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 1bm1_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPEWIWLALG TALMGLGTLY FLVKGMGVSD PDAKKFYAIT TLVPAIAFTM DATA SEQUENCE YLSMLLGYGL TMVPFGGEQN PIYWARYADW LFTTPLLLLD LALLVDADQG DATA SEQUENCE TILALVGADG IMIGTGLVGA LTKVYSYRFV WWAISTAAML YILYVLFFGF DATA SEQUENCE TSKAESMRPE VASTFKVLRN VTVVLWSAYP VVWLIGSEGA GIVPLNIETL DATA SEQUENCE LFMVLDVSAK VGFGLILLRS R 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.439 176.300 0.232 0.000 0.893 7 R CA 0.000 56.191 56.100 0.151 0.000 0.921 7 R CB 0.000 30.390 30.300 0.150 0.000 0.687 8 P HA -0.094 nan 4.420 nan 0.000 0.234 8 P C 0.372 177.669 177.300 -0.004 0.000 1.167 8 P CA 0.640 63.825 63.100 0.142 0.000 0.763 8 P CB 0.151 31.912 31.700 0.102 0.000 0.835 9 E N -0.028 120.286 120.200 0.190 0.000 2.331 9 E HA -0.207 4.143 4.350 0.001 0.000 0.199 9 E C 1.497 178.143 176.600 0.078 0.000 1.008 9 E CA 0.718 57.276 56.400 0.264 0.000 0.843 9 E CB -1.093 28.793 29.700 0.309 0.000 0.761 9 E HN 0.523 nan 8.360 nan 0.000 0.507 10 W N 1.398 122.675 121.300 -0.037 0.000 2.425 10 W HA -0.007 4.654 4.660 0.001 0.000 0.277 10 W C 1.437 177.864 176.519 -0.153 0.000 1.231 10 W CA 0.081 57.382 57.345 -0.073 0.000 1.248 10 W CB -0.500 28.922 29.460 -0.064 0.000 1.117 10 W HN 0.026 nan 8.180 nan 0.000 0.568 11 I N -0.250 119.336 120.570 -1.641 0.000 3.564 11 I HA -0.045 4.125 4.170 0.001 0.000 0.294 11 I C 1.239 176.641 176.117 -1.192 0.000 1.289 11 I CA 0.762 60.972 61.300 -1.817 0.000 1.325 11 I CB -0.181 36.801 38.000 -1.696 0.000 1.039 11 I HN -0.087 nan 8.210 nan 0.000 0.474 12 W N -0.712 120.389 121.300 -0.331 0.000 2.792 12 W HA 0.161 4.821 4.660 0.000 0.000 0.262 12 W C 1.985 178.469 176.519 -0.058 0.000 1.212 12 W CA -0.267 56.991 57.345 -0.145 0.000 1.433 12 W CB 0.066 29.479 29.460 -0.078 0.000 1.004 12 W HN -0.100 nan 8.180 nan 0.000 0.608 13 L N 0.330 121.599 121.223 0.077 0.000 2.044 13 L HA -0.068 4.272 4.340 0.001 0.000 0.205 13 L C 2.674 179.598 176.870 0.091 0.000 1.075 13 L CA 1.329 56.200 54.840 0.052 0.000 0.747 13 L CB -1.192 40.815 42.059 -0.086 0.000 0.903 13 L HN -0.023 nan 8.230 nan 0.000 0.435 14 A N 0.147 122.937 122.820 -0.049 0.000 1.908 14 A HA -0.234 4.087 4.320 0.001 0.000 0.218 14 A C 2.224 179.785 177.584 -0.038 0.000 1.181 14 A CA 1.698 53.701 52.037 -0.056 0.000 0.627 14 A CB -0.682 18.166 19.000 -0.252 0.000 0.818 14 A HN 0.309 nan 8.150 nan 0.000 0.445 15 L N -0.111 121.070 121.223 -0.070 0.000 2.056 15 L HA 0.002 4.342 4.340 0.001 0.000 0.207 15 L C 2.442 179.350 176.870 0.063 0.000 1.078 15 L CA 2.188 57.029 54.840 0.001 0.000 0.749 15 L CB -1.031 41.068 42.059 0.067 0.000 0.901 15 L HN 0.321 nan 8.230 nan 0.000 0.433 16 G N -2.003 106.876 108.800 0.131 0.000 2.453 16 G HA2 -0.254 3.707 3.960 0.001 0.000 0.215 16 G HA3 -0.254 3.707 3.960 0.001 0.000 0.215 16 G C 1.441 176.316 174.900 -0.041 0.000 1.201 16 G CA 1.125 46.244 45.100 0.032 0.000 0.784 16 G HN 0.384 nan 8.290 nan 0.000 0.545 17 T N 1.740 116.360 114.554 0.110 0.000 2.760 17 T HA -0.103 4.247 4.350 0.001 0.000 0.269 17 T C 2.690 177.497 174.700 0.178 0.000 1.047 17 T CA 1.653 63.793 62.100 0.068 0.000 1.139 17 T CB -0.341 68.519 68.868 -0.013 0.000 0.855 17 T HN 0.412 nan 8.240 nan 0.000 0.471 18 A N 1.136 124.025 122.820 0.114 0.000 1.855 18 A HA 0.047 4.368 4.320 0.001 0.000 0.215 18 A C 2.316 179.940 177.584 0.068 0.000 1.191 18 A CA 1.122 53.222 52.037 0.104 0.000 0.613 18 A CB -0.761 18.270 19.000 0.053 0.000 0.829 18 A HN 0.461 nan 8.150 nan 0.000 0.442 19 L N -0.972 120.264 121.223 0.022 0.000 2.005 19 L HA -0.204 4.137 4.340 0.001 0.000 0.207 19 L C 2.929 179.782 176.870 -0.027 0.000 1.072 19 L CA 1.274 56.103 54.840 -0.017 0.000 0.744 19 L CB -0.628 41.413 42.059 -0.029 0.000 0.895 19 L HN 0.345 nan 8.230 nan 0.000 0.433 20 M N -0.073 119.509 119.600 -0.030 0.000 2.106 20 M HA -0.167 4.314 4.480 0.001 0.000 0.259 20 M C 2.371 178.703 176.300 0.054 0.000 1.068 20 M CA 2.094 57.386 55.300 -0.013 0.000 1.100 20 M CB -1.697 30.867 32.600 -0.060 0.000 1.351 20 M HN 0.384 nan 8.290 nan 0.000 0.404 21 G N -0.246 108.660 108.800 0.177 0.000 2.408 21 G HA2 -0.122 3.838 3.960 0.001 0.000 0.217 21 G HA3 -0.122 3.838 3.960 0.001 0.000 0.217 21 G C 1.562 176.389 174.900 -0.123 0.000 1.150 21 G CA 0.424 45.502 45.100 -0.037 0.000 0.776 21 G HN 0.290 nan 8.290 nan 0.000 0.542 22 L N 1.187 122.374 121.223 -0.060 0.000 2.072 22 L HA 0.185 4.525 4.340 0.001 0.000 0.205 22 L C 3.028 179.825 176.870 -0.122 0.000 1.079 22 L CA 1.747 56.538 54.840 -0.082 0.000 0.752 22 L CB -0.844 41.174 42.059 -0.068 0.000 0.906 22 L HN 0.221 nan 8.230 nan 0.000 0.436 23 G N -2.257 106.441 108.800 -0.170 0.000 2.448 23 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 23 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 23 G C 1.544 176.170 174.900 -0.456 0.000 1.127 23 G CA 1.314 46.208 45.100 -0.343 0.000 0.766 23 G HN 0.363 nan 8.290 nan 0.000 0.552 24 T N 0.660 115.086 114.554 -0.214 0.000 2.812 24 T HA -0.022 4.328 4.350 0.001 0.000 0.264 24 T C 2.181 176.838 174.700 -0.072 0.000 1.042 24 T CA 0.667 62.700 62.100 -0.112 0.000 1.140 24 T CB -0.126 68.692 68.868 -0.084 0.000 0.870 24 T HN 0.107 nan 8.240 nan 0.000 0.445 25 L N 0.316 121.489 121.223 -0.083 0.000 2.275 25 L HA 0.058 4.398 4.340 0.001 0.000 0.215 25 L C 1.947 178.843 176.870 0.044 0.000 1.119 25 L CA 1.334 56.155 54.840 -0.033 0.000 0.790 25 L CB -0.609 41.420 42.059 -0.049 0.000 0.919 25 L HN 0.286 nan 8.230 nan 0.000 0.443 26 Y N -1.207 119.011 120.300 -0.137 0.000 2.184 26 Y HA -0.187 4.364 4.550 0.001 0.000 0.290 26 Y C 2.081 178.053 175.900 0.120 0.000 1.129 26 Y CA 1.454 59.508 58.100 -0.077 0.000 1.144 26 Y CB -0.368 37.970 38.460 -0.204 0.000 0.995 26 Y HN 0.138 nan 8.280 nan 0.000 0.513 27 F N -0.788 119.169 119.950 0.011 0.000 2.407 27 F HA -0.069 4.459 4.527 0.001 0.000 0.299 27 F C 2.050 177.868 175.800 0.030 0.000 1.097 27 F CA 0.296 58.297 58.000 0.002 0.000 1.422 27 F CB -1.246 37.825 39.000 0.118 0.000 1.067 27 F HN 0.139 nan 8.300 nan 0.000 0.539 28 L N -0.675 120.649 121.223 0.168 0.000 2.109 28 L HA -0.085 4.255 4.340 0.001 0.000 0.207 28 L C 2.141 179.018 176.870 0.012 0.000 1.086 28 L CA 1.255 56.142 54.840 0.079 0.000 0.760 28 L CB -0.543 41.540 42.059 0.040 0.000 0.910 28 L HN -0.073 nan 8.230 nan 0.000 0.437 29 V N -1.331 118.581 119.914 -0.003 0.000 2.878 29 V HA -0.119 4.001 4.120 0.001 0.000 0.250 29 V C 2.384 178.431 176.094 -0.078 0.000 1.075 29 V CA 1.020 63.300 62.300 -0.033 0.000 1.096 29 V CB -0.321 31.500 31.823 -0.003 0.000 0.724 29 V HN 0.389 nan 8.190 nan 0.000 0.467 30 K N 0.792 121.131 120.400 -0.101 0.000 2.116 30 K HA -0.048 4.272 4.320 0.001 0.000 0.203 30 K C 1.974 178.393 176.600 -0.301 0.000 1.052 30 K CA 1.269 57.485 56.287 -0.118 0.000 0.952 30 K CB -0.309 32.160 32.500 -0.052 0.000 0.729 30 K HN 0.488 nan 8.250 nan 0.000 0.446 31 G N 1.595 110.131 108.800 -0.439 0.000 2.848 31 G HA2 -0.127 3.834 3.960 0.001 0.000 0.208 31 G HA3 -0.127 3.834 3.960 0.001 0.000 0.208 31 G C 1.339 175.971 174.900 -0.448 0.000 1.152 31 G CA 0.310 44.854 45.100 -0.927 0.000 0.789 31 G HN 0.428 nan 8.290 nan 0.000 0.531 32 M N -0.380 119.070 119.600 -0.249 0.000 2.460 32 M HA 0.192 4.672 4.480 0.001 0.000 0.263 32 M C 2.036 178.248 176.300 -0.146 0.000 1.071 32 M CA 1.640 56.849 55.300 -0.153 0.000 1.096 32 M CB -0.059 32.484 32.600 -0.094 0.000 1.408 32 M HN -0.008 nan 8.290 nan 0.000 0.463 33 G N 1.285 109.975 108.800 -0.185 0.000 2.719 33 G HA2 0.223 4.184 3.960 0.001 0.000 0.211 33 G HA3 0.223 4.184 3.960 0.001 0.000 0.211 33 G C 0.543 175.363 174.900 -0.133 0.000 1.140 33 G CA 0.243 45.263 45.100 -0.132 0.000 0.790 