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 1q5i_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YAVVWLIGSE 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 0.000 174.676 174.700 -0.040 0.000 1.109 5 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 5 T CB 0.000 68.846 68.868 -0.036 0.000 0.612 6 G N 3.599 112.352 108.800 -0.078 0.000 2.298 6 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.287 6 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.287 6 G C -0.193 174.806 174.900 0.164 0.000 1.075 6 G CA 0.278 45.338 45.100 -0.067 0.000 0.960 6 G HN 0.610 nan 8.290 nan 0.000 0.502 7 R N -0.132 120.497 120.500 0.215 0.000 2.643 7 R HA 0.250 4.589 4.340 -0.001 0.000 0.270 7 R C -1.014 175.478 176.300 0.321 0.000 1.061 7 R CA -1.068 55.174 56.100 0.237 0.000 1.107 7 R CB 0.550 30.975 30.300 0.209 0.000 0.999 7 R HN 0.088 nan 8.270 nan 0.000 0.460 8 P HA -0.240 nan 4.420 nan 0.000 0.218 8 P C 0.689 177.977 177.300 -0.021 0.000 1.146 8 P CA 1.290 64.433 63.100 0.071 0.000 0.813 8 P CB 0.159 31.907 31.700 0.081 0.000 0.778 9 E N -0.500 119.764 120.200 0.106 0.000 2.478 9 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 9 E C 1.790 178.411 176.600 0.035 0.000 1.045 9 E CA 0.219 56.703 56.400 0.139 0.000 0.868 9 E CB -1.310 28.544 29.700 0.257 0.000 0.885 9 E HN 0.521 nan 8.360 nan 0.000 0.505 10 W N 1.242 122.542 121.300 0.001 0.000 2.331 10 W HA -0.189 4.470 4.660 -0.001 0.000 0.291 10 W C 1.436 177.901 176.519 -0.090 0.000 1.214 10 W CA 0.476 57.806 57.345 -0.025 0.000 1.228 10 W CB -0.789 28.655 29.460 -0.027 0.000 1.135 10 W HN 0.021 nan 8.180 nan 0.000 0.537 11 I N 0.677 120.493 120.570 -1.257 0.000 2.361 11 I HA -0.156 4.013 4.170 -0.001 0.000 0.251 11 I C 2.093 177.803 176.117 -0.678 0.000 1.133 11 I CA 1.407 61.871 61.300 -1.394 0.000 1.413 11 I CB -0.683 36.267 38.000 -1.750 0.000 1.073 11 I HN 0.016 nan 8.210 nan 0.000 0.424 12 W N -1.219 119.958 121.300 -0.206 0.000 2.518 12 W HA -0.072 4.587 4.660 -0.001 0.000 0.273 12 W C 2.075 178.609 176.519 0.025 0.000 1.247 12 W CA -0.403 56.898 57.345 -0.074 0.000 1.288 12 W CB -0.224 29.214 29.460 -0.038 0.000 1.107 12 W HN 0.061 nan 8.180 nan 0.000 0.586 13 L N 0.488 121.863 121.223 0.252 0.000 2.109 13 L HA -0.033 4.307 4.340 -0.001 0.000 0.207 13 L C 2.488 179.492 176.870 0.224 0.000 1.086 13 L CA 1.925 56.942 54.840 0.295 0.000 0.760 13 L CB -1.656 40.522 42.059 0.199 0.000 0.910 13 L HN -0.006 nan 8.230 nan 0.000 0.437 14 A N -1.301 121.630 122.820 0.184 0.000 1.968 14 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 14 A C 2.327 179.963 177.584 0.087 0.000 1.169 14 A CA 1.175 53.313 52.037 0.167 0.000 0.638 14 A CB -0.554 18.616 19.000 0.284 0.000 0.812 14 A HN 0.360 nan 8.150 nan 0.000 0.446 15 L N -0.913 120.346 121.223 0.060 0.000 2.179 15 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 15 L C 2.489 179.349 176.870 -0.017 0.000 1.096 15 L CA 1.190 56.061 54.840 0.051 0.000 0.779 15 L CB -0.488 41.646 42.059 0.125 0.000 0.922 15 L HN 0.473 nan 8.230 nan 0.000 0.443 16 G N -1.260 107.469 108.800 -0.118 0.000 2.403 16 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 16 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 16 G C 1.440 176.061 174.900 -0.464 0.000 1.154 16 G CA 1.017 45.803 45.100 -0.524 0.000 0.784 16 G HN 0.305 nan 8.290 nan 0.000 0.538 17 T N 1.843 116.279 114.554 -0.196 0.000 2.708 17 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 17 T C 2.824 177.638 174.700 0.190 0.000 1.037 17 T CA 1.587 63.684 62.100 -0.005 0.000 1.146 17 T CB -0.404 68.454 68.868 -0.017 0.000 0.865 17 T HN 0.358 nan 8.240 nan 0.000 0.435 18 A N 1.419 124.305 122.820 0.109 0.000 1.858 18 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 18 A C 2.349 179.971 177.584 0.064 0.000 1.190 18 A CA 1.319 53.423 52.037 0.112 0.000 0.617 18 A CB -0.937 18.104 19.000 0.068 0.000 0.827 18 A HN 0.475 nan 8.150 nan 0.000 0.443 19 L N -1.076 120.157 121.223 0.015 0.000 2.046 19 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 19 L C 2.814 179.679 176.870 -0.007 0.000 1.077 19 L CA 1.155 55.989 54.840 -0.009 0.000 0.747 19 L CB -0.593 41.452 42.059 -0.023 0.000 0.896 19 L HN 0.333 nan 8.230 nan 0.000 0.432 20 M N -0.236 119.382 119.600 0.030 0.000 2.159 20 M HA -0.082 4.398 4.480 -0.001 0.000 0.263 20 M C 2.386 178.702 176.300 0.027 0.000 1.063 20 M CA 1.786 57.135 55.300 0.081 0.000 1.110 20 M CB -1.747 30.965 32.600 0.187 0.000 1.374 20 M HN 0.311 nan 8.290 nan 0.000 0.411 21 G N 0.283 109.107 108.800 0.040 0.000 2.404 21 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.215 21 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.215 21 G C 1.712 176.479 174.900 -0.223 0.000 1.174 21 G CA 0.362 45.264 45.100 -0.329 0.000 0.780 21 G HN 0.384 nan 8.290 nan 0.000 0.537 22 L N 0.801 121.953 121.223 -0.118 0.000 2.017 22 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 22 L C 3.181 179.958 176.870 -0.155 0.000 1.073 22 L CA 1.136 55.911 54.840 -0.108 0.000 0.745 22 L CB -0.742 41.270 42.059 -0.078 0.000 0.894 22 L HN 0.331 nan 8.230 nan 0.000 0.432 23 G N -1.030 107.639 108.800 -0.220 0.000 2.432 23 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 23 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 23 G C 1.573 176.068 174.900 -0.674 0.000 1.135 23 G CA 1.240 46.048 45.100 -0.487 0.000 0.767 23 G HN 0.282 nan 8.290 nan 0.000 0.550 24 T N 1.481 115.848 114.554 -0.311 0.000 2.701 24 T HA -0.024 4.325 4.350 -0.001 0.000 0.263 24 T C 2.435 177.080 174.700 -0.091 0.000 1.040 24 T CA 0.965 62.970 62.100 -0.158 0.000 1.147 24 T CB -0.247 68.535 68.868 -0.143 0.000 0.865 24 T HN 0.160 nan 8.240 nan 0.000 0.426 25 L N -0.236 120.923 121.223 -0.106 0.000 2.046 25 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 25 L C 2.466 179.365 176.870 0.049 0.000 1.077 25 L CA 1.620 56.439 54.840 -0.034 0.000 0.747 25 L CB -0.736 41.294 42.059 -0.048 0.000 0.896 25 L HN 0.267 nan 8.230 nan 0.000 0.432 26 Y N 0.567 120.810 120.300 -0.096 0.000 2.181 26 Y HA -0.245 4.304 4.550 -0.002 0.000 0.288 26 Y C 2.378 178.390 175.900 0.187 0.000 1.146 26 Y CA 1.178 59.274 58.100 -0.007 0.000 1.164 26 Y CB -0.335 38.081 38.460 -0.073 0.000 0.982 26 Y HN -0.044 nan 8.280 nan 0.000 0.515 27 F N -0.365 119.575 119.950 -0.017 0.000 2.146 27 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 27 F C 2.565 178.365 175.800 -0.001 0.000 1.096 27 F CA 0.789 58.785 58.000 -0.006 0.000 1.275 27 F CB -1.394 37.681 39.000 0.125 0.000 1.008 27 F HN 0.128 nan 8.300 nan 0.000 0.480 28 L N -0.227 121.113 121.223 0.194 0.000 2.012 28 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 28 L C 2.254 179.120 176.870 -0.007 0.000 1.073 28 L CA 1.454 56.344 54.840 0.084 0.000 0.748 28 L CB -0.442 41.647 42.059 0.050 0.000 0.891 28 L HN -0.020 nan 8.230 nan 0.000 0.431 29 V N 0.208 120.113 119.914 -0.015 0.000 2.358 29 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 29 V C 2.570 178.592 176.094 -0.120 0.000 1.047 29 V CA 2.094 64.368 62.300 -0.043 0.000 1.035 29 V CB -0.574 31.255 31.823 0.010 0.000 0.658 29 V HN 0.465 nan 8.190 nan 0.000 0.452 30 K N 0.163 120.446 120.400 -0.195 0.000 2.148 30 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 30 K C 2.072 178.320 176.600 -0.587 0.000 1.050 30 K CA 1.387 57.494 56.287 -0.299 0.000 0.942 30 K CB -0.400 31.904 32.500 -0.326 0.000 0.724 30 K HN 0.499 nan 8.250 nan 0.000 0.446 31 G N 0.488 108.906 108.800 -0.636 0.000 2.430 31 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 31 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 31 G C 1.262 175.895 174.900 -0.444 0.000 1.146 31 G CA 0.226 44.762 45.100 -0.941 0.000 0.793 31 G HN 0.210 nan 8.290 nan 0.000 0.537 32 M N 1.150 120.606 119.600 -0.239 0.000 2.561 32 M HA 0.178 4.658 4.480 -0.001 0.000 0.238 32 M C 2.307 178.535 176.300 -0.121 0.000 1.131 32 M CA 0.431 55.650 55.300 -0.136 0.000 1.046 32 M CB 0.666 33.221 32.600 -0.075 0.000 1.532 32 M HN 0.267 nan 8.290 nan 0.000 0.497 33 G N -0.170 108.534 108.800 -0.161 0.000 2.656 33 G HA2 