 0.000 1.096 143 I CA 2.013 62.557 61.300 -1.260 0.000 1.358 143 I CB -0.448 36.961 38.000 -0.985 0.000 1.047 143 I HN 0.868 nan 8.210 nan 0.000 0.422 144 E N 0.417 120.431 120.200 -0.309 0.000 2.072 144 E HA -0.224 4.125 4.350 -0.001 0.000 0.190 144 E C 2.007 178.516 176.600 -0.151 0.000 0.982 144 E CA 0.839 57.145 56.400 -0.157 0.000 0.803 144 E CB -0.058 29.397 29.700 -0.409 0.000 0.755 144 E HN 0.541 nan 8.360 nan 0.000 0.453 145 E N 0.458 120.560 120.200 -0.163 0.000 2.130 145 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 145 E C 1.684 178.263 176.600 -0.035 0.000 0.998 145 E CA 1.552 57.902 56.400 -0.083 0.000 0.806 145 E CB -0.085 29.586 29.700 -0.049 0.000 0.738 145 E HN 0.265 nan 8.360 nan 0.000 0.459 146 D N -0.096 120.269 120.400 -0.059 0.000 2.117 146 D HA -0.076 4.563 4.640 -0.001 0.000 0.198 146 D C 1.783 178.149 176.300 0.111 0.000 0.982 146 D CA 1.225 55.270 54.000 0.075 0.000 0.828 146 D CB -0.009 40.910 40.800 0.198 0.000 0.967 146 D HN 0.141 nan 8.370 nan 0.000 0.464 147 A N -0.088 122.769 122.820 0.061 0.000 2.178 147 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 147 A C 1.896 179.540 177.584 0.101 0.000 1.157 147 A CA 1.040 53.171 52.037 0.156 0.000 0.689 147 A CB -0.338 18.723 19.000 0.101 0.000 0.787 147 A HN 0.233 nan 8.150 nan 0.000 0.465 148 Q N -0.495 119.336 119.800 0.052 0.000 2.354 148 Q HA 0.022 4.361 4.340 -0.001 0.000 0.203 148 Q C 1.440 177.444 176.000 0.006 0.000 0.933 148 Q CA 0.548 56.361 55.803 0.017 0.000 0.901 148 Q CB -0.085 28.651 28.738 -0.004 0.000 1.007 148 Q HN 0.673 nan 8.270 nan 0.000 0.495 149 R N 0.540 121.057 120.500 0.027 0.000 2.317 149 R HA 0.189 4.528 4.340 -0.001 0.000 0.208 149 R C 0.470 176.773 176.300 0.005 0.000 0.914 149 R CA -0.064 56.045 56.100 0.014 0.000 1.060 149 R CB 0.369 30.692 30.300 0.039 0.000 1.015 149 R HN 0.062 nan 8.270 nan 0.000 0.498 150 R N 1.795 122.305 120.500 0.017 0.000 2.438 150 R HA 0.036 4.375 4.340 -0.001 0.000 0.287 150 R C 0.296 176.558 176.300 -0.063 0.000 1.077 150 R CA -0.233 55.869 56.100 0.004 0.000 1.034 150 R CB 0.778 31.095 30.300 0.029 0.000 0.993 150 R HN 0.015 nan 8.270 nan 0.000 0.459 151 D N 2.256 122.605 120.400 -0.085 0.000 2.097 151 D HA -0.107 4.532 4.640 -0.001 0.000 0.195 151 D C 0.374 176.301 176.300 -0.622 0.000 0.989 151 D CA 1.656 55.454 54.000 -0.336 0.000 0.827 151 D CB 0.045 40.690 40.800 -0.258 0.000 0.966 151 D HN 0.294 nan 8.370 nan 0.000 0.456 152 F N -0.419 119.461 119.950 -0.117 0.000 2.598 152 F HA 0.215 4.741 4.527 -0.001 0.000 0.327 152 F C 1.896 177.621 175.800 -0.126 0.000 1.057 152 F CA -0.951 56.969 58.000 -0.133 0.000 0.957 152 F CB 1.091 39.968 39.000 -0.205 0.000 1.278 152 F HN -0.279 nan 8.300 nan 0.000 0.484 153 T N -0.737 113.880 114.554 0.104 0.000 2.569 153 T HA -0.239 4.110 4.350 -0.001 0.000 0.263 153 T C 1.946 176.645 174.700 -0.001 0.000 1.074 153 T CA 1.830 63.953 62.100 0.039 0.000 1.176 153 T CB -0.788 68.103 68.868 0.040 0.000 0.863 153 T HN 0.665 nan 8.240 nan 0.000 0.410 154 I N 1.155 121.705 120.570 -0.034 0.000 2.236 154 I HA -0.231 3.938 4.170 -0.001 0.000 0.249 154 I C 1.515 177.558 176.117 -0.123 0.000 1.102 154 I CA 2.164 63.414 61.300 -0.083 0.000 1.365 154 I CB -1.058 36.870 38.000 -0.121 0.000 1.051 154 I HN 0.274 nan 8.210 nan 0.000 0.420 155 N N 0.561 119.164 118.700 -0.163 0.000 2.421 155 N HA 0.018 4.757 4.740 -0.001 0.000 0.201 155 N C 0.619 176.053 175.510 -0.126 0.000 1.198 155 N CA 0.081 53.022 53.050 -0.182 0.000 0.838 155 N CB 0.246 38.585 38.487 -0.247 0.000 1.011 155 N HN 0.257 nan 8.380 nan 0.000 0.463 156 S N 0.459 116.110 115.700 -0.083 0.000 3.021 156 S HA 0.287 4.757 4.470 -0.001 0.000 0.252 156 S C -0.155 174.453 174.600 0.013 0.000 0.996 156 S CA -0.448 57.722 58.200 -0.049 0.000 1.084 156 S CB 0.136 63.363 63.200 0.045 0.000 1.021 156 S HN 0.151 nan 8.310 nan 0.000 0.566 157 L N 2.142 123.337 121.223 -0.046 0.000 2.397 157 L HA 0.447 4.787 4.340 -0.001 0.000 0.271 157 L C -0.848 176.004 176.870 -0.030 0.000 1.148 157 L CA -0.330 54.518 54.840 0.013 0.000 0.825 157 L CB 0.460 42.512 42.059 -0.010 0.000 1.117 157 L HN 0.271 nan 8.230 nan 0.000 0.456 158 Y N 1.767 122.021 120.300 -0.076 0.000 2.364 158 Y HA 0.398 4.947 4.550 -0.001 0.000 0.340 158 Y C -0.592 175.497 175.900 0.314 0.000 0.975 158 Y CA -0.586 57.534 58.100 0.034 0.000 1.089 158 Y CB 1.525 39.797 38.460 -0.313 0.000 1.192 158 Y HN 0.322 nan 8.280 nan 0.000 0.454 159 Y N 1.484 122.073 120.300 0.483 0.000 2.409 159 Y HA 0.640 5.189 4.550 -0.001 0.000 0.343 159 Y C -0.630 175.466 175.900 0.326 0.000 0.973 159 Y CA -0.556 57.780 58.100 0.393 0.000 1.064 159 Y CB 1.752 40.288 38.460 0.125 0.000 1.207 159 Y HN 0.549 nan 8.280 nan 0.000 0.452 160 S N 4.145 119.550 115.700 -0.491 0.000 2.502 160 S HA 0.369 4.839 4.470 -0.001 0.000 0.304 160 S C 0.365 174.496 174.600 -0.782 0.000 1.097 160 S CA -0.551 57.166 58.200 -0.806 0.000 1.045 160 S CB 1.047 63.340 63.200 -1.512 0.000 1.019 160 S HN 0.774 nan 8.310 nan 0.000 0.481 161 V N 3.181 122.865 119.914 -0.383 0.000 3.306 161 V HA 0.228 4.347 4.120 -0.001 0.000 0.264 161 V C 2.079 177.897 176.094 -0.460 0.000 1.149 161 V CA 1.256 63.314 62.300 -0.403 0.000 1.143 161 V CB -1.201 30.581 31.823 -0.068 0.000 0.767 161 V HN 0.809 nan 8.190 nan 0.000 0.476 162 A N 1.783 124.401 122.820 -0.336 0.000 2.067 162 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 162 A C 1.833 179.395 177.584 -0.036 0.000 1.158 162 A CA 1.687 53.612 52.037 -0.187 0.000 0.661 162 A CB -0.349 18.522 19.000 -0.215 0.000 0.801 162 A HN 0.783 nan 8.150 nan 0.000 0.452 163 D N -4.710 115.656 120.400 -0.058 0.000 2.490 163 D HA 0.091 4.731 4.640 -0.001 0.000 0.246 163 D C 0.201 176.749 176.300 0.413 0.000 1.196 163 D CA -0.002 54.103 54.000 0.176 0.000 0.812 163 D CB -0.528 40.304 40.800 0.053 0.000 1.191 163 D HN 0.203 nan 8.370 nan 0.000 0.531 164 F N 1.149 120.970 119.950 -0.214 0.000 3.006 164 F HA -0.222 4.304 4.527 -0.002 0.000 0.289 164 F C 0.572 176.333 175.800 -0.065 0.000 0.772 164 F CA 0.876 58.773 58.000 -0.172 0.000 1.162 164 F CB -2.840 36.169 39.000 0.014 0.000 1.382 164 F HN 0.154 nan 8.300 nan 0.000 0.406 165 T N -2.055 112.527 114.554 0.047 0.000 2.882 165 T HA 0.661 5.010 4.350 -0.001 0.000 0.287 165 T C -0.238 174.558 174.700 0.160 0.000 0.992 165 T CA -0.304 61.898 62.100 0.169 0.000 1.076 165 T CB 2.272 71.249 68.868 0.180 0.000 0.961 165 T HN 0.497 nan 8.240 nan 0.000 0.490 166 V N 4.248 124.315 119.914 0.255 0.000 2.398 166 V HA 0.574 4.694 4.120 -0.001 0.000 0.286 166 V C -0.394 175.768 176.094 0.114 0.000 1.026 166 V CA -1.011 61.411 62.300 0.203 0.000 0.868 166 V CB 0.943 32.842 31.823 0.127 0.000 0.982 166 V HN 0.895 nan 8.190 nan 0.000 0.443 167 R N 4.445 124.939 120.500 -0.009 0.000 2.357 167 R HA 0.416 4.755 4.340 -0.001 0.000 0.296 167 R C -0.800 175.327 176.300 -0.288 0.000 1.052 167 R CA -0.363 55.569 56.100 -0.280 0.000 0.988 167 R CB 0.940 30.783 30.300 -0.762 0.000 1.025 167 R HN 0.826 nan 8.270 nan 0.000 0.469 168 D N 2.355 122.624 120.400 -0.218 0.000 2.420 168 D HA 0.137 4.777 4.640 -0.001 0.000 0.255 168 D C -0.659 175.673 176.300 0.054 0.000 1.185 168 D CA -0.447 53.505 54.000 -0.079 0.000 0.904 168 D CB 0.344 41.155 40.800 0.018 0.000 1.102 168 D HN 0.301 nan 8.370 nan 0.000 0.534 169 Y N 2.088 122.354 120.300 -0.057 0.000 2.625 169 Y HA 0.326 4.875 4.550 -0.001 0.000 0.285 169 Y C 0.302 176.176 175.900 -0.043 0.000 1.168 169 Y CA -0.477 57.575 58.100 -0.079 0.000 1.250 169 Y CB -0.106 38.265 38.460 -0.148 0.000 1.130 169 Y HN 0.106 nan 8.280 nan 0.000 0.526 170 V N -2.959 117.024 119.914 0.116 0.000 3.096 170 V HA 0.472 4.592 4.120 -0.001 0.000 0.310 170 V C 1.444 177.569 176.094 0.051 0.000 1.438 170 V CA -0.621 61.720 62.300 0.068 0.000 1.042 170 V CB 0.874 32.730 31.823 0.054 0.000 1.069 170 V HN 0.091 nan 8.190 nan 0.000 0.470 171 G N -0.274 108.549 108.800 0.038 0.000 2.507 171 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.221 171 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.221 171 G C 1.376 176.296 174.900 0.033 0.000 1.119 171 G CA 1.803 46.924 45.100 0.034 0.000 0.751 171 G HN 1.643 nan 8.290 nan 0.000 0.574 172 G N 1.205 110.023 108.800 0.031 0.000 3.465 172 G HA2 -0.505 3.454 3.960 -0.001 0.000 0.274 172 G HA3 -0.505 3.454 3.960 -0.001 0.000 0.274 172 G C 1.660 176.571 174.900 0.018 0.000 0.930 172 G CA 1.842 46.954 45.100 0.021 0.000 0.808 172 G HN 0.254 nan 8.290 nan 0.000 1.233 173 M N 0.524 120.139 119.600 0.026 0.000 2.089 173 M HA -0.114 4.366 4.480 -0.001 0.000 0.257 173 M C 2.413 178.731 176.300 0.029 0.000 1.071 173 M CA 2.273 57.592 55.300 0.031 0.000 1.096 173 M CB -1.155 31.473 32.600 0.047 0.000 1.330 173 M HN 0.569 nan 8.290 nan 0.000 0.403 174 K N 0.076 120.495 120.400 0.031 0.000 2.057 174 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 174 K C 1.452 178.066 176.600 0.024 0.000 1.049 174 K CA 1.509 57.813 56.287 0.029 0.000 0.931 174 K CB -0.086 32.432 32.500 0.030 0.000 0.714 174 K HN 0.270 nan 8.250 nan 0.000 0.440 175 D N 1.114 121.527 120.400 0.022 0.000 2.144 175 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 175 D C 1.920 178.225 176.300 0.008 0.000 0.984 175 D CA 0.548 54.559 54.000 0.019 0.000 0.834 175 D CB -0.140 40.673 40.800 0.022 0.000 0.955 175 D HN 0.108 nan 8.370 nan 0.000 0.465 176 L N 1.750 122.974 121.223 0.002 0.000 1.989 176 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 176 L C 2.190 179.062 176.870 0.002 0.000 1.071 176 L CA 1.813 56.648 54.840 -0.007 0.000 0.749 176 L CB -0.880 41.175 42.059 -0.007 0.000 0.890 176 L HN -0.071 nan 8.230 nan 0.000 0.431 177 K N -0.822 119.586 120.400 0.013 0.000 2.009 177 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 177 K C 1.706 178.316 176.600 0.015 0.000 1.049 177 K CA 1.952 58.250 56.287 0.018 0.000 0.929 177 K CB -0.192 32.324 32.500 0.025 0.000 0.714 177 K HN 0.343 nan 8.250 nan 0.000 0.440 178 D N -0.632 119.778 120.400 0.016 0.000 2.264 178 D HA -0.033 4.606 4.640 -0.001 0.000 0.208 178 D C 