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 3fh6_1_F DATA FIRST_RESID 41 DATA SEQUENCE LFAITTLILS SAGLYIXXXX XXXXXXYVYP GMAGMGLFVL FPLVCTIAIA DATA SEQUENCE FTNYSSTNQL TFERAQEVLL DRSXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XKNFTRVFTD EGIQKPFLAI FVWTVVFSLI DATA SEQUENCE TVFLTVAVGM VLACLVQWEA LRGKAVYRVL LILPYAVPSF ISILIFKGLF DATA SEQUENCE NQSFGEINMM LSALFGVKPA WFSDPTTART MLIIVNTWLG YPYMMILCMG DATA SEQUENCE LLKAIPDDLY EASAMDGAGP FQNFFKITLP LLIKPLTPLM IASFAFNFNN DATA SEQUENCE FVLIQLLTNG GPDRLGTTTP AGYTDLLVNY TYRIAFEGGG GQDFGLAAAI DATA SEQUENCE ATLIFLLVGA LAIVNLKATR MKFD 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 41 L HA 0.000 nan 4.340 nan 0.000 0.249 41 L C 0.000 177.004 176.870 0.224 0.000 1.165 41 L CA 0.000 54.962 54.840 0.203 0.000 0.813 41 L CB 0.000 42.200 42.059 0.234 0.000 0.961 42 F N 2.159 122.185 119.950 0.127 0.000 2.115 42 F HA -0.298 4.229 4.527 0.000 0.000 0.300 42 F C 2.241 178.021 175.800 -0.033 0.000 1.092 42 F CA 2.349 60.354 58.000 0.007 0.000 1.245 42 F CB -0.032 38.962 39.000 -0.009 0.000 0.995 42 F HN 0.191 nan 8.300 nan 0.000 0.481 43 A N 0.812 123.671 122.820 0.065 0.000 1.927 43 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 43 A C 2.247 179.759 177.584 -0.120 0.000 1.185 43 A CA 2.203 54.226 52.037 -0.023 0.000 0.639 43 A CB -1.251 17.782 19.000 0.055 0.000 0.820 43 A HN 0.548 nan 8.150 nan 0.000 0.451 44 I N -1.415 119.115 120.570 -0.067 0.000 2.099 44 I HA -0.253 3.917 4.170 -0.000 0.000 0.239 44 I C 2.793 178.830 176.117 -0.134 0.000 1.066 44 I CA 1.994 63.259 61.300 -0.058 0.000 1.324 44 I CB -0.763 37.248 38.000 0.018 0.000 1.037 44 I HN 0.427 nan 8.210 nan 0.000 0.401 45 T N -0.669 113.750 114.554 -0.225 0.000 2.652 45 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 45 T C 1.990 176.478 174.700 -0.353 0.000 1.039 45 T CA 2.500 64.420 62.100 -0.301 0.000 1.153 45 T CB -0.360 68.186 68.868 -0.537 0.000 0.863 45 T HN 0.338 nan 8.240 nan 0.000 0.428 46 T N 0.967 115.192 114.554 -0.549 0.000 2.897 46 T HA -0.032 4.318 4.350 -0.000 0.000 0.271 46 T C 1.834 176.409 174.700 -0.208 0.000 1.084 46 T CA 1.274 63.127 62.100 -0.411 0.000 1.123 46 T CB -0.515 68.047 68.868 -0.510 0.000 0.865 46 T HN 0.392 nan 8.240 nan 0.000 0.496 47 L N 1.062 122.181 121.223 -0.172 0.000 1.961 47 L HA -0.000 4.340 4.340 -0.000 0.000 0.210 47 L C 2.393 179.227 176.870 -0.059 0.000 1.072 47 L CA 2.086 56.874 54.840 -0.087 0.000 0.749 47 L CB -0.423 41.598 42.059 -0.063 0.000 0.889 47 L HN 0.486 nan 8.230 nan 0.000 0.432 48 I N -2.564 117.969 120.570 -0.061 0.000 2.163 48 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 48 I C 2.389 178.486 176.117 -0.034 0.000 1.085 48 I CA 1.353 62.631 61.300 -0.036 0.000 1.347 48 I CB -0.732 37.249 38.000 -0.032 0.000 1.044 48 I HN 0.200 nan 8.210 nan 0.000 0.408 49 L N 1.392 122.578 121.223 -0.061 0.000 2.013 49 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 49 L C 3.020 179.877 176.870 -0.021 0.000 1.073 49 L CA 2.286 57.097 54.840 -0.048 0.000 0.753 49 L CB -1.148 40.862 42.059 -0.081 0.000 0.890 49 L HN 0.508 nan 8.230 nan 0.000 0.432 50 S N -1.593 114.089 115.700 -0.029 0.000 2.359 50 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 50 S C 2.338 176.955 174.600 0.028 0.000 1.039 50 S CA 1.978 60.175 58.200 -0.005 0.000 1.042 50 S CB -0.401 62.791 63.200 -0.013 0.000 0.915 50 S HN 0.466 nan 8.310 nan 0.000 0.439 51 S N 0.775 116.499 115.700 0.039 0.000 2.353 51 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 51 S C 2.202 176.894 174.600 0.153 0.000 1.035 51 S CA 1.344 59.605 58.200 0.101 0.000 1.025 51 S CB -0.840 62.418 63.200 0.098 0.000 0.902 51 S HN 0.735 nan 8.310 nan 0.000 0.440 52 A N 1.065 123.930 122.820 0.075 0.000 1.883 52 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 52 A C 2.308 179.935 177.584 0.071 0.000 1.186 52 A CA 2.001 54.065 52.037 0.045 0.000 0.624 52 A CB -1.581 17.415 19.000 -0.007 0.000 0.822 52 A HN 0.562 nan 8.150 nan 0.000 0.444 53 G N -0.359 108.472 108.800 0.051 0.000 2.480 53 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 53 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 53 G C 1.615 176.553 174.900 0.064 0.000 1.200 53 G CA 1.080 46.207 45.100 0.045 0.000 0.782 53 G HN 0.409 nan 8.290 nan 0.000 0.554 54 L N -1.188 120.074 121.223 0.066 0.000 2.046 54 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 54 L C 2.592 179.515 176.870 0.088 0.000 1.077 54 L CA 1.153 56.024 54.840 0.052 0.000 0.747 54 L CB -0.357 41.714 42.059 0.021 0.000 0.896 54 L HN 0.242 nan 8.230 nan 0.000 0.432 55 Y N 0.795 121.092 120.300 -0.005 0.000 2.014 55 Y HA -0.229 4.321 4.550 -0.000 0.000 0.270 55 Y C 1.671 177.569 175.900 -0.003 0.000 1.145 55 Y CA 1.236 59.333 58.100 -0.004 0.000 1.106 55 Y CB -0.546 37.911 38.460 -0.005 0.000 0.968 55 Y HN 0.101 nan 8.280 nan 0.000 0.484 68 V N -0.246 119.677 119.914 0.016 0.000 2.270 68 V HA 0.038 4.158 4.120 -0.000 0.000 0.245 68 V C 2.612 178.712 176.094 0.011 0.000 1.043 68 V CA 4.211 66.518 62.300 0.012 0.000 1.014 68 V CB -1.809 30.021 31.823 0.012 0.000 0.645 68 V HN 2.657 nan 8.190 nan 0.000 0.447 69 Y N -0.828 119.481 120.300 0.015 0.000 2.081 69 Y HA -0.164 4.386 4.550 -0.000 0.000 0.280 69 Y C 1.276 177.184 175.900 0.013 0.000 1.163 69 Y CA 3.568 61.676 58.100 0.013 0.000 1.135 69 Y CB -2.284 36.187 38.460 0.017 0.000 0.970 69 Y HN 0.475 nan 8.280 nan 0.000 0.498 70 P HA -0.162 nan 4.420 nan 0.000 0.216 70 P C 2.102 179.406 177.300 0.007 0.000 1.157 70 P CA 3.023 66.130 63.100 0.013 0.000 0.880 70 P CB -1.022 30.686 31.700 0.012 0.000 0.791 71 G N -1.181 107.621 108.800 0.002 0.000 2.480 71 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 71 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 71 G C 1.566 176.464 174.900 -0.002 0.000 1.200 71 G CA 1.620 46.716 45.100 -0.006 0.000 0.782 71 G HN 0.228 nan 8.290 nan 0.000 0.554 72 M N 1.322 120.926 119.600 0.006 0.000 2.213 72 M HA 0.052 4.532 4.480 -0.000 0.000 0.263 72 M C 2.984 179.299 176.300 0.026 0.000 1.062 72 M CA 0.924 56.232 55.300 0.013 0.000 1.105 72 M CB -1.338 31.270 32.600 0.013 0.000 1.385 72 M HN 0.336 nan 8.290 nan 0.000 0.417 73 A N 0.169 123.004 122.820 0.026 0.000 1.903 73 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 73 A C 2.432 180.061 177.584 0.075 0.000 1.191 73 A CA 2.301 54.362 52.037 0.040 0.000 0.638 73 A CB -1.597 17.421 19.000 0.030 0.000 0.823 73 A HN 0.513 nan 8.150 nan 0.000 0.451 74 G N -1.058 107.773 108.800 0.050 0.000 2.440 74 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 74 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 74 G C 1.665 176.614 174.900 0.080 0.000 1.154 74 G CA 1.342 46.465 45.100 0.038 0.000 0.767 74 G HN 0.512 nan 8.290 nan 0.000 0.552 75 M N 0.670 120.301 119.600 0.051 0.000 2.067 75 M HA 0.018 4.498 4.480 -0.000 0.000 0.260 75 M C 2.687 179.062 176.300 0.125 0.000 1.069 75 M CA 1.984 57.327 55.300 0.072 0.000 1.117 75 M CB -0.375 32.249 32.600 0.040 0.000 1.334 75 M HN 0.245 nan 8.290 nan 0.000 0.407 76 G N 0.346 109.211 108.800 0.109 0.000 2.418 76 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 76 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 76 G C 1.306 176.318 174.900 0.188 0.000 1.158 76 G CA 0.699 45.873 45.100 0.123 0.000 0.771 76 G HN 0.377 nan 8.290 nan 0.000 0.545 77 L N -0.507 120.839 121.223 0.206 0.000 1.988 77 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 77 L C 2.613 179.697 176.870 0.357 0.000 1.071 77 L CA 1.490 56.475 54.840 0.243 0.000 0.744 77 L CB -0.681 41.528 42.059 0.251 0.000 0.893 77 L HN 0.189 nan 8.230 nan 0.000 0.433 78 F N -1.322 118.710 119.950 0.137 0.000 2.039 78 F HA -0.157 4.370 4.527 -0.000 0.000 0.294 78 F C 2.308 178.179 175.800 0.119 0.000 1.130 78 F CA 1.679 59.758 58.000 0.131 0.000 1.189 78 F CB -1.178 37.869 39.000 0.078 0.000 0.983 78 F HN -0.133 nan 8.300 nan 0.000 0.471 79 V N -0.314 119.771 119.914 0.285 0.000 2.239 79 V HA -0.237 3.883 4.120 -0.000 0.000 0.242 79 V C 2.304 178.473 176.094 0.125 0.000 1.038 79 V CA 1.369 63.767 62.300 0.163 0.000 1.002 79 V CB -1.000 30.895 31.823 0.119 0.000 0.641 79 V HN 0.147 nan 8.190 nan 0.000 0.449 80 L N -0.728 120.577 121.223 0.137 0.000 1.994 80 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 80 L C 2.265 179.216 176.870 0.135 0.000 1.071 80 L CA 2.017 56.926 54.840 0.114 0.000 0.745 80 L CB -1.274 40.851 42.059 0.110 0.000 0.892 80 L HN 0.332 nan 8.230 nan 0.000 0.431 81 F N 1.217 121.192 119.950 0.043 0.000 2.065 81 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 81 F C -0.394 175.417 175.800 0.019 0.000 1.112 81 F CA 1.592 59.612 58.000 0.033 0.000 1.212 81 F CB -1.798 37.232 39.000 0.049 0.000 0.975 81 F HN 0.102 nan 8.300 nan 0.000 0.476 82 P HA -0.210 nan 4.420 nan 0.000 0.216 82 P C 2.169 179.337 177.300 -0.221 0.000 1.153 82 P CA 1.435 64.385 63.100 -0.251 0.000 0.858 82 P CB -0.096 31.560 31.700 -0.073 0.000 0.789 83 L N -0.820 120.334 121.223 -0.115 0.000 2.013 83 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 83 L C 2.360 179.155 176.870 -0.125 0.000 1.073 83 L CA 2.018 56.803 54.840 -0.093 0.000 0.753 83 L CB -1.703 40.328 42.059 -0.048 0.000 0.890 83 L HN -0.069 nan 8.230 nan 0.000 0.432 84 V N -0.666 119.162 119.914 -0.144 0.000 2.233 84 V HA -0.361 3.759 4.120 -0.000 0.000 0.247 84 V C 2.717 178.710 176.094 -0.168 0.000 1.050 84 V CA 1.993 64.218 62.300 -0.125 0.000 1.010 84 V CB -0.949 30.826 31.823 -0.081 0.000 0.637 84 V HN 0.501 nan 8.190 nan 0.000 0.444 85 C N -0.366 118.724 119.300 -0.350 0.000 2.413 85 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 85 C C 2.950 177.823 174.990 -0.194 0.000 1.236 85 C CA 1.497 60.332 59.018 -0.305 0.000 1.735 85 C CB -1.504 25.948 27.740 -0.480 0.000 2.031 85 C HN 0.658 nan 8.230 nan 0.000 0.474 86 T N 1.854 116.294 114.554 -0.190 0.000 2.536 86 T HA -0.224 4.126 4.350 -0.000 0.000 0.263 86 T C 1.516 176.170 174.700 -0.078 0.000 1.115 86 T CA 2.311 64.336 62.100 -0.125 0.000 1.180 86 T CB -0.396 68.412 68.868 -0.100 0.000 0.864 86 T HN 0.378 nan 8.240 nan 0.000 0.419 87 I N 1.310 121.860 120.570 -0.034 0.000 2.202 87 I HA -0.029 4.141 4.170 -0.000 0.000 0.242 87 I C 2.604 178.838 176.117 0.196 0.000 1.091 87 I CA 1.129 62.469 61.300 0.067 0.000 1.368 87 I CB -0.913 37.105 38.000 0.031 0.000 1.058 87 I HN 0.222 nan 8.210 nan 0.000 0.410 88 A N 1.124 124.063 122.820 0.200 0.000 1.819 88 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 88 A C 2.251 179.850 177.584 0.025 0.000 1.226 88 A CA 1.435 53.692 52.037 0.366 0.000 0.608 88 A CB -1.023 18.092 19.000 0.191 0.000 0.877 88 A HN 0.263 nan 8.150 nan 0.000 0.452 89 I N 0.697 121.229 120.570 -0.064 0.000 2.290 89 I HA -0.277 3.893 4.170 -0.000 0.000 0.253 89 I C 1.994 177.930 176.117 -0.302 0.000 1.112 89 I CA 1.234 62.434 61.300 -0.167 0.000 1.377 89 I CB -1.859 36.026 38.000 -0.192 0.000 1.060 89 I HN 0.395 nan 8.210 nan 0.000 0.428 90 A N 1.492 124.136 122.820 -0.294 0.000 3.717 90 A HA 0.154 4.474 4.320 -0.000 0.000 0.290 90 A C 0.740 178.069 177.584 -0.425 0.000 2.236 90 A CA 1.152 52.993 52.037 -0.326 0.000 1.339 90 A CB -2.365 16.474 19.000 -0.269 0.000 0.694 90 A HN 1.092 nan 8.150 