33 G HN 0.476 nan 8.290 nan 0.000 0.529 34 V N 0.875 120.663 119.914 -0.210 0.000 2.484 34 V HA 0.287 4.407 4.120 0.001 0.000 0.276 34 V C 1.256 177.305 176.094 -0.075 0.000 0.976 34 V CA 0.828 63.043 62.300 -0.143 0.000 1.141 34 V CB 0.415 32.126 31.823 -0.188 0.000 0.975 34 V HN 0.101 nan 8.190 nan 0.000 0.466 35 S N 2.515 118.189 115.700 -0.042 0.000 2.387 35 S HA -0.060 4.411 4.470 0.001 0.000 0.221 35 S C 1.093 175.686 174.600 -0.012 0.000 1.041 35 S CA 0.569 58.753 58.200 -0.027 0.000 0.959 35 S CB -0.256 62.932 63.200 -0.021 0.000 0.843 35 S HN 1.026 nan 8.310 nan 0.000 0.488 36 D N 1.651 122.053 120.400 0.003 0.000 2.506 36 D HA -0.007 4.633 4.640 0.001 0.000 0.234 36 D C -1.337 174.973 176.300 0.017 0.000 1.143 36 D CA -0.936 53.074 54.000 0.016 0.000 0.871 36 D CB 1.276 42.097 40.800 0.036 0.000 1.190 36 D HN 0.189 nan 8.370 nan 0.000 0.459 37 P HA -0.111 nan 4.420 nan 0.000 0.214 37 P C 0.707 177.998 177.300 -0.014 0.000 1.162 37 P CA 0.911 64.006 63.100 -0.008 0.000 0.874 37 P CB 0.359 32.049 31.700 -0.017 0.000 0.784 38 D N 0.287 120.685 120.400 -0.004 0.000 2.123 38 D HA -0.106 4.535 4.640 0.001 0.000 0.196 38 D C 2.203 178.550 176.300 0.078 0.000 0.992 38 D CA 1.747 55.735 54.000 -0.020 0.000 0.833 38 D CB -0.857 39.975 40.800 0.052 0.000 0.954 38 D HN 0.109 nan 8.370 nan 0.000 0.455 39 A N 0.412 123.328 122.820 0.161 0.000 1.969 39 A HA -0.177 4.143 4.320 0.001 0.000 0.218 39 A C 2.016 179.773 177.584 0.289 0.000 1.169 39 A CA 1.500 53.697 52.037 0.266 0.000 0.635 39 A CB -0.438 18.689 19.000 0.212 0.000 0.810 39 A HN 0.155 nan 8.150 nan 0.000 0.445 40 K N 0.103 120.588 120.400 0.141 0.000 2.057 40 K HA -0.180 4.141 4.320 0.001 0.000 0.206 40 K C 2.148 178.806 176.600 0.095 0.000 1.050 40 K CA 1.720 58.065 56.287 0.097 0.000 0.935 40 K CB -0.198 32.313 32.500 0.018 0.000 0.715 40 K HN 0.437 nan 8.250 nan 0.000 0.439 41 K N -0.195 120.202 120.400 -0.005 0.000 2.002 41 K HA -0.159 4.162 4.320 0.001 0.000 0.209 41 K C 1.947 178.487 176.600 -0.100 0.000 1.048 41 K CA 1.718 57.933 56.287 -0.120 0.000 0.930 41 K CB -0.208 32.109 32.500 -0.304 0.000 0.714 41 K HN 0.049 nan 8.250 nan 0.000 0.438 42 F N 0.072 120.047 119.950 0.041 0.000 2.171 42 F HA -0.157 4.370 4.527 0.001 0.000 0.300 42 F C 2.056 177.843 175.800 -0.021 0.000 1.090 42 F CA 1.144 59.138 58.000 -0.009 0.000 1.293 42 F CB -0.718 38.239 39.000 -0.071 0.000 1.013 42 F HN 0.093 nan 8.300 nan 0.000 0.486 43 Y N -0.286 120.086 120.300 0.119 0.000 2.403 43 Y HA -0.139 4.412 4.550 0.001 0.000 0.291 43 Y C 2.333 178.258 175.900 0.041 0.000 1.143 43 Y CA 0.758 58.879 58.100 0.035 0.000 1.257 43 Y CB -0.712 37.754 38.460 0.010 0.000 0.984 43 Y HN 0.033 nan 8.280 nan 0.000 0.550 44 A N -0.021 122.909 122.820 0.183 0.000 1.854 44 A HA -0.109 4.212 4.320 0.001 0.000 0.214 44 A C 2.175 179.824 177.584 0.108 0.000 1.192 44 A CA 1.561 53.667 52.037 0.114 0.000 0.611 44 A CB -0.836 18.197 19.000 0.054 0.000 0.832 44 A HN 0.394 nan 8.150 nan 0.000 0.442 45 I N -0.377 120.255 120.570 0.103 0.000 2.113 45 I HA -0.220 3.951 4.170 0.001 0.000 0.238 45 I C 2.487 178.684 176.117 0.133 0.000 1.070 45 I CA 1.802 63.169 61.300 0.112 0.000 1.332 45 I CB -1.106 36.973 38.000 0.133 0.000 1.044 45 I HN 0.204 nan 8.210 nan 0.000 0.402 46 T N -0.043 114.589 114.554 0.131 0.000 2.802 46 T HA -0.174 4.177 4.350 0.001 0.000 0.269 46 T C 1.680 176.506 174.700 0.211 0.000 1.062 46 T CA 1.980 64.143 62.100 0.105 0.000 1.133 46 T CB -0.374 68.432 68.868 -0.104 0.000 0.852 46 T HN 0.410 nan 8.240 nan 0.000 0.485 47 T N 0.687 115.381 114.554 0.234 0.000 3.037 47 T HA 0.262 4.612 4.350 0.001 0.000 0.251 47 T C 1.607 176.437 174.700 0.216 0.000 1.079 47 T CA -0.119 62.177 62.100 0.327 0.000 1.067 47 T CB 0.035 69.085 68.868 0.304 0.000 0.948 47 T HN 0.104 nan 8.240 nan 0.000 0.496 48 L N 2.276 123.598 121.223 0.164 0.000 2.179 48 L HA 0.087 4.428 4.340 0.001 0.000 0.208 48 L C 2.502 179.451 176.870 0.132 0.000 1.096 48 L CA 0.985 55.898 54.840 0.121 0.000 0.779 48 L CB -0.384 41.730 42.059 0.091 0.000 0.922 48 L HN 0.225 nan 8.230 nan 0.000 0.443 49 V N -3.190 116.815 119.914 0.151 0.000 2.379 49 V HA -0.004 4.116 4.120 0.001 0.000 0.245 49 V C -0.326 175.861 176.094 0.156 0.000 1.044 49 V CA 1.067 63.456 62.300 0.147 0.000 1.036 49 V CB -2.300 29.596 31.823 0.121 0.000 0.664 49 V HN 0.278 nan 8.190 nan 0.000 0.453 50 P HA 0.055 nan 4.420 nan 0.000 0.217 50 P C 1.988 179.369 177.300 0.135 0.000 1.151 50 P CA 2.112 65.300 63.100 0.146 0.000 0.828 50 P CB -0.239 31.552 31.700 0.152 0.000 0.788 51 A N -0.203 122.696 122.820 0.132 0.000 1.908 51 A HA -0.202 4.118 4.320 0.001 0.000 0.218 51 A C 2.209 179.904 177.584 0.185 0.000 1.181 51 A CA 1.590 53.700 52.037 0.123 0.000 0.627 51 A CB -1.695 17.358 19.000 0.088 0.000 0.818 51 A HN 0.108 nan 8.150 nan 0.000 0.445 52 I N -0.458 120.208 120.570 0.161 0.000 2.315 52 I HA -0.261 3.909 4.170 0.001 0.000 0.248 52 I C 2.979 179.203 176.117 0.177 0.000 1.117 52 I CA 0.935 62.337 61.300 0.170 0.000 1.404 52 I CB -0.414 37.690 38.000 0.172 0.000 1.071 52 I HN 0.380 nan 8.210 nan 0.000 0.419 53 A N 1.034 123.950 122.820 0.159 0.000 1.908 53 A HA -0.283 4.038 4.320 0.001 0.000 0.218 53 A C 2.244 179.909 177.584 0.135 0.000 1.181 53 A CA 1.682 53.791 52.037 0.120 0.000 0.627 53 A CB -1.024 17.999 19.000 0.039 0.000 0.818 53 A HN 0.479 nan 8.150 nan 0.000 0.445 54 F N 1.214 121.175 119.950 0.018 0.000 2.069 54 F HA -0.174 4.353 4.527 0.001 0.000 0.298 54 F C 2.447 178.297 175.800 0.084 0.000 1.113 54 F CA 2.476 60.495 58.000 0.032 0.000 1.214 54 F CB -0.895 38.112 39.000 0.013 0.000 0.978 54 F HN 0.201 nan 8.300 nan 0.000 0.474 55 T N 1.435 116.132 114.554 0.237 0.000 2.597 55 T HA -0.264 4.086 4.350 0.001 0.000 0.267 55 T C 1.946 176.616 174.700 -0.050 0.000 1.053 55 T CA 2.162 64.319 62.100 0.095 0.000 1.165 55 T CB -0.318 68.660 68.868 0.183 0.000 0.863 55 T HN 0.175 nan 8.240 nan 0.000 0.427 56 M N -0.240 119.373 119.600 0.022 0.000 2.213 56 M HA 0.015 4.495 4.480 0.001 0.000 0.263 56 M C 1.935 178.169 176.300 -0.110 0.000 1.062 56 M CA 1.193 56.473 55.300 -0.034 0.000 1.105 56 M CB -1.245 31.345 32.600 -0.016 0.000 1.385 56 M HN 0.302 nan 8.290 nan 0.000 0.417 57 Y N -0.190 119.964 120.300 -0.244 0.000 2.421 57 Y HA -0.165 4.385 4.550 0.001 0.000 0.292 57 Y C 2.194 177.914 175.900 -0.300 0.000 1.136 57 Y CA 0.885 58.828 58.100 -0.262 0.000 1.255 57 Y CB -0.419 37.916 38.460 -0.208 0.000 0.991 57 Y HN 0.110 nan 8.280 nan 0.000 0.552 58 L N -1.243 119.812 121.223 -0.280 0.000 2.044 58 L HA -0.123 4.218 4.340 0.001 0.000 0.205 58 L C 2.607 179.378 176.870 -0.165 0.000 1.075 58 L CA 1.933 56.597 54.840 -0.292 0.000 0.747 58 L CB -1.129 40.674 42.059 -0.426 0.000 0.903 58 L HN 0.111 nan 8.230 nan 0.000 0.435 59 S N -1.084 114.527 115.700 -0.147 0.000 2.400 59 S HA -0.269 4.202 4.470 0.001 0.000 0.232 59 S C 2.130 176.654 174.600 -0.126 0.000 1.025 59 S CA 1.811 59.967 58.200 -0.074 0.000 0.993 59 S CB -0.342 62.836 63.200 -0.037 0.000 0.808 59 S HN 0.498 nan 8.310 nan 0.000 0.478 60 M N 0.532 119.976 119.600 -0.261 0.000 2.099 60 M HA 0.058 4.539 4.480 0.001 0.000 0.262 60 M C 2.005 178.164 176.300 -0.235 0.000 1.067 60 M CA 1.396 56.472 55.300 -0.373 0.000 1.124 60 M CB -0.213 32.011 32.600 -0.627 0.000 1.353 60 M HN 0.484 nan 8.290 nan 0.000 0.410 61 L N -0.063 121.058 121.223 -0.170 0.000 2.007 61 L HA -0.170 4.171 4.340 0.001 0.000 0.205 61 L C 2.095 178.969 176.870 0.007 0.000 1.073 61 L CA 1.320 56.133 54.840 -0.046 0.000 0.744 61 L CB -0.393 41.663 42.059 -0.004 0.000 0.898 61 L HN 0.356 nan 8.230 nan 0.000 0.435 62 L N -0.382 120.838 121.223 -0.005 0.000 2.129 62 L HA -0.167 4.173 4.340 0.001 0.000 