0.603 176.912 176.300 0.014 0.000 0.966 178 D CA 1.315 55.325 54.000 0.017 0.000 0.864 178 D CB 0.019 40.832 40.800 0.021 0.000 0.933 178 D HN 0.571 nan 8.370 nan 0.000 0.499 179 G N 0.222 109.027 108.800 0.008 0.000 2.452 179 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.275 179 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.275 179 G C -0.267 174.638 174.900 0.008 0.000 1.131 179 G CA 0.056 45.158 45.100 0.003 0.000 1.031 179 G HN 0.223 nan 8.290 nan 0.000 0.511 180 V N 0.997 120.916 119.914 0.008 0.000 2.569 180 V HA 0.551 4.670 4.120 -0.001 0.000 0.301 180 V C 0.005 176.115 176.094 0.027 0.000 1.044 180 V CA -1.072 61.242 62.300 0.025 0.000 0.874 180 V CB 1.772 33.617 31.823 0.037 0.000 1.002 180 V HN 0.326 nan 8.190 nan 0.000 0.424 181 I N 5.227 125.821 120.570 0.040 0.000 2.322 181 I HA 0.463 4.633 4.170 -0.001 0.000 0.292 181 I C 0.367 176.601 176.117 0.194 0.000 1.060 181 I CA 0.289 61.633 61.300 0.074 0.000 1.309 181 I CB 0.568 38.577 38.000 0.016 0.000 1.415 181 I HN 0.534 nan 8.210 nan 0.000 0.492 182 R N 6.987 127.628 120.500 0.235 0.000 2.502 182 R HA 0.487 4.826 4.340 -0.001 0.000 0.300 182 R C -1.125 175.260 176.300 0.142 0.000 0.984 182 R CA -0.762 55.444 56.100 0.177 0.000 0.882 182 R CB 1.322 31.681 30.300 0.098 0.000 1.180 182 R HN 0.606 nan 8.270 nan 0.000 0.444 183 L N 4.114 125.364 121.223 0.045 0.000 2.473 183 L HA 0.047 4.386 4.340 -0.001 0.000 0.268 183 L C 0.903 177.680 176.870 -0.155 0.000 1.215 183 L CA -0.027 54.677 54.840 -0.227 0.000 0.823 183 L CB 0.665 42.565 42.059 -0.264 0.000 1.099 183 L HN 0.782 nan 8.230 nan 0.000 0.483 184 I N 1.426 121.861 120.570 -0.225 0.000 2.201 184 I HA 0.030 4.200 4.170 -0.001 0.000 0.233 184 I C 1.542 177.609 176.117 -0.082 0.000 1.067 184 I CA 1.682 62.909 61.300 -0.123 0.000 1.354 184 I CB -0.420 37.507 38.000 -0.120 0.000 1.108 184 I HN 0.774 nan 8.210 nan 0.000 0.411 185 G N -0.881 107.861 108.800 -0.097 0.000 3.311 185 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.169 185 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.169 185 G C -0.249 174.627 174.900 -0.039 0.000 1.852 185 G CA -0.034 45.030 45.100 -0.059 0.000 1.010 185 G HN 0.310 nan 8.290 nan 0.000 0.530 186 N N 1.113 119.797 118.700 -0.027 0.000 2.437 186 N HA 0.336 5.075 4.740 -0.001 0.000 0.243 186 N C -1.548 173.975 175.510 0.021 0.000 1.041 186 N CA -1.801 51.252 53.050 0.006 0.000 0.940 186 N CB 1.785 40.281 38.487 0.015 0.000 1.133 186 N HN -0.133 nan 8.380 nan 0.000 0.506 187 P HA -0.262 nan 4.420 nan 0.000 0.214 187 P C 0.973 178.477 177.300 0.340 0.000 1.164 187 P CA 1.449 64.682 63.100 0.222 0.000 0.942 187 P CB 0.155 32.075 31.700 0.366 0.000 0.791 188 E N -0.916 119.432 120.200 0.246 0.000 2.132 188 E HA -0.258 4.091 4.350 -0.001 0.000 0.218 188 E C 1.793 178.489 176.600 0.160 0.000 1.058 188 E CA 3.030 59.541 56.400 0.185 0.000 0.882 188 E CB -1.140 28.615 29.700 0.091 0.000 0.774 188 E HN 0.197 nan 8.360 nan 0.000 0.467 189 T N 0.594 115.203 114.554 0.091 0.000 2.777 189 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 189 T C 1.803 176.526 174.700 0.038 0.000 1.040 189 T CA 1.194 63.325 62.100 0.052 0.000 1.141 189 T CB -0.158 68.722 68.868 0.021 0.000 0.868 189 T HN 0.090 nan 8.240 nan 0.000 0.444 190 R N 0.600 121.096 120.500 -0.006 0.000 2.062 190 R HA 0.021 4.361 4.340 -0.001 0.000 0.231 190 R C 2.255 178.506 176.300 -0.081 0.000 1.136 190 R CA 1.296 57.335 56.100 -0.102 0.000 0.948 190 R CB -1.211 28.939 30.300 -0.250 0.000 0.845 190 R HN 0.484 nan 8.270 nan 0.000 0.430 191 Y N 1.081 121.380 120.300 -0.001 0.000 2.283 191 Y HA -0.210 4.339 4.550 -0.001 0.000 0.285 191 Y C 2.536 178.452 175.900 0.026 0.000 1.176 191 Y CA 1.423 59.536 58.100 0.021 0.000 1.229 191 Y CB -0.294 38.188 38.460 0.035 0.000 0.975 191 Y HN 0.066 nan 8.280 nan 0.000 0.537 192 R N -0.453 120.144 120.500 0.163 0.000 2.100 192 R HA -0.103 4.237 4.340 -0.001 0.000 0.220 192 R C 2.187 178.528 176.300 0.067 0.000 1.091 192 R CA 0.969 57.131 56.100 0.103 0.000 0.986 192 R CB -0.246 30.102 30.300 0.079 0.000 0.888 192 R HN 0.396 nan 8.270 nan 0.000 0.444 193 E N 0.747 120.973 120.200 0.044 0.000 2.085 193 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 193 E C -0.266 176.354 176.600 0.033 0.000 0.994 193 E CA 1.077 57.492 56.400 0.026 0.000 0.801 193 E CB 0.216 29.918 29.700 0.002 0.000 0.743 193 E HN 0.011 nan 8.360 nan 0.000 0.453 194 D N -1.546 118.874 120.400 0.032 0.000 2.479 194 D HA 0.164 4.803 4.640 -0.001 0.000 0.246 194 D C -2.295 174.056 176.300 0.086 0.000 1.336 194 D CA -2.120 51.911 54.000 0.052 0.000 0.967 194 D CB 1.754 42.573 40.800 0.032 0.000 1.275 194 D HN -0.188 nan 8.370 nan 0.000 0.577 195 P HA -0.071 nan 4.420 nan 0.000 0.223 195 P C 1.462 178.865 177.300 0.172 0.000 1.151 195 P CA 0.379 63.577 63.100 0.163 0.000 0.787 195 P CB 0.482 32.257 31.700 0.125 0.000 0.788 196 V N 0.041 120.036 119.914 0.134 0.000 2.626 196 V HA -0.190 3.930 4.120 -0.001 0.000 0.252 196 V C 2.296 178.484 176.094 0.157 0.000 1.067 196 V CA 1.376 63.754 62.300 0.131 0.000 1.081 196 V CB -1.152 30.734 31.823 0.105 0.000 0.686 196 V HN 0.107 nan 8.190 nan 0.000 0.468 197 R N -0.493 120.088 120.500 0.136 0.000 2.226 197 R HA -0.221 4.118 4.340 -0.001 0.000 0.246 197 R C 2.222 178.697 176.300 0.292 0.000 1.161 197 R CA 1.730 57.911 56.100 0.136 0.000 0.997 197 R CB -0.431 29.788 30.300 -0.136 0.000 0.870 197 R HN 0.478 nan 8.270 nan 0.000 0.465 198 M N 0.027 119.842 119.600 0.359 0.000 2.123 198 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 198 M C 2.107 178.567 176.300 0.267 0.000 1.069 198 M CA 1.577 57.146 55.300 0.449 0.000 1.133 198 M CB -0.063 32.740 32.600 0.339 0.000 1.356 198 M HN 0.119 nan 8.290 nan 0.000 0.415 199 L N -0.638 120.693 121.223 0.181 0.000 1.994 199 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 199 L C 2.548 179.449 176.870 0.052 0.000 1.071 199 L CA 1.386 56.281 54.840 0.092 0.000 0.745 199 L CB -0.674 41.427 42.059 0.070 0.000 0.892 199 L HN 0.239 nan 8.230 nan 0.000 0.431 200 R N 0.057 120.616 120.500 0.098 0.000 2.143 200 R HA -0.288 4.052 4.340 -0.001 0.000 0.239 200 R C 2.365 178.679 176.300 0.024 0.000 1.126 200 R CA 1.822 57.944 56.100 0.036 0.000 0.927 200 R CB -0.998 29.495 30.300 0.322 0.000 0.860 200 R HN 0.422 nan 8.270 nan 0.000 0.433 201 A N 0.531 123.539 122.820 0.313 0.000 1.940 201 A HA -0.221 4.099 4.320 -0.001 0.000 0.221 201 A C 2.370 179.947 177.584 -0.013 0.000 1.190 201 A CA 2.175 54.324 52.037 0.186 0.000 0.647 201 A CB -0.867 18.473 19.000 0.567 0.000 0.821 201 A HN 0.270 nan 8.150 nan 0.000 0.457 202 V N -0.298 119.586 119.914 -0.050 0.000 2.719 202 V HA -0.154 3.965 4.120 -0.001 0.000 0.252 202 V C 2.571 178.566 176.094 -0.165 0.000 1.065 202 V CA 2.269 64.469 62.300 -0.168 0.000 1.086 202 V CB -0.630 31.070 31.823 -0.205 0.000 0.700 202 V HN 0.750 nan 8.190 nan 0.000 0.467 203 R N -0.810 119.569 120.500 -0.202 0.000 2.062 203 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 203 R C 2.166 178.251 176.300 -0.358 0.000 1.136 203 R CA 2.266 58.186 56.100 -0.299 0.000 0.948 203 R CB -0.587 29.454 30.300 -0.431 0.000 0.845 203 R HN 0.412 nan 8.270 nan 0.000 0.430 204 F N 1.265 121.052 119.950 -0.272 0.000 2.095 204 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 204 F C 2.654 178.291 175.800 -0.271 0.000 1.104 204 F CA 1.354 59.163 58.000 -0.318 0.000 1.232 204 F CB -1.028 37.698 39.000 -0.457 0.000 0.987 204 F HN 0.227 nan 8.300 nan 0.000 0.475 205 A N 0.067 122.854 122.820 -0.055 0.000 1.940 205 A HA -0.264 4.055 4.320 -0.001 0.000 0.221 205 A C 2.395 179.922 177.584 -0.095 0.000 1.190 205 A CA 2.629 54.620 52.037 -0.076 0.000 0.647 205 A CB -1.370 17.573 19.000 -0.096 0.000 0.821 205 A HN 0.376 nan 8.150 nan 0.000 0.457 206 A N -0.718 122.025 122.820 -0.130 0.000 1.911 206 A HA 0.030 4.349 4.320 -0.001 0.000 0.212 206 A C 2.095 179.553 177.584 -0.210 0.000 1.189 206 A CA 1.611 53.578 52.037 -0.116 0.000 0.639 206 A CB -0.347 18.607 19.000 -0.077 0.000 0.839 206 A HN 0.618 nan 8.150 nan 0.000 0.449 207 K N 0.062 120.219 120.400 -0.404 0.000 1.973 207 K HA -0.032 4.287 4.320 -0.001 0.000 0.210 207 K C 0.453 176.727 176.600 -0.544 0.000 1.045 207 K CA 0.685 56.417 56.287 -0.925 0.000 0.937 207 K CB -0.572 31.416 32.500 -0.854 0.000 0.721 207 K HN 0.402 nan 8.250 nan 0.000 0.438 208 L N 0.268 121.331 121.223 -0.266 0.000 2.474 208 L HA 0.144 4.484 4.340 -0.001 0.000 0.259 208 L C 1.225 178.036 176.870 -0.099 0.000 1.232 208 L CA 0.029 54.789 54.840 -0.133 0.000 0.821 208 L CB 0.330 42.340 42.059 -0.082 0.000 1.108 208 L HN 0.348 nan 8.230 nan 0.000 0.495 209 G N 1.228 109.999 108.800 -0.049 0.000 3.949 209 G HA2 0.422 4.381 3.960 -0.001 0.000 0.295 209 G HA3 0.422 4.381 3.960 -0.001 0.000 0.295 209 G C -0.027 174.865 174.900 -0.014 0.000 1.286 209 G CA -0.348 44.739 45.100 -0.023 0.000 1.171 209 G HN 0.448 nan 8.290 nan 0.000 0.586 210 M N -0.905 118.681 119.600 -0.024 0.000 2.690 210 M HA 0.676 5.155 4.480 -0.001 0.000 0.302 210 M C -0.423 175.877 176.300 -0.000 0.000 1.234 210 M CA -1.241 54.053 55.300 -0.010 0.000 0.853 210 M CB 1.753 34.345 32.600 -0.014 0.000 1.748 210 M HN 0.060 nan 8.290 nan 0.000 0.469 211 R N 0.784 121.295 120.500 0.018 0.000 2.459 211 R HA 0.681 5.020 4.340 -0.001 0.000 0.281 211 R C -1.197 175.136 176.300 0.055 0.000 1.050 211 R CA -0.687 55.436 56.100 0.039 0.000 1.055 211 R CB 0.138 30.465 30.300 0.046 0.000 1.045 211 R HN 0.575 nan 8.270 nan 0.000 0.495 212 I N 1.594 122.214 120.570 0.083 0.000 2.416 212 I HA 0.072 4.241 4.170 -0.001 0.000 0.288 212 I C 0.736 176.932 176.117 0.131 0.000 1.051 212 I CA -0.199 61.172 61.300 0.118 0.000 1.375 212 I CB 1.138 39.226 38.000 0.148 0.000 1.407 212 I HN 0.748 nan 8.210 nan 0.000 0.516 213 S N 6.746 122.523 115.700 0.128 0.000 2.549 213 S HA 0.274 4.743 4.470 -0.001 0.000 0.283 213 S C -1.569 173.101 174.600 0.116 0.000 1.320 213 S CA -0.772 57.491 58.200 0.106 0.000 1.058 213 S CB 0.744 64.002 63.200 0.096 0.000 0.882 213 S HN 0.462 nan 