0.123 4.083 3.960 -0.001 0.000 0.211 33 G HA3 0.123 4.083 3.960 -0.001 0.000 0.211 33 G C 0.516 175.359 174.900 -0.094 0.000 1.137 33 G CA -0.115 44.922 45.100 -0.104 0.000 0.802 33 G HN 0.179 nan 8.290 nan 0.000 0.527 34 V N 2.018 121.835 119.914 -0.162 0.000 2.637 34 V HA 0.228 4.347 4.120 -0.001 0.000 0.296 34 V C 1.517 177.582 176.094 -0.048 0.000 1.046 34 V CA 0.873 63.112 62.300 -0.102 0.000 1.066 34 V CB 1.605 33.306 31.823 -0.203 0.000 0.968 34 V HN 0.423 nan 8.190 nan 0.000 0.483 35 S N 1.747 117.454 115.700 0.013 0.000 2.506 35 S HA 0.060 4.529 4.470 -0.001 0.000 0.219 35 S C 0.562 175.186 174.600 0.040 0.000 1.031 35 S CA -0.145 58.068 58.200 0.022 0.000 0.911 35 S CB -0.072 63.148 63.200 0.033 0.000 0.812 35 S HN 0.778 nan 8.310 nan 0.000 0.497 36 D N 3.630 124.072 120.400 0.071 0.000 2.487 36 D HA 0.216 4.855 4.640 -0.001 0.000 0.243 36 D C -1.607 174.713 176.300 0.034 0.000 1.154 36 D CA -1.556 52.493 54.000 0.082 0.000 0.876 36 D CB 1.104 41.988 40.800 0.141 0.000 1.161 36 D HN 0.009 nan 8.370 nan 0.000 0.478 37 P HA -0.106 nan 4.420 nan 0.000 0.215 37 P C 0.490 177.796 177.300 0.011 0.000 1.157 37 P CA 1.173 64.284 63.100 0.019 0.000 0.868 37 P CB 0.228 31.940 31.700 0.019 0.000 0.788 38 D N -1.150 119.267 120.400 0.027 0.000 2.117 38 D HA -0.080 4.559 4.640 -0.001 0.000 0.198 38 D C 2.053 178.416 176.300 0.105 0.000 0.982 38 D CA 1.272 55.296 54.000 0.040 0.000 0.828 38 D CB -0.538 40.324 40.800 0.103 0.000 0.967 38 D HN -0.013 nan 8.370 nan 0.000 0.464 39 A N 0.684 123.517 122.820 0.020 0.000 1.933 39 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 39 A C 2.007 179.706 177.584 0.191 0.000 1.175 39 A CA 1.156 53.178 52.037 -0.025 0.000 0.628 39 A CB -0.258 18.485 19.000 -0.428 0.000 0.814 39 A HN -0.021 nan 8.150 nan 0.000 0.444 40 K N 0.035 120.496 120.400 0.103 0.000 2.063 40 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 40 K C 1.986 178.646 176.600 0.099 0.000 1.048 40 K CA 1.738 58.087 56.287 0.102 0.000 0.928 40 K CB -0.365 32.152 32.500 0.027 0.000 0.713 40 K HN 0.571 nan 8.250 nan 0.000 0.442 41 K N -0.224 120.183 120.400 0.012 0.000 2.001 41 K HA -0.146 4.173 4.320 -0.001 0.000 0.214 41 K C 2.156 178.697 176.600 -0.099 0.000 1.050 41 K CA 1.779 58.004 56.287 -0.104 0.000 0.934 41 K CB -0.236 32.094 32.500 -0.283 0.000 0.718 41 K HN -0.042 nan 8.250 nan 0.000 0.443 42 F N -0.590 119.334 119.950 -0.044 0.000 2.171 42 F HA -0.176 4.351 4.527 -0.001 0.000 0.300 42 F C 2.048 177.759 175.800 -0.147 0.000 1.090 42 F CA 1.158 59.092 58.000 -0.109 0.000 1.293 42 F CB -0.486 38.386 39.000 -0.214 0.000 1.013 42 F HN 0.113 nan 8.300 nan 0.000 0.486 43 Y N -0.327 120.023 120.300 0.085 0.000 2.200 43 Y HA -0.128 4.421 4.550 -0.002 0.000 0.290 43 Y C 2.464 178.379 175.900 0.026 0.000 1.137 43 Y CA 1.046 59.148 58.100 0.003 0.000 1.163 43 Y CB -0.934 37.507 38.460 -0.031 0.000 0.988 43 Y HN 0.003 nan 8.280 nan 0.000 0.518 44 A N -0.212 122.717 122.820 0.181 0.000 1.930 44 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 44 A C 2.205 179.851 177.584 0.103 0.000 1.175 44 A CA 1.591 53.699 52.037 0.118 0.000 0.627 44 A CB -0.898 18.142 19.000 0.067 0.000 0.815 44 A HN 0.473 nan 8.150 nan 0.000 0.443 45 I N -0.649 119.971 120.570 0.084 0.000 2.233 45 I HA -0.163 4.006 4.170 -0.001 0.000 0.243 45 I C 2.327 178.517 176.117 0.121 0.000 1.093 45 I CA 1.655 63.007 61.300 0.088 0.000 1.380 45 I CB -0.575 37.466 38.000 0.069 0.000 1.067 45 I HN 0.215 nan 8.210 nan 0.000 0.413 46 T N -0.288 114.332 114.554 0.109 0.000 2.962 46 T HA -0.098 4.251 4.350 -0.001 0.000 0.270 46 T C 1.799 176.637 174.700 0.230 0.000 1.088 46 T CA 1.484 63.644 62.100 0.100 0.000 1.127 46 T CB -0.214 68.582 68.868 -0.121 0.000 0.883 46 T HN 0.338 nan 8.240 nan 0.000 0.493 47 T N 1.994 116.701 114.554 0.255 0.000 2.937 47 T HA 0.117 4.467 4.350 -0.001 0.000 0.260 47 T C 1.814 176.662 174.700 0.247 0.000 1.051 47 T CA 0.259 62.576 62.100 0.363 0.000 1.141 47 T CB -0.258 68.784 68.868 0.292 0.000 0.879 47 T HN 0.146 nan 8.240 nan 0.000 0.459 48 L N 1.770 123.101 121.223 0.180 0.000 2.083 48 L HA 0.009 4.348 4.340 -0.001 0.000 0.209 48 L C 2.291 179.256 176.870 0.158 0.000 1.083 48 L CA 1.390 56.313 54.840 0.139 0.000 0.752 48 L CB -0.850 41.273 42.059 0.107 0.000 0.899 48 L HN 0.040 nan 8.230 nan 0.000 0.433 49 V N 1.549 121.572 119.914 0.182 0.000 2.233 49 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 49 V C -0.204 176.017 176.094 0.213 0.000 1.050 49 V CA 2.535 64.947 62.300 0.187 0.000 1.010 49 V CB -1.993 29.931 31.823 0.167 0.000 0.637 49 V HN 0.444 nan 8.190 nan 0.000 0.444 50 P HA -0.042 nan 4.420 nan 0.000 0.229 50 P C 1.414 178.840 177.300 0.210 0.000 1.160 50 P CA 1.697 64.928 63.100 0.218 0.000 0.777 50 P CB 0.086 31.898 31.700 0.185 0.000 0.814 51 A N 0.421 123.348 122.820 0.179 0.000 1.898 51 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 51 A C 2.277 179.994 177.584 0.221 0.000 1.181 51 A CA 1.188 53.324 52.037 0.164 0.000 0.620 51 A CB -1.435 17.630 19.000 0.109 0.000 0.819 51 A HN 0.116 nan 8.150 nan 0.000 0.442 52 I N -0.267 120.410 120.570 0.179 0.000 2.252 52 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 52 I C 2.936 179.160 176.117 0.177 0.000 1.102 52 I CA 0.995 62.384 61.300 0.149 0.000 1.385 52 I CB -0.292 37.794 38.000 0.143 0.000 1.064 52 I HN 0.325 nan 8.210 nan 0.000 0.414 53 A N 0.719 123.678 122.820 0.231 0.000 1.902 53 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 53 A C 2.250 180.044 177.584 0.350 0.000 1.181 53 A CA 1.441 53.649 52.037 0.285 0.000 0.623 53 A CB -0.988 18.214 19.000 0.336 0.000 0.818 53 A HN 0.469 nan 8.150 nan 0.000 0.443 54 F N 2.025 122.073 119.950 0.164 0.000 2.069 54 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 54 F C 2.750 178.622 175.800 0.120 0.000 1.113 54 F CA 2.751 60.828 58.000 0.128 0.000 1.214 54 F CB -0.838 38.203 39.000 0.067 0.000 0.978 54 F HN 0.335 nan 8.300 nan 0.000 0.474 55 T N -1.192 113.392 114.554 0.051 0.000 2.746 55 T HA -0.230 4.119 4.350 -0.001 0.000 0.267 55 T C 1.938 176.549 174.700 -0.147 0.000 1.039 55 T CA 1.646 63.681 62.100 -0.109 0.000 1.142 55 T CB -0.484 68.409 68.868 0.041 0.000 0.866 55 T HN 0.254 nan 8.240 nan 0.000 0.444 56 M N -0.132 119.417 119.600 -0.084 0.000 2.175 56 M HA 0.104 4.583 4.480 -0.001 0.000 0.264 56 M C 2.135 178.298 176.300 -0.229 0.000 1.063 56 M CA 1.185 56.382 55.300 -0.172 0.000 1.119 56 M CB -1.321 31.160 32.600 -0.198 0.000 1.377 56 M HN 0.329 nan 8.290 nan 0.000 0.415 57 Y N 0.243 120.428 120.300 -0.192 0.000 2.242 57 Y HA -0.116 4.433 4.550 -0.001 0.000 0.291 57 Y C 2.407 178.182 175.900 -0.208 0.000 1.137 57 Y CA 1.224 59.216 58.100 -0.180 0.000 1.181 57 Y CB -0.291 38.098 38.460 -0.120 0.000 0.989 57 Y HN 0.107 nan 8.280 nan 0.000 0.527 58 L N -1.339 119.779 121.223 -0.174 0.000 2.027 58 L HA -0.255 4.084 4.340 -0.001 0.000 0.206 58 L C 2.382 179.185 176.870 -0.113 0.000 1.074 58 L CA 1.464 56.166 54.840 -0.231 0.000 0.745 58 L CB -0.434 41.349 42.059 -0.459 0.000 0.898 58 L HN 0.135 nan 8.230 nan 0.000 0.433 59 S N -0.232 115.394 115.700 -0.123 0.000 2.359 59 S HA -0.248 4.222 4.470 -0.001 0.000 0.224 59 S C 1.877 176.501 174.600 0.040 0.000 1.035 59 S CA 1.795 59.965 58.200 -0.050 0.000 1.018 59 S CB -0.241 62.882 63.200 -0.128 0.000 0.876 59 S HN 0.363 nan 8.310 nan 0.000 0.448 60 M N 0.362 119.925 119.600 -0.061 0.000 2.117 60 M HA -0.090 4.389 4.480 -0.001 0.000 0.262 60 M C 2.243 178.566 176.300 0.038 0.000 1.065 60 M CA 1.085 56.367 55.300 -0.029 0.000 1.114 60 M CB -0.510 31.952 32.600 -0.230 0.000 1.361 60 M HN 0.275 nan 8.290 nan 0.000 0.408 61 L N 0.798 122.037 121.223 0.026 0.000 2.042 61 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 61 L C 1.800 178.704 176.870 0.057 0.000 1.076 61 L CA 1.834 56.719 54.840 0.074 0.000 0.749 61 L CB -0.422 41.679 42.059 0.069 0.000 0.893 61 L HN 0.274 nan 8.230 nan 0.000 0.432 62 L N -0.507 120.754 121.223 0.063 0.000 2.627 62 L HA 0.226 4.565 4.340 -0.001 0.000 0.233 62 L C 1.368 178.272 176.870 0.056 0.000 1.144 