0.212 62 L C 1.817 178.716 176.870 0.048 0.000 1.087 62 L CA 1.327 56.181 54.840 0.022 0.000 0.757 62 L CB -0.826 41.245 42.059 0.020 0.000 0.896 62 L HN 0.729 nan 8.230 nan 0.000 0.434 63 G N -2.473 106.358 108.800 0.051 0.000 2.380 63 G HA2 -0.351 3.609 3.960 0.001 0.000 0.197 63 G HA3 -0.351 3.609 3.960 0.001 0.000 0.197 63 G C 0.696 175.663 174.900 0.111 0.000 1.001 63 G CA 0.205 45.350 45.100 0.076 0.000 0.668 63 G HN 0.209 nan 8.290 nan 0.000 0.483 64 Y N 1.707 122.023 120.300 0.027 0.000 2.102 64 Y HA -0.001 4.550 4.550 0.001 0.000 0.280 64 Y C 2.400 178.384 175.900 0.141 0.000 1.178 64 Y CA 2.961 61.125 58.100 0.107 0.000 1.146 64 Y CB -0.378 38.147 38.460 0.108 0.000 0.968 64 Y HN 0.335 nan 8.280 nan 0.000 0.504 65 G N 0.004 108.729 108.800 -0.125 0.000 3.414 65 G HA2 0.288 4.249 3.960 0.001 0.000 0.258 65 G HA3 0.288 4.249 3.960 0.001 0.000 0.258 65 G C -0.944 173.569 174.900 -0.646 0.000 1.348 65 G CA 0.080 44.623 45.100 -0.929 0.000 1.319 65 G HN 0.252 nan 8.290 nan 0.000 0.555 66 L N -0.048 121.120 121.223 -0.092 0.000 2.504 66 L HA 0.624 4.965 4.340 0.001 0.000 0.265 66 L C -0.974 175.974 176.870 0.129 0.000 0.975 66 L CA -0.188 54.692 54.840 0.066 0.000 0.864 66 L CB 2.115 44.260 42.059 0.143 0.000 1.212 66 L HN -0.082 nan 8.230 nan 0.000 0.416 67 T N 5.652 120.314 114.554 0.181 0.000 2.881 67 T HA 0.503 4.854 4.350 0.001 0.000 0.290 67 T C -0.235 174.494 174.700 0.049 0.000 1.000 67 T CA -0.562 61.609 62.100 0.118 0.000 0.978 67 T CB 1.468 70.414 68.868 0.130 0.000 0.997 67 T HN 0.440 nan 8.240 nan 0.000 0.443 68 M N 3.407 123.014 119.600 0.013 0.000 2.246 68 M HA 0.259 4.739 4.480 0.001 0.000 0.350 68 M C -0.461 175.841 176.300 0.002 0.000 1.406 68 M CA 0.072 55.369 55.300 -0.005 0.000 1.089 68 M CB 0.233 32.828 32.600 -0.009 0.000 1.782 68 M HN 0.294 nan 8.290 nan 0.000 0.457 69 V N 7.353 127.270 119.914 0.005 0.000 2.588 69 V HA 0.458 4.579 4.120 0.001 0.000 0.304 69 V C -1.985 174.133 176.094 0.040 0.000 1.042 69 V CA -1.525 60.784 62.300 0.014 0.000 0.877 69 V CB 2.354 34.181 31.823 0.007 0.000 0.996 69 V HN 0.676 nan 8.190 nan 0.000 0.425 70 P HA 0.295 nan 4.420 nan 0.000 0.272 70 P C -1.137 176.254 177.300 0.152 0.000 1.223 70 P CA -0.003 63.130 63.100 0.055 0.000 0.784 70 P CB 0.888 32.601 31.700 0.021 0.000 0.923 71 F N 0.746 120.642 119.950 -0.090 0.000 2.656 71 F HA 0.377 4.904 4.527 0.001 0.000 0.317 71 F C 0.325 176.048 175.800 -0.127 0.000 1.016 71 F CA 0.724 58.657 58.000 -0.112 0.000 1.097 71 F CB 0.422 39.373 39.000 -0.082 0.000 1.360 71 F HN 0.731 nan 8.300 nan 0.000 0.593 72 G N 4.189 112.704 108.800 -0.475 0.000 3.274 72 G HA2 -0.089 3.872 3.960 0.001 0.000 0.313 72 G HA3 -0.089 3.872 3.960 0.001 0.000 0.313 72 G C 0.940 175.661 174.900 -0.299 0.000 1.295 72 G CA 0.616 45.395 45.100 -0.535 0.000 1.004 72 G HN 2.066 nan 8.290 nan 0.000 0.614 73 G N 0.115 108.761 108.800 -0.257 0.000 3.040 73 G HA2 0.512 4.472 3.960 0.001 0.000 0.214 73 G HA3 0.512 4.472 3.960 0.001 0.000 0.214 73 G C 0.272 175.100 174.900 -0.119 0.000 1.093 73 G CA 1.262 46.265 45.100 -0.161 0.000 0.931 73 G HN 0.793 nan 8.290 nan 0.000 0.632 74 E N 0.609 120.732 120.200 -0.129 0.000 2.235 74 E HA 0.421 4.771 4.350 0.001 0.000 0.265 74 E C -0.643 175.934 176.600 -0.038 0.000 0.940 74 E CA -0.598 55.755 56.400 -0.078 0.000 0.819 74 E CB 1.159 30.811 29.700 -0.081 0.000 1.206 74 E HN 0.031 nan 8.360 nan 0.000 0.409 75 Q N 2.478 122.265 119.800 -0.021 0.000 2.294 75 Q HA 0.277 4.617 4.340 0.001 0.000 0.257 75 Q C -0.687 175.314 176.000 0.002 0.000 0.955 75 Q CA -0.402 55.401 55.803 -0.000 0.000 0.936 75 Q CB 1.039 29.772 28.738 -0.008 0.000 1.188 75 Q HN 0.387 nan 8.270 nan 0.000 0.420 76 N N 3.528 122.242 118.700 0.024 0.000 2.466 76 N HA 0.367 5.107 4.740 0.001 0.000 0.294 76 N C -2.491 172.990 175.510 -0.048 0.000 1.129 76 N CA -1.633 51.421 53.050 0.006 0.000 0.931 76 N CB 1.343 39.871 38.487 0.069 0.000 1.193 76 N HN 0.291 nan 8.380 nan 0.000 0.500 77 P HA 0.189 nan 4.420 nan 0.000 0.273 77 P C -0.366 176.746 177.300 -0.314 0.000 1.428 77 P CA -0.148 62.808 63.100 -0.240 0.000 0.995 77 P CB 0.194 31.709 31.700 -0.309 0.000 1.286 78 I N 4.574 125.039 120.570 -0.174 0.000 2.474 78 I HA 0.091 4.262 4.170 0.001 0.000 0.287 78 I C 0.400 176.480 176.117 -0.062 0.000 1.048 78 I CA -0.607 60.663 61.300 -0.050 0.000 1.383 78 I CB 0.117 38.166 38.000 0.081 0.000 1.412 78 I HN 0.304 nan 8.210 nan 0.000 0.531 79 Y N 6.331 126.699 120.300 0.113 0.000 2.726 79 Y HA 0.132 4.682 4.550 0.001 0.000 0.367 79 Y C 0.987 176.916 175.900 0.049 0.000 1.038 79 Y CA -1.269 56.809 58.100 -0.035 0.000 1.174 79 Y CB 0.189 38.623 38.460 -0.043 0.000 1.265 79 Y HN 0.621 nan 8.280 nan 0.000 0.622 80 W N -0.305 121.154 121.300 0.265 0.000 2.392 80 W HA -0.089 4.571 4.660 0.001 0.000 0.279 80 W C 1.244 177.885 176.519 0.205 0.000 1.225 80 W CA 1.173 58.678 57.345 0.267 0.000 1.233 80 W CB -0.934 28.569 29.460 0.071 0.000 1.122 80 W HN 0.411 nan 8.180 nan 0.000 0.561 81 A N 2.063 124.485 122.820 -0.662 0.000 2.024 81 A HA -0.215 4.106 4.320 0.001 0.000 0.220 81 A C 2.160 179.533 177.584 -0.352 0.000 1.164 81 A CA 1.891 53.555 52.037 -0.620 0.000 0.643 81 A CB -0.854 17.625 19.000 -0.867 0.000 0.806 81 A HN 0.397 nan 8.150 nan 0.000 0.451 82 R N -1.822 118.379 120.500 -0.497 0.000 2.120 82 R HA -0.156 4.185 4.340 0.001 0.000 0.234 82 R C 1.525 177.143 176.300 -1.136 0.000 1.123 82 R CA 1.712 57.178 56.100 -1.058 0.000 0.975 82 R CB -0.434 29.024 30.300 -1.403 0.000 0.866 82 R HN 0.712 nan 8.270 nan 0.000 0.446 83 Y N -0.337 119.752 120.300 -0.351 0.000 2.583 83 Y HA 0.059 4.609 4.550 0.001 0.000 0.293 83 Y C 2.140 178.013 175.900 -0.046 0.000 1.157 83 Y CA 0.532 58.587 58.100 -0.074 0.000 1.315 83 Y CB -0.060 38.449 38.460 0.081 0.000 1.021 83 Y HN 0.106 nan 8.280 nan 0.000 0.536 84 A N -0.418 122.446 122.820 0.073 0.000 1.911 84 A HA -0.101 4.219 4.320 0.001 0.000 0.212 84 A C 2.060 179.660 177.584 0.026 0.000 1.189 84 A CA 1.101 53.192 52.037 0.090 0.000 0.639 84 A CB -0.467 18.692 19.000 0.265 0.000 0.839 84 A HN 0.385 nan 8.150 nan 0.000 0.449 85 D N -0.704 119.664 120.400 -0.053 0.000 2.077 85 D HA -0.213 4.427 4.640 0.001 0.000 0.193 85 D C 1.701 178.037 176.300 0.060 0.000 0.989 85 D CA 1.551 55.547 54.000 -0.006 0.000 0.831 85 D CB -0.326 40.380 40.800 -0.156 0.000 0.979 85 D HN 0.488 nan 8.370 nan 0.000 0.449 86 W N 0.952 122.158 121.300 -0.158 0.000 2.325 86 W HA -0.162 4.499 4.660 0.000 0.000 0.299 86 W C 2.482 178.855 176.519 -0.243 0.000 1.215 86 W CA 0.126 57.311 57.345 -0.265 0.000 1.244 86 W CB -1.531 27.685 29.460 -0.406 0.000 1.140 86 W HN 0.159 nan 8.180 nan 0.000 0.523 87 L N -0.751 120.436 121.223 -0.060 0.000 2.081 87 L HA -0.226 4.114 4.340 0.001 0.000 0.212 87 L C 1.993 178.629 176.870 -0.390 0.000 1.080 87 L CA 2.072 56.727 54.840 -0.309 0.000 0.754 87 L CB -0.832 40.885 42.059 -0.570 0.000 0.893 87 L HN -0.185 nan 8.230 nan 0.000 0.433 88 F N -2.394 117.603 119.950 0.079 0.000 2.490 88 F HA 0.120 4.648 4.527 0.001 0.000 0.280 88 F C 2.402 178.238 175.800 0.060 0.000 1.030 88 F CA 0.874 58.914 58.000 0.067 0.000 1.367 88 F CB -1.308 37.735 39.000 0.071 0.000 1.131 88 F HN -0.226 nan 8.300 nan 0.000 0.632 89 T N -0.060 114.639 114.554 0.242 0.000 2.685 89 T HA -0.198 4.153 4.350 0.001 0.000 0.268 89 T C 1.926 176.674 174.700 0.079 0.000 1.034 89 T CA 2.383 64.576 62.100 0.154 0.000 1.149 89 T CB -0.478 68.479 68.868 0.147 0.000 0.860 89 T HN 0.252 nan 8.240 nan 0.000 0.449 90 T N 1.728 116.294 114.554 0.021 0.000 2.701 90 T HA -0.053 4.298 4.350 0.001 0.000 0.263 90 T C -0.477 174.282 174.700 0.098 0.000 1.040 90 T CA 1.135 63.215 62.100 -0.032 0.000 1.147 90 T CB -1.288 67.423 