8.310 nan 0.000 0.498 214 P HA -0.275 nan 4.420 nan 0.000 0.216 214 P C 1.236 178.585 177.300 0.083 0.000 1.151 214 P CA 2.367 65.513 63.100 0.076 0.000 0.953 214 P CB -0.200 31.532 31.700 0.054 0.000 0.789 215 E N -1.756 118.490 120.200 0.077 0.000 2.331 215 E HA -0.138 4.212 4.350 -0.001 0.000 0.199 215 E C 1.379 178.050 176.600 0.119 0.000 1.008 215 E CA 1.709 58.157 56.400 0.080 0.000 0.843 215 E CB -1.541 28.199 29.700 0.065 0.000 0.761 215 E HN 0.244 nan 8.360 nan 0.000 0.507 216 T N -0.754 113.892 114.554 0.152 0.000 3.037 216 T HA 0.325 4.675 4.350 -0.001 0.000 0.251 216 T C 1.671 176.518 174.700 0.245 0.000 1.079 216 T CA 0.443 62.685 62.100 0.237 0.000 1.067 216 T CB 0.270 69.285 68.868 0.244 0.000 0.948 216 T HN 0.377 nan 8.240 nan 0.000 0.496 217 A N 1.197 124.131 122.820 0.189 0.000 1.956 217 A HA 0.138 4.458 4.320 -0.001 0.000 0.212 217 A C 2.184 179.832 177.584 0.106 0.000 1.188 217 A CA 0.459 52.630 52.037 0.223 0.000 0.675 217 A CB -0.272 18.879 19.000 0.251 0.000 0.845 217 A HN 0.283 nan 8.150 nan 0.000 0.455 218 E N 0.497 120.729 120.200 0.053 0.000 2.068 218 E HA -0.203 4.146 4.350 -0.001 0.000 0.207 218 E C -0.800 175.780 176.600 -0.034 0.000 1.032 218 E CA 2.232 58.634 56.400 0.003 0.000 0.839 218 E CB -1.098 28.608 29.700 0.011 0.000 0.758 218 E HN 0.387 nan 8.360 nan 0.000 0.457 219 P HA -0.024 nan 4.420 nan 0.000 0.230 219 P C 1.388 178.561 177.300 -0.213 0.000 1.158 219 P CA 0.747 63.759 63.100 -0.148 0.000 0.769 219 P CB -0.090 31.493 31.700 -0.194 0.000 0.807 220 I N 0.449 120.913 120.570 -0.176 0.000 2.163 220 I HA -0.139 4.031 4.170 -0.001 0.000 0.240 220 I C -0.561 175.569 176.117 0.020 0.000 1.081 220 I CA 1.637 62.876 61.300 -0.101 0.000 1.353 220 I CB -1.867 36.211 38.000 0.130 0.000 1.054 220 I HN -0.007 nan 8.210 nan 0.000 0.407 221 P HA -0.143 nan 4.420 nan 0.000 0.218 221 P C 1.293 178.591 177.300 -0.004 0.000 1.148 221 P CA 1.493 64.638 63.100 0.076 0.000 0.822 221 P CB -0.108 31.612 31.700 0.033 0.000 0.784 222 R N -0.741 119.739 120.500 -0.035 0.000 2.055 222 R HA 0.054 4.393 4.340 -0.001 0.000 0.226 222 R C 1.982 178.267 176.300 -0.025 0.000 1.135 222 R CA 1.092 57.167 56.100 -0.041 0.000 0.959 222 R CB -1.155 29.119 30.300 -0.045 0.000 0.854 222 R HN 0.206 nan 8.270 nan 0.000 0.431 223 L N 1.039 122.240 121.223 -0.037 0.000 2.610 223 L HA 0.107 4.447 4.340 -0.001 0.000 0.232 223 L C 2.331 179.212 176.870 0.018 0.000 1.149 223 L CA 0.406 55.237 54.840 -0.016 0.000 0.872 223 L CB -0.401 41.636 42.059 -0.038 0.000 0.992 223 L HN 0.175 nan 8.230 nan 0.000 0.447 224 A N 0.381 123.221 122.820 0.033 0.000 1.909 224 A HA -0.347 3.972 4.320 -0.001 0.000 0.221 224 A C 2.426 180.051 177.584 0.069 0.000 1.223 224 A CA 2.899 54.981 52.037 0.075 0.000 0.658 224 A CB -1.277 17.794 19.000 0.118 0.000 0.831 224 A HN 0.465 nan 8.150 nan 0.000 0.462 225 T N 0.169 114.755 114.554 0.053 0.000 2.778 225 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 225 T C 1.674 176.399 174.700 0.042 0.000 1.050 225 T CA 1.325 63.452 62.100 0.045 0.000 1.137 225 T CB -0.529 68.358 68.868 0.030 0.000 0.860 225 T HN 0.352 nan 8.240 nan 0.000 0.468 226 L N 0.279 121.529 121.223 0.045 0.000 2.283 226 L HA -0.136 4.204 4.340 -0.001 0.000 0.217 226 L C 2.204 179.105 176.870 0.052 0.000 1.104 226 L CA 1.051 55.921 54.840 0.049 0.000 0.772 226 L CB -0.503 41.594 42.059 0.064 0.000 0.899 226 L HN 0.356 nan 8.230 nan 0.000 0.439 227 L N -0.887 120.369 121.223 0.055 0.000 2.362 227 L HA -0.173 4.167 4.340 -0.001 0.000 0.219 227 L C 1.893 178.779 176.870 0.027 0.000 1.134 227 L CA 0.491 55.362 54.840 0.051 0.000 0.807 227 L CB -0.528 41.563 42.059 0.053 0.000 0.927 227 L HN 0.358 nan 8.230 nan 0.000 0.447 228 N N -0.100 118.612 118.700 0.020 0.000 2.512 228 N HA -0.119 4.621 4.740 -0.001 0.000 0.183 228 N C 0.941 176.449 175.510 -0.002 0.000 1.073 228 N CA 0.833 53.885 53.050 0.004 0.000 0.911 228 N CB -0.024 38.466 38.487 0.006 0.000 0.964 228 N HN 0.338 nan 8.380 nan 0.000 0.447 229 D N 0.179 120.583 120.400 0.007 0.000 2.349 229 D HA 0.124 4.763 4.640 -0.001 0.000 0.215 229 D C 0.567 176.862 176.300 -0.008 0.000 1.016 229 D CA 0.152 54.153 54.000 0.002 0.000 0.870 229 D CB 0.897 41.705 40.800 0.013 0.000 0.917 229 D HN 0.265 nan 8.370 nan 0.000 0.524 230 I N 1.866 122.432 120.570 -0.007 0.000 2.385 230 I HA 0.170 4.339 4.170 -0.001 0.000 0.294 230 I C -2.085 173.985 176.117 -0.079 0.000 0.988 230 I CA -2.256 59.031 61.300 -0.022 0.000 1.265 230 I CB 1.257 39.276 38.000 0.032 0.000 1.388 230 I HN -0.371 nan 8.210 nan 0.000 0.480 231 P HA -0.019 nan 4.420 nan 0.000 0.261 231 P C -2.125 175.085 177.300 -0.150 0.000 1.173 231 P CA -0.687 62.270 63.100 -0.239 0.000 0.760 231 P CB -0.115 31.263 31.700 -0.535 0.000 0.783 232 P HA -0.207 nan 4.420 nan 0.000 0.221 232 P C 1.212 178.518 177.300 0.010 0.000 1.145 232 P CA 1.632 64.701 63.100 -0.051 0.000 0.795 232 P CB -0.168 31.486 31.700 -0.076 0.000 0.775 233 A N -0.056 122.756 122.820 -0.015 0.000 1.851 233 A HA -0.265 4.055 4.320 -0.001 0.000 0.216 233 A C 2.041 179.794 177.584 0.281 0.000 1.195 233 A CA 1.858 53.960 52.037 0.108 0.000 0.622 233 A CB -1.819 17.229 19.000 0.080 0.000 0.831 233 A HN 0.191 nan 8.150 nan 0.000 0.444 234 H N 0.090 119.201 119.070 0.068 0.000 2.319 234 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 234 H C 2.019 177.388 175.328 0.069 0.000 1.092 234 H CA 1.394 57.481 56.048 0.066 0.000 1.302 234 H CB -0.769 29.021 29.762 0.046 0.000 1.373 234 H HN 0.374 nan 8.280 nan 0.000 0.497 235 L N -0.670 120.661 121.223 0.181 0.000 2.127 235 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 235 L C 2.367 179.304 176.870 0.111 0.000 1.089 235 L CA 1.209 56.108 54.840 0.097 0.000 0.757 235 L CB -0.581 41.492 42.059 0.023 0.000 0.899 235 L HN 0.174 nan 8.230 nan 0.000 0.434 236 F N 1.153 121.117 119.950 0.023 0.000 2.039 236 F HA -0.213 4.314 4.527 -0.001 0.000 0.294 236 F C 2.622 178.477 175.800 0.091 0.000 1.130 236 F CA 1.477 59.506 58.000 0.049 0.000 1.189 236 F CB -0.001 39.018 39.000 0.032 0.000 0.983 236 F HN -0.003 nan 8.300 nan 0.000 0.471 237 E N 0.573 120.858 120.200 0.143 0.000 2.082 237 E HA -0.299 4.050 4.350 -0.001 0.000 0.215 237 E C 2.038 178.600 176.600 -0.064 0.000 1.048 237 E CA 1.956 58.371 56.400 0.025 0.000 0.869 237 E CB -0.920 28.827 29.700 0.079 0.000 0.773 237 E HN 0.531 nan 8.360 nan 0.000 0.466 238 E N 0.394 120.586 120.200 -0.014 0.000 2.204 238 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 238 E C 2.106 178.685 176.600 -0.035 0.000 0.989 238 E CA 0.965 57.350 56.400 -0.026 0.000 0.824 238 E CB -0.186 29.518 29.700 0.007 0.000 0.756 238 E HN 0.278 nan 8.360 nan 0.000 0.477 239 S N 0.140 115.813 115.700 -0.046 0.000 2.442 239 S HA -0.085 4.385 4.470 -0.001 0.000 0.236 239 S C 1.998 176.588 174.600 -0.017 0.000 1.007 239 S CA 0.642 58.850 58.200 0.013 0.000 0.965 239 S CB -0.186 63.039 63.200 0.041 0.000 0.773 239 S HN 0.197 nan 8.310 nan 0.000 0.504 240 L N 0.293 121.430 121.223 -0.143 0.000 2.298 240 L HA 0.212 4.551 4.340 -0.001 0.000 0.209 240 L C 2.479 179.294 176.870 -0.093 0.000 1.084 240 L CA 0.577 55.325 54.840 -0.154 0.000 0.816 240 L CB -0.221 41.692 42.059 -0.244 0.000 0.967 240 L HN 0.224 nan 8.230 nan 0.000 0.460 241 K N 0.363 120.713 120.400 -0.083 0.000 2.362 241 K HA -0.064 4.255 4.320 -0.001 0.000 0.200 241 K C 1.805 178.368 176.600 -0.062 0.000 1.046 241 K CA 0.934 57.176 56.287 -0.075 0.000 0.952 241 K CB 0.069 32.513 32.500 -0.094 0.000 0.753 241 K HN 0.350 nan 8.250 nan 0.000 0.466 242 L N -0.136 121.067 121.223 -0.033 0.000 2.221 242 L HA 0.019 4.359 4.340 -0.001 0.000 0.202 242 L C 1.966 178.860 176.870 0.040 0.000 1.074 242 L CA 0.595 55.436 54.840 0.001 0.000 0.795 242 L CB -0.054 42.029 42.059 0.040 0.000 0.960 242 L HN 0.065 nan 8.230 nan 0.000 0.458 243 L N -1.201 120.039 121.223 0.028 0.000 2.590 243 L HA 0.107 4.446 4.340 -0.001 0.000 0.227 243 L C 1.872 178.715 176.870 -0.045 0.000 1.099 243 L CA 0.174 55.024 54.840 0.016 0.000 0.872 243 L CB 0.246 42.318 42.059 0.021 0.000 1.088 243 L HN 0.199 nan 8.230 nan 0.000 0.479 244 Q N 0.091 119.852 119.800 -0.065 0.000 2.280 244 Q HA 0.244 4.583 4.340 -0.001 0.000 0.228 244 Q C 1.774 177.716 176.000 -0.096 0.000 0.857 244 Q CA 0.506 56.250 55.803 -0.097 0.000 0.939 244 Q CB 0.583 29.253 28.738 -0.114 0.000 1.114 244 Q HN 0.304 nan 8.270 nan 0.000 0.514 245 A N -0.291 122.493 122.820 -0.060 0.000 2.235 245 A HA 0.393 4.712 4.320 -0.001 0.000 0.208 245 A C 1.281 178.770 177.584 -0.159 0.000 1.172 245 A CA 0.733 52.742 52.037 -0.046 0.000 0.786 245 A CB -0.717 18.312 19.000 0.049 0.000 0.804 245 A HN 0.519 nan 8.150 nan 0.000 0.479 246 G N -2.677 105.975 108.800 -0.248 0.000 2.165 246 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.226 246 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.226 246 G C 0.121 174.545 174.900 -0.794 0.000 1.035 246 G CA 0.545 45.326 45.100 -0.532 0.000 0.744 246 G HN 0.569 nan 8.290 nan 0.000 0.501 247 Y N -1.090 119.171 120.300 -0.064 0.000 2.437 247 Y HA 0.342 4.891 4.550 -0.001 0.000 0.266 247 Y C 2.599 178.519 175.900 0.032 0.000 1.077 247 Y CA 0.418 58.519 58.100 0.001 0.000 1.235 247 Y CB -0.205 38.251 38.460 -0.006 0.000 1.303 247 Y HN 0.463 nan 8.280 nan 0.000 0.536 248 G N 1.584 110.454 108.800 0.117 0.000 3.697 248 G HA2 -0.529 3.430 3.960 -0.001 0.000 0.307 248 G HA3 -0.529 3.430 3.960 -0.001 0.000 0.307 248 G C 1.491 176.492 174.900 0.169 0.000 1.169 248 G CA 2.308 47.469 45.100 0.101 0.000 1.169 248 G HN 0.523 nan 8.290 nan 0.000 1.307 249 Y N 1.344 121.666 120.300 0.036 0.000 2.030 249 Y HA -0.253 4.297 4.550 -0.001 0.000 0.272 249 Y C 3.201 179.185 175.900 0.140 0.000 1.185 249 Y CA 2.701 60.839 58.100 0.063 0.000 1.120 249 Y CB -0.100 38.377 38.460 0.029 0.000 0.955 249 Y HN 0.352 nan 8.280 nan 0.000 0.495 250 E N -0.478 119.746 120.200 0.040 0.000 2.051 250 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 250 E C 2.179 178.757 176.600 -0.037 0.000 0.991 250 E CA 1.849 58.210 56.400 -0.065 