nan 0.000 0.507 91 F N -2.538 117.192 119.950 -0.367 0.000 2.183 91 F HA 0.290 4.817 4.527 -0.000 0.000 0.318 91 F C 1.234 176.895 175.800 -0.231 0.000 1.269 91 F CA 0.631 58.460 58.000 -0.285 0.000 0.912 91 F CB -1.580 37.295 39.000 -0.208 0.000 4.135 91 F HN 2.322 nan 8.300 nan 0.000 0.137 92 T N -1.899 112.605 114.554 -0.084 0.000 3.586 92 T HA 0.030 4.380 4.350 -0.000 0.000 0.133 92 T C 0.898 175.629 174.700 0.052 0.000 0.466 92 T CA 1.624 63.716 62.100 -0.013 0.000 0.770 92 T CB -1.122 67.756 68.868 0.017 0.000 0.617 92 T HN 1.720 nan 8.240 nan 0.000 0.238 93 N N -1.167 117.613 118.700 0.133 0.000 2.305 93 N HA 0.111 4.851 4.740 -0.000 0.000 0.179 93 N C 0.051 175.622 175.510 0.102 0.000 1.019 93 N CA 0.195 53.294 53.050 0.081 0.000 0.869 93 N CB 0.106 38.603 38.487 0.017 0.000 1.000 93 N HN 0.422 nan 8.380 nan 0.000 0.431 94 Y N 2.391 122.652 120.300 -0.065 0.000 3.133 94 Y HA -0.126 4.424 4.550 -0.000 0.000 0.343 94 Y C 1.891 177.756 175.900 -0.060 0.000 1.018 94 Y CA 0.022 58.084 58.100 -0.063 0.000 2.036 94 Y CB -1.531 36.892 38.460 -0.061 0.000 2.226 94 Y HN 0.215 nan 8.280 nan 0.000 0.393 95 S N -1.286 114.444 115.700 0.050 0.000 2.348 95 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 95 S C 1.205 175.811 174.600 0.009 0.000 1.033 95 S CA 0.974 59.184 58.200 0.017 0.000 1.010 95 S CB -0.117 63.078 63.200 -0.008 0.000 0.891 95 S HN 0.445 nan 8.310 nan 0.000 0.442 96 S N 0.015 115.703 115.700 -0.020 0.000 3.895 96 S HA 0.232 4.702 4.470 -0.000 0.000 0.096 96 S C -0.452 174.098 174.600 -0.084 0.000 0.858 96 S CA 0.055 58.229 58.200 -0.044 0.000 0.827 96 S CB -0.569 62.603 63.200 -0.048 0.000 1.078 96 S HN 1.093 nan 8.310 nan 0.000 0.717 97 T N -0.972 113.506 114.554 -0.128 0.000 4.617 97 T HA 0.441 4.791 4.350 -0.000 0.000 0.204 97 T C -0.544 174.009 174.700 -0.244 0.000 0.898 97 T CA -0.439 61.565 62.100 -0.160 0.000 1.387 97 T CB -0.743 68.058 68.868 -0.111 0.000 0.765 97 T HN 0.253 nan 8.240 nan 0.000 0.563 98 N N 0.821 119.276 118.700 -0.407 0.000 3.596 98 N HA 0.085 4.825 4.740 -0.000 0.000 0.135 98 N C 0.849 175.820 175.510 -0.899 0.000 0.982 98 N CA 0.266 53.011 53.050 -0.509 0.000 2.806 98 N CB 0.672 38.941 38.487 -0.364 0.000 1.378 98 N HN 0.419 nan 8.380 nan 0.000 0.776 99 Q N 0.380 119.673 119.800 -0.844 0.000 2.016 99 Q HA 0.083 4.423 4.340 -0.000 0.000 0.200 99 Q C 0.392 176.231 176.000 -0.269 0.000 0.978 99 Q CA 1.303 56.700 55.803 -0.676 0.000 0.833 99 Q CB 0.066 28.693 28.738 -0.185 0.000 0.895 99 Q HN 0.542 nan 8.270 nan 0.000 0.427 100 L N 0.387 121.484 121.223 -0.210 0.000 2.440 100 L HA 0.314 4.654 4.340 -0.000 0.000 0.184 100 L C 0.666 177.446 176.870 -0.150 0.000 1.111 100 L CA 0.135 54.904 54.840 -0.119 0.000 0.910 100 L CB -0.172 41.831 42.059 -0.094 0.000 1.455 100 L HN 0.522 nan 8.230 nan 0.000 0.523 101 T N -5.645 108.840 114.554 -0.115 0.000 2.649 101 T HA 0.271 4.621 4.350 -0.000 0.000 0.305 101 T C 0.473 175.116 174.700 -0.095 0.000 1.409 101 T CA -0.676 61.321 62.100 -0.172 0.000 1.021 101 T CB 0.151 68.958 68.868 -0.101 0.000 1.726 101 T HN 0.167 nan 8.240 nan 0.000 0.475 102 F N 1.317 121.260 119.950 -0.012 0.000 2.184 102 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 102 F C 2.585 178.382 175.800 -0.005 0.000 1.076 102 F CA 1.930 59.925 58.000 -0.008 0.000 1.295 102 F CB -0.878 38.121 39.000 -0.003 0.000 1.026 102 F HN 0.830 nan 8.300 nan 0.000 0.494 103 E N 0.601 120.905 120.200 0.173 0.000 2.033 103 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 103 E C 2.345 178.989 176.600 0.074 0.000 1.011 103 E CA 1.766 58.227 56.400 0.102 0.000 0.815 103 E CB -0.093 29.650 29.700 0.071 0.000 0.755 103 E HN 0.089 nan 8.360 nan 0.000 0.451 104 R N 0.198 120.727 120.500 0.048 0.000 2.081 104 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 104 R C 2.388 178.711 176.300 0.038 0.000 1.131 104 R CA 1.195 57.310 56.100 0.026 0.000 0.960 104 R CB -1.231 29.066 30.300 -0.005 0.000 0.856 104 R HN 0.359 nan 8.270 nan 0.000 0.436 105 A N 1.820 124.678 122.820 0.064 0.000 1.927 105 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 105 A C 2.244 179.874 177.584 0.077 0.000 1.185 105 A CA 1.936 54.027 52.037 0.089 0.000 0.639 105 A CB -0.630 18.493 19.000 0.204 0.000 0.820 105 A HN 0.485 nan 8.150 nan 0.000 0.451 106 Q N -0.341 119.506 119.800 0.079 0.000 2.030 106 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 106 Q C 1.967 177.987 176.000 0.033 0.000 0.986 106 Q CA 2.009 57.841 55.803 0.049 0.000 0.843 106 Q CB -0.290 28.473 28.738 0.043 0.000 0.904 106 Q HN 0.781 nan 8.270 nan 0.000 0.420 107 E N -0.291 119.928 120.200 0.032 0.000 2.049 107 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 107 E C 2.178 178.788 176.600 0.016 0.000 1.007 107 E CA 1.876 58.289 56.400 0.021 0.000 0.809 107 E CB -0.054 29.657 29.700 0.019 0.000 0.749 107 E HN 0.259 nan 8.360 nan 0.000 0.450 108 V N 1.328 121.251 119.914 0.016 0.000 2.233 108 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 108 V C 2.419 178.520 176.094 0.012 0.000 1.050 108 V CA 1.701 64.007 62.300 0.010 0.000 1.010 108 V CB -0.568 31.258 31.823 0.006 0.000 0.637 108 V HN 0.247 nan 8.190 nan 0.000 0.444 109 L N -0.845 120.388 121.223 0.017 0.000 2.027 109 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 109 L C 2.399 179.277 176.870 0.012 0.000 1.074 109 L CA 1.451 56.300 54.840 0.016 0.000 0.745 109 L CB -0.420 41.652 42.059 0.021 0.000 0.898 109 L HN 0.344 nan 8.230 nan 0.000 0.433 110 L N 0.034 121.266 121.223 0.014 0.000 1.948 110 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 110 L C 1.644 178.519 176.870 0.008 0.000 1.074 110 L CA 1.992 56.838 54.840 0.010 0.000 0.753 110 L CB -0.309 41.757 42.059 0.011 0.000 0.888 110 L HN 0.237 nan 8.230 nan 0.000 0.432 111 D N 0.137 120.543 120.400 0.009 0.000 2.370 111 D HA -0.095 4.545 4.640 -0.000 0.000 0.256 111 D C 0.614 176.918 176.300 0.006 0.000 1.197 111 D CA 0.173 54.177 54.000 0.007 0.000 0.922 111 D CB -0.201 40.604 40.800 0.008 0.000 0.911 111 D HN 0.144 nan 8.370 nan 0.000 0.517 112 R N 0.603 121.107 120.500 0.006 0.000 4.113 112 R HA 0.128 4.468 4.340 -0.000 0.000 0.179 112 R C -0.292 176.010 176.300 0.004 0.000 1.781 112 R CA 0.018 56.121 56.100 0.005 0.000 1.402 112 R CB -0.574 29.729 30.300 0.005 0.000 1.375 112 R HN 0.218 nan 8.270 nan 0.000 0.786 263 N N 1.404 120.117 118.700 0.021 0.000 2.073 263 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 263 N C 1.626 177.053 175.510 -0.139 0.000 1.075 263 N CA 1.844 54.829 53.050 -0.109 0.000 0.866 263 N CB -0.337 38.051 38.487 -0.165 0.000 1.051 263 N HN 0.057 nan 8.380 nan 0.000 0.437 264 F N 1.113 121.081 119.950 0.030 0.000 2.216 264 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 264 F C 2.813 178.649 175.800 0.060 0.000 1.085 264 F CA 1.323 59.357 58.000 0.056 0.000 1.326 264 F CB -1.223 37.809 39.000 0.053 0.000 1.027 264 F HN 0.194 nan 8.300 nan 0.000 0.497 265 T N 0.568 115.236 114.554 0.190 0.000 2.624 265 T HA -0.329 4.021 4.350 -0.000 0.000 0.266 265 T C 2.234 177.003 174.700 0.116 0.000 1.050 265 T CA 2.309 64.476 62.100 0.112 0.000 1.163 265 T CB -0.220 68.687 68.868 0.066 0.000 0.861 265 T HN 0.281 nan 8.240 nan 0.000 0.443 266 R N 0.077 120.623 120.500 0.077 0.000 2.134 266 R HA -0.141 4.199 4.340 -0.000 0.000 0.248 266 R C 2.389 178.730 176.300 0.068 0.000 1.143 266 R CA 1.946 58.075 56.100 0.048 0.000 0.957 266 R CB -1.174 29.131 30.300 0.008 0.000 0.867 266 R HN 0.384 nan 8.270 nan 0.000 0.441 267 V N 0.935 120.927 119.914 0.129 0.000 2.223 267 V HA -0.305 3.814 4.120 -0.000 0.000 0.246 267 V C 2.152 178.300 176.094 0.089 0.000 1.045 267 V CA 2.223 64.605 62.300 0.137 0.000 1.004 267 V CB -0.755 31.290 31.823 0.371 0.000 0.641 267 V HN 0.103 nan 8.190 nan 0.000 0.457 268 F N 1.160 121.084 119.950 -0.044 0.000 2.084 268 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 268 F C 2.194 177.955 175.800 -0.065 0.000 1.111 268 F CA 1.300 59.258 58.000 -0.071 0.000 1.224 268 F CB -1.661 37.308 39.000 -0.052 0.000 0.991 268 F HN 0.283 nan 8.300 nan 0.000 0.471 269 T N 0.088 114.751 114.554 0.181 0.000 3.354 269 T HA 0.096 4.446 4.350 -0.000 0.000 0.222 269 T C -0.566 174.153 174.700 0.033 0.000 0.997 269 T CA -0.005 62.144 62.100 0.082 0.000 1.742 269 T CB -0.979 67.927 68.868 0.065 0.000 1.109 269 T HN 0.085 nan 8.240 nan 0.000 0.657 270 D N 1.180 121.582 120.400 0.004 0.000 2.639 270 D HA 0.324 4.964 4.640 -0.000 0.000 0.271 270 D C 0.604 176.884 176.300 -0.034 0.000 1.254 270 D CA -0.453 53.532 54.000 -0.025 0.000 0.810 270 D CB 1.971 42.731 40.800 -0.067 0.000 1.351 270 D HN 0.551 nan 8.370 nan 0.000 0.427 271 E N -0.865 119.319 120.200 -0.026 0.000 1.603 271 E HA -0.041 4.309 4.350 -0.000 0.000 0.238 271 E C 1.430 178.027 176.600 -0.005 0.000 1.062 271 E CA 0.495 56.883 56.400 -0.019 0.000 1.490 271 E CB -0.890 28.803 29.700 -0.012 0.000 4.197 271 E HN 0.508 nan 8.360 nan 0.000 0.849 272 G N 2.452 111.252 108.800 0.001 0.000 2.434 272 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.214 272 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.214 272 G C 1.798 176.707 174.900 0.015 0.000 1.202 272 G CA 1.795 46.899 45.100 0.007 0.000 0.788 272 G HN 0.215 nan 8.290 nan 0.000 0.539 273 I N 0.658 121.237 120.570 0.015 0.000 2.202 273 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 273 I C 1.862 178.006 176.117 0.044 0.000 1.091 273 I CA 0.631 61.949 61.300 0.029 0.000 1.368 273 I CB -0.317 37.696 38.000 0.022 0.000 1.058 273 I HN 0.210 nan 8.210 nan 0.000 0.410 274 Q N 3.039 122.847 119.800 0.013 0.000 2.388 274 Q HA -0.008 4.332 4.340 -0.000 0.000 0.246 274 Q C -0.018 176.004 176.000 0.038 0.000 1.246 274 Q CA 0.572 56.376 55.803 0.000 0.000 0.895 274 Q CB 0.315 28.998 28.738 -0.092 0.000 1.510 274 Q HN 0.458 nan 8.270 nan 0.000 0.503 275 K N 2.718 123.180 120.400 0.103 0.000 2.824 275 K HA 0.096 4.416 4.320 -0.000 0.000 0.178 275 K C -1.518 175.163 176.600 0.134 0.000 1.749 275 K CA 0.121 56.464 56.287 0.093 0.000 1.342 275 K CB 0.155 32.686 32.500 0.051 0.000 1.902 275 K HN 0.363 nan 8.250 nan 0.000 0.618 276 P HA -0.159 nan 4.420 nan 0.000 0.216 276 P C 1.315 178.788 177.300 0.287 0.000 1.153 276 P CA 1.043 64.236 63.100 0.155 0.000 0.848 276 P CB 0.055 31.864 31.700 0.181 0.000 0.787 277 F N 1.108 121.222 119.950 0.273 0.000 2.087 277 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 277 F C 2.234 178.134 175.800 0.167 0.000 1.100 277 F CA 1.497 59.631 58.000 0.224 0.000 1.226 277 F CB -0.787 38.247 39.000 0.058 0.000 0.983 277 F HN -0.270 nan 8.300 nan 0.000 0.479 278 L N -0.096 121.352 121.223 0.374 0.000 2.046 278 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 278 L C 2.779 179.800 176.870 0.251 0.000 1.077 278 L CA 1.890 56.897 54.840 0.278 0.000 0.747 278 L CB -2.480 39.685 42.059 0.177 0.000 0.896 278 L HN 0.260 nan 8.230 nan 0.000 0.432 279 A N 0.971 123.895 122.820 0.173 0.000 1.883 279 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 279 A C 2.254 179.955 177.584 0.194 0.000 1.186 279 A CA 2.047 54.171 52.037 0.146 0.000 0.624 279 A CB -0.754 18.268 19.000 0.037 0.000 0.822 279 A HN 0.532 nan 8.150 nan 0.000 0.444 280 I N -3.957 116.705 120.570 0.154 