68.868 -0.261 0.000 0.865 90 T HN 0.342 nan 8.240 nan 0.000 0.426 91 P HA 0.007 nan 4.420 nan 0.000 0.216 91 P C 1.493 178.874 177.300 0.135 0.000 1.150 91 P CA 0.873 64.054 63.100 0.135 0.000 0.837 91 P CB -0.256 31.526 31.700 0.138 0.000 0.786 92 L N -1.666 119.634 121.223 0.127 0.000 2.046 92 L HA -0.157 4.183 4.340 0.001 0.000 0.208 92 L C 2.379 179.298 176.870 0.081 0.000 1.077 92 L CA 1.338 56.243 54.840 0.109 0.000 0.747 92 L CB -1.012 41.114 42.059 0.111 0.000 0.896 92 L HN -0.008 nan 8.230 nan 0.000 0.432 93 L N -0.638 120.603 121.223 0.030 0.000 2.141 93 L HA -0.182 4.159 4.340 0.001 0.000 0.209 93 L C 2.458 179.327 176.870 -0.002 0.000 1.094 93 L CA 0.911 55.675 54.840 -0.127 0.000 0.763 93 L CB -0.273 41.623 42.059 -0.273 0.000 0.908 93 L HN 0.293 nan 8.230 nan 0.000 0.437 94 L N -0.586 120.708 121.223 0.118 0.000 2.131 94 L HA -0.168 4.172 4.340 0.001 0.000 0.206 94 L C 2.465 179.436 176.870 0.168 0.000 1.087 94 L CA 0.827 55.766 54.840 0.166 0.000 0.767 94 L CB -0.169 42.023 42.059 0.222 0.000 0.917 94 L HN 0.266 nan 8.230 nan 0.000 0.441 95 L N -0.392 120.918 121.223 0.145 0.000 2.191 95 L HA -0.232 4.109 4.340 0.001 0.000 0.212 95 L C 2.193 179.148 176.870 0.141 0.000 1.103 95 L CA 1.343 56.255 54.840 0.121 0.000 0.769 95 L CB -0.276 41.844 42.059 0.102 0.000 0.908 95 L HN 0.284 nan 8.230 nan 0.000 0.438 96 D N 0.037 120.552 120.400 0.193 0.000 2.077 96 D HA -0.210 4.431 4.640 0.001 0.000 0.193 96 D C 2.251 178.745 176.300 0.323 0.000 0.989 96 D CA 1.748 55.937 54.000 0.315 0.000 0.831 96 D CB -0.157 40.855 40.800 0.355 0.000 0.979 96 D HN 0.363 nan 8.370 nan 0.000 0.449 97 L N 0.478 121.865 121.223 0.273 0.000 2.042 97 L HA -0.194 4.146 4.340 0.001 0.000 0.210 97 L C 2.645 179.499 176.870 -0.027 0.000 1.076 97 L CA 1.381 56.342 54.840 0.203 0.000 0.749 97 L CB -0.482 41.751 42.059 0.290 0.000 0.893 97 L HN 0.039 nan 8.230 nan 0.000 0.432 98 A N -0.735 122.002 122.820 -0.138 0.000 2.015 98 A HA -0.143 4.177 4.320 0.001 0.000 0.219 98 A C 2.129 179.619 177.584 -0.157 0.000 1.163 98 A CA 1.138 52.942 52.037 -0.389 0.000 0.646 98 A CB -0.359 18.523 19.000 -0.196 0.000 0.806 98 A HN 0.278 nan 8.150 nan 0.000 0.448 99 L N -0.741 120.509 121.223 0.046 0.000 2.109 99 L HA 0.010 4.351 4.340 0.001 0.000 0.207 99 L C 2.277 179.323 176.870 0.294 0.000 1.086 99 L CA 1.326 56.237 54.840 0.118 0.000 0.760 99 L CB -0.519 41.592 42.059 0.086 0.000 0.910 99 L HN 0.535 nan 8.230 nan 0.000 0.437 100 L N -1.133 120.295 121.223 0.341 0.000 1.950 100 L HA -0.080 4.261 4.340 0.001 0.000 0.210 100 L C 0.669 177.516 176.870 -0.039 0.000 1.079 100 L CA 0.811 55.725 54.840 0.123 0.000 0.754 100 L CB -0.023 41.941 42.059 -0.159 0.000 0.889 100 L HN -0.167 nan 8.230 nan 0.000 0.433 101 V N 2.202 121.995 119.914 -0.202 0.000 2.157 101 V HA -0.049 4.072 4.120 0.001 0.000 0.241 101 V C -0.319 175.593 176.094 -0.304 0.000 1.349 101 V CA -0.048 62.037 62.300 -0.358 0.000 1.319 101 V CB -1.042 30.334 31.823 -0.744 0.000 1.421 101 V HN 0.472 nan 8.190 nan 0.000 0.501 102 D N 4.069 124.377 120.400 -0.155 0.000 5.802 102 D HA 0.023 4.663 4.640 0.001 0.000 0.186 102 D C 0.479 176.710 176.300 -0.115 0.000 1.265 102 D CA 1.002 54.942 54.000 -0.100 0.000 0.778 102 D CB 0.271 41.034 40.800 -0.062 0.000 1.376 102 D HN 0.697 nan 8.370 nan 0.000 0.788 103 A N 3.833 126.586 122.820 -0.112 0.000 2.309 103 A HA 0.579 4.900 4.320 0.001 0.000 0.317 103 A C -0.368 177.225 177.584 0.015 0.000 1.134 103 A CA -0.926 51.083 52.037 -0.047 0.000 0.866 103 A CB 0.909 19.857 19.000 -0.087 0.000 1.329 103 A HN 0.586 nan 8.150 nan 0.000 0.477 104 D N -0.271 120.168 120.400 0.066 0.000 2.312 104 D HA 0.318 4.959 4.640 0.001 0.000 0.248 104 D C 0.928 177.269 176.300 0.068 0.000 1.086 104 D CA -0.335 53.702 54.000 0.061 0.000 0.948 104 D CB 0.797 41.641 40.800 0.073 0.000 1.162 104 D HN 0.617 nan 8.370 nan 0.000 0.446 105 Q N 0.723 120.555 119.800 0.053 0.000 2.119 105 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 105 Q C 1.811 177.854 176.000 0.071 0.000 0.972 105 Q CA 1.617 57.453 55.803 0.055 0.000 0.847 105 Q CB -0.260 28.502 28.738 0.040 0.000 0.903 105 Q HN 0.695 nan 8.270 nan 0.000 0.433 106 G N -0.284 108.559 108.800 0.073 0.000 2.418 106 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 106 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 106 G C 1.359 176.328 174.900 0.115 0.000 1.158 106 G CA 1.228 46.378 45.100 0.083 0.000 0.771 106 G HN 0.352 nan 8.290 nan 0.000 0.545 107 T N 1.113 115.748 114.554 0.135 0.000 2.777 107 T HA 0.002 4.352 4.350 0.001 0.000 0.266 107 T C 2.391 177.225 174.700 0.223 0.000 1.040 107 T CA 0.904 63.118 62.100 0.191 0.000 1.141 107 T CB -0.115 68.899 68.868 0.242 0.000 0.868 107 T HN 0.244 nan 8.240 nan 0.000 0.444 108 I N 0.440 121.119 120.570 0.181 0.000 2.333 108 I HA -0.034 4.137 4.170 0.001 0.000 0.246 108 I C 2.201 178.404 176.117 0.145 0.000 1.106 108 I CA 0.583 61.986 61.300 0.171 0.000 1.411 108 I CB -0.252 37.816 38.000 0.114 0.000 1.082 108 I HN 0.164 nan 8.210 nan 0.000 0.420 109 L N 1.201 122.494 121.223 0.116 0.000 2.201 109 L HA -0.072 4.268 4.340 0.001 0.000 0.212 109 L C 2.377 179.308 176.870 0.102 0.000 1.105 109 L CA 1.853 56.751 54.840 0.096 0.000 0.775 109 L CB -0.644 41.459 42.059 0.074 0.000 0.913 109 L HN 0.166 nan 8.230 nan 0.000 0.440 110 A N -1.105 121.792 122.820 0.129 0.000 1.903 110 A HA 0.005 4.326 4.320 0.001 0.000 0.213 110 A C 2.218 179.909 177.584 0.179 0.000 1.185 110 A CA 1.069 53.188 52.037 0.137 0.000 0.628 110 A CB -0.573 18.534 19.000 0.178 0.000 0.830 110 A HN 0.405 nan 8.150 nan 0.000 0.446 111 L N -0.682 120.674 121.223 0.222 0.000 1.970 111 L HA -0.171 4.170 4.340 0.001 0.000 0.212 111 L C 2.516 179.498 176.870 0.187 0.000 1.071 111 L CA 1.655 56.639 54.840 0.240 0.000 0.751 111 L CB -0.432 41.782 42.059 0.259 0.000 0.889 111 L HN 0.304 nan 8.230 nan 0.000 0.432 112 V N -0.082 119.929 119.914 0.161 0.000 2.720 112 V HA -0.171 3.949 4.120 0.001 0.000 0.256 112 V C 2.176 178.326 176.094 0.093 0.000 1.082 112 V CA 1.890 64.266 62.300 0.128 0.000 1.101 112 V CB -0.268 31.627 31.823 0.119 0.000 0.693 112 V HN 0.567 nan 8.190 nan 0.000 0.479 113 G N -0.815 108.036 108.800 0.085 0.000 2.395 113 G HA2 -0.086 3.874 3.960 0.001 0.000 0.214 113 G HA3 -0.086 3.874 3.960 0.001 0.000 0.214 113 G C 1.683 176.598 174.900 0.026 0.000 1.177 113 G CA 0.712 45.841 45.100 0.047 0.000 0.794 113 G HN 0.667 nan 8.290 nan 0.000 0.532 114 A N 0.311 123.151 122.820 0.033 0.000 2.066 114 A HA 0.022 4.343 4.320 0.001 0.000 0.218 114 A C 2.007 179.612 177.584 0.035 0.000 1.157 114 A CA 1.816 53.857 52.037 0.006 0.000 0.670 114 A CB -0.283 18.723 19.000 0.010 0.000 0.804 114 A HN 0.354 nan 8.150 nan 0.000 0.453 115 D N -0.086 120.353 120.400 0.065 0.000 2.137 115 D HA -0.062 4.579 4.640 0.001 0.000 0.202 115 D C 2.044 178.338 176.300 -0.010 0.000 0.970 115 D CA 1.366 55.391 54.000 0.041 0.000 0.837 115 D CB -0.249 40.604 40.800 0.090 0.000 0.981 115 D HN 0.343 nan 8.370 nan 0.000 0.475 116 G N 0.865 109.670 108.800 0.007 0.000 2.448 116 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 116 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 116 G C 1.880 176.771 174.900 -0.016 0.000 1.127 116 G CA 0.201 45.296 45.100 -0.009 0.000 0.766 116 G HN 0.327 nan 8.290 nan 0.000 0.552 117 I N 0.155 120.717 120.570 -0.012 0.000 2.617 117 I HA -0.018 4.152 4.170 0.001 0.000 0.256 117 I C 2.641 178.744 176.117 -0.023 0.000 1.167 117 I CA 0.565 61.859 61.300 -0.010 0.000 1.469 117 I CB -0.121 37.870 38.000 -0.015 0.000 1.098 117 I HN 0.248 nan 8.210 nan 0.000 0.436 118 M N 0.964 120.535 119.600 -0.048 0.000 2.086 118 M HA -0.217 4.263 4.480 0.001 0.000 0.261 