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_H 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 2.160 122.186 119.950 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 2.351 60.355 58.000 0.007 0.000 1.245 42 F CB -0.033 38.961 39.000 -0.009 0.000 0.995 42 F HN 0.191 nan 8.300 nan 0.000 0.481 43 A N 0.810 123.669 122.820 0.065 0.000 1.927 43 A HA -0.240 4.079 4.320 -0.000 0.000 0.220 43 A C 2.247 179.760 177.584 -0.120 0.000 1.185 43 A CA 2.203 54.227 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 -1.417 119.113 120.570 -0.068 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 1.993 63.258 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 -0.667 113.752 114.554 -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 2.502 64.421 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 0.967 115.191 114.554 -0.549 0.000 2.897 46 T HA -0.033 4.317 4.350 -0.000 0.000 0.271 46 T C 1.833 176.409 174.700 -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 1.061 122.180 121.223 -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 2.085 56.873 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 -2.564 117.970 120.570 -0.061 0.000 2.163 48 I HA -0.281 3.888 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 -0.733 37.248 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 -1.149 40.861 42.059 -0.081 0.000 0.890 49 L HN 0.508 nan 8.230 nan 0.000 0.432 50 S N -1.593 114.090 115.700 -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 1.066 123.931 122.820 0.075 0.000 1.883 52 A HA 0.020 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 -1.582 17.414 19.000 -0.007 0.000 0.822 52 A HN 0.562 nan 8.150 nan 0.000 0.444 53 G N -0.358 108.473 108.800 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 46.208 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 1.155 56.026 54.840 0.052 0.000 0.747 54 L CB -0.358 41.713 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 4.320 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 1.238 59.335 58.100 -0.004 0.000 1.106 55 Y CB -0.548 37.909 38.460 -0.005 0.000 0.968 55 Y HN 0.101 nan 8.280 nan 0.000 0.484 68 V N -0.247 119.676 119.914 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 4.210 66.517 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 -0.165 4.385 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 3.569 61.677 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 -1.021 30.686 31.700 0.012 0.000 0.791 71 G N -1.182 107.620 108.800 0.002 0.000 2.480 71 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.216 71 G HA3 -0.278 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 1.619 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 1.324 120.927 119.600 0.006 0.000 2.213 72 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 72 M C 2.984 179.300 176.300 0.026 0.000 1.062 72 M CA 0.926 56.234 55.300 0.013 0.000 1.105 72 M CB -1.339 31.268 32.600 0.013 0.000 1.385 72 M HN 0.336 nan 8.290 nan 0.000 0.417 73 A N 0.166 123.002 122.820 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 54.361 52.037 0.040 0.000 0.638 73 A CB -1.596 17.422 19.000 0.030 0.000 0.823 73 A HN 0.513 nan 8.150 nan 0.000 0.451 74 G N -1.057 107.773 108.800 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 46.464 45.100 0.038 0.000 0.767 74 G HN 0.512 nan 8.290 nan 0.000 0.552 75 M N 0.671 120.301 119.600 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 57.328 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 0.345 109.210 108.800 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 0.698 45.872 45.100 0.123 0.000 0.771 76 G HN 0.377 nan 8.290 nan 0.000 0.545 77 L N -0.508 120.839 121.223 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 1.489 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 0.188 nan 8.230 nan 0.000 0.433 78 F N -1.320 118.712 119.950 0.137 0.000 2.039 78 F HA -0.157 4.369 4.527 -0.000 0.000 0.294 78 F C 2.308 178.180 175.800 0.119 0.000 1.130 78 F CA 1.679 59.757 58.000 0.131 0.000 1.189 78 F CB -1.179 37.868 39.000 0.078 0.000 0.983 78 F HN -0.133 nan 8.300 nan 0.000 0.471 79 V N -0.314 119.772 119.914 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 1.370 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 -0.728 120.578 121.223 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 2.018 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 1.217 121.193 119.950 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 1.591 59.611 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 1.436 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 2.361 179.155 176.870 -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 -0.947 30.828 31.823 -0.081 0.000 0.637 84 V HN 0.501 nan 8.190 nan 0.000 0.444 85 C N -0.367 118.723 119.300 -0.350 0.000 2.413 85 C HA -0.179 4.280 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 1.498 60.333 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 1.130 62.470 61.300 0.067 0.000 1.368 87 I CB -0.913 37.106 38.000 0.031 0.000 1.058 87 I HN 0.222 nan 8.210 nan 0.000 0.410 88 A N 1.122 124.062 122.820 0.200 0.000 1.819 88 A HA -0.131 4.189 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 1.433 53.690 52.037 0.367 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 0.698 121.230 120.570 -0.064 0.000 2.290 89 I HA -0.276 3.893 4.170 -0.000 0.000 0.253 89 I C 1.993 177.929 176.117 -0.302 0.000 1.112 89 I CA 1.233 62.433 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 1.494 124.138 122.820 -0.294 0.000 3.717 90 A HA 0.154 4.473 4.320 -0.000 0.000 0.290 90 A C 0.741 178.070 177.584 -0.425 0.000 2.236 90 A CA 1.151 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 1.091 nan 8.150 nan 0.000 0.507 91 F N -2.535 117.195 119.950 -0.367 0.000 2.183 91 F HA 0.290 4.817 4.527 -0.000 0.000 0.318 91 F C 1.235 176.896 175.800 -0.231 0.000 1.269 91 F CA 0.633 58.461 58.000 -0.286 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 -1.900 112.604 114.554 -0.084 0.000 3.586 92 T HA 0.030 4.380 4.350 -0.000 0.000 0.133 92 T C 0.898 175.630 174.700 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 2.392 122.653 120.300 -0.065 0.000 3.133 94 Y HA -0.126 4.423 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 -1.530 36.893 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 4.329 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 59.185 58.200 0.018 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 0.014 115.702 115.700 -0.020 0.000 3.895 96 S HA 0.232 4.702 4.470 -0.000 0.000 0.096 96 S C -0.452 174.097 174.600 -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 62.602 63.200 -0.048 0.000 1.078 96 S HN 1.093 nan 8.310 nan 0.000 0.717 97 T N -0.971 113.506 114.554 -0.128 0.000 4.617 97 T HA 0.441 4.791 4.350 -0.000 0.000 0.204 97 T C -0.545 174.009 174.700 -0.244 0.000 0.898 97 T CA -0.439 61.565 62.100 -0.159 0.000 1.387 97 T CB -0.744 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 0.420 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 0.392 176.230 176.000 -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 54.903 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 1.316 121.259 119.950 -0.012 0.000 2.184 102 F