0.000 2.163 280 I HA -0.206 3.963 4.170 -0.000 0.000 0.243 280 I C 2.350 178.576 176.117 0.182 0.000 1.085 280 I CA 2.180 63.584 61.300 0.174 0.000 1.347 280 I CB -0.634 37.412 38.000 0.077 0.000 1.044 280 I HN 0.208 nan 8.210 nan 0.000 0.408 281 F N 2.262 122.206 119.950 -0.011 0.000 2.065 281 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 281 F C 2.343 178.203 175.800 0.099 0.000 1.112 281 F CA 2.523 60.539 58.000 0.027 0.000 1.212 281 F CB -0.593 38.499 39.000 0.155 0.000 0.975 281 F HN -0.092 nan 8.300 nan 0.000 0.476 282 V N 0.748 120.859 119.914 0.328 0.000 2.252 282 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 282 V C 2.235 178.418 176.094 0.148 0.000 1.056 282 V CA 2.204 64.636 62.300 0.219 0.000 1.022 282 V CB -1.410 30.564 31.823 0.251 0.000 0.641 282 V HN 0.751 nan 8.190 nan 0.000 0.445 283 W N 1.799 123.110 121.300 0.018 0.000 2.329 283 W HA -0.311 4.349 4.660 -0.000 0.000 0.324 283 W C 2.684 179.168 176.519 -0.058 0.000 1.222 283 W CA 3.054 60.388 57.345 -0.017 0.000 1.270 283 W CB -0.842 28.598 29.460 -0.033 0.000 1.167 283 W HN 0.505 nan 8.180 nan 0.000 0.467 284 T N 0.126 114.341 114.554 -0.566 0.000 2.653 284 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 284 T C 1.895 176.241 174.700 -0.589 0.000 1.035 284 T CA 2.312 63.919 62.100 -0.821 0.000 1.154 284 T CB -1.258 67.086 68.868 -0.875 0.000 0.862 284 T HN 0.100 nan 8.240 nan 0.000 0.441 285 V N 1.445 121.142 119.914 -0.363 0.000 2.220 285 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 285 V C 3.016 179.057 176.094 -0.088 0.000 1.049 285 V CA 2.016 64.293 62.300 -0.039 0.000 1.003 285 V CB -0.698 31.065 31.823 -0.101 0.000 0.634 285 V HN 0.494 nan 8.190 nan 0.000 0.444 286 V N 0.123 119.972 119.914 -0.107 0.000 2.453 286 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 286 V C 2.176 178.143 176.094 -0.210 0.000 1.068 286 V CA 2.475 64.725 62.300 -0.083 0.000 1.070 286 V CB -1.066 30.749 31.823 -0.013 0.000 0.664 286 V HN 0.627 nan 8.190 nan 0.000 0.461 287 F N 2.189 121.763 119.950 -0.627 0.000 2.065 287 F HA -0.240 4.286 4.527 -0.000 0.000 0.298 287 F C 2.517 178.047 175.800 -0.451 0.000 1.112 287 F CA 2.052 59.592 58.000 -0.767 0.000 1.212 287 F CB -0.840 37.446 39.000 -1.191 0.000 0.975 287 F HN 0.139 nan 8.300 nan 0.000 0.476 288 S N 1.721 116.892 115.700 -0.882 0.000 2.359 288 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 288 S C 2.176 176.564 174.600 -0.354 0.000 1.035 288 S CA 1.737 59.350 58.200 -0.978 0.000 1.018 288 S CB -0.830 61.540 63.200 -1.384 0.000 0.876 288 S HN 0.451 nan 8.310 nan 0.000 0.448 289 L N 1.734 122.981 121.223 0.041 0.000 1.955 289 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 289 L C 2.598 179.520 176.870 0.087 0.000 1.072 289 L CA 1.708 56.675 54.840 0.211 0.000 0.755 289 L CB -1.003 41.169 42.059 0.189 0.000 0.888 289 L HN 0.399 nan 8.230 nan 0.000 0.432 290 I N -2.647 117.905 120.570 -0.030 0.000 2.208 290 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 290 I C 2.444 178.513 176.117 -0.080 0.000 1.097 290 I CA 1.738 62.987 61.300 -0.084 0.000 1.363 290 I CB -1.037 36.880 38.000 -0.139 0.000 1.051 290 I HN 0.167 nan 8.210 nan 0.000 0.413 291 T N 1.641 116.062 114.554 -0.221 0.000 2.595 291 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 291 T C 2.107 176.741 174.700 -0.111 0.000 1.058 291 T CA 2.180 64.121 62.100 -0.265 0.000 1.166 291 T CB -0.491 67.965 68.868 -0.687 0.000 0.863 291 T HN 0.244 nan 8.240 nan 0.000 0.415 292 V N 1.190 121.046 119.914 -0.096 0.000 2.282 292 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 292 V C 1.929 178.079 176.094 0.093 0.000 1.057 292 V CA 2.025 64.322 62.300 -0.005 0.000 1.032 292 V CB -0.802 31.058 31.823 0.062 0.000 0.645 292 V HN 0.507 nan 8.190 nan 0.000 0.447 293 F N 0.011 119.936 119.950 -0.041 0.000 2.043 293 F HA -0.302 4.225 4.527 -0.000 0.000 0.297 293 F C 2.185 177.980 175.800 -0.007 0.000 1.118 293 F CA 2.007 59.995 58.000 -0.021 0.000 1.202 293 F CB -0.083 38.907 39.000 -0.018 0.000 0.965 293 F HN 0.048 nan 8.300 nan 0.000 0.482 294 L N -0.440 121.036 121.223 0.421 0.000 2.027 294 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 294 L C 2.389 179.369 176.870 0.183 0.000 1.074 294 L CA 1.755 56.764 54.840 0.282 0.000 0.745 294 L CB -1.345 40.795 42.059 0.135 0.000 0.898 294 L HN 0.199 nan 8.230 nan 0.000 0.433 295 T N -0.138 114.487 114.554 0.118 0.000 2.620 295 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 295 T C 1.956 176.715 174.700 0.098 0.000 1.044 295 T CA 1.790 63.948 62.100 0.096 0.000 1.161 295 T CB -0.505 68.370 68.868 0.012 0.000 0.862 295 T HN 0.057 nan 8.240 nan 0.000 0.438 296 V N 1.363 121.315 119.914 0.063 0.000 2.261 296 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 296 V C 2.865 178.992 176.094 0.055 0.000 1.047 296 V CA 1.768 64.091 62.300 0.039 0.000 1.015 296 V CB -1.276 30.542 31.823 -0.009 0.000 0.642 296 V HN 0.591 nan 8.190 nan 0.000 0.446 297 A N -0.278 122.583 122.820 0.069 0.000 1.915 297 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 297 A C 2.321 179.960 177.584 0.091 0.000 1.198 297 A CA 2.766 54.854 52.037 0.085 0.000 0.647 297 A CB -0.858 18.244 19.000 0.170 0.000 0.825 297 A HN 0.415 nan 8.150 nan 0.000 0.456 298 V N -0.427 119.549 119.914 0.103 0.000 2.283 298 V HA -0.083 4.037 4.120 -0.000 0.000 0.243 298 V C 2.845 178.923 176.094 -0.028 0.000 1.039 298 V CA 1.731 64.070 62.300 0.065 0.000 1.016 298 V CB -1.817 30.103 31.823 0.162 0.000 0.650 298 V HN 0.610 nan 8.190 nan 0.000 0.449 299 G N -0.219 108.574 108.800 -0.010 0.000 2.586 299 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.218 299 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.218 299 G C 1.678 176.573 174.900 -0.009 0.000 1.216 299 G CA 1.647 46.717 45.100 -0.050 0.000 0.786 299 G HN 0.429 nan 8.290 nan 0.000 0.583 300 M N 0.013 119.649 119.600 0.060 0.000 2.067 300 M HA -0.072 4.408 4.480 -0.000 0.000 0.260 300 M C 2.655 179.103 176.300 0.247 0.000 1.069 300 M CA 1.603 56.980 55.300 0.128 0.000 1.117 300 M CB -0.259 32.420 32.600 0.133 0.000 1.334 300 M HN 0.098 nan 8.290 nan 0.000 0.407 301 V N 1.203 121.268 119.914 0.252 0.000 2.324 301 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 301 V C 2.452 178.575 176.094 0.049 0.000 1.060 301 V CA 2.007 64.370 62.300 0.105 0.000 1.042 301 V CB -0.772 31.020 31.823 -0.050 0.000 0.650 301 V HN 0.549 nan 8.190 nan 0.000 0.450 302 L N -0.491 120.731 121.223 -0.002 0.000 1.994 302 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 302 L C 2.702 179.568 176.870 -0.006 0.000 1.071 302 L CA 1.785 56.592 54.840 -0.056 0.000 0.745 302 L CB -0.695 41.243 42.059 -0.202 0.000 0.892 302 L HN 0.378 nan 8.230 nan 0.000 0.431 303 A N -0.532 122.296 122.820 0.015 0.000 1.873 303 A HA -0.361 3.959 4.320 -0.000 0.000 0.218 303 A C 2.556 180.194 177.584 0.090 0.000 1.193 303 A CA 2.031 54.091 52.037 0.038 0.000 0.629 303 A CB -1.562 17.459 19.000 0.035 0.000 0.826 303 A HN 0.742 nan 8.150 nan 0.000 0.447 304 C N 0.075 119.482 119.300 0.178 0.000 2.367 304 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 304 C C 2.528 177.636 174.990 0.197 0.000 1.195 304 C CA 1.593 60.764 59.018 0.254 0.000 1.756 304 C CB -1.738 26.308 27.740 0.511 0.000 2.046 304 C HN 0.567 nan 8.230 nan 0.000 0.453 305 L N 0.904 122.194 121.223 0.110 0.000 2.191 305 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 305 L C 2.816 179.728 176.870 0.069 0.000 1.103 305 L CA 1.491 56.367 54.840 0.060 0.000 0.769 305 L CB -0.793 41.244 42.059 -0.036 0.000 0.908 305 L HN 0.396 nan 8.230 nan 0.000 0.438 306 V N 0.731 120.671 119.914 0.045 0.000 2.219 306 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 306 V C 2.063 178.172 176.094 0.025 0.000 1.053 306 V CA 2.361 64.671 62.300 0.016 0.000 1.009 306 V CB -0.903 30.930 31.823 0.016 0.000 0.636 306 V HN 0.694 nan 8.190 nan 0.000 0.445 307 Q N -0.360 119.465 119.800 0.042 0.000 2.239 307 Q HA -0.081 4.259 4.340 -0.000 0.000 0.219 307 Q C 1.412 177.433 176.000 0.036 0.000 0.901 307 Q CA 0.023 55.834 55.803 0.013 0.000 0.949 307 Q CB -0.685 28.041 28.738 -0.019 0.000 1.038 307 Q HN 0.835 nan 8.270 nan 0.000 0.458 308 W N 2.902 124.153 121.300 -0.082 0.000 3.392 308 W HA -0.060 4.600 4.660 -0.000 0.000 0.277 308 W C -0.337 176.132 176.519 -0.083 0.000 1.323 308 W CA 1.234 58.530 57.345 -0.082 0.000 1.616 308 W CB -0.057 29.365 29.460 -0.064 0.000 1.056 308 W HN 0.560 nan 8.180 nan 0.000 0.745 309 E N -0.804 119.324 120.200 -0.120 0.000 5.006 309 E HA -0.425 3.925 4.350 -0.000 0.000 0.179 309 E C 1.619 178.158 176.600 -0.101 0.000 1.383 309 E CA 2.391 58.699 56.400 -0.154 0.000 2.170 309 E CB -1.906 27.642 29.700 -0.253 0.000 1.924 309 E HN 0.282 nan 8.360 nan 0.000 0.307 310 A N 2.122 124.874 122.820 -0.113 0.000 1.849 310 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 310 A C 1.620 179.233 177.584 0.048 0.000 1.202 310 A CA 1.544 53.586 52.037 0.007 0.000 0.629 310 A CB -0.430 18.659 19.000 0.149 0.000 0.834 310 A HN 0.275 nan 8.150 nan 0.000 0.447 311 L N 1.517 122.799 121.223 0.098 0.000 2.546 311 L HA 0.044 4.383 4.340 -0.000 0.000 0.272 311 L C 0.988 177.807 176.870 -0.086 0.000 1.327 311 L CA 0.290 55.121 54.840 -0.015 0.000 1.199 311 L CB -1.765 40.256 42.059 -0.063 0.000 1.401 311 L HN 0.542 nan 8.230 nan 0.000 0.440 312 R N 2.782 123.250 120.500 -0.054 0.000 2.973 312 R HA 0.045 4.385 4.340 -0.000 0.000 0.277 312 R C 1.222 177.475 176.300 -0.078 0.000 1.000 312 R CA 1.154 57.224 56.100 -0.050 0.000 1.175 312 R CB -0.073 30.215 30.300 -0.020 0.000 1.113 312 R HN 0.691 nan 8.270 nan 0.000 0.495 313 G N 1.243 110.026 108.800 -0.028 0.000 2.179 313 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 313 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 313 G C 0.790 175.680 174.900 -0.017 0.000 1.010 313 G CA 0.895 46.006 45.100 0.017 0.000 0.736 313 G HN 0.772 nan 8.290 nan 0.000 0.513 314 K N -0.021 120.333 120.400 -0.076 0.000 2.113 314 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 314 K C 2.517 179.131 176.600 0.024 0.000 1.047 314 K CA 2.026 58.264 56.287 -0.080 0.000 0.928 314 K CB -1.220 31.247 32.500 -0.055 0.000 0.716 314 K HN 1.095 nan 8.250 nan 0.000 0.446 315 A N 1.971 124.816 122.820 0.041 0.000 1.873 315 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 315 A C 2.652 180.299 177.584 0.104 0.000 1.193 315 A CA 2.305 54.378 52.037 0.061 0.000 0.629 315 A CB -0.929 18.098 19.000 0.044 0.000 0.826 315 A HN 0.128 nan 8.150 nan 0.000 0.447 316 V N -1.408 118.593 119.914 0.146 0.000 2.261 316 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 316 V C 2.413 178.627 176.094 0.201 0.000 1.047 316 V CA 2.151 64.546 62.300 0.158 0.000 1.015 316 V CB -1.189 30.730 31.823 0.159 0.000 0.642 316 V HN 0.633 nan 8.190 nan 0.000 0.446 317 Y N 0.448 120.763 120.300 0.025 0.000 2.181 317 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 317 Y C 2.650 178.564 175.900 0.024 0.000 1.179 317 Y CA 1.990 60.106 58.100 0.027 0.000 1.179 317 Y CB -0.724 37.750 38.460 0.023 0.000 0.973 317 Y HN 0.137 nan 8.280 nan 0.000 0.519 318 R N 0.351 120.968 120.500 0.194 0.000 2.097 318 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 