118 M C 2.132 178.370 176.300 -0.104 0.000 1.067 118 M CA 2.051 57.292 55.300 -0.099 0.000 1.116 118 M CB 0.101 32.622 32.600 -0.132 0.000 1.348 118 M HN 0.037 nan 8.290 nan 0.000 0.407 119 I N 0.322 120.846 120.570 -0.076 0.000 2.333 119 I HA -0.060 4.110 4.170 0.001 0.000 0.246 119 I C 2.673 178.828 176.117 0.063 0.000 1.106 119 I CA 1.442 62.743 61.300 0.001 0.000 1.411 119 I CB -2.309 35.685 38.000 -0.010 0.000 1.082 119 I HN 0.428 nan 8.210 nan 0.000 0.420 120 G N 0.349 109.151 108.800 0.004 0.000 2.414 120 G HA2 -0.211 3.750 3.960 0.001 0.000 0.215 120 G HA3 -0.211 3.750 3.960 0.001 0.000 0.215 120 G C 1.686 176.562 174.900 -0.041 0.000 1.188 120 G CA 1.270 46.358 45.100 -0.020 0.000 0.783 120 G HN 0.287 nan 8.290 nan 0.000 0.537 121 T N 0.960 115.516 114.554 0.004 0.000 2.759 121 T HA -0.064 4.287 4.350 0.001 0.000 0.269 121 T C 2.445 177.167 174.700 0.036 0.000 1.042 121 T CA 1.583 63.728 62.100 0.074 0.000 1.140 121 T CB -0.533 68.439 68.868 0.173 0.000 0.864 121 T HN 0.362 nan 8.240 nan 0.000 0.455 122 G N 1.159 109.965 108.800 0.009 0.000 2.421 122 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 122 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 122 G C 1.514 176.438 174.900 0.040 0.000 1.171 122 G CA 0.642 45.748 45.100 0.011 0.000 0.775 122 G HN 0.486 nan 8.290 nan 0.000 0.543 123 L N 0.526 121.698 121.223 -0.085 0.000 2.046 123 L HA -0.069 4.271 4.340 0.001 0.000 0.208 123 L C 2.935 179.600 176.870 -0.342 0.000 1.077 123 L CA 0.965 55.514 54.840 -0.484 0.000 0.747 123 L CB -0.251 41.603 42.059 -0.341 0.000 0.896 123 L HN 0.121 nan 8.230 nan 0.000 0.432 124 V N 0.382 120.092 119.914 -0.340 0.000 2.324 124 V HA -0.289 3.831 4.120 0.001 0.000 0.250 124 V C 2.524 178.281 176.094 -0.562 0.000 1.060 124 V CA 2.069 64.044 62.300 -0.542 0.000 1.042 124 V CB -1.300 29.969 31.823 -0.923 0.000 0.650 124 V HN 0.689 nan 8.190 nan 0.000 0.450 125 G N -1.352 107.224 108.800 -0.375 0.000 2.623 125 G HA2 0.063 4.023 3.960 0.001 0.000 0.214 125 G HA3 0.063 4.023 3.960 0.001 0.000 0.214 125 G C 1.601 176.635 174.900 0.223 0.000 1.138 125 G CA 0.724 45.830 45.100 0.010 0.000 0.794 125 G HN 0.602 nan 8.290 nan 0.000 0.535 126 A N 0.272 123.194 122.820 0.171 0.000 2.016 126 A HA 0.330 4.650 4.320 0.001 0.000 0.217 126 A C 1.857 179.433 177.584 -0.013 0.000 1.162 126 A CA 0.559 52.713 52.037 0.194 0.000 0.662 126 A CB -0.092 18.918 19.000 0.017 0.000 0.812 126 A HN 0.328 nan 8.150 nan 0.000 0.450 127 L N -0.355 120.810 121.223 -0.097 0.000 3.014 127 L HA 0.147 4.488 4.340 0.001 0.000 0.263 127 L C 0.593 177.416 176.870 -0.078 0.000 1.207 127 L CA -0.333 54.450 54.840 -0.095 0.000 1.017 127 L CB 0.134 42.114 42.059 -0.132 0.000 1.360 127 L HN 0.104 nan 8.230 nan 0.000 0.560 128 T N 0.523 115.043 114.554 -0.056 0.000 2.908 128 T HA 0.002 4.353 4.350 0.001 0.000 0.301 128 T C 1.336 176.071 174.700 0.058 0.000 1.019 128 T CA 0.405 62.516 62.100 0.019 0.000 1.152 128 T CB 0.624 69.578 68.868 0.143 0.000 0.966 128 T HN 0.299 nan 8.240 nan 0.000 0.540 129 K N 2.508 122.975 120.400 0.112 0.000 1.984 129 K HA -0.250 4.071 4.320 0.001 0.000 0.232 129 K C 1.551 178.215 176.600 0.108 0.000 1.016 129 K CA 2.761 59.126 56.287 0.130 0.000 1.010 129 K CB -0.309 32.330 32.500 0.232 0.000 0.739 129 K HN 0.685 nan 8.250 nan 0.000 0.450 130 V N -6.362 113.632 119.914 0.133 0.000 3.487 130 V HA 0.165 4.285 4.120 0.001 0.000 0.263 130 V C -0.054 176.087 176.094 0.079 0.000 1.722 130 V CA -0.740 61.621 62.300 0.101 0.000 1.066 130 V CB -0.504 31.272 31.823 -0.077 0.000 0.905 130 V HN 0.151 nan 8.190 nan 0.000 0.387 131 Y N 1.557 121.909 120.300 0.086 0.000 2.550 131 Y HA 0.439 4.990 4.550 0.001 0.000 0.343 131 Y C 1.785 177.706 175.900 0.034 0.000 1.245 131 Y CA 1.275 59.355 58.100 -0.033 0.000 1.462 131 Y CB 0.994 39.281 38.460 -0.289 0.000 1.340 131 Y HN 0.136 nan 8.280 nan 0.000 0.604 132 S N 1.855 117.617 115.700 0.103 0.000 2.942 132 S HA 0.004 4.475 4.470 0.001 0.000 0.244 132 S C 0.687 175.422 174.600 0.225 0.000 1.011 132 S CA 0.020 58.260 58.200 0.067 0.000 1.102 132 S CB -0.731 62.436 63.200 -0.055 0.000 0.812 132 S HN 0.560 nan 8.310 nan 0.000 0.486 133 Y N 1.314 121.762 120.300 0.246 0.000 2.511 133 Y HA 0.284 4.835 4.550 0.001 0.000 0.279 133 Y C 2.000 178.162 175.900 0.436 0.000 1.157 133 Y CA -0.550 57.718 58.100 0.281 0.000 1.300 133 Y CB -0.256 38.389 38.460 0.308 0.000 1.052 133 Y HN 0.381 nan 8.280 nan 0.000 0.529 134 R N -0.945 119.902 120.500 0.579 0.000 2.091 134 R HA -0.197 4.143 4.340 0.001 0.000 0.238 134 R C 1.749 178.565 176.300 0.860 0.000 1.136 134 R CA 1.606 58.105 56.100 0.664 0.000 0.959 134 R CB -0.633 29.907 30.300 0.400 0.000 0.856 134 R HN 0.197 nan 8.270 nan 0.000 0.437 135 F N 0.651 120.836 119.950 0.391 0.000 2.202 135 F HA -0.157 4.370 4.527 0.000 0.000 0.301 135 F C 2.437 178.462 175.800 0.375 0.000 1.082 135 F CA 0.552 58.766 58.000 0.357 0.000 1.313 135 F CB -0.931 38.176 39.000 0.178 0.000 1.024 135 F HN -0.219 nan 8.300 nan 0.000 0.495 136 V N -1.623 118.538 119.914 0.411 0.000 2.343 136 V HA -0.298 3.822 4.120 0.001 0.000 0.247 136 V C 2.090 178.195 176.094 0.019 0.000 1.051 136 V CA 1.686 64.039 62.300 0.088 0.000 1.036 136 V CB -1.013 30.674 31.823 -0.227 0.000 0.654 136 V HN 0.355 nan 8.190 nan 0.000 0.451 137 W N -1.181 120.273 121.300 0.256 0.000 2.388 137 W HA -0.106 4.555 4.660 0.001 0.000 0.294 137 W C 2.441 179.050 176.519 0.150 0.000 1.212 137 W CA 0.895 58.341 57.345 0.169 0.000 1.271 137 W CB -0.651 28.915 29.460 0.175 0.000 1.126 137 W HN 0.335 nan 8.180 nan 0.000 0.535 138 W N 1.466 122.928 121.300 0.270 0.000 2.317 138 W HA -0.294 4.367 4.660 0.001 0.000 0.318 138 W C 2.418 178.940 176.519 0.006 0.000 1.227 138 W CA 3.242 60.619 57.345 0.053 0.000 1.269 138 W CB -0.735 28.839 29.460 0.190 0.000 1.155 138 W HN -0.132 nan 8.180 nan 0.000 0.484 139 A N 0.400 123.419 122.820 0.332 0.000 1.940 139 A HA -0.210 4.111 4.320 0.001 0.000 0.219 139 A C 2.041 179.563 177.584 -0.103 0.000 1.176 139 A CA 2.006 54.090 52.037 0.078 0.000 0.631 139 A CB -1.041 18.105 19.000 0.243 0.000 0.814 139 A HN 0.460 nan 8.150 nan 0.000 0.446 140 I N -0.958 119.582 120.570 -0.050 0.000 2.315 140 I HA -0.195 3.976 4.170 0.001 0.000 0.248 140 I C 2.811 178.864 176.117 -0.107 0.000 1.117 140 I CA 1.476 62.737 61.300 -0.065 0.000 1.404 140 I CB -0.248 37.739 38.000 -0.022 0.000 1.071 140 I HN 0.416 nan 8.210 nan 0.000 0.419 141 S N 0.025 115.629 115.700 -0.160 0.000 2.368 141 S HA -0.186 4.284 4.470 0.001 0.000 0.225 141 S C 2.064 176.467 174.600 -0.328 0.000 1.030 141 S CA 2.136 60.189 58.200 -0.245 0.000 0.999 141 S CB -0.224 62.766 63.200 -0.350 0.000 0.844 141 S HN 0.396 nan 8.310 nan 0.000 0.459 142 T N 1.977 116.236 114.554 -0.492 0.000 2.684 142 T HA -0.062 4.288 4.350 0.001 0.000 0.267 142 T C 2.001 176.565 174.700 -0.226 0.000 1.036 142 T CA 1.423 63.237 62.100 -0.476 0.000 1.148 142 T CB -0.702 67.742 68.868 -0.707 0.000 0.863 142 T HN 0.528 nan 8.240 nan 0.000 0.436 143 A N 1.482 124.202 122.820 -0.166 0.000 1.865 143 A HA 0.041 4.361 4.320 0.001 0.000 0.217 143 A C 2.659 180.222 177.584 -0.035 0.000 1.191 143 A CA 2.181 54.171 52.037 -0.077 0.000 0.623 143 A CB -1.315 17.645 19.000 -0.067 0.000 0.826 143 A HN 0.528 nan 8.150 nan 0.000 0.444 144 A N -0.716 122.069 122.820 -0.058 0.000 1.873 144 A HA -0.232 4.089 4.320 0.001 0.000 0.218 144 A C 2.340 179.948 177.584 0.040 0.000 1.193 144 A CA 2.206 54.233 52.037 -0.018 0.000 0.629 144 A CB -0.619 18.351 19.000 -0.051 0.000 0.826 144 A HN 0.642 nan 8.150 nan 0.000 0.447 145 M N -0.639 118.947 119.600 -0.024 0.000 2.279 145 M HA -0.094 4.387 4.480 0.001 0.000 0.264 145 M C 1.737 178.080 176.300 0.071 