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 1tn0_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPPIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.678 174.700 -0.036 0.000 1.109 5 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 5 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 6 G N 2.945 111.715 108.800 -0.050 0.000 2.140 6 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.211 6 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.211 6 G C -0.181 174.872 174.900 0.255 0.000 1.013 6 G CA -0.115 44.975 45.100 -0.017 0.000 0.705 6 G HN 0.633 nan 8.290 nan 0.000 0.508 7 R N 0.036 120.680 120.500 0.239 0.000 2.583 7 R HA 0.176 4.516 4.340 -0.001 0.000 0.274 7 R C -0.908 175.573 176.300 0.302 0.000 0.998 7 R CA -0.495 55.750 56.100 0.241 0.000 1.081 7 R CB 0.386 30.809 30.300 0.205 0.000 0.940 7 R HN 0.108 nan 8.270 nan 0.000 0.413 8 P HA -0.293 nan 4.420 nan 0.000 0.220 8 P C 0.862 178.087 177.300 -0.125 0.000 1.155 8 P CA 1.519 64.629 63.100 0.017 0.000 0.880 8 P CB 0.097 31.832 31.700 0.058 0.000 0.790 9 E N -0.297 119.934 120.200 0.051 0.000 2.494 9 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 9 E C 1.670 178.258 176.600 -0.021 0.000 1.074 9 E CA 0.203 56.668 56.400 0.108 0.000 0.867 9 E CB -1.310 28.566 29.700 0.293 0.000 0.924 9 E HN 0.571 nan 8.360 nan 0.000 0.502 10 W N 0.613 121.896 121.300 -0.028 0.000 2.425 10 W HA -0.111 4.549 4.660 -0.001 0.000 0.277 10 W C 1.374 177.818 176.519 -0.124 0.000 1.231 10 W CA 0.219 57.535 57.345 -0.048 0.000 1.248 10 W CB -0.665 28.769 29.460 -0.044 0.000 1.117 10 W HN 0.032 nan 8.180 nan 0.000 0.568 11 I N 1.063 120.775 120.570 -1.431 0.000 2.286 11 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 11 I C 2.075 177.715 176.117 -0.794 0.000 1.115 11 I CA 1.360 61.701 61.300 -1.599 0.000 1.392 11 I CB -0.820 36.074 38.000 -1.842 0.000 1.065 11 I HN 0.022 nan 8.210 nan 0.000 0.418 12 W N -0.864 120.298 121.300 -0.231 0.000 2.436 12 W HA -0.108 4.552 4.660 -0.001 0.000 0.284 12 W C 2.116 178.648 176.519 0.021 0.000 1.225 12 W CA -0.319 56.977 57.345 -0.082 0.000 1.271 12 W CB -0.284 29.149 29.460 -0.045 0.000 1.114 12 W HN 0.084 nan 8.180 nan 0.000 0.559 13 L N 0.369 121.732 121.223 0.234 0.000 2.156 13 L HA -0.040 4.299 4.340 -0.001 0.000 0.208 13 L C 2.456 179.453 176.870 0.212 0.000 1.095 13 L CA 1.793 56.802 54.840 0.281 0.000 0.770 13 L CB -1.874 40.294 42.059 0.182 0.000 0.914 13 L HN 0.009 nan 8.230 nan 0.000 0.439 14 A N -1.086 121.837 122.820 0.172 0.000 1.930 14 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 14 A C 2.311 179.944 177.584 0.082 0.000 1.175 14 A CA 1.101 53.234 52.037 0.160 0.000 0.627 14 A CB -0.477 18.687 19.000 0.273 0.000 0.815 14 A HN 0.350 nan 8.150 nan 0.000 0.443 15 L N -1.020 120.240 121.223 0.062 0.000 2.240 15 L HA -0.041 4.299 4.340 -0.001 0.000 0.211 15 L C 2.659 179.528 176.870 -0.002 0.000 1.106 15 L CA 0.905 55.780 54.840 0.059 0.000 0.793 15 L CB -0.541 41.599 42.059 0.135 0.000 0.927 15 L HN 0.522 nan 8.230 nan 0.000 0.446 16 G N -0.681 108.073 108.800 -0.077 0.000 2.394 16 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.215 16 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.215 16 G C 1.530 176.203 174.900 -0.378 0.000 1.165 16 G CA 1.043 45.881 45.100 -0.437 0.000 0.784 16 G HN 0.253 nan 8.290 nan 0.000 0.535 17 T N 1.867 116.321 114.554 -0.166 0.000 2.746 17 T HA -0.008 4.341 4.350 -0.001 0.000 0.267 17 T C 2.800 177.588 174.700 0.147 0.000 1.039 17 T CA 1.542 63.590 62.100 -0.086 0.000 1.142 17 T CB -0.380 68.401 68.868 -0.146 0.000 0.866 17 T HN 0.358 nan 8.240 nan 0.000 0.444 18 A N 1.545 124.423 122.820 0.096 0.000 1.858 18 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 18 A C 2.349 179.982 177.584 0.081 0.000 1.190 18 A CA 1.275 53.382 52.037 0.118 0.000 0.617 18 A CB -0.932 18.111 19.000 0.073 0.000 0.827 18 A HN 0.469 nan 8.150 nan 0.000 0.443 19 L N -1.005 120.235 121.223 0.029 0.000 2.046 19 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 19 L C 2.785 179.658 176.870 0.005 0.000 1.077 19 L CA 1.189 56.031 54.840 0.004 0.000 0.747 19 L CB -0.621 41.429 42.059 -0.014 0.000 0.896 19 L HN 0.342 nan 8.230 nan 0.000 0.432 20 M N -0.248 119.374 119.600 0.038 0.000 2.229 20 M HA -0.074 4.405 4.480 -0.001 0.000 0.264 20 M C 2.338 178.681 176.300 0.071 0.000 1.063 20 M CA 1.667 57.017 55.300 0.082 0.000 1.114 20 M CB -1.594 31.097 32.600 0.153 0.000 1.387 20 M HN 0.321 nan 8.290 nan 0.000 0.420 21 G N 0.043 108.922 108.800 0.132 0.000 2.403 21 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.216 21 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.216 21 G C 1.720 176.526 174.900 -0.156 0.000 1.154 21 G CA 0.210 45.203 45.100 -0.177 0.000 0.784 21 G HN 0.363 nan 8.290 nan 0.000 0.538 22 L N 0.715 121.893 121.223 -0.074 0.000 2.005 22 L HA 0.060 4.400 4.340 -0.001 0.000 0.207 22 L C 3.208 179.992 176.870 -0.143 0.000 1.072 22 L CA 1.084 55.875 54.840 -0.082 0.000 0.744 22 L CB -0.792 41.234 42.059 -0.056 0.000 0.895 22 L HN 0.296 nan 8.230 nan 0.000 0.433 23 G N -0.727 107.941 108.800 -0.219 0.000 2.469 23 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.219 23 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.219 23 G C 1.553 176.025 174.900 -0.714 0.000 1.150 23 G CA 1.475 46.267 45.100 -0.515 0.000 0.763 23 G HN 0.294 nan 8.290 nan 0.000 0.561 24 T N 1.449 115.787 114.554 -0.360 0.000 2.622 24 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 24 T C 2.422 177.048 174.700 -0.124 0.000 1.047 24 T CA 1.257 63.230 62.100 -0.213 0.000 1.159 24 T CB -0.299 68.459 68.868 -0.183 0.000 0.863 24 T HN 0.184 nan 8.240 nan 0.000 0.422 25 L N -0.538 120.619 121.223 -0.110 0.000 2.046 25 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 25 L C 2.444 179.342 176.870 0.046 0.000 1.077 25 L CA 1.622 56.443 54.840 -0.032 0.000 0.747 25 L CB -0.685 41.355 42.059 -0.032 0.000 0.896 25 L HN 0.267 nan 8.230 nan 0.000 0.432 26 Y N 0.288 120.541 120.300 -0.078 0.000 2.181 26 Y HA -0.248 4.301 4.550 -0.002 0.000 0.288 26 Y C 2.378 178.418 175.900 0.233 0.000 1.146 26 Y CA 1.328 59.447 58.100 0.032 0.000 1.164 26 Y CB -0.180 38.276 38.460 -0.007 0.000 0.982 26 Y HN -0.034 nan 8.280 nan 0.000 0.515 27 F N -0.621 119.392 119.950 0.106 0.000 2.163 27 F HA -0.178 4.348 4.527 -0.001 0.000 0.297 27 F C 2.463 178.307 175.800 0.072 0.000 1.094 27 F CA 0.654 58.733 58.000 0.131 0.000 1.290 27 F CB -1.373 37.747 39.000 0.201 0.000 1.017 27 F HN 0.111 nan 8.300 nan 0.000 0.483 28 L N -0.362 120.989 121.223 0.214 0.000 1.989 28 L HA -0.239 4.100 4.340 -0.001 0.000 0.211 28 L C 2.422 179.289 176.870 -0.006 0.000 1.071 28 L CA 1.378 56.271 54.840 0.089 0.000 0.749 28 L CB -0.492 41.593 42.059 0.042 0.000 0.890 28 L HN -0.060 nan 8.230 nan 0.000 0.431 29 V N -0.029 119.867 119.914 -0.029 0.000 2.287 29 V HA -0.355 3.764 4.120 -0.001 0.000 0.248 29 V C 2.536 178.538 176.094 -0.152 0.000 1.053 29 V CA 2.043 64.296 62.300 -0.077 0.000 1.027 29 V CB -0.574 31.213 31.823 -0.061 0.000 0.646 29 V HN 0.438 nan 8.190 nan 0.000 0.447 30 K N -0.269 120.000 120.400 -0.218 0.000 2.103 30 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 30 K C 2.138 178.389 176.600 -0.582 0.000 1.052 30 K CA 1.243 57.356 56.287 -0.290 0.000 0.945 30 K CB -0.414 31.952 32.500 -0.223 0.000 0.722 30 K HN 0.553 nan 8.250 nan 0.000 0.443 31 G N 0.379 108.796 108.800 -0.637 0.000 2.448 31 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.218 31 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.218 31 G C 1.182 175.797 174.900 -0.475 0.000 1.135 31 G CA 0.205 44.708 45.100 -0.996 0.000 0.784 31 G HN 0.189 nan 8.290 nan 0.000 0.543 32 M N 1.168 120.612 119.600 -0.260 0.000 2.530 32 M HA 0.248 4.727 4.480 -0.001 0.000 0.231 32 M C 1.653 177.876 176.300 -0.129 0.000 1.180 32 M CA 0.135 55.344 55.300 -0.151 0.000 0.985 32 M CB 1.014 33.561 32.600 -0.087 0.000 1.623 32 M HN 0.202 nan 8.290 nan 0.000 0.475 33 G N 0.030 108.728 108.800 -0.170 0.000 3.839 33 G HA2 0.382 4.341 