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 1s54_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGA LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF 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 0.000 174.679 174.700 -0.036 0.000 1.109 5 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 5 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 6 G N 3.767 112.524 108.800 -0.073 0.000 2.314 6 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.292 6 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.292 6 G C -0.159 174.840 174.900 0.164 0.000 1.059 6 G CA 0.448 45.524 45.100 -0.040 0.000 0.982 6 G HN 0.620 nan 8.290 nan 0.000 0.505 7 R N -0.297 120.320 120.500 0.194 0.000 2.679 7 R HA 0.211 4.550 4.340 -0.001 0.000 0.268 7 R C -1.114 175.370 176.300 0.307 0.000 1.044 7 R CA -1.007 55.224 56.100 0.218 0.000 1.105 7 R CB 0.503 30.921 30.300 0.198 0.000 0.989 7 R HN 0.077 nan 8.270 nan 0.000 0.447 8 P HA -0.224 nan 4.420 nan 0.000 0.220 8 P C 0.697 178.018 177.300 0.035 0.000 1.144 8 P CA 1.231 64.391 63.100 0.099 0.000 0.800 8 P CB 0.153 31.909 31.700 0.092 0.000 0.772 9 E N -0.543 119.746 120.200 0.149 0.000 2.474 9 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 9 E C 1.733 178.392 176.600 0.099 0.000 1.041 9 E CA 0.153 56.667 56.400 0.189 0.000 0.874 9 E CB -1.269 28.601 29.700 0.284 0.000 0.914 9 E HN 0.524 nan 8.360 nan 0.000 0.498 10 W N 1.171 122.482 121.300 0.018 0.000 2.342 10 W HA -0.182 4.477 4.660 -0.001 0.000 0.297 10 W C 1.426 177.892 176.519 -0.088 0.000 1.213 10 W CA 0.439 57.773 57.345 -0.018 0.000 1.251 10 W CB -0.743 28.702 29.460 -0.024 0.000 1.136 10 W HN 0.023 nan 8.180 nan 0.000 0.526 11 I N 0.819 120.687 120.570 -1.170 0.000 2.286 11 I HA -0.162 4.008 4.170 -0.001 0.000 0.248 11 I C 2.135 177.837 176.117 -0.691 0.000 1.115 11 I CA 1.443 61.930 61.300 -1.356 0.000 1.392 11 I CB -0.773 36.200 38.000 -1.713 0.000 1.065 11 I HN 0.018 nan 8.210 nan 0.000 0.418 12 W N -1.063 120.130 121.300 -0.179 0.000 2.467 12 W HA -0.099 4.560 4.660 -0.001 0.000 0.275 12 W C 2.108 178.659 176.519 0.054 0.000 1.239 12 W CA -0.311 57.005 57.345 -0.049 0.000 1.266 12 W CB -0.277 29.174 29.460 -0.014 0.000 1.112 12 W HN 0.085 nan 8.180 nan 0.000 0.576 13 L N 0.426 121.805 121.223 0.261 0.000 2.109 13 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 13 L C 2.485 179.504 176.870 0.248 0.000 1.086 13 L CA 1.923 56.950 54.840 0.310 0.000 0.760 13 L CB -1.552 40.624 42.059 0.196 0.000 0.910 13 L HN -0.008 nan 8.230 nan 0.000 0.437 14 A N -1.234 121.701 122.820 0.191 0.000 1.929 14 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 14 A C 2.324 179.964 177.584 0.094 0.000 1.176 14 A CA 1.262 53.403 52.037 0.173 0.000 0.628 14 A CB -0.626 18.532 19.000 0.263 0.000 0.816 14 A HN 0.353 nan 8.150 nan 0.000 0.444 15 L N -0.768 120.491 121.223 0.060 0.000 2.109 15 L HA -0.071 4.268 4.340 -0.001 0.000 0.207 15 L C 2.535 179.402 176.870 -0.006 0.000 1.086 15 L CA 1.231 56.102 54.840 0.052 0.000 0.760 15 L CB -0.529 41.605 42.059 0.125 0.000 0.910 15 L HN 0.484 nan 8.230 nan 0.000 0.437 16 G N -1.302 107.443 108.800 -0.091 0.000 2.402 16 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 16 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 16 G C 1.451 176.096 174.900 -0.424 0.000 1.162 16 G CA 1.053 45.840 45.100 -0.521 0.000 0.777 16 G HN 0.300 nan 8.290 nan 0.000 0.539 17 T N 1.873 116.348 114.554 -0.131 0.000 2.674 17 T HA -0.031 4.318 4.350 -0.001 0.000 0.265 17 T C 2.842 177.677 174.700 0.224 0.000 1.039 17 T CA 1.682 63.826 62.100 0.073 0.000 1.150 17 T CB -0.515 68.384 68.868 0.052 0.000 0.864 17 T HN 0.363 nan 8.240 nan 0.000 0.427 18 A N 1.472 124.371 122.820 0.132 0.000 1.873 18 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 18 A C 2.346 179.965 177.584 0.059 0.000 1.193 18 A CA 1.578 53.683 52.037 0.113 0.000 0.629 18 A CB -1.051 17.990 19.000 0.068 0.000 0.826 18 A HN 0.493 nan 8.150 nan 0.000 0.447 19 L N -1.219 120.012 121.223 0.014 0.000 2.131 19 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 19 L C 2.781 179.641 176.870 -0.016 0.000 1.092 19 L CA 0.951 55.782 54.840 -0.015 0.000 0.759 19 L CB -0.500 41.544 42.059 -0.025 0.000 0.903 19 L HN 0.353 nan 8.230 nan 0.000 0.435 20 M N -0.439 119.175 119.600 0.023 0.000 2.200 20 M HA -0.037 4.442 4.480 -0.001 0.000 0.265 20 M C 2.387 178.702 176.300 0.025 0.000 1.066 20 M CA 1.645 56.989 55.300 0.073 0.000 1.127 20 M CB -1.663 31.041 32.600 0.173 0.000 1.379 20 M HN 0.272 nan 8.290 nan 0.000 0.420 21 G N 0.522 109.330 108.800 0.014 0.000 2.433 21 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 21 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 21 G C 1.682 176.436 174.900 -0.244 0.000 1.186 21 G CA 0.440 45.311 45.100 -0.381 0.000 0.779 21 G HN 0.383 nan 8.290 nan 0.000 0.543 22 L N 0.869 122.009 121.223 -0.138 0.000 2.042 22 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 22 L C 3.183 179.958 176.870 -0.160 0.000 1.076 22 L CA 1.185 55.953 54.840 -0.119 0.000 0.749 22 L CB -0.788 41.220 42.059 -0.085 0.000 0.893 22 L HN 0.343 nan 8.230 nan 0.000 0.432 23 G N -0.591 108.078 108.800 -0.218 0.000 2.422 23 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.218 23 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.218 23 G C 1.772 176.298 174.900 -0.625 0.000 1.146 23 G CA 0.816 45.636 45.100 -0.467 0.000 0.769 23 G HN 0.474 nan 8.290 nan 0.000 0.547 24 A N 0.772 123.428 122.820 -0.273 0.000 1.858 24 A HA 0.074 4.393 4.320 -0.001 0.000 0.216 24 A C 2.443 179.992 177.584 -0.057 0.000 1.190 24 A CA 1.315 53.289 52.037 -0.105 0.000 0.617 24 A CB -0.518 18.429 19.000 -0.088 0.000 0.827 24 A HN 0.333 nan 8.150 nan 0.000 0.443 25 L N -2.036 119.132 121.223 -0.091 0.000 2.012 25 