0.000 1.062 145 M CA 1.407 56.720 55.300 0.022 0.000 1.099 145 M CB -0.282 32.280 32.600 -0.064 0.000 1.394 145 M HN 0.442 nan 8.290 nan 0.000 0.426 146 L N -1.205 120.048 121.223 0.049 0.000 2.093 146 L HA -0.209 4.131 4.340 0.001 0.000 0.208 146 L C 2.411 179.365 176.870 0.141 0.000 1.085 146 L CA 1.231 56.115 54.840 0.074 0.000 0.755 146 L CB -0.849 41.235 42.059 0.040 0.000 0.904 146 L HN 0.329 nan 8.230 nan 0.000 0.435 147 Y N 0.505 120.824 120.300 0.031 0.000 2.200 147 Y HA -0.212 4.339 4.550 0.001 0.000 0.290 147 Y C 2.425 178.385 175.900 0.100 0.000 1.137 147 Y CA 1.342 59.475 58.100 0.054 0.000 1.163 147 Y CB 0.012 38.480 38.460 0.015 0.000 0.988 147 Y HN -0.005 nan 8.280 nan 0.000 0.518 148 I N -0.042 120.675 120.570 0.244 0.000 2.163 148 I HA -0.341 3.830 4.170 0.001 0.000 0.243 148 I C 1.853 177.988 176.117 0.031 0.000 1.085 148 I CA 1.550 62.950 61.300 0.168 0.000 1.347 148 I CB -0.367 37.777 38.000 0.240 0.000 1.044 148 I HN 0.256 nan 8.210 nan 0.000 0.408 149 L N -1.076 120.168 121.223 0.036 0.000 2.610 149 L HA -0.165 4.175 4.340 0.001 0.000 0.232 149 L C 2.182 179.029 176.870 -0.038 0.000 1.149 149 L CA 0.573 55.383 54.840 -0.050 0.000 0.872 149 L CB -0.574 41.455 42.059 -0.050 0.000 0.992 149 L HN 0.270 nan 8.230 nan 0.000 0.447 150 Y N -0.248 119.980 120.300 -0.119 0.000 2.343 150 Y HA -0.038 4.512 4.550 0.001 0.000 0.294 150 Y C 2.272 178.061 175.900 -0.185 0.000 1.122 150 Y CA 0.832 58.888 58.100 -0.074 0.000 1.173 150 Y CB 0.290 38.688 38.460 -0.102 0.000 1.077 150 Y HN -0.155 nan 8.280 nan 0.000 0.542 151 V N 0.209 119.974 119.914 -0.248 0.000 2.548 151 V HA -0.254 3.866 4.120 0.001 0.000 0.249 151 V C 2.180 177.781 176.094 -0.822 0.000 1.055 151 V CA 1.499 63.520 62.300 -0.464 0.000 1.065 151 V CB -0.606 30.979 31.823 -0.395 0.000 0.681 151 V HN 0.374 nan 8.190 nan 0.000 0.462 152 L N -1.472 119.437 121.223 -0.523 0.000 1.982 152 L HA -0.095 4.246 4.340 0.001 0.000 0.206 152 L C 2.310 179.103 176.870 -0.128 0.000 1.078 152 L CA 1.759 56.389 54.840 -0.350 0.000 0.749 152 L CB -0.537 41.449 42.059 -0.123 0.000 0.894 152 L HN 0.303 nan 8.230 nan 0.000 0.436 153 F N 0.499 120.233 119.950 -0.361 0.000 1.990 153 F HA -0.315 4.213 4.527 0.001 0.000 0.297 153 F C 2.295 177.829 175.800 -0.444 0.000 1.199 153 F CA 1.728 59.445 58.000 -0.471 0.000 1.184 153 F CB -0.867 37.635 39.000 -0.830 0.000 0.956 153 F HN -0.088 nan 8.300 nan 0.000 0.503 154 F N 0.604 120.280 119.950 -0.456 0.000 2.102 154 F HA 0.011 4.538 4.527 0.001 0.000 0.298 154 F C 2.690 178.247 175.800 -0.406 0.000 1.105 154 F CA 1.233 58.882 58.000 -0.586 0.000 1.239 154 F CB -1.642 36.937 39.000 -0.702 0.000 0.991 154 F HN 0.129 nan 8.300 nan 0.000 0.474 155 G N -0.044 108.607 108.800 -0.249 0.000 2.484 155 G HA2 -0.229 3.732 3.960 0.001 0.000 0.215 155 G HA3 -0.229 3.732 3.960 0.001 0.000 0.215 155 G C 1.585 176.428 174.900 -0.096 0.000 1.219 155 G CA 0.758 45.727 45.100 -0.217 0.000 0.791 155 G HN 0.174 nan 8.290 nan 0.000 0.550 156 F N 1.734 121.622 119.950 -0.104 0.000 2.126 156 F HA -0.052 4.476 4.527 0.001 0.000 0.299 156 F C 3.114 178.651 175.800 -0.439 0.000 1.096 156 F CA 1.285 59.121 58.000 -0.273 0.000 1.255 156 F CB -1.410 37.436 39.000 -0.256 0.000 0.997 156 F HN 0.067 nan 8.300 nan 0.000 0.479 157 T N -0.949 113.578 114.554 -0.046 0.000 2.699 157 T HA -0.262 4.088 4.350 0.001 0.000 0.268 157 T C 2.355 176.986 174.700 -0.115 0.000 1.036 157 T CA 1.819 63.881 62.100 -0.063 0.000 1.147 157 T CB -0.678 68.160 68.868 -0.050 0.000 0.862 157 T HN 0.252 nan 8.240 nan 0.000 0.446 158 S N 0.469 116.113 115.700 -0.094 0.000 2.370 158 S HA -0.124 4.347 4.470 0.001 0.000 0.226 158 S C 1.979 176.528 174.600 -0.084 0.000 1.033 158 S CA 1.297 59.452 58.200 -0.076 0.000 1.011 158 S CB -0.196 62.969 63.200 -0.057 0.000 0.852 158 S HN 0.485 nan 8.310 nan 0.000 0.457 159 K N 0.473 120.813 120.400 -0.099 0.000 2.365 159 K HA 0.149 4.469 4.320 0.001 0.000 0.199 159 K C 2.016 178.507 176.600 -0.182 0.000 1.045 159 K CA 0.719 56.936 56.287 -0.117 0.000 0.962 159 K CB -0.154 32.286 32.500 -0.100 0.000 0.759 159 K HN 0.396 nan 8.250 nan 0.000 0.469 160 A N 1.312 123.983 122.820 -0.247 0.000 2.119 160 A HA -0.093 4.227 4.320 0.001 0.000 0.217 160 A C 1.475 178.986 177.584 -0.122 0.000 1.153 160 A CA 1.005 52.891 52.037 -0.251 0.000 0.692 160 A CB 0.002 18.830 19.000 -0.286 0.000 0.799 160 A HN 0.126 nan 8.150 nan 0.000 0.458 161 E N -0.274 119.868 120.200 -0.095 0.000 2.435 161 E HA -0.017 4.333 4.350 0.001 0.000 0.195 161 E C 1.427 177.994 176.600 -0.056 0.000 1.029 161 E CA 0.729 57.092 56.400 -0.061 0.000 0.865 161 E CB -0.164 29.505 29.700 -0.052 0.000 0.833 161 E HN 0.458 nan 8.360 nan 0.000 0.510 162 S N -0.067 115.593 115.700 -0.066 0.000 2.605 162 S HA 0.110 4.581 4.470 0.001 0.000 0.217 162 S C 0.589 175.157 174.600 -0.053 0.000 0.958 162 S CA -0.162 58.005 58.200 -0.054 0.000 0.919 162 S CB -0.012 63.154 63.200 -0.056 0.000 0.780 162 S HN -0.002 nan 8.310 nan 0.000 0.507 163 M N 1.627 121.192 119.600 -0.059 0.000 2.819 163 M HA 0.471 4.951 4.480 0.001 0.000 0.300 163 M C 0.086 176.362 176.300 -0.041 0.000 1.237 163 M CA -0.822 54.446 55.300 -0.053 0.000 0.813 163 M CB 0.998 33.556 32.600 -0.069 0.000 1.755 163 M HN 0.139 nan 8.290 nan 0.000 0.484 164 R N -0.109 120.369 120.500 -0.036 0.000 2.679 164 R HA 0.286 4.627 4.340 0.001 0.000 0.269 164 R C -2.172 174.109 176.300 -0.031 0.000 1.076 164 R CA -1.222 54.860 56.100 -0.030 0.000 1.160 164 R CB -0.668 29.616 30.300 -0.027 0.000 1.054 164 R HN 0.240 nan 8.270 nan 0.000 0.507 165 P HA -0.230 nan 4.420 nan 0.000 0.217 165 P C 0.777 178.059 177.300 -0.029 0.000 1.151 165 P CA 1.331 64.416 63.100 -0.025 0.000 0.849 165 P CB 0.101 31.788 31.700 -0.021 0.000 0.787 166 E N -0.527 119.652 120.200 -0.035 0.000 2.023 166 E HA -0.136 4.215 4.350 0.001 0.000 0.196 166 E C 2.112 178.679 176.600 -0.055 0.000 1.003 166 E CA 1.252 57.624 56.400 -0.047 0.000 0.809 166 E CB -1.080 28.590 29.700 -0.050 0.000 0.755 166 E HN 0.061 nan 8.360 nan 0.000 0.449 167 V N 1.696 121.576 119.914 -0.056 0.000 2.282 167 V HA -0.300 3.821 4.120 0.001 0.000 0.249 167 V C 2.473 178.554 176.094 -0.021 0.000 1.057 167 V CA 2.046 64.310 62.300 -0.061 0.000 1.032 167 V CB -0.903 30.879 31.823 -0.068 0.000 0.645 167 V HN 0.295 nan 8.190 nan 0.000 0.447 168 A N -0.981 121.828 122.820 -0.018 0.000 1.969 168 A HA -0.175 4.146 4.320 0.001 0.000 0.218 168 A C 2.470 180.083 177.584 0.047 0.000 1.169 168 A CA 2.097 54.144 52.037 0.016 0.000 0.635 168 A CB -0.524 18.472 19.000 -0.007 0.000 0.810 168 A HN 0.503 nan 8.150 nan 0.000 0.445 169 S N -0.361 115.340 115.700 0.002 0.000 2.335 169 S HA -0.139 4.332 4.470 0.001 0.000 0.217 169 S C 2.372 176.947 174.600 -0.042 0.000 1.032 169 S CA 1.987 60.176 58.200 -0.018 0.000 0.985 169 S CB -0.674 62.505 63.200 -0.035 0.000 0.896 169 S HN 0.891 nan 8.310 nan 0.000 0.445 170 T N 0.345 114.859 114.554 -0.068 0.000 2.720 170 T HA -0.150 4.200 4.350 0.001 0.000 0.268 170 T C 1.616 176.233 174.700 -0.138 0.000 1.037 170 T CA 1.368 63.389 62.100 -0.133 0.000 1.144 170 T CB -0.792 67.968 68.868 -0.181 0.000 0.864 170 T HN 0.306 nan 8.240 nan 0.000 0.444 171 F N 2.633 122.478 119.950 -0.175 0.000 2.171 171 F HA 0.063 4.591 4.527 0.001 0.000 0.300 171 F C 2.415 178.151 175.800 -0.107 0.000 1.090 171 F CA 1.489 59.400 58.000 -0.149 0.000 1.293 171 F CB -0.304 38.628 39.000 -0.113 0.000 1.013 171 F HN 0.120 nan 8.300 nan 0.000 0.486 172 K N 0.639 121.016 120.400 -0.038 0.000 1.987 172 K HA -0.219 4.101 4.320 0.001 0.000 0.216 172 K C 2.103 178.584 176.600 -0.197 0.000 1.051 172 K CA 2.863 59.100 56.287 -0.083 0.000 0.942 172 K CB -0.815 31.678 32.500 -0.011 0.000 