318 R C 2.225 178.576 176.300 0.085 0.000 1.135 318 R CA 2.494 58.657 56.100 0.105 0.000 0.934 318 R CB -0.628 29.717 30.300 0.074 0.000 0.846 318 R HN 0.290 nan 8.270 nan 0.000 0.431 319 V N -0.427 119.534 119.914 0.079 0.000 2.252 319 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 319 V C 2.352 178.485 176.094 0.065 0.000 1.056 319 V CA 1.998 64.337 62.300 0.064 0.000 1.022 319 V CB -1.051 30.804 31.823 0.054 0.000 0.641 319 V HN 0.292 nan 8.190 nan 0.000 0.445 320 L N -0.444 120.814 121.223 0.059 0.000 2.012 320 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 320 L C 2.778 179.694 176.870 0.076 0.000 1.073 320 L CA 1.964 56.835 54.840 0.052 0.000 0.748 320 L CB -0.642 41.426 42.059 0.016 0.000 0.891 320 L HN 0.323 nan 8.230 nan 0.000 0.431 321 L N -0.712 120.567 121.223 0.094 0.000 2.043 321 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 321 L C 2.570 179.546 176.870 0.176 0.000 1.075 321 L CA 1.213 56.134 54.840 0.135 0.000 0.752 321 L CB -0.485 41.603 42.059 0.047 0.000 0.891 321 L HN 0.208 nan 8.230 nan 0.000 0.432 322 I N -0.272 120.367 120.570 0.116 0.000 2.179 322 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 322 I C 2.401 178.578 176.117 0.100 0.000 1.088 322 I CA 1.329 62.706 61.300 0.130 0.000 1.357 322 I CB -0.401 37.668 38.000 0.114 0.000 1.051 322 I HN 0.097 nan 8.210 nan 0.000 0.409 323 L N 0.837 122.095 121.223 0.059 0.000 2.113 323 L HA -0.293 4.047 4.340 -0.000 0.000 0.221 323 L C -0.272 176.570 176.870 -0.048 0.000 1.084 323 L CA 1.941 56.801 54.840 0.034 0.000 0.787 323 L CB -2.450 39.639 42.059 0.050 0.000 0.893 323 L HN 0.265 nan 8.230 nan 0.000 0.440 324 P HA -0.286 nan 4.420 nan 0.000 0.217 324 P C 1.386 178.507 177.300 -0.299 0.000 1.158 324 P CA 1.986 64.503 63.100 -0.972 0.000 0.887 324 P CB -0.277 30.404 31.700 -1.699 0.000 0.792 325 Y N 0.514 120.660 120.300 -0.257 0.000 2.200 325 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 325 Y C 2.752 178.656 175.900 0.007 0.000 1.137 325 Y CA 0.466 58.531 58.100 -0.059 0.000 1.163 325 Y CB -1.424 37.032 38.460 -0.006 0.000 0.988 325 Y HN -0.069 nan 8.280 nan 0.000 0.518 326 A N -0.143 122.744 122.820 0.111 0.000 1.842 326 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 326 A C 1.335 178.957 177.584 0.064 0.000 1.206 326 A CA 1.543 53.612 52.037 0.054 0.000 0.630 326 A CB -1.429 17.608 19.000 0.061 0.000 0.839 326 A HN 0.036 nan 8.150 nan 0.000 0.447 327 V N 1.452 121.434 119.914 0.114 0.000 2.843 327 V HA 0.142 4.262 4.120 -0.000 0.000 0.305 327 V C -1.824 174.381 176.094 0.185 0.000 1.065 327 V CA -1.170 61.219 62.300 0.148 0.000 1.116 327 V CB 0.622 32.552 31.823 0.180 0.000 0.968 327 V HN 0.298 nan 8.190 nan 0.000 0.487 328 P HA 0.093 nan 4.420 nan 0.000 0.278 328 P C 0.621 178.113 177.300 0.321 0.000 1.270 328 P CA 0.091 63.339 63.100 0.246 0.000 0.800 328 P CB 0.388 32.288 31.700 0.333 0.000 1.142 329 S N -1.080 114.820 115.700 0.332 0.000 2.371 329 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 329 S C 1.572 176.376 174.600 0.339 0.000 1.036 329 S CA 0.652 59.069 58.200 0.361 0.000 0.965 329 S CB -1.087 62.311 63.200 0.330 0.000 0.845 329 S HN 0.566 nan 8.310 nan 0.000 0.475 330 F N 3.298 123.336 119.950 0.148 0.000 2.015 330 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 330 F C 2.028 177.887 175.800 0.097 0.000 1.141 330 F CA 1.625 59.691 58.000 0.110 0.000 1.192 330 F CB -0.648 38.404 39.000 0.086 0.000 0.957 330 F HN 0.171 nan 8.300 nan 0.000 0.491 331 I N 0.239 120.623 120.570 -0.311 0.000 2.315 331 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 331 I C 2.218 178.243 176.117 -0.152 0.000 1.117 331 I CA 1.816 62.827 61.300 -0.481 0.000 1.404 331 I CB -1.040 36.851 38.000 -0.182 0.000 1.071 331 I HN 0.382 nan 8.210 nan 0.000 0.419 332 S N 1.777 117.496 115.700 0.032 0.000 2.365 332 S HA -0.217 4.253 4.470 -0.000 0.000 0.221 332 S C 1.897 176.476 174.600 -0.034 0.000 1.037 332 S CA 2.329 60.533 58.200 0.007 0.000 1.060 332 S CB -0.489 62.879 63.200 0.280 0.000 0.974 332 S HN 0.597 nan 8.310 nan 0.000 0.427 333 I N 1.219 121.907 120.570 0.198 0.000 2.361 333 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 333 I C 1.999 178.223 176.117 0.179 0.000 1.133 333 I CA 1.052 62.560 61.300 0.348 0.000 1.413 333 I CB -1.104 37.033 38.000 0.228 0.000 1.073 333 I HN 0.183 nan 8.210 nan 0.000 0.424 334 L N 0.793 122.025 121.223 0.016 0.000 1.970 334 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 334 L C 2.783 179.653 176.870 0.000 0.000 1.071 334 L CA 2.282 57.106 54.840 -0.026 0.000 0.751 334 L CB -0.670 41.303 42.059 -0.144 0.000 0.889 334 L HN 0.435 nan 8.230 nan 0.000 0.432 335 I N -2.988 117.539 120.570 -0.072 0.000 2.248 335 I HA -0.345 3.825 4.170 -0.000 0.000 0.248 335 I C 2.341 178.445 176.117 -0.022 0.000 1.107 335 I CA 1.691 62.936 61.300 -0.092 0.000 1.373 335 I CB -0.953 36.937 38.000 -0.183 0.000 1.055 335 I HN 0.039 nan 8.210 nan 0.000 0.418 336 F N 1.339 121.239 119.950 -0.084 0.000 2.065 336 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 336 F C 2.794 178.690 175.800 0.160 0.000 1.112 336 F CA 2.095 60.088 58.000 -0.011 0.000 1.212 336 F CB -0.261 38.711 39.000 -0.048 0.000 0.975 336 F HN 0.098 nan 8.300 nan 0.000 0.476 337 K N 0.487 121.089 120.400 0.336 0.000 2.020 337 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 337 K C 2.249 179.010 176.600 0.267 0.000 1.050 337 K CA 1.686 58.178 56.287 0.341 0.000 0.929 337 K CB -0.902 31.755 32.500 0.262 0.000 0.714 337 K HN 0.328 nan 8.250 nan 0.000 0.443 338 G N 1.444 110.323 108.800 0.132 0.000 2.485 338 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 338 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 338 G C 1.527 176.455 174.900 0.047 0.000 1.115 338 G CA 1.073 46.206 45.100 0.055 0.000 0.751 338 G HN 0.265 nan 8.290 nan 0.000 0.567 339 L N -1.126 120.107 121.223 0.016 0.000 2.034 339 L HA 0.179 4.519 4.340 -0.000 0.000 0.203 339 L C 2.058 178.819 176.870 -0.182 0.000 1.074 339 L CA 0.446 55.206 54.840 -0.133 0.000 0.748 339 L CB -0.537 41.361 42.059 -0.267 0.000 0.905 339 L HN 0.020 nan 8.230 nan 0.000 0.439 340 F N 0.949 120.883 119.950 -0.025 0.000 2.738 340 F HA -0.029 4.498 4.527 -0.000 0.000 0.301 340 F C 1.248 177.121 175.800 0.122 0.000 1.269 340 F CA -0.112 57.847 58.000 -0.068 0.000 1.441 340 F CB -1.216 37.694 39.000 -0.149 0.000 1.101 340 F HN 0.123 nan 8.300 nan 0.000 0.545 341 N N 0.916 119.706 118.700 0.150 0.000 2.415 341 N HA -0.040 4.700 4.740 -0.000 0.000 0.248 341 N C 1.285 176.886 175.510 0.152 0.000 1.271 341 N CA 0.154 53.195 53.050 -0.014 0.000 0.913 341 N CB 0.737 39.259 38.487 0.058 0.000 1.129 341 N HN 0.235 nan 8.380 nan 0.000 0.444 342 Q N 0.903 120.744 119.800 0.068 0.000 1.965 342 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 342 Q C 1.816 177.881 176.000 0.107 0.000 0.981 342 Q CA 1.956 57.850 55.803 0.152 0.000 0.834 342 Q CB -0.813 27.965 28.738 0.065 0.000 0.900 342 Q HN 0.799 nan 8.270 nan 0.000 0.426 343 S N 0.557 116.301 115.700 0.073 0.000 2.336 343 S HA -0.086 4.383 4.470 -0.000 0.000 0.214 343 S C 1.240 175.855 174.600 0.025 0.000 1.032 343 S CA 0.172 58.404 58.200 0.054 0.000 1.001 343 S CB -0.799 62.459 63.200 0.097 0.000 0.953 343 S HN 0.136 nan 8.310 nan 0.000 0.430 344 F N 2.703 122.627 119.950 -0.042 0.000 2.290 344 F HA 0.439 4.966 4.527 -0.000 0.000 0.282 344 F C 1.721 177.501 175.800 -0.033 0.000 1.251 344 F CA 0.820 58.793 58.000 -0.045 0.000 1.269 344 F CB -0.732 38.227 39.000 -0.067 0.000 1.455 344 F HN 0.687 nan 8.300 nan 0.000 0.501 345 G N 1.294 110.196 108.800 0.169 0.000 3.379 345 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.653 345 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.653 345 G C 0.470 175.347 174.900 -0.039 0.000 0.872 345 G CA -0.033 45.097 45.100 0.050 0.000 0.754 345 G HN 0.641 nan 8.290 nan 0.000 0.467 346 E N 2.145 122.309 120.200 -0.061 0.000 2.339 346 E HA -0.239 4.111 4.350 -0.000 0.000 0.201 346 E C 2.255 178.807 176.600 -0.080 0.000 1.015 346 E CA 1.195 57.551 56.400 -0.074 0.000 0.841 346 E CB -0.103 29.553 29.700 -0.073 0.000 0.754 346 E HN 0.794 nan 8.360 nan 0.000 0.508 347 I N 2.912 123.406 120.570 -0.127 0.000 2.032 347 I HA -0.336 3.834 4.170 -0.000 0.000 0.228 347 I C 1.737 177.849 176.117 -0.008 0.000 1.030 347 I CA 1.786 62.980 61.300 -0.176 0.000 1.318 347 I CB -0.568 37.186 38.000 -0.410 0.000 1.049 347 I HN -0.043 nan 8.210 nan 0.000 0.387 348 N N 0.383 119.139 118.700 0.094 0.000 2.205 348 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 348 N C 1.818 177.364 175.510 0.060 0.000 1.015 348 N CA 1.702 54.837 53.050 0.143 0.000 0.862 348 N CB -0.329 38.258 38.487 0.167 0.000 0.986 348 N HN 0.462 nan 8.380 nan 0.000 0.429 349 M N 1.058 120.666 119.600 0.013 0.000 2.226 349 M HA -0.246 4.234 4.480 -0.000 0.000 0.257 349 M C 2.397 178.704 176.300 0.013 0.000 1.070 349 M CA 1.694 56.986 55.300 -0.012 0.000 1.087 349 M CB -1.046 31.526 32.600 -0.046 0.000 1.278 349 M HN 0.251 nan 8.290 nan 0.000 0.426 350 M N -0.639 118.973 119.600 0.020 0.000 2.159 350 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 350 M C 2.019 178.383 176.300 0.107 0.000 1.063 350 M CA 1.510 56.839 55.300 0.048 0.000 1.110 350 M CB -0.912 31.715 32.600 0.044 0.000 1.374 350 M HN 0.092 nan 8.290 nan 0.000 0.411 351 L N 1.983 123.278 121.223 0.120 0.000 1.963 351 L HA -0.223 4.117 4.340 -0.000 0.000 0.220 351 L C 3.170 180.134 176.870 0.156 0.000 1.076 351 L CA 2.630 57.566 54.840 0.159 0.000 0.772 351 L CB -1.359 40.768 42.059 0.113 0.000 0.892 351 L HN 0.674 nan 8.230 nan 0.000 0.435 352 S N -0.915 114.838 115.700 0.088 0.000 2.359 352 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 352 S C 2.103 176.747 174.600 0.074 0.000 1.035 352 S CA 1.123 59.362 58.200 0.065 0.000 1.018 352 S CB -1.104 62.112 63.200 0.027 0.000 0.876 352 S HN 0.442 nan 8.310 nan 0.000 0.448 353 A N 2.932 125.787 122.820 0.059 0.000 1.842 353 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 353 A C 2.376 179.984 177.584 0.040 0.000 1.206 353 A CA 1.967 54.027 52.037 0.038 0.000 0.630 353 A CB -1.190 17.824 19.000 0.024 0.000 0.839 353 A HN 0.541 nan 8.150 nan 0.000 0.447 354 L N -2.086 119.171 121.223 0.057 0.000 1.950 354 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 354 L C 1.489 178.348 176.870 -0.017 0.000 1.079 354 L CA 0.550 55.376 54.840 -0.023 0.000 0.754 354 L CB -1.115 40.894 42.059 -0.085 0.000 0.889 354 L HN 0.332 nan 8.230 nan 0.000 0.433 355 F N 0.121 120.075 119.950 0.008 0.000 2.313 355 F HA 0.173 4.700 4.527 -0.000 0.000 0.288 355 F C 1.742 177.542 175.800 -0.001 0.000 1.274 355 F CA 0.347 58.351 58.000 0.006 0.000 1.241 355 F CB -0.364 38.644 39.000 0.013 0.000 1.409 355 F HN -0.062 nan 8.300 nan 0.000 0.511 356 G N 0.197 109.144 108.800 0.244 0.000 2.752 356 G HA2 0.043 4.003 3.960 -0.000 0.000 0.209 356 G HA3 0.043 4.003 3.960 -0.000 0.000 0.209 356 G C 0.534 175.479 174.900 0.076 0.000 1.392 356 G CA 0.465 45.632 45.100 0.112 0.000 0.873 356 G HN 0.359 nan 8.290 nan 0.000 0.586 357 V N 0.624 120.558 119.914 0.033 0.000 4.056 357 V HA 0.199 4.319 4.120 -0.000 0.000 0.293 357 V C 0.723 176.809 176.094 -0.013 0.000 