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 25 L C 2.661 179.561 176.870 0.050 0.000 1.073 25 L CA 2.022 56.845 54.840 -0.029 0.000 0.748 25 L CB -0.733 41.297 42.059 -0.048 0.000 0.891 25 L HN 0.604 nan 8.230 nan 0.000 0.431 26 Y N 0.208 120.451 120.300 -0.094 0.000 2.181 26 Y HA -0.269 4.280 4.550 -0.002 0.000 0.288 26 Y C 2.327 178.340 175.900 0.188 0.000 1.146 26 Y CA 1.249 59.343 58.100 -0.009 0.000 1.164 26 Y CB -0.305 38.105 38.460 -0.083 0.000 0.982 26 Y HN -0.019 nan 8.280 nan 0.000 0.515 27 F N -0.451 119.507 119.950 0.013 0.000 2.146 27 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 27 F C 2.537 178.341 175.800 0.005 0.000 1.096 27 F CA 0.797 58.809 58.000 0.020 0.000 1.275 27 F CB -1.384 37.700 39.000 0.140 0.000 1.008 27 F HN 0.124 nan 8.300 nan 0.000 0.480 28 L N -0.260 121.079 121.223 0.193 0.000 1.989 28 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 28 L C 2.367 179.227 176.870 -0.018 0.000 1.071 28 L CA 1.473 56.360 54.840 0.078 0.000 0.749 28 L CB -0.487 41.601 42.059 0.049 0.000 0.890 28 L HN -0.044 nan 8.230 nan 0.000 0.431 29 V N 0.179 120.077 119.914 -0.027 0.000 2.287 29 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 29 V C 2.552 178.559 176.094 -0.144 0.000 1.053 29 V CA 2.298 64.563 62.300 -0.059 0.000 1.027 29 V CB -0.651 31.167 31.823 -0.008 0.000 0.646 29 V HN 0.477 nan 8.190 nan 0.000 0.447 30 K N 0.042 120.307 120.400 -0.226 0.000 2.103 30 K HA -0.086 4.233 4.320 -0.001 0.000 0.204 30 K C 2.149 178.345 176.600 -0.673 0.000 1.052 30 K CA 1.318 57.403 56.287 -0.337 0.000 0.945 30 K CB -0.453 31.860 32.500 -0.312 0.000 0.722 30 K HN 0.498 nan 8.250 nan 0.000 0.443 31 G N 0.697 109.076 108.800 -0.703 0.000 2.408 31 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 31 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 31 G C 1.295 175.919 174.900 -0.459 0.000 1.150 31 G CA 0.463 44.999 45.100 -0.940 0.000 0.776 31 G HN 0.225 nan 8.290 nan 0.000 0.542 32 M N 1.178 120.627 119.600 -0.252 0.000 2.618 32 M HA 0.167 4.646 4.480 -0.001 0.000 0.240 32 M C 2.322 178.541 176.300 -0.134 0.000 1.123 32 M CA 0.481 55.694 55.300 -0.146 0.000 1.060 32 M CB 0.579 33.130 32.600 -0.082 0.000 1.535 32 M HN 0.276 nan 8.290 nan 0.000 0.507 33 G N -0.333 108.358 108.800 -0.183 0.000 2.719 33 G HA2 0.139 4.098 3.960 -0.001 0.000 0.211 33 G HA3 0.139 4.098 3.960 -0.001 0.000 0.211 33 G C 0.491 175.328 174.900 -0.104 0.000 1.140 33 G CA -0.136 44.893 45.100 -0.119 0.000 0.790 33 G HN 0.184 nan 8.290 nan 0.000 0.529 34 V N 1.936 121.745 119.914 -0.175 0.000 2.715 34 V HA 0.240 4.359 4.120 -0.001 0.000 0.299 34 V C 1.526 177.592 176.094 -0.047 0.000 1.054 34 V CA 0.762 63.004 62.300 -0.097 0.000 1.077 34 V CB 1.604 33.327 31.823 -0.167 0.000 0.972 34 V HN 0.403 nan 8.190 nan 0.000 0.484 35 S N 1.467 117.177 115.700 0.016 0.000 2.497 35 S HA 0.044 4.513 4.470 -0.001 0.000 0.221 35 S C 0.578 175.198 174.600 0.034 0.000 1.037 35 S CA -0.080 58.133 58.200 0.022 0.000 0.920 35 S CB -0.135 63.088 63.200 0.037 0.000 0.800 35 S HN 0.792 nan 8.310 nan 0.000 0.505 36 D N 3.624 124.059 120.400 0.059 0.000 2.487 36 D HA 0.214 4.853 4.640 -0.001 0.000 0.243 36 D C -1.602 174.703 176.300 0.007 0.000 1.154 36 D CA -1.482 52.552 54.000 0.056 0.000 0.876 36 D CB 1.091 41.935 40.800 0.074 0.000 1.161 36 D HN 0.014 nan 8.370 nan 0.000 0.478 37 P HA -0.128 nan 4.420 nan 0.000 0.214 37 P C 0.863 178.157 177.300 -0.010 0.000 1.163 37 P CA 0.886 63.988 63.100 0.002 0.000 0.883 37 P CB 0.195 31.899 31.700 0.007 0.000 0.788 38 D N -0.839 119.561 120.400 0.001 0.000 2.104 38 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 38 D C 1.928 178.267 176.300 0.064 0.000 0.994 38 D CA 1.644 55.650 54.000 0.011 0.000 0.830 38 D CB -0.262 40.587 40.800 0.081 0.000 0.959 38 D HN 0.015 nan 8.370 nan 0.000 0.452 39 A N 1.470 124.273 122.820 -0.028 0.000 1.908 39 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 39 A C 2.114 179.799 177.584 0.169 0.000 1.181 39 A CA 1.279 53.275 52.037 -0.069 0.000 0.627 39 A CB -0.271 18.439 19.000 -0.484 0.000 0.818 39 A HN 0.031 nan 8.150 nan 0.000 0.445 40 K N -0.063 120.390 120.400 0.088 0.000 2.063 40 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 40 K C 2.018 178.673 176.600 0.091 0.000 1.048 40 K CA 1.759 58.104 56.287 0.098 0.000 0.928 40 K CB -0.390 32.121 32.500 0.019 0.000 0.713 40 K HN 0.583 nan 8.250 nan 0.000 0.442 41 K N -0.233 120.166 120.400 -0.001 0.000 2.001 41 K HA -0.161 4.158 4.320 -0.001 0.000 0.214 41 K C 2.186 178.721 176.600 -0.108 0.000 1.050 41 K CA 1.805 58.024 56.287 -0.113 0.000 0.934 41 K CB -0.236 32.092 32.500 -0.286 0.000 0.718 41 K HN -0.043 nan 8.250 nan 0.000 0.443 42 F N -0.444 119.478 119.950 -0.046 0.000 2.171 42 F HA -0.181 4.345 4.527 -0.001 0.000 0.300 42 F C 2.106 177.826 175.800 -0.134 0.000 1.090 42 F CA 1.195 59.132 58.000 -0.106 0.000 1.293 42 F CB -0.543 38.330 39.000 -0.211 0.000 1.013 42 F HN 0.118 nan 8.300 nan 0.000 0.486 43 Y N -0.313 120.035 120.300 0.080 0.000 2.200 43 Y HA -0.158 4.391 4.550 -0.002 0.000 0.290 43 Y C 2.477 178.389 175.900 0.020 0.000 1.137 43 Y CA 1.113 59.212 58.100 -0.002 0.000 1.163 43 Y CB -0.996 37.444 38.460 -0.034 0.000 0.988 43 Y HN 0.006 nan 8.280 nan 0.000 0.518 44 A N -0.092 122.835 122.820 0.178 0.000 1.898 44 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 44 A C 2.237 179.884 177.584 0.105 0.000 1.181 44 A CA 1.712 53.819 52.037 0.116 0.000 0.620 44 A CB -0.971 18.068 19.000 0.065 0.000 0.819 44 A HN 0.461 nan 8.150 nan 0.000 0.442 45 I N -0.484 120.138 120.570 0.086 0.000 2.163 45 I HA -0.195 3.975 4.170 -0.001 0.000 0.240 45 I C 2.407 178.602 176.117 0.130 0.000 1.081 45 I CA 1.760 63.117 61.300 0.095 0.000 1.353 45 I CB -0.699 37.348 38.000 0.079 0.000 1.054 45 I HN 0.228 nan 8.210 