0.000 0.799 250 E CB -0.767 28.972 29.700 0.065 0.000 0.748 250 E HN 0.483 nan 8.360 nan 0.000 0.449 251 T N 0.652 115.236 114.554 0.049 0.000 2.996 251 T HA -0.168 4.181 4.350 -0.001 0.000 0.271 251 T C 1.483 176.239 174.700 0.094 0.000 1.126 251 T CA 1.097 63.223 62.100 0.044 0.000 1.103 251 T CB -0.260 68.648 68.868 0.067 0.000 0.870 251 T HN 0.267 nan 8.240 nan 0.000 0.528 252 Y N 1.320 121.590 120.300 -0.049 0.000 2.301 252 Y HA 0.222 4.772 4.550 -0.001 0.000 0.295 252 Y C 2.118 177.944 175.900 -0.123 0.000 1.126 252 Y CA 0.698 58.782 58.100 -0.027 0.000 1.154 252 Y CB -0.027 38.411 38.460 -0.036 0.000 1.075 252 Y HN -0.094 nan 8.280 nan 0.000 0.534 253 K N 0.304 120.569 120.400 -0.224 0.000 2.228 253 K HA -0.199 4.121 4.320 -0.001 0.000 0.205 253 K C 1.815 178.289 176.600 -0.210 0.000 1.045 253 K CA 1.632 57.729 56.287 -0.316 0.000 0.931 253 K CB -0.171 32.137 32.500 -0.320 0.000 0.727 253 K HN 0.408 nan 8.250 nan 0.000 0.458 254 L N -0.028 121.116 121.223 -0.133 0.000 2.185 254 L HA -0.054 4.285 4.340 -0.001 0.000 0.198 254 L C 2.187 179.042 176.870 -0.025 0.000 1.079 254 L CA 0.508 55.307 54.840 -0.068 0.000 0.780 254 L CB -0.397 41.581 42.059 -0.136 0.000 0.955 254 L HN 0.161 nan 8.230 nan 0.000 0.462 255 L N -0.478 120.734 121.223 -0.017 0.000 2.151 255 L HA -0.361 3.978 4.340 -0.001 0.000 0.215 255 L C 2.643 179.564 176.870 0.085 0.000 1.084 255 L CA 1.284 56.182 54.840 0.098 0.000 0.764 255 L CB -0.558 41.654 42.059 0.254 0.000 0.891 255 L HN 0.488 nan 8.230 nan 0.000 0.435 256 C N -0.610 118.599 119.300 -0.152 0.000 2.522 256 C HA -0.123 4.336 4.460 -0.001 0.000 0.280 256 C C 2.631 177.471 174.990 -0.250 0.000 1.303 256 C CA 0.560 59.408 59.018 -0.284 0.000 1.709 256 C CB -0.444 26.913 27.740 -0.639 0.000 2.071 256 C HN 0.545 nan 8.230 nan 0.000 0.492 257 E N -1.136 118.977 120.200 -0.145 0.000 2.510 257 E HA -0.173 4.176 4.350 -0.001 0.000 0.202 257 E C 0.290 176.839 176.600 -0.085 0.000 1.072 257 E CA 1.092 57.427 56.400 -0.108 0.000 0.883 257 E CB -0.033 29.674 29.700 0.011 0.000 0.818 257 E HN 0.855 nan 8.360 nan 0.000 0.548 258 Y N -1.460 118.731 120.300 -0.180 0.000 2.707 258 Y HA 0.174 4.724 4.550 -0.001 0.000 0.249 258 Y C -0.404 175.544 175.900 0.080 0.000 1.166 258 Y CA -0.434 57.655 58.100 -0.018 0.000 1.184 258 Y CB 0.414 38.891 38.460 0.028 0.000 1.240 258 Y HN 0.153 nan 8.280 nan 0.000 0.547 259 H N -1.431 117.742 119.070 0.171 0.000 2.822 259 H HA -0.246 4.310 4.556 -0.001 0.000 0.295 259 H C 1.077 176.518 175.328 0.187 0.000 1.151 259 H CA 1.130 57.273 56.048 0.159 0.000 1.151 259 H CB -1.696 28.123 29.762 0.096 0.000 1.343 259 H HN 0.475 nan 8.280 nan 0.000 0.382 260 L N -1.529 119.853 121.223 0.266 0.000 2.416 260 L HA 0.024 4.363 4.340 -0.001 0.000 0.216 260 L C 2.188 179.202 176.870 0.240 0.000 1.098 260 L CA 0.390 55.364 54.840 0.222 0.000 0.840 260 L CB -0.149 42.019 42.059 0.182 0.000 0.981 260 L HN 0.300 nan 8.230 nan 0.000 0.462 261 F N 1.072 121.120 119.950 0.164 0.000 2.134 261 F HA -0.311 4.215 4.527 -0.001 0.000 0.299 261 F C 2.659 178.634 175.800 0.292 0.000 1.097 261 F CA 2.096 60.244 58.000 0.246 0.000 1.264 261 F CB 0.011 39.125 39.000 0.190 0.000 1.001 261 F HN 0.085 nan 8.300 nan 0.000 0.479 262 Q N 0.726 120.783 119.800 0.428 0.000 2.030 262 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 262 Q C -0.785 175.300 176.000 0.140 0.000 0.986 262 Q CA 2.200 58.196 55.803 0.321 0.000 0.843 262 Q CB -1.428 27.490 28.738 0.299 0.000 0.904 262 Q HN 0.195 nan 8.270 nan 0.000 0.420 263 P HA -0.164 nan 4.420 nan 0.000 0.220 263 P C 0.777 178.048 177.300 -0.048 0.000 1.144 263 P CA 1.202 64.324 63.100 0.037 0.000 0.800 263 P CB -0.011 31.719 31.700 0.050 0.000 0.772 264 L N -3.368 117.783 121.223 -0.119 0.000 2.200 264 L HA 0.079 4.418 4.340 -0.001 0.000 0.200 264 L C 0.865 177.359 176.870 -0.627 0.000 1.072 264 L CA 0.881 55.498 54.840 -0.372 0.000 0.787 264 L CB -0.206 41.615 42.059 -0.397 0.000 0.957 264 L HN -0.147 nan 8.230 nan 0.000 0.459 265 F N -0.652 119.159 119.950 -0.230 0.000 2.627 265 F HA 0.303 4.830 4.527 -0.001 0.000 0.329 265 F C -1.694 174.132 175.800 0.043 0.000 1.378 265 F CA -1.812 56.127 58.000 -0.103 0.000 1.134 265 F CB 0.032 38.852 39.000 -0.300 0.000 1.229 265 F HN -0.162 nan 8.300 nan 0.000 0.537 266 P HA -0.217 nan 4.420 nan 0.000 0.214 266 P C 1.800 179.214 177.300 0.190 0.000 1.172 266 P CA 2.284 65.469 63.100 0.141 0.000 0.925 266 P CB 0.006 31.756 31.700 0.084 0.000 0.793 267 T N -0.232 114.460 114.554 0.230 0.000 2.649 267 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 267 T C 1.731 176.592 174.700 0.268 0.000 1.036 267 T CA 1.705 63.970 62.100 0.274 0.000 1.157 267 T CB -1.065 68.011 68.868 0.348 0.000 0.861 267 T HN 0.127 nan 8.240 nan 0.000 0.445 268 I N 1.129 121.834 120.570 0.225 0.000 2.277 268 I HA -0.123 4.046 4.170 -0.001 0.000 0.243 268 I C 2.749 178.734 176.117 -0.220 0.000 1.094 268 I CA 1.273 62.587 61.300 0.023 0.000 1.393 268 I CB -1.262 36.737 38.000 -0.002 0.000 1.078 268 I HN 0.254 nan 8.210 nan 0.000 0.417 269 T N 1.097 115.551 114.554 -0.167 0.000 2.685 269 T HA -0.300 4.049 4.350 -0.001 0.000 0.268 269 T C 1.936 176.475 174.700 -0.268 0.000 1.034 269 T CA 1.892 63.741 62.100 -0.419 0.000 1.149 269 T CB -0.616 68.318 68.868 0.111 0.000 0.860 269 T HN 0.391 nan 8.240 nan 0.000 0.449 270 R N 0.380 120.866 120.500 -0.022 0.000 2.159 270 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 270 R C 1.502 177.773 176.300 -0.048 0.000 1.131 270 R CA 1.423 57.527 56.100 0.007 0.000 0.982 270 R CB -0.393 29.942 30.300 0.058 0.000 0.868 270 R HN 0.517 nan 8.270 nan 0.000 0.453 271 Y N -0.462 119.761 120.300 -0.129 0.000 2.466 271 Y HA 0.129 4.678 4.550 -0.001 0.000 0.272 271 Y C 0.217 176.141 175.900 0.040 0.000 1.169 271 Y CA -0.930 57.140 58.100 -0.049 0.000 1.285 271 Y CB 0.246 38.686 38.460 -0.034 0.000 1.078 271 Y HN -0.121 nan 8.280 nan 0.000 0.523 272 F N 0.846 120.883 119.950 0.145 0.000 2.532 272 F HA 0.170 4.696 4.527 -0.001 0.000 0.323 272 F C 1.016 176.837 175.800 0.034 0.000 1.234 272 F CA -0.542 57.499 58.000 0.069 0.000 1.323 272 F CB 0.143 39.162 39.000 0.032 0.000 1.183 272 F HN -0.184 nan 8.300 nan 0.000 0.589 273 T N -2.421 112.269 114.554 0.227 0.000 2.933 273 T HA 0.329 4.678 4.350 -0.001 0.000 0.305 273 T C 0.385 175.111 174.700 0.043 0.000 1.092 273 T CA -0.783 61.377 62.100 0.100 0.000 1.008 273 T CB 1.567 70.477 68.868 0.070 0.000 1.102 273 T HN 0.592 nan 8.240 nan 0.000 0.469 274 E N 1.722 121.938 120.200 0.027 0.000 2.085 274 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 274 E C 1.918 178.511 176.600 -0.011 0.000 0.994 274 E CA 1.260 57.661 56.400 0.003 0.000 0.801 274 E CB -0.151 29.552 29.700 0.005 0.000 0.743 274 E HN 0.804 nan 8.360 nan 0.000 0.453 275 N N -0.034 118.662 118.700 -0.006 0.000 2.064 275 N HA -0.267 4.473 4.740 -0.001 0.000 0.200 275 N C 1.326 176.823 175.510 -0.023 0.000 1.028 275 N CA 1.883 54.926 53.050 -0.012 0.000 0.880 275 N CB -0.078 38.404 38.487 -0.007 0.000 1.062 275 N HN 0.275 nan 8.380 nan 0.000 0.454 276 G N -0.596 108.188 108.800 -0.026 0.000 2.159 276 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.227 276 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.227 276 G C -0.163 174.717 174.900 -0.033 0.000 0.986 276 G CA 0.335 45.405 45.100 -0.050 0.000 0.651 276 G HN 0.521 nan 8.290 nan 0.000 0.523 277 D N 0.824 121.213 120.400 -0.017 0.000 2.819 277 D HA 0.292 4.931 4.640 -0.001 0.000 0.326 277 D C 1.059 177.347 176.300 -0.019 0.000 1.408 277 D CA 0.614 54.605 54.000 -0.015 0.000 0.811 277 D CB 0.384 41.175 40.800 -0.015 0.000 1.148 277 D HN 0.565 nan 8.370 nan 0.000 0.457 278 S N 0.396 116.089 115.700 -0.012 0.000 2.600 278 S HA 0.275 4.744 4.470 -0.001 0.000 0.265 278 S C -1.221 173.328 174.600 -0.084 0.000 1.325 278 S CA -0.709 57.468 58.200 -0.038 0.000 1.002 278 S CB 1.915 65.114 63.200 -0.002 0.000 0.921 278 S HN -0.066 nan 8.310 nan 0.000 0.554 279 P HA -0.125 nan 4.420 nan 0.000 0.221 279 P C 1.697 178.839 177.300 -0.263 0.000 1.150 279 P CA 0.967 63.899 63.100 -0.280 0.000 0.800 279 P CB -0.049 31.349 31.700 -0.502 0.000 0.787 280 M N 0.437 119.862 119.600 -0.292 0.000 2.086 280 M HA -0.171 4.309 4.480 -0.001 0.000 0.261 280 M C 1.864 178.252 176.300 0.145 0.000 1.067 280 M CA 2.004 57.374 55.300 0.118 0.000 1.116 280 M CB -0.497 32.197 32.600 0.157 0.000 1.348 280 M HN -0.123 nan 8.290 nan 0.000 0.407 281 E N -0.126 120.139 120.200 0.108 0.000 2.106 281 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 281 E C 2.003 178.632 176.600 0.048 0.000 0.984 281 E CA 1.213 57.676 56.400 0.106 0.000 0.806 281 E CB -0.117 29.619 29.700 0.061 0.000 0.750 281 E HN 0.529 nan 8.360 nan 0.000 0.458 282 R N 0.717 121.236 120.500 0.031 0.000 2.083 282 R HA -0.095 4.244 4.340 -0.001 0.000 0.237 282 R C 2.431 178.741 176.300 0.018 0.000 1.137 282 R CA 1.051 57.161 56.100 0.017 0.000 0.951 282 R CB -0.331 29.976 30.300 0.011 0.000 0.851 282 R HN 0.167 nan 8.270 nan 0.000 0.434 283 I N 0.852 121.464 120.570 0.071 0.000 2.163 283 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 283 I C 1.980 178.081 176.117 -0.028 0.000 1.085 283 I CA 1.714 63.055 61.300 0.068 0.000 1.347 283 I CB -0.265 37.867 38.000 0.219 0.000 1.044 283 I HN 0.235 nan 8.210 nan 0.000 0.408 284 I N 0.325 120.870 120.570 -0.042 0.000 2.454 284 I HA -0.277 3.892 4.170 -0.001 0.000 0.254 284 I C 2.291 178.246 176.117 -0.271 0.000 1.156 284 I CA 1.028 62.219 61.300 -0.181 0.000 1.433 284 I CB -0.342 37.533 38.000 -0.208 0.000 1.082 284 I HN 0.308 nan 8.210 nan 0.000 0.432 285 E N 0.476 120.582 120.200 -0.158 0.000 2.008 285 E HA -0.265 4.085 4.350 -0.001 0.000 0.191 285 E C 2.088 178.601 176.600 -0.145 0.000 0.986 285 E CA 0.999 57.343 56.400 -0.094 0.000 0.807 285 E CB -0.155 29.552 29.700 0.011 0.000 0.766 285 E HN 0.252 nan 8.360 nan 0.000 0.450 286 Q N 1.117 120.842 119.800 -0.125 0.000 2.029 286 Q HA -0.198 4.141 4.340 -0.001 0.000 0.209 286 Q C 2.175 178.111 176.000 -0.108 0.000 0.999 286 