3.960 -0.001 0.000 0.286 33 G HA3 0.382 4.341 3.960 -0.001 0.000 0.286 33 G C -0.280 174.557 174.900 -0.105 0.000 1.005 33 G CA -0.025 45.009 45.100 -0.110 0.000 0.824 33 G HN 0.168 nan 8.290 nan 0.000 0.489 34 V N 1.806 121.626 119.914 -0.155 0.000 2.417 34 V HA 0.343 4.462 4.120 -0.001 0.000 0.291 34 V C 1.053 177.116 176.094 -0.051 0.000 1.024 34 V CA 0.104 62.339 62.300 -0.108 0.000 0.861 34 V CB 1.754 33.430 31.823 -0.244 0.000 0.985 34 V HN 0.335 nan 8.190 nan 0.000 0.436 35 S N 1.821 117.531 115.700 0.016 0.000 2.502 35 S HA 0.073 4.542 4.470 -0.001 0.000 0.215 35 S C 0.510 175.139 174.600 0.049 0.000 1.009 35 S CA -0.208 58.006 58.200 0.025 0.000 0.908 35 S CB -0.024 63.195 63.200 0.032 0.000 0.801 35 S HN 0.770 nan 8.310 nan 0.000 0.505 36 D N 3.268 123.721 120.400 0.089 0.000 2.458 36 D HA 0.227 4.867 4.640 -0.001 0.000 0.243 36 D C -1.716 174.610 176.300 0.043 0.000 1.146 36 D CA -1.738 52.325 54.000 0.105 0.000 0.877 36 D CB 1.134 42.054 40.800 0.199 0.000 1.176 36 D HN -0.027 nan 8.370 nan 0.000 0.461 37 P HA -0.054 nan 4.420 nan 0.000 0.217 37 P C 0.357 177.668 177.300 0.019 0.000 1.150 37 P CA 0.948 64.063 63.100 0.025 0.000 0.832 37 P CB 0.301 32.017 31.700 0.025 0.000 0.787 38 D N -1.246 119.178 120.400 0.040 0.000 2.183 38 D HA -0.007 4.633 4.640 -0.001 0.000 0.205 38 D C 2.055 178.432 176.300 0.127 0.000 0.962 38 D CA 0.915 54.953 54.000 0.063 0.000 0.849 38 D CB -0.479 40.400 40.800 0.131 0.000 0.978 38 D HN -0.072 nan 8.370 nan 0.000 0.488 39 A N 0.839 123.662 122.820 0.005 0.000 1.908 39 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 39 A C 2.027 179.702 177.584 0.152 0.000 1.181 39 A CA 1.242 53.233 52.037 -0.076 0.000 0.627 39 A CB -0.325 18.407 19.000 -0.445 0.000 0.818 39 A HN -0.005 nan 8.150 nan 0.000 0.445 40 K N -0.104 120.339 120.400 0.073 0.000 2.103 40 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 40 K C 1.989 178.634 176.600 0.076 0.000 1.048 40 K CA 1.791 58.121 56.287 0.072 0.000 0.930 40 K CB -0.315 32.195 32.500 0.016 0.000 0.716 40 K HN 0.565 nan 8.250 nan 0.000 0.444 41 K N -0.159 120.243 120.400 0.003 0.000 1.991 41 K HA -0.120 4.200 4.320 -0.001 0.000 0.212 41 K C 2.123 178.647 176.600 -0.125 0.000 1.049 41 K CA 1.660 57.873 56.287 -0.124 0.000 0.932 41 K CB -0.237 32.072 32.500 -0.318 0.000 0.717 41 K HN -0.052 nan 8.250 nan 0.000 0.441 42 F N -0.625 119.311 119.950 -0.023 0.000 2.171 42 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 42 F C 2.057 177.806 175.800 -0.086 0.000 1.090 42 F CA 1.193 59.150 58.000 -0.070 0.000 1.293 42 F CB -0.498 38.407 39.000 -0.159 0.000 1.013 42 F HN 0.116 nan 8.300 nan 0.000 0.486 43 Y N -0.287 120.066 120.300 0.088 0.000 2.200 43 Y HA -0.124 4.425 4.550 -0.002 0.000 0.290 43 Y C 2.466 178.388 175.900 0.037 0.000 1.137 43 Y CA 1.020 59.132 58.100 0.020 0.000 1.163 43 Y CB -0.932 37.518 38.460 -0.016 0.000 0.988 43 Y HN 0.003 nan 8.280 nan 0.000 0.518 44 A N 0.119 123.051 122.820 0.187 0.000 1.877 44 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 44 A C 2.245 179.894 177.584 0.108 0.000 1.186 44 A CA 1.858 53.967 52.037 0.120 0.000 0.620 44 A CB -1.048 17.990 19.000 0.063 0.000 0.822 44 A HN 0.453 nan 8.150 nan 0.000 0.443 45 I N -0.394 120.224 120.570 0.080 0.000 2.113 45 I HA -0.250 3.919 4.170 -0.001 0.000 0.238 45 I C 2.668 178.856 176.117 0.118 0.000 1.070 45 I CA 1.931 63.279 61.300 0.080 0.000 1.332 45 I CB -0.897 37.132 38.000 0.048 0.000 1.044 45 I HN 0.287 nan 8.210 nan 0.000 0.402 46 T N -0.185 114.438 114.554 0.116 0.000 2.720 46 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 46 T C 1.801 176.651 174.700 0.250 0.000 1.037 46 T CA 2.034 64.208 62.100 0.124 0.000 1.144 46 T CB -0.573 68.258 68.868 -0.062 0.000 0.864 46 T HN 0.356 nan 8.240 nan 0.000 0.444 47 T N 2.139 116.861 114.554 0.281 0.000 2.977 47 T HA 0.022 4.371 4.350 -0.001 0.000 0.271 47 T C 1.749 176.608 174.700 0.264 0.000 1.105 47 T CA 0.464 62.809 62.100 0.408 0.000 1.116 47 T CB -0.296 68.779 68.868 0.346 0.000 0.878 47 T HN 0.138 nan 8.240 nan 0.000 0.509 48 L N 0.975 122.316 121.223 0.198 0.000 2.209 48 L HA 0.165 4.504 4.340 -0.001 0.000 0.207 48 L C 2.272 179.239 176.870 0.162 0.000 1.094 48 L CA 1.155 56.083 54.840 0.146 0.000 0.790 48 L CB -0.685 41.442 42.059 0.114 0.000 0.932 48 L HN 0.024 nan 8.230 nan 0.000 0.447 49 V N 1.873 121.904 119.914 0.194 0.000 2.255 49 V HA -0.166 3.954 4.120 -0.001 0.000 0.247 49 V C -0.161 176.062 176.094 0.214 0.000 1.051 49 V CA 2.420 64.841 62.300 0.200 0.000 1.018 49 V CB -1.916 30.024 31.823 0.195 0.000 0.641 49 V HN 0.403 nan 8.190 nan 0.000 0.445 50 P HA -0.074 nan 4.420 nan 0.000 0.217 50 P C -1.393 176.013 177.300 0.177 0.000 1.150 50 P CA 1.793 65.004 63.100 0.185 0.000 0.832 50 P CB -1.345 30.421 31.700 0.109 0.000 0.787 51 P HA -0.110 nan 4.420 nan 0.000 0.216 51 P C 1.959 179.390 177.300 0.218 0.000 1.153 51 P CA 1.169 64.351 63.100 0.137 0.000 0.848 51 P CB -0.382 31.354 31.700 0.060 0.000 0.787 52 I N 0.325 120.997 120.570 0.168 0.000 2.208 52 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 52 I C 2.645 178.871 176.117 0.182 0.000 1.097 52 I CA 1.737 63.126 61.300 0.147 0.000 1.363 52 I CB -0.881 37.208 38.000 0.148 0.000 1.051 52 I HN -0.078 nan 8.210 nan 0.000 0.413 53 A N 0.311 123.271 122.820 0.232 0.000 1.930 53 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 53 A C 2.221 180.013 177.584 0.347 0.000 1.175 53 A CA 1.224 53.434 52.037 0.289 0.000 0.627 53 A CB -0.896 18.291 19.000 0.311 0.000 0.815 53 A HN 0.459 nan 8.150 nan 0.000 0.443 54 F N 1.800 121.838 119.950 0.148 0.000 2.075 54 F HA -0.216 4.310 4.527 -0.001 0.000 0.297 54 F C 2.798 178.666 175.800 0.113 0.000 1.113 54 F CA 2.644 60.713 58.000 0.116 0.000 1.218 54 F CB -0.675 38.358 39.000 0.056 0.000 0.984 54 F HN 0.329 nan 8.300 nan 0.000 0.472 55 T N -1.119 113.531 114.554 0.160 0.000 2.746 55 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 55 T C 1.940 176.586 174.700 -0.090 0.000 1.039 55 T CA 1.581 63.683 62.100 0.004 0.000 1.142 55 T CB -0.443 68.479 68.868 0.091 0.000 0.866 55 T HN 0.229 nan 8.240 nan 0.000 0.444 56 M N -0.220 119.346 119.600 -0.057 0.000 2.296 56 M HA 0.089 4.568 4.480 -0.001 0.000 0.265 56 M C 2.004 178.149 176.300 -0.259 0.000 1.064 56 M CA 1.137 56.335 55.300 -0.170 0.000 1.109 56 M CB -1.269 31.216 32.600 -0.192 0.000 1.396 56 M HN 0.368 nan 8.290 nan 0.000 0.430 57 Y N 0.047 120.227 120.300 -0.200 0.000 2.286 57 Y HA -0.052 4.497 4.550 -0.001 0.000 0.293 57 Y C 2.362 178.126 175.900 -0.227 0.000 1.124 57 Y CA 1.010 58.987 58.100 -0.204 0.000 1.178 57 Y CB -0.200 38.161 38.460 -0.165 0.000 1.010 57 Y HN 0.072 nan 8.280 nan 0.000 0.536 58 L N -1.008 120.104 121.223 -0.185 0.000 1.970 58 L HA -0.308 4.031 4.340 -0.001 0.000 0.212 58 L C 2.396 179.206 176.870 -0.099 0.000 1.071 58 L CA 1.831 56.540 54.840 -0.218 0.000 0.751 58 L CB -0.572 41.277 42.059 -0.351 0.000 0.889 58 L HN 0.177 nan 8.230 nan 0.000 0.432 59 S N -0.287 115.356 115.700 -0.095 0.000 2.365 59 S HA -0.278 4.191 4.470 -0.001 0.000 0.225 59 S C 1.867 176.493 174.600 0.044 0.000 1.039 59 S CA 1.835 60.034 58.200 -0.003 0.000 1.033 59 S CB -0.333 62.822 63.200 -0.075 0.000 0.887 59 S HN 0.359 nan 8.310 nan 0.000 0.447 60 M N 0.300 119.852 119.600 -0.079 0.000 2.086 60 M HA -0.075 4.404 4.480 -0.001 0.000 0.261 60 M C 2.318 178.613 176.300 -0.008 0.000 1.067 60 M CA 1.162 56.415 55.300 -0.077 0.000 1.116 60 M CB -0.577 31.832 32.600 -0.318 0.000 1.348 60 M HN 0.287 nan 8.290 nan 0.000 0.407 61 L N 0.961 122.176 121.223 -0.014 0.000 2.012 61 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 61 L C 1.920 178.805 176.870 0.025 0.000 1.073 61 L CA 1.862 56.729 54.840 0.046 0.000 0.748 61 L CB -0.520 41.569 42.059 0.051 0.000 0.891 61 L HN 0.263 nan 8.230 nan 0.000 0.431 62 L N -0.580 120.659 121.223 0.026 0.000 2.610 62 L HA 0.162 4.501 4.340 -0.001 0.000 0.232 62 L C 1.468 178.343 176.870 0.008 0.000 1.149 62 L CA 0.634 55.499 54.840 0.041 0.000 0.872 62 L CB -0.709 41.412 42.059 