62 L CA 0.540 55.431 54.840 0.085 0.000 0.892 62 L CB -0.675 41.474 42.059 0.150 0.000 1.039 62 L HN 0.605 nan 8.230 nan 0.000 0.442 63 G N -1.529 107.279 108.800 0.012 0.000 2.144 63 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.218 63 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.218 63 G C -0.138 174.556 174.900 -0.343 0.000 0.988 63 G CA -0.443 44.565 45.100 -0.153 0.000 0.659 63 G HN 0.243 nan 8.290 nan 0.000 0.522 64 Y N -0.772 119.504 120.300 -0.040 0.000 2.654 64 Y HA 0.535 5.084 4.550 -0.001 0.000 0.327 64 Y C 1.626 177.401 175.900 -0.208 0.000 1.122 64 Y CA 0.030 58.078 58.100 -0.087 0.000 1.227 64 Y CB 1.264 39.664 38.460 -0.100 0.000 1.370 64 Y HN 0.950 nan 8.280 nan 0.000 0.528 65 G N 0.491 109.128 108.800 -0.271 0.000 2.179 65 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.257 65 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.257 65 G C -0.866 173.653 174.900 -0.635 0.000 1.010 65 G CA 0.388 44.883 45.100 -1.007 0.000 0.736 65 G HN 0.480 nan 8.290 nan 0.000 0.513 66 L N 0.076 121.183 121.223 -0.194 0.000 2.386 66 L HA 0.930 5.269 4.340 -0.001 0.000 0.271 66 L C -0.218 176.701 176.870 0.081 0.000 0.993 66 L CA -0.089 54.650 54.840 -0.168 0.000 0.819 66 L CB 2.560 44.394 42.059 -0.376 0.000 1.294 66 L HN 0.207 nan 8.230 nan 0.000 0.414 67 T N 5.034 119.643 114.554 0.092 0.000 2.923 67 T HA 0.559 4.908 4.350 -0.001 0.000 0.311 67 T C -1.084 173.608 174.700 -0.014 0.000 1.183 67 T CA -0.680 61.470 62.100 0.083 0.000 1.020 67 T CB 0.910 69.863 68.868 0.141 0.000 1.165 67 T HN 0.512 nan 8.240 nan 0.000 0.482 68 M N 4.239 123.815 119.600 -0.040 0.000 2.077 68 M HA 0.395 4.875 4.480 -0.001 0.000 0.348 68 M C -0.600 175.665 176.300 -0.059 0.000 1.252 68 M CA -0.530 54.727 55.300 -0.072 0.000 1.096 68 M CB 0.467 33.018 32.600 -0.081 0.000 1.568 68 M HN 0.262 nan 8.290 nan 0.000 0.456 69 V N 7.312 127.191 119.914 -0.057 0.000 2.398 69 V HA 0.486 4.606 4.120 -0.001 0.000 0.286 69 V C -2.030 174.003 176.094 -0.100 0.000 1.026 69 V CA -1.406 60.893 62.300 -0.001 0.000 0.868 69 V CB 1.967 33.871 31.823 0.135 0.000 0.982 69 V HN 0.609 nan 8.190 nan 0.000 0.443 70 P HA 0.619 nan 4.420 nan 0.000 0.290 70 P C -1.224 176.072 177.300 -0.006 0.000 1.276 70 P CA -0.202 62.820 63.100 -0.130 0.000 0.808 70 P CB 1.192 32.856 31.700 -0.061 0.000 0.966 71 F N -2.045 117.815 119.950 -0.150 0.000 2.804 71 F HA 0.480 5.006 4.527 -0.001 0.000 0.320 71 F C 0.343 175.986 175.800 -0.262 0.000 1.135 71 F CA -0.210 57.665 58.000 -0.208 0.000 0.947 71 F CB -0.173 38.638 39.000 -0.315 0.000 1.260 71 F HN 0.580 nan 8.300 nan 0.000 0.447 72 G N 0.330 109.174 108.800 0.073 0.000 2.155 72 G HA2 0.258 4.218 3.960 -0.001 0.000 0.257 72 G HA3 0.258 4.218 3.960 -0.001 0.000 0.257 72 G C 1.624 176.541 174.900 0.027 0.000 0.983 72 G CA 1.277 46.455 45.100 0.130 0.000 0.676 72 G HN 3.021 nan 8.290 nan 0.000 0.528 73 G N -1.784 107.007 108.800 -0.016 0.000 2.179 73 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.260 73 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.260 73 G C 0.124 174.969 174.900 -0.092 0.000 0.977 73 G CA 1.234 46.316 45.100 -0.031 0.000 0.641 73 G HN 1.029 nan 8.290 nan 0.000 0.533 74 E N -0.744 119.343 120.200 -0.188 0.000 2.299 74 E HA 0.606 4.955 4.350 -0.001 0.000 0.260 74 E C -0.439 175.977 176.600 -0.307 0.000 0.944 74 E CA -0.975 55.286 56.400 -0.231 0.000 0.815 74 E CB 1.014 30.559 29.700 -0.259 0.000 1.252 74 E HN 0.100 nan 8.360 nan 0.000 0.418 75 Q N 1.238 120.889 119.800 -0.248 0.000 2.466 75 Q HA 0.267 4.606 4.340 -0.001 0.000 0.242 75 Q C -1.473 174.365 176.000 -0.271 0.000 1.046 75 Q CA -0.272 55.394 55.803 -0.229 0.000 0.841 75 Q CB -0.016 28.636 28.738 -0.142 0.000 1.193 75 Q HN 0.284 nan 8.270 nan 0.000 0.508 76 N N 4.258 122.716 118.700 -0.404 0.000 2.455 76 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 76 N C -2.530 172.867 175.510 -0.188 0.000 1.055 76 N CA -1.472 51.362 53.050 -0.359 0.000 0.961 76 N CB 0.958 39.054 38.487 -0.651 0.000 1.121 76 N HN 0.310 nan 8.380 nan 0.000 0.476 77 P HA 0.158 nan 4.420 nan 0.000 0.279 77 P C -0.885 176.347 177.300 -0.112 0.000 1.318 77 P CA 0.007 63.020 63.100 -0.146 0.000 0.819 77 P CB 0.487 32.095 31.700 -0.154 0.000 0.927 78 I N 5.112 125.635 120.570 -0.078 0.000 2.354 78 I HA 0.192 4.362 4.170 -0.001 0.000 0.286 78 I C 0.161 176.299 176.117 0.034 0.000 1.007 78 I CA -1.233 60.089 61.300 0.037 0.000 1.167 78 I CB 0.436 38.505 38.000 0.115 0.000 1.320 78 I HN 0.280 nan 8.210 nan 0.000 0.458 79 Y N 6.376 126.738 120.300 0.103 0.000 2.620 79 Y HA 0.023 4.573 4.550 -0.001 0.000 0.352 79 Y C 1.314 177.239 175.900 0.042 0.000 1.140 79 Y CA -0.165 57.927 58.100 -0.014 0.000 1.529 79 Y CB 0.244 38.639 38.460 -0.108 0.000 1.321 79 Y HN 0.634 nan 8.280 nan 0.000 0.501 80 W N 0.862 122.247 121.300 0.142 0.000 2.678 80 W HA 0.069 4.728 4.660 -0.001 0.000 0.256 80 W C 1.084 177.664 176.519 0.102 0.000 1.280 80 W CA 0.807 58.265 57.345 0.188 0.000 1.345 80 W CB -0.821 28.679 29.460 0.067 0.000 1.118 80 W HN 0.527 nan 8.180 nan 0.000 0.629 81 A N 2.056 124.527 122.820 -0.581 0.000 2.024 81 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 81 A C 2.179 179.472 177.584 -0.485 0.000 1.164 81 A CA 1.449 53.092 52.037 -0.658 0.000 0.643 81 A CB -0.767 17.839 19.000 -0.656 0.000 0.806 81 A HN 0.337 nan 8.150 nan 0.000 0.451 82 R N -1.771 118.367 120.500 -0.604 0.000 2.096 82 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 82 R C 1.633 177.062 176.300 -1.451 0.000 1.127 82 R CA 1.843 57.200 56.100 -1.239 0.000 0.968 82 R CB -0.414 28.939 30.300 -1.579 0.000 0.861 82 R HN 0.742 nan 8.270 nan 0.000 0.440 83 Y N -0.533 119.430 120.300 -0.562 0.000 2.475 83 Y HA 0.054 4.603 4.550 -0.001 0.000 0.289 83 Y C 2.284 178.114 175.900 -0.116 0.000 1.121 83 Y CA 0.564 58.534 58.100 -0.218 0.000 1.257 83 Y CB -0.035 38.433 38.460 0.013 0.000 1.026 83 Y HN 0.086 nan 8.280 nan 0.000 0.555 84 A N -0.301 122.541 122.820 0.036 0.000 2.016 84 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 84 A C 1.923 179.595 177.584 0.146 0.000 1.162 84 A CA 1.524 53.645 52.037 0.140 0.000 0.662 84 A CB -0.391 18.718 19.000 0.182 0.000 0.812 84 A HN 0.395 nan 8.150 nan 0.000 0.450 85 D N -0.738 119.609 120.400 -0.089 0.000 2.084 85 D HA -0.156 4.483 4.640 -0.001 0.000 0.199 85 D C 1.669 178.036 176.300 0.113 0.000 0.981 85 D CA 1.130 55.111 54.000 -0.032 0.000 0.841 85 D CB -0.345 40.270 40.800 -0.309 0.000 0.997 85 D HN 0.498 nan 8.370 nan 0.000 0.454 86 W N 0.915 122.157 121.300 -0.097 0.000 2.392 86 W HA -0.063 4.596 4.660 -0.001 0.000 0.279 86 W C 2.251 178.658 176.519 -0.185 0.000 1.225 86 W CA -0.058 57.179 57.345 -0.181 0.000 1.233 86 W CB -1.426 27.843 29.460 -0.318 0.000 1.122 86 W HN 0.128 nan 8.180 nan 0.000 0.561 87 L N -0.341 120.855 121.223 -0.045 0.000 2.127 87 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 87 L C 1.870 178.463 176.870 -0.461 0.000 1.089 87 L CA 2.030 56.666 54.840 -0.341 0.000 0.757 87 L CB -0.809 40.862 42.059 -0.647 0.000 0.899 87 L HN -0.175 nan 8.230 nan 0.000 0.434 88 F N -1.961 118.047 119.950 0.097 0.000 2.622 88 F HA 0.105 4.631 4.527 -0.001 0.000 0.288 88 F C 2.440 178.292 175.800 0.088 0.000 1.120 88 F CA 0.796 58.847 58.000 0.084 0.000 1.423 88 F CB -1.243 37.801 39.000 0.074 0.000 1.127 88 F HN 0.094 nan 8.300 nan 0.000 0.588 89 T N -2.625 112.083 114.554 0.257 0.000 2.896 89 T HA -0.118 4.232 4.350 -0.001 0.000 0.263 89 T C 2.044 176.809 174.700 0.108 0.000 1.050 89 T CA 1.549 63.761 62.100 0.187 0.000 1.140 89 T CB -1.084 67.908 68.868 0.206 0.000 0.877 89 T HN 0.311 nan 8.240 nan 0.000 0.457 90 T N 0.735 115.320 114.554 0.051 0.000 2.777 90 T HA 0.031 4.380 4.350 -0.001 0.000 0.266 90 T C -0.160 174.646 174.700 0.177 0.000 1.040 90 T CA 0.931 63.056 62.100 0.041 0.000 1.141 90 T CB -1.620 67.129 68.868 -0.197 0.000 0.868 90 T HN 0.357 nan 8.240 nan 0.000 0.444 91 P HA 0.080 nan 4.420 nan 0.000 0.219 91 P C 1.762 179.140 177.300 0.129 0.000 1.150 91 P CA 0.689 63.869 63.100 0.133 0.000 0.814 91 P CB -0.230 31.532 31.700 0.104 0.000 0.787 92 L N -0.994 120.305 121.223 0.127 0.000 2.093 92 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 92 L C 2.788 179.712 176.870 0.090 0.000 1.085 92 L CA 1.115 56.022 54.840 0.113 0.000 0.755 92 L CB -0.808 41.324 42.059 0.122 0.000 0.904 92 L HN -0.100 nan 8.230 nan 0.000 0.435 93 L N -1.152 120.104 121.223 0.055 0.000 2.093 93 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 93 L C 2.451 179.356 176.870 0.057 0.000 1.085 93 L CA 0.584 55.385 54.840 -0.066 0.000 0.755 93 L CB -0.363 41.612 42.059 -0.140 0.000 0.904 93 L HN 0.234 nan 8.230 nan 0.000 0.435 94 L N -0.581 120.701 121.223 0.100 0.000 2.083 94 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 94 L C 2.349 179.322 176.870 0.170 0.000 1.083 94 L CA 1.472 56.361 54.840 0.082 0.000 0.752 94 L CB -1.022 41.077 42.059 0.067 0.000 0.899 94 L HN 0.190 nan 8.230 nan 0.000 0.433 95 L N -0.479 120.836 121.223 0.153 0.000 2.017 95 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 95 L C 2.169 179.144 176.870 0.176 0.000 1.073 95 L CA 1.808 56.734 54.840 0.145 0.000 0.745 95 L CB -0.960 41.157 42.059 0.097 0.000 0.894 95 L HN 0.244 nan 8.230 nan 0.000 0.432 96 D N -0.436 120.099 120.400 0.226 0.000 2.116 96 D HA -0.214 4.425 4.640 -0.001 0.000 0.193 96 D C 2.317 178.875 176.300 0.431 0.000 0.998 96 D CA 1.756 55.973 54.000 0.362 0.000 0.836 96 D CB -0.156 40.940 40.800 0.493 0.000 0.951 96 D HN 0.388 nan 8.370 nan 0.000 0.449 97 L N 0.318 121.798 121.223 0.428 0.000 2.093 97 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 97 L C 2.508 179.616 176.870 0.397 0.000 1.085 97 L CA 1.013 56.132 54.840 0.465 0.000 0.755 97 L CB -0.314 42.049 42.059 0.506 0.000 0.904 97 L HN -0.027 nan 8.230 nan 0.000 0.435 98 A N -0.059 123.018 122.820 0.428 0.000 1.969 98 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 98 A C 2.206 179.765 177.584 -0.041 0.000 1.169 98 A CA 1.096 53.237 52.037 0.173 0.000 0.635 98 A CB -0.510 18.653 19.000 0.272 0.000 0.810 98 A HN 0.361 nan 8.150 nan 0.000 0.445 99 L N -1.186 120.074 121.223 0.061 0.000 2.217 99 L HA -0.105 4.234 4.340 -0.001 0.000 0.211 99 L C 2.418 179.371 176.870 0.139 0.000 1.107 99 L CA 0.449 55.294 54.840 0.010 0.000 0.783 99 L CB -0.398 41.558 42.059 -0.173 0.000 0.919 99 L HN 0.340 nan 8.230 nan 0.000 0.442 100 L N -0.097 121.257 121.223 0.217 0.000 2.093 100 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 100 L C 2.145 178.959 176.870 -0.094 0.000 1.085 100 L CA 1.605 56.523 54.840 0.130 0.000 0.755 100 L CB -0.158 41.955 42.059 0.090 0.000 0.904 100 L HN 0.205 nan 8.230 nan 0.000 0.435 101 V N -4.241 115.504 119.914 -0.281 0.000 3.621 101 V HA 0.272 4.391 4.120 -0.001 0.000 0.285 101 V C 0.618 176.510 176.094 -0.336 0.000 1.346 101 V CA 0.465 62.518 62.300 -0.413 0.000 1.104 101 V CB -0.576 30.797 31.823 -0.750 0.000 0.913 101 V HN 0.535 nan 8.190 nan 0.000 0.432 102 D N 0.497 120.750 120.400 -0.245 0.000 2.746 102 D HA -0.141 4.498 4.640 -0.001 0.000 0.236 102 D C 0.458 176.603 176.300 -0.258 0.000 1.129 102 D CA 0.786 54.671 54.000 -0.192 0.000 0.691 102 D CB -1.129 39.588 40.800 -0.137 0.000 1.077 102 D HN 1.181 nan 8.370 nan 0.000 0.432 103 A N 0.649 123.239 122.820 -0.384 0.000 2.492 103 A HA 0.315 4.634 4.320 -0.001 0.000 0.236 103 A C 0.593 178.062 177.584 -0.192 0.000 1.078 103 A CA 0.397 52.172 52.037 -0.436 0.000 0.773 103 A CB 0.398 19.008 19.000 -0.651 0.000 1.023 103 A HN 0.377 nan 8.150 nan 0.000 0.504 104 D N 0.173 120.499 120.400 -0.122 0.000 2.312 104 D HA 0.126 4.765 4.640 -0.001 0.000 0.248 104 D C 1.033 177.329 176.300 -0.006 0.000 1.086 104 D CA -0.179 53.791 54.000 -0.051 0.000 0.948 104 D CB 1.081 41.864 40.800 -0.028 0.000 1.162 104 D HN 0.719 nan 8.370 nan 0.000 0.446 105 Q N 1.235 121.036 119.800 0.002 0.000 2.152 105 Q HA -0.157 4.182 4.340 -0.001 0.000 0.206 105 Q C 1.883 177.911 176.000 0.045 0.000 0.985 105 Q CA 1.952 57.769 55.803 0.022 0.000 0.863 105 Q CB -0.288 28.459 28.738 0.015 0.000 0.904 105 Q HN 0.725 nan 8.270 nan 0.000 0.422 106 G N -0.822 108.005 108.800 0.044 0.000 2.422 106 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 106 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 106 G C 1.316 176.274 174.900 0.097 0.000 1.146 106 G CA 1.279 46.417 45.100 0.062 0.000 0.769 106 G HN 0.374 nan 8.290 nan 0.000 0.547 107 T N 1.309 115.929 114.554 0.109 0.000 2.737 107 T HA -0.012 4.337 4.350 -0.001 0.000 0.265 107 T C 2.396 177.218 174.700 0.203 0.000 1.038 107 T CA 0.927 63.134 62.100 0.178 0.000 1.144 107 T CB -0.126 68.868 68.868 0.210 0.000 0.866 107 T HN 0.254 nan 8.240 nan 0.000 0.434 108 I N 0.777 121.450 120.570 0.171 0.000 2.179 108 I HA -0.120 4.049 4.170 -0.001 0.000 0.242 108 I C 2.449 178.644 176.117 0.130 0.000 1.088 108 I CA 1.070 62.470 61.300 0.167 0.000 1.357 108 I CB -0.399 37.673 38.000 0.120 0.000 1.051 108 I HN 0.180 nan 8.210 nan 0.000 0.409 109 L N 0.740 122.026 121.223 0.105 0.000 2.012 109 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 109 L C 2.743 179.677 176.870 0.107 0.000 1.073 109 L CA 1.849 56.743 54.840 0.090 0.000 0.748 109 L CB -0.346 41.755 42.059 0.070 0.000 0.891 109 L HN 0.271 nan 8.230 nan 0.000 0.431 110 A N -0.533 122.366 122.820 0.133 0.000 1.969 110 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 110 A C 2.165 179.885 177.584 0.227 0.000 1.169 110 A CA 1.140 53.280 52.037 0.172 0.000 0.635 110 A CB -0.512 18.619 19.000 0.218 0.000 0.810 110 A HN 0.476 nan 8.150 nan 0.000 0.445 111 L N -0.643 120.691 121.223 0.186 0.000 2.056 111 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 111 L C 2.489 179.440 176.870 0.134 0.000 1.078 111 L CA 1.003 55.926 54.840 0.139 0.000 0.749 111 L CB -0.290 41.802 42.059 0.056 0.000 0.901 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 V N -0.360 119.627 119.914 0.120 0.000 2.453 112 V HA -0.149 3.970 4.120 -0.001 0.000 0.247 112 V C 2.553 178.701 176.094 0.091 0.000 1.048 112 V CA 1.777 64.139 62.300 0.103 0.000 1.049 112 V CB -1.063 30.815 31.823 0.093 0.000 0.672 112 V HN 0.557 nan 8.190 nan 0.000 0.457 113 G N -0.182 108.673 108.800 0.092 0.000 2.418 113 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 113 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 113 G C 1.774 176.716 174.900 0.071 0.000 1.158 113 G CA 0.997 46.138 45.100 0.068 0.000 0.771 113 G HN 0.585 nan 8.290 nan 0.000 0.545 114 A N 0.685 123.576 122.820 0.118 0.000 1.933 114 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 114 A C 2.107 179.763 177.584 0.121 0.000 1.175 114 A CA 2.049 54.169 52.037 0.138 0.000 0.628 114 A CB -0.523 18.680 19.000 0.337 0.000 0.814 114 A HN 0.367 nan 8.150 nan 0.000 0.444 115 D N -0.332 120.144 120.400 0.126 0.000 2.144 115 D HA -0.101 4.538 4.640 -0.001 0.000 0.199 115 D C 2.042 178.373 176.300 0.050 0.000 0.984 115 D CA 1.492 55.555 54.000 0.106 0.000 0.834 115 D CB -0.308 40.567 40.800 0.125 0.000 0.955 115 D HN 0.364 nan 8.370 nan 0.000 0.465 116 G N 0.985 109.809 108.800 0.041 0.000 2.418 116 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 116 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 116 G C 1.971 176.877 174.900 0.010 0.000 1.158 116 G CA 0.440 45.546 45.100 0.011 0.000 0.771 116 G HN 0.326 nan 8.290 nan 0.000 0.545 117 I N 0.332 120.915 120.570 0.022 0.000 2.179 117 I HA -0.184 3.985 4.170 -0.001 0.000 0.242 117 I C 2.783 178.914 176.117 0.023 0.000 1.088 117 I CA 1.322 62.635 61.300 0.022 0.000 1.357 117 I CB -0.208 37.803 38.000 0.019 0.000 1.051 117 I HN 0.232 nan 8.210 nan 0.000 0.409 118 M N 0.822 120.435 119.600 0.022 0.000 2.082 118 M HA -0.259 4.220 4.480 -0.001 0.000 0.258 118 M C 2.201 178.513 176.300 0.019 0.000 1.069 118 M CA 2.097 57.399 55.300 0.002 0.000 1.102 118 M CB -0.014 32.586 32.600 -0.001 0.000 1.336 118 M HN 0.103 nan 8.290 nan 0.000 0.404 119 I N 0.071 120.665 120.570 0.040 0.000 2.353 119 I HA -0.088 4.081 4.170 -0.001 0.000 0.248 119 I C 2.647 178.818 176.117 0.091 0.000 1.119 119 I CA 1.398 62.776 61.300 0.129 0.000 1.417 119 I CB -2.267 35.798 