HA -0.030 4.496 4.527 -0.000 0.000 0.301 102 F C 2.585 178.383 175.800 -0.005 0.000 1.076 102 F CA 1.930 59.926 58.000 -0.008 0.000 1.295 102 F CB -0.878 38.120 39.000 -0.003 0.000 1.026 102 F HN 0.830 nan 8.300 nan 0.000 0.494 103 E N 0.601 120.904 120.200 0.173 0.000 2.033 103 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 103 E C 2.345 178.990 176.600 0.074 0.000 1.011 103 E CA 1.767 58.228 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 0.197 120.726 120.500 0.048 0.000 2.081 104 R HA -0.050 4.289 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 1.196 57.312 56.100 0.026 0.000 0.960 104 R CB -1.232 29.065 30.300 -0.005 0.000 0.856 104 R HN 0.359 nan 8.270 nan 0.000 0.436 105 A N 1.819 124.678 122.820 0.064 0.000 1.927 105 A HA -0.288 4.031 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 -0.342 119.506 119.800 0.079 0.000 2.020 106 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 106 Q C 1.967 177.987 176.000 0.033 0.000 0.982 106 Q CA 2.008 57.840 55.803 0.049 0.000 0.838 106 Q CB -0.290 28.474 28.738 0.043 0.000 0.899 106 Q HN 0.781 nan 8.270 nan 0.000 0.423 107 E N -0.292 119.927 120.200 0.032 0.000 2.049 107 E HA -0.207 4.143 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 1.873 58.286 56.400 0.021 0.000 0.809 107 E CB -0.053 29.659 29.700 0.019 0.000 0.749 107 E HN 0.259 nan 8.360 nan 0.000 0.450 108 V N 1.329 121.253 119.914 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 1.700 64.006 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 -0.843 120.390 121.223 0.017 0.000 2.027 109 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 109 L C 2.400 179.277 176.870 0.012 0.000 1.074 109 L CA 1.455 56.304 54.840 0.016 0.000 0.745 109 L CB -0.421 41.651 42.059 0.021 0.000 0.898 109 L HN 0.344 nan 8.230 nan 0.000 0.433 110 L N 0.034 121.265 121.223 0.014 0.000 1.948 110 L HA -0.256 4.083 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 -0.094 4.545 4.640 -0.000 0.000 0.256 111 D C 0.613 176.917 176.300 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 0.604 121.107 120.500 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 -0.573 29.730 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 1.626 177.052 175.510 -0.140 0.000 1.075 263 N CA 1.844 54.828 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 1.114 121.082 119.950 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 0.057 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 2.234 177.004 174.700 0.116 0.000 1.050 265 T CA 2.311 64.478 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 -0.142 4.198 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 1.948 58.077 56.100 0.048 0.000 0.957 266 R CB -1.175 29.130 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 -0.306 3.814 4.120 -0.000 0.000 0.246 267 V C 2.153 178.300 176.094 0.089 0.000 1.045 267 V CA 2.224 64.606 62.300 0.137 0.000 1.004 267 V CB -0.756 31.289 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 59.257 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 0.088 114.750 114.554 0.181 0.000 3.354 269 T HA 0.097 4.447 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 -0.006 62.143 62.100 0.082 0.000 1.742 269 T CB -0.977 67.930 68.868 0.065 0.000 1.109 269 T HN 0.085 nan 8.240 nan 0.000 0.657 270 D N 1.181 121.583 120.400 0.004 0.000 2.639 270 D HA 0.324 4.963 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 -0.866 119.318 120.200 -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 56.884 56.400 -0.019 0.000 1.490 271 E CB -0.891 28.802 29.700 -0.012 0.000 4.197 271 E HN 0.508 nan 8.360 nan 0.000 0.849 272 G N 2.454 111.254 108.800 0.001 0.000 2.434 272 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.214 272 G HA3 -0.026 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 1.797 46.901 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 4.073 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 0.633 61.950 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 3.037 122.844 119.800 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 0.037 0.000 1.246 274 Q CA 0.571 56.375 55.803 0.000 0.000 0.895 274 Q CB 0.316 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 2.717 123.179 120.400 0.103 0.000 2.824 275 K HA 0.096 4.416 4.320 -0.000 0.000 0.178 275 K C -1.518 175.162 176.600 0.134 0.000 1.749 275 K CA 0.120 56.463 56.287 0.093 0.000 1.342 275 K CB 0.157 32.687 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 1.315 178.787 177.300 0.288 0.000 1.153 276 P CA 1.042 64.235 63.100 0.155 0.000 0.848 276 P CB 0.056 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 4.291 4.527 -0.000 0.000 0.299 277 F C 2.233 178.134 175.800 0.167 0.000 1.100 277 F CA 1.496 59.631 58.000 0.224 0.000 1.226 277 F CB -0.786 38.249 39.000 0.058 0.000 0.983 277 F HN -0.270 nan 8.300 nan 0.000 0.479 278 L N -0.096 121.351 121.223 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 -2.479 39.686 42.059 0.177 0.000 0.896 278 L HN 0.259 nan 8.230 nan 0.000 0.432 279 A N 0.970 123.894 122.820 0.173 0.000 1.883 279 A HA -0.223 4.096 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 2.046 54.171 52.037 0.146 0.000 0.624 279 A CB -0.754 18.269 19.000 0.037 0.000 0.822 279 A HN 0.532 nan 8.150 nan 0.000 0.444 280 I N -3.959 116.704 120.570 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 2.178 63.583 61.300 0.174 0.000 1.347 280 I CB -0.635 37.411 38.000 0.077 0.000 1.044 280 I HN 0.208 nan 8.210 nan 0.000 0.408 281 F N 2.263 122.206 119.950 -0.011 0.000 2.065 281 F HA -0.233 4.293 4.527 -0.000 0.000 0.298 281 F C 2.344 178.203 175.800 0.099 0.000 1.112 281 F CA 2.525 60.541 58.000 0.027 0.000 1.212 281 F CB -0.594 38.499 39.000 0.155 0.000 0.975 281 F HN -0.093 nan 8.300 nan 0.000 0.476 282 V N 0.747 120.858 119.914 0.328 0.000 2.252 282 V HA -0.379 3.740 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 64.635 62.300 0.219 0.000 1.022 282 V CB -1.409 30.565 31.823 0.252 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 3.052 60.386 57.345 -0.017 0.000 1.270 283 W CB -0.842 28.599 29.460 -0.032 0.000 1.167 283 W HN 0.504 nan 8.180 nan 0.000 0.467 284 T N 0.126 114.340 114.554 -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 2.310 63.917 62.100 -0.821 0.000 1.154 284 T CB -1.257 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 -0.362 0.000 2.220 285 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 285 V C 3.015 179.057 176.094 -0.088 0.000 1.049 285 V CA 2.016 64.292 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 0.123 119.973 119.914 -0.107 0.000 2.453 286 V HA -0.310 3.810 4.120 -0.000 0.000 0.252 286 V C 2.176 178.144 176.094 -0.211 0.000 1.068 286 V CA 2.476 64.726 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 -0.626 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 2.051 59.591 58.000 -0.767 0.000 1.212 287 F CB -0.840 37.446 39.000 -1.190 0.000 0.975 287 F HN 0.139 nan 8.300 nan 0.000 0.476 288 S N 1.722 116.892 115.700 -0.882 0.000 2.359 288 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 288 S C 2.177 176.564 174.600 -0.354 0.000 1.035 288 S CA 1.737 59.350 58.200 -0.979 0.000 1.018 288 S CB -0.831 61.539 63.200 -1.385 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 