nan 0.000 0.407 46 T N -0.263 114.362 114.554 0.117 0.000 2.962 46 T HA -0.112 4.237 4.350 -0.001 0.000 0.270 46 T C 1.788 176.605 174.700 0.195 0.000 1.088 46 T CA 1.594 63.752 62.100 0.097 0.000 1.127 46 T CB -0.267 68.534 68.868 -0.113 0.000 0.883 46 T HN 0.367 nan 8.240 nan 0.000 0.493 47 T N 1.910 116.604 114.554 0.233 0.000 2.937 47 T HA 0.120 4.469 4.350 -0.001 0.000 0.260 47 T C 1.801 176.657 174.700 0.260 0.000 1.051 47 T CA 0.213 62.526 62.100 0.355 0.000 1.141 47 T CB -0.263 68.776 68.868 0.285 0.000 0.879 47 T HN 0.128 nan 8.240 nan 0.000 0.459 48 L N 1.814 123.151 121.223 0.189 0.000 2.083 48 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 48 L C 2.314 179.289 176.870 0.174 0.000 1.083 48 L CA 1.367 56.297 54.840 0.151 0.000 0.752 48 L CB -0.872 41.256 42.059 0.116 0.000 0.899 48 L HN 0.048 nan 8.230 nan 0.000 0.433 49 V N 1.523 121.557 119.914 0.200 0.000 2.231 49 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 49 V C -0.195 176.037 176.094 0.230 0.000 1.054 49 V CA 2.570 64.994 62.300 0.208 0.000 1.015 49 V CB -2.010 29.931 31.823 0.197 0.000 0.638 49 V HN 0.432 nan 8.190 nan 0.000 0.444 50 P HA -0.051 nan 4.420 nan 0.000 0.225 50 P C 1.464 178.897 177.300 0.223 0.000 1.156 50 P CA 1.765 65.006 63.100 0.235 0.000 0.787 50 P CB 0.060 31.888 31.700 0.213 0.000 0.802 51 A N 0.463 123.401 122.820 0.197 0.000 1.902 51 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 51 A C 2.303 180.027 177.584 0.233 0.000 1.181 51 A CA 1.281 53.426 52.037 0.180 0.000 0.623 51 A CB -1.492 17.585 19.000 0.129 0.000 0.818 51 A HN 0.117 nan 8.150 nan 0.000 0.443 52 I N -0.284 120.401 120.570 0.191 0.000 2.252 52 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 52 I C 2.953 179.184 176.117 0.191 0.000 1.102 52 I CA 0.964 62.361 61.300 0.163 0.000 1.385 52 I CB -0.305 37.787 38.000 0.154 0.000 1.064 52 I HN 0.337 nan 8.210 nan 0.000 0.414 53 A N 0.762 123.726 122.820 0.241 0.000 1.908 53 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 53 A C 2.251 180.041 177.584 0.343 0.000 1.181 53 A CA 1.593 53.807 52.037 0.295 0.000 0.627 53 A CB -1.023 18.177 19.000 0.333 0.000 0.818 53 A HN 0.474 nan 8.150 nan 0.000 0.445 54 F N 2.057 122.103 119.950 0.161 0.000 2.069 54 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 54 F C 2.749 178.617 175.800 0.114 0.000 1.113 54 F CA 2.678 60.754 58.000 0.126 0.000 1.214 54 F CB -0.858 38.184 39.000 0.071 0.000 0.978 54 F HN 0.345 nan 8.300 nan 0.000 0.474 55 T N -1.263 113.313 114.554 0.037 0.000 2.720 55 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 55 T C 1.917 176.522 174.700 -0.158 0.000 1.037 55 T CA 1.688 63.720 62.100 -0.113 0.000 1.144 55 T CB -0.463 68.424 68.868 0.033 0.000 0.864 55 T HN 0.254 nan 8.240 nan 0.000 0.444 56 M N -0.258 119.290 119.600 -0.086 0.000 2.156 56 M HA 0.147 4.626 4.480 -0.001 0.000 0.264 56 M C 2.192 178.355 176.300 -0.229 0.000 1.067 56 M CA 1.136 56.335 55.300 -0.168 0.000 1.131 56 M CB -1.303 31.186 32.600 -0.185 0.000 1.368 56 M HN 0.294 nan 8.290 nan 0.000 0.416 57 Y N 0.615 120.801 120.300 -0.190 0.000 2.181 57 Y HA -0.155 4.395 4.550 -0.001 0.000 0.288 57 Y C 2.472 178.247 175.900 -0.209 0.000 1.146 57 Y CA 1.376 59.370 58.100 -0.177 0.000 1.164 57 Y CB -0.381 38.019 38.460 -0.101 0.000 0.982 57 Y HN 0.103 nan 8.280 nan 0.000 0.515 58 L N -1.182 119.931 121.223 -0.182 0.000 2.017 58 L HA -0.295 4.045 4.340 -0.001 0.000 0.208 58 L C 2.387 179.175 176.870 -0.138 0.000 1.073 58 L CA 1.674 56.361 54.840 -0.255 0.000 0.745 58 L CB -0.460 41.274 42.059 -0.542 0.000 0.894 58 L HN 0.173 nan 8.230 nan 0.000 0.432 59 S N -0.332 115.279 115.700 -0.148 0.000 2.359 59 S HA -0.230 4.239 4.470 -0.001 0.000 0.224 59 S C 1.871 176.476 174.600 0.008 0.000 1.035 59 S CA 1.717 59.875 58.200 -0.070 0.000 1.018 59 S CB -0.230 62.888 63.200 -0.138 0.000 0.876 59 S HN 0.367 nan 8.310 nan 0.000 0.448 60 M N 0.394 119.933 119.600 -0.102 0.000 2.117 60 M HA -0.101 4.378 4.480 -0.001 0.000 0.262 60 M C 2.233 178.529 176.300 -0.007 0.000 1.065 60 M CA 1.103 56.348 55.300 -0.092 0.000 1.114 60 M CB -0.503 31.886 32.600 -0.352 0.000 1.361 60 M HN 0.269 nan 8.290 nan 0.000 0.408 61 L N 0.809 122.028 121.223 -0.007 0.000 2.042 61 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 61 L C 1.848 178.742 176.870 0.040 0.000 1.076 61 L CA 1.825 56.697 54.840 0.054 0.000 0.749 61 L CB -0.475 41.622 42.059 0.063 0.000 0.893 61 L HN 0.266 nan 8.230 nan 0.000 0.432 62 L N -0.512 120.740 121.223 0.048 0.000 2.650 62 L HA 0.183 4.522 4.340 -0.001 0.000 0.235 62 L C 1.433 178.336 176.870 0.055 0.000 1.149 62 L CA 0.596 55.482 54.840 0.076 0.000 0.887 62 L CB -0.748 41.395 42.059 0.140 0.000 1.021 62 L HN 0.617 nan 8.230 nan 0.000 0.441 63 G N -1.747 107.058 108.800 0.009 0.000 2.159 63 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.227 63 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.227 63 G C -0.077 174.630 174.900 -0.321 0.000 0.986 63 G CA -0.488 44.524 45.100 -0.147 0.000 0.651 63 G HN 0.232 nan 8.290 nan 0.000 0.523 64 Y N -0.561 119.706 120.300 -0.056 0.000 2.545 64 Y HA 0.517 5.067 4.550 -0.001 0.000 0.324 64 Y C 1.654 177.408 175.900 -0.243 0.000 1.220 64 Y CA 0.189 58.222 58.100 -0.112 0.000 1.290 64 Y CB 1.312 39.700 38.460 -0.120 0.000 1.355 64 Y HN 0.952 nan 8.280 nan 0.000 0.516 65 G N 0.491 109.078 108.800 -0.354 0.000 2.168 65 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.257 65 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.257 65 G C -0.851 173.644 174.900 -0.674 0.000 0.997 65 G CA 0.287 44.734 45.100 -1.088 0.000 0.708 65 G HN 0.486 nan 8.290 nan 0.000 0.520 66 L N 0.449 121.513 121.223 -0.265 0.000 2.362 66 L HA 0.915 5.254 4.340 -0.001 0.000 0.275 66 L C -0.186 176.696 176.870 0.020 0.000 0.998 66 L CA -0.103 54.603 54.840 -0.224 0.000 0.820 66 L CB 2.458 44.294 42.059 -0.373 0.000 1.270 66 L HN 0.202 nan 8.230 nan 0.000 0.415 67 T N 5.377 119.972 114.554 0.069 0.000 2.916 67 T HA 0.570 4.920 4.350 -0.001 0.000 0.305 67 T C -0.946 173.749 174.700 -0.008 0.000 1.119 67 T CA -0.694 61.462 62.100 0.094 0.000 1.008 67 T CB 0.878 69.863 68.868 0.196 0.000 1.129 67 T HN 0.512 nan 8.240 nan 0.000 0.480 68 M N 4.327 123.907 119.600 -0.034 0.000 2.084 68 M HA 0.391 4.871 4.480 -0.001 0.000 0.351 68 M C -0.623 175.647 176.300 -0.049 0.000 1.240 68 M CA -0.555 54.704 55.300 -0.068 0.000 1.083 68 M CB 0.510 33.061 32.600 -0.080 0.000 1.593 68 M HN 0.266 nan 8.290 nan 0.000 0.463 69 V N 7.350 127.237 119.914 -0.045 0.000 2.398 69 V HA 0.450 4.569 4.120 -0.001 0.000 0.286 69 V C -2.011 174.043 176.094 -0.066 0.000 1.026 69 V CA -1.440 60.871 62.300 0.018 0.000 0.868 69 V CB 1.890 33.804 31.823 0.152 0.000 0.982 69 V HN 0.606 nan 8.190 nan 0.000 0.443 70 P HA 0.548 nan 4.420 nan 0.000 0.286 70 P C -1.167 176.144 177.300 0.019 0.000 1.269 70 P CA -0.087 62.950 63.100 -0.106 0.000 0.787 70 P CB 0.948 32.617 31.700 -0.053 0.000 0.920 71 F N -1.784 118.062 119.950 -0.174 0.000 2.843 71 F HA 0.499 5.025 4.527 -0.001 0.000 0.323 71 F C 0.415 176.032 175.800 -0.307 0.000 1.142 71 F CA -0.249 57.600 58.000 -0.251 0.000 0.925 71 F CB -0.079 38.692 39.000 -0.383 0.000 1.277 71 F HN 0.555 nan 8.300 nan 0.000 0.446 72 G N 0.345 109.172 108.800 0.044 0.000 2.168 72 G HA2 0.235 4.194 3.960 -0.001 0.000 0.257 72 G HA3 0.235 4.194 3.960 -0.001 0.000 0.257 72 G C 1.569 176.484 174.900 0.024 0.000 0.997 72 G CA 1.315 46.496 45.100 0.137 0.000 0.708 72 G HN 2.987 nan 8.290 nan 0.000 0.520 73 G N -1.873 106.912 108.800 -0.025 0.000 2.159 73 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.256 73 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.256 73 G C 0.078 174.917 174.900 -0.103 0.000 0.977 73 G CA 1.184 46.260 45.100 -0.039 0.000 0.652 73 G HN 1.022 nan 8.290 nan 0.000 0.531 74 E N -0.796 119.280 120.200 -0.208 0.000 2.339 74 E HA 0.592 4.942 4.350 -0.001 0.000 0.262 74 E C -0.432 175.973 176.600 -0.324 0.000 0.934 74 E CA -1.006 55.243 56.400 -0.251 0.000 0.802 74 E CB 1.073 30.601 29.700 -0.287 0.000 1.275 74 E HN 0.099 nan 8.360 nan 0.000 0.427 75 Q N 1.244 120.891 119.800 -0.255 0.000 2.509 75 Q HA 0.259 4.598 4.340 -0.001 0.000 0.230 75 Q C -1.381 174.454 176.000 -0.277 0.000 1.089 75 Q CA -0.225 55.440 55.803 -0.231 0.000 0.901 75 Q CB -0.141 28.511 28.738 -0.144 0.000 1.208 75 Q HN 0.289 nan 8.270 nan 0.000 0.529 76 N N 4.143 122.594 118.700 -0.415 0.000 2.488 76 N HA 0.277 5.016 4.740 -0.001 0.000 0.274 76 N C -2.495 172.899 175.510 -0.194 0.000 1.111 76 N CA -1.361 51.464 53.050 -0.376 0.000 0.974 76 N CB 0.821 38.894 38.487 -0.690 0.000 1.089 76 N HN 0.307 nan 8.380 nan 0.000 0.465 77 P HA 0.155 nan 4.420 nan 0.000 0.280 77 P C -0.903 176.313 177.300 -0.139 0.000 1.300 77 P CA 0.036 63.035 63.100 -0.167 0.000 0.785 77 P CB 0.509 32.103 31.700 -0.175 0.000 0.874 78 I N 5.135 125.643 120.570 -0.103 0.000 2.382 78 I HA 0.203 4.373 4.170 -0.001 0.000 0.286 78 I C 0.081 176.199 176.117 0.001 0.000 1.002 78 I CA -1.241 60.067 61.300 0.013 0.000 1.135 78 I CB 0.666 38.734 38.000 0.112 0.000 1.288 78 I HN 0.278 nan 8.210 nan 0.000 0.448 79 Y N 6.335 126.682 120.300 0.078 0.000 2.616 79 Y HA 0.047 4.596 4.550 -0.001 0.000 0.350 79 Y C 1.285 177.207 175.900 0.035 0.000 1.119 79 Y CA -0.241 57.836 58.100 -0.040 0.000 1.467 79 Y CB 0.333 38.714 38.460 -0.132 0.000 1.287 79 Y HN 0.630 nan 8.280 nan 0.000 0.504 80 W N 1.035 122.429 121.300 0.156 0.000 2.584 80 W HA 0.066 4.726 4.660 -0.001 0.000 0.264 80 W C 1.176 177.762 176.519 0.112 0.000 1.264 80 W CA 0.824 58.286 57.345 0.196 0.000 1.306 80 W CB -0.816 28.689 29.460 0.076 0.000 1.110 80 W HN 0.540 nan 8.180 nan 0.000 0.606 81 A N 2.163 124.684 122.820 -0.498 0.000 2.032 81 A HA -0.216 4.104 4.320 -0.001 0.000 0.221 81 A C 2.176 179.508 177.584 -0.420 0.000 1.165 81 A CA 1.755 53.452 52.037 -0.568 0.000 0.645 81 A CB -0.812 17.807 19.000 -0.636 0.000 0.807 81 A HN 0.358 nan 8.150 nan 0.000 0.453 82 R N -1.716 118.436 120.500 -0.580 0.000 2.091 82 R HA -0.190 4.149 4.340 -0.001 0.000 0.238 82 R C 1.877 177.355 176.300 -1.369 0.000 1.136 82 R CA 1.975 57.349 56.100 -1.210 0.000 0.959 82 R CB -0.521 28.784 30.300 -1.658 0.000 0.856 82 R HN 0.731 nan 8.270 nan 0.000 0.437 83 Y N -0.006 119.951 120.300 -0.572 0.000 2.373 83 Y HA -0.050 4.499 4.550 -0.001 0.000 0.293 83 Y C 2.429 178.259 175.900 -0.117 0.000 1.129 83 Y CA 0.727 58.688 58.100 -0.232 0.000 1.226 83 Y CB -0.272 38.181 38.460 -0.012 0.000 1.000 83 Y HN 0.118 nan 8.280 nan 0.000 0.549 84 A N -0.220 122.645 122.820 0.074 0.000 2.015 84 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 84 A C 1.972 179.652 177.584 0.159 0.000 1.163 84 A CA 1.767 53.905 52.037 0.168 0.000 0.646 84 A CB -0.498 18.640 19.000 0.230 0.000 0.806 84 A HN 0.431 nan 8.150 nan 0.000 0.448 85 D N -0.944 119.418 120.400 -0.064 0.000 2.107 85 D HA -0.146 4.493 4.640 -0.001 0.000 0.204 85 D C 1.741 178.114 176.300 0.122 0.000 0.978 85 D CA 1.103 55.099 54.000 -0.007 0.000 0.852 85 D CB -0.355 40.291 40.800 -0.256 0.000 1.008 85 D HN 0.500 nan 8.370 nan 0.000 0.458 86 W N 0.993 122.238 121.300 -0.092 0.000 2.350 86 W HA -0.095 4.564 4.660 -0.001 0.000 0.289 86 W C 2.280 178.697 176.519 -0.170 0.000 1.215 86 W CA -0.005 57.235 57.345 -0.176 0.000 1.236 86 W CB -1.477 27.797 29.460 -0.310 0.000 1.130 86 W HN 0.130 nan 8.180 nan 0.000 0.541 87 L N -0.366 120.843 121.223 -0.022 0.000 2.081 87 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 87 L C 1.913 178.521 176.870 -0.438 0.000 1.080 87 L CA 2.050 56.700 54.840 -0.316 0.000 0.754 87 L CB -0.858 40.835 