38.000 0.107 0.000 1.078 119 I HN 0.433 nan 8.210 nan 0.000 0.421 120 G N 1.456 110.262 108.800 0.010 0.000 2.453 120 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.215 120 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.215 120 G C 1.715 176.546 174.900 -0.116 0.000 1.201 120 G CA 1.770 46.834 45.100 -0.059 0.000 0.784 120 G HN 0.451 nan 8.290 nan 0.000 0.545 121 T N -0.829 113.703 114.554 -0.036 0.000 2.881 121 T HA 0.069 4.419 4.350 -0.001 0.000 0.270 121 T C 2.405 177.097 174.700 -0.012 0.000 1.068 121 T CA 1.578 63.687 62.100 0.016 0.000 1.131 121 T CB -0.594 68.451 68.868 0.296 0.000 0.871 121 T HN 0.285 nan 8.240 nan 0.000 0.479 122 G N 1.662 110.466 108.800 0.007 0.000 2.459 122 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.217 122 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.217 122 G C 1.425 176.295 174.900 -0.050 0.000 1.183 122 G CA 0.998 46.139 45.100 0.069 0.000 0.776 122 G HN 0.471 nan 8.290 nan 0.000 0.552 123 L N 0.698 121.704 121.223 -0.361 0.000 2.027 123 L HA 0.032 4.371 4.340 -0.001 0.000 0.206 123 L C 2.970 179.595 176.870 -0.410 0.000 1.074 123 L CA 1.314 55.718 54.840 -0.725 0.000 0.745 123 L CB -0.563 41.143 42.059 -0.589 0.000 0.898 123 L HN 0.083 nan 8.230 nan 0.000 0.433 124 V N 0.162 119.820 119.914 -0.426 0.000 2.324 124 V HA -0.278 3.842 4.120 -0.001 0.000 0.250 124 V C 2.574 178.374 176.094 -0.489 0.000 1.060 124 V CA 1.949 63.884 62.300 -0.608 0.000 1.042 124 V CB -1.582 29.552 31.823 -1.149 0.000 0.650 124 V HN 0.652 nan 8.190 nan 0.000 0.450 125 G N -0.782 107.877 108.800 -0.234 0.000 2.408 125 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.217 125 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.217 125 G C 1.682 176.742 174.900 0.267 0.000 1.150 125 G CA 0.849 46.057 45.100 0.180 0.000 0.776 125 G HN 0.627 nan 8.290 nan 0.000 0.542 126 A N 0.072 123.046 122.820 0.257 0.000 2.067 126 A HA 0.269 4.588 4.320 -0.001 0.000 0.219 126 A C 2.223 179.819 177.584 0.021 0.000 1.158 126 A CA 0.799 52.948 52.037 0.188 0.000 0.661 126 A CB -0.163 18.939 19.000 0.170 0.000 0.801 126 A HN 0.373 nan 8.150 nan 0.000 0.452 127 L N -1.087 120.099 121.223 -0.061 0.000 2.556 127 L HA 0.066 4.405 4.340 -0.001 0.000 0.226 127 L C 0.504 177.349 176.870 -0.043 0.000 1.089 127 L CA -0.102 54.696 54.840 -0.071 0.000 0.864 127 L CB -0.372 41.594 42.059 -0.156 0.000 1.067 127 L HN 0.080 nan 8.230 nan 0.000 0.477 128 T N 1.109 115.635 114.554 -0.047 0.000 2.933 128 T HA -0.037 4.313 4.350 -0.001 0.000 0.306 128 T C 1.179 175.900 174.700 0.035 0.000 1.045 128 T CA 0.493 62.610 62.100 0.028 0.000 1.143 128 T CB 0.843 69.802 68.868 0.151 0.000 1.003 128 T HN 0.231 nan 8.240 nan 0.000 0.540 129 K N 1.418 121.876 120.400 0.096 0.000 2.356 129 K HA 0.133 4.453 4.320 -0.001 0.000 0.195 129 K C 0.244 176.925 176.600 0.134 0.000 1.037 129 K CA 0.193 56.557 56.287 0.129 0.000 1.014 129 K CB 0.537 33.103 32.500 0.110 0.000 0.815 129 K HN 0.314 nan 8.250 nan 0.000 0.507 130 V N 2.701 122.702 119.914 0.145 0.000 2.368 130 V HA -0.028 4.091 4.120 -0.001 0.000 0.266 130 V C 0.851 177.005 176.094 0.100 0.000 1.045 130 V CA -0.334 62.031 62.300 0.109 0.000 0.899 130 V CB 0.364 32.233 31.823 0.077 0.000 1.006 130 V HN 0.179 nan 8.190 nan 0.000 0.470 131 Y N 4.790 125.076 120.300 -0.024 0.000 2.040 131 Y HA -0.329 4.220 4.550 -0.001 0.000 0.275 131 Y C 2.746 178.655 175.900 0.015 0.000 1.171 131 Y CA 2.306 60.368 58.100 -0.063 0.000 1.123 131 Y CB -0.622 37.900 38.460 0.103 0.000 0.963 131 Y HN 0.757 nan 8.280 nan 0.000 0.493 132 S N -0.885 114.942 115.700 0.211 0.000 2.383 132 S HA -0.251 4.218 4.470 -0.001 0.000 0.229 132 S C 1.892 176.660 174.600 0.280 0.000 1.030 132 S CA 1.573 59.889 58.200 0.193 0.000 1.002 132 S CB -1.234 61.935 63.200 -0.051 0.000 0.829 132 S HN 0.442 nan 8.310 nan 0.000 0.467 133 Y N 2.228 122.648 120.300 0.200 0.000 2.439 133 Y HA 0.217 4.766 4.550 -0.001 0.000 0.292 133 Y C 2.560 178.593 175.900 0.222 0.000 1.130 133 Y CA -0.188 58.006 58.100 0.157 0.000 1.254 133 Y CB -0.661 37.893 38.460 0.156 0.000 1.000 133 Y HN 0.261 nan 8.280 nan 0.000 0.554 134 R N -1.003 119.672 120.500 0.292 0.000 2.105 134 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 134 R C 1.669 178.086 176.300 0.195 0.000 1.135 134 R CA 1.660 57.864 56.100 0.173 0.000 0.967 134 R CB -0.551 29.612 30.300 -0.229 0.000 0.861 134 R HN 0.261 nan 8.270 nan 0.000 0.442 135 F N -0.452 119.728 119.950 0.383 0.000 2.456 135 F HA -0.057 4.469 4.527 -0.001 0.000 0.298 135 F C 2.187 178.192 175.800 0.342 0.000 1.104 135 F CA 0.418 58.635 58.000 0.361 0.000 1.435 135 F CB -0.283 38.831 39.000 0.190 0.000 1.078 135 F HN -0.228 nan 8.300 nan 0.000 0.546 136 V N -1.301 118.819 119.914 0.343 0.000 2.307 136 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 136 V C 2.028 178.106 176.094 -0.027 0.000 1.045 136 V CA 1.610 63.962 62.300 0.087 0.000 1.024 136 V CB -0.798 30.958 31.823 -0.111 0.000 0.651 136 V HN 0.392 nan 8.190 nan 0.000 0.449 137 W N -1.067 120.310 121.300 0.129 0.000 2.358 137 W HA -0.185 4.474 4.660 -0.001 0.000 0.303 137 W C 2.459 178.961 176.519 -0.028 0.000 1.208 137 W CA 1.193 58.559 57.345 0.035 0.000 1.274 137 W CB -0.550 28.933 29.460 0.037 0.000 1.138 137 W HN 0.383 nan 8.180 nan 0.000 0.515 138 W N 1.304 122.602 121.300 -0.003 0.000 2.335 138 W HA -0.269 4.390 4.660 -0.001 0.000 0.311 138 W C 2.353 178.791 176.519 -0.135 0.000 1.213 138 W CA 3.058 60.205 57.345 -0.330 0.000 1.274 138 W CB -0.824 28.339 29.460 -0.494 0.000 1.148 138 W HN -0.130 nan 8.180 nan 0.000 0.498 139 A N 0.581 123.389 122.820 -0.019 0.000 1.908 139 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 139 A C 2.069 179.475 177.584 -0.295 0.000 1.181 139 A CA 2.261 54.141 52.037 -0.263 0.000 0.627 139 A CB -1.081 17.964 19.000 0.076 0.000 0.818 139 A HN 0.440 nan 8.150 nan 0.000 0.445 140 I N -0.883 119.592 120.570 -0.159 0.000 2.252 140 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 140 I C 2.826 178.862 176.117 -0.135 0.000 1.102 140 I CA 1.443 62.671 61.300 -0.121 0.000 1.385 140 I CB -0.358 37.607 38.000 -0.058 0.000 1.064 140 I HN 0.426 nan 8.210 nan 0.000 0.414 141 S N 0.353 115.959 115.700 -0.157 0.000 2.370 141 S HA -0.208 4.262 4.470 -0.001 0.000 0.226 141 S C 2.070 176.514 174.600 -0.259 0.000 1.033 141 S CA 2.380 60.475 58.200 -0.175 0.000 1.011 141 S CB -0.357 62.718 63.200 -0.209 0.000 0.852 141 S HN 0.438 nan 8.310 nan 0.000 0.457 142 T N 1.933 116.200 114.554 -0.478 0.000 2.777 142 T HA 0.061 4.410 4.350 -0.001 0.000 0.266 142 T C 2.097 176.658 174.700 -0.232 0.000 1.040 142 T CA 1.255 63.083 62.100 -0.454 0.000 1.141 142 T CB -0.719 67.647 68.868 -0.836 0.000 0.868 142 T HN 0.533 nan 8.240 nan 0.000 0.444 143 A N 1.439 124.133 122.820 -0.210 0.000 1.972 143 A HA 0.136 4.455 4.320 -0.001 0.000 0.219 143 A C 2.612 180.182 177.584 -0.024 0.000 1.169 143 A CA 1.780 53.755 52.037 -0.103 0.000 0.635 143 A CB -0.992 17.944 19.000 -0.106 0.000 0.810 143 A HN 0.510 nan 8.150 nan 0.000 0.446 144 A N -0.778 122.024 122.820 -0.030 0.000 1.930 144 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 144 A C 2.239 179.897 177.584 0.123 0.000 1.175 144 A CA 1.734 53.800 52.037 0.047 0.000 0.627 144 A CB -0.482 18.529 19.000 0.018 0.000 0.815 144 A HN 0.585 nan 8.150 nan 0.000 0.443 145 M N -0.529 119.108 119.600 0.062 0.000 2.175 145 M HA -0.032 4.447 4.480 -0.001 0.000 0.264 145 M C 1.755 178.128 176.300 0.120 0.000 1.063 145 M CA 1.418 56.788 55.300 0.116 0.000 1.119 145 M CB -0.268 32.377 32.600 0.075 0.000 1.377 145 M HN 0.420 nan 8.290 nan 0.000 0.415 146 L N -0.778 120.496 121.223 0.086 0.000 2.141 146 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 146 L C 2.532 179.491 176.870 0.149 0.000 1.094 146 L CA 1.091 55.990 54.840 0.097 0.000 0.763 146 L CB -1.003 41.093 42.059 0.063 0.000 0.908 146 L HN 0.344 nan 8.230 nan 0.000 0.437 147 Y N 1.042 121.368 120.300 0.043 0.000 2.145 147 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 147 Y C 2.355 178.316 175.900 0.102 0.000 1.145 