1.051 357 V CA 1.269 63.560 62.300 -0.016 0.000 1.099 357 V CB 0.421 32.203 31.823 -0.068 0.000 1.176 357 V HN 0.732 nan 8.190 nan 0.000 0.469 358 K N -0.049 120.321 120.400 -0.051 0.000 3.230 358 K HA 0.256 4.576 4.320 -0.000 0.000 0.193 358 K C -3.059 173.476 176.600 -0.108 0.000 1.300 358 K CA -0.887 55.380 56.287 -0.033 0.000 0.750 358 K CB 0.813 33.315 32.500 0.004 0.000 1.138 358 K HN 0.466 nan 8.250 nan 0.000 0.524 359 P HA -0.057 nan 4.420 nan 0.000 0.271 359 P C -0.378 176.626 177.300 -0.493 0.000 1.233 359 P CA -0.011 62.859 63.100 -0.383 0.000 0.795 359 P CB 0.548 31.936 31.700 -0.520 0.000 0.936 360 A N 1.150 123.736 122.820 -0.390 0.000 2.981 360 A HA 0.050 4.369 4.320 -0.000 0.000 0.280 360 A C 0.804 178.261 177.584 -0.212 0.000 1.797 360 A CA -0.306 51.590 52.037 -0.236 0.000 1.456 360 A CB -1.543 17.369 19.000 -0.147 0.000 1.057 360 A HN 0.628 nan 8.150 nan 0.000 0.602 361 W N 1.124 122.505 121.300 0.136 0.000 2.329 361 W HA -0.167 4.493 4.660 -0.000 0.000 0.324 361 W C 1.491 178.089 176.519 0.131 0.000 1.222 361 W CA 1.002 58.441 57.345 0.157 0.000 1.270 361 W CB -0.539 29.133 29.460 0.352 0.000 1.167 361 W HN 0.650 nan 8.180 nan 0.000 0.467 362 F N 0.433 120.497 119.950 0.191 0.000 2.146 362 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 362 F C 2.499 178.292 175.800 -0.012 0.000 1.096 362 F CA 1.442 59.477 58.000 0.058 0.000 1.275 362 F CB -1.396 37.639 39.000 0.059 0.000 1.008 362 F HN -0.255 nan 8.300 nan 0.000 0.480 363 S N -0.725 115.086 115.700 0.185 0.000 2.404 363 S HA -0.180 4.290 4.470 -0.000 0.000 0.216 363 S C 0.753 175.332 174.600 -0.036 0.000 1.039 363 S CA 0.881 59.112 58.200 0.052 0.000 1.062 363 S CB -0.572 62.639 63.200 0.019 0.000 1.046 363 S HN 0.251 nan 8.310 nan 0.000 0.415 364 D N 1.321 121.671 120.400 -0.084 0.000 2.443 364 D HA 0.073 4.713 4.640 -0.000 0.000 0.239 364 D C -1.932 174.241 176.300 -0.212 0.000 1.136 364 D CA -1.502 52.407 54.000 -0.151 0.000 0.879 364 D CB 1.138 41.836 40.800 -0.171 0.000 1.195 364 D HN -0.051 nan 8.370 nan 0.000 0.443 365 P HA -0.052 nan 4.420 nan 0.000 0.217 365 P C 1.408 178.439 177.300 -0.448 0.000 1.154 365 P CA 0.925 63.724 63.100 -0.501 0.000 0.841 365 P CB 0.150 31.260 31.700 -0.983 0.000 0.788 366 T N -1.175 113.156 114.554 -0.372 0.000 2.555 366 T HA -0.216 4.134 4.350 -0.000 0.000 0.264 366 T C 2.017 176.598 174.700 -0.198 0.000 1.083 366 T CA 2.590 64.531 62.100 -0.266 0.000 1.179 366 T CB -1.211 67.533 68.868 -0.207 0.000 0.863 366 T HN 0.128 nan 8.240 nan 0.000 0.412 367 T N 0.778 115.217 114.554 -0.191 0.000 2.759 367 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 367 T C 2.062 176.729 174.700 -0.056 0.000 1.042 367 T CA 1.904 63.908 62.100 -0.160 0.000 1.140 367 T CB -0.696 67.981 68.868 -0.320 0.000 0.864 367 T HN 0.409 nan 8.240 nan 0.000 0.455 368 A N 1.905 124.656 122.820 -0.116 0.000 1.873 368 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 368 A C 2.497 179.984 177.584 -0.163 0.000 1.193 368 A CA 1.958 53.921 52.037 -0.123 0.000 0.629 368 A CB -0.789 18.073 19.000 -0.230 0.000 0.826 368 A HN 0.652 nan 8.150 nan 0.000 0.447 369 R N -1.332 119.021 120.500 -0.245 0.000 2.094 369 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 369 R C 2.332 178.698 176.300 0.112 0.000 1.137 369 R CA 1.934 57.929 56.100 -0.176 0.000 0.943 369 R CB -1.124 28.977 30.300 -0.331 0.000 0.850 369 R HN 0.518 nan 8.270 nan 0.000 0.433 370 T N 1.386 115.984 114.554 0.073 0.000 2.778 370 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 370 T C 1.721 176.443 174.700 0.037 0.000 1.050 370 T CA 1.145 63.302 62.100 0.095 0.000 1.137 370 T CB -0.132 68.798 68.868 0.103 0.000 0.860 370 T HN 0.191 nan 8.240 nan 0.000 0.468 371 M N 0.530 120.126 119.600 -0.006 0.000 2.110 371 M HA -0.132 4.348 4.480 -0.000 0.000 0.257 371 M C 2.017 178.088 176.300 -0.381 0.000 1.071 371 M CA 1.747 56.864 55.300 -0.304 0.000 1.096 371 M CB -0.602 31.780 32.600 -0.363 0.000 1.300 371 M HN 0.221 nan 8.290 nan 0.000 0.411 372 L N 0.545 121.631 121.223 -0.229 0.000 2.017 372 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 372 L C 2.584 179.436 176.870 -0.030 0.000 1.073 372 L CA 1.829 56.565 54.840 -0.172 0.000 0.745 372 L CB -1.734 40.251 42.059 -0.125 0.000 0.894 372 L HN 0.488 nan 8.230 nan 0.000 0.432 373 I N -0.369 120.248 120.570 0.077 0.000 2.087 373 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 373 I C 2.537 178.667 176.117 0.022 0.000 1.054 373 I CA 2.212 63.569 61.300 0.096 0.000 1.311 373 I CB -0.796 37.248 38.000 0.074 0.000 1.024 373 I HN 0.225 nan 8.210 nan 0.000 0.402 374 I N 0.043 120.601 120.570 -0.020 0.000 2.226 374 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 374 I C 2.376 178.456 176.117 -0.060 0.000 1.100 374 I CA 1.570 62.860 61.300 -0.017 0.000 1.374 374 I CB -1.346 36.645 38.000 -0.015 0.000 1.057 374 I HN 0.187 nan 8.210 nan 0.000 0.413 375 V N 1.534 121.302 119.914 -0.244 0.000 2.282 375 V HA -0.382 3.737 4.120 -0.000 0.000 0.249 375 V C 2.571 178.646 176.094 -0.033 0.000 1.057 375 V CA 2.759 64.821 62.300 -0.396 0.000 1.032 375 V CB -0.981 30.447 31.823 -0.659 0.000 0.645 375 V HN 0.717 nan 8.190 nan 0.000 0.447 376 N N -1.537 117.174 118.700 0.019 0.000 2.120 376 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 376 N C 1.842 177.410 175.510 0.096 0.000 1.024 376 N CA 1.632 54.740 53.050 0.097 0.000 0.852 376 N CB -0.063 38.483 38.487 0.099 0.000 1.003 376 N HN 0.481 nan 8.380 nan 0.000 0.424 377 T N -0.127 114.473 114.554 0.078 0.000 2.592 377 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 377 T C 1.162 175.899 174.700 0.063 0.000 1.060 377 T CA 1.816 63.968 62.100 0.086 0.000 1.167 377 T CB -0.493 68.440 68.868 0.108 0.000 0.863 377 T HN 0.491 nan 8.240 nan 0.000 0.431 378 W N 0.919 122.172 121.300 -0.077 0.000 2.358 378 W HA -0.082 4.578 4.660 -0.000 0.000 0.303 378 W C 2.016 178.459 176.519 -0.127 0.000 1.208 378 W CA 0.856 58.114 57.345 -0.145 0.000 1.274 378 W CB -0.476 29.045 29.460 0.103 0.000 1.138 378 W HN 0.227 nan 8.180 nan 0.000 0.515 379 L N 0.792 122.245 121.223 0.383 0.000 2.005 379 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 379 L C 2.387 179.275 176.870 0.030 0.000 1.072 379 L CA 2.755 57.769 54.840 0.289 0.000 0.744 379 L CB -1.418 40.843 42.059 0.338 0.000 0.895 379 L HN 0.042 nan 8.230 nan 0.000 0.433 380 G N -1.490 107.317 108.800 0.013 0.000 2.464 380 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 380 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 380 G C 1.456 176.325 174.900 -0.052 0.000 1.138 380 G CA 0.649 45.719 45.100 -0.049 0.000 0.793 380 G HN 0.608 nan 8.290 nan 0.000 0.539 381 Y N 2.491 122.719 120.300 -0.119 0.000 2.193 381 Y HA -0.071 4.479 4.550 -0.000 0.000 0.285 381 Y C -0.146 175.659 175.900 -0.158 0.000 1.166 381 Y CA 0.831 58.867 58.100 -0.107 0.000 1.181 381 Y CB -1.967 36.461 38.460 -0.054 0.000 0.976 381 Y HN 0.251 nan 8.280 nan 0.000 0.520 382 P HA -0.302 nan 4.420 nan 0.000 0.214 382 P C 1.828 179.056 177.300 -0.121 0.000 1.163 382 P CA 2.320 65.412 63.100 -0.014 0.000 0.889 382 P CB -0.691 30.800 31.700 -0.349 0.000 0.790 383 Y N 0.133 120.157 120.300 -0.460 0.000 2.081 383 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 383 Y C 2.486 178.350 175.900 -0.061 0.000 1.163 383 Y CA 1.615 59.607 58.100 -0.181 0.000 1.135 383 Y CB -0.540 37.852 38.460 -0.112 0.000 0.970 383 Y HN -0.231 nan 8.280 nan 0.000 0.498 384 M N -0.327 119.450 119.600 0.295 0.000 2.117 384 M HA -0.221 4.259 4.480 -0.000 0.000 0.262 384 M C 2.286 178.637 176.300 0.086 0.000 1.065 384 M CA 1.645 57.062 55.300 0.195 0.000 1.114 384 M CB -1.100 31.553 32.600 0.087 0.000 1.361 384 M HN 0.559 nan 8.290 nan 0.000 0.408 385 M N 0.768 120.377 119.600 0.015 0.000 2.065 385 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 385 M C 2.022 178.317 176.300 -0.008 0.000 1.071 385 M CA 1.894 57.163 55.300 -0.052 0.000 1.109 385 M CB -0.849 31.659 32.600 -0.154 0.000 1.313 385 M HN 0.172 nan 8.290 nan 0.000 0.408 386 I N -0.600 119.976 120.570 0.011 0.000 2.163 386 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 386 I C 2.238 178.351 176.117 -0.006 0.000 1.085 386 I CA 1.019 62.326 61.300 0.012 0.000 1.347 386 I CB -0.555 37.466 38.000 0.035 0.000 1.044 386 I HN 0.344 nan 8.210 nan 0.000 0.408 387 L N 0.284 121.503 121.223 -0.006 0.000 1.970 387 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 387 L C 2.673 179.542 176.870 -0.001 0.000 1.071 387 L CA 1.845 56.673 54.840 -0.020 0.000 0.751 387 L CB -0.848 41.225 42.059 0.023 0.000 0.889 387 L HN 0.327 nan 8.230 nan 0.000 0.432 388 C N -0.941 118.370 119.300 0.019 0.000 2.413 388 C HA -0.249 4.211 4.460 -0.000 0.000 0.276 388 C C 2.913 177.901 174.990 -0.003 0.000 1.248 388 C CA 1.316 60.337 59.018 0.006 0.000 1.742 388 C CB -0.608 27.141 27.740 0.016 0.000 2.017 388 C HN 0.609 nan 8.230 nan 0.000 0.481 389 M N 0.339 119.939 119.600 -0.001 0.000 2.082 389 M HA -0.113 4.367 4.480 -0.000 0.000 0.258 389 M C 2.160 178.453 176.300 -0.011 0.000 1.071 389 M CA 2.413 57.711 55.300 -0.003 0.000 1.103 389 M CB -0.756 31.843 32.600 -0.003 0.000 1.307 389 M HN 0.520 nan 8.290 nan 0.000 0.409 390 G N -0.021 108.771 108.800 -0.014 0.000 2.421 390 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 390 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 390 G C 1.329 176.213 174.900 -0.027 0.000 1.171 390 G CA 0.825 45.913 45.100 -0.021 0.000 0.775 390 G HN 0.389 nan 8.290 nan 0.000 0.543 391 L N -0.148 121.059 121.223 -0.027 0.000 1.994 391 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 391 L C 2.655 179.503 176.870 -0.036 0.000 1.071 391 L CA 1.220 56.040 54.840 -0.033 0.000 0.745 391 L CB -0.556 41.486 42.059 -0.029 0.000 0.892 391 L HN 0.215 nan 8.230 nan 0.000 0.431 392 L N -0.481 120.724 121.223 -0.031 0.000 2.089 392 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 392 L C 2.463 179.313 176.870 -0.033 0.000 1.079 392 L CA 1.783 56.605 54.840 -0.029 0.000 0.758 392 L CB -0.577 41.472 42.059 -0.017 0.000 0.891 392 L HN 0.161 nan 8.230 nan 0.000 0.433 393 K N -0.311 120.067 120.400 -0.037 0.000 2.059 393 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 393 K C 2.119 178.688 176.600 -0.052 0.000 1.050 393 K CA 1.763 58.023 56.287 -0.045 0.000 0.927 393 K CB -0.930 31.547 32.500 -0.039 0.000 0.714 393 K HN 0.501 nan 8.250 nan 0.000 0.447 394 A N 1.015 123.800 122.820 -0.058 0.000 1.940 394 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 394 A C 0.971 178.512 177.584 -0.073 0.000 1.190 394 A CA 1.404 53.392 52.037 -0.082 0.000 0.647 394 A CB -0.984 17.959 19.000 -0.095 0.000 0.821 394 A HN 0.348 nan 8.150 nan 0.000 0.457 395 I N 1.510 122.056 120.570 -0.041 0.000 2.948 395 I HA -0.024 4.146 4.170 -0.000 0.000 0.303 395 I C -1.807 174.311 176.117 0.002 0.000 1.224 395 I CA -0.928 60.371 61.300 -0.002 0.000 1.442 395 I CB 0.148 38.189 38.000 0.068 0.000 1.328 395 I HN 0.244 nan 8.210 nan 0.000 0.578 396 P HA 0.104 nan 4.420 nan 0.000 0.275 396 P C -0.564 176.776 177.300 0.065 0.000 1.276 396 P CA -0.264 62.849 63.100 0.022 0.000 0.782 396 P CB 0.763 32.473 31.700 0.016 0.000 0.851 397 D N 2.960 123.368 120.400 0.014 0.000 