42.059 -0.610 0.000 0.893 87 L HN -0.161 nan 8.230 nan 0.000 0.433 88 F N -2.058 117.955 119.950 0.105 0.000 2.622 88 F HA 0.100 4.626 4.527 -0.001 0.000 0.288 88 F C 2.424 178.283 175.800 0.098 0.000 1.120 88 F CA 0.797 58.853 58.000 0.093 0.000 1.423 88 F CB -1.219 37.831 39.000 0.083 0.000 1.127 88 F HN 0.089 nan 8.300 nan 0.000 0.588 89 T N -2.617 112.099 114.554 0.270 0.000 2.896 89 T HA -0.121 4.229 4.350 -0.001 0.000 0.263 89 T C 2.049 176.822 174.700 0.122 0.000 1.050 89 T CA 1.572 63.791 62.100 0.199 0.000 1.140 89 T CB -1.120 67.876 68.868 0.213 0.000 0.877 89 T HN 0.304 nan 8.240 nan 0.000 0.457 90 T N 0.878 115.469 114.554 0.061 0.000 2.746 90 T HA 0.013 4.362 4.350 -0.001 0.000 0.267 90 T C -0.145 174.675 174.700 0.199 0.000 1.039 90 T CA 1.023 63.150 62.100 0.046 0.000 1.142 90 T CB -1.659 67.082 68.868 -0.212 0.000 0.866 90 T HN 0.372 nan 8.240 nan 0.000 0.444 91 P HA 0.095 nan 4.420 nan 0.000 0.221 91 P C 1.740 179.128 177.300 0.147 0.000 1.150 91 P CA 0.651 63.842 63.100 0.151 0.000 0.800 91 P CB -0.212 31.559 31.700 0.119 0.000 0.787 92 L N -0.959 120.352 121.223 0.146 0.000 2.093 92 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 92 L C 2.813 179.752 176.870 0.116 0.000 1.085 92 L CA 1.101 56.021 54.840 0.134 0.000 0.755 92 L CB -0.864 41.281 42.059 0.144 0.000 0.904 92 L HN -0.108 nan 8.230 nan 0.000 0.435 93 L N -1.078 120.190 121.223 0.075 0.000 2.046 93 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 93 L C 2.471 179.374 176.870 0.055 0.000 1.077 93 L CA 0.690 55.491 54.840 -0.065 0.000 0.747 93 L CB -0.375 41.577 42.059 -0.179 0.000 0.896 93 L HN 0.219 nan 8.230 nan 0.000 0.432 94 L N -0.688 120.596 121.223 0.102 0.000 2.046 94 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 94 L C 2.352 179.336 176.870 0.191 0.000 1.077 94 L CA 1.523 56.419 54.840 0.094 0.000 0.747 94 L CB -0.970 41.141 42.059 0.087 0.000 0.896 94 L HN 0.182 nan 8.230 nan 0.000 0.432 95 L N -0.597 120.730 121.223 0.174 0.000 2.046 95 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 95 L C 2.160 179.154 176.870 0.207 0.000 1.077 95 L CA 1.762 56.701 54.840 0.166 0.000 0.747 95 L CB -0.901 41.226 42.059 0.113 0.000 0.896 95 L HN 0.264 nan 8.230 nan 0.000 0.432 96 D N -0.497 120.062 120.400 0.265 0.000 2.104 96 D HA -0.209 4.430 4.640 -0.001 0.000 0.194 96 D C 2.305 178.893 176.300 0.479 0.000 0.994 96 D CA 1.698 55.947 54.000 0.415 0.000 0.830 96 D CB -0.124 40.992 40.800 0.526 0.000 0.959 96 D HN 0.381 nan 8.370 nan 0.000 0.452 97 L N 0.403 121.908 121.223 0.470 0.000 2.056 97 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 97 L C 2.574 179.718 176.870 0.458 0.000 1.078 97 L CA 1.021 56.180 54.840 0.533 0.000 0.749 97 L CB -0.373 42.030 42.059 0.573 0.000 0.901 97 L HN -0.030 nan 8.230 nan 0.000 0.433 98 A N 0.323 123.422 122.820 0.465 0.000 1.877 98 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 98 A C 2.224 179.792 177.584 -0.027 0.000 1.186 98 A CA 1.389 53.525 52.037 0.164 0.000 0.620 98 A CB -0.745 18.402 19.000 0.245 0.000 0.822 98 A HN 0.351 nan 8.150 nan 0.000 0.443 99 L N -1.144 120.129 121.223 0.082 0.000 2.131 99 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 99 L C 2.516 179.497 176.870 0.186 0.000 1.092 99 L CA 0.748 55.609 54.840 0.036 0.000 0.759 99 L CB -0.521 41.441 42.059 -0.162 0.000 0.903 99 L HN 0.360 nan 8.230 nan 0.000 0.435 100 L N -0.016 121.376 121.223 0.282 0.000 2.046 100 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 100 L C 2.140 178.974 176.870 -0.059 0.000 1.077 100 L CA 1.722 56.665 54.840 0.172 0.000 0.747 100 L CB -0.233 41.904 42.059 0.130 0.000 0.896 100 L HN 0.226 nan 8.230 nan 0.000 0.432 101 V N -4.026 115.735 119.914 -0.255 0.000 3.542 101 V HA 0.273 4.392 4.120 -0.001 0.000 0.296 101 V C 0.658 176.553 176.094 -0.333 0.000 1.364 101 V CA 0.458 62.515 62.300 -0.406 0.000 1.118 101 V CB -0.664 30.701 31.823 -0.764 0.000 0.972 101 V HN 0.555 nan 8.190 nan 0.000 0.430 102 D N 0.482 120.744 120.400 -0.230 0.000 2.746 102 D HA -0.157 4.482 4.640 -0.001 0.000 0.236 102 D C 0.470 176.624 176.300 -0.244 0.000 1.129 102 D CA 0.810 54.702 54.000 -0.180 0.000 0.691 102 D CB -1.108 39.615 40.800 -0.129 0.000 1.077 102 D HN 1.185 nan 8.370 nan 0.000 0.432 103 A N 0.579 123.180 122.820 -0.365 0.000 2.492 103 A HA 0.309 4.629 4.320 -0.001 0.000 0.236 103 A C 0.607 178.084 177.584 -0.178 0.000 1.078 103 A CA 0.472 52.268 52.037 -0.402 0.000 0.773 103 A CB 0.380 19.015 19.000 -0.609 0.000 1.023 103 A HN 0.388 nan 8.150 nan 0.000 0.504 104 D N 0.180 120.512 120.400 -0.113 0.000 2.329 104 D HA 0.105 4.744 4.640 -0.001 0.000 0.246 104 D C 0.972 177.270 176.300 -0.004 0.000 1.111 104 D CA -0.190 53.783 54.000 -0.046 0.000 0.941 104 D CB 1.006 41.792 40.800 -0.024 0.000 1.169 104 D HN 0.718 nan 8.370 nan 0.000 0.441 105 Q N 1.237 121.039 119.800 0.003 0.000 2.096 105 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 105 Q C 1.935 177.963 176.000 0.045 0.000 0.982 105 Q CA 1.882 57.699 55.803 0.022 0.000 0.850 105 Q CB -0.303 28.444 28.738 0.015 0.000 0.901 105 Q HN 0.729 nan 8.270 nan 0.000 0.422 106 G N -0.635 108.192 108.800 0.044 0.000 2.440 106 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 106 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 106 G C 1.338 176.295 174.900 0.095 0.000 1.154 106 G CA 1.324 46.460 45.100 0.061 0.000 0.767 106 G HN 0.364 nan 8.290 nan 0.000 0.552 107 T N 1.438 116.056 114.554 0.106 0.000 2.674 107 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 107 T C 2.392 177.208 174.700 0.194 0.000 1.039 107 T CA 1.105 63.307 62.100 0.170 0.000 1.150 107 T CB -0.193 68.787 68.868 0.187 0.000 0.864 107 T HN 0.251 nan 8.240 nan 0.000 0.427 108 I N 0.782 121.451 120.570 0.164 0.000 2.163 108 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 