0.103 0.000 0.992 62 L HN 0.663 nan 8.230 nan 0.000 0.447 63 G N -1.872 106.916 108.800 -0.020 0.000 2.179 63 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.220 63 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.220 63 G C -0.051 174.651 174.900 -0.330 0.000 0.990 63 G CA -0.520 44.478 45.100 -0.170 0.000 0.646 63 G HN 0.219 nan 8.290 nan 0.000 0.517 64 Y N -0.432 119.845 120.300 -0.039 0.000 2.565 64 Y HA 0.509 5.058 4.550 -0.001 0.000 0.325 64 Y C 1.671 177.456 175.900 -0.192 0.000 1.221 64 Y CA 0.163 58.218 58.100 -0.075 0.000 1.316 64 Y CB 0.946 39.353 38.460 -0.089 0.000 1.404 64 Y HN 0.945 nan 8.280 nan 0.000 0.527 65 G N 0.586 109.252 108.800 -0.223 0.000 2.249 65 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.273 65 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.273 65 G C -0.928 173.628 174.900 -0.573 0.000 1.036 65 G CA 0.473 44.985 45.100 -0.980 0.000 0.824 65 G HN 0.499 nan 8.290 nan 0.000 0.504 66 L N -0.201 120.953 121.223 -0.115 0.000 2.408 66 L HA 0.933 5.272 4.340 -0.001 0.000 0.268 66 L C -0.323 176.629 176.870 0.136 0.000 0.986 66 L CA -0.043 54.749 54.840 -0.080 0.000 0.820 66 L CB 2.599 44.494 42.059 -0.274 0.000 1.303 66 L HN 0.273 nan 8.230 nan 0.000 0.411 67 T N 4.999 119.634 114.554 0.135 0.000 2.923 67 T HA 0.580 4.930 4.350 -0.001 0.000 0.311 67 T C -1.110 173.591 174.700 0.002 0.000 1.183 67 T CA -0.682 61.481 62.100 0.104 0.000 1.020 67 T CB 0.933 69.889 68.868 0.146 0.000 1.165 67 T HN 0.541 nan 8.240 nan 0.000 0.482 68 M N 4.335 123.916 119.600 -0.030 0.000 2.077 68 M HA 0.393 4.872 4.480 -0.001 0.000 0.348 68 M C -0.631 175.638 176.300 -0.053 0.000 1.252 68 M CA -0.556 54.704 55.300 -0.067 0.000 1.096 68 M CB 0.433 32.987 32.600 -0.078 0.000 1.568 68 M HN 0.278 nan 8.290 nan 0.000 0.456 69 V N 7.224 127.109 119.914 -0.049 0.000 2.398 69 V HA 0.442 4.561 4.120 -0.001 0.000 0.286 69 V C -1.995 174.042 176.094 -0.095 0.000 1.026 69 V CA -1.487 60.820 62.300 0.011 0.000 0.868 69 V CB 1.839 33.758 31.823 0.159 0.000 0.982 69 V HN 0.600 nan 8.190 nan 0.000 0.443 70 P HA 0.514 nan 4.420 nan 0.000 0.281 70 P C -1.111 176.183 177.300 -0.011 0.000 1.252 70 P CA -0.021 63.003 63.100 -0.126 0.000 0.778 70 P CB 0.773 32.442 31.700 -0.052 0.000 0.895 71 F N -1.763 118.084 119.950 -0.172 0.000 2.735 71 F HA 0.464 4.990 4.527 -0.001 0.000 0.316 71 F C 0.268 175.867 175.800 -0.335 0.000 1.093 71 F CA -0.202 57.644 58.000 -0.257 0.000 0.989 71 F CB -0.167 38.610 39.000 -0.372 0.000 1.246 71 F HN 0.592 nan 8.300 nan 0.000 0.463 72 G N 0.550 109.317 108.800 -0.054 0.000 2.148 72 G HA2 0.277 4.236 3.960 -0.001 0.000 0.254 72 G HA3 0.277 4.236 3.960 -0.001 0.000 0.254 72 G C 1.628 176.509 174.900 -0.031 0.000 0.981 72 G CA 1.180 46.284 45.100 0.007 0.000 0.670 72 G HN 3.028 nan 8.290 nan 0.000 0.528 73 G N -1.764 107.002 108.800 -0.057 0.000 2.199 73 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.254 73 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.254 73 G C 0.118 174.951 174.900 -0.111 0.000 0.982 73 G CA 1.180 46.248 45.100 -0.054 0.000 0.632 73 G HN 1.067 nan 8.290 nan 0.000 0.529 74 E N -0.456 119.620 120.200 -0.207 0.000 2.249 74 E HA 0.628 4.977 4.350 -0.001 0.000 0.263 74 E C -0.388 176.018 176.600 -0.325 0.000 0.950 74 E CA -0.965 55.285 56.400 -0.249 0.000 0.827 74 E CB 1.081 30.613 29.700 -0.282 0.000 1.220 74 E HN 0.116 nan 8.360 nan 0.000 0.411 75 Q N 1.327 120.973 119.800 -0.256 0.000 2.465 75 Q HA 0.274 4.613 4.340 -0.001 0.000 0.237 75 Q C -1.385 174.447 176.000 -0.281 0.000 1.051 75 Q CA -0.278 55.386 55.803 -0.233 0.000 0.874 75 Q CB -0.006 28.645 28.738 -0.144 0.000 1.207 75 Q HN 0.295 nan 8.270 nan 0.000 0.508 76 N N 4.002 122.453 118.700 -0.416 0.000 2.498 76 N HA 0.381 5.120 4.740 -0.001 0.000 0.287 76 N C -2.535 172.858 175.510 -0.195 0.000 1.097 76 N CA -1.479 51.350 53.050 -0.368 0.000 0.973 76 N CB 0.970 39.074 38.487 -0.639 0.000 1.153 76 N HN 0.306 nan 8.380 nan 0.000 0.472 77 P HA 0.214 nan 4.420 nan 0.000 0.284 77 P C -0.940 176.273 177.300 -0.146 0.000 1.343 77 P CA -0.076 62.923 63.100 -0.167 0.000 0.826 77 P CB 0.472 32.058 31.700 -0.190 0.000 0.956 78 I N 4.974 125.493 120.570 -0.086 0.000 2.330 78 I HA 0.200 4.369 4.170 -0.001 0.000 0.289 78 I C 0.169 176.307 176.117 0.035 0.000 1.001 78 I CA -1.165 60.157 61.300 0.036 0.000 1.193 78 I CB 0.584 38.667 38.000 0.138 0.000 1.345 78 I HN 0.283 nan 8.210 nan 0.000 0.461 79 Y N 6.366 126.738 120.300 0.120 0.000 2.594 79 Y HA 0.052 4.602 4.550 -0.001 0.000 0.344 79 Y C 1.249 177.169 175.900 0.034 0.000 1.185 79 Y CA -0.337 57.757 58.100 -0.010 0.000 1.565 79 Y CB 0.241 38.636 38.460 -0.107 0.000 1.415 79 Y HN 0.629 nan 8.280 nan 0.000 0.488 80 W N 0.628 122.030 121.300 0.170 0.000 2.800 80 W HA 0.082 4.741 4.660 -0.001 0.000 0.249 80 W C 1.000 177.589 176.519 0.117 0.000 1.294 80 W CA 0.813 58.302 57.345 0.241 0.000 1.402 80 W CB -0.807 28.729 29.460 0.126 0.000 1.126 80 W HN 0.516 nan 8.180 nan 0.000 0.652 81 A N 1.905 124.367 122.820 -0.598 0.000 2.070 81 A HA -0.148 4.172 4.320 -0.001 0.000 0.220 81 A C 2.176 179.456 177.584 -0.506 0.000 1.159 81 A CA 1.234 52.864 52.037 -0.677 0.000 0.656 81 A CB -0.749 17.843 19.000 -0.680 0.000 0.800 81 A HN 0.320 nan 8.150 nan 0.000 0.453 82 R N -1.703 118.426 120.500 -0.617 0.000 2.105 82 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 82 R C 1.644 177.053 176.300 -1.485 0.000 1.135 82 R CA 1.930 57.298 56.100 -1.221 0.000 0.967 82 R CB -0.398 29.000 30.300 -1.504 0.000 0.861 82 R HN 0.743 nan 8.270 nan 0.000 0.442 83 Y N -0.692 119.269 120.300 -0.566 0.000 2.420 83 Y HA 0.056 4.605 4.550 -0.001 0.000 0.292 83 Y C 2.306 178.122 175.900 -0.140 0.000 1.119 83 Y CA 0.595 58.541 58.100 -0.256 0.000 1.229 83 Y CB -0.131 38.329 38.460 0.001 0.000 1.026 83 Y HN 0.075 nan 8.280 nan 0.000 0.554 84 A N -0.184 122.666 122.820 0.051 0.000 2.066 84 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 84 A C 1.917 179.602 177.584 0.167 0.000 1.157 84 A CA 1.724 53.858 52.037 0.161 0.000 0.670 84 A CB -0.449 18.667 19.000 0.193 0.000 0.804 84 A HN 0.433 nan 8.150 nan 0.000 0.453 85 D N -0.957 119.397 120.400 -0.077 0.000 2.154 85 D HA -0.138 4.501 4.640 -0.001 0.000 0.211 85 D C 1.699 178.041 176.300 0.070 0.000 0.977 85 D CA 1.000 54.978 54.000 -0.037 0.000 0.869 85 D CB -0.377 40.240 40.800 -0.304 0.000 1.022 85 D HN 0.483 nan 8.370 nan 0.000 0.461 86 W N 0.981 122.229 121.300 -0.086 0.000 2.392 86 W HA -0.065 4.595 4.660 -0.001 0.000 0.279 86 W C 2.275 178.686 176.519 -0.179 0.000 1.225 86 W CA -0.020 57.224 57.345 -0.169 0.000 1.233 86 W CB -1.426 27.849 29.460 -0.307 0.000 1.122 86 W HN 0.131 nan 8.180 nan 0.000 0.561 87 L N -0.330 120.863 121.223 -0.050 0.000 2.129 87 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 87 L C 1.861 178.445 176.870 -0.476 0.000 1.087 87 L CA 2.026 56.664 54.840 -0.335 0.000 0.757 87 L CB -0.798 40.895 42.059 -0.610 0.000 0.896 87 L HN -0.178 nan 8.230 nan 0.000 0.434 88 F N -2.052 117.955 119.950 0.096 0.000 2.678 88 F HA 0.115 4.641 4.527 -0.001 0.000 0.291 88 F C 2.379 178.234 175.800 0.091 0.000 1.123 88 F CA 0.770 58.821 58.000 0.085 0.000 1.395 88 F CB -1.065 37.979 39.000 0.073 0.000 1.121 88 F HN 0.117 nan 8.300 nan 0.000 0.592 89 T N -3.150 111.553 114.554 0.247 0.000 3.009 89 T HA -0.081 4.269 4.350 -0.001 0.000 0.258 89 T C 2.023 176.795 174.700 0.120 0.000 1.063 89 T CA 1.322 63.537 62.100 0.192 0.000 1.139 89 T CB -0.953 68.043 68.868 0.213 0.000 0.890 89 T HN 0.276 nan 8.240 nan 0.000 0.471 90 T N 0.672 115.269 114.554 0.072 0.000 2.777 90 T HA 0.049 4.398 4.350 -0.001 0.000 0.266 90 T C -0.202 174.607 174.700 0.182 0.000 1.040 90 T CA 0.828 62.966 62.100 0.063 0.000 1.141 90 T CB -1.555 67.211 68.868 -0.171 0.000 0.868 90 T HN 0.347 nan 8.240 nan 0.000 0.444 91 P HA 0.110 nan 4.420 nan 0.000 0.221 91 P C 1.726 179.100 177.300 0.124 0.000 1.150 91 P CA 0.648 63.828 63.100 0.134 0.000 0.800 91 P CB -0.232 31.531 31.700 0.104 0.000 0.787 92 L N -1.043 120.252 121.223 0.120 