2.126 397 D HA -0.270 4.370 4.640 -0.000 0.000 0.190 397 D C 1.213 177.549 176.300 0.060 0.000 1.001 397 D CA 2.125 56.119 54.000 -0.010 0.000 0.841 397 D CB -0.605 40.161 40.800 -0.056 0.000 0.949 397 D HN 0.456 nan 8.370 nan 0.000 0.446 398 D N 1.021 121.446 120.400 0.041 0.000 2.133 398 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 398 D C 2.011 178.359 176.300 0.081 0.000 1.001 398 D CA 0.614 54.641 54.000 0.045 0.000 0.844 398 D CB -0.736 40.079 40.800 0.025 0.000 0.944 398 D HN 0.195 nan 8.370 nan 0.000 0.447 399 L N -0.814 120.464 121.223 0.091 0.000 2.030 399 L HA -0.344 3.996 4.340 -0.000 0.000 0.222 399 L C 2.440 179.356 176.870 0.075 0.000 1.082 399 L CA 1.724 56.606 54.840 0.069 0.000 0.785 399 L CB -0.415 41.684 42.059 0.067 0.000 0.895 399 L HN 0.099 nan 8.230 nan 0.000 0.439 400 Y N 0.085 120.383 120.300 -0.002 0.000 2.114 400 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 400 Y C 2.588 178.491 175.900 0.006 0.000 1.165 400 Y CA 1.864 59.972 58.100 0.013 0.000 1.148 400 Y CB -0.493 37.969 38.460 0.002 0.000 0.972 400 Y HN 0.273 nan 8.280 nan 0.000 0.504 401 E N -0.400 119.886 120.200 0.144 0.000 2.114 401 E HA -0.326 4.024 4.350 -0.000 0.000 0.199 401 E C 2.403 179.032 176.600 0.048 0.000 1.008 401 E CA 1.062 57.504 56.400 0.070 0.000 0.810 401 E CB -0.357 29.366 29.700 0.039 0.000 0.739 401 E HN 0.499 nan 8.360 nan 0.000 0.456 402 A N 1.023 123.865 122.820 0.036 0.000 1.873 402 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 402 A C 2.371 179.961 177.584 0.011 0.000 1.193 402 A CA 2.154 54.200 52.037 0.014 0.000 0.629 402 A CB -0.763 18.237 19.000 -0.001 0.000 0.826 402 A HN 0.195 nan 8.150 nan 0.000 0.447 403 S N -0.050 115.650 115.700 -0.000 0.000 2.374 403 S HA -0.158 4.312 4.470 -0.000 0.000 0.227 403 S C 2.267 176.889 174.600 0.036 0.000 1.037 403 S CA 1.435 59.635 58.200 -0.001 0.000 1.024 403 S CB -0.635 62.543 63.200 -0.037 0.000 0.861 403 S HN 0.875 nan 8.310 nan 0.000 0.456 404 A N 2.327 125.180 122.820 0.055 0.000 1.865 404 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 404 A C 2.185 179.792 177.584 0.039 0.000 1.191 404 A CA 1.790 53.862 52.037 0.058 0.000 0.623 404 A CB -0.641 18.392 19.000 0.054 0.000 0.826 404 A HN 0.384 nan 8.150 nan 0.000 0.444 405 M N -0.068 119.548 119.600 0.028 0.000 2.065 405 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 405 M C 1.555 177.867 176.300 0.019 0.000 1.069 405 M CA 2.074 57.386 55.300 0.020 0.000 1.110 405 M CB -1.886 30.723 32.600 0.015 0.000 1.328 405 M HN 0.410 nan 8.290 nan 0.000 0.405 406 D N 0.050 120.460 120.400 0.018 0.000 2.219 406 D HA 0.157 4.797 4.640 -0.000 0.000 0.205 406 D C 0.874 177.188 176.300 0.022 0.000 0.970 406 D CA 1.213 55.222 54.000 0.016 0.000 0.851 406 D CB -0.229 40.577 40.800 0.010 0.000 0.943 406 D HN 0.577 nan 8.370 nan 0.000 0.488 407 G N -0.186 108.632 108.800 0.031 0.000 3.450 407 G HA2 0.323 4.283 3.960 -0.000 0.000 0.668 407 G HA3 0.323 4.283 3.960 -0.000 0.000 0.668 407 G C -0.308 174.621 174.900 0.048 0.000 0.941 407 G CA -0.311 44.814 45.100 0.042 0.000 0.766 407 G HN 0.757 nan 8.290 nan 0.000 0.451 408 A N 1.358 124.219 122.820 0.069 0.000 2.456 408 A HA 1.183 5.503 4.320 -0.000 0.000 0.294 408 A C 1.293 178.954 177.584 0.128 0.000 1.057 408 A CA 1.327 53.414 52.037 0.083 0.000 0.623 408 A CB 0.158 19.198 19.000 0.066 0.000 1.338 408 A HN 3.241 nan 8.150 nan 0.000 0.464 409 G N -0.519 108.369 108.800 0.147 0.000 2.697 409 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.240 409 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.240 409 G C -0.766 174.224 174.900 0.149 0.000 1.346 409 G CA 0.407 45.624 45.100 0.195 0.000 0.887 409 G HN 1.174 nan 8.290 nan 0.000 0.569 410 P HA -0.116 nan 4.420 nan 0.000 0.216 410 P C 1.826 179.234 177.300 0.180 0.000 1.150 410 P CA 1.915 65.052 63.100 0.062 0.000 0.843 410 P CB -0.136 31.149 31.700 -0.692 0.000 0.787 411 F N 0.346 120.305 119.950 0.014 0.000 2.063 411 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 411 F C 2.672 178.576 175.800 0.173 0.000 1.109 411 F CA 1.089 59.125 58.000 0.060 0.000 1.212 411 F CB -0.475 38.476 39.000 -0.082 0.000 0.973 411 F HN -0.063 nan 8.300 nan 0.000 0.480 412 Q N 0.356 120.339 119.800 0.304 0.000 2.181 412 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 412 Q C 1.671 177.812 176.000 0.236 0.000 0.980 412 Q CA 1.502 57.432 55.803 0.211 0.000 0.862 412 Q CB -0.415 28.400 28.738 0.128 0.000 0.905 412 Q HN 0.346 nan 8.270 nan 0.000 0.429 413 N N -0.271 118.590 118.700 0.268 0.000 2.025 413 N HA -0.176 4.564 4.740 -0.000 0.000 0.194 413 N C 1.472 177.141 175.510 0.265 0.000 1.044 413 N CA 1.173 54.355 53.050 0.220 0.000 0.851 413 N CB -0.592 38.188 38.487 0.487 0.000 1.036 413 N HN 0.199 nan 8.380 nan 0.000 0.422 414 F N 0.825 120.943 119.950 0.279 0.000 2.026 414 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 414 F C 2.092 177.981 175.800 0.150 0.000 1.133 414 F CA 1.481 59.624 58.000 0.239 0.000 1.188 414 F CB -0.448 38.747 39.000 0.325 0.000 0.968 414 F HN -0.124 nan 8.300 nan 0.000 0.476 415 F N 0.679 120.810 119.950 0.302 0.000 2.075 415 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 415 F C 2.300 178.121 175.800 0.035 0.000 1.113 415 F CA 1.384 59.465 58.000 0.135 0.000 1.218 415 F CB -0.979 38.064 39.000 0.073 0.000 0.984 415 F HN -0.154 nan 8.300 nan 0.000 0.472 416 K N 0.232 120.767 120.400 0.226 0.000 1.973 416 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 416 K C 2.021 178.619 176.600 -0.002 0.000 1.045 416 K CA 1.235 57.574 56.287 0.086 0.000 0.937 416 K CB -1.075 31.462 32.500 0.063 0.000 0.721 416 K HN 0.106 nan 8.250 nan 0.000 0.438 417 I N 0.887 121.429 120.570 -0.047 0.000 2.265 417 I HA -0.165 4.005 4.170 -0.000 0.000 0.225 417 I C 2.555 178.591 176.117 -0.136 0.000 1.061 417 I CA 1.524 62.740 61.300 -0.140 0.000 1.357 417 I CB -1.861 35.942 38.000 -0.328 0.000 1.150 417 I HN 0.236 nan 8.210 nan 0.000 0.402 418 T N 1.357 115.828 114.554 -0.138 0.000 2.635 418 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 418 T C 2.094 176.645 174.700 -0.249 0.000 1.040 418 T CA 2.037 64.061 62.100 -0.127 0.000 1.156 418 T CB -0.492 68.361 68.868 -0.025 0.000 0.863 418 T HN 0.274 nan 8.240 nan 0.000 0.430 419 L N 2.170 123.159 121.223 -0.389 0.000 1.943 419 L HA 0.067 4.407 4.340 -0.000 0.000 0.215 419 L C -1.047 175.685 176.870 -0.230 0.000 1.074 419 L CA 1.411 56.005 54.840 -0.409 0.000 0.759 419 L CB -0.891 40.879 42.059 -0.482 0.000 0.888 419 L HN 0.246 nan 8.230 nan 0.000 0.433 420 P HA 0.017 nan 4.420 nan 0.000 0.246 420 P C -0.555 176.684 177.300 -0.102 0.000 1.675 420 P CA 0.688 63.718 63.100 -0.117 0.000 0.908 420 P CB 0.011 31.663 31.700 -0.080 0.000 1.890 421 L N 0.445 121.597 121.223 -0.118 0.000 2.342 421 L HA 0.298 4.637 4.340 -0.000 0.000 0.272 421 L C -0.036 176.772 176.870 -0.104 0.000 1.398 421 L CA 0.420 55.203 54.840 -0.095 0.000 0.651 421 L CB -0.315 41.692 42.059 -0.086 0.000 0.902 421 L HN -0.006 nan 8.230 nan 0.000 0.525 422 L N 0.218 121.378 121.223 -0.106 0.000 5.620 422 L HA 0.058 4.398 4.340 -0.000 0.000 0.568 422 L C 1.507 178.322 176.870 -0.091 0.000 0.669 422 L CA 0.335 55.116 54.840 -0.099 0.000 2.361 422 L CB 0.011 41.992 42.059 -0.130 0.000 1.820 422 L HN 0.339 nan 8.230 nan 0.000 0.571 423 I N -0.733 119.779 120.570 -0.096 0.000 2.113 423 I HA -0.217 3.953 4.170 -0.000 0.000 0.238 423 I C 2.162 178.239 176.117 -0.067 0.000 1.070 423 I CA 1.665 62.912 61.300 -0.089 0.000 1.332 423 I CB -1.201 36.744 38.000 -0.091 0.000 1.044 423 I HN 0.279 nan 8.210 nan 0.000 0.402 424 K N 2.199 122.563 120.400 -0.059 0.000 1.991 424 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 424 K C 0.037 176.615 176.600 -0.037 0.000 1.049 424 K CA 2.273 58.532 56.287 -0.046 0.000 0.932 424 K CB -1.526 30.948 32.500 -0.042 0.000 0.717 424 K HN 0.332 nan 8.250 nan 0.000 0.441 425 P HA -0.193 nan 4.420 nan 0.000 0.215 425 P C 1.855 179.145 177.300 -0.017 0.000 1.157 425 P CA 1.095 64.178 63.100 -0.029 0.000 0.868 425 P CB -0.132 31.545 31.700 -0.037 0.000 0.788 426 L N 0.079 121.288 121.223 -0.023 0.000 2.012 426 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 426 L C 2.497 179.367 176.870 0.000 0.000 1.073 426 L CA 2.347 57.183 54.840 -0.006 0.000 0.748 426 L CB -1.801 40.243 42.059 -0.025 0.000 0.891 426 L HN -0.034 nan 8.230 nan 0.000 0.431 427 T N 1.110 115.651 114.554 -0.022 0.000 2.620 427 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 427 T C -0.526 174.168 174.700 -0.009 0.000 1.044 427 T CA 2.247 64.331 62.100 -0.027 0.000 1.161 427 T CB -1.421 67.422 68.868 -0.041 0.000 0.862 427 T HN 0.445 nan 8.240 nan 0.000 0.438 428 P HA -0.087 nan 4.420 nan 0.000 0.215 428 P C 1.620 178.944 177.300 0.039 0.000 1.157 428 P CA 1.292 64.400 63.100 0.013 0.000 0.874 428 P CB -0.265 31.443 31.700 0.013 0.000 0.790 429 L N -0.772 120.486 121.223 0.060 0.000 1.988 429 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 429 L C 3.171 180.111 176.870 0.117 0.000 1.071 429 L CA 1.909 56.820 54.840 0.119 0.000 0.744 429 L CB -1.179 40.973 42.059 0.156 0.000 0.893 429 L HN -0.060 nan 8.230 nan 0.000 0.433 430 M N 1.000 120.642 119.600 0.070 0.000 2.065 430 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 430 M C 2.395 178.720 176.300 0.041 0.000 1.069 430 M CA 2.439 57.760 55.300 0.036 0.000 1.110 430 M CB -0.819 31.780 32.600 -0.001 0.000 1.328 430 M HN 0.288 nan 8.290 nan 0.000 0.405 431 I N 0.008 120.579 120.570 0.001 0.000 2.179 431 I HA -0.070 4.100 4.170 -0.000 0.000 0.242 431 I C 2.658 178.823 176.117 0.081 0.000 1.088 431 I CA 1.700 62.975 61.300 -0.041 0.000 1.357 431 I CB -1.129 36.799 38.000 -0.120 0.000 1.051 431 I HN 0.365 nan 8.210 nan 0.000 0.409 432 A N 0.720 123.591 122.820 0.086 0.000 1.917 432 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 432 A C 2.567 180.263 177.584 0.188 0.000 1.182 432 A CA 2.471 54.584 52.037 0.127 0.000 0.633 432 A CB -1.262 17.801 19.000 0.105 0.000 0.819 432 A HN 0.589 nan 8.150 nan 0.000 0.448 433 S N -1.439 114.367 115.700 0.176 0.000 2.370 433 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 433 S C 1.741 176.468 174.600 0.212 0.000 1.033 433 S CA 1.712 60.021 58.200 0.181 0.000 1.011 433 S CB -0.576 62.624 63.200 0.000 0.000 0.852 433 S HN 0.682 nan 8.310 nan 0.000 0.457 434 F N 2.676 122.623 119.950 -0.005 0.000 2.154 434 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 434 F C 2.167 177.959 175.800 -0.014 0.000 1.087 434 F CA 1.282 59.249 58.000 -0.054 0.000 1.274 434 F CB -1.060 37.894 39.000 -0.078 0.000 1.009 434 F HN 0.251 nan 8.300 nan 0.000 0.485 435 A N 0.414 123.449 122.820 0.358 0.000 1.892 435 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 435 A C 2.292 179.958 177.584 0.137 0.000 1.188 435 A CA 1.836 53.994 52.037 0.202 0.000 0.631 435 A CB -1.775 17.335 19.000 0.182 0.000 0.822 435 A HN 0.616 nan 8.150 nan 0.000 0.447 436 F N 0.958 120.941 119.950 0.056 0.000 2.102 436 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 436 F C 2.277 178.105 175.800 0.047 0.000 1.105 436 F CA 1.914 59.951 58.000 0.062 0.000 1.239 436 F CB -0.209 38.830 39.000 0.065 0.000 0.991 436 F HN 0.211 nan 8.300 