0.040 0.000 1.955 289 L HA -0.138 4.201 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 1.710 56.677 54.840 0.211 0.000 0.755 289 L CB -1.004 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 -2.646 117.906 120.570 -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 1.739 62.988 61.300 -0.084 0.000 1.363 290 I CB -1.037 36.880 38.000 -0.138 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 -0.222 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 2.181 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 1.191 121.047 119.914 -0.096 0.000 2.282 292 V HA -0.188 3.932 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 2.026 64.323 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 2.185 177.981 175.800 -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 -0.438 121.037 121.223 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 1.756 56.765 54.840 0.281 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 -0.140 114.485 114.554 0.118 0.000 2.620 295 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 295 T C 1.957 176.716 174.700 0.098 0.000 1.044 295 T CA 1.788 63.946 62.100 0.096 0.000 1.161 295 T CB -0.504 68.371 68.868 0.012 0.000 0.862 295 T HN 0.057 nan 8.240 nan 0.000 0.438 296 V N 1.362 121.313 119.914 0.063 0.000 2.261 296 V HA -0.172 3.948 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 1.765 64.089 62.300 0.039 0.000 1.015 296 V CB -1.274 30.543 31.823 -0.009 0.000 0.642 296 V HN 0.590 nan 8.190 nan 0.000 0.446 297 A N -0.276 122.585 122.820 0.069 0.000 1.915 297 A HA -0.252 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 2.764 54.852 52.037 0.085 0.000 0.647 297 A CB -0.857 18.245 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 -0.082 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 1.730 64.069 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 0.609 nan 8.190 nan 0.000 0.449 299 G N -0.218 108.575 108.800 -0.010 0.000 2.586 299 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.218 299 G HA3 -0.398 3.562 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 1.648 46.718 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 4.407 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 32.421 32.600 0.133 0.000 1.334 300 M HN 0.098 nan 8.290 nan 0.000 0.407 301 V N 1.204 121.269 119.914 0.252 0.000 2.324 301 V HA -0.331 3.788 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 2.008 64.371 62.300 0.105 0.000 1.042 301 V CB -0.773 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 4.136 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 56.591 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 -0.532 122.297 122.820 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 2.032 54.092 52.037 0.038 0.000 0.629 303 A CB -1.563 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 0.904 122.193 121.223 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 0.731 120.672 119.914 0.045 0.000 2.219 306 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 306 V C 2.062 178.171 176.094 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 -0.358 119.467 119.800 0.042 0.000 2.239 307 Q HA -0.081 4.259 4.340 -0.000 0.000 0.219 307 Q C 1.411 177.432 176.000 0.036 0.000 0.901 307 Q CA 0.023 55.833 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 2.900 124.151 121.300 -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 1.233 58.529 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 -0.803 119.325 120.200 -0.119 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 2.123 124.875 122.820 -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 1.546 53.587 52.037 0.007 0.000 0.629 310 A CB -0.431 18.658 19.000 0.149 0.000 0.834 310 A HN 0.276 nan 8.150 nan 0.000 0.447 311 L N 1.516 122.798 121.223 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 4.384 4.340 -0.000 0.000 0.277 312 R C 1.222 177.476 176.300 -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 1.242 110.025 108.800 -0.028 0.000 2.179 313 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.257 313 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.257 313 G C 0.791 175.680 174.900 -0.017 0.000 1.010 313 G CA 0.896 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 -0.021 120.334 120.400 -0.076 0.000 2.113 314 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 314 K C 2.516 179.130 176.600 0.024 0.000 1.047 314 K CA 2.027 58.266 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 1.971 124.815 122.820 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 2.303 54.377 52.037 0.061 0.000 0.629 315 A CB -0.928 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 -1.408 118.594 119.914 0.146 0.000 2.261 316 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 316 V C 2.413 178.628 176.094 0.201 0.000 1.047 316 V CA 2.152 64.546 62.300 0.158 0.000 1.015 316 V CB -1.189 30.729 31.823 0.159 0.000 0.642 316 V HN 0.633 nan 8.190 nan 0.000 0.446 317 Y N 0.447 120.762 120.300 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 1.989 60.105 58.100 0.027 0.000 1.179 317 Y CB -0.723 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 2.495 58.658 56.100 0.105 0.000 0.934 318 R CB -0.628 29.716 30.300 0.074 0.000 0.846 318 R HN 0.290 nan 8.270 nan 0.000 0.431 319 V N -0.428 119.533 119.914 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 1.999 64.338 62.300 0.064 0.000 1.022 319 V CB -1.052 30.803 31.823 0.054 0.000 0.641 319 V HN 0.292 nan 8.190 nan 0.000 0.445 320 L N -0.444 120.815 121.223 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 1.965 56.836 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 -0.284 4.056 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 1.215 56.136 54.840 0.135 0.000 0.752 321 L CB -0.485 41.602 42.059 0.047 0.000 0.891 321 L HN 0.208 nan 8.230 nan 0.000 0.432 322 I N -0.273 120.366 120.570 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 1.328 62.705 61.300 0.130 0.000 1.357 322 I CB -0.400 37.668 38.000 0.114 0.000 1.051 322 I HN 0.098 nan 8.210 nan 0.000 0.409 323 L N 0.837 122.096 121.223 0.059 0.000 2.113 323 L HA -0.293 4.046 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 1.942 56.802 54.840 0.034 0.000 0.787 323 L CB -2.450 39.638 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 -1.700 0.000 0.792 325 Y N 0.515 120.661 120.300 -0.257 0.000 2.200 325 Y HA -0.069 4.480 4.550 -0.000 0.000 0.290 325 Y C 2.751 178.656 175.900 0.007 0.000 1.137 325 Y CA 0.468 58.532 58.100 -0.059 0.000 1.163 325 Y CB -1.425 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 -0.141 122.745 122.820 0.111 0.000 1.842 326 A HA -0.155 4.165 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 1.545 53.614 52.037 0.054 0.000 0.630 326 A CB -1.430 17.607 19.000 0.061 0.000 0.839 326 A HN 0.036 nan 8.150 nan 0.000 0.447 327 V N 1.453 121.436 119.914 0.114 0.000 2.963 327 V HA 0.142 4.261 4.120 -0.000 0.000 0.306 327 V C -1.824 174.381 176.094 0.185 0.000 1.077 327 V CA -1.169 61.220 62.300 0.148 0.000 1.124 327 V CB 0.620 32.551 31.823 0.180 0.000 0.987 327 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 0.092 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 -1.078 114.821 115.700 0.332 