0.722 172 K HN 0.309 nan 8.250 nan 0.000 0.444 173 V N -0.133 119.676 119.914 -0.174 0.000 2.332 173 V HA -0.231 3.889 4.120 0.001 0.000 0.248 173 V C 2.440 178.382 176.094 -0.253 0.000 1.055 173 V CA 1.684 63.877 62.300 -0.178 0.000 1.038 173 V CB -0.853 30.880 31.823 -0.150 0.000 0.651 173 V HN 0.290 nan 8.190 nan 0.000 0.450 174 L N 0.876 121.880 121.223 -0.365 0.000 2.017 174 L HA -0.178 4.163 4.340 0.001 0.000 0.208 174 L C 3.064 179.692 176.870 -0.403 0.000 1.073 174 L CA 2.503 57.068 54.840 -0.459 0.000 0.745 174 L CB -0.680 41.004 42.059 -0.625 0.000 0.894 174 L HN 0.475 nan 8.230 nan 0.000 0.432 175 R N -0.068 120.070 120.500 -0.604 0.000 2.096 175 R HA -0.127 4.214 4.340 0.001 0.000 0.235 175 R C 1.854 177.971 176.300 -0.306 0.000 1.127 175 R CA 1.493 57.271 56.100 -0.535 0.000 0.968 175 R CB -0.912 28.956 30.300 -0.720 0.000 0.861 175 R HN 0.221 nan 8.270 nan 0.000 0.440 176 N N 0.658 119.213 118.700 -0.242 0.000 2.025 176 N HA -0.115 4.626 4.740 0.001 0.000 0.194 176 N C 1.769 177.192 175.510 -0.144 0.000 1.044 176 N CA 1.947 54.897 53.050 -0.166 0.000 0.851 176 N CB -0.504 37.911 38.487 -0.121 0.000 1.036 176 N HN 0.123 nan 8.380 nan 0.000 0.422 177 V N 0.825 120.668 119.914 -0.118 0.000 2.332 177 V HA -0.239 3.881 4.120 0.001 0.000 0.248 177 V C 2.245 178.319 176.094 -0.034 0.000 1.055 177 V CA 1.921 64.194 62.300 -0.045 0.000 1.038 177 V CB -0.981 30.836 31.823 -0.009 0.000 0.651 177 V HN 0.380 nan 8.190 nan 0.000 0.450 178 T N -0.634 113.846 114.554 -0.124 0.000 2.746 178 T HA -0.170 4.180 4.350 0.001 0.000 0.267 178 T C 1.908 176.352 174.700 -0.426 0.000 1.039 178 T CA 1.710 63.609 62.100 -0.334 0.000 1.142 178 T CB -0.156 68.442 68.868 -0.449 0.000 0.866 178 T HN 0.311 nan 8.240 nan 0.000 0.444 179 V N 0.901 120.633 119.914 -0.302 0.000 2.323 179 V HA -0.106 4.015 4.120 0.001 0.000 0.244 179 V C 2.433 178.477 176.094 -0.084 0.000 1.041 179 V CA 1.489 63.649 62.300 -0.233 0.000 1.025 179 V CB -0.496 31.134 31.823 -0.322 0.000 0.656 179 V HN 0.314 nan 8.190 nan 0.000 0.451 180 V N 0.226 120.096 119.914 -0.073 0.000 2.233 180 V HA -0.232 3.888 4.120 0.001 0.000 0.247 180 V C 2.530 178.673 176.094 0.081 0.000 1.050 180 V CA 2.281 64.574 62.300 -0.012 0.000 1.010 180 V CB -0.615 31.193 31.823 -0.026 0.000 0.637 180 V HN 0.450 nan 8.190 nan 0.000 0.444 181 L N -1.510 119.802 121.223 0.148 0.000 2.042 181 L HA -0.177 4.163 4.340 0.001 0.000 0.210 181 L C 2.283 179.436 176.870 0.472 0.000 1.076 181 L CA 2.095 57.098 54.840 0.271 0.000 0.749 181 L CB -1.364 40.911 42.059 0.361 0.000 0.893 181 L HN 0.499 nan 8.230 nan 0.000 0.432 182 W N -0.308 121.061 121.300 0.114 0.000 2.611 182 W HA -0.034 4.627 4.660 0.001 0.000 0.251 182 W C 2.691 179.246 176.519 0.060 0.000 1.265 182 W CA 0.455 57.848 57.345 0.080 0.000 1.295 182 W CB -0.919 28.500 29.460 -0.069 0.000 1.129 182 W HN 0.073 nan 8.180 nan 0.000 0.630 183 S N -0.438 115.408 115.700 0.243 0.000 2.421 183 S HA 0.074 4.545 4.470 0.001 0.000 0.224 183 S C 2.069 176.748 174.600 0.131 0.000 1.035 183 S CA 0.854 59.135 58.200 0.134 0.000 0.953 183 S CB -0.359 62.882 63.200 0.068 0.000 0.810 183 S HN 0.155 nan 8.310 nan 0.000 0.497 184 A N 0.302 123.192 122.820 0.116 0.000 2.015 184 A HA -0.031 4.289 4.320 0.001 0.000 0.219 184 A C 1.715 179.359 177.584 0.099 0.000 1.163 184 A CA 1.082 53.157 52.037 0.062 0.000 0.646 184 A CB -0.761 18.228 19.000 -0.018 0.000 0.806 184 A HN 0.513 nan 8.150 nan 0.000 0.448 185 Y N 0.691 121.053 120.300 0.102 0.000 2.070 185 Y HA -0.147 4.404 4.550 0.002 0.000 0.280 185 Y C -0.008 176.050 175.900 0.262 0.000 1.148 185 Y CA 2.359 60.547 58.100 0.147 0.000 1.125 185 Y CB -1.180 37.117 38.460 -0.273 0.000 0.975 185 Y HN 0.315 nan 8.280 nan 0.000 0.492 186 P HA -0.104 nan 4.420 nan 0.000 0.225 186 P C 1.531 179.139 177.300 0.513 0.000 1.148 186 P CA 1.362 64.662 63.100 0.333 0.000 0.779 186 P CB 0.006 31.732 31.700 0.043 0.000 0.780 187 V N 0.290 120.408 119.914 0.340 0.000 2.323 187 V HA -0.160 3.960 4.120 0.001 0.000 0.244 187 V C 2.776 178.988 176.094 0.197 0.000 1.041 187 V CA 1.615 64.065 62.300 0.251 0.000 1.025 187 V CB -1.100 30.810 31.823 0.145 0.000 0.656 187 V HN -0.051 nan 8.190 nan 0.000 0.451 188 V N -1.423 118.591 119.914 0.167 0.000 2.626 188 V HA -0.244 3.876 4.120 0.001 0.000 0.252 188 V C 1.940 178.024 176.094 -0.015 0.000 1.067 188 V CA 1.915 64.193 62.300 -0.037 0.000 1.081 188 V CB -0.791 30.874 31.823 -0.263 0.000 0.686 188 V HN 0.740 nan 8.190 nan 0.000 0.468 189 W N 0.271 121.640 121.300 0.115 0.000 2.407 189 W HA -0.087 4.574 4.660 0.001 0.000 0.305 189 W C 2.169 178.772 176.519 0.140 0.000 1.196 189 W CA 1.415 58.909 57.345 0.248 0.000 1.311 189 W CB -0.202 29.571 29.460 0.521 0.000 1.135 189 W HN 0.187 nan 8.180 nan 0.000 0.514 190 L N 0.719 122.181 121.223 0.398 0.000 2.046 190 L HA -0.131 4.209 4.340 0.001 0.000 0.208 190 L C 2.169 178.978 176.870 -0.103 0.000 1.077 190 L CA 1.923 56.739 54.840 -0.039 0.000 0.747 190 L CB -0.870 41.044 42.059 -0.242 0.000 0.896 190 L HN 0.056 nan 8.230 nan 0.000 0.432 191 I N -0.863 119.687 120.570 -0.035 0.000 2.394 191 I HA -0.102 4.068 4.170 0.001 0.000 0.251 191 I C 1.644 177.719 176.117 -0.069 0.000 1.136 191 I CA 0.765 62.036 61.300 -0.048 0.000 1.425 191 I CB -0.816 37.162 38.000 -0.037 0.000 1.079 191 I HN 0.396 nan 8.210 nan 0.000 0.425 192 G N -1.100 107.634 108.800 -0.109 0.000 2.849 192 G HA2 0.154 4.115 3.960 0.001 0.000 0.174 192 G HA3 0.154 4.115 3.960 0.001 0.000 0.174 192 G C 0.821 175.637 174.900 -0.141 0.000 1.370 192 G CA 0.359 45.384 45.100 -0.124 0.000 1.040 192 G HN 0.088 nan 8.290 nan 0.000 0.582 193 S N -0.113 115.508 115.700 -0.132 0.000 2.470 193 S HA -0.275 4.195 4.470 0.001 0.000 0.255 193 S C 2.330 176.809 174.600 -0.203 0.000 1.058 193 S CA 2.738 60.864 58.200 -0.123 0.000 1.310 193 S CB -0.677 62.465 63.200 -0.096 0.000 1.222 193 S HN 0.583 nan 8.310 nan 0.000 0.431 194 E N 0.719 120.686 120.200 -0.388 0.000 2.147 194 E HA -0.041 4.310 4.350 0.001 0.000 0.199 194 E C 1.737 178.006 176.600 -0.553 0.000 1.005 194 E CA 1.335 57.369 56.400 -0.609 0.000 0.810 194 E CB -0.916 28.064 29.700 -1.201 0.000 0.736 194 E HN 0.586 nan 8.360 nan 0.000 0.460 195 G N -0.039 108.477 108.800 -0.473 0.000 2.832 195 G HA2 0.194 4.154 3.960 0.001 0.000 0.187 195 G HA3 0.194 4.154 3.960 0.001 0.000 0.187 195 G C 1.304 176.303 174.900 0.165 0.000 1.817 195 G CA 0.503 45.555 45.100 -0.080 0.000 0.896 195 G HN 0.353 nan 8.290 nan 0.000 0.453 196 A N -1.729 121.165 122.820 0.123 0.000 1.859 196 A HA 0.479 4.799 4.320 0.001 0.000 0.212 196 A C 1.914 179.538 177.584 0.068 0.000 1.238 196 A CA 2.141 54.255 52.037 0.128 0.000 0.613 196 A CB -0.444 18.615 19.000 0.099 0.000 0.904 196 A HN 2.049 nan 8.150 nan 0.000 0.457 197 G N -1.669 107.141 108.800 0.018 0.000 2.234 197 G HA2 -0.138 3.823 3.960 0.001 0.000 0.153 197 G HA3 -0.138 3.823 3.960 0.001 0.000 0.153 197 G C 0.773 175.667 174.900 -0.010 0.000 1.013 197 G CA 0.243 45.344 45.100 0.002 0.000 0.712 197 G HN 0.281 nan 8.290 nan 0.000 0.491 198 I N 0.226 120.789 120.570 -0.011 0.000 2.076 198 I HA -0.089 4.082 4.170 0.001 0.000 0.237 198 I C 1.469 177.572 176.117 -0.023 0.000 1.059 198 I CA 1.342 62.633 61.300 -0.014 0.000 1.317 198 I CB -0.382 37.610 38.000 -0.014 0.000 1.037 198 I HN 0.062 nan 8.210 nan 0.000 0.398 199 V N 3.413 123.305 119.914 -0.036 0.000 2.406 199 V HA 0.185 4.305 4.120 0.001 0.000 0.272 199 V C -1.740 174.328 176.094 -0.043 0.000 1.043 199 V CA -1.591 60.683 62.300 -0.044 0.000 0.915 199 V CB 0.744 32.527 31.823 -0.067 0.000 0.988 199 V HN 0.128 nan 8.190 nan 0.000 0.466 200 P HA -0.012 nan 4.420 nan 0.000 0.271 200 P C 0.831 178.128 177.300 -0.006 