147 Y CA 1.439 59.569 58.100 0.051 0.000 1.148 147 Y CB -0.302 38.160 38.460 0.003 0.000 0.981 147 Y HN -0.015 nan 8.280 nan 0.000 0.507 148 I N -0.060 120.462 120.570 -0.080 0.000 2.163 148 I HA -0.363 3.806 4.170 -0.001 0.000 0.243 148 I C 2.411 178.394 176.117 -0.223 0.000 1.085 148 I CA 1.595 62.771 61.300 -0.206 0.000 1.347 148 I CB -0.474 37.525 38.000 -0.001 0.000 1.044 148 I HN 0.281 nan 8.210 nan 0.000 0.408 149 L N -0.879 120.289 121.223 -0.092 0.000 2.083 149 L HA -0.249 4.090 4.340 -0.001 0.000 0.209 149 L C 2.642 179.523 176.870 0.018 0.000 1.083 149 L CA 1.400 56.192 54.840 -0.080 0.000 0.752 149 L CB -0.768 41.280 42.059 -0.018 0.000 0.899 149 L HN 0.273 nan 8.230 nan 0.000 0.433 150 Y N 0.421 120.707 120.300 -0.023 0.000 2.114 150 Y HA -0.252 4.298 4.550 -0.001 0.000 0.284 150 Y C 2.485 178.461 175.900 0.126 0.000 1.143 150 Y CA 1.722 59.903 58.100 0.135 0.000 1.135 150 Y CB -0.218 38.279 38.460 0.061 0.000 0.980 150 Y HN -0.192 nan 8.280 nan 0.000 0.499 151 V N -0.066 119.868 119.914 0.034 0.000 2.287 151 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 151 V C 2.346 178.383 176.094 -0.094 0.000 1.053 151 V CA 1.877 64.139 62.300 -0.063 0.000 1.027 151 V CB -0.861 30.767 31.823 -0.323 0.000 0.646 151 V HN 0.372 nan 8.190 nan 0.000 0.447 152 L N -1.319 119.757 121.223 -0.245 0.000 2.079 152 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 152 L C 2.064 178.969 176.870 0.058 0.000 1.081 152 L CA 2.004 56.719 54.840 -0.208 0.000 0.752 152 L CB -0.914 40.981 42.059 -0.274 0.000 0.896 152 L HN 0.370 nan 8.230 nan 0.000 0.433 153 F N -2.147 117.710 119.950 -0.155 0.000 2.219 153 F HA -0.127 4.400 4.527 -0.001 0.000 0.294 153 F C 2.006 177.571 175.800 -0.393 0.000 1.086 153 F CA 1.041 58.876 58.000 -0.276 0.000 1.330 153 F CB 0.019 38.797 39.000 -0.370 0.000 1.047 153 F HN -0.026 nan 8.300 nan 0.000 0.495 154 F N -0.475 119.371 119.950 -0.173 0.000 2.274 154 F HA 0.222 4.748 4.527 -0.001 0.000 0.288 154 F C 2.420 178.172 175.800 -0.080 0.000 1.069 154 F CA 0.970 58.833 58.000 -0.228 0.000 1.343 154 F CB -1.198 37.538 39.000 -0.440 0.000 1.089 154 F HN -0.067 nan 8.300 nan 0.000 0.517 155 G N 0.149 109.064 108.800 0.192 0.000 2.679 155 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.214 155 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.214 155 G C 1.460 176.502 174.900 0.237 0.000 1.315 155 G CA 0.598 45.835 45.100 0.228 0.000 0.836 155 G HN 0.095 nan 8.290 nan 0.000 0.580 156 F N 1.605 121.544 119.950 -0.018 0.000 2.048 156 F HA -0.205 4.321 4.527 -0.001 0.000 0.296 156 F C 3.219 178.936 175.800 -0.138 0.000 1.109 156 F CA 1.862 59.796 58.000 -0.111 0.000 1.214 156 F CB -1.284 37.700 39.000 -0.026 0.000 0.963 156 F HN 0.101 nan 8.300 nan 0.000 0.491 157 T N -1.245 113.508 114.554 0.332 0.000 2.737 157 T HA -0.262 4.087 4.350 -0.001 0.000 0.269 157 T C 2.300 177.011 174.700 0.019 0.000 1.040 157 T CA 1.663 63.935 62.100 0.288 0.000 1.142 157 T CB -0.633 68.207 68.868 -0.047 0.000 0.861 157 T HN 0.298 nan 8.240 nan 0.000 0.456 158 S N 0.315 116.001 115.700 -0.024 0.000 2.368 158 S HA -0.061 4.408 4.470 -0.001 0.000 0.224 158 S C 2.046 176.604 174.600 -0.071 0.000 1.029 158 S CA 1.258 59.432 58.200 -0.043 0.000 0.988 158 S CB -0.182 63.012 63.200 -0.009 0.000 0.838 158 S HN 0.439 nan 8.310 nan 0.000 0.462 159 K N 0.301 120.630 120.400 -0.118 0.000 2.288 159 K HA 0.167 4.486 4.320 -0.001 0.000 0.201 159 K C 1.797 178.274 176.600 -0.205 0.000 1.048 159 K CA 0.761 56.943 56.287 -0.175 0.000 0.956 159 K CB -0.242 32.102 32.500 -0.260 0.000 0.746 159 K HN 0.397 nan 8.250 nan 0.000 0.461 160 A N 0.828 123.507 122.820 -0.236 0.000 2.239 160 A HA -0.063 4.256 4.320 -0.001 0.000 0.209 160 A C 1.165 178.693 177.584 -0.093 0.000 1.171 160 A CA 0.911 52.819 52.037 -0.214 0.000 0.768 160 A CB -0.076 18.789 19.000 -0.225 0.000 0.790 160 A HN 0.192 nan 8.150 nan 0.000 0.478 161 E N 0.091 120.245 120.200 -0.077 0.000 2.489 161 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 161 E C 1.425 177.993 176.600 -0.052 0.000 1.057 161 E CA 0.904 57.273 56.400 -0.052 0.000 0.866 161 E CB -0.090 29.583 29.700 -0.046 0.000 0.916 161 E HN 0.714 nan 8.360 nan 0.000 0.500 162 S N -0.871 114.789 115.700 -0.068 0.000 2.557 162 S HA 0.223 4.693 4.470 -0.001 0.000 0.223 162 S C 0.882 175.449 174.600 -0.057 0.000 0.969 162 S CA -0.364 57.801 58.200 -0.059 0.000 0.927 162 S CB 0.215 63.374 63.200 -0.067 0.000 0.806 162 S HN -0.092 nan 8.310 nan 0.000 0.489 163 M N 1.579 121.143 119.600 -0.059 0.000 2.792 163 M HA 0.560 5.039 4.480 -0.001 0.000 0.294 163 M C 0.355 176.635 176.300 -0.034 0.000 1.215 163 M CA -0.578 54.692 55.300 -0.050 0.000 0.883 163 M CB 0.517 33.079 32.600 -0.063 0.000 1.620 163 M HN 0.037 nan 8.290 nan 0.000 0.511 164 R N 1.557 122.042 120.500 -0.026 0.000 2.615 164 R HA 0.239 4.578 4.340 -0.001 0.000 0.270 164 R C -1.524 174.765 176.300 -0.019 0.000 1.081 164 R CA -1.444 54.644 56.100 -0.020 0.000 1.154 164 R CB -0.124 30.166 30.300 -0.017 0.000 1.063 164 R HN 0.384 nan 8.270 nan 0.000 0.519 165 P HA -0.233 nan 4.420 nan 0.000 0.216 165 P C 0.945 178.236 177.300 -0.016 0.000 1.153 165 P CA 1.381 64.471 63.100 -0.017 0.000 0.858 165 P CB 0.366 32.055 31.700 -0.018 0.000 0.789 166 E N 0.665 120.853 120.200 -0.019 0.000 2.085 166 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 166 E C 1.878 178.466 176.600 -0.021 0.000 0.994 166 E CA 1.497 57.885 56.400 -0.021 0.000 0.801 166 E CB -1.357 28.330 29.700 -0.022 0.000 0.743 166 E HN 0.061 nan 8.360 nan 0.000 0.453 167 V N 0.689 120.592 119.914 -0.018 0.000 2.488 167 V HA -0.062 4.057 4.120 -0.001 0.000 0.246 167 V C 2.417 178.521 176.094 0.017 0.000 1.046 167 V CA 1.513 63.802 62.300 -0.018 0.000 1.053 167 V CB -0.822 30.985 31.823 -0.027 0.000 0.679 167 V HN 0.443 nan 8.190 nan 0.000 0.458 168 A N 0.912 123.743 122.820 0.019 0.000 1.930 168 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 168 A C 2.490 180.120 177.584 0.077 0.000 1.175 168 A CA 1.997 54.073 52.037 0.066 0.000 0.627 168 A CB -0.609 18.406 19.000 0.025 0.000 0.815 168 A HN 0.659 nan 8.150 nan 0.000 0.443 169 S N -1.373 114.338 115.700 0.017 0.000 2.453 169 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 169 S C 1.671 176.251 174.600 -0.032 0.000 1.005 169 S CA 1.555 59.746 58.200 -0.015 0.000 0.949 169 S CB -0.734 62.451 63.200 -0.026 0.000 0.774 169 S HN 0.435 nan 8.310 nan 0.000 0.510 170 T N 1.639 116.181 114.554 -0.020 0.000 2.942 170 T HA 0.142 4.491 4.350 -0.001 0.000 0.265 170 T C 1.186 175.857 174.700 -0.048 0.000 1.062 170 T CA 0.921 62.985 62.100 -0.060 0.000 1.139 170 T CB -0.420 68.398 68.868 -0.083 0.000 0.883 170 T HN 0.486 nan 8.240 nan 0.000 0.468 171 F N 3.498 123.381 119.950 -0.112 0.000 2.146 171 F HA -0.025 4.501 4.527 -0.002 0.000 0.298 171 F C 2.220 177.974 175.800 -0.076 0.000 1.096 171 F CA 1.113 59.061 58.000 -0.087 0.000 1.275 171 F CB -0.389 38.580 39.000 -0.052 0.000 1.008 171 F HN 0.073 nan 8.300 nan 0.000 0.480 172 K N 0.168 120.370 120.400 -0.331 0.000 2.044 172 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 172 K C 1.827 178.233 176.600 -0.323 0.000 1.049 172 K CA 2.263 58.317 56.287 -0.390 0.000 0.927 172 K CB -1.378 31.014 32.500 -0.179 0.000 0.713 172 K HN 0.272 nan 8.250 nan 0.000 0.443 173 V N 2.213 121.995 119.914 -0.219 0.000 2.261 173 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 173 V C 2.561 178.543 176.094 -0.187 0.000 1.047 173 V CA 1.708 63.909 62.300 -0.165 0.000 1.015 173 V CB -0.526 31.220 31.823 -0.129 0.000 0.642 173 V HN 0.299 nan 8.190 nan 0.000 0.446 174 L N -0.342 120.733 121.223 -0.246 0.000 2.083 174 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 174 L C 2.764 179.528 176.870 -0.177 0.000 1.083 174 L CA 1.739 56.432 54.840 -0.245 0.000 0.752 174 L CB -0.631 41.210 42.059 -0.364 0.000 0.899 174 L HN 0.295 nan 8.230 nan 0.000 0.433 175 R N 0.717 120.979 120.500 -0.397 0.000 2.075 175 R HA -0.151 4.189 4.340 -0.001 0.000 0.232 175 R C 1.883 178.046 176.300 -0.229 0.000 1.126 175 R CA 1.824 