0.000 2.371 329 S HA -0.069 4.400 4.470 -0.000 0.000 0.221 329 S C 1.573 176.376 174.600 0.339 0.000 1.036 329 S CA 0.653 59.070 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 3.296 123.335 119.950 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 1.624 59.690 58.000 0.110 0.000 1.192 330 F CB -0.647 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 0.239 120.622 120.570 -0.311 0.000 2.315 331 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 331 I C 2.217 178.243 176.117 -0.152 0.000 1.117 331 I CA 1.814 62.825 61.300 -0.481 0.000 1.404 331 I CB -1.040 36.851 38.000 -0.181 0.000 1.071 331 I HN 0.382 nan 8.210 nan 0.000 0.419 332 S N 1.778 117.497 115.700 0.032 0.000 2.365 332 S HA -0.216 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 2.328 60.532 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 1.220 121.909 120.570 0.198 0.000 2.361 333 I HA -0.100 4.069 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 -1.105 37.032 38.000 0.228 0.000 1.073 333 I HN 0.183 nan 8.210 nan 0.000 0.424 334 L N 0.792 122.025 121.223 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 2.281 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 -2.990 117.537 120.570 -0.072 0.000 2.248 335 I HA -0.344 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 62.935 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 2.093 60.087 58.000 -0.011 0.000 1.212 336 F CB -0.260 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 0.488 121.089 120.400 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 1.685 58.177 56.287 0.341 0.000 0.929 337 K CB -0.901 31.756 32.500 0.262 0.000 0.714 337 K HN 0.328 nan 8.250 nan 0.000 0.443 338 G N 1.443 110.322 108.800 0.132 0.000 2.485 338 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.221 338 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.221 338 G C 1.526 176.455 174.900 0.047 0.000 1.115 338 G CA 1.071 46.204 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 2.057 178.818 176.870 -0.181 0.000 1.074 339 L CA 0.445 55.206 54.840 -0.132 0.000 0.748 339 L CB -0.537 41.362 42.059 -0.267 0.000 0.905 339 L HN 0.020 nan 8.230 nan 0.000 0.439 340 F N 0.950 120.884 119.950 -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 -0.113 57.846 58.000 -0.068 0.000 1.441 340 F CB -1.216 37.695 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 0.151 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 53.196 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 0.904 120.745 119.800 0.067 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 -0.814 27.963 28.738 0.065 0.000 0.900 342 Q HN 0.799 nan 8.270 nan 0.000 0.426 343 S N 0.560 116.304 115.700 0.073 0.000 2.336 343 S HA -0.087 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 0.173 58.405 58.200 0.054 0.000 1.001 343 S CB -0.800 62.458 63.200 0.097 0.000 0.953 343 S HN 0.136 nan 8.310 nan 0.000 0.430 344 F N 2.704 122.629 119.950 -0.042 0.000 2.290 344 F HA 0.438 4.965 4.527 -0.000 0.000 0.282 344 F C 1.722 177.502 175.800 -0.033 0.000 1.251 344 F CA 0.820 58.793 58.000 -0.045 0.000 1.269 344 F CB -0.734 38.225 39.000 -0.067 0.000 1.455 344 F HN 0.688 nan 8.300 nan 0.000 0.501 345 G N 1.292 110.194 108.800 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 45.098 45.100 0.050 0.000 0.754 345 G HN 0.641 nan 8.290 nan 0.000 0.467 346 E N 2.145 122.308 120.200 -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 2.911 123.404 120.570 -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 1.785 62.980 61.300 -0.176 0.000 1.318 347 I CB -0.567 37.187 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 -0.187 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 1.699 54.835 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 -0.247 4.233 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 56.987 55.300 -0.012 0.000 1.087 349 M CB -1.047 31.525 32.600 -0.046 0.000 1.278 349 M HN 0.251 nan 8.290 nan 0.000 0.426 350 M N -0.637 118.976 119.600 0.020 0.000 2.159 350 M HA -0.154 4.325 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 1.511 56.840 55.300 0.048 0.000 1.110 350 M CB -0.912 31.714 32.600 0.044 0.000 1.374 350 M HN 0.092 nan 8.290 nan 0.000 0.411 351 L N 1.984 123.278 121.223 0.120 0.000 1.963 351 L HA -0.223 4.117 4.340 -0.000 0.000 0.220 351 L C 3.171 180.134 176.870 0.156 0.000 1.076 351 L CA 2.631 57.566 54.840 0.159 0.000 0.772 351 L CB -1.361 40.767 42.059 0.113 0.000 0.892 351 L HN 0.675 nan 8.230 nan 0.000 0.435 352 S N -0.916 114.837 115.700 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 1.852 353 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 353 A C 2.376 179.983 177.584 0.040 0.000 1.215 353 A CA 1.968 54.028 52.037 0.038 0.000 0.641 353 A CB -1.190 17.824 19.000 0.024 0.000 0.838 353 A HN 0.541 nan 8.150 nan 0.000 0.450 354 L N -2.088 119.169 121.223 0.057 0.000 1.950 354 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 354 L C 1.488 178.348 176.870 -0.017 0.000 1.079 354 L CA 0.549 55.375 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 1.742 177.541 175.800 -0.001 0.000 1.274 355 F CA 0.347 58.351 58.000 0.006 0.000 1.241 355 F CB -0.363 38.645 39.000 0.013 0.000 1.409 355 F HN -0.062 nan 8.300 nan 0.000 0.511 356 G N 0.198 109.144 108.800 0.244 0.000 2.752 356 G HA2 0.043 4.002 3.960 -0.000 0.000 0.209 356 G HA3 0.043 4.002 3.960 -0.000 0.000 0.209 356 G C 0.533 175.479 174.900 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 0.422 32.205 31.823 -0.068 0.000 1.176 357 V HN 0.731 nan 8.190 nan 0.000 0.469 358 K N -0.048 120.322 120.400 -0.051 0.000 3.230 358 K HA 0.256 4.576 4.320 -0.000 0.000 0.193 358 K C -3.059 173.477 176.600 -0.108 0.000 1.300 358 K CA -0.887 55.380 56.287 -0.033 0.000 0.750 358 K CB 0.814 33.317 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 -0.379 176.625 177.300 -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 1.149 123.735 122.820 -0.390 0.000 2.981 360 A HA 0.050 4.370 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 -0.307 51.589 52.037 -0.236 0.000 1.456 360 A CB -1.542 17.370 19.000 -0.147 0.000 1.057 360 A HN 0.628 nan 8.150 nan 0.000 0.602 361 W N 1.125 122.507 121.300 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 1.003 58.442 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 0.651 nan 8.180 nan 0.000 0.467 362 F N 0.432 120.496 119.950 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 -1.395 37.640 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 0.753 175.331 174.600 -0.036 0.000 1.039 363 S CA 0.880 59.111 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 1.322 121.672 120.400 -0.084 0.000 2.443 364 D HA 0.073 4.712 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 -1.500 52.409 54.000 -0.151 0.000 0.879 364 D CB 1.138 41.835 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 0.924 63.723 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 -1.172 113.159 114.554 -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 2.593 64.533 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 0.777 115.216 114.554 -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 -0.319 0.000 0.864 367 T HN 0.409 nan 8.240 nan 0.000 0.455 368 A N 1.907 124.657 122.820 -0.116 0.000 1.873 368 A HA -0.161 4.159 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 1.960 53.923 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 -0.137 4.203 4.340 -0.000 0.000 0.239 369 R C 2.332 178.699 176.300 0.112 0.000 1.137 369 R CA 1.935 57.929 56.100 -0.176 0.000 0.943 369 R CB -1.125 28.976 30.300 -0.331 0.000 0.850 369 R HN 0.518 nan 8.270 nan 0.000 0.433 370 T N 1.386 115.983 114.554 0.073 0.000 2.778 370 T HA -0.194 4.156 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 1.147 63.304 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 0.529 120.125 119.600 -0.006 0.000 2.110 371 M HA -0.132 4.348 4.480 -0.000 0.000 0.257 371 M C 2.016 178.088 176.300 -0.381 0.000 1.071 371 M CA 1.746 56.864 55.300 -0.304 0.000 1.096 371 M CB -0.601 31.781 32.600 -0.363 0.000 1.300 371 M HN 0.221 nan 8.290 nan 0.000 0.411 372 L N 0.543 121.629 121.223 -0.229 0.000 2.017 372 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 372 L C 2.583 179.435 176.870 -0.030 0.000 1.073 372 L CA 1.826 56.562 54.840 -0.173 0.000 0.745 372 L CB -1.732 40.252 42.059 -0.125 0.000 0.894 372 L HN 0.488 nan 8.230 nan 0.000 0.432 373 I N -0.369 120.247 120.570 0.077 0.000 2.087 373 I HA -0.313 3.856 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 2.210 63.568 61.300 0.096 0.000 1.311 373 I CB -0.796 37.249 38.000 0.074 0.000 1.024 373 I HN 0.225 nan 8.210 nan 0.000 0.402 374 I N 0.044 120.602 120.570 -0.020 0.000 2.226 374 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 374 I C 2.376 178.457 176.117 -0.060 0.000 1.100 374 I CA 1.570 62.860 61.300 -0.017 0.000 1.374 374 I CB -1.347 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 1.533 121.301 119.914 -0.244 0.000 2.282 375 V HA -0.382 3.738 4.120 -0.000 0.000 0.249 375 V C 2.571 178.645 176.094 -0.033 0.000 1.057 375 V CA 2.758 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 1.630 54.738 53.050 0.097 0.000 0.852 376 N CB -0.063 38.484 38.487 0.099 0.000 1.003 376 N HN 0.480 nan 8.380 nan 0.000 0.424 377 T N -0.126 114.474 114.554 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 1.817 63.968 62.100 0.086 0.000 1.167 377 T CB -0.494 68.439 68.868 0.108 0.000 0.863 377 T HN 0.491 nan 8.240 nan 0.000 0.431 378 W N 0.919 122.173 121.300 -0.077 0.000 2.358 378 W HA -0.082 4.578 4.660 -0.000 0.000 0.303 378 W C 2.017 178.460 176.519 -0.127 0.000 1.208 378 W CA 0.858 58.115 57.345 -0.145 0.000 1.274 378 W CB -0.477 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 0.794 122.247 121.223 0.382 0.000 2.005 379 L HA 0.085 4.425 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 2.756 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 -1.492 107.315 108.800 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 0.648 45.718 45.100 -0.049 0.000 0.793 380 G HN 0.608 nan 8.290 nan 0.000 0.539 381 Y N 2.491 122.720 120.300 -0.119 0.000 2.193 381 Y HA -0.070 4.479 4.550 -0.000 0.000 0.285 381 Y C -0.149 175.656 175.900 -0.158 0.000 1.166 381 Y CA 0.830 58.866 58.100 -0.107 0.000 1.181 381 Y CB -1.965 36.462 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 1.829 179.056 177.300 -0.121 0.000 1.163 382 P CA 2.317 65.409 63.100 -0.013 0.000 0.889 382 P CB -0.690 30.801 31.700 -0.349 0.000 0.790 383 Y N 0.135 120.159 120.300 -0.460 0.000 2.081 383 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 383 Y C 2.486 178.349 175.900 -0.061 0.000 1.163 383 Y CA 1.613 59.605 58.100 -0.181 0.000 1.135 383 Y CB -0.541 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 -0.325 119.452 119.600 0.295 0.000 2.117 384 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 384 M C 2.286 178.638 176.300 0.086 0.000 1.065 384 M CA 1.648 57.064 55.300 0.194 0.000 1.114 384 M CB -1.101 31.551 32.600 0.087 0.000 1.361 384 M HN 0.559 nan 8.290 nan 0.000 0.408 385 M N 0.767 120.375 119.600 0.015 0.000 2.065 385 M HA -0.156 4.323 4.480 -0.000 0.000 0.259 385 M C 2.023 178.318 176.300 -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 31.658 32.600 -0.154 0.000 1.313 385 M HN 0.173 nan 8.290 nan 0.000 0.408 386 I N -0.602 119.975 120.570 0.011 0.000 2.163 386 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 386 I C 2.237 178.351 176.117 -0.006 0.000 1.085 386 I CA 1.017 62.325 61.300 0.012 0.000 1.347 386 I CB -0.554 37.467 38.000 0.035 0.000 1.044 386 I HN 0.344 nan 8.210 nan 0.000 0.408 387 L N 0.282 121.502 121.223 -0.006 0.000 1.970 387 L HA -0.280 4.059 4.340 -0.000 0.000 0.212 387 L C 2.672 179.542 176.870 -0.000 0.000 1.071 387 L CA 1.844 56.672 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 4.210 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 60.338 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 0.339 119.938 119.600 -0.001 0.000 2.082 389 M HA -0.113 4.367 4.480 -0.000 0.000 0.258 389 M C 2.159 178.453 176.300 -0.011 0.000 1.071 389 M CA 2.413 57.711 55.300 -0.003 0.000 1.103 389 M CB -0.755 31.844 32.600 -0.003 0.000 1.307 389 M HN 0.520 nan 8.290 nan 0.000 0.409 390 G N -0.022 108.769 108.800 -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 0.822 45.910 45.100 -0.021 0.000 0.775 390 G HN 0.388 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 1.219 56.039 54.840 -0.033 0.000 0.745 391 L CB -0.555 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 2.462 179.313 176.870 -0.033 0.000 1.079 392 L CA 1.782 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 -0.310 120.068 120.400 -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 1.765 58.025 56.287 -0.045 0.000 0.927 393 K CB -0.931 31.545 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 -0.985 17.958 19.000 -0.095 0.000 0.821 394 A HN 0.348 nan 8.150 nan 0.000 0.457 395 I N 1.510 122.055 120.570 -0.041 0.000 2.948 395 I HA -0.024 4.145 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 -0.563 176.776 177.300 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 32.472 31.700 0.016 0.000 0.851 397 D N 2.958 123.367 120.400 0.014 0.000 2.126 397 D HA -0.270 4.370 4.640 -0.000 0.000 0.190 397 D C 1.213 177.548 176.300 0.059 0.000 1.001 397 D CA 2.124 56.118 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 1.020 121.444 120.400 0.041 0.000 2.133 398 D HA -0.223 4.417 4.640 -0.000 0.000 0.192 398 D C 2.010 178.359 176.300 0.081 0.000 1.001 398 D CA 0.613 54.640 54.000 0.045 0.000 0.844 398 D CB -0.735 40.080 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 2.439 179.355 176.870 0.075 0.000 1.082 399 L CA 1.723 56.604 54.840 0.069 0.000 0.785 399 L CB -0.414 41.685 42.059 0.067 0.000 0.895 399 L HN 0.098 nan 8.230 nan 0.000 0.439 400 Y N 0.086 120.385 120.300 -0.002 0.000 2.114 400 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 400 Y C 2.587 178.491 175.900 0.006 0.000 1.165 400 Y CA 1.864 59.972 58.100 0.013 0.000 1.148 400 Y CB -0.492 37.969 38.460 0.002 0.000 0.972 400 Y HN 0.272 nan 8.280 nan 0.000 0.504 401 E N -0.399 119.887 120.200 0.144 0.000 2.114 401 E HA -0.327 4.023 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 1.063 57.506 56.400 0.070 0.000 0.810 401 E CB -0.358 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 1.024 123.866 122.820 0.036 0.000 1.873 402 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 