0.000 2.141 92 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 92 L C 2.742 179.651 176.870 0.066 0.000 1.094 92 L CA 1.027 55.928 54.840 0.102 0.000 0.763 92 L CB -0.825 41.303 42.059 0.116 0.000 0.908 92 L HN -0.093 nan 8.230 nan 0.000 0.437 93 L N -1.101 120.136 121.223 0.023 0.000 2.072 93 L HA -0.203 4.136 4.340 -0.001 0.000 0.205 93 L C 2.506 179.373 176.870 -0.006 0.000 1.079 93 L CA 0.592 55.344 54.840 -0.146 0.000 0.752 93 L CB -0.400 41.533 42.059 -0.210 0.000 0.906 93 L HN 0.225 nan 8.230 nan 0.000 0.436 94 L N -0.394 120.877 121.223 0.081 0.000 2.017 94 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 94 L C 2.418 179.395 176.870 0.179 0.000 1.073 94 L CA 1.558 56.455 54.840 0.095 0.000 0.745 94 L CB -1.047 41.066 42.059 0.089 0.000 0.894 94 L HN 0.172 nan 8.230 nan 0.000 0.432 95 L N -0.458 120.853 121.223 0.147 0.000 2.042 95 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 95 L C 2.125 179.087 176.870 0.153 0.000 1.076 95 L CA 1.802 56.722 54.840 0.133 0.000 0.749 95 L CB -0.852 41.260 42.059 0.087 0.000 0.893 95 L HN 0.242 nan 8.230 nan 0.000 0.432 96 D N -0.713 119.802 120.400 0.193 0.000 2.149 96 D HA -0.187 4.452 4.640 -0.001 0.000 0.198 96 D C 2.280 178.837 176.300 0.430 0.000 0.990 96 D CA 1.431 55.625 54.000 0.324 0.000 0.839 96 D CB -0.088 40.951 40.800 0.398 0.000 0.948 96 D HN 0.385 nan 8.370 nan 0.000 0.460 97 L N -0.117 121.361 121.223 0.426 0.000 2.131 97 L HA -0.024 4.315 4.340 -0.001 0.000 0.206 97 L C 2.420 179.469 176.870 0.297 0.000 1.087 97 L CA 0.865 55.983 54.840 0.463 0.000 0.767 97 L CB -0.262 42.135 42.059 0.563 0.000 0.917 97 L HN -0.029 nan 8.230 nan 0.000 0.441 98 A N 0.031 123.052 122.820 0.334 0.000 1.969 98 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 98 A C 2.194 179.705 177.584 -0.120 0.000 1.169 98 A CA 1.192 53.259 52.037 0.051 0.000 0.635 98 A CB -0.520 18.623 19.000 0.238 0.000 0.810 98 A HN 0.359 nan 8.150 nan 0.000 0.445 99 L N -1.276 119.954 121.223 0.011 0.000 2.156 99 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 99 L C 2.424 179.342 176.870 0.080 0.000 1.095 99 L CA 0.432 55.254 54.840 -0.030 0.000 0.770 99 L CB -0.418 41.526 42.059 -0.191 0.000 0.914 99 L HN 0.331 nan 8.230 nan 0.000 0.439 100 L N 0.001 121.330 121.223 0.177 0.000 2.046 100 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 100 L C 2.164 178.950 176.870 -0.140 0.000 1.077 100 L CA 1.727 56.626 54.840 0.097 0.000 0.747 100 L CB -0.244 41.851 42.059 0.059 0.000 0.896 100 L HN 0.228 nan 8.230 nan 0.000 0.432 101 V N -3.961 115.732 119.914 -0.368 0.000 3.596 101 V HA 0.244 4.364 4.120 -0.001 0.000 0.289 101 V C 0.598 176.469 176.094 -0.371 0.000 1.336 101 V CA 0.436 62.452 62.300 -0.473 0.000 1.137 101 V CB -0.788 30.535 31.823 -0.833 0.000 0.966 101 V HN 0.584 nan 8.190 nan 0.000 0.428 102 D N 0.527 120.761 120.400 -0.278 0.000 2.716 102 D HA -0.149 4.490 4.640 -0.001 0.000 0.239 102 D C 0.463 176.602 176.300 -0.268 0.000 1.125 102 D CA 0.786 54.660 54.000 -0.209 0.000 0.681 102 D CB -1.075 39.640 40.800 -0.141 0.000 1.070 102 D HN 1.178 nan 8.370 nan 0.000 0.432 103 A N 0.865 123.442 122.820 -0.406 0.000 2.466 103 A HA 0.319 4.639 4.320 -0.001 0.000 0.238 103 A C 0.642 178.123 177.584 -0.171 0.000 1.074 103 A CA 0.325 52.111 52.037 -0.419 0.000 0.774 103 A CB 0.411 19.023 19.000 -0.647 0.000 1.015 103 A HN 0.404 nan 8.150 nan 0.000 0.498 104 D N 0.158 120.505 120.400 -0.088 0.000 2.354 104 D HA 0.097 4.736 4.640 -0.001 0.000 0.247 104 D C 1.043 177.348 176.300 0.008 0.000 1.138 104 D CA -0.187 53.795 54.000 -0.030 0.000 0.958 104 D CB 0.823 41.619 40.800 -0.007 0.000 1.144 104 D HN 0.725 nan 8.370 nan 0.000 0.458 105 Q N 0.791 120.597 119.800 0.011 0.000 2.135 105 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 105 Q C 1.834 177.863 176.000 0.049 0.000 0.981 105 Q CA 1.843 57.661 55.803 0.026 0.000 0.856 105 Q CB -0.268 28.480 28.738 0.017 0.000 0.902 105 Q HN 0.700 nan 8.270 nan 0.000 0.425 106 G N -0.745 108.086 108.800 0.053 0.000 2.402 106 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 106 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 106 G C 1.335 176.297 174.900 0.104 0.000 1.162 106 G CA 1.160 46.301 45.100 0.069 0.000 0.777 106 G HN 0.342 nan 8.290 nan 0.000 0.539 107 T N 1.504 116.131 114.554 0.123 0.000 2.652 107 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 107 T C 2.383 177.201 174.700 0.198 0.000 1.039 107 T CA 1.170 63.383 62.100 0.188 0.000 1.153 107 T CB -0.202 68.815 68.868 0.248 0.000 0.863 107 T HN 0.237 nan 8.240 nan 0.000 0.428 108 I N 0.780 121.453 120.570 0.173 0.000 2.127 108 I HA -0.161 4.008 4.170 -0.001 0.000 0.241 108 I C 2.501 178.694 176.117 0.127 0.000 1.075 108 I CA 1.179 62.576 61.300 0.161 0.000 1.334 108 I CB -0.445 37.622 38.000 0.112 0.000 1.040 108 I HN 0.196 nan 8.210 nan 0.000 0.405 109 L N 0.696 121.980 121.223 0.102 0.000 2.043 109 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 109 L C 2.702 179.634 176.870 0.102 0.000 1.075 109 L CA 2.096 56.987 54.840 0.087 0.000 0.752 109 L CB -0.443 41.656 42.059 0.068 0.000 0.891 109 L HN 0.303 nan 8.230 nan 0.000 0.432 110 A N -0.547 122.349 122.820 0.128 0.000 1.929 110 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 110 A C 2.185 179.901 177.584 0.219 0.000 1.176 110 A CA 1.012 53.147 52.037 0.164 0.000 0.628 110 A CB -0.493 18.631 19.000 0.207 0.000 0.816 110 A HN 0.463 nan 8.150 nan 0.000 0.444 111 L N -0.557 120.776 121.223 0.184 0.000 2.056 111 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 111 L C 2.527 179.480 176.870 0.137 0.000 1.078 111 L CA 1.103 56.025 54.840 0.137 0.000 0.749 111 L CB -0.307 41.782 42.059 0.049 0.000 0.901 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 V N -0.335 119.652 119.914 0.123 0.000 2.427 112 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 112 V C 2.528 178.677 176.094 0.092 0.000 1.051 112 V CA 1.847 64.211 62.300 0.106 0.000 1.048 112 V CB -1.021 30.858 31.823 0.095 0.000 0.666 112 V HN 0.574 nan 8.190 nan 0.000 0.456 113 G N -0.233 108.622 108.800 0.091 0.000 2.433 113 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 113 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 113 G C 1.805 176.748 174.900 0.070 0.000 1.186 113 G CA 0.971 46.111 45.100 0.067 0.000 0.779 113 G HN 0.587 nan 8.290 nan 0.000 0.543 114 A N 0.634 123.521 122.820 0.111 0.000 1.986 114 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 114 A C 2.092 179.750 177.584 0.122 0.000 1.171 114 A CA 2.202 54.318 52.037 0.132 0.000 0.640 114 A CB -0.538 18.662 19.000 0.333 0.000 0.811 114 A HN 0.425 nan 8.150 nan 0.000 0.451 115 D N -0.778 119.698 120.400 0.127 0.000 2.183 115 D HA -0.058 4.581 4.640 -0.001 0.000 0.203 115 D C 1.995 178.326 176.300 0.051 0.000 0.969 115 D CA 1.251 55.317 54.000 0.111 0.000 0.842 115 D CB -0.175 40.708 40.800 0.137 0.000 0.957 115 D HN 0.395 nan 8.370 nan 0.000 0.484 116 G N 0.951 109.775 108.800 0.040 0.000 2.394 116 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.215 116 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.215 116 G C 1.893 176.797 174.900 0.007 0.000 1.165 116 G CA 0.201 45.306 45.100 0.008 0.000 0.784 116 G HN 0.277 nan 8.290 nan 0.000 0.535 117 I N 0.527 121.109 120.570 0.019 0.000 2.226 117 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 117 I C 2.773 178.901 176.117 0.019 0.000 1.100 117 I CA 1.295 62.606 61.300 0.018 0.000 1.374 117 I CB -0.132 37.878 38.000 0.016 0.000 1.057 117 I HN 0.226 nan 8.210 nan 0.000 0.413 118 M N 0.563 120.173 119.600 0.017 0.000 2.117 118 M HA -0.220 4.260 4.480 -0.001 0.000 0.262 118 M C 2.098 178.404 176.300 0.009 0.000 1.065 118 M CA 1.951 57.249 55.300 -0.003 0.000 1.114 118 M CB 0.058 32.655 32.600 -0.005 0.000 1.361 118 M HN 0.100 nan 8.290 nan 0.000 0.408 119 I N 0.053 120.644 120.570 0.034 0.000 2.500 119 I HA -0.045 4.124 4.170 -0.001 0.000 0.252 119 I C 2.600 178.758 176.117 0.067 0.000 1.142 119 I CA 1.274 62.650 61.300 0.127 0.000 1.451 119 I CB -2.155 35.917 38.000 0.121 