108 I C 2.488 178.685 176.117 0.134 0.000 1.085 108 I CA 1.211 62.609 61.300 0.163 0.000 1.347 108 I CB -0.477 37.592 38.000 0.115 0.000 1.044 108 I HN 0.198 nan 8.210 nan 0.000 0.408 109 L N 0.728 122.015 121.223 0.107 0.000 2.013 109 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 109 L C 2.814 179.749 176.870 0.108 0.000 1.073 109 L CA 1.920 56.814 54.840 0.091 0.000 0.753 109 L CB -0.406 41.695 42.059 0.070 0.000 0.890 109 L HN 0.283 nan 8.230 nan 0.000 0.432 110 A N -0.410 122.490 122.820 0.134 0.000 1.902 110 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 110 A C 2.173 179.899 177.584 0.236 0.000 1.181 110 A CA 1.482 53.623 52.037 0.173 0.000 0.623 110 A CB -0.659 18.477 19.000 0.226 0.000 0.818 110 A HN 0.479 nan 8.150 nan 0.000 0.443 111 L N -0.619 120.732 121.223 0.213 0.000 2.056 111 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 111 L C 2.523 179.485 176.870 0.153 0.000 1.078 111 L CA 1.087 56.033 54.840 0.176 0.000 0.749 111 L CB -0.371 41.745 42.059 0.096 0.000 0.901 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 V N -0.199 119.795 119.914 0.132 0.000 2.515 112 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 112 V C 2.529 178.680 176.094 0.094 0.000 1.058 112 V CA 1.824 64.190 62.300 0.111 0.000 1.064 112 V CB -1.060 30.822 31.823 0.100 0.000 0.675 112 V HN 0.574 nan 8.190 nan 0.000 0.461 113 G N -0.335 108.521 108.800 0.093 0.000 2.402 113 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 113 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 113 G C 1.770 176.709 174.900 0.064 0.000 1.162 113 G CA 0.901 46.040 45.100 0.065 0.000 0.777 113 G HN 0.582 nan 8.290 nan 0.000 0.539 114 A N 0.705 123.589 122.820 0.107 0.000 1.933 114 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 114 A C 2.098 179.751 177.584 0.114 0.000 1.175 114 A CA 2.054 54.163 52.037 0.120 0.000 0.628 114 A CB -0.486 18.698 19.000 0.308 0.000 0.814 114 A HN 0.357 nan 8.150 nan 0.000 0.444 115 D N -0.318 120.157 120.400 0.125 0.000 2.117 115 D HA -0.094 4.546 4.640 -0.001 0.000 0.198 115 D C 2.064 178.396 176.300 0.053 0.000 0.982 115 D CA 1.501 55.566 54.000 0.108 0.000 0.828 115 D CB -0.344 40.535 40.800 0.131 0.000 0.967 115 D HN 0.352 nan 8.370 nan 0.000 0.464 116 G N 1.024 109.848 108.800 0.041 0.000 2.418 116 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 116 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 116 G C 1.984 176.891 174.900 0.012 0.000 1.158 116 G CA 0.486 45.592 45.100 0.010 0.000 0.771 116 G HN 0.333 nan 8.290 nan 0.000 0.545 117 I N 0.316 120.900 120.570 0.022 0.000 2.179 117 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 117 I C 2.777 178.911 176.117 0.027 0.000 1.088 117 I CA 1.380 62.694 61.300 0.023 0.000 1.357 117 I CB -0.230 37.780 38.000 0.017 0.000 1.051 117 I HN 0.245 nan 8.210 nan 0.000 0.409 118 M N 0.904 120.520 119.600 0.027 0.000 2.073 118 M HA -0.257 4.222 4.480 -0.001 0.000 0.258 118 M C 2.219 178.538 176.300 0.031 0.000 1.070 118 M CA 2.121 57.427 55.300 0.011 0.000 1.103 118 M CB -0.018 32.587 32.600 0.008 0.000 1.321 118 M HN 0.083 nan 8.290 nan 0.000 0.405 119 I N 0.166 120.769 120.570 0.055 0.000 2.353 119 I HA -0.099 4.070 4.170 -0.001 0.000 0.248 119 I C 2.662 178.841 176.117 0.104 0.000 1.119 119 I CA 1.453 62.844 61.300 0.152 0.000 1.417 119 I CB -2.330 35.748 38.000 0.130 0.000 1.078 119 I HN 0.457 nan 8.210 nan 0.000 0.421 120 G N 1.353 110.163 108.800 0.016 0.000 2.433 120 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 120 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 120 G C 1.721 176.555 174.900 -0.111 0.000 1.186 120 G CA 1.714 46.781 45.100 -0.054 0.000 0.779 120 G HN 0.462 nan 8.290 nan 0.000 0.543 121 T N -0.872 113.666 114.554 -0.027 0.000 2.867 121 T HA 0.086 4.435 4.350 -0.001 0.000 0.268 121 T C 2.440 177.125 174.700 -0.025 0.000 1.057 121 T CA 1.511 63.628 62.100 0.027 0.000 1.136 121 T CB -0.622 68.416 68.868 0.283 0.000 0.874 121 T HN 0.268 nan 8.240 nan 0.000 0.466 122 G N 1.809 110.607 108.800 -0.003 0.000 2.459 122 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.217 122 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.217 122 G C 1.442 176.274 174.900 -0.114 0.000 1.183 122 G CA 1.075 46.195 45.100 0.033 0.000 0.776 122 G HN 0.470 nan 8.290 nan 0.000 0.552 123 L N 0.756 121.718 121.223 -0.434 0.000 2.027 123 L HA 0.011 4.350 4.340 -0.001 0.000 0.206 123 L C 2.974 179.578 176.870 -0.444 0.000 1.074 123 L CA 1.387 55.736 54.840 -0.818 0.000 0.745 123 L CB -0.583 41.075 42.059 -0.668 0.000 0.898 123 L HN 0.088 nan 8.230 nan 0.000 0.433 124 V N 0.203 119.847 119.914 -0.450 0.000 2.324 124 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 124 V C 2.586 178.370 176.094 -0.518 0.000 1.060 124 V CA 1.921 63.845 62.300 -0.626 0.000 1.042 124 V CB -1.666 29.469 31.823 -1.148 0.000 0.650 124 V HN 0.650 nan 8.190 nan 0.000 0.450 125 G N -0.681 107.958 108.800 -0.268 0.000 2.408 125 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.217 125 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.217 125 G C 1.689 176.747 174.900 0.263 0.000 1.150 125 G CA 0.824 46.005 45.100 0.134 0.000 0.776 125 G HN 0.625 nan 8.290 nan 0.000 0.542 126 A N 0.067 123.069 122.820 0.303 0.000 2.121 126 A HA 0.250 4.569 4.320 -0.001 0.000 0.218 126 A C 2.201 179.814 177.584 0.050 0.000 1.154 126 A CA 0.837 53.042 52.037 0.279 0.000 0.679 126 A CB -0.180 18.992 19.000 0.287 0.000 0.795 126 A HN 0.377 nan 8.150 nan 0.000 0.458 127 L N -1.061 120.132 121.223 -0.049 0.000 2.556 127 L HA 0.074 4.413 4.340 -0.001 0.000 0.226 127 L C 0.417 177.257 176.870 -0.050 0.000 1.089 127 L CA -0.138 54.661 54.840 -0.068 0.000 0.864 127 L CB -0.235 41.731 42.059 -0.154 0.000 1.067 127 L HN 0.076 nan 8.230 