57.666 56.100 -0.430 0.000 0.963 175 R CB -0.241 29.537 30.300 -0.871 0.000 0.858 175 R HN 0.508 nan 8.270 nan 0.000 0.435 176 N N -0.378 118.208 118.700 -0.191 0.000 2.142 176 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 176 N C 1.815 177.300 175.510 -0.042 0.000 1.023 176 N CA 1.207 54.202 53.050 -0.092 0.000 0.852 176 N CB 0.058 38.498 38.487 -0.080 0.000 0.998 176 N HN -0.002 nan 8.380 nan 0.000 0.424 177 V N 1.162 121.063 119.914 -0.021 0.000 2.343 177 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 177 V C 2.168 178.326 176.094 0.107 0.000 1.051 177 V CA 1.755 64.090 62.300 0.058 0.000 1.036 177 V CB -0.766 31.113 31.823 0.094 0.000 0.654 177 V HN 0.406 nan 8.190 nan 0.000 0.451 178 T N -0.262 114.322 114.554 0.049 0.000 2.777 178 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 178 T C 1.941 176.574 174.700 -0.111 0.000 1.040 178 T CA 1.542 63.596 62.100 -0.078 0.000 1.141 178 T CB -0.200 68.466 68.868 -0.337 0.000 0.868 178 T HN 0.286 nan 8.240 nan 0.000 0.444 179 V N 1.201 121.057 119.914 -0.096 0.000 2.427 179 V HA -0.121 3.998 4.120 -0.001 0.000 0.248 179 V C 2.603 178.727 176.094 0.049 0.000 1.051 179 V CA 1.214 63.485 62.300 -0.048 0.000 1.048 179 V CB -0.531 31.244 31.823 -0.081 0.000 0.666 179 V HN 0.321 nan 8.190 nan 0.000 0.456 180 V N -0.446 119.505 119.914 0.061 0.000 2.323 180 V HA -0.175 3.944 4.120 -0.001 0.000 0.244 180 V C 2.242 178.426 176.094 0.150 0.000 1.041 180 V CA 1.662 64.010 62.300 0.080 0.000 1.025 180 V CB -0.434 31.421 31.823 0.053 0.000 0.656 180 V HN 0.404 nan 8.190 nan 0.000 0.451 181 L N -1.694 119.666 121.223 0.227 0.000 2.027 181 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 181 L C 2.517 179.676 176.870 0.482 0.000 1.074 181 L CA 1.846 56.872 54.840 0.311 0.000 0.745 181 L CB -0.613 41.685 42.059 0.399 0.000 0.898 181 L HN 0.390 nan 8.230 nan 0.000 0.433 182 W N 0.432 121.850 121.300 0.197 0.000 2.358 182 W HA -0.143 4.517 4.660 -0.001 0.000 0.303 182 W C 2.944 179.573 176.519 0.183 0.000 1.208 182 W CA 1.151 58.610 57.345 0.190 0.000 1.274 182 W CB -1.098 28.372 29.460 0.017 0.000 1.138 182 W HN 0.035 nan 8.180 nan 0.000 0.515 183 S N 0.373 116.274 115.700 0.335 0.000 2.365 183 S HA -0.245 4.224 4.470 -0.001 0.000 0.225 183 S C 2.071 176.792 174.600 0.202 0.000 1.039 183 S CA 1.842 60.169 58.200 0.210 0.000 1.033 183 S CB -1.115 62.165 63.200 0.133 0.000 0.887 183 S HN 0.264 nan 8.310 nan 0.000 0.447 184 A N 0.529 123.449 122.820 0.167 0.000 1.948 184 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 184 A C 1.879 179.513 177.584 0.084 0.000 1.177 184 A CA 1.722 53.803 52.037 0.073 0.000 0.636 184 A CB -1.071 17.910 19.000 -0.032 0.000 0.815 184 A HN 0.574 nan 8.150 nan 0.000 0.449 185 Y N -0.147 120.214 120.300 0.102 0.000 2.165 185 Y HA -0.180 4.370 4.550 -0.001 0.000 0.286 185 Y C 2.920 178.991 175.900 0.285 0.000 1.155 185 Y CA 1.229 59.426 58.100 0.162 0.000 1.164 185 Y CB -0.520 37.893 38.460 -0.078 0.000 0.978 185 Y HN 0.349 nan 8.280 nan 0.000 0.513 186 A N -0.464 122.592 122.820 0.394 0.000 1.908 186 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 186 A C 2.368 180.323 177.584 0.619 0.000 1.181 186 A CA 2.082 54.407 52.037 0.479 0.000 0.627 186 A CB -1.191 17.983 19.000 0.291 0.000 0.818 186 A HN 0.257 nan 8.150 nan 0.000 0.445 187 V N -0.376 119.773 119.914 0.392 0.000 2.358 187 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 187 V C 2.566 178.795 176.094 0.225 0.000 1.047 187 V CA 1.815 64.287 62.300 0.287 0.000 1.035 187 V CB -0.824 31.097 31.823 0.164 0.000 0.658 187 V HN 0.370 nan 8.190 nan 0.000 0.452 188 V N -1.018 118.991 119.914 0.157 0.000 2.287 188 V HA -0.326 3.794 4.120 -0.001 0.000 0.248 188 V C 2.030 178.234 176.094 0.182 0.000 1.053 188 V CA 2.535 64.831 62.300 -0.007 0.000 1.027 188 V CB -0.824 30.776 31.823 -0.371 0.000 0.646 188 V HN 0.757 nan 8.190 nan 0.000 0.447 189 W N 0.094 121.548 121.300 0.256 0.000 2.335 189 W HA -0.254 4.405 4.660 -0.001 0.000 0.311 189 W C 2.294 178.919 176.519 0.177 0.000 1.213 189 W CA 1.781 59.349 57.345 0.372 0.000 1.274 189 W CB -0.245 29.560 29.460 0.574 0.000 1.148 189 W HN 0.176 nan 8.180 nan 0.000 0.498 190 L N 1.350 122.926 121.223 0.589 0.000 2.012 190 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 190 L C 2.265 179.232 176.870 0.162 0.000 1.073 190 L CA 2.404 57.386 54.840 0.237 0.000 0.748 190 L CB -0.938 41.075 42.059 -0.076 0.000 0.891 190 L HN 0.317 nan 8.230 nan 0.000 0.431 191 I N -3.767 116.874 120.570 0.117 0.000 3.793 191 I HA 0.346 4.515 4.170 -0.001 0.000 0.315 191 I C 1.184 177.329 176.117 0.047 0.000 1.275 191 I CA 0.221 61.561 61.300 0.067 0.000 1.214 191 I CB -0.753 37.268 38.000 0.035 0.000 1.018 191 I HN 0.119 nan 8.210 nan 0.000 0.439 192 G N 0.807 109.630 108.800 0.038 0.000 2.773 192 G HA2 0.218 4.177 3.960 -0.001 0.000 0.186 192 G HA3 0.218 4.177 3.960 -0.001 0.000 0.186 192 G C 0.564 175.462 174.900 -0.003 0.000 1.411 192 G CA 0.187 45.289 45.100 0.003 0.000 1.054 192 G HN 0.153 nan 8.290 nan 0.000 0.579 193 S N -0.071 115.626 115.700 -0.005 0.000 2.383 193 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 193 S C 2.210 176.770 174.600 -0.068 0.000 1.026 193 S CA 1.667 59.868 58.200 0.002 0.000 0.981 193 S CB -0.190 63.040 63.200 0.049 0.000 0.818 193 S HN 0.550 nan 8.310 nan 0.000 0.472 194 E N 0.926 120.924 120.200 -0.336 0.000 2.152 194 E HA 0.108 4.458 4.350 -0.001 0.000 0.192 194 E C 1.574 177.637 176.600 -0.896 0.000 0.983 194 E CA 0.880 56.813 56.400 -0.777 0.000 0.818 194 E CB -0.390 28.232 29.700 -1.798 0.000 0.758 194 E HN 0.473 nan 8.360 nan 0.000 0.467 195 G N -0.259 108.209 108.800 -0.554 0.000 3.434 195 G HA2 0.338 4.297 3.960 -0.001 0.000 0.192 195 G HA3 0.338 4.297 3.960 -0.001 0.000 0.192 195 G C 1.149 176.234 174.900 0.308 0.000 1.704 195 G CA 0.050 45.087 45.100 -0.106 0.000 0.936 195 G HN 0.210 nan 8.290 nan 0.000 0.623 196 A N -0.930 122.101 122.820 0.351 0.000 2.076 196 A HA 0.310 4.629 4.320 -0.001 0.000 0.220 196 A C 2.112 179.842 177.584 0.244 0.000 1.160 196 A CA 2.001 54.221 52.037 0.305 0.000 0.653 196 A CB -1.052 18.032 19.000 0.140 0.000 0.801 196 A HN 2.300 nan 8.150 nan 0.000 0.455 197 G N -1.308 107.593 108.800 0.169 0.000 2.221 197 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.265 197 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.265 197 G C 0.625 175.572 174.900 0.079 0.000 1.041 197 G CA 0.607 45.776 45.100 0.114 0.000 0.807 197 G HN 0.512 nan 8.290 nan 0.000 0.502 198 I N -0.865 119.744 120.570 0.065 0.000 2.339 198 I HA 0.028 4.197 4.170 -0.001 0.000 0.245 198 I C 1.329 177.460 176.117 0.023 0.000 1.096 198 I CA 0.657 61.981 61.300 0.040 0.000 1.408 198 I CB -0.063 37.955 38.000 0.029 0.000 1.092 198 I HN 0.079 nan 8.210 nan 0.000 0.423 199 V N 4.018 123.941 119.914 0.015 0.000 2.432 199 V HA 0.195 4.314 4.120 -0.001 0.000 0.275 199 V C -1.934 174.165 176.094 0.009 0.000 1.043 199 V CA -1.571 60.727 62.300 -0.002 0.000 0.925 199 V CB 0.499 32.304 31.823 -0.030 0.000 0.985 199 V HN 0.109 nan 8.190 nan 0.000 0.466 200 P HA 0.024 nan 4.420 nan 0.000 0.269 200 P C 0.785 178.114 177.300 0.049 0.000 1.215 200 P CA -0.350 62.770 63.100 0.033 0.000 0.780 200 P CB 1.148 32.870 31.700 0.037 0.000 0.898 201 L N 3.054 124.323 121.223 0.076 0.000 2.013 201 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 201 L C 2.286 179.246 176.870 0.151 0.000 1.073 201 L CA 2.266 57.182 54.840 0.126 0.000 0.753 201 L CB -1.566 40.584 42.059 0.152 0.000 0.890 201 L HN 0.508 nan 8.230 nan 0.000 0.432 202 N N -0.041 118.751 118.700 0.154 0.000 2.104 202 N HA -0.267 4.472 4.740 -0.001 0.000 0.190 202 N C 1.966 177.580 175.510 0.174 0.000 1.024 202 N CA 2.440 55.623 53.050 0.222 0.000 0.853 202 N CB -0.818 37.791 38.487 0.204 0.000 1.008 202 N HN 0.529 nan 8.380 nan 0.000 0.424 203 I N 1.122 121.728 120.570 0.060 0.000 2.353 203 I HA -0.154 4.015 4.170 -0.001 0.000 0.248 203 I C 2.744 178.775 176.117 -0.143 0.000 1.119 203 I CA 0.986 62.245 61.300 -0.069 0.000 1.417 203 I CB -0.266 37.702 38.000 -0.053 0.000 1.078 203 I HN 0.275 nan 8.210 nan 0.000 0.421 204 E N 0.696 120.851 120.200 -0.074 0.000 2.110 204 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 204 E C 1.953 178.506 176.600 -0.079 0.000 0.988 204 E CA 1.748 58.069 56.400 -0.132 0.000 0.804 204 E CB 0.094 29.769 29.700 -0.041 0.000 0.745 204 E HN 0.351 nan 8.360 nan 0.000 0.458 205 T N 1.557 116.148 114.554 0.062 0.000 2.821 205 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 205 T C 1.746 176.454 174.700 0.013 0.000 1.046 205 T CA 1.146 63.336 62.100 0.151 0.000 1.139 205 T CB -0.251 68.744 68.868 0.211 0.000 0.871 205 T HN 0.202 nan 8.240 nan 0.000 0.454 206 L N 1.068 122.092 121.223 -0.332 0.000 2.046 206 L HA 0.059 4.398 4.340 -0.001 0.000 0.208 206 L C 2.041 178.673 176.870 -0.397 0.000 1.077 206 L CA 1.649 56.041 54.840 -0.748 0.000 0.747 206 L CB -0.809 40.493 42.059 -1.262 0.000 0.896 206 L HN 0.227 nan 8.230 nan 0.000 0.432 207 L N -1.712 119.322 121.223 -0.315 0.000 2.056 207 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 207 L C 2.459 179.224 176.870 -0.175 0.000 1.078 207 L CA 0.969 55.638 54.840 -0.285 0.000 0.749 207 L CB -0.701 41.137 42.059 -0.368 0.000 0.901 207 L HN 0.202 nan 8.230 nan 0.000 0.433 208 F N 0.691 120.613 119.950 -0.047 0.000 2.186 208 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 208 F C 2.570 178.458 175.800 0.146 0.000 1.090 208 F CA 1.565 59.602 58.000 0.061 0.000 1.307 208 F CB -0.713 38.400 39.000 0.188 0.000 1.019 208 F HN 0.150 nan 8.300 nan 0.000 0.489 209 M N -1.403 118.390 119.600 0.322 0.000 2.229 209 M HA -0.057 4.423 4.480 -0.001 0.000 0.264 209 M C 1.576 177.949 176.300 0.122 0.000 1.063 209 M CA 1.641 57.099 55.300 0.264 0.000 1.114 209 M CB -1.078 31.627 32.600 0.174 0.000 1.387 209 M HN -0.125 nan 8.290 nan 0.000 0.420 210 V N 0.998 120.933 119.914 0.035 0.000 2.453 210 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 210 V C 2.482 178.598 176.094 0.037 0.000 1.048 210 V CA 1.547 63.845 62.300 -0.004 0.000 1.049 210 V CB -0.644 31.129 31.823 -0.083 0.000 0.672 210 V HN 0.573 nan 8.190 nan 0.000 0.457 211 L N -0.610 120.630 121.223 0.027 0.000 2.095 211 L HA -0.085 4.254 4.340 -0.001 0.000 0.204 211 L C 2.381 179.387 176.870 0.228 0.000 1.080 211 L CA 1.289 56.139 54.840 0.016 0.000 0.759 211 L CB -0.696 41.133 42.059 -0.383 0.000 0.914 211 L HN 0.281 nan 8.230 nan 0.000 0.439 212 D N -0.001 120.598 120.400 0.332 0.000 2.104 212 D HA -0.159 4.481 4.640 -0.001 0.000 0.194 212 D C 2.313 178.776 176.300 0.272 0.000 0.994 212 D CA 1.268 55.508 54.000 0.400 0.000 0.830 212 D CB -0.140 40.977 40.800 0.528 0.000 0.959 212 D HN 0.087 nan 8.370 nan 0.000 0.452 213 V N 0.729 120.756 119.914 0.189 0.000 2.427 213 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 213 V C 2.510 178.702 176.094 0.164 0.000 1.051 213 V CA 1.452 63.834 62.300 0.137 0.000 1.048 213 V CB -0.395 31.467 31.823 0.066 0.000 0.666 213 V HN 0.116 nan 8.190 nan 0.000 0.456 214 S N 0.510 116.306 115.700 0.160 0.000 2.355 214 S HA -0.112 4.357 4.470 -0.001 0.000 0.222 214 S C 2.125 176.869 174.600 0.240 0.000 1.031 214 S CA 1.387 59.689 58.200 0.170 0.000 0.993 214 S CB -0.424 62.857 63.200 0.135 0.000 0.859 214 S HN 0.637 nan 8.310 nan 0.000 0.453 215 A N 0.724 123.702 122.820 0.264 0.000 2.168 215 A HA 0.046 4.365 4.320 -0.001 0.000 0.215 215 A C 1.926 179.662 177.584 0.253 0.000 1.152 215 A CA 0.997 53.216 52.037 0.304 0.000 0.716 215 A CB -0.074 19.120 19.000 0.323 0.000 0.794 215 A HN 0.410 nan 8.150 nan 0.000 0.465 216 K N -1.529 119.026 120.400 0.258 0.000 2.309 216 K HA 0.171 4.490 4.320 -0.001 0.000 0.210 216 K C 1.645 178.476 176.600 0.385 0.000 1.114 216 K CA 0.804 57.247 56.287 0.259 0.000 0.912 216 K CB 0.057 32.700 32.500 0.237 0.000 1.198 216 K HN 0.145 nan 8.250 nan 0.000 0.471 217 V N 1.183 121.299 119.914 0.337 0.000 2.488 217 V HA -0.078 4.041 4.120 -0.001 0.000 0.246 217 V C 2.212 178.543 176.094 0.396 0.000 1.046 217 V CA 2.102 64.634 62.300 0.386 0.000 1.053 217 V CB -0.589 31.342 31.823 0.181 0.000 0.679 217 V HN 0.506 nan 8.190 nan 0.000 0.458 218 G N -0.343 108.638 108.800 0.300 0.000 2.433 218 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.216 218 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.216 218 G C 1.559 176.624 174.900 0.275 0.000 1.186 218 G CA 1.036 46.285 45.100 0.248 0.000 0.779 218 G HN 0.457 nan 8.290 nan 0.000 0.543 219 F N 2.503 122.543 119.950 0.150 0.000 2.095 219 F HA 0.003 4.529 4.527 -0.001 0.000 0.298 219 F C 2.553 178.390 175.800 0.061 0.000 1.104 219 F CA 1.754 59.818 58.000 0.107 0.000 1.232 219 F CB -0.548 38.534 39.000 0.137 0.000 0.987 219 F HN 0.112 nan 8.300 nan 0.000 0.475 220 G N 0.762 109.845 108.800 0.471 0.000 2.418 220 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 220 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 220 G C 1.808 176.637 174.900 -0.118 0.000 1.158 220 G CA 1.053 46.207 45.100 0.090 0.000 0.771 220 G HN 0.441 nan 8.290 nan 0.000 0.545 221 L N 0.074 121.427 121.223 0.216 0.000 2.012 221 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 221 L C 2.899 179.792 176.870 0.037 0.000 1.073 221 L CA 0.901 55.871 54.840 0.217 0.000 0.748 221 L CB -0.424 41.811 42.059 0.293 0.000 0.891 221 L HN 0.205 nan 8.230 nan 0.000 0.431 222 I N -0.471 120.089 120.570 -0.017 0.000 2.179 222 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 222 I C 2.507 178.506 176.117 -0.195 0.000 1.088 222 I CA 1.179 62.420 61.300 -0.099 0.000 1.357 222 I CB -0.206 37.711 38.000 -0.139 0.000 1.051 222 I HN 0.241 nan 8.210 nan 0.000 0.409 223 L N 0.669 121.707 121.223 -0.307 0.000 2.072 223 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 223 L C 2.172 178.814 176.870 -0.379 0.000 1.079 223 L CA 1.773 56.383 54.840 -0.384 0.000 0.752 223 L CB -0.362 41.418 42.059 -0.465 0.000 0.906 223 L HN 0.112 nan 8.230 nan 0.000 0.436 224 L N -0.128 120.853 121.223 -0.404 0.000 2.395 224 L HA -0.052 4.288 4.340 -0.001 0.000 0.218 224 L C 2.414 179.169 176.870 -0.191 0.000 1.130 224 L CA 0.906 55.448 54.840 -0.497 0.000 0.826 224 L CB -0.509 41.131 42.059 -0.697 0.000 0.941 224 L HN 0.403 nan 8.230 nan 0.000 0.451 225 R N -0.087 120.362 120.500 -0.085 0.000 2.317 225 R HA 0.096 4.435 4.340 -0.001 0.000 0.208 225 R C 0.904 177.216 176.300 0.021 0.000 0.914 225 R CA 0.155 56.271 56.100 0.027 0.000 1.060 225 R CB -0.178 30.159 30.300 0.062 0.000 1.015 225 R HN 0.241 nan 8.270 nan 0.000 0.498 226 S N 1.157 116.833 115.700 -0.041 0.000 2.672 226 S HA 0.226 4.696 4.470 -0.001 0.000 0.276 226 S C 0.843 175.489 174.600 0.077 0.000 1.207 226 S CA -1.053 57.132 58.200 -0.025 0.000 1.002 226 S CB 1.615 64.753 63.200 -0.105 0.000 0.998 226 S HN 0.431 nan 8.310 nan 0.000 0.542 227 R N 0.246 120.805 120.500 0.099 0.000 2.334 227 R HA 0.286 4.626 4.340 -0.001 0.000 0.216 227 R C 1.312 177.768 176.300 0.259 0.000 0.905 227 R CA 0.636 56.887 56.100 0.252 0.000 1.064 227 R CB -1.010 29.280 30.300 -0.017 0.000 1.046 227 R HN 0.682 nan 8.270 nan 0.000 0.508 228 A N 2.263 125.110 122.820 0.044 0.000 2.168 228 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 228 A C 2.084 179.584 177.584 -0.140 0.000 1.152 228 A CA 0.749 52.762 52.037 -0.039 0.000 0.716 228 A CB -0.513 18.422 19.000 -0.108 0.000 0.794 228 A HN 0.544 nan 8.150 nan 0.000 0.465 229 I N -4.901 115.520 120.570 -0.249 0.000 3.251 229 I HA 0.199 4.368 4.170 -0.001 0.000 0.277 229 I C -0.077 175.934 176.117 -0.177 0.000 1.268 229 I CA -0.209 60.758 61.300 -0.554 0.000 1.449 229 I CB -0.235 37.323 38.000 -0.737 0.000 1.083 229 I HN 0.028 nan 8.210 nan 0.000 0.464 230 F N 2.720 122.666 119.950 -0.007 0.000 2.399 230 F HA 0.569 5.095 4.527 -0.000 0.000 0.342 230 F C 1.563 177.404 175.800 0.069 0.000 1.106 230 F CA -0.158 57.875 58.000 0.055 0.000 1.196 230 F CB 0.568 39.583 39.000 0.025 0.000 1.163 230 F HN -0.061 nan 8.300 nan 0.000 0.547 231 G N 0.000 108.933 108.800 0.222 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 45.188 45.100 0.147 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925