0.000 1.093 119 I HN 0.403 nan 8.210 nan 0.000 0.430 120 G N 1.306 110.102 108.800 -0.007 0.000 2.414 120 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.215 120 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.215 120 G C 1.739 176.558 174.900 -0.135 0.000 1.188 120 G CA 1.524 46.579 45.100 -0.075 0.000 0.783 120 G HN 0.448 nan 8.290 nan 0.000 0.537 121 T N -1.066 113.455 114.554 -0.054 0.000 2.867 121 T HA 0.097 4.447 4.350 -0.001 0.000 0.268 121 T C 2.445 177.120 174.700 -0.042 0.000 1.057 121 T CA 1.563 63.657 62.100 -0.010 0.000 1.136 121 T CB -0.558 68.480 68.868 0.284 0.000 0.874 121 T HN 0.235 nan 8.240 nan 0.000 0.466 122 G N 1.585 110.365 108.800 -0.033 0.000 2.440 122 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.218 122 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.218 122 G C 1.449 176.290 174.900 -0.099 0.000 1.154 122 G CA 0.983 46.071 45.100 -0.019 0.000 0.767 122 G HN 0.484 nan 8.290 nan 0.000 0.552 123 L N 0.750 121.740 121.223 -0.389 0.000 2.056 123 L HA 0.040 4.379 4.340 -0.001 0.000 0.207 123 L C 2.886 179.508 176.870 -0.415 0.000 1.078 123 L CA 1.295 55.694 54.840 -0.736 0.000 0.749 123 L CB -0.391 41.296 42.059 -0.620 0.000 0.901 123 L HN 0.074 nan 8.230 nan 0.000 0.433 124 V N 0.002 119.663 119.914 -0.422 0.000 2.407 124 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 124 V C 2.558 178.371 176.094 -0.467 0.000 1.055 124 V CA 1.760 63.712 62.300 -0.579 0.000 1.049 124 V CB -1.505 29.679 31.823 -1.065 0.000 0.662 124 V HN 0.632 nan 8.190 nan 0.000 0.455 125 G N -0.548 108.115 108.800 -0.227 0.000 2.403 125 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.216 125 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.216 125 G C 1.707 176.777 174.900 0.284 0.000 1.154 125 G CA 0.817 46.013 45.100 0.160 0.000 0.784 125 G HN 0.596 nan 8.290 nan 0.000 0.538 126 A N 0.208 123.218 122.820 0.316 0.000 2.067 126 A HA 0.224 4.543 4.320 -0.001 0.000 0.219 126 A C 2.262 179.880 177.584 0.057 0.000 1.158 126 A CA 0.866 53.054 52.037 0.252 0.000 0.661 126 A CB -0.200 18.961 19.000 0.268 0.000 0.801 126 A HN 0.370 nan 8.150 nan 0.000 0.452 127 L N -0.994 120.208 121.223 -0.034 0.000 2.463 127 L HA 0.048 4.387 4.340 -0.001 0.000 0.219 127 L C 0.587 177.439 176.870 -0.031 0.000 1.088 127 L CA -0.042 54.764 54.840 -0.056 0.000 0.849 127 L CB -0.452 41.518 42.059 -0.148 0.000 1.012 127 L HN 0.098 nan 8.230 nan 0.000 0.468 128 T N 0.862 115.394 114.554 -0.037 0.000 2.934 128 T HA -0.027 4.322 4.350 -0.001 0.000 0.306 128 T C 1.143 175.876 174.700 0.054 0.000 1.042 128 T CA 0.433 62.553 62.100 0.032 0.000 1.145 128 T CB 1.028 69.977 68.868 0.136 0.000 0.982 128 T HN 0.218 nan 8.240 nan 0.000 0.544 129 K N 1.476 121.945 120.400 0.115 0.000 2.284 129 K HA 0.122 4.441 4.320 -0.001 0.000 0.198 129 K C 0.417 177.111 176.600 0.158 0.000 1.048 129 K CA 0.218 56.593 56.287 0.146 0.000 0.987 129 K CB 0.439 33.013 32.500 0.122 0.000 0.800 129 K HN 0.320 nan 8.250 nan 0.000 0.486 130 V N 3.109 123.136 119.914 0.188 0.000 2.415 130 V HA -0.079 4.040 4.120 -0.001 0.000 0.267 130 V C 0.957 177.137 176.094 0.144 0.000 1.042 130 V CA -0.064 62.321 62.300 0.142 0.000 1.000 130 V CB 0.053 31.938 31.823 0.104 0.000 1.015 130 V HN 0.220 nan 8.190 nan 0.000 0.478 131 Y N 4.967 125.273 120.300 0.009 0.000 2.062 131 Y HA -0.325 4.225 4.550 -0.001 0.000 0.276 131 Y C 2.653 178.571 175.900 0.029 0.000 1.189 131 Y CA 2.258 60.341 58.100 -0.029 0.000 1.130 131 Y CB -0.560 37.971 38.460 0.119 0.000 0.959 131 Y HN 0.748 nan 8.280 nan 0.000 0.499 132 S N -1.287 114.535 115.700 0.203 0.000 2.423 132 S HA -0.187 4.282 4.470 -0.001 0.000 0.231 132 S C 1.821 176.563 174.600 0.238 0.000 1.014 132 S CA 1.138 59.440 58.200 0.171 0.000 0.965 132 S CB -1.029 62.140 63.200 -0.052 0.000 0.785 132 S HN 0.417 nan 8.310 nan 0.000 0.495 133 Y N 2.365 122.796 120.300 0.220 0.000 2.373 133 Y HA 0.206 4.755 4.550 -0.001 0.000 0.293 133 Y C 2.533 178.610 175.900 0.296 0.000 1.129 133 Y CA -0.248 57.971 58.100 0.197 0.000 1.226 133 Y CB -0.606 37.982 38.460 0.213 0.000 1.000 133 Y HN 0.227 nan 8.280 nan 0.000 0.549 134 R N -0.756 119.967 120.500 0.372 0.000 2.096 134 R HA -0.199 4.140 4.340 -0.001 0.000 0.240 134 R C 1.901 178.387 176.300 0.310 0.000 1.139 134 R CA 2.024 58.282 56.100 0.265 0.000 0.952 134 R CB -0.838 29.384 30.300 -0.129 0.000 0.854 134 R HN 0.250 nan 8.270 nan 0.000 0.436 135 F N 0.144 120.309 119.950 0.359 0.000 2.365 135 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 135 F C 2.306 178.304 175.800 0.330 0.000 1.090 135 F CA 0.647 58.836 58.000 0.314 0.000 1.408 135 F CB -0.449 38.621 39.000 0.117 0.000 1.060 135 F HN -0.193 nan 8.300 nan 0.000 0.534 136 V N -1.308 118.828 119.914 0.370 0.000 2.270 136 V HA -0.292 3.827 4.120 -0.001 0.000 0.245 136 V C 2.071 178.172 176.094 0.011 0.000 1.043 136 V CA 1.694 64.065 62.300 0.118 0.000 1.014 136 V CB -0.797 30.984 31.823 -0.070 0.000 0.645 136 V HN 0.393 nan 8.190 nan 0.000 0.447 137 W N -1.054 120.335 121.300 0.149 0.000 2.358 137 W HA -0.215 4.444 4.660 -0.001 0.000 0.303 137 W C 2.462 178.971 176.519 -0.016 0.000 1.208 137 W CA 1.316 58.688 57.345 0.046 0.000 1.274 137 W CB -0.601 28.883 29.460 0.040 0.000 1.138 137 W HN 0.400 nan 8.180 nan 0.000 0.515 138 W N 1.263 122.570 121.300 0.012 0.000 2.342 138 W HA -0.270 4.389 4.660 -0.001 0.000 0.297 138 W C 2.294 178.747 176.519 -0.109 0.000 1.213 138 W CA 2.926 60.093 57.345 -0.297 0.000 1.251 138 W CB -0.662 28.552 29.460 -0.410 0.000 1.136 138 W HN -0.125 nan 8.180 nan 0.000 0.526 139 A N 0.429 123.305 122.820 0.093 0.000 1.877 139 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 139 A C 1.986 179.431 177.584 -0.231 0.000 1.186 139 A CA 2.128 54.085 52.037 -0.134 0.000 0.620 139 A CB -1.004 18.061 19.000 0.110 0.000 0.822 139 A HN 0.396 nan 8.150 nan 0.000 0.443 140 I N -0.799 119.693 120.570 -0.130 0.000 2.315 140 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 140 I C 2.799 178.845 176.117 -0.117 0.000 1.117 140 I CA 1.366 62.601 61.300 -0.108 0.000 1.404 140 I CB -0.186 37.773 38.000 -0.068 0.000 1.071 140 I HN 0.381 nan 8.210 nan 0.000 0.419 141 S N 0.105 115.721 115.700 -0.139 0.000 2.356 141 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 141 S C 2.131 176.580 174.600 -0.250 0.000 1.032 141 S CA 2.326 60.427 58.200 -0.165 0.000 1.005 141 S CB -0.376 62.703 63.200 -0.201 0.000 0.867 141 S HN 0.442 nan 8.310 nan 0.000 0.449 142 T N 1.897 116.173 114.554 -0.464 0.000 2.788 142 T HA 0.044 4.394 4.350 -0.001 0.000 0.268 142 T C 2.035 176.595 174.700 -0.233 0.000 1.044 142 T CA 1.274 63.102 62.100 -0.453 0.000 1.139 142 T CB -0.623 67.739 68.868 -0.843 0.000 0.867 142 T HN 0.527 nan 8.240 nan 0.000 0.454 143 A N 1.205 123.904 122.820 -0.202 0.000 2.015 143 A HA 0.283 4.602 4.320 -0.001 0.000 0.219 143 A C 2.593 180.165 177.584 -0.020 0.000 1.163 143 A CA 1.525 53.503 52.037 -0.098 0.000 0.646 143 A CB -0.866 18.074 19.000 -0.100 0.000 0.806 143 A HN 0.493 nan 8.150 nan 0.000 0.448 144 A N -0.502 122.303 122.820 -0.026 0.000 1.898 144 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 144 A C 2.236 179.896 177.584 0.127 0.000 1.181 144 A CA 1.726 53.794 52.037 0.051 0.000 0.620 144 A CB -0.519 18.495 19.000 0.024 0.000 0.819 144 A HN 0.584 nan 8.150 nan 0.000 0.442 145 M N -0.433 119.205 119.600 0.062 0.000 2.117 145 M HA -0.103 4.376 4.480 -0.001 0.000 0.262 145 M C 1.845 178.214 176.300 0.115 0.000 1.065 145 M CA 1.618 56.986 55.300 0.114 0.000 1.114 145 M CB -0.292 32.350 32.600 0.071 0.000 1.361 145 M HN 0.420 nan 8.290 nan 0.000 0.408 146 L N -0.770 120.499 121.223 0.078 0.000 2.131 146 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 146 L C 2.536 179.487 176.870 0.134 0.000 1.092 146 L CA 1.234 56.126 54.840 0.087 0.000 0.759 146 L CB -0.963 41.125 42.059 0.049 0.000 0.903 146 L HN 0.401 nan 8.230 nan 0.000 0.435 147 Y N 0.804 121.125 120.300 0.035 0.000 2.163 147 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 147 Y C 2.321 178.275 175.900 