0.000 1.238 200 P CA -0.276 62.819 63.100 -0.008 0.000 0.794 200 P CB 1.114 32.821 31.700 0.012 0.000 0.959 201 L N 1.559 122.794 121.223 0.019 0.000 2.083 201 L HA -0.161 4.180 4.340 0.001 0.000 0.209 201 L C 2.487 179.417 176.870 0.101 0.000 1.083 201 L CA 1.828 56.702 54.840 0.057 0.000 0.752 201 L CB -1.351 40.749 42.059 0.069 0.000 0.899 201 L HN 0.474 nan 8.230 nan 0.000 0.433 202 N N -0.435 118.335 118.700 0.117 0.000 2.018 202 N HA -0.244 4.496 4.740 0.001 0.000 0.196 202 N C 1.790 177.344 175.510 0.073 0.000 1.043 202 N CA 1.893 55.056 53.050 0.187 0.000 0.856 202 N CB 0.014 38.618 38.487 0.194 0.000 1.042 202 N HN 0.251 nan 8.380 nan 0.000 0.423 203 I N 1.509 122.070 120.570 -0.014 0.000 2.252 203 I HA -0.153 4.017 4.170 0.001 0.000 0.245 203 I C 2.447 178.456 176.117 -0.179 0.000 1.102 203 I CA 1.052 62.270 61.300 -0.136 0.000 1.385 203 I CB -1.585 36.358 38.000 -0.096 0.000 1.064 203 I HN 0.372 nan 8.210 nan 0.000 0.414 204 E N 1.003 121.126 120.200 -0.129 0.000 2.038 204 E HA -0.225 4.125 4.350 0.001 0.000 0.195 204 E C 2.008 178.507 176.600 -0.170 0.000 1.000 204 E CA 2.136 58.414 56.400 -0.204 0.000 0.803 204 E CB 0.095 29.683 29.700 -0.187 0.000 0.750 204 E HN 0.350 nan 8.360 nan 0.000 0.448 205 T N 1.672 116.211 114.554 -0.024 0.000 2.849 205 T HA -0.148 4.202 4.350 0.001 0.000 0.270 205 T C 1.764 176.451 174.700 -0.022 0.000 1.066 205 T CA 0.934 63.074 62.100 0.066 0.000 1.130 205 T CB -0.139 68.820 68.868 0.153 0.000 0.864 205 T HN 0.203 nan 8.240 nan 0.000 0.481 206 L N 0.251 121.300 121.223 -0.291 0.000 2.068 206 L HA 0.046 4.387 4.340 0.001 0.000 0.204 206 L C 2.199 178.902 176.870 -0.278 0.000 1.076 206 L CA 1.130 55.620 54.840 -0.583 0.000 0.753 206 L CB -0.245 41.136 42.059 -1.130 0.000 0.910 206 L HN 0.248 nan 8.230 nan 0.000 0.439 207 L N -0.946 120.144 121.223 -0.221 0.000 2.012 207 L HA -0.265 4.076 4.340 0.001 0.000 0.210 207 L C 2.621 179.518 176.870 0.045 0.000 1.073 207 L CA 1.250 56.011 54.840 -0.132 0.000 0.748 207 L CB -0.754 41.197 42.059 -0.180 0.000 0.891 207 L HN 0.221 nan 8.230 nan 0.000 0.431 208 F N -0.440 119.492 119.950 -0.029 0.000 2.134 208 F HA -0.229 4.299 4.527 0.002 0.000 0.299 208 F C 2.556 178.439 175.800 0.139 0.000 1.097 208 F CA 1.160 59.208 58.000 0.081 0.000 1.264 208 F CB -0.715 38.425 39.000 0.233 0.000 1.001 208 F HN 0.106 nan 8.300 nan 0.000 0.479 209 M N -0.498 119.292 119.600 0.317 0.000 2.229 209 M HA -0.128 4.352 4.480 0.001 0.000 0.264 209 M C 1.893 178.276 176.300 0.138 0.000 1.063 209 M CA 1.250 56.722 55.300 0.287 0.000 1.114 209 M CB -0.583 32.188 32.600 0.284 0.000 1.387 209 M HN -0.010 nan 8.290 nan 0.000 0.420 210 V N 1.080 121.029 119.914 0.058 0.000 2.323 210 V HA -0.258 3.862 4.120 0.001 0.000 0.244 210 V C 2.510 178.619 176.094 0.025 0.000 1.041 210 V CA 1.397 63.702 62.300 0.008 0.000 1.025 210 V CB -0.557 31.231 31.823 -0.058 0.000 0.656 210 V HN 0.483 nan 8.190 nan 0.000 0.451 211 L N -0.350 120.870 121.223 -0.005 0.000 2.201 211 L HA -0.162 4.178 4.340 0.001 0.000 0.212 211 L C 2.160 179.116 176.870 0.142 0.000 1.105 211 L CA 1.440 56.247 54.840 -0.056 0.000 0.775 211 L CB -0.616 41.142 42.059 -0.502 0.000 0.913 211 L HN 0.358 nan 8.230 nan 0.000 0.440 212 D N -0.200 120.325 120.400 0.209 0.000 2.091 212 D HA -0.122 4.519 4.640 0.001 0.000 0.199 212 D C 2.271 178.646 176.300 0.125 0.000 0.980 212 D CA 0.893 55.047 54.000 0.257 0.000 0.831 212 D CB 0.121 41.085 40.800 0.274 0.000 0.987 212 D HN -0.057 nan 8.370 nan 0.000 0.460 213 V N -0.019 119.931 119.914 0.061 0.000 2.515 213 V HA -0.187 3.934 4.120 0.001 0.000 0.250 213 V C 2.386 178.525 176.094 0.074 0.000 1.058 213 V CA 1.655 63.972 62.300 0.027 0.000 1.064 213 V CB -0.394 31.432 31.823 0.006 0.000 0.675 213 V HN 0.186 nan 8.190 nan 0.000 0.461 214 S N -0.224 115.531 115.700 0.091 0.000 2.336 214 S HA -0.163 4.307 4.470 0.001 0.000 0.214 214 S C 2.192 176.888 174.600 0.161 0.000 1.032 214 S CA 1.650 59.913 58.200 0.105 0.000 1.001 214 S CB -0.415 62.835 63.200 0.084 0.000 0.953 214 S HN 0.593 nan 8.310 nan 0.000 0.430 215 A N 1.580 124.523 122.820 0.206 0.000 1.842 215 A HA -0.180 4.140 4.320 0.001 0.000 0.217 215 A C 2.159 179.898 177.584 0.257 0.000 1.206 215 A CA 2.066 54.261 52.037 0.264 0.000 0.630 215 A CB -0.975 18.218 19.000 0.321 0.000 0.839 215 A HN 0.637 nan 8.150 nan 0.000 0.447 216 K N -0.872 119.648 120.400 0.200 0.000 2.063 216 K HA -0.100 4.221 4.320 0.001 0.000 0.208 216 K C 1.863 178.637 176.600 0.289 0.000 1.048 216 K CA 1.647 58.054 56.287 0.199 0.000 0.928 216 K CB -0.300 32.287 32.500 0.145 0.000 0.713 216 K HN 0.349 nan 8.250 nan 0.000 0.442 217 V N -0.195 119.862 119.914 0.239 0.000 2.599 217 V HA -0.050 4.070 4.120 0.001 0.000 0.245 217 V C 2.244 178.525 176.094 0.311 0.000 1.046 217 V CA 1.796 64.260 62.300 0.273 0.000 1.065 217 V CB -0.347 31.545 31.823 0.115 0.000 0.703 217 V HN 0.442 nan 8.190 nan 0.000 0.464 218 G N -0.489 108.449 108.800 0.230 0.000 2.433 218 G HA2 -0.295 3.665 3.960 0.001 0.000 0.216 218 G HA3 -0.295 3.665 3.960 0.001 0.000 0.216 218 G C 1.576 176.591 174.900 0.192 0.000 1.186 218 G CA 0.916 46.124 45.100 0.180 0.000 0.779 218 G HN 0.423 nan 8.290 nan 0.000 0.543 219 F N 2.358 122.357 119.950 0.082 0.000 2.120 219 F HA -0.081 4.446 4.527 0.001 0.000 0.300 219 F C 2.619 178.415 175.800 -0.007 0.000 1.095 219 F CA 1.832 59.850 58.000 0.030 0.000 1.249 219 F CB -0.348 38.688 39.000 0.060 0.000 0.995 219 F HN 0.141 nan 8.300 nan 0.000 0.480 220 G N 0.077 109.071 108.800 0.323 0.000 2.433 220 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 220 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 220 G C 1.561 176.385 174.900 -0.126 0.000 1.186 220 G CA 1.000 46.108 45.100 0.014 0.000 0.779 220 G HN 0.315 nan 8.290 nan 0.000 0.543 221 L N 0.591 121.920 121.223 0.177 0.000 2.042 221 L HA 0.004 4.344 4.340 0.001 0.000 0.210 221 L C 2.841 179.697 176.870 -0.024 0.000 1.076 221 L CA 1.189 56.114 54.840 0.142 0.000 0.749 221 L CB -0.357 41.832 42.059 0.217 0.000 0.893 221 L HN 0.243 nan 8.230 nan 0.000 0.432 222 I N -1.519 119.002 120.570 -0.081 0.000 2.202 222 I HA -0.301 3.870 4.170 0.001 0.000 0.242 222 I C 2.417 178.380 176.117 -0.256 0.000 1.091 222 I CA 1.205 62.409 61.300 -0.161 0.000 1.368 222 I CB -0.266 37.618 38.000 -0.193 0.000 1.058 222 I HN 0.232 nan 8.210 nan 0.000 0.410 223 L N 0.371 121.371 121.223 -0.372 0.000 2.005 223 L HA -0.206 4.134 4.340 0.001 0.000 0.207 223 L C 2.442 179.085 176.870 -0.377 0.000 1.072 223 L CA 1.327 55.908 54.840 -0.432 0.000 0.744 223 L CB -0.178 41.563 42.059 -0.529 0.000 0.895 223 L HN 0.104 nan 8.230 nan 0.000 0.433 224 L N 0.577 121.560 121.223 -0.401 0.000 2.270 224 L HA -0.189 4.152 4.340 0.001 0.000 0.217 224 L C 1.528 178.236 176.870 -0.270 0.000 1.107 224 L CA 1.205 55.770 54.840 -0.459 0.000 0.772 224 L CB -0.885 40.841 42.059 -0.555 0.000 0.902 224 L HN 0.231 nan 8.230 nan 0.000 0.439 225 R N 0.314 120.699 120.500 -0.191 0.000 2.457 225 R HA -0.002 4.339 4.340 0.001 0.000 0.335 225 R C 0.383 176.607 176.300 -0.127 0.000 1.003 225 R CA 0.141 56.172 56.100 -0.115 0.000 1.003 225 R CB 0.028 30.270 30.300 -0.097 0.000 0.950 225 R HN 0.158 nan 8.270 nan 0.000 0.428 226 S N 4.336 119.986 115.700 -0.083 0.000 3.566 226 S HA -0.166 4.305 4.470 0.001 0.000 0.426 226 S C 0.516 175.067 174.600 -0.083 0.000 1.154 226 S CA 0.167 58.329 58.200 -0.063 0.000 0.946 226 S CB 0.143 63.331 63.200 -0.019 0.000 0.666 226 S HN 0.664 nan 8.310 nan 0.000 0.494 227 R N 0.000 120.441 120.500 -0.098 0.000 2.786 227 R HA 0.000 4.341 4.340 0.001 0.000 0.208 227 R CA 0.000 56.037 56.100 -0.106 0.000 0.921 227 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535