Q CA 1.718 57.448 55.803 -0.122 0.000 0.857 286 Q CB -0.898 27.796 28.738 -0.074 0.000 0.926 286 Q HN 0.213 nan 8.270 nan 0.000 0.415 287 V N -0.068 119.786 119.914 -0.100 0.000 2.324 287 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 287 V C 2.143 178.183 176.094 -0.090 0.000 1.060 287 V CA 2.028 64.274 62.300 -0.090 0.000 1.042 287 V CB -0.358 31.364 31.823 -0.169 0.000 0.650 287 V HN 0.467 nan 8.190 nan 0.000 0.450 288 L N -0.547 120.604 121.223 -0.120 0.000 2.027 288 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 288 L C 2.747 179.583 176.870 -0.056 0.000 1.074 288 L CA 2.100 56.890 54.840 -0.083 0.000 0.745 288 L CB -0.732 41.285 42.059 -0.070 0.000 0.898 288 L HN 0.333 nan 8.230 nan 0.000 0.433 289 K N 0.351 120.686 120.400 -0.108 0.000 2.020 289 K HA -0.221 4.098 4.320 -0.001 0.000 0.212 289 K C 1.738 178.284 176.600 -0.090 0.000 1.050 289 K CA 2.033 58.234 56.287 -0.143 0.000 0.929 289 K CB -0.562 31.780 32.500 -0.262 0.000 0.714 289 K HN 0.465 nan 8.250 nan 0.000 0.443 290 N N 0.228 118.882 118.700 -0.077 0.000 2.039 290 N HA -0.139 4.600 4.740 -0.001 0.000 0.193 290 N C 1.863 177.346 175.510 -0.045 0.000 1.044 290 N CA 1.679 54.700 53.050 -0.048 0.000 0.847 290 N CB -0.273 38.201 38.487 -0.021 0.000 1.030 290 N HN 0.114 nan 8.380 nan 0.000 0.422 291 T N 0.955 115.490 114.554 -0.032 0.000 2.680 291 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 291 T C 1.050 175.687 174.700 -0.105 0.000 1.033 291 T CA 1.646 63.715 62.100 -0.052 0.000 1.152 291 T CB -0.446 68.390 68.868 -0.053 0.000 0.859 291 T HN 0.238 nan 8.240 nan 0.000 0.452 292 D N 0.252 120.586 120.400 -0.111 0.000 2.117 292 D HA -0.043 4.597 4.640 -0.001 0.000 0.198 292 D C 2.420 178.617 176.300 -0.170 0.000 0.982 292 D CA 1.175 55.067 54.000 -0.179 0.000 0.828 292 D CB -0.626 40.106 40.800 -0.113 0.000 0.967 292 D HN 0.346 nan 8.370 nan 0.000 0.464 293 T N 0.724 115.232 114.554 -0.077 0.000 2.684 293 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 293 T C 1.932 176.604 174.700 -0.046 0.000 1.036 293 T CA 0.892 62.974 62.100 -0.030 0.000 1.148 293 T CB -0.100 68.753 68.868 -0.026 0.000 0.863 293 T HN 0.142 nan 8.240 nan 0.000 0.436 294 R N 0.543 121.001 120.500 -0.070 0.000 2.119 294 R HA -0.101 4.238 4.340 -0.001 0.000 0.246 294 R C 2.327 178.570 176.300 -0.095 0.000 1.146 294 R CA 1.360 57.415 56.100 -0.075 0.000 0.962 294 R CB -0.543 29.709 30.300 -0.081 0.000 0.863 294 R HN 0.417 nan 8.270 nan 0.000 0.442 295 I N -0.436 120.036 120.570 -0.164 0.000 2.617 295 I HA -0.143 4.026 4.170 -0.001 0.000 0.256 295 I C 1.540 177.532 176.117 -0.207 0.000 1.167 295 I CA 1.094 62.263 61.300 -0.219 0.000 1.469 295 I CB -0.896 36.907 38.000 -0.328 0.000 1.098 295 I HN 0.164 nan 8.210 nan 0.000 0.436 296 H N 1.390 120.395 119.070 -0.108 0.000 2.547 296 H HA 0.127 4.683 4.556 -0.001 0.000 0.266 296 H C 0.378 175.671 175.328 -0.059 0.000 0.988 296 H CA 0.331 56.324 56.048 -0.091 0.000 1.147 296 H CB 0.057 29.760 29.762 -0.098 0.000 1.365 296 H HN 0.321 nan 8.280 nan 0.000 0.589 297 N N 0.544 119.269 118.700 0.043 0.000 2.365 297 N HA 0.026 4.765 4.740 -0.001 0.000 0.257 297 N C -0.543 174.965 175.510 -0.004 0.000 1.287 297 N CA -0.125 52.935 53.050 0.017 0.000 0.882 297 N CB 0.516 39.006 38.487 0.005 0.000 1.250 297 N HN -0.041 nan 8.380 nan 0.000 0.507 298 D N 0.335 120.730 120.400 -0.009 0.000 2.708 298 D HA -0.184 4.456 4.640 -0.001 0.000 0.236 298 D C -0.465 175.818 176.300 -0.027 0.000 1.146 298 D CA 0.909 54.898 54.000 -0.018 0.000 0.662 298 D CB -0.637 40.160 40.800 -0.005 0.000 1.059 298 D HN 0.366 nan 8.370 nan 0.000 0.428 299 M N 0.004 119.579 119.600 -0.040 0.000 2.409 299 M HA 0.309 4.788 4.480 -0.001 0.000 0.329 299 M C 0.914 177.185 176.300 -0.049 0.000 1.180 299 M CA -0.759 54.515 55.300 -0.043 0.000 1.053 299 M CB 1.453 34.023 32.600 -0.050 0.000 1.586 299 M HN -0.028 nan 8.290 nan 0.000 0.461 300 R N 0.697 121.171 120.500 -0.043 0.000 2.537 300 R HA 0.446 4.785 4.340 -0.001 0.000 0.280 300 R C -0.828 175.437 176.300 -0.057 0.000 1.058 300 R CA -0.504 55.571 56.100 -0.042 0.000 1.057 300 R CB 0.364 30.645 30.300 -0.032 0.000 0.973 300 R HN 0.506 nan 8.270 nan 0.000 0.438 301 V N 2.257 122.138 119.914 -0.054 0.000 2.715 301 V HA 0.236 4.356 4.120 -0.001 0.000 0.310 301 V C -0.861 175.209 176.094 -0.041 0.000 1.054 301 V CA -1.071 61.193 62.300 -0.060 0.000 0.928 301 V CB 1.972 33.755 31.823 -0.066 0.000 1.007 301 V HN 0.886 nan 8.190 nan 0.000 0.437 302 N N 6.108 124.786 118.700 -0.036 0.000 2.434 302 N HA 0.467 5.206 4.740 -0.001 0.000 0.272 302 N C -1.991 173.533 175.510 0.024 0.000 1.040 302 N CA -1.967 51.084 53.050 0.001 0.000 0.956 302 N CB 2.050 40.532 38.487 -0.008 0.000 1.108 302 N HN 0.342 nan 8.380 nan 0.000 0.481 303 P HA 0.013 nan 4.420 nan 0.000 0.215 303 P C 0.662 177.957 177.300 -0.008 0.000 1.157 303 P CA 1.067 64.154 63.100 -0.022 0.000 0.859 303 P CB 0.157 31.917 31.700 0.100 0.000 0.786 304 A N -1.521 121.366 122.820 0.112 0.000 2.067 304 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 304 A C 2.001 179.647 177.584 0.102 0.000 1.158 304 A CA 0.849 52.976 52.037 0.151 0.000 0.661 304 A CB -1.673 17.386 19.000 0.098 0.000 0.801 304 A HN 0.086 nan 8.150 nan 0.000 0.452 305 F N 0.292 120.195 119.950 -0.078 0.000 2.031 305 F HA -0.134 4.392 4.527 -0.001 0.000 0.295 305 F C 1.839 177.582 175.800 -0.094 0.000 1.133 305 F CA 1.589 59.529 58.000 -0.101 0.000 1.188 305 F CB -0.682 38.252 39.000 -0.111 0.000 0.974 305 F HN 0.200 nan 8.300 nan 0.000 0.473 306 L N 0.149 121.277 121.223 -0.159 0.000 2.011 306 L HA -0.322 4.017 4.340 -0.001 0.000 0.225 306 L C 2.291 179.004 176.870 -0.262 0.000 1.084 306 L CA 2.168 56.799 54.840 -0.347 0.000 0.791 306 L CB -1.522 40.261 42.059 -0.460 0.000 0.898 306 L HN 0.176 nan 8.230 nan 0.000 0.440 307 F N -0.211 119.779 119.950 0.066 0.000 2.051 307 F HA -0.110 4.416 4.527 -0.001 0.000 0.296 307 F C 2.603 178.569 175.800 0.277 0.000 1.122 307 F CA 1.252 59.411 58.000 0.265 0.000 1.201 307 F CB -1.710 37.504 39.000 0.358 0.000 0.978 307 F HN 0.190 nan 8.300 nan 0.000 0.472 308 A N -0.076 122.873 122.820 0.216 0.000 2.093 308 A HA -0.158 4.161 4.320 -0.001 0.000 0.222 308 A C 2.346 180.095 177.584 0.276 0.000 1.162 308 A CA 2.054 54.152 52.037 0.102 0.000 0.655 308 A CB -1.247 17.513 19.000 -0.400 0.000 0.805 308 A HN 0.367 nan 8.150 nan 0.000 0.461 309 A N -1.066 121.691 122.820 -0.105 0.000 1.878 309 A HA 0.134 4.454 4.320 -0.001 0.000 0.213 309 A C 2.186 179.766 177.584 -0.008 0.000 1.192 309 A CA 1.356 53.269 52.037 -0.207 0.000 0.619 309 A CB -0.407 18.255 19.000 -0.562 0.000 0.837 309 A HN 0.486 nan 8.150 nan 0.000 0.446 310 M N -1.360 118.228 119.600 -0.021 0.000 2.059 310 M HA -0.064 4.415 4.480 -0.001 0.000 0.259 310 M C 1.566 177.825 176.300 -0.068 0.000 1.072 310 M CA 1.628 56.852 55.300 -0.126 0.000 1.117 310 M CB -0.528 31.869 32.600 -0.337 0.000 1.320 310 M HN 0.404 nan 8.290 nan 0.000 0.408 311 F N -0.670 119.432 119.950 0.253 0.000 2.771 311 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 311 F C 1.918 177.734 175.800 0.028 0.000 1.177 311 F CA 0.451 58.555 58.000 0.173 0.000 1.450 311 F CB -0.792 38.389 39.000 0.301 0.000 1.114 311 F HN 0.400 nan 8.300 nan 0.000 0.587 312 W N 0.206 121.507 121.300 0.001 0.000 2.315 312 W HA -0.346 4.313 4.660 -0.001 0.000 0.323 312 W C 1.643 177.913 176.519 -0.414 0.000 1.233 312 W CA 1.956 59.119 57.345 -0.303 0.000 1.267 312 W CB -0.875 28.337 29.460 -0.412 0.000 1.160 312 W HN 0.091 nan 8.180 nan 0.000 0.474 313 Y N 0.590 120.768 120.300 -0.204 0.000 2.181 313 Y HA -0.133 4.416 4.550 -0.001 0.000 0.288 313 Y C -0.361 175.248 175.900 -0.486 0.000 1.146 313 Y CA 1.643 59.518 58.100 -0.375 0.000 1.164 313 Y CB -2.412 35.968 38.460 -0.134 0.000 0.982 313 Y HN -0.007 nan 8.280 nan 0.000 0.515 314 P HA -0.178 nan 4.420 nan 0.000 0.219 314 P C 1.775 178.785 177.300 -0.484 0.000 1.146 314 P CA 1.218 63.910 63.100 -0.680 0.000 0.808 314 P CB -0.030 31.372 31.700 -0.497 0.000 0.779 315 L N -1.408 119.477 121.223 -0.564 0.000 2.095 315 L HA -0.040 4.299 4.340 -0.001 0.000 0.204 315 L C 2.010 178.395 176.870 -0.809 0.000 1.080 315 L CA 1.625 55.995 54.840 -0.782 0.000 0.759 315 L CB -1.440 39.874 42.059 -1.241 0.000 0.914 315 L HN -0.149 nan 8.230 nan 0.000 0.439 316 L N -0.130 120.573 121.223 -0.867 0.000 2.079 316 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 316 L C 2.508 179.206 176.870 -0.287 0.000 1.081 316 L CA 1.851 56.310 54.840 -0.635 0.000 0.752 316 L CB -0.902 40.772 42.059 -0.641 0.000 0.896 316 L HN 0.452 nan 8.230 nan 0.000 0.433 317 E N -1.339 118.728 120.200 -0.222 0.000 2.016 317 E HA -0.155 4.195 4.350 -0.001 0.000 0.190 317 E C 1.988 178.567 176.600 -0.035 0.000 0.985 317 E CA 1.694 58.069 56.400 -0.043 0.000 0.802 317 E CB -0.180 29.596 29.700 0.127 0.000 0.762 317 E HN 0.353 nan 8.360 nan 0.000 0.448 318 T N 0.604 115.111 114.554 -0.078 0.000 2.869 318 T HA -0.202 4.147 4.350 -0.001 0.000 0.270 318 T C 1.586 176.218 174.700 -0.114 0.000 1.082 318 T CA 1.052 63.107 62.100 -0.076 0.000 1.123 318 T CB -0.334 68.458 68.868 -0.125 0.000 0.856 318 T HN 0.321 nan 8.240 nan 0.000 0.499 319 A N 1.365 124.083 122.820 -0.170 0.000 1.832 319 A HA -0.099 4.220 4.320 -0.001 0.000 0.214 319 A C 2.278 179.902 177.584 0.067 0.000 1.204 319 A CA 1.621 53.593 52.037 -0.107 0.000 0.606 319 A CB -0.867 18.032 19.000 -0.169 0.000 0.849 319 A HN 0.538 nan 8.150 nan 0.000 0.445 320 Q N -0.073 119.777 119.800 0.083 0.000 2.112 320 Q HA -0.276 4.064 4.340 -0.001 0.000 0.206 320 Q C 2.115 178.136 176.000 0.035 0.000 0.987 320 Q CA 2.282 58.125 55.803 0.066 0.000 0.858 320 Q CB -0.219 28.523 28.738 0.006 0.000 0.905 320 Q HN 0.539 nan 8.270 nan 0.000 0.420 321 K N 0.847 121.258 120.400 0.018 0.000 2.103 321 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 321 K C 1.848 178.456 176.600 0.013 0.000 1.048 321 K CA 1.649 57.943 56.287 0.011 0.000 0.930 321 K CB -0.318 32.187 32.500 0.008 0.000 0.716 321 K HN 0.473 nan 8.250 nan 0.000 