0.090 0.000 1.136 147 Y CA 1.356 59.483 58.100 0.045 0.000 1.147 147 Y CB -0.231 38.228 38.460 -0.002 0.000 0.987 147 Y HN -0.016 nan 8.280 nan 0.000 0.509 148 I N -0.015 120.480 120.570 -0.124 0.000 2.163 148 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 148 I C 2.384 178.357 176.117 -0.240 0.000 1.085 148 I CA 1.511 62.670 61.300 -0.235 0.000 1.347 148 I CB -0.447 37.543 38.000 -0.016 0.000 1.044 148 I HN 0.268 nan 8.210 nan 0.000 0.408 149 L N -0.864 120.296 121.223 -0.104 0.000 2.046 149 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 149 L C 2.666 179.542 176.870 0.010 0.000 1.077 149 L CA 1.521 56.311 54.840 -0.085 0.000 0.747 149 L CB -0.859 41.189 42.059 -0.019 0.000 0.896 149 L HN 0.269 nan 8.230 nan 0.000 0.432 150 Y N 0.461 120.746 120.300 -0.026 0.000 2.165 150 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 150 Y C 2.437 178.408 175.900 0.118 0.000 1.155 150 Y CA 1.650 59.828 58.100 0.129 0.000 1.164 150 Y CB -0.139 38.335 38.460 0.024 0.000 0.978 150 Y HN -0.170 nan 8.280 nan 0.000 0.513 151 V N -0.355 119.540 119.914 -0.031 0.000 2.358 151 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 151 V C 2.263 178.223 176.094 -0.223 0.000 1.047 151 V CA 1.495 63.705 62.300 -0.151 0.000 1.035 151 V CB -0.746 30.836 31.823 -0.402 0.000 0.658 151 V HN 0.339 nan 8.190 nan 0.000 0.452 152 L N -1.204 119.829 121.223 -0.317 0.000 2.083 152 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 152 L C 2.073 178.965 176.870 0.037 0.000 1.083 152 L CA 1.929 56.615 54.840 -0.257 0.000 0.752 152 L CB -1.070 40.840 42.059 -0.248 0.000 0.899 152 L HN 0.344 nan 8.230 nan 0.000 0.433 153 F N -1.764 118.088 119.950 -0.162 0.000 2.147 153 F HA -0.160 4.366 4.527 -0.001 0.000 0.291 153 F C 2.158 177.749 175.800 -0.349 0.000 1.093 153 F CA 1.138 58.986 58.000 -0.254 0.000 1.263 153 F CB -0.075 38.731 39.000 -0.323 0.000 1.036 153 F HN -0.041 nan 8.300 nan 0.000 0.481 154 F N -0.123 119.696 119.950 -0.219 0.000 2.123 154 F HA 0.120 4.646 4.527 -0.001 0.000 0.289 154 F C 2.572 178.306 175.800 -0.109 0.000 1.099 154 F CA 1.345 59.179 58.000 -0.276 0.000 1.234 154 F CB -1.303 37.387 39.000 -0.516 0.000 1.034 154 F HN -0.036 nan 8.300 nan 0.000 0.479 155 G N -0.009 108.893 108.800 0.170 0.000 2.524 155 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.215 155 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.215 155 G C 1.561 176.616 174.900 0.258 0.000 1.239 155 G CA 0.719 45.947 45.100 0.213 0.000 0.798 155 G HN 0.124 nan 8.290 nan 0.000 0.557 156 F N 1.734 121.680 119.950 -0.006 0.000 2.063 156 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 156 F C 3.203 178.964 175.800 -0.065 0.000 1.109 156 F CA 1.653 59.605 58.000 -0.079 0.000 1.212 156 F CB -1.263 37.736 39.000 -0.001 0.000 0.973 156 F HN 0.081 nan 8.300 nan 0.000 0.480 157 T N -0.862 113.926 114.554 0.390 0.000 2.760 157 T HA -0.213 4.136 4.350 -0.001 0.000 0.269 157 T C 2.290 177.026 174.700 0.061 0.000 1.047 157 T CA 1.699 64.002 62.100 0.338 0.000 1.139 157 T CB -0.497 68.325 68.868 -0.076 0.000 0.855 157 T HN 0.185 nan 8.240 nan 0.000 0.471 158 S N 0.429 116.128 115.700 -0.003 0.000 2.368 158 S HA 0.002 4.471 4.470 -0.001 0.000 0.224 158 S C 2.004 176.575 174.600 -0.049 0.000 1.029 158 S CA 0.869 59.051 58.200 -0.031 0.000 0.988 158 S CB -0.127 63.068 63.200 -0.008 0.000 0.838 158 S HN 0.448 nan 8.310 nan 0.000 0.462 159 K N 1.012 121.360 120.400 -0.087 0.000 2.288 159 K HA 0.136 4.455 4.320 -0.001 0.000 0.201 159 K C 1.823 178.320 176.600 -0.173 0.000 1.048 159 K CA 0.688 56.888 56.287 -0.145 0.000 0.956 159 K CB -0.135 32.229 32.500 -0.225 0.000 0.746 159 K HN 0.305 nan 8.250 nan 0.000 0.461 160 A N 0.777 123.488 122.820 -0.183 0.000 2.209 160 A HA -0.069 4.250 4.320 -0.001 0.000 0.212 160 A C 1.224 178.777 177.584 -0.052 0.000 1.158 160 A CA 0.975 52.922 52.037 -0.149 0.000 0.742 160 A CB -0.057 18.913 19.000 -0.050 0.000 0.790 160 A HN 0.164 nan 8.150 nan 0.000 0.472 161 E N 0.113 120.284 120.200 -0.048 0.000 2.478 161 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 161 E C 1.565 178.142 176.600 -0.039 0.000 1.045 161 E CA 0.929 57.309 56.400 -0.034 0.000 0.868 161 E CB -0.142 29.538 29.700 -0.033 0.000 0.885 161 E HN 0.715 nan 8.360 nan 0.000 0.505 162 S N -0.733 114.935 115.700 -0.054 0.000 2.577 162 S HA 0.200 4.669 4.470 -0.001 0.000 0.219 162 S C 0.918 175.489 174.600 -0.048 0.000 0.962 162 S CA -0.267 57.904 58.200 -0.049 0.000 0.921 162 S CB 0.146 63.311 63.200 -0.057 0.000 0.789 162 S HN -0.074 nan 8.310 nan 0.000 0.497 163 M N 1.614 121.184 119.600 -0.049 0.000 2.706 163 M HA 0.550 5.029 4.480 -0.001 0.000 0.304 163 M C 0.297 176.582 176.300 -0.026 0.000 1.217 163 M CA -0.619 54.656 55.300 -0.041 0.000 0.922 163 M CB 0.629 33.198 32.600 -0.053 0.000 1.637 163 M HN 0.017 nan 8.290 nan 0.000 0.492 164 R N 1.705 122.193 120.500 -0.019 0.000 2.784 164 R HA 0.138 4.478 4.340 -0.001 0.000 0.266 164 R C -1.490 174.802 176.300 -0.014 0.000 1.044 164 R CA -1.274 54.817 56.100 -0.015 0.000 1.151 164 R CB -0.414 29.879 30.300 -0.012 0.000 1.037 164 R HN 0.400 nan 8.270 nan 0.000 0.478 165 P HA -0.164 nan 4.420 nan 0.000 0.218 165 P C 0.869 178.161 177.300 -0.013 0.000 1.149 165 P CA 1.091 64.183 63.100 -0.013 0.000 0.817 165 P CB 0.374 32.064 31.700 -0.016 0.000 0.785 166 E N 0.801 120.992 120.200 -0.015 0.000 2.110 166 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 166 E C 1.807 178.397 176.600 -0.018 0.000 0.988 166 E CA 1.221 57.610 56.400 -0.018 0.000 0.804 166 E CB -1.275 28.414 29.700 -0.018 0.000 0.745 166 E HN 0.040 nan 8.360 nan 0.000 0.458 167 V N 0.740 120.646 119.914 -0.013 0.000 2.446 167 V HA -0.024 4.095 4.120 -0.001 0.000 0.244 167 V C 2.452 178.561 176.094 0.025 0.000 1.039 167 V CA 1.480 63.772 62.300 -0.013 0.000 1.045 167 V CB -0.929 30.880 31.823 -0.023 0.000 0.681 167 V HN 0.402 nan 8.190 nan 0.000 0.459 168 A N 0.925 123.762 122.820 0.028 0.000 1.972 168 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 168 A C 2.480 180.113 177.584 0.083 0.000 1.169 168 A CA 2.108 54.193 52.037 0.081 0.000 0.635 168 A CB -0.609 18.413 19.000 0.038 0.000 0.810 168 A HN 0.668 nan 8.150 nan 0.000 0.446 169 S N -1.751 113.960 115.700 0.019 0.000 2.489 169 S HA -0.050 4.419 4.470 -0.001 0.000 0.228 169 S C 1.616 176.194 174.600 -0.036 0.000 0.995 169 S CA 1.460 59.649 58.200 -0.017 0.000 0.934 169 S CB -0.597 62.586 63.200 -0.028 0.000 0.771 169 S HN 0.410 nan 8.310 nan 0.000 0.522 170 T N 1.533 116.075 114.554 -0.020 0.000 2.978 170 T HA 0.169 4.518 4.350 -0.001 0.000 0.262 170 T C 1.125 175.795 174.700 -0.049 0.000 1.063 170 T CA 0.794 62.857 62.100 -0.061 0.000 1.140 170 T CB -0.395 68.423 68.868 -0.084 0.000 0.886 170 T HN 0.497 nan 8.240 nan 0.000 0.470 171 F N 3.549 123.433 119.950 -0.110 0.000 2.113 171 F HA 0.006 4.532 4.527 -0.002 0.000 0.297 171 F C 2.259 178.017 175.800 -0.070 0.000 1.103 171 F CA 1.068 59.018 58.000 -0.082 0.000 1.248 171 F CB -0.265 38.704 39.000 -0.052 0.000 0.999 171 F HN -0.069 nan 8.300 nan 0.000 0.475 172 K N 0.722 120.875 120.400 -0.412 0.000 2.211 172 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 172 K C 1.845 178.244 176.600 -0.334 0.000 1.050 172 K CA 1.663 57.651 56.287 -0.499 0.000 0.945 172 K CB -1.280 31.056 32.500 -0.273 0.000 0.732 172 K HN 0.327 nan 8.250 nan 0.000 0.451 173 V N 2.032 121.805 119.914 -0.234 0.000 2.323 173 V HA -0.176 3.944 4.120 -0.001 0.000 0.244 173 V C 2.627 178.605 176.094 -0.193 0.000 1.041 173 V CA 1.392 63.589 62.300 -0.172 0.000 1.025 173 V CB -0.387 31.353 31.823 -0.138 0.000 0.656 173 V HN 0.184 nan 8.190 nan 0.000 0.451 174 L N -0.174 120.898 121.223 -0.251 0.000 2.093 174 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 174 L C 2.712 179.496 176.870 -0.143 0.000 1.085 174 L CA 1.615 56.298 54.840 -0.263 0.000 0.755 174 L CB -0.633 41.194 42.059 -0.387 0.000 0.904 174 L HN 0.282 nan 8.230 nan 0.000 0.435 175 R N 0.741 121.043 120.500 -0.329 0.000 2.115 175 R HA -0.124 4.215 4.340 -0.001 0.000 0.226 