402 A C 2.371 179.962 177.584 0.011 0.000 1.193 402 A CA 2.156 54.201 52.037 0.014 0.000 0.629 402 A CB -0.764 18.236 19.000 -0.001 0.000 0.826 402 A HN 0.196 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 1.437 59.636 58.200 -0.001 0.000 1.024 403 S CB -0.636 62.542 63.200 -0.036 0.000 0.861 403 S HN 0.875 nan 8.310 nan 0.000 0.456 404 A N 2.326 125.179 122.820 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 1.791 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 1.556 177.868 176.300 0.019 0.000 1.069 405 M CA 2.075 57.387 55.300 0.020 0.000 1.110 405 M CB -1.887 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 4.796 4.640 -0.000 0.000 0.205 406 D C 0.875 177.188 176.300 0.022 0.000 0.970 406 D CA 1.214 55.223 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 -0.187 108.632 108.800 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 0.157 19.196 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 3.943 3.960 -0.000 0.000 0.240 409 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.240 409 G C -0.765 174.224 174.900 0.149 0.000 1.346 409 G CA 0.408 45.625 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 1.826 179.235 177.300 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 31.148 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 1.090 59.126 58.000 0.060 0.000 1.212 411 F CB -0.475 38.475 39.000 -0.082 0.000 0.973 411 F HN -0.063 nan 8.300 nan 0.000 0.480 412 Q N 0.356 120.338 119.800 0.304 0.000 2.181 412 Q HA -0.206 4.133 4.340 -0.000 0.000 0.205 412 Q C 1.670 177.812 176.000 0.236 0.000 0.980 412 Q CA 1.502 57.431 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 0.264 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 2.092 177.982 175.800 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 -0.221 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 0.233 120.768 120.400 0.226 0.000 1.973 416 K HA -0.083 4.237 4.320 -0.000 0.000 0.210 416 K C 2.020 178.619 176.600 -0.002 0.000 1.045 416 K CA 1.236 57.575 56.287 0.086 0.000 0.937 416 K CB -1.076 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 0.886 121.428 120.570 -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 1.523 62.739 61.300 -0.140 0.000 1.357 417 I CB -1.861 35.941 38.000 -0.328 0.000 1.150 417 I HN 0.236 nan 8.210 nan 0.000 0.402 418 T N 1.358 115.829 114.554 -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 2.039 64.063 62.100 -0.127 0.000 1.156 418 T CB -0.493 68.360 68.868 -0.025 0.000 0.863 418 T HN 0.274 nan 8.240 nan 0.000 0.430 419 L N 2.168 123.158 121.223 -0.389 0.000 1.943 419 L HA 0.066 4.406 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 1.410 56.005 54.840 -0.409 0.000 0.759 419 L CB -0.890 40.879 42.059 -0.482 0.000 0.888 419 L HN 0.247 nan 8.230 nan 0.000 0.433 420 P HA 0.017 nan 4.420 nan 0.000 0.246 420 P C -0.556 176.683 177.300 -0.102 0.000 1.675 420 P CA 0.687 63.717 63.100 -0.117 0.000 0.908 420 P CB 0.012 31.664 31.700 -0.080 0.000 1.890 421 L N 0.447 121.599 121.223 -0.118 0.000 2.342 421 L HA 0.298 4.637 4.340 -0.000 0.000 0.272 421 L C -0.037 176.771 176.870 -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 41.693 42.059 -0.086 0.000 0.902 421 L HN -0.006 nan 8.230 nan 0.000 0.525 422 L N 0.219 121.378 121.223 -0.106 0.000 5.620 422 L HA 0.058 4.397 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 0.336 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 -0.734 119.778 120.570 -0.096 0.000 2.113 423 I HA -0.216 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 1.664 62.911 61.300 -0.089 0.000 1.332 423 I CB -1.202 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 2.200 122.565 120.400 -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 2.275 58.535 56.287 -0.046 0.000 0.932 424 K CB -1.527 30.947 32.500 -0.042 0.000 0.717 424 K HN 0.331 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 1.097 64.179 63.100 -0.029 0.000 0.868 425 P CB -0.133 31.545 31.700 -0.037 0.000 0.788 426 L N 0.077 121.286 121.223 -0.023 0.000 2.012 426 L HA -0.127 4.213 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 2.345 57.181 54.840 -0.006 0.000 0.748 426 L CB -1.800 40.244 42.059 -0.025 0.000 0.891 426 L HN -0.034 nan 8.230 nan 0.000 0.431 427 T N 1.112 115.653 114.554 -0.022 0.000 2.620 427 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 427 T C -0.527 174.168 174.700 -0.009 0.000 1.044 427 T CA 2.244 64.329 62.100 -0.027 0.000 1.161 427 T CB -1.420 67.424 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 1.620 178.943 177.300 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 -0.773 120.486 121.223 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 40.974 42.059 0.156 0.000 0.893 429 L HN -0.061 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 2.395 178.719 176.300 0.041 0.000 1.069 430 M CA 2.439 57.761 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 0.009 120.579 120.570 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 1.701 62.976 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 0.719 123.590 122.820 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 2.470 54.583 52.037 0.126 0.000 0.633 432 A CB -1.261 17.802 19.000 0.105 0.000 0.819 432 A HN 0.589 nan 8.150 nan 0.000 0.448 433 S N -1.438 114.368 115.700 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 60.020 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 0.683 nan 8.310 nan 0.000 0.457 434 F N 2.676 122.624 119.950 -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 1.281 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 0.413 123.448 122.820 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 -1.774 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 0.957 120.941 119.950 0.056 0.000 2.102 436 F HA -0.226 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 1.913 59.950 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 0.638 119.115 118.700 -0.371 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 1.984 54.742 53.050 -0.488 0.000 0.855 437 N CB -0.996 37.134 38.487 -0.594 0.000 1.033 437 N HN 0.416 nan 8.380 nan 0.000 0.423 438 F N 2.098 121.730 119.950 -0.530 0.000 2.027 438 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 438 F C 1.031 176.721 175.800 -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 1.468 120.288 118.700 0.200 0.000 2.906 439 N HA -0.035 4.705 4.740 -0.000 0.000 0.282 439 N C -0.416 175.037 175.510 -0.095 0.000 1.293 439 N CA 0.041 53.154 53.050 0.105 0.000 1.059 439 N CB -1.043 37.579 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 -0.148 52.723 53.050 -0.300 0.000 1.212 440 N CB -0.381 37.979 38.487 -0.212 0.000 1.478 440 N HN 0.302 nan 8.380 nan 0.000 0.548 441 F N 1.665 121.566 119.950 -0.082 0.000 2.043 441 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 441 F C 1.909 177.690 175.800 -0.031 0.000 1.121 441 F CA 1.598 59.569 58.000 -0.049 0.000 1.199 441 F CB -0.118 38.865 39.000 -0.029 0.000 0.968 441 F HN 0.104 nan 8.300 nan 0.000 0.478 442 V N 0.883 120.867 119.914 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 1.897 64.214 62.300 0.027 0.000 1.032 442 V CB -1.183 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 0.085 121.276 121.223 -0.052 