nan 0.000 0.474 437 N N 0.637 119.114 118.700 -0.372 0.000 2.036 437 N HA -0.285 4.455 4.740 -0.000 0.000 0.195 437 N C 1.867 177.231 175.510 -0.243 0.000 1.037 437 N CA 1.983 54.740 53.050 -0.488 0.000 0.855 437 N CB -0.995 37.135 38.487 -0.594 0.000 1.033 437 N HN 0.415 nan 8.380 nan 0.000 0.423 438 F N 2.100 121.731 119.950 -0.530 0.000 2.027 438 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 438 F C 1.030 176.720 175.800 -0.184 0.000 1.129 438 F CA 1.525 59.304 58.000 -0.369 0.000 1.195 438 F CB -0.554 38.146 39.000 -0.500 0.000 0.960 438 F HN -0.019 nan 8.300 nan 0.000 0.485 439 N N 1.469 120.289 118.700 0.200 0.000 2.906 439 N HA -0.035 4.705 4.740 -0.000 0.000 0.282 439 N C -0.415 175.038 175.510 -0.095 0.000 1.293 439 N CA 0.042 53.154 53.050 0.104 0.000 1.059 439 N CB -1.044 37.578 38.487 0.225 0.000 1.388 439 N HN 0.191 nan 8.380 nan 0.000 0.533 440 N N 0.815 119.382 118.700 -0.222 0.000 3.254 440 N HA -0.039 4.701 4.740 -0.000 0.000 0.308 440 N C 0.650 176.108 175.510 -0.087 0.000 1.281 440 N CA -0.147 52.723 53.050 -0.299 0.000 1.212 440 N CB -0.381 37.978 38.487 -0.212 0.000 1.478 440 N HN 0.303 nan 8.380 nan 0.000 0.548 441 F N 1.662 121.563 119.950 -0.082 0.000 2.043 441 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 441 F C 1.910 177.691 175.800 -0.031 0.000 1.121 441 F CA 1.598 59.569 58.000 -0.048 0.000 1.199 441 F CB -0.118 38.865 39.000 -0.028 0.000 0.968 441 F HN 0.104 nan 8.300 nan 0.000 0.478 442 V N 0.884 120.868 119.914 0.117 0.000 2.282 442 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 442 V C 2.360 178.402 176.094 -0.087 0.000 1.057 442 V CA 1.898 64.214 62.300 0.027 0.000 1.032 442 V CB -1.184 30.759 31.823 0.199 0.000 0.645 442 V HN 0.541 nan 8.190 nan 0.000 0.447 443 L N 0.086 121.278 121.223 -0.052 0.000 1.990 443 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 443 L C 2.309 179.066 176.870 -0.187 0.000 1.072 443 L CA 2.111 56.903 54.840 -0.079 0.000 0.755 443 L CB -0.714 41.303 42.059 -0.069 0.000 0.889 443 L HN 0.157 nan 8.230 nan 0.000 0.432 444 I N -0.222 120.182 120.570 -0.277 0.000 2.118 444 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 444 I C 2.640 178.572 176.117 -0.308 0.000 1.070 444 I CA 1.331 62.441 61.300 -0.318 0.000 1.327 444 I CB -1.692 36.096 38.000 -0.352 0.000 1.034 444 I HN 0.455 nan 8.210 nan 0.000 0.405 445 Q N 0.305 119.864 119.800 -0.401 0.000 1.967 445 Q HA -0.238 4.102 4.340 -0.000 0.000 0.210 445 Q C 2.378 178.279 176.000 -0.164 0.000 1.005 445 Q CA 1.714 57.325 55.803 -0.319 0.000 0.862 445 Q CB -0.865 27.642 28.738 -0.385 0.000 0.939 445 Q HN 0.362 nan 8.270 nan 0.000 0.417 446 L N 0.409 121.563 121.223 -0.115 0.000 2.046 446 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 446 L C 2.403 179.235 176.870 -0.064 0.000 1.077 446 L CA 1.260 56.067 54.840 -0.054 0.000 0.747 446 L CB -1.038 41.013 42.059 -0.013 0.000 0.896 446 L HN 0.222 nan 8.230 nan 0.000 0.432 447 L N -0.967 120.182 121.223 -0.122 0.000 1.994 447 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 447 L C 0.378 177.069 176.870 -0.300 0.000 1.071 447 L CA 1.780 56.510 54.840 -0.182 0.000 0.745 447 L CB -0.109 41.786 42.059 -0.272 0.000 0.892 447 L HN 0.579 nan 8.230 nan 0.000 0.431 448 T N -3.405 110.962 114.554 -0.312 0.000 4.111 448 T HA 0.151 4.501 4.350 -0.000 0.000 0.346 448 T C -0.439 174.119 174.700 -0.237 0.000 0.893 448 T CA -0.699 61.192 62.100 -0.348 0.000 1.011 448 T CB 0.048 68.579 68.868 -0.563 0.000 1.094 448 T HN 0.074 nan 8.240 nan 0.000 0.467 449 N N 2.573 121.182 118.700 -0.151 0.000 2.921 449 N HA 0.350 5.090 4.740 -0.000 0.000 0.325 449 N C 1.770 177.196 175.510 -0.140 0.000 1.194 449 N CA 1.336 54.309 53.050 -0.128 0.000 1.184 449 N CB -0.650 37.798 38.487 -0.066 0.000 1.433 449 N HN 1.150 nan 8.380 nan 0.000 0.539 450 G N -0.571 108.117 108.800 -0.186 0.000 2.238 450 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.270 450 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.270 450 G C 0.679 175.472 174.900 -0.177 0.000 0.977 450 G CA 0.236 45.220 45.100 -0.194 0.000 0.639 450 G HN 0.738 nan 8.290 nan 0.000 0.544 451 G N 1.441 110.149 108.800 -0.152 0.000 2.321 451 G HA2 0.432 4.392 3.960 -0.000 0.000 0.237 451 G HA3 0.432 4.392 3.960 -0.000 0.000 0.237 451 G C -0.909 173.912 174.900 -0.132 0.000 1.282 451 G CA 0.259 45.300 45.100 -0.099 0.000 0.886 451 G HN 0.454 nan 8.290 nan 0.000 0.528 452 P HA 0.076 nan 4.420 nan 0.000 0.271 452 P C -0.239 177.066 177.300 0.009 0.000 1.244 452 P CA -0.249 62.844 63.100 -0.011 0.000 0.793 452 P CB 1.104 32.800 31.700 -0.006 0.000 0.984 453 D N -0.824 119.580 120.400 0.006 0.000 2.383 453 D HA 0.113 4.753 4.640 -0.000 0.000 0.248 453 D C 1.727 178.005 176.300 -0.036 0.000 1.170 453 D CA -0.398 53.577 54.000 -0.042 0.000 0.977 453 D CB 0.753 41.518 40.800 -0.059 0.000 1.120 453 D HN 0.171 nan 8.370 nan 0.000 0.481 454 R N 0.668 121.021 120.500 -0.245 0.000 2.073 454 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 454 R C 0.253 176.399 176.300 -0.255 0.000 1.120 454 R CA 0.535 56.319 56.100 -0.527 0.000 0.967 454 R CB -0.365 29.538 30.300 -0.661 0.000 0.862 454 R HN 0.506 nan 8.270 nan 0.000 0.436 455 L N -0.789 120.342 121.223 -0.153 0.000 3.223 455 L HA -0.179 4.161 4.340 -0.000 0.000 0.573 455 L C 0.360 177.181 176.870 -0.082 0.000 1.328 455 L CA 0.224 55.014 54.840 -0.084 0.000 0.992 455 L CB -1.826 40.214 42.059 -0.032 0.000 1.794 455 L HN 0.546 nan 8.230 nan 0.000 0.823 456 G N -1.260 107.485 108.800 -0.092 0.000 4.378 456 G HA2 0.003 3.963 3.960 -0.000 0.000 0.214 456 G HA3 0.003 3.963 3.960 -0.000 0.000 0.214 456 G C 0.293 175.151 174.900 -0.070 0.000 0.740 456 G CA 0.190 45.249 45.100 -0.069 0.000 0.826 456 G HN 0.542 nan 8.290 nan 0.000 0.549 457 T N 1.666 116.158 114.554 -0.103 0.000 2.736 457 T HA 0.347 4.697 4.350 -0.000 0.000 0.275 457 T C 1.903 176.565 174.700 -0.062 0.000 0.962 457 T CA 1.156 63.192 62.100 -0.106 0.000 1.214 457 T CB 0.807 69.570 68.868 -0.175 0.000 0.904 457 T HN 0.598 nan 8.240 nan 0.000 0.529 458 T N 2.143 116.680 114.554 -0.028 0.000 2.595 458 T HA -0.100 4.250 4.350 -0.000 0.000 0.264 458 T C 1.321 176.019 174.700 -0.004 0.000 1.058 458 T CA 1.304 63.399 62.100 -0.008 0.000 1.166 458 T CB -1.306 67.569 68.868 0.012 0.000 0.863 458 T HN 0.875 nan 8.240 nan 0.000 0.415 459 T N 0.143 114.709 114.554 0.021 0.000 2.771 459 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 459 T C -2.547 172.144 174.700 -0.015 0.000 1.005 459 T CA -1.745 60.377 62.100 0.035 0.000 0.944 459 T CB -0.066 68.869 68.868 0.111 0.000 1.147 459 T HN -0.005 nan 8.240 nan 0.000 0.534 460 P HA 0.262 nan 4.420 nan 0.000 0.248 460 P C -0.238 176.956 177.300 -0.176 0.000 1.553 460 P CA -0.040 63.031 63.100 -0.049 0.000 0.901 460 P CB -0.929 30.778 31.700 0.011 0.000 1.816 461 A N 0.769 123.397 122.820 -0.320 0.000 2.251 461 A HA 0.764 5.084 4.320 -0.000 0.000 0.278 461 A C 0.751 178.118 177.584 -0.362 0.000 1.206 461 A CA 0.262 51.962 52.037 -0.562 0.000 0.822 461 A CB 0.234 18.870 19.000 -0.607 0.000 1.187 461 A HN 0.359 nan 8.150 nan 0.000 0.504 462 G N -3.398 105.172 108.800 -0.384 0.000 2.473 462 G HA2 0.416 4.376 3.960 -0.000 0.000 0.298 462 G HA3 0.416 4.376 3.960 -0.000 0.000 0.298 462 G C -0.259 174.471 174.900 -0.284 0.000 1.575 462 G CA -0.381 44.553 45.100 -0.276 0.000 0.846 462 G HN 0.547 nan 8.290 nan 0.000 0.585 463 Y N 0.671 120.798 120.300 -0.288 0.000 2.060 463 Y HA -0.146 4.404 4.550 -0.000 0.000 0.276 463 Y C 3.365 178.890 175.900 -0.624 0.000 1.127 463 Y CA 2.571 60.439 58.100 -0.387 0.000 1.104 463 Y CB 0.016 38.249 38.460 -0.378 0.000 0.983 463 Y HN 0.536 nan 8.280 nan 0.000 0.483 464 T N -0.312 113.972 114.554 -0.450 0.000 2.881 464 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 464 T C 0.159 174.727 174.700 -0.221 0.000 1.068 464 T CA 0.982 62.684 62.100 -0.662 0.000 1.131 464 T CB -0.560 68.056 68.868 -0.419 0.000 0.871 464 T HN 0.247 nan 8.240 nan 0.000 0.479 465 D N 2.631 122.930 120.400 -0.168 0.000 2.503 465 D HA 0.023 4.663 4.640 -0.000 0.000 0.280 465 D C 0.577 176.909 176.300 0.053 0.000 1.405 465 D CA 0.293 54.252 54.000 -0.068 0.000 1.049 465 D CB 0.028 40.759 40.800 -0.116 0.000 1.127 465 D HN 0.377 nan 8.370 nan 0.000 0.551 466 L N 1.914 123.160 121.223 0.037 0.000 2.428 466 L HA -0.126 4.214 4.340 -0.000 0.000 0.266 466 L C 2.270 179.080 176.870 -0.100 0.000 1.269 466 L CA -0.847 53.933 54.840 -0.099 0.000 0.821 466 L CB 0.214 42.074 42.059 -0.331 0.000 1.095 466 L HN 0.299 nan 8.230 nan 0.000 0.559 467 L N 0.562 121.627 121.223 -0.264 0.000 2.012 467 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 467 L C 2.376 179.239 176.870 -0.012 0.000 1.073 467 L CA 1.659 56.391 54.840 -0.179 0.000 0.748 467 L CB -0.839 41.073 42.059 -0.244 0.000 0.891 467 L HN 0.628 nan 8.230 nan 0.000 0.431 468 V N 0.852 120.783 119.914 0.028 0.000 2.255 468 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 468 V C 2.150 178.426 176.094 0.303 0.000 1.051 468 V CA 2.477 64.882 62.300 0.175 0.000 1.018 468 V CB -0.462 31.502 31.823 0.235 0.000 0.641 468 V HN 0.597 nan 8.190 nan 0.000 0.445 469 N N -0.950 117.907 118.700 0.261 0.000 2.036 469 N HA -0.301 4.439 4.740 -0.000 0.000 0.195 469 N C 1.996 177.694 175.510 0.313 0.000 1.037 469 N CA 2.167 55.378 53.050 0.269 0.000 0.855 469 N CB -0.632 37.871 38.487 0.025 0.000 1.033 469 N HN 0.746 nan 8.380 nan 0.000 0.423 470 Y N 1.713 122.050 120.300 0.061 0.000 2.114 470 Y HA -0.317 4.233 4.550 -0.000 0.000 0.282 470 Y C 2.280 178.232 175.900 0.087 0.000 1.165 470 Y CA 1.311 59.432 58.100 0.034 0.000 1.148 470 Y CB -0.228 38.208 38.460 -0.040 0.000 0.972 470 Y HN 0.080 nan 8.280 nan 0.000 0.504 471 T N 0.083 114.782 114.554 0.241 0.000 2.580 471 T HA -0.314 4.036 4.350 -0.000 0.000 0.265 471 T C 1.364 176.207 174.700 0.239 0.000 1.063 471 T CA 1.924 64.112 62.100 0.146 0.000 1.170 471 T CB -1.030 67.922 68.868 0.140 0.000 0.863 471 T HN 0.479 nan 8.240 nan 0.000 0.418 472 Y N 2.277 122.681 120.300 0.174 0.000 2.114 472 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 472 Y C 2.631 178.657 175.900 0.210 0.000 1.165 472 Y CA 1.267 59.470 58.100 0.172 0.000 1.148 472 Y CB -0.365 38.242 38.460 0.244 0.000 0.972 472 Y HN 0.050 nan 8.280 nan 0.000 0.504 473 R N 0.365 120.962 120.500 0.162 0.000 2.082 473 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 473 R C 1.927 178.250 176.300 0.037 0.000 1.136 473 R CA 2.092 58.229 56.100 0.061 0.000 0.935 473 R CB -0.978 29.392 30.300 0.116 0.000 0.842 473 R HN 0.520 nan 8.270 nan 0.000 0.430 474 I N -1.402 119.241 120.570 0.121 0.000 3.443 474 I HA 0.065 4.235 4.170 -0.000 0.000 0.312 474 I C 1.245 177.376 176.117 0.022 0.000 1.155 474 I CA 0.449 61.801 61.300 0.088 0.000 1.210 474 I CB -0.193 37.900 38.000 0.155 0.000 0.999 474 I HN -0.006 nan 8.210 nan 0.000 0.537 475 A N -0.197 122.606 122.820 -0.029 0.000 2.192 475 A HA 0.491 4.811 4.320 -0.000 0.000 0.208 475 A C 0.655 178.200 177.584 -0.065 0.000 1.220 475 A CA 0.220 52.230 52.037 -0.045 0.000 0.900 475 A CB 0.359 19.337 19.000 -0.037 0.000 0.937 475 A HN 0.500 nan 8.150 nan 0.000 0.487 476 F N -2.013 117.807 119.950 -0.217 0.000 4.279 