nan 0.000 0.477 128 T N 0.925 115.447 114.554 -0.054 0.000 2.934 128 T HA -0.013 4.336 4.350 -0.001 0.000 0.306 128 T C 1.167 175.876 174.700 0.015 0.000 1.042 128 T CA 0.359 62.467 62.100 0.014 0.000 1.145 128 T CB 1.022 69.971 68.868 0.136 0.000 0.982 128 T HN 0.216 nan 8.240 nan 0.000 0.544 129 K N 1.332 121.777 120.400 0.074 0.000 2.323 129 K HA 0.121 4.440 4.320 -0.001 0.000 0.197 129 K C 0.338 176.994 176.600 0.094 0.000 1.043 129 K CA 0.230 56.575 56.287 0.098 0.000 0.997 129 K CB 0.453 33.005 32.500 0.087 0.000 0.807 129 K HN 0.320 nan 8.250 nan 0.000 0.497 130 V N 2.824 122.798 119.914 0.100 0.000 2.408 130 V HA -0.050 4.069 4.120 -0.001 0.000 0.267 130 V C 0.912 177.042 176.094 0.061 0.000 1.047 130 V CA -0.213 62.110 62.300 0.037 0.000 0.937 130 V CB 0.256 32.019 31.823 -0.101 0.000 0.999 130 V HN 0.185 nan 8.190 nan 0.000 0.472 131 Y N 4.829 125.100 120.300 -0.048 0.000 2.040 131 Y HA -0.321 4.228 4.550 -0.001 0.000 0.275 131 Y C 2.728 178.616 175.900 -0.019 0.000 1.171 131 Y CA 2.282 60.335 58.100 -0.078 0.000 1.123 131 Y CB -0.586 37.922 38.460 0.081 0.000 0.963 131 Y HN 0.758 nan 8.280 nan 0.000 0.493 132 S N -0.957 114.874 115.700 0.218 0.000 2.382 132 S HA -0.230 4.239 4.470 -0.001 0.000 0.228 132 S C 1.909 176.722 174.600 0.353 0.000 1.027 132 S CA 1.410 59.757 58.200 0.246 0.000 0.991 132 S CB -1.184 62.052 63.200 0.060 0.000 0.823 132 S HN 0.426 nan 8.310 nan 0.000 0.469 133 Y N 2.374 122.790 120.300 0.193 0.000 2.421 133 Y HA 0.166 4.716 4.550 -0.001 0.000 0.292 133 Y C 2.557 178.601 175.900 0.239 0.000 1.136 133 Y CA -0.033 58.169 58.100 0.170 0.000 1.255 133 Y CB -0.729 37.838 38.460 0.178 0.000 0.991 133 Y HN 0.292 nan 8.280 nan 0.000 0.552 134 R N -1.102 119.577 120.500 0.298 0.000 2.127 134 R HA -0.166 4.173 4.340 -0.001 0.000 0.238 134 R C 1.735 178.166 176.300 0.218 0.000 1.134 134 R CA 1.597 57.807 56.100 0.184 0.000 0.975 134 R CB -0.547 29.625 30.300 -0.212 0.000 0.865 134 R HN 0.245 nan 8.270 nan 0.000 0.447 135 F N -0.413 119.770 119.950 0.389 0.000 2.456 135 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 135 F C 2.189 178.197 175.800 0.346 0.000 1.104 135 F CA 0.382 58.600 58.000 0.365 0.000 1.435 135 F CB -0.313 38.806 39.000 0.198 0.000 1.078 135 F HN -0.233 nan 8.300 nan 0.000 0.546 136 V N -1.258 118.869 119.914 0.355 0.000 2.307 136 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 136 V C 2.038 178.117 176.094 -0.025 0.000 1.045 136 V CA 1.675 64.027 62.300 0.086 0.000 1.024 136 V CB -0.790 30.959 31.823 -0.124 0.000 0.651 136 V HN 0.385 nan 8.190 nan 0.000 0.449 137 W N -1.065 120.305 121.300 0.117 0.000 2.358 137 W HA -0.192 4.467 4.660 -0.001 0.000 0.303 137 W C 2.460 178.966 176.519 -0.022 0.000 1.208 137 W CA 1.283 58.643 57.345 0.026 0.000 1.274 137 W CB -0.626 28.844 29.460 0.017 0.000 1.138 137 W HN 0.386 nan 8.180 nan 0.000 0.515 138 W N 1.307 122.616 121.300 0.015 0.000 2.338 138 W HA -0.270 4.389 4.660 -0.001 0.000 0.304 138 W C 2.321 178.790 176.519 -0.083 0.000 1.212 138 W CA 3.001 60.191 57.345 -0.257 0.000 1.264 138 W CB -0.725 28.526 29.460 -0.348 0.000 1.142 138 W HN -0.125 nan 8.180 nan 0.000 0.512 139 A N 0.514 123.371 122.820 0.062 0.000 1.902 139 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 139 A C 2.035 179.469 177.584 -0.250 0.000 1.181 139 A CA 2.170 54.106 52.037 -0.167 0.000 0.623 139 A CB -1.038 18.025 19.000 0.106 0.000 0.818 139 A HN 0.425 nan 8.150 nan 0.000 0.443 140 I N -0.876 119.608 120.570 -0.143 0.000 2.315 140 I HA -0.180 3.989 4.170 -0.001 0.000 0.248 140 I C 2.787 178.828 176.117 -0.126 0.000 1.117 140 I CA 1.364 62.592 61.300 -0.119 0.000 1.404 140 I CB -0.275 37.679 38.000 -0.076 0.000 1.071 140 I HN 0.403 nan 8.210 nan 0.000 0.419 141 S N 0.319 115.928 115.700 -0.151 0.000 2.368 141 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 141 S C 2.080 176.535 174.600 -0.241 0.000 1.030 141 S CA 2.250 60.352 58.200 -0.163 0.000 0.999 141 S CB -0.321 62.766 63.200 -0.189 0.000 0.844 141 S HN 0.426 nan 8.310 nan 0.000 0.459 142 T N 1.952 116.240 114.554 -0.444 0.000 2.821 142 T HA 0.065 4.414 4.350 -0.001 0.000 0.267 142 T C 2.081 176.651 174.700 -0.216 0.000 1.046 142 T CA 1.204 63.051 62.100 -0.423 0.000 1.139 142 T CB -0.667 67.741 68.868 -0.766 0.000 0.871 142 T HN 0.521 nan 8.240 nan 0.000 0.454 143 A N 1.495 124.199 122.820 -0.194 0.000 1.933 143 A HA 0.123 4.442 4.320 -0.001 0.000 0.218 143 A C 2.628 180.201 177.584 -0.019 0.000 1.175 143 A CA 1.821 53.800 52.037 -0.095 0.000 0.628 143 A CB -1.039 17.902 19.000 -0.099 0.000 0.814 143 A HN 0.510 nan 8.150 nan 0.000 0.444 144 A N -0.728 122.079 122.820 -0.023 0.000 1.898 144 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 144 A C 2.262 179.921 177.584 0.125 0.000 1.181 144 A CA 1.772 53.841 52.037 0.054 0.000 0.620 144 A CB -0.510 18.505 19.000 0.024 0.000 0.819 144 A HN 0.609 nan 8.150 nan 0.000 0.442 145 M N -0.435 119.201 119.600 0.061 0.000 2.175 145 M HA -0.072 4.408 4.480 -0.001 0.000 0.264 145 M C 1.749 178.114 176.300 0.107 0.000 1.063 145 M CA 1.533 56.898 55.300 0.109 0.000 1.119 145 M CB -0.282 32.360 32.600 0.070 0.000 1.377 145 M HN 0.413 nan 8.290 nan 0.000 0.415 146 L N -0.779 120.490 121.223 0.076 0.000 2.141 146 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 146 L C 2.527 179.476 176.870 0.132 0.000 1.094 146 L CA 1.119 56.010 54.840 0.084 0.000 0.763 146 L CB -1.002 41.088 42.059 0.051 0.000 0.908 146 L HN 0.372 nan 8.230 nan 0.000 0.437 147 Y N 1.023 121.346 120.300 0.038 0.000 2.145 147 Y HA -0.226 4.323 4.550 -0.001 0.000 0.286 147 Y C 2.349 178.306 175.900 0.096 0.000 1.145 147 Y CA 1.379 59.509 58.100 0.049 0.000 1.148 147 Y CB -0.230 38.232 38.460 0.003 0.000 0.981 147 Y HN -0.013 nan 8.280 nan 0.000 0.507 148 I N -0.063 120.462 