0.000 1.990 443 L HA -0.194 4.145 4.340 -0.000 0.000 0.213 443 L C 2.308 179.066 176.870 -0.188 0.000 1.072 443 L CA 2.110 56.903 54.840 -0.079 0.000 0.755 443 L CB -0.714 41.304 42.059 -0.069 0.000 0.889 443 L HN 0.156 nan 8.230 nan 0.000 0.432 444 I N -0.223 120.181 120.570 -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 1.329 62.439 61.300 -0.318 0.000 1.327 444 I CB -1.692 36.097 38.000 -0.352 0.000 1.034 444 I HN 0.454 nan 8.210 nan 0.000 0.405 445 Q N 0.306 119.865 119.800 -0.401 0.000 1.967 445 Q HA -0.238 4.102 4.340 -0.000 0.000 0.210 445 Q C 2.377 178.279 176.000 -0.164 0.000 1.005 445 Q CA 1.714 57.325 55.803 -0.319 0.000 0.862 445 Q CB -0.866 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 2.404 179.235 176.870 -0.064 0.000 1.077 446 L CA 1.260 56.068 54.840 -0.054 0.000 0.747 446 L CB -1.039 41.012 42.059 -0.014 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 4.248 4.340 -0.000 0.000 0.208 447 L C 0.379 177.069 176.870 -0.300 0.000 1.071 447 L CA 1.780 56.511 54.840 -0.182 0.000 0.745 447 L CB -0.110 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 -3.404 110.962 114.554 -0.312 0.000 4.111 448 T HA 0.151 4.501 4.350 -0.000 0.000 0.346 448 T C -0.440 174.118 174.700 -0.237 0.000 0.893 448 T CA -0.699 61.192 62.100 -0.348 0.000 1.011 448 T CB 0.051 68.581 68.868 -0.564 0.000 1.094 448 T HN 0.074 nan 8.240 nan 0.000 0.467 449 N N 2.574 121.183 118.700 -0.151 0.000 2.921 449 N HA 0.350 5.090 4.740 -0.000 0.000 0.325 449 N C 1.769 177.195 175.510 -0.140 0.000 1.194 449 N CA 1.334 54.308 53.050 -0.128 0.000 1.184 449 N CB -0.649 37.799 38.487 -0.066 0.000 1.433 449 N HN 1.150 nan 8.380 nan 0.000 0.539 450 G N -0.567 108.122 108.800 -0.186 0.000 2.205 450 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.269 450 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.269 450 G C 0.679 175.473 174.900 -0.177 0.000 0.977 450 G CA 0.237 45.221 45.100 -0.194 0.000 0.652 450 G HN 0.738 nan 8.290 nan 0.000 0.539 451 G N 1.440 110.148 108.800 -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 -0.910 173.911 174.900 -0.132 0.000 1.282 451 G CA 0.260 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 -0.239 177.067 177.300 0.009 0.000 1.244 452 P CA -0.250 62.843 63.100 -0.011 0.000 0.793 452 P CB 1.105 32.801 31.700 -0.006 0.000 0.984 453 D N -0.821 119.583 120.400 0.007 0.000 2.383 453 D HA 0.112 4.752 4.640 -0.000 0.000 0.248 453 D C 1.727 178.006 176.300 -0.036 0.000 1.170 453 D CA -0.397 53.578 54.000 -0.042 0.000 0.977 453 D CB 0.753 41.517 40.800 -0.059 0.000 1.120 453 D HN 0.171 nan 8.370 nan 0.000 0.481 454 R N 0.667 121.020 120.500 -0.245 0.000 2.073 454 R HA 0.115 4.455 4.340 -0.000 0.000 0.229 454 R C 0.252 176.399 176.300 -0.255 0.000 1.120 454 R CA 0.534 56.318 56.100 -0.527 0.000 0.967 454 R CB -0.365 29.538 30.300 -0.662 0.000 0.862 454 R HN 0.506 nan 8.270 nan 0.000 0.436 455 L N -0.787 120.344 121.223 -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 -1.259 107.486 108.800 -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 0.543 nan 8.290 nan 0.000 0.549 457 T N 1.665 116.157 114.554 -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 1.157 63.193 62.100 -0.106 0.000 1.214 457 T CB 0.806 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 1.303 63.398 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 0.144 114.710 114.554 0.021 0.000 2.771 459 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 459 T C -2.548 172.143 174.700 -0.015 0.000 1.005 459 T CA -1.745 60.376 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 0.263 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 0.773 123.401 122.820 -0.320 0.000 2.251 461 A HA 0.764 5.083 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 18.869 19.000 -0.608 0.000 1.187 461 A HN 0.359 nan 8.150 nan 0.000 0.504 462 G N -3.397 105.173 108.800 -0.384 0.000 2.473 462 G HA2 0.416 4.375 3.960 -0.000 0.000 0.298 462 G HA3 0.416 4.375 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 0.672 120.799 120.300 -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 0.537 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 0.160 174.728 174.700 -0.221 0.000 1.068 464 T CA 0.984 62.687 62.100 -0.661 0.000 1.131 464 T CB -0.561 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 4.662 4.640 -0.000 0.000 0.280 465 D C 0.577 176.909 176.300 0.054 0.000 1.405 465 D CA 0.293 54.252 54.000 -0.068 0.000 1.049 465 D CB 0.027 40.758 40.800 -0.116 0.000 1.127 465 D HN 0.377 nan 8.370 nan 0.000 0.551 466 L N 1.913 123.158 121.223 0.037 0.000 2.428 466 L HA -0.126 4.213 4.340 -0.000 0.000 0.266 466 L C 2.271 179.080 176.870 -0.100 0.000 1.269 466 L CA -0.847 53.934 54.840 -0.099 0.000 0.821 466 L CB 0.213 42.073 42.059 -0.331 0.000 1.095 466 L HN 0.299 nan 8.230 nan 0.000 0.559 467 L N 0.560 121.625 121.223 -0.264 0.000 2.012 467 L HA -0.191 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 1.658 56.391 54.840 -0.179 0.000 0.748 467 L CB -0.839 41.074 42.059 -0.244 0.000 0.891 467 L HN 0.628 nan 8.230 nan 0.000 0.431 468 V N 0.852 120.782 119.914 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 2.475 64.880 62.300 0.175 0.000 1.018 468 V CB -0.462 31.503 31.823 0.235 0.000 0.641 468 V HN 0.597 nan 8.190 nan 0.000 0.445 469 N N -0.947 117.909 118.700 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 2.169 55.380 53.050 0.269 0.000 0.855 469 N CB -0.633 37.869 38.487 0.025 0.000 1.033 469 N HN 0.745 nan 8.380 nan 0.000 0.423 470 Y N 1.712 122.049 120.300 0.061 0.000 2.114 470 Y HA -0.318 4.232 4.550 -0.000 0.000 0.282 470 Y C 2.281 178.233 175.900 0.087 0.000 1.165 470 Y CA 1.313 59.434 58.100 0.034 0.000 1.148 470 Y CB -0.229 38.207 38.460 -0.040 0.000 0.972 470 Y HN 0.080 nan 8.280 nan 0.000 0.504 471 T N 0.082 114.781 114.554 0.241 0.000 2.580 471 T HA -0.314 4.036 4.350 -0.000 0.000 0.265 471 T C 1.363 176.207 174.700 0.239 0.000 1.063 471 T CA 1.923 64.111 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 2.277 122.682 120.300 0.174 0.000 2.114 472 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 472 Y C 2.630 178.657 175.900 0.210 0.000 1.165 472 Y CA 1.266 59.470 58.100 0.172 0.000 1.148 472 Y CB -0.365 38.242 38.460 0.245 0.000 0.972 472 Y HN 0.050 nan 8.280 nan 0.000 0.504 473 R N 0.364 120.962 120.500 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 2.093 58.230 56.100 0.061 0.000 0.935 473 R CB -0.979 29.391 30.300 0.116 0.000 0.842 473 R HN 0.520 nan 8.270 nan 0.000 0.430 474 I N -1.403 119.240 120.570 0.121 0.000 3.443 474 I HA 0.066 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 0.448 61.801 61.300 0.088 0.000 1.210 474 I CB -0.192 37.901 38.000 0.155 0.000 0.999 474 I HN -0.006 nan 8.210 nan 0.000 0.537 475 A N -0.196 122.606 122.820 -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 -0.229 57.646 58.000 -0.208 0.000 0.842 476 F CB 0.341 39.132 39.000 -0.348 0.000 1.848 476 F HN -0.014 nan 8.300 nan 0.000 0.507 477 E N 1.994 122.437 120.200 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 0.141 0.000 1.444 477 E CA 0.972 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 -0.485 108.425 108.800 0.182 0.000 2.797 478 G HA2 0.221 4.180 3.960 -0.000 0.000 