175 R C 1.743 177.929 176.300 -0.189 0.000 1.100 175 R CA 1.571 57.472 56.100 -0.331 0.000 0.980 175 R CB -0.214 29.643 30.300 -0.739 0.000 0.875 175 R HN 0.517 nan 8.270 nan 0.000 0.445 176 N N -0.368 118.229 118.700 -0.170 0.000 2.216 176 N HA -0.100 4.639 4.740 -0.001 0.000 0.183 176 N C 1.745 177.234 175.510 -0.034 0.000 1.017 176 N CA 0.902 53.901 53.050 -0.085 0.000 0.861 176 N CB 0.158 38.596 38.487 -0.082 0.000 0.986 176 N HN -0.022 nan 8.380 nan 0.000 0.428 177 V N 1.085 120.989 119.914 -0.017 0.000 2.427 177 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 177 V C 2.086 178.251 176.094 0.119 0.000 1.051 177 V CA 1.668 64.003 62.300 0.059 0.000 1.048 177 V CB -0.554 31.314 31.823 0.074 0.000 0.666 177 V HN 0.391 nan 8.190 nan 0.000 0.456 178 T N -0.416 114.182 114.554 0.073 0.000 2.777 178 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 178 T C 1.938 176.575 174.700 -0.106 0.000 1.040 178 T CA 1.451 63.527 62.100 -0.041 0.000 1.141 178 T CB -0.119 68.577 68.868 -0.287 0.000 0.868 178 T HN 0.279 nan 8.240 nan 0.000 0.444 179 V N 1.230 121.091 119.914 -0.089 0.000 2.358 179 V HA -0.122 3.997 4.120 -0.001 0.000 0.246 179 V C 2.628 178.752 176.094 0.051 0.000 1.047 179 V CA 1.263 63.533 62.300 -0.050 0.000 1.035 179 V CB -0.539 31.236 31.823 -0.080 0.000 0.658 179 V HN 0.312 nan 8.190 nan 0.000 0.452 180 V N -0.408 119.542 119.914 0.060 0.000 2.379 180 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 180 V C 2.216 178.398 176.094 0.147 0.000 1.044 180 V CA 1.693 64.041 62.300 0.079 0.000 1.036 180 V CB -0.405 31.448 31.823 0.050 0.000 0.664 180 V HN 0.421 nan 8.190 nan 0.000 0.453 181 L N -1.920 119.439 121.223 0.228 0.000 2.072 181 L HA -0.122 4.218 4.340 -0.001 0.000 0.205 181 L C 2.455 179.604 176.870 0.463 0.000 1.079 181 L CA 1.526 56.544 54.840 0.296 0.000 0.752 181 L CB -0.536 41.744 42.059 0.368 0.000 0.906 181 L HN 0.385 nan 8.230 nan 0.000 0.436 182 W N 0.348 121.765 121.300 0.195 0.000 2.388 182 W HA -0.116 4.543 4.660 -0.001 0.000 0.294 182 W C 2.905 179.536 176.519 0.186 0.000 1.212 182 W CA 0.989 58.456 57.345 0.204 0.000 1.271 182 W CB -1.003 28.480 29.460 0.038 0.000 1.126 182 W HN 0.007 nan 8.180 nan 0.000 0.535 183 S N 0.227 116.127 115.700 0.333 0.000 2.387 183 S HA -0.242 4.228 4.470 -0.001 0.000 0.230 183 S C 2.023 176.739 174.600 0.193 0.000 1.035 183 S CA 1.738 60.061 58.200 0.206 0.000 1.014 183 S CB -0.839 62.437 63.200 0.127 0.000 0.836 183 S HN 0.265 nan 8.310 nan 0.000 0.466 184 A N 0.277 123.197 122.820 0.165 0.000 1.898 184 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 184 A C 1.800 179.456 177.584 0.120 0.000 1.181 184 A CA 1.235 53.320 52.037 0.081 0.000 0.620 184 A CB -0.946 18.031 19.000 -0.038 0.000 0.819 184 A HN 0.532 nan 8.150 nan 0.000 0.442 185 Y N 0.712 121.077 120.300 0.109 0.000 2.040 185 Y HA -0.211 4.338 4.550 -0.001 0.000 0.275 185 Y C 0.119 176.196 175.900 0.295 0.000 1.171 185 Y CA 2.562 60.763 58.100 0.168 0.000 1.123 185 Y CB -1.398 37.006 38.460 -0.094 0.000 0.963 185 Y HN 0.348 nan 8.280 nan 0.000 0.493 186 P HA -0.137 nan 4.420 nan 0.000 0.219 186 P C 1.575 179.274 177.300 0.665 0.000 1.146 186 P CA 1.728 65.134 63.100 0.509 0.000 0.808 186 P CB -0.060 31.786 31.700 0.243 0.000 0.779 187 V N -0.044 120.126 119.914 0.426 0.000 2.379 187 V HA -0.146 3.973 4.120 -0.001 0.000 0.245 187 V C 2.853 179.099 176.094 0.252 0.000 1.044 187 V CA 1.335 63.827 62.300 0.320 0.000 1.036 187 V CB -1.024 30.911 31.823 0.188 0.000 0.664 187 V HN -0.056 nan 8.190 nan 0.000 0.453 188 V N -1.079 118.952 119.914 0.195 0.000 2.295 188 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 188 V C 2.036 178.253 176.094 0.204 0.000 1.049 188 V CA 2.402 64.714 62.300 0.020 0.000 1.024 188 V CB -0.740 30.876 31.823 -0.345 0.000 0.648 188 V HN 0.748 nan 8.190 nan 0.000 0.447 189 W N 0.100 121.578 121.300 0.297 0.000 2.318 189 W HA -0.294 4.365 4.660 -0.001 0.000 0.313 189 W C 2.281 178.924 176.519 0.206 0.000 1.221 189 W CA 2.050 59.635 57.345 0.399 0.000 1.266 189 W CB -0.320 29.490 29.460 0.584 0.000 1.150 189 W HN 0.174 nan 8.180 nan 0.000 0.496 190 L N 1.177 122.744 121.223 0.574 0.000 2.012 190 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 190 L C 2.328 179.299 176.870 0.169 0.000 1.073 190 L CA 2.426 57.425 54.840 0.266 0.000 0.748 190 L CB -0.968 41.126 42.059 0.058 0.000 0.891 190 L HN 0.300 nan 8.230 nan 0.000 0.431 191 I N -3.884 116.760 120.570 0.122 0.000 3.684 191 I HA 0.306 4.475 4.170 -0.001 0.000 0.304 191 I C 1.189 177.335 176.117 0.048 0.000 1.278 191 I CA 0.329 61.672 61.300 0.071 0.000 1.272 191 I CB -0.819 37.204 38.000 0.039 0.000 1.029 191 I HN 0.140 nan 8.210 nan 0.000 0.458 192 G N 0.626 109.446 108.800 0.033 0.000 2.940 192 G HA2 0.223 4.182 3.960 -0.001 0.000 0.164 192 G HA3 0.223 4.182 3.960 -0.001 0.000 0.164 192 G C 0.546 175.444 174.900 -0.004 0.000 1.326 192 G CA 0.190 45.291 45.100 0.001 0.000 1.020 192 G HN 0.102 nan 8.290 nan 0.000 0.586 193 S N -0.015 115.680 115.700 -0.008 0.000 2.370 193 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 193 S C 2.283 176.847 174.600 -0.059 0.000 1.033 193 S CA 2.045 60.243 58.200 -0.002 0.000 1.011 193 S CB -0.237 62.985 63.200 0.037 0.000 0.852 193 S HN 0.559 nan 8.310 nan 0.000 0.457 194 E N 0.576 120.567 120.200 -0.348 0.000 2.107 194 E HA 0.101 4.450 4.350 -0.001 0.000 0.191 194 E C 1.638 177.741 176.600 -0.827 0.000 0.982 194 E CA 0.998 56.906 56.400 -0.821 0.000 0.809 194 E CB -0.451 27.958 29.700 -2.151 0.000 0.756 194 E HN 0.475 nan 8.360 nan 0.000 0.459 195 G N -0.304 108.181 108.800 -0.525 0.000 3.434 195 G HA2 0.329 4.288 3.960 -0.001 0.000 0.192 195 G HA3 0.329 4.288 3.960 -0.001 0.000 0.192 195 G C 1.167 176.239 174.900 0.286 0.000 1.704 195 G CA 0.058 45.085 45.100 -0.123 0.000 0.936 195 G HN 0.230 nan 8.290 nan 0.000 0.623 196 A N -0.816 122.206 122.820 0.337 0.000 2.139 196 A HA 0.263 4.582 4.320 -0.001 0.000 0.221 196 A C 2.201 179.921 177.584 0.226 0.000 1.159 196 A CA 2.075 54.284 52.037 0.287 0.000 0.662 196 A CB -1.132 17.955 19.000 0.145 0.000 0.796 196 A HN 2.296 nan 8.150 nan 0.000 0.463 197 G N -1.332 107.567 108.800 0.166 0.000 2.225 197 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.267 197 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.267 197 G C 0.693 175.637 174.900 0.074 0.000 1.024 197 G CA 0.695 45.860 45.100 0.109 0.000 0.784 197 G HN 0.539 nan 8.290 nan 0.000 0.507 198 I N -0.777 119.831 120.570 0.064 0.000 2.235 198 I HA -0.003 4.166 4.170 -0.001 0.000 0.241 198 I C 1.350 177.480 176.117 0.021 0.000 1.085 198 I CA 0.804 62.127 61.300 0.039 0.000 1.378 198 I CB -0.137 37.881 38.000 0.031 0.000 1.076 198 I HN 0.072 nan 8.210 nan 0.000 0.415 199 V N 4.004 123.926 119.914 0.012 0.000 2.406 199 V HA 0.191 4.310 4.120 -0.001 0.000 0.272 199 V C -1.912 174.183 176.094 0.003 0.000 1.043 199 V CA -1.589 60.707 62.300 -0.006 0.000 0.915 199 V CB 0.486 32.289 31.823 -0.033 0.000 0.988 199 V HN 0.119 nan 8.190 nan 0.000 0.466 200 P HA -0.000 nan 4.420 nan 0.000 0.268 200 P C 0.867 178.191 177.300 0.041 0.000 1.208 200 P CA -0.332 62.784 63.100 0.027 0.000 0.777 200 P CB 1.137 32.855 31.700 0.031 0.000 0.875 201 L N 3.119 124.383 121.223 0.068 0.000 2.021 201 L HA -0.262 4.077 4.340 -0.001 0.000 0.215 201 L C 2.242 179.200 176.870 0.146 0.000 1.074 201 L CA 2.439 57.352 54.840 0.122 0.000 0.760 201 L CB -1.607 40.543 42.059 0.150 0.000 0.889 201 L HN 0.525 nan 8.230 nan 0.000 0.433 202 N N -0.102 118.687 118.700 0.149 0.000 2.149 202 N HA -0.250 4.490 4.740 -0.001 0.000 0.188 202 N C 1.906 177.494 175.510 0.129 0.000 1.019 202 N CA 2.360 55.538 53.050 0.213 0.000 0.857 202 N CB -0.741 37.872 38.487 0.210 0.000 0.997 202 N HN 0.559 nan 8.380 nan 0.000 0.426 203 I N 0.835 121.420 120.570 0.025 0.000 2.500 203 I HA -0.097 4.072 4.170 -0.001 0.000 0.252 203 I C 2.671 178.691 176.117 -0.161 0.000 1.142 203 I CA 0.718 61.958 61.300 -0.100 0.000 1.451 203 I CB -0.209 37.745 38.000 -0.077 0.000 1.093 203 I HN 0.228 nan 8.210 