476 F HA 0.319 4.846 4.527 -0.000 0.000 0.335 476 F C -0.909 174.802 175.800 -0.149 0.000 1.051 476 F CA -0.230 57.645 58.000 -0.208 0.000 0.842 476 F CB 0.341 39.132 39.000 -0.349 0.000 1.848 476 F HN -0.014 nan 8.300 nan 0.000 0.507 477 E N 1.995 122.438 120.200 0.405 0.000 2.302 477 E HA -0.071 4.279 4.350 -0.000 0.000 0.186 477 E C -0.255 176.430 176.600 0.142 0.000 1.444 477 E CA 0.971 57.478 56.400 0.178 0.000 0.671 477 E CB -1.587 28.159 29.700 0.077 0.000 1.122 477 E HN 1.223 nan 8.360 nan 0.000 0.366 478 G N -0.484 108.426 108.800 0.183 0.000 2.797 478 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 478 G HA3 0.220 4.180 3.960 -0.000 0.000 0.686 478 G C 0.447 175.359 174.900 0.020 0.000 1.452 478 G CA 0.184 45.337 45.100 0.087 0.000 0.986 478 G HN 1.513 nan 8.290 nan 0.000 0.595 479 G N 0.001 108.795 108.800 -0.011 0.000 3.000 479 G HA2 0.443 4.403 3.960 -0.000 0.000 0.686 479 G HA3 0.443 4.403 3.960 -0.000 0.000 0.686 479 G C 1.415 176.251 174.900 -0.108 0.000 1.114 479 G CA 0.670 45.743 45.100 -0.045 0.000 0.902 479 G HN 2.482 nan 8.290 nan 0.000 0.564 480 G N 0.976 109.707 108.800 -0.115 0.000 2.394 480 G HA2 0.565 4.525 3.960 -0.000 0.000 0.256 480 G HA3 0.565 4.525 3.960 -0.000 0.000 0.256 480 G C 1.409 176.218 174.900 -0.152 0.000 1.504 480 G CA 0.280 45.281 45.100 -0.165 0.000 1.051 480 G HN 2.039 nan 8.290 nan 0.000 0.550 481 G N -0.563 108.163 108.800 -0.124 0.000 2.726 481 G HA2 0.220 4.180 3.960 -0.000 0.000 0.283 481 G HA3 0.220 4.180 3.960 -0.000 0.000 0.283 481 G C 0.888 175.757 174.900 -0.052 0.000 0.689 481 G CA 0.389 45.438 45.100 -0.085 0.000 2.087 481 G HN 0.564 nan 8.290 nan 0.000 0.546 482 Q N 1.173 120.944 119.800 -0.048 0.000 2.096 482 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 482 Q C 1.446 177.443 176.000 -0.006 0.000 0.982 482 Q CA 2.402 58.193 55.803 -0.020 0.000 0.850 482 Q CB 0.152 28.886 28.738 -0.007 0.000 0.901 482 Q HN 0.633 nan 8.270 nan 0.000 0.422 483 D N -3.473 116.923 120.400 -0.006 0.000 3.937 483 D HA 0.251 4.891 4.640 -0.000 0.000 0.250 483 D C -0.325 175.974 176.300 -0.001 0.000 1.434 483 D CA 0.041 54.043 54.000 0.004 0.000 0.834 483 D CB -1.397 39.413 40.800 0.017 0.000 1.395 483 D HN 0.441 nan 8.370 nan 0.000 0.778 484 F N 0.779 120.729 119.950 -0.001 0.000 2.588 484 F HA 0.549 5.076 4.527 -0.000 0.000 0.367 484 F C 1.343 177.143 175.800 -0.000 0.000 1.228 484 F CA 0.290 58.294 58.000 0.006 0.000 1.289 484 F CB -0.147 38.874 39.000 0.035 0.000 1.738 484 F HN 1.069 nan 8.300 nan 0.000 0.680 485 G N 1.881 110.662 108.800 -0.032 0.000 4.579 485 G HA2 0.449 4.409 3.960 -0.000 0.000 0.237 485 G HA3 0.449 4.409 3.960 -0.000 0.000 0.237 485 G C -0.342 174.508 174.900 -0.084 0.000 2.441 485 G CA -0.444 44.609 45.100 -0.077 0.000 0.613 485 G HN 0.901 nan 8.290 nan 0.000 0.284 486 L N 0.375 121.555 121.223 -0.071 0.000 2.697 486 L HA 0.540 4.880 4.340 -0.000 0.000 0.239 486 L C 1.771 178.601 176.870 -0.068 0.000 1.430 486 L CA 0.117 54.927 54.840 -0.050 0.000 1.193 486 L CB -0.948 41.102 42.059 -0.015 0.000 1.516 486 L HN 0.258 nan 8.230 nan 0.000 0.439 487 A N 1.449 124.196 122.820 -0.121 0.000 1.858 487 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 487 A C 2.512 180.118 177.584 0.037 0.000 1.190 487 A CA 1.827 53.755 52.037 -0.181 0.000 0.617 487 A CB -0.706 18.102 19.000 -0.320 0.000 0.827 487 A HN 0.636 nan 8.150 nan 0.000 0.443 488 A N -0.200 122.651 122.820 0.050 0.000 1.865 488 A HA 0.121 4.440 4.320 -0.000 0.000 0.217 488 A C 2.564 180.223 177.584 0.125 0.000 1.191 488 A CA 2.501 54.575 52.037 0.062 0.000 0.623 488 A CB -1.236 17.723 19.000 -0.069 0.000 0.826 488 A HN 1.139 nan 8.150 nan 0.000 0.444 489 A N 0.093 122.985 122.820 0.119 0.000 1.851 489 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 489 A C 2.162 179.842 177.584 0.160 0.000 1.195 489 A CA 1.705 53.842 52.037 0.166 0.000 0.622 489 A CB -0.759 18.269 19.000 0.047 0.000 0.831 489 A HN 0.513 nan 8.150 nan 0.000 0.444 490 I N -0.369 120.264 120.570 0.104 0.000 2.127 490 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 490 I C 3.036 179.252 176.117 0.166 0.000 1.075 490 I CA 1.256 62.614 61.300 0.098 0.000 1.334 490 I CB -0.661 37.358 38.000 0.031 0.000 1.040 490 I HN 0.405 nan 8.210 nan 0.000 0.405 491 A N 0.329 123.307 122.820 0.263 0.000 1.851 491 A HA -0.292 4.028 4.320 -0.000 0.000 0.216 491 A C 2.468 180.326 177.584 0.457 0.000 1.195 491 A CA 2.792 55.089 52.037 0.434 0.000 0.622 491 A CB -1.349 18.017 19.000 0.611 0.000 0.831 491 A HN 0.421 nan 8.150 nan 0.000 0.444 492 T N -0.792 113.979 114.554 0.362 0.000 2.699 492 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 492 T C 2.012 176.913 174.700 0.335 0.000 1.036 492 T CA 3.142 65.448 62.100 0.343 0.000 1.147 492 T CB -1.073 68.001 68.868 0.344 0.000 0.862 492 T HN 0.799 nan 8.240 nan 0.000 0.446 493 L N 1.978 123.371 121.223 0.284 0.000 1.944 493 L HA 0.145 4.485 4.340 -0.000 0.000 0.218 493 L C 3.501 180.467 176.870 0.159 0.000 1.075 493 L CA 3.342 58.320 54.840 0.230 0.000 0.767 493 L CB -2.122 40.045 42.059 0.181 0.000 0.890 493 L HN 0.654 nan 8.230 nan 0.000 0.434 494 I N -1.513 119.106 120.570 0.081 0.000 2.145 494 I HA -0.273 3.897 4.170 -0.000 0.000 0.244 494 I C 2.657 178.746 176.117 -0.046 0.000 1.075 494 I CA 2.911 64.181 61.300 -0.050 0.000 1.332 494 I CB -1.585 36.291 38.000 -0.207 0.000 1.033 494 I HN 0.518 nan 8.210 nan 0.000 0.410 495 F N -0.411 119.596 119.950 0.096 0.000 2.031 495 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 495 F C 2.227 178.071 175.800 0.073 0.000 1.133 495 F CA 2.274 60.323 58.000 0.081 0.000 1.188 495 F CB -1.113 37.941 39.000 0.090 0.000 0.974 495 F HN 0.281 nan 8.300 nan 0.000 0.473 496 L N 0.296 121.695 121.223 0.294 0.000 2.013 496 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 496 L C 2.222 179.147 176.870 0.091 0.000 1.073 496 L CA 1.535 56.482 54.840 0.179 0.000 0.753 496 L CB -1.239 40.933 42.059 0.187 0.000 0.890 496 L HN 0.260 nan 8.230 nan 0.000 0.432 497 L N -1.350 119.915 121.223 0.070 0.000 2.012 497 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 497 L C 2.348 179.250 176.870 0.054 0.000 1.073 497 L CA 1.837 56.697 54.840 0.033 0.000 0.748 497 L CB -0.382 41.708 42.059 0.052 0.000 0.891 497 L HN 0.150 nan 8.230 nan 0.000 0.431 498 V N 0.437 120.396 119.914 0.074 0.000 2.380 498 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 498 V C 2.673 178.809 176.094 0.070 0.000 1.063 498 V CA 1.870 64.212 62.300 0.070 0.000 1.055 498 V CB -1.828 30.045 31.823 0.084 0.000 0.657 498 V HN 0.702 nan 8.190 nan 0.000 0.455 499 G N -0.379 108.470 108.800 0.081 0.000 2.469 499 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 499 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 499 G C 1.734 176.652 174.900 0.030 0.000 1.136 499 G CA 1.211 46.346 45.100 0.058 0.000 0.759 499 G HN 0.648 nan 8.290 nan 0.000 0.562 500 A N 0.550 123.385 122.820 0.025 0.000 1.873 500 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 500 A C 2.450 180.049 177.584 0.026 0.000 1.186 500 A CA 1.221 53.266 52.037 0.014 0.000 0.616 500 A CB -0.427 18.590 19.000 0.029 0.000 0.823 500 A HN 0.341 nan 8.150 nan 0.000 0.442 501 L N -0.558 120.688 121.223 0.039 0.000 1.990 501 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 501 L C 3.139 180.027 176.870 0.030 0.000 1.072 501 L CA 1.398 56.261 54.840 0.039 0.000 0.755 501 L CB -0.715 41.368 42.059 0.041 0.000 0.889 501 L HN 0.457 nan 8.230 nan 0.000 0.432 502 A N 0.366 123.205 122.820 0.031 0.000 1.851 502 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 502 A C 2.156 179.750 177.584 0.016 0.000 1.195 502 A CA 1.689 53.741 52.037 0.026 0.000 0.622 502 A CB -0.632 18.386 19.000 0.031 0.000 0.831 502 A HN 0.295 nan 8.150 nan 0.000 0.444 503 I N 0.093 120.669 120.570 0.010 0.000 2.194 503 I HA -0.209 3.961 4.170 -0.000 0.000 0.246 503 I C 2.548 178.664 176.117 -0.002 0.000 1.093 503 I CA 1.222 62.521 61.300 -0.002 0.000 1.355 503 I CB -1.604 36.386 38.000 -0.017 0.000 1.046 503 I HN 0.133 nan 8.210 nan 0.000 0.413 504 V N 1.245 121.162 119.914 0.006 0.000 2.252 504 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 504 V C 2.302 178.403 176.094 0.012 0.000 1.056 504 V CA 2.503 64.810 62.300 0.012 0.000 1.022 504 V CB -1.057 30.783 31.823 0.028 0.000 0.641 504 V HN 0.434 nan 8.190 nan 0.000 0.445 505 N N -0.506 118.202 118.700 0.014 0.000 2.104 505 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 505 N C 1.663 177.178 175.510 0.008 0.000 1.024 505 N CA 1.514 54.572 53.050 0.013 0.000 0.853 505 N CB -0.195 38.301 38.487 0.015 0.000 1.008 505 N HN 0.421 nan 8.380 nan 0.000 0.424 506 L N 1.186 122.412 121.223 0.005 0.000 1.956 506 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 506 L C 1.799 178.668 176.870 -0.001 0.000 1.073 506 L CA 1.884 56.725 54.840 0.001 0.000 0.762 506 L CB -0.579 41.479 42.059 -0.002 0.000 0.889 506 L HN 0.041 nan 8.230 nan 0.000 0.433 507 K N 0.472 120.869 120.400 -0.005 0.000 1.978 507 K HA 0.016 4.336 4.320 -0.000 0.000 0.214 507 K C 1.172 177.770 176.600 -0.003 0.000 1.049 507 K CA 1.208 57.491 56.287 -0.007 0.000 0.939 507 K CB -0.804 31.689 32.500 -0.013 0.000 0.721 507 K HN 0.533 nan 8.250 nan 0.000 0.441 508 A N 0.347 123.168 122.820 0.001 0.000 2.310 508 A HA 0.308 4.628 4.320 -0.000 0.000 0.260 508 A C 0.358 177.945 177.584 0.005 0.000 1.112 508 A CA 0.738 52.777 52.037 0.003 0.000 0.804 508 A CB 0.486 19.491 19.000 0.008 0.000 1.081 508 A HN 0.262 nan 8.150 nan 0.000 0.499 509 T N -0.341 114.217 114.554 0.006 0.000 3.897 509 T HA 0.344 4.694 4.350 -0.000 0.000 0.154 509 T C -0.281 174.424 174.700 0.008 0.000 0.495 509 T CA 0.281 62.385 62.100 0.007 0.000 0.906 509 T CB -1.391 67.480 68.868 0.006 0.000 1.366 509 T HN 1.344 nan 8.240 nan 0.000 0.523 510 R N 0.361 120.866 120.500 0.008 0.000 3.917 510 R HA -0.026 4.314 4.340 -0.000 0.000 0.464 510 R C -0.363 175.944 176.300 0.011 0.000 0.241 510 R CA 1.209 57.315 56.100 0.010 0.000 1.459 510 R CB -0.866 29.441 30.300 0.011 0.000 1.084 510 R HN 0.640 nan 8.270 nan 0.000 0.525 511 M N -1.404 118.206 119.600 0.017 0.000 3.782 511 M HA 0.233 4.713 4.480 -0.000 0.000 0.341 511 M C -0.447 175.875 176.300 0.036 0.000 1.544 511 M CA -0.963 54.349 55.300 0.019 0.000 0.892 511 M CB 1.510 34.115 32.600 0.008 0.000 2.101 511 M HN 0.507 nan 8.290 nan 0.000 0.498 512 K N 0.067 120.489 120.400 0.036 0.000 2.564 512 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 512 K C 0.388 177.072 176.600 0.140 0.000 1.120 512 K CA 1.847 58.173 56.287 0.066 0.000 0.848 512 K CB -0.041 32.462 32.500 0.004 0.000 0.988 512 K HN 0.591 nan 8.250 nan 0.000 0.499 513 F N -0.881 119.064 119.950 -0.008 0.000 2.743 513 F HA 0.212 4.739 4.527 -0.000 0.000 0.356 513 F C 0.061 175.857 175.800 -0.008 0.000 0.845 513 F CA -0.281 57.714 58.000 -0.008 0.000 1.058 513 F CB -0.354 38.642 39.000 -0.007 0.000 0.952 513 F HN 0.487 nan 8.300 nan 0.000 0.620 514 D N 0.000 119.997 120.400 -0.671 0.000 6.856 514 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 514 D CA 0.000 53.594 54.000 -0.677 0.000 0.868 514 D CB 0.000 40.584 40.800 -0.360 0.000 0.688 514 D HN 0.000 nan 8.370 nan 0.000 0.683