0.444 322 I N 1.055 121.634 120.570 0.015 0.000 2.546 322 I HA -0.183 3.986 4.170 -0.001 0.000 0.255 322 I C 2.516 178.659 176.117 0.043 0.000 1.163 322 I CA 0.801 62.111 61.300 0.017 0.000 1.457 322 I CB -0.391 37.608 38.000 -0.003 0.000 1.092 322 I HN 0.188 nan 8.210 nan 0.000 0.434 323 A N 1.270 124.134 122.820 0.074 0.000 1.873 323 A HA -0.226 4.093 4.320 -0.001 0.000 0.215 323 A C 2.350 179.964 177.584 0.050 0.000 1.186 323 A CA 1.718 53.812 52.037 0.095 0.000 0.616 323 A CB -0.562 18.519 19.000 0.135 0.000 0.823 323 A HN 0.574 nan 8.150 nan 0.000 0.442 324 Q N -0.590 119.227 119.800 0.028 0.000 2.123 324 Q HA -0.085 4.254 4.340 -0.001 0.000 0.196 324 Q C 1.762 177.770 176.000 0.013 0.000 0.958 324 Q CA 1.425 57.236 55.803 0.014 0.000 0.841 324 Q CB -0.609 28.131 28.738 0.003 0.000 0.915 324 Q HN 0.746 nan 8.270 nan 0.000 0.455 325 E N 0.686 120.893 120.200 0.012 0.000 2.401 325 E HA -0.058 4.291 4.350 -0.001 0.000 0.199 325 E C -0.382 176.224 176.600 0.009 0.000 1.023 325 E CA 0.494 56.898 56.400 0.007 0.000 0.859 325 E CB 0.306 30.008 29.700 0.004 0.000 0.780 325 E HN 0.172 nan 8.360 nan 0.000 0.523 326 S N -0.777 114.933 115.700 0.016 0.000 2.612 326 S HA 0.217 4.687 4.470 -0.001 0.000 0.167 326 S C -0.340 174.276 174.600 0.026 0.000 0.961 326 S CA -0.155 58.055 58.200 0.017 0.000 1.085 326 S CB 1.059 64.267 63.200 0.014 0.000 1.477 326 S HN 0.325 nan 8.310 nan 0.000 0.413 327 G N 2.750 111.565 108.800 0.025 0.000 2.451 327 G HA2 0.133 4.092 3.960 -0.001 0.000 0.287 327 G HA3 0.133 4.092 3.960 -0.001 0.000 0.287 327 G C -0.053 174.872 174.900 0.042 0.000 0.617 327 G CA 0.735 45.854 45.100 0.033 0.000 2.108 327 G HN 0.452 nan 8.290 nan 0.000 0.531 328 L N 0.684 121.941 121.223 0.056 0.000 2.365 328 L HA 0.514 4.853 4.340 -0.001 0.000 0.267 328 L C 1.319 178.246 176.870 0.095 0.000 1.033 328 L CA -0.522 54.358 54.840 0.067 0.000 0.802 328 L CB 1.466 43.563 42.059 0.063 0.000 1.267 328 L HN 0.341 nan 8.230 nan 0.000 0.457 329 T N -1.979 112.636 114.554 0.102 0.000 2.855 329 T HA -0.071 4.278 4.350 -0.001 0.000 0.314 329 T C 0.979 175.799 174.700 0.200 0.000 1.077 329 T CA 0.312 62.494 62.100 0.137 0.000 1.095 329 T CB 0.169 69.113 68.868 0.126 0.000 0.987 329 T HN 0.451 nan 8.240 nan 0.000 0.546 330 Y N 1.605 121.957 120.300 0.085 0.000 2.242 330 Y HA -0.105 4.444 4.550 -0.001 0.000 0.291 330 Y C 2.629 178.611 175.900 0.136 0.000 1.137 330 Y CA 2.136 60.296 58.100 0.099 0.000 1.181 330 Y CB -0.782 37.728 38.460 0.084 0.000 0.989 330 Y HN 0.993 nan 8.280 nan 0.000 0.527 331 H N -0.272 118.787 119.070 -0.018 0.000 2.353 331 H HA -0.142 4.413 4.556 -0.001 0.000 0.300 331 H C 1.245 176.549 175.328 -0.041 0.000 1.090 331 H CA 1.971 57.955 56.048 -0.107 0.000 1.327 331 H CB 0.031 29.765 29.762 -0.047 0.000 1.383 331 H HN 0.357 nan 8.280 nan 0.000 0.508 332 D N 0.463 120.896 120.400 0.054 0.000 2.149 332 D HA -0.054 4.586 4.640 -0.001 0.000 0.201 332 D C 2.289 178.580 176.300 -0.016 0.000 0.972 332 D CA 1.003 55.012 54.000 0.015 0.000 0.835 332 D CB -0.444 40.399 40.800 0.072 0.000 0.966 332 D HN 0.443 nan 8.370 nan 0.000 0.476 333 A N 1.071 123.897 122.820 0.011 0.000 1.849 333 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 333 A C 2.156 179.707 177.584 -0.055 0.000 1.202 333 A CA 1.396 53.439 52.037 0.010 0.000 0.629 333 A CB -1.363 17.700 19.000 0.105 0.000 0.834 333 A HN 0.205 nan 8.150 nan 0.000 0.447 334 F N 0.584 120.333 119.950 -0.335 0.000 2.039 334 F HA -0.340 4.187 4.527 -0.001 0.000 0.296 334 F C 2.675 178.318 175.800 -0.261 0.000 1.119 334 F CA 2.392 60.156 58.000 -0.394 0.000 1.211 334 F CB -0.506 38.145 39.000 -0.582 0.000 0.956 334 F HN 0.274 nan 8.300 nan 0.000 0.496 335 A N -0.485 122.358 122.820 0.038 0.000 1.978 335 A HA -0.171 4.148 4.320 -0.001 0.000 0.220 335 A C 2.028 179.585 177.584 -0.045 0.000 1.170 335 A CA 1.839 53.882 52.037 0.009 0.000 0.636 335 A CB -1.001 17.973 19.000 -0.042 0.000 0.810 335 A HN 0.456 nan 8.150 nan 0.000 0.448 336 L N -0.629 120.554 121.223 -0.067 0.000 2.005 336 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 336 L C 3.041 179.841 176.870 -0.116 0.000 1.072 336 L CA 1.813 56.611 54.840 -0.069 0.000 0.744 336 L CB -0.740 41.287 42.059 -0.053 0.000 0.895 336 L HN 0.361 nan 8.230 nan 0.000 0.433 337 A N -0.924 121.784 122.820 -0.187 0.000 1.948 337 A HA -0.303 4.017 4.320 -0.001 0.000 0.220 337 A C 2.328 179.730 177.584 -0.303 0.000 1.177 337 A CA 2.294 54.169 52.037 -0.270 0.000 0.636 337 A CB -0.606 18.157 19.000 -0.396 0.000 0.815 337 A HN 0.417 nan 8.150 nan 0.000 0.449 338 M N -1.216 118.204 119.600 -0.301 0.000 2.065 338 M HA -0.222 4.258 4.480 -0.001 0.000 0.259 338 M C 2.108 178.382 176.300 -0.044 0.000 1.071 338 M CA 2.187 57.400 55.300 -0.145 0.000 1.109 338 M CB -0.704 31.925 32.600 0.050 0.000 1.313 338 M HN 0.511 nan 8.290 nan 0.000 0.408 339 N N 0.555 119.232 118.700 -0.039 0.000 2.069 339 N HA -0.217 4.523 4.740 -0.001 0.000 0.196 339 N C 1.220 176.694 175.510 -0.060 0.000 1.024 339 N CA 1.986 55.014 53.050 -0.036 0.000 0.869 339 N CB -0.200 38.267 38.487 -0.033 0.000 1.035 339 N HN 0.262 nan 8.380 nan 0.000 0.434 340 D N -0.538 119.812 120.400 -0.083 0.000 2.078 340 D HA -0.084 4.556 4.640 -0.001 0.000 0.193 340 D C 2.065 178.308 176.300 -0.095 0.000 0.990 340 D CA 0.823 54.773 54.000 -0.083 0.000 0.827 340 D CB -0.576 40.172 40.800 -0.086 0.000 0.975 340 D HN -0.001 nan 8.370 nan 0.000 0.451 341 V N 0.778 120.614 119.914 -0.129 0.000 2.324 341 V HA -0.243 3.877 4.120 -0.001 0.000 0.250 341 V C 2.493 178.478 176.094 -0.182 0.000 1.060 341 V CA 1.165 63.377 62.300 -0.146 0.000 1.042 341 V CB -0.439 31.264 31.823 -0.201 0.000 0.650 341 V HN 0.151 nan 8.190 nan 0.000 0.450 342 L N 0.303 121.443 121.223 -0.137 0.000 2.141 342 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 342 L C 2.182 178.952 176.870 -0.166 0.000 1.094 342 L CA 1.870 56.611 54.840 -0.166 0.000 0.763 342 L CB -0.829 41.184 42.059 -0.077 0.000 0.908 342 L HN 0.444 nan 8.230 nan 0.000 0.437 343 D N -1.350 118.979 120.400 -0.119 0.000 2.213 343 D HA -0.167 4.472 4.640 -0.001 0.000 0.205 343 D C 1.849 178.088 176.300 -0.101 0.000 0.961 343 D CA 0.610 54.548 54.000 -0.102 0.000 0.853 343 D CB 0.074 40.830 40.800 -0.074 0.000 0.967 343 D HN 0.458 nan 8.370 nan 0.000 0.496 344 E N 0.967 121.111 120.200 -0.094 0.000 2.072 344 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 344 E C 2.076 178.627 176.600 -0.082 0.000 0.985 344 E CA 0.718 57.079 56.400 -0.065 0.000 0.801 344 E CB 0.115 29.798 29.700 -0.028 0.000 0.750 344 E HN 0.148 nan 8.360 nan 0.000 0.452 345 A N 0.327 123.059 122.820 -0.147 0.000 1.930 345 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 345 A C 2.356 179.824 177.584 -0.192 0.000 1.175 345 A CA 1.104 53.033 52.037 -0.181 0.000 0.627 345 A CB -0.778 17.963 19.000 -0.432 0.000 0.815 345 A HN 0.459 nan 8.150 nan 0.000 0.443 346 C N -1.051 118.130 119.300 -0.200 0.000 2.422 346 C HA -0.019 4.441 4.460 -0.001 0.000 0.286 346 C C 2.634 177.542 174.990 -0.136 0.000 1.412 346 C CA 1.046 59.955 59.018 -0.182 0.000 1.786 346 C CB -1.535 26.105 27.740 -0.166 0.000 1.835 346 C HN 0.620 nan 8.230 nan 0.000 0.533 347 R N 0.302 120.736 120.500 -0.111 0.000 2.235 347 R HA -0.051 4.288 4.340 -0.001 0.000 0.213 347 R C 1.828 178.079 176.300 -0.082 0.000 1.059 347 R CA 1.340 57.391 56.100 -0.083 0.000 0.997 347 R CB 0.163 30.426 30.300 -0.062 0.000 0.884 347 R HN 0.544 nan 8.270 nan 0.000 0.462 348 S N -0.516 115.122 115.700 -0.103 0.000 2.811 348 S HA 0.207 4.676 4.470 -0.001 0.000 0.237 348 S C -0.176 174.353 174.600 -0.120 0.000 1.038 348 S CA -0.247 57.887 58.200 -0.111 0.000 0.881 348 S CB 0.388 63.503 63.200 -0.141 0.000 0.815 348 S HN -0.018 nan 8.310 nan 0.000 0.582 349 L N 2.469 123.601 121.223 -0.151 0.000 2.276 349 L HA 0.532 4.871 4.340 -0.001 0.000 0.286 349 L C 0.459 177.257 176.870 -0.120 0.000 1.061 349 L CA -0.604 54.185 54.840 -0.084 0.000 0.807 349 L CB 0.086 42.102 42.059 -0.072 0.000 1.177 349 L HN 0.273 nan 8.230 nan 0.000 0.429 350 A N 6.023 128.789 122.820 -0.090 0.000 3.048 350 A HA 0.268 4.587 4.320 -0.001 0.000 0.264 350 A C 0.669 177.914 177.584 -0.566 0.000 1.796 350 A CA -0.344 51.561 52.037 -0.220 0.000 1.445 350 A CB -1.310 17.612 19.000 -0.130 0.000 1.074 350 A HN 0.618 nan 8.150 nan 0.000 0.621 351 I N 1.120 121.319 120.570 -0.618 0.000 2.598 351 I HA 0.109 4.279 4.170 -0.001 0.000 0.284 351 I C -2.136 173.629 176.117 -0.586 0.000 1.140 351 I CA -1.524 59.241 61.300 -0.891 0.000 1.420 351 I CB 0.203 37.899 38.000 -0.507 0.000 1.387 351 I HN 0.251 nan 8.210 nan 0.000 0.553 352 P HA 0.086 nan 4.420 nan 0.000 0.271 352 P C 0.533 177.731 177.300 -0.170 0.000 1.216 352 P CA -0.383 62.543 63.100 -0.289 0.000 0.776 352 P CB 0.790 32.372 31.700 -0.196 0.000 0.881 353 K N 2.983 123.309 120.400 -0.123 0.000 2.152 353 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 353 K C 2.004 178.571 176.600 -0.054 0.000 1.048 353 K CA 1.202 57.439 56.287 -0.083 0.000 0.933 353 K CB -0.046 32.416 32.500 -0.063 0.000 0.721 353 K HN 0.290 nan 8.250 nan 0.000 0.447 354 R N 0.348 120.824 120.500 -0.041 0.000 2.122 354 R HA -0.187 4.152 4.340 -0.001 0.000 0.236 354 R C 1.839 178.138 176.300 -0.001 0.000 1.129 354 R CA 1.750 57.844 56.100 -0.011 0.000 0.925 354 R CB -0.296 30.007 30.300 0.005 0.000 0.850 354 R HN 0.166 nan 8.270 nan 0.000 0.431 355 L N 1.063 122.289 121.223 0.005 0.000 2.376 355 L HA -0.058 4.281 4.340 -0.001 0.000 0.219 355 L C 2.520 179.387 176.870 -0.005 0.000 1.133 355 L CA 1.971 56.837 54.840 0.044 0.000 0.816 355 L CB -1.284 40.865 42.059 0.150 0.000 0.933 355 L HN 0.497 nan 8.230 nan 0.000 0.449 356 T N -5.329 109.192 114.554 -0.054 0.000 2.942 356 T HA -0.110 4.239 4.350 -0.001 0.000 0.265 356 T C 1.834 176.488 174.700 -0.076 0.000 1.062 356 T CA 1.397 63.443 62.100 -0.090 0.000 1.139 356 T CB -0.471 68.337 68.868 -0.101 0.000 0.883 356 T HN 0.179 nan 8.240 nan 0.000 0.468 357 T N 2.692 117.222 114.554 -0.040 0.000 2.674 357 T HA 0.034 4.383 4.350 -0.001 0.000 0.265 357 T C 1.821 176.512 174.700 -0.016 0.000 1.039 357 T CA 1.263 63.355 62.100 -0.013 0.000 1.150 357 T CB -0.585 68.287 68.868 0.006 0.000 0.864 357 T HN 0.159 nan 8.240 nan 0.000 0.427 358 L N 1.114 122.329 121.223 -0.013 0.000 2.013 358 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 358 L C 2.867 179.678 176.870 -0.098 0.000 1.073 358 L CA 1.757 56.590 54.840 -0.012 0.000 0.753 358 L CB -1.517 40.550 42.059 0.013 0.000 0.890 358 L HN 0.278 nan 8.230 nan 0.000 0.432 359 T N -1.031 113.410 114.554 -0.188 0.000 2.622 359 T HA -0.237 4.112 4.350 -0.001 0.000 0.266 359 T C 2.039 176.388 174.700 -0.584 0.000 1.047 359 T CA 1.624 63.440 62.100 -0.474 0.000 1.159 359 T CB -0.226 68.291 68.868 -0.584 0.000 0.863 359 T HN 0.239 nan 8.240 nan 0.000 0.422 360 R N 1.005 121.315 120.500 -0.316 0.000 2.113 360 R HA -0.151 4.189 4.340 -0.001 0.000 0.244 360 R C 2.306 178.650 176.300 0.073 0.000 1.142 360 R CA 1.917 58.026 56.100 0.015 0.000 0.953 360 R CB -0.433 29.920 30.300 0.087 0.000 0.860 360 R HN 0.374 nan 8.270 nan 0.000 0.438 361 D N 0.365 120.765 120.400 -0.000 0.000 2.117 361 D HA -0.132 4.507 4.640 -0.001 0.000 0.197 361 D C 1.894 178.153 176.300 -0.069 0.000 0.987 361 D CA 1.174 55.173 54.000 -0.001 0.000 0.829 361 D CB -0.187 40.642 40.800 0.048 0.000 0.961 361 D HN 0.266 nan 8.370 nan 0.000 0.460 362 I N -0.290 120.215 120.570 -0.110 0.000 2.286 362 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 362 I C 2.255 178.385 176.117 0.023 0.000 1.115 362 I CA 0.742 61.976 61.300 -0.110 0.000 1.392 362 I CB -0.250 37.656 38.000 -0.157 0.000 1.065 362 I HN 0.090 nan 8.210 nan 0.000 0.418 363 W N 1.417 122.761 121.300 0.073 0.000 2.408 363 W HA -0.083 4.577 4.660 -0.001 0.000 0.311 363 W C 2.783 179.412 176.519 0.183 0.000 1.190 363 W CA 0.416 57.897 57.345 0.225 0.000 1.321 363 W CB -1.171 28.551 29.460 0.437 0.000 1.143 363 W HN 0.191 nan 8.180 nan 0.000 0.501 364 Q N 0.423 120.437 119.800 0.357 0.000 2.096 364 Q HA -0.216 4.123 4.340 -0.001 0.000 0.208 364 Q C 2.227 178.241 176.000 0.024 0.000 0.993 364 Q CA 1.746 57.624 55.803 0.124 0.000 0.862 364 Q CB -1.208 27.592 28.738 0.105 0.000 0.915 364 Q HN 0.380 nan 8.270 nan 0.000 0.416 365 L N 1.005 122.220 121.223 -0.014 0.000 2.187 365 L HA -0.220 4.120 4.340 -0.001 0.000 0.213 365 L C 2.416 179.240 176.870 -0.078 0.000 1.100 365 L CA 0.922 55.714 54.840 -0.080 0.000 0.765 365 L CB -0.570 41.389 42.059 -0.168 0.000 0.904 365 L HN 0.262 nan 8.230 nan 0.000 0.437 366 Q N -0.036 119.744 119.800 -0.033 0.000 2.224 366 Q HA -0.091 4.248 4.340 -0.001 0.000 0.203 366 Q C 2.276 178.284 176.000 0.013 0.000 0.970 366 Q CA 1.158 56.939 55.803 -0.037 0.000 0.865 366 Q CB -0.056 28.662 28.738 -0.033 0.000 0.922 366 Q HN 0.590 nan 8.270 nan 0.000 0.445 367 L N -0.205 121.000 121.223 -0.031 0.000 2.084 367 L HA -0.043 4.297 4.340 -0.001 0.000 0.202 367 L C 2.558 179.430 176.870 0.004 0.000 1.074 367 L CA 0.680 55.494 54.840 -0.044 0.000 0.757 367 L CB -0.523 41.437 42.059 -0.166 0.000 0.918 367 L HN 0.118 nan 8.230 nan 0.000 0.444 368 R N 0.256 120.759 120.500 0.004 0.000 2.103 368 R HA -0.183 4.157 4.340 -0.001 0.000 0.242 368 R C 2.158 178.507 176.300 0.082 0.000 1.142 368 R CA 1.623 57.749 56.100 0.043 0.000 0.960 368 R CB -0.479 29.852 30.300 0.053 0.000 0.858 368 R HN 0.369 nan 8.270 nan 0.000 0.439 369 M N 0.422 120.040 119.600 0.031 0.000 2.476 369 M HA -0.101 4.378 4.480 -0.001 0.000 0.262 369 M C 2.319 178.731 176.300 0.187 0.000 1.079 369 M CA 1.236 56.582 55.300 0.076 0.000 1.104 369 M CB 0.028 32.452 32.600 -0.294 0.000 1.409 369 M HN 0.190 nan 8.290 nan 0.000 0.467 370 S N -0.071 115.686 115.700 0.094 0.000 2.371 370 S HA 0.038 4.507 4.470 -0.001 0.000 0.221 370 S C 1.101 175.729 174.600 0.046 0.000 1.036 370 S CA -0.036 58.213 58.200 0.082 0.000 0.965 370 S CB -0.209 63.036 63.200 0.076 0.000 0.845 370 S HN 0.333 nan 8.310 nan 0.000 0.475 371 R N 1.927 122.448 120.500 0.036 0.000 2.502 371 R HA 0.139 4.478 4.340 -0.001 0.000 0.292 371 R C -0.260 176.008 176.300 -0.054 0.000 0.998 371 R CA -0.113 55.984 56.100 -0.004 0.000 1.056 371 R CB 0.291 30.593 30.300 0.003 0.000 0.939 371 R HN 0.240 nan 8.270 nan 0.000 0.411 372 R N 3.518 123.943 120.500 -0.125 0.000 3.688 372 R HA -0.003 4.336 4.340 -0.001 0.000 0.194 372 R C 0.014 176.170 176.300 -0.240 0.000 1.677 372 R CA 0.085 56.024 56.100 -0.268 0.000 1.351 372 R CB -0.387 29.745 30.300 -0.281 0.000 1.338 372 R HN 0.587 nan 8.270 nan 0.000 0.731 373 Q N -0.384 119.303 119.800 -0.189 0.000 2.395 373 Q HA 0.173 4.513 4.340 -0.001 0.000 0.271 373 Q C 0.914 176.809 176.000 -0.175 0.000 1.026 373 Q CA 0.361 56.095 55.803 -0.116 0.000 0.900 373 Q CB 0.825 29.555 28.738 -0.015 0.000 1.266 373 Q HN 0.583 nan 8.270 nan 0.000 0.430 374 G N 1.766 110.513 108.800 -0.089 0.000 3.372 374 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.178 374 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.178 374 G C 0.229 175.117 174.900 -0.020 0.000 1.817 374 G CA -0.059 45.002 45.100 -0.065 0.000 0.996 374 G HN 0.732 nan 8.290 nan 0.000 0.559 375 K N 1.000 121.451 120.400 0.086 0.000 2.442 375 K HA -0.029 4.290 4.320 -0.001 0.000 0.198 375 K C 1.893 178.651 176.600 0.263 0.000 1.042 375 K CA 0.476 56.905 56.287 0.237 0.000 0.958 375 K CB -0.164 32.482 32.500 0.243 0.000 0.766 375 K HN 0.408 nan 8.250 nan 0.000 0.474 376 R N 0.795 121.383 120.500 0.147 0.000 2.237 376 R HA 0.056 4.396 4.340 -0.001 0.000 0.219 376 R C 2.301 178.709 176.300 0.179 0.000 1.080 376 R CA 0.871 57.064 56.100 0.156 0.000 0.995 376 R CB -0.638 29.726 30.300 0.106 0.000 0.875 376 R HN 0.260 nan 8.270 nan 0.000 0.462 377 A N 1.541 124.416 122.820 0.092 0.000 1.917 377 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 377 A C 1.681 179.367 177.584 0.170 0.000 1.182 377 A CA 1.242 53.303 52.037 0.041 0.000 0.633 377 A CB -0.876 17.873 19.000 -0.419 0.000 0.819 377 A HN 0.453 nan 8.150 nan 0.000 0.448 378 W N 0.054 121.496 121.300 0.238 0.000 2.318 378 W HA -0.225 4.434 4.660 -0.001 0.000 0.313 378 W C 2.374 178.988 176.519 0.158 0.000 1.221 378 W CA 1.835 59.319 57.345 0.231 0.000 1.266 378 W CB -0.223 29.330 29.460 0.154 0.000 1.150 378 W HN 0.370 nan 8.180 nan 0.000 0.496 379 K N 0.222 120.838 120.400 0.361 0.000 2.044 379 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 379 K C 1.895 178.629 176.600 0.224 0.000 1.049 379 K CA 1.764 58.194 56.287 0.240 0.000 0.927 379 K CB -0.537 32.081 32.500 0.196 0.000 0.713 379 K HN 0.055 nan 8.250 nan 0.000 0.443 380 L N 1.008 122.382 121.223 0.251 0.000 1.989 380 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 380 L C 2.288 179.245 176.870 0.145 0.000 1.071 380 L CA 1.162 56.153 54.840 0.252 0.000 0.749 380 L CB -0.708 41.546 42.059 0.325 0.000 0.890 380 L HN 0.302 nan 8.230 nan 0.000 0.431 381 L N -0.109 121.166 121.223 0.088 0.000 2.197 381 L HA -0.276 4.064 4.340 -0.001 0.000 0.215 381 L C 2.409 179.158 176.870 -0.203 0.000 1.095 381 L CA 1.911 56.578 54.840 -0.288 0.000 0.764 381 L CB -0.933 41.112 42.059 -0.023 0.000 0.897 381 L HN 0.526 nan 8.230 nan 0.000 0.436 382 E N -1.870 118.352 120.200 0.037 0.000 2.250 382 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 382 E C 0.820 177.487 176.600 0.111 0.000 0.986 382 E CA -0.220 56.221 56.400 0.069 0.000 0.849 382 E CB 0.035 29.791 29.700 0.093 0.000 0.797 382 E HN 0.434 nan 8.360 nan 0.000 0.482 383 H N 1.470 120.592 119.070 0.087 0.000 3.092 383 H HA -0.049 4.506 4.556 -0.001 0.000 0.332 383 H C -1.527 173.872 175.328 0.119 0.000 1.029 383 H CA -0.372 55.742 56.048 0.110 0.000 1.376 383 H CB 1.229 31.074 29.762 0.138 0.000 1.329 383 H HN 0.156 nan 8.280 nan 0.000 0.598 384 P HA -0.150 nan 4.420 nan 0.000 0.215 384 P C 1.058 178.512 177.300 0.255 0.000 1.153 384 P CA 1.206 64.410 63.100 0.173 0.000 0.853 384 P CB 0.448 32.196 31.700 0.081 0.000 0.788 385 K N -1.029 119.624 120.400 0.422 0.000 2.459 385 K HA 0.024 4.343 4.320 -0.001 0.000 0.193 385 K C 1.760 178.418 176.600 0.097 0.000 1.030 385 K CA -0.025 56.368 56.287 0.178 0.000 1.026 385 K CB -1.194 31.352 32.500 0.076 0.000 0.809 385 K HN 0.182 nan 8.250 nan 0.000 0.504 386 F N 1.879 121.855 119.950 0.043 0.000 2.154 386 F HA -0.290 4.236 4.527 -0.001 0.000 0.301 386 F C 2.196 177.985 175.800 -0.017 0.000 1.087 386 F CA 1.515 59.501 58.000 -0.024 0.000 1.274 386 F CB 0.050 39.064 39.000 0.025 0.000 1.009 386 F HN -0.068 nan 8.300 nan 0.000 0.485 387 R N 1.219 121.707 120.500 -0.020 0.000 2.083 387 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 387 R C 2.317 178.465 176.300 -0.254 0.000 1.137 387 R CA 1.832 57.836 56.100 -0.160 0.000 0.951 387 R CB -1.379 28.903 30.300 -0.030 0.000 0.851 387 R HN 0.403 nan 8.270 nan 0.000 0.434 388 A N 0.117 122.802 122.820 -0.226 0.000 1.877 388 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 388 A C 2.385 179.879 177.584 -0.151 0.000 1.186 388 A CA 1.920 53.790 52.037 -0.278 0.000 0.620 388 A CB -1.190 17.726 19.000 -0.139 0.000 0.822 388 A HN 0.456 nan 8.150 nan 0.000 0.443 389 A N -1.208 121.501 122.820 -0.184 0.000 1.903 389 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 389 A C 2.177 179.569 177.584 -0.321 0.000 1.191 389 A CA 2.026 53.922 52.037 -0.234 0.000 0.638 389 A CB -0.985 17.852 19.000 -0.272 0.000 0.823 389 A HN 0.827 nan 8.150 nan 0.000 0.451 390 Y N 0.962 120.889 120.300 -0.621 0.000 2.114 390 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 390 Y C 1.899 177.611 175.900 -0.313 0.000 1.143 390 Y CA 2.092 59.836 58.100 -0.593 0.000 1.135 390 Y CB -0.357 37.590 38.460 -0.855 0.000 0.980 390 Y HN 0.346 nan 8.280 nan 0.000 0.499 391 D N 0.101 120.321 120.400 -0.300 0.000 2.221 391 D HA -0.176 4.464 4.640 -0.001 0.000 0.204 391 D C 2.041 178.299 176.300 -0.070 0.000 0.982 391 D CA 1.370 55.217 54.000 -0.255 0.000 0.857 391 D CB -0.312 40.261 40.800 -0.378 0.000 0.934 391 D HN 0.442 nan 8.370 nan 0.000 0.475 392 L N -0.010 121.204 121.223 -0.016 0.000 2.102 392 L HA 0.057 4.397 4.340 -0.001 0.000 0.202 392 L C 