0.686 478 G HA3 0.221 4.180 3.960 -0.000 0.000 0.686 478 G C 0.446 175.358 174.900 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 0.002 108.796 108.800 -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 1.415 176.250 174.900 -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 0.975 109.706 108.800 -0.115 0.000 2.394 480 G HA2 0.566 4.525 3.960 -0.000 0.000 0.256 480 G HA3 0.566 4.525 3.960 -0.000 0.000 0.256 480 G C 1.409 176.217 174.900 -0.152 0.000 1.504 480 G CA 0.279 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 0.221 4.180 3.960 -0.000 0.000 0.283 481 G HA3 0.221 4.180 3.960 -0.000 0.000 0.283 481 G C 0.888 175.757 174.900 -0.053 0.000 0.689 481 G CA 0.388 45.437 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 0.047 4.387 4.340 -0.000 0.000 0.204 482 Q C 1.446 177.442 176.000 -0.006 0.000 0.982 482 Q CA 2.401 58.192 55.803 -0.020 0.000 0.850 482 Q CB 0.153 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 -3.472 116.924 120.400 -0.006 0.000 3.709 483 D HA 0.251 4.891 4.640 -0.000 0.000 0.246 483 D C -0.326 175.973 176.300 -0.001 0.000 1.445 483 D CA 0.041 54.043 54.000 0.004 0.000 0.861 483 D CB -1.397 39.413 40.800 0.017 0.000 1.433 483 D HN 0.441 nan 8.370 nan 0.000 0.723 484 F N 0.779 120.728 119.950 -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 58.293 58.000 0.006 0.000 1.289 484 F CB -0.146 38.876 39.000 0.035 0.000 1.738 484 F HN 1.069 nan 8.300 nan 0.000 0.680 485 G N 1.880 110.661 108.800 -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 -0.341 174.509 174.900 -0.084 0.000 2.441 485 G CA -0.444 44.609 45.100 -0.077 0.000 0.613 485 G HN 0.900 nan 8.290 nan 0.000 0.284 486 L N 0.374 121.554 121.223 -0.071 0.000 2.697 486 L HA 0.539 4.879 4.340 -0.000 0.000 0.239 486 L C 1.772 178.602 176.870 -0.068 0.000 1.430 486 L CA 0.119 54.928 54.840 -0.050 0.000 1.193 486 L CB -0.951 41.098 42.059 -0.015 0.000 1.516 486 L HN 0.258 nan 8.230 nan 0.000 0.439 487 A N 1.448 124.195 122.820 -0.121 0.000 1.858 487 A HA -0.061 4.258 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 1.829 53.757 52.037 -0.181 0.000 0.617 487 A CB -0.707 18.101 19.000 -0.320 0.000 0.827 487 A HN 0.636 nan 8.150 nan 0.000 0.443 488 A N -0.200 122.650 122.820 0.050 0.000 1.865 488 A HA 0.120 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 2.504 54.578 52.037 0.062 0.000 0.623 488 A CB -1.236 17.722 19.000 -0.069 0.000 0.826 488 A HN 1.140 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 4.175 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 -0.368 120.264 120.570 0.104 0.000 2.127 490 I HA -0.319 3.850 4.170 -0.000 0.000 0.241 490 I C 3.035 179.252 176.117 0.166 0.000 1.075 490 I CA 1.256 62.615 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 0.329 123.306 122.820 0.263 0.000 1.851 491 A HA -0.291 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 2.791 55.088 52.037 0.434 0.000 0.622 491 A CB -1.349 18.018 19.000 0.611 0.000 0.831 491 A HN 0.421 nan 8.150 nan 0.000 0.444 492 T N -0.791 113.980 114.554 0.362 0.000 2.699 492 T HA -0.174 4.176 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 3.145 65.451 62.100 0.343 0.000 1.147 492 T CB -1.074 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 1.976 123.370 121.223 0.284 0.000 1.944 493 L HA 0.145 4.484 4.340 -0.000 0.000 0.218 493 L C 3.501 180.466 176.870 0.159 0.000 1.075 493 L CA 3.344 58.322 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 -1.516 119.102 120.570 0.080 0.000 2.145 494 I HA -0.272 3.897 4.170 -0.000 0.000 0.244 494 I C 2.657 178.746 176.117 -0.047 0.000 1.075 494 I CA 2.910 64.180 61.300 -0.050 0.000 1.332 494 I CB -1.584 36.292 38.000 -0.207 0.000 1.033 494 I HN 0.518 nan 8.210 nan 0.000 0.410 495 F N -0.412 119.596 119.950 0.096 0.000 2.031 495 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 495 F C 2.227 178.070 175.800 0.073 0.000 1.133 495 F CA 2.273 60.322 58.000 0.081 0.000 1.188 495 F CB -1.111 37.943 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 -1.240 40.932 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 4.130 4.340 -0.000 0.000 0.210 497 L C 2.347 179.250 176.870 0.054 0.000 1.073 497 L CA 1.836 56.696 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 0.437 120.395 119.914 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 1.869 64.211 62.300 0.070 0.000 1.055 498 V CB -1.828 30.045 31.823 0.083 0.000 0.657 498 V HN 0.702 nan 8.190 nan 0.000 0.455 499 G N -0.380 108.469 108.800 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 1.210 46.345 45.100 0.058 0.000 0.759 499 G HN 0.648 nan 8.290 nan 0.000 0.562 500 A N 0.549 123.384 122.820 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 1.219 53.264 52.037 0.014 0.000 0.616 500 A CB -0.427 18.591 19.000 0.029 0.000 0.823 500 A HN 0.341 nan 8.150 nan 0.000 0.442 501 L N -0.557 120.689 121.223 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 1.397 56.260 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 0.368 123.206 122.820 0.031 0.000 1.851 502 A HA -0.201 4.118 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 1.690 53.742 52.037 0.026 0.000 0.622 502 A CB -0.633 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 -0.208 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 1.221 62.520 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 1.245 121.163 119.914 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 2.504 64.811 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 1.664 177.178 175.510 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 -0.216 4.124 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 0.042 nan 8.230 nan 0.000 0.433 507 K N 0.470 120.867 120.400 -0.005 0.000 1.978 507 K HA 0.017 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 1.207 57.490 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 0.739 52.778 52.037 0.003 0.000 0.804 508 A CB 0.486 19.490 19.000 0.008 0.000 1.081 508 A HN 0.262 nan 8.150 nan 0.000 0.499 509 T N -0.341 114.216 114.554 0.006 0.000 3.897 509 T HA 0.344 4.693 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 0.282 62.386 62.100 0.007 0.000 0.906 509 T CB -1.392 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 -0.364 175.943 176.300 0.011 0.000 0.241 510 R CA 1.207 57.313 56.100 0.010 0.000 1.459 510 R CB -0.867 29.440 30.300 0.011 0.000 1.084 510 R HN 0.640 nan 8.270 nan 0.000 0.525 511 M N -1.403 118.207 119.600 0.017 0.000 3.782 511 M HA 0.233 4.712 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 1.511 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 -0.062 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 1.846 58.172 56.287 0.066 0.000 0.848 512 K CB -0.040 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 -0.883 119.063 119.950 -0.008 0.000 2.743 513 F HA 0.212 4.739 4.527 -0.000 0.000 0.356 513 F C 0.060 175.856 175.800 -0.008 0.000 0.845 513 F CA -0.282 57.713 58.000 -0.008 0.000 1.058 513 F CB -0.352 38.644 39.000 -0.007 0.000 0.952 513 F HN 0.486 nan 8.300 nan 0.000 0.620 514 D N 0.000 119.998 120.400 -0.670 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 -0.676 0.000 0.868 514 D CB 0.000 40.584 40.800 -0.359 0.000 0.688 514 D HN 0.000 nan 8.370 nan 0.000 0.683