nan 0.000 0.430 204 E N 0.846 120.991 120.200 -0.093 0.000 2.072 204 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 204 E C 2.005 178.546 176.600 -0.098 0.000 0.985 204 E CA 1.643 57.944 56.400 -0.164 0.000 0.801 204 E CB 0.121 29.780 29.700 -0.069 0.000 0.750 204 E HN 0.319 nan 8.360 nan 0.000 0.452 205 T N 1.795 116.390 114.554 0.068 0.000 2.708 205 T HA -0.175 4.174 4.350 -0.001 0.000 0.266 205 T C 1.815 176.548 174.700 0.055 0.000 1.037 205 T CA 1.315 63.519 62.100 0.173 0.000 1.146 205 T CB -0.341 68.660 68.868 0.220 0.000 0.865 205 T HN 0.210 nan 8.240 nan 0.000 0.435 206 L N 1.161 122.219 121.223 -0.275 0.000 2.042 206 L HA -0.018 4.321 4.340 -0.001 0.000 0.210 206 L C 2.113 178.770 176.870 -0.355 0.000 1.076 206 L CA 1.712 56.151 54.840 -0.668 0.000 0.749 206 L CB -0.839 40.435 42.059 -1.309 0.000 0.893 206 L HN 0.246 nan 8.230 nan 0.000 0.432 207 L N -1.680 119.366 121.223 -0.295 0.000 2.046 207 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 207 L C 2.499 179.291 176.870 -0.131 0.000 1.077 207 L CA 1.079 55.764 54.840 -0.258 0.000 0.747 207 L CB -0.715 41.138 42.059 -0.345 0.000 0.896 207 L HN 0.234 nan 8.230 nan 0.000 0.432 208 F N 0.594 120.525 119.950 -0.031 0.000 2.186 208 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 208 F C 2.566 178.457 175.800 0.152 0.000 1.090 208 F CA 1.470 59.518 58.000 0.081 0.000 1.307 208 F CB -0.695 38.437 39.000 0.220 0.000 1.019 208 F HN 0.149 nan 8.300 nan 0.000 0.489 209 M N -1.440 118.349 119.600 0.315 0.000 2.254 209 M HA -0.049 4.430 4.480 -0.001 0.000 0.265 209 M C 1.675 178.037 176.300 0.104 0.000 1.066 209 M CA 1.618 57.057 55.300 0.231 0.000 1.123 209 M CB -1.092 31.599 32.600 0.150 0.000 1.388 209 M HN -0.144 nan 8.290 nan 0.000 0.425 210 V N 1.292 121.222 119.914 0.026 0.000 2.407 210 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 210 V C 2.494 178.602 176.094 0.024 0.000 1.055 210 V CA 1.710 64.004 62.300 -0.011 0.000 1.049 210 V CB -0.732 31.041 31.823 -0.083 0.000 0.662 210 V HN 0.573 nan 8.190 nan 0.000 0.455 211 L N -0.754 120.481 121.223 0.020 0.000 2.102 211 L HA -0.064 4.276 4.340 -0.001 0.000 0.202 211 L C 2.312 179.287 176.870 0.174 0.000 1.076 211 L CA 1.234 56.074 54.840 -0.001 0.000 0.761 211 L CB -0.640 41.217 42.059 -0.337 0.000 0.921 211 L HN 0.256 nan 8.230 nan 0.000 0.444 212 D N -0.072 120.492 120.400 0.274 0.000 2.104 212 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 212 D C 2.296 178.739 176.300 0.238 0.000 0.994 212 D CA 1.173 55.385 54.000 0.354 0.000 0.830 212 D CB -0.207 40.874 40.800 0.469 0.000 0.959 212 D HN 0.016 nan 8.370 nan 0.000 0.452 213 V N 0.347 120.354 119.914 0.156 0.000 2.358 213 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 213 V C 2.405 178.587 176.094 0.147 0.000 1.047 213 V CA 1.635 64.003 62.300 0.113 0.000 1.035 213 V CB -0.442 31.410 31.823 0.048 0.000 0.658 213 V HN 0.142 nan 8.190 nan 0.000 0.452 214 S N 0.454 116.240 115.700 0.142 0.000 2.368 214 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 214 S C 2.121 176.857 174.600 0.227 0.000 1.029 214 S CA 1.359 59.651 58.200 0.154 0.000 0.988 214 S CB -0.420 62.851 63.200 0.119 0.000 0.838 214 S HN 0.638 nan 8.310 nan 0.000 0.462 215 A N 0.769 123.745 122.820 0.259 0.000 2.119 215 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 215 A C 1.935 179.706 177.584 0.310 0.000 1.153 215 A CA 0.993 53.226 52.037 0.327 0.000 0.692 215 A CB -0.070 19.139 19.000 0.348 0.000 0.799 215 A HN 0.396 nan 8.150 nan 0.000 0.458 216 K N -1.327 119.242 120.400 0.282 0.000 2.274 216 K HA 0.165 4.484 4.320 -0.001 0.000 0.219 216 K C 1.725 178.554 176.600 0.381 0.000 1.058 216 K CA 0.798 57.255 56.287 0.284 0.000 0.920 216 K CB -0.094 32.553 32.500 0.245 0.000 1.124 216 K HN 0.111 nan 8.250 nan 0.000 0.464 217 V N 1.329 121.437 119.914 0.324 0.000 2.427 217 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 217 V C 2.238 178.554 176.094 0.370 0.000 1.051 217 V CA 2.238 64.758 62.300 0.367 0.000 1.048 217 V CB -0.855 31.070 31.823 0.170 0.000 0.666 217 V HN 0.564 nan 8.190 nan 0.000 0.456 218 G N -0.703 108.265 108.800 0.280 0.000 2.404 218 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.215 218 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.215 218 G C 1.548 176.597 174.900 0.247 0.000 1.174 218 G CA 0.940 46.175 45.100 0.225 0.000 0.780 218 G HN 0.467 nan 8.290 nan 0.000 0.537 219 F N 2.404 122.443 119.950 0.148 0.000 2.102 219 F HA 0.066 4.593 4.527 -0.001 0.000 0.298 219 F C 2.578 178.415 175.800 0.061 0.000 1.105 219 F CA 1.587 59.653 58.000 0.111 0.000 1.239 219 F CB -0.575 38.512 39.000 0.146 0.000 0.991 219 F HN 0.118 nan 8.300 nan 0.000 0.474 220 G N 1.051 110.122 108.800 0.452 0.000 2.480 220 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.216 220 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.216 220 G C 1.820 176.625 174.900 -0.159 0.000 1.200 220 G CA 1.280 46.423 45.100 0.071 0.000 0.782 220 G HN 0.433 nan 8.290 nan 0.000 0.554 221 L N 0.167 121.463 121.223 0.122 0.000 1.978 221 L HA -0.171 4.169 4.340 -0.001 0.000 0.218 221 L C 2.941 179.805 176.870 -0.011 0.000 1.075 221 L CA 1.304 56.225 54.840 0.135 0.000 0.767 221 L CB -0.525 41.675 42.059 0.235 0.000 0.890 221 L HN 0.209 nan 8.230 nan 0.000 0.434 222 I N -0.665 119.878 120.570 -0.046 0.000 2.194 222 I HA -0.330 3.840 4.170 -0.001 0.000 0.246 222 I C 2.485 178.479 176.117 -0.204 0.000 1.093 222 I CA 1.257 62.486 61.300 -0.118 0.000 1.355 222 I CB -0.226 37.678 38.000 -0.161 0.000 1.046 222 I HN 0.270 nan 8.210 nan 0.000 0.413 223 L N 0.502 121.548 121.223 -0.295 0.000 2.044 223 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 223 L C 2.129 178.786 176.870 -0.355 0.000 1.075 223 L CA 1.750 56.381 54.840 -0.348 0.000 0.747 223 L CB -0.301 41.541 42.059 -0.361 0.000 0.903 223 L HN 0.106 nan 8.230 nan 0.000 0.435 224 L N -0.302 120.680 121.223 -0.403 0.000 2.395 224 L HA -0.009 4.331 4.340 -0.001 0.000 0.218 224 L C 2.122 178.863 176.870 -0.215 0.000 1.130 224 L CA 0.694 55.212 54.840 -0.537 0.000 0.826 224 L CB -0.432 41.088 42.059 -0.898 0.000 0.941 224 L HN 0.373 nan 8.230 nan 0.000 0.451 225 R N -0.341 120.103 120.500 -0.093 0.000 2.359 225 R HA 0.146 4.485 4.340 -0.001 0.000 0.231 225 R C 0.819 177.133 176.300 0.024 0.000 0.913 225 R CA -0.025 56.095 56.100 0.032 0.000 1.075 225 R CB -0.159 30.184 30.300 0.071 0.000 1.087 225 R HN 0.195 nan 8.270 nan 0.000 0.515 226 S N 0.449 116.126 115.700 -0.037 0.000 2.669 226 S HA 0.282 4.751 4.470 -0.001 0.000 0.270 226 S C 0.647 175.300 174.600 0.088 0.000 1.225 226 S CA -1.031 57.155 58.200 -0.024 0.000 0.991 226 S CB 1.520 64.653 63.200 -0.113 0.000 0.987 226 S HN 0.393 nan 8.310 nan 0.000 0.552 227 R N 0.359 120.914 120.500 0.091 0.000 2.312 227 R HA 0.259 4.598 4.340 -0.001 0.000 0.205 227 R C 1.849 178.285 176.300 0.226 0.000 0.904 227 R CA 0.551 56.770 56.100 0.197 0.000 1.052 227 R CB -0.434 29.876 30.300 0.016 0.000 1.014 227 R HN 0.720 nan 8.270 nan 0.000 0.503 228 A N 2.385 125.230 122.820 0.042 0.000 2.168 228 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 228 A C 2.141 179.629 177.584 -0.159 0.000 1.152 228 A CA 0.667 52.678 52.037 -0.044 0.000 0.716 228 A CB -0.554 18.385 19.000 -0.103 0.000 0.794 228 A HN 0.463 nan 8.150 nan 0.000 0.465 229 I N -4.807 115.604 120.570 -0.265 0.000 2.761 229 I HA 0.138 4.307 4.170 -0.001 0.000 0.261 229 I C 0.049 176.039 176.117 -0.211 0.000 1.198 229 I CA -0.064 60.874 61.300 -0.603 0.000 1.482 229 I CB -0.294 37.274 38.000 -0.719 0.000 1.100 229 I HN 0.044 nan 8.210 nan 0.000 0.445 230 F N 3.214 123.151 119.950 -0.022 0.000 2.495 230 F HA 0.464 4.991 4.527 -0.000 0.000 0.365 230 F C 1.671 177.508 175.800 0.061 0.000 1.090 230 F CA 0.071 58.099 58.000 0.048 0.000 1.235 230 F CB 0.253 39.266 39.000 0.023 0.000 1.119 230 F HN -0.015 nan 8.300 nan 0.000 0.562 231 G N 0.000 108.930 108.800 0.217 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.190 45.100 0.150 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925