1.982 178.671 176.870 -0.302 0.000 1.076 392 L CA 0.940 55.714 54.840 -0.110 0.000 0.761 392 L CB -0.550 41.409 42.059 -0.166 0.000 0.921 392 L HN -0.033 nan 8.230 nan 0.000 0.444 393 L N 0.086 121.100 121.223 -0.347 0.000 2.187 393 L HA -0.103 4.236 4.340 -0.001 0.000 0.213 393 L C 2.363 179.056 176.870 -0.296 0.000 1.100 393 L CA 1.793 56.443 54.840 -0.317 0.000 0.765 393 L CB -0.794 41.084 42.059 -0.302 0.000 0.904 393 L HN 0.330 nan 8.230 nan 0.000 0.437 394 A N -0.409 122.175 122.820 -0.394 0.000 1.835 394 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 394 A C 2.056 179.538 177.584 -0.169 0.000 1.199 394 A CA 2.036 53.867 52.037 -0.344 0.000 0.615 394 A CB -0.988 17.777 19.000 -0.392 0.000 0.838 394 A HN 0.366 nan 8.150 nan 0.000 0.444 395 L N -0.378 120.767 121.223 -0.130 0.000 1.971 395 L HA -0.186 4.153 4.340 -0.001 0.000 0.215 395 L C 2.595 179.440 176.870 -0.043 0.000 1.072 395 L CA 2.130 56.928 54.840 -0.071 0.000 0.758 395 L CB -1.090 40.927 42.059 -0.070 0.000 0.889 395 L HN 0.359 nan 8.230 nan 0.000 0.433 396 R N -0.963 119.484 120.500 -0.088 0.000 2.153 396 R HA -0.271 4.068 4.340 -0.001 0.000 0.252 396 R C 2.145 178.478 176.300 0.055 0.000 1.158 396 R CA 1.627 57.727 56.100 -0.001 0.000 0.975 396 R CB -0.533 29.705 30.300 -0.103 0.000 0.871 396 R HN 0.478 nan 8.270 nan 0.000 0.450 397 A N 0.227 123.047 122.820 0.001 0.000 1.929 397 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 397 A C 1.954 179.554 177.584 0.027 0.000 1.176 397 A CA 1.365 53.415 52.037 0.023 0.000 0.628 397 A CB -0.254 18.750 19.000 0.006 0.000 0.816 397 A HN 0.329 nan 8.150 nan 0.000 0.444 398 E N 0.048 120.253 120.200 0.008 0.000 2.106 398 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 398 E C 1.898 178.511 176.600 0.022 0.000 0.984 398 E CA 1.721 58.126 56.400 0.008 0.000 0.806 398 E CB -0.177 29.517 29.700 -0.010 0.000 0.750 398 E HN 0.493 nan 8.360 nan 0.000 0.458 399 V N -1.333 118.608 119.914 0.045 0.000 2.446 399 V HA -0.041 4.079 4.120 -0.001 0.000 0.244 399 V C 1.605 177.729 176.094 0.051 0.000 1.039 399 V CA 1.590 63.921 62.300 0.053 0.000 1.045 399 V CB -0.615 31.263 31.823 0.092 0.000 0.681 399 V HN 0.152 nan 8.190 nan 0.000 0.459 400 E N 0.197 120.447 120.200 0.083 0.000 2.478 400 E HA 0.039 4.388 4.350 -0.001 0.000 0.198 400 E C 0.628 177.255 176.600 0.045 0.000 1.046 400 E CA 0.116 56.556 56.400 0.066 0.000 0.870 400 E CB -0.221 29.548 29.700 0.115 0.000 0.818 400 E HN 0.515 nan 8.360 nan 0.000 0.527 401 R N 1.157 121.681 120.500 0.040 0.000 3.502 401 R HA -0.205 4.135 4.340 -0.001 0.000 0.266 401 R C -0.361 175.959 176.300 0.033 0.000 1.077 401 R CA 0.492 56.610 56.100 0.029 0.000 0.718 401 R CB -2.284 28.028 30.300 0.019 0.000 1.120 401 R HN 0.361 nan 8.270 nan 0.000 0.457 402 N N -0.917 117.810 118.700 0.045 0.000 2.518 402 N HA 0.359 5.099 4.740 -0.001 0.000 0.283 402 N C 0.963 176.501 175.510 0.045 0.000 1.119 402 N CA 0.379 53.457 53.050 0.048 0.000 0.983 402 N CB 1.141 39.667 38.487 0.065 0.000 1.139 402 N HN 0.197 nan 8.380 nan 0.000 0.465 403 A N 2.689 125.534 122.820 0.041 0.000 1.901 403 A HA -0.071 4.249 4.320 -0.001 0.000 0.210 403 A C 1.855 179.469 177.584 0.049 0.000 1.208 403 A CA 0.600 52.663 52.037 0.043 0.000 0.644 403 A CB -0.746 18.275 19.000 0.035 0.000 0.863 403 A HN 0.951 nan 8.150 nan 0.000 0.454 404 E N 0.421 120.649 120.200 0.046 0.000 2.082 404 E HA -0.271 4.079 4.350 -0.001 0.000 0.215 404 E C 1.907 178.545 176.600 0.063 0.000 1.048 404 E CA 1.926 58.355 56.400 0.048 0.000 0.869 404 E CB -0.385 29.342 29.700 0.044 0.000 0.773 404 E HN 0.551 nan 8.360 nan 0.000 0.466 405 L N 0.299 121.563 121.223 0.069 0.000 2.042 405 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 405 L C 2.982 179.901 176.870 0.081 0.000 1.076 405 L CA 1.662 56.548 54.840 0.077 0.000 0.749 405 L CB -0.561 41.542 42.059 0.073 0.000 0.893 405 L HN 0.399 nan 8.230 nan 0.000 0.432 406 Q N -0.063 119.779 119.800 0.070 0.000 2.368 406 Q HA -0.264 4.075 4.340 -0.001 0.000 0.210 406 Q C 2.175 178.237 176.000 0.103 0.000 0.982 406 Q CA 1.380 57.225 55.803 0.071 0.000 0.884 406 Q CB 0.111 28.883 28.738 0.056 0.000 0.933 406 Q HN 0.338 nan 8.270 nan 0.000 0.460 407 R N -0.288 120.278 120.500 0.111 0.000 2.057 407 R HA -0.006 4.333 4.340 -0.001 0.000 0.224 407 R C 2.137 178.568 176.300 0.219 0.000 1.136 407 R CA 0.761 56.945 56.100 0.140 0.000 0.968 407 R CB -0.103 30.256 30.300 0.098 0.000 0.863 407 R HN 0.259 nan 8.270 nan 0.000 0.433 408 L N 0.642 121.993 121.223 0.214 0.000 2.349 408 L HA -0.137 4.202 4.340 -0.001 0.000 0.220 408 L C 2.149 179.327 176.870 0.513 0.000 1.130 408 L CA 0.703 55.757 54.840 0.357 0.000 0.791 408 L CB -0.481 41.757 42.059 0.299 0.000 0.918 408 L HN 0.135 nan 8.230 nan 0.000 0.444 409 V N 0.015 120.124 119.914 0.326 0.000 2.407 409 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 409 V C 2.597 178.920 176.094 0.381 0.000 1.041 409 V CA 1.570 64.055 62.300 0.308 0.000 1.040 409 V CB -0.234 31.654 31.823 0.108 0.000 0.671 409 V HN 0.386 nan 8.190 nan 0.000 0.455 410 K N -1.334 119.239 120.400 0.288 0.000 2.057 410 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 410 K C 1.943 178.698 176.600 0.258 0.000 1.050 410 K CA 1.739 58.166 56.287 0.232 0.000 0.935 410 K CB -0.243 32.357 32.500 0.167 0.000 0.715 410 K HN 0.515 nan 8.250 nan 0.000 0.439 411 W N 0.303 121.685 121.300 0.136 0.000 2.322 411 W HA -0.226 4.434 4.660 -0.001 0.000 0.326 411 W C 1.442 178.017 176.519 0.094 0.000 1.224 411 W CA 1.774 59.149 57.345 0.051 0.000 1.257 411 W CB -0.698 28.734 29.460 -0.047 0.000 1.174 411 W HN 0.129 nan 8.180 nan 0.000 0.460 412 W N 0.642 122.271 121.300 0.549 0.000 2.341 412 W HA -0.112 4.547 4.660 -0.001 0.000 0.283 412 W C 2.543 179.136 176.519 0.123 0.000 1.215 412 W CA 1.652 59.235 57.345 0.397 0.000 1.211 412 W CB -0.958 28.867 29.460 0.609 0.000 1.131 412 W HN 0.093 nan 8.180 nan 0.000 0.552 413 G N 0.132 109.148 108.800 0.360 0.000 2.422 413 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 413 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 413 G C 1.237 176.129 174.900 -0.013 0.000 1.146 413 G CA 1.191 46.378 45.100 0.145 0.000 0.769 413 G HN 0.350 nan 8.290 nan 0.000 0.547 414 E N -0.420 119.723 120.200 -0.095 0.000 2.060 414 E HA 0.016 4.365 4.350 -0.001 0.000 0.189 414 E C 2.065 178.488 176.600 -0.296 0.000 0.974 414 E CA 0.333 56.615 56.400 -0.197 0.000 0.808 414 E CB -0.278 29.275 29.700 -0.245 0.000 0.768 414 E HN 0.394 nan 8.360 nan 0.000 0.453 415 F N 2.850 122.401 119.950 -0.665 0.000 2.373 415 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 415 F C 2.297 177.834 175.800 -0.439 0.000 1.080 415 F CA 1.639 59.180 58.000 -0.766 0.000 1.417 415 F CB 0.036 38.202 39.000 -1.391 0.000 1.070 415 F HN -0.041 nan 8.300 nan 0.000 0.546 416 Q N 0.109 119.750 119.800 -0.265 0.000 2.408 416 Q HA 0.044 4.383 4.340 -0.001 0.000 0.205 416 Q C 1.162 177.027 176.000 -0.226 0.000 0.919 416 Q CA 1.228 56.901 55.803 -0.216 0.000 0.932 416 Q CB -0.031 28.732 28.738 0.042 0.000 1.058 416 Q HN 0.390 nan 8.270 nan 0.000 0.517 417 V N -3.495 116.290 119.914 -0.215 0.000 3.556 417 V HA 0.326 4.445 4.120 -0.001 0.000 0.287 417 V C 0.823 176.813 176.094 -0.173 0.000 1.422 417 V CA -0.422 61.783 62.300 -0.158 0.000 1.038 417 V CB 0.709 32.468 31.823 -0.107 0.000 0.850 417 V HN 0.086 nan 8.190 nan 0.000 0.437 418 S N 1.066 116.619 115.700 -0.244 0.000 2.617 418 S HA 0.734 5.204 4.470 -0.001 0.000 0.259 418 S C 0.500 174.993 174.600 -0.179 0.000 1.301 418 S CA 0.334 58.407 58.200 -0.211 0.000 0.984 418 S CB 1.063 64.108 63.200 -0.259 0.000 0.954 418 S HN 0.968 nan 8.310 nan 0.000 0.572 419 A N 1.159 123.909 122.820 -0.116 0.000 2.282 419 A HA 0.613 4.933 4.320 -0.001 0.000 0.319 419 A C -1.915 175.653 177.584 -0.027 0.000 1.121 419 A CA -1.681 50.315 52.037 -0.069 0.000 0.836 419 A CB -0.138 18.835 19.000 -0.045 0.000 1.146 419 A HN 0.487 nan 8.150 nan 0.000 0.494 420 P HA -0.145 nan 4.420 nan 0.000 0.217 420 P C -1.505 175.861 177.300 0.110 0.000 1.151 420 P CA 1.734 64.912 63.100 0.129 0.000 0.849 420 P CB -0.800 30.917 31.700 0.028 0.000 0.787 421 P HA -0.159 nan 4.420 nan 0.000 0.211 421 P C 1.219 178.545 177.300 0.043 0.000 1.179 421 P CA 1.572 64.694 63.100 0.037 0.000 0.910 421 P CB -0.487 31.218 31.700 0.010 0.000 0.785 422 D N -0.419 119.986 120.400 0.009 0.000 2.106 422 D HA -0.207 4.433 4.640 -0.001 0.000 0.191 422 D C 2.110 178.409 176.300 -0.001 0.000 0.997 422 D CA 1.288 55.281 54.000 -0.011 0.000 0.834 422 D CB -0.939 39.829 40.800 -0.054 0.000 0.956 422 D HN 0.302 nan 8.370 nan 0.000 0.448 423 Q N 0.484 120.267 119.800 -0.028 0.000 2.077 423 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 423 Q C 2.206 178.314 176.000 0.180 0.000 0.989 423 Q CA 1.404 57.171 55.803 -0.061 0.000 0.853 423 Q CB -0.109 28.469 28.738 -0.268 0.000 0.907 423 Q HN 0.251 nan 8.270 nan 0.000 0.418 424 K N -0.138 120.443 120.400 0.302 0.000 2.015 424 K HA -0.242 4.078 4.320 -0.001 0.000 0.220 424 K C 2.091 178.815 176.600 0.207 0.000 1.055 424 K CA 1.676 58.162 56.287 0.332 0.000 0.951 424 K CB -0.618 32.006 32.500 0.206 0.000 0.725 424 K HN 0.353 nan 8.250 nan 0.000 0.449 425 G N 1.094 109.970 108.800 0.127 0.000 2.529 425 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.219 425 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.219 425 G C 1.424 176.382 174.900 0.097 0.000 1.177 425 G CA 1.551 46.705 45.100 0.090 0.000 0.773 425 G HN 0.326 nan 8.290 nan 0.000 0.573 426 M N -0.082 119.576 119.600 0.096 0.000 2.426 426 M HA 0.069 4.549 4.480 -0.001 0.000 0.261 426 M C 1.119 177.518 176.300 0.166 0.000 1.068 426 M CA 0.494 55.867 55.300 0.121 0.000 1.066 426 M CB -0.287 32.343 32.600 0.049 0.000 1.399 426 M HN 0.105 nan 8.290 nan 0.000 0.449 427 L N 0.000 121.301 121.223 0.130 0.000 2.949 427 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 427 L CA 0.000 54.890 54.840 0.084 0.000 0.813 427 L CB 0.000 42.116 42.059 0.094 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502