120.570 -0.075 0.000 2.163 148 I HA -0.356 3.814 4.170 -0.001 0.000 0.243 148 I C 2.393 178.375 176.117 -0.225 0.000 1.085 148 I CA 1.567 62.753 61.300 -0.189 0.000 1.347 148 I CB -0.545 37.453 38.000 -0.004 0.000 1.044 148 I HN 0.261 nan 8.210 nan 0.000 0.408 149 L N -0.694 120.468 121.223 -0.101 0.000 2.083 149 L HA -0.252 4.087 4.340 -0.001 0.000 0.209 149 L C 2.700 179.575 176.870 0.007 0.000 1.083 149 L CA 1.492 56.278 54.840 -0.090 0.000 0.752 149 L CB -0.814 41.228 42.059 -0.029 0.000 0.899 149 L HN 0.267 nan 8.230 nan 0.000 0.433 150 Y N 0.473 120.748 120.300 -0.041 0.000 2.145 150 Y HA -0.255 4.295 4.550 -0.001 0.000 0.286 150 Y C 2.488 178.451 175.900 0.105 0.000 1.145 150 Y CA 1.751 59.917 58.100 0.109 0.000 1.148 150 Y CB -0.246 38.226 38.460 0.019 0.000 0.981 150 Y HN -0.190 nan 8.280 nan 0.000 0.507 151 V N -0.122 119.794 119.914 0.003 0.000 2.287 151 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 151 V C 2.332 178.341 176.094 -0.142 0.000 1.053 151 V CA 1.815 64.060 62.300 -0.093 0.000 1.027 151 V CB -0.811 30.810 31.823 -0.337 0.000 0.646 151 V HN 0.371 nan 8.190 nan 0.000 0.447 152 L N -1.336 119.713 121.223 -0.289 0.000 2.083 152 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 152 L C 2.042 178.939 176.870 0.045 0.000 1.083 152 L CA 1.978 56.641 54.840 -0.295 0.000 0.752 152 L CB -0.849 41.011 42.059 -0.332 0.000 0.899 152 L HN 0.368 nan 8.230 nan 0.000 0.433 153 F N -2.040 117.818 119.950 -0.153 0.000 2.179 153 F HA -0.137 4.389 4.527 -0.001 0.000 0.292 153 F C 2.053 177.647 175.800 -0.343 0.000 1.089 153 F CA 1.091 58.946 58.000 -0.241 0.000 1.295 153 F CB -0.027 38.777 39.000 -0.327 0.000 1.041 153 F HN -0.031 nan 8.300 nan 0.000 0.487 154 F N -0.183 119.645 119.950 -0.203 0.000 2.220 154 F HA 0.179 4.706 4.527 -0.001 0.000 0.290 154 F C 2.473 178.203 175.800 -0.116 0.000 1.080 154 F CA 1.143 58.977 58.000 -0.278 0.000 1.318 154 F CB -1.194 37.481 39.000 -0.541 0.000 1.063 154 F HN -0.032 nan 8.300 nan 0.000 0.498 155 G N -0.035 108.862 108.800 0.162 0.000 2.556 155 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.215 155 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.215 155 G C 1.513 176.543 174.900 0.217 0.000 1.258 155 G CA 0.568 45.793 45.100 0.209 0.000 0.811 155 G HN 0.106 nan 8.290 nan 0.000 0.557 156 F N 1.726 121.643 119.950 -0.055 0.000 2.043 156 F HA -0.149 4.377 4.527 -0.001 0.000 0.297 156 F C 3.218 178.873 175.800 -0.241 0.000 1.118 156 F CA 1.735 59.628 58.000 -0.179 0.000 1.202 156 F CB -1.265 37.678 39.000 -0.095 0.000 0.965 156 F HN 0.080 nan 8.300 nan 0.000 0.482 157 T N -1.160 113.540 114.554 0.243 0.000 2.721 157 T HA -0.275 4.074 4.350 -0.001 0.000 0.268 157 T C 2.308 176.988 174.700 -0.033 0.000 1.038 157 T CA 1.741 63.962 62.100 0.202 0.000 1.145 157 T CB -0.688 68.124 68.868 -0.093 0.000 0.858 157 T HN 0.279 nan 8.240 nan 0.000 0.459 158 S N 0.280 115.941 115.700 -0.066 0.000 2.368 158 S HA -0.066 4.403 4.470 -0.001 0.000 0.225 158 S C 2.040 176.583 174.600 -0.095 0.000 1.030 158 S CA 1.276 59.434 58.200 -0.071 0.000 0.999 158 S CB -0.186 62.994 63.200 -0.032 0.000 0.844 158 S HN 0.444 nan 8.310 nan 0.000 0.459 159 K N 0.227 120.541 120.400 -0.144 0.000 2.296 159 K HA 0.187 4.506 4.320 -0.001 0.000 0.200 159 K C 1.819 178.283 176.600 -0.227 0.000 1.048 159 K CA 0.711 56.882 56.287 -0.194 0.000 0.966 159 K CB -0.223 32.114 32.500 -0.271 0.000 0.754 159 K HN 0.396 nan 8.250 nan 0.000 0.466 160 A N 0.874 123.532 122.820 -0.271 0.000 2.209 160 A HA -0.068 4.251 4.320 -0.001 0.000 0.212 160 A C 1.230 178.748 177.584 -0.109 0.000 1.158 160 A CA 0.950 52.841 52.037 -0.242 0.000 0.742 160 A CB -0.081 18.765 19.000 -0.256 0.000 0.790 160 A HN 0.188 nan 8.150 nan 0.000 0.472 161 E N 0.129 120.273 120.200 -0.094 0.000 2.481 161 E HA -0.041 4.309 4.350 -0.001 0.000 0.195 161 E C 1.715 178.279 176.600 -0.060 0.000 1.047 161 E CA 0.985 57.348 56.400 -0.062 0.000 0.867 161 E CB -0.155 29.511 29.700 -0.056 0.000 0.858 161 E HN 0.742 nan 8.360 nan 0.000 0.513 162 S N -0.905 114.749 115.700 -0.076 0.000 2.556 162 S HA 0.171 4.640 4.470 -0.001 0.000 0.216 162 S C 1.027 175.591 174.600 -0.060 0.000 0.970 162 S CA -0.263 57.898 58.200 -0.065 0.000 0.912 162 S CB 0.223 63.380 63.200 -0.073 0.000 0.790 162 S HN -0.075 nan 8.310 nan 0.000 0.504 163 M N 1.828 121.388 119.600 -0.067 0.000 2.369 163 M HA 0.509 4.988 4.480 -0.001 0.000 0.291 163 M C 0.456 176.734 176.300 -0.036 0.000 1.178 163 M CA -0.454 54.813 55.300 -0.054 0.000 0.996 163 M CB 0.234 32.794 32.600 -0.067 0.000 1.472 163 M HN 0.043 nan 8.290 nan 0.000 0.496 164 R N 1.779 122.263 120.500 -0.026 0.000 2.539 164 R HA 0.201 4.540 4.340 -0.001 0.000 0.275 164 R C -1.494 174.794 176.300 -0.019 0.000 1.077 164 R CA -1.481 54.607 56.100 -0.021 0.000 1.097 164 R CB -0.176 30.115 30.300 -0.016 0.000 1.018 164 R HN 0.389 nan 8.270 nan 0.000 0.483 165 P HA -0.247 nan 4.420 nan 0.000 0.217 165 P C 0.924 178.215 177.300 -0.015 0.000 1.151 165 P CA 1.385 64.475 63.100 -0.016 0.000 0.849 165 P CB 0.407 32.096 31.700 -0.018 0.000 0.787 166 E N 0.617 120.806 120.200 -0.018 0.000 2.077 166 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 166 E C 1.896 178.484 176.600 -0.021 0.000 0.989 166 E CA 1.365 57.752 56.400 -0.022 0.000 0.800 166 E CB -1.342 28.344 29.700 -0.024 0.000 0.746 166 E HN 0.067 nan 8.360 nan 0.000 0.452 167 V N 0.784 120.689 119.914 -0.016 0.000 2.407 167 V HA -0.077 4.042 4.120 -0.001 0.000 0.245 167 V C 2.442 178.550 176.094 0.023 0.000 1.041 167 V CA 1.520 63.812 62.300 -0.015 0.000 1.040 167 V CB -0.883 30.926 31.823 -0.023 0.000 0.671 167 V HN 0.433 nan 8.190 nan 0.000 0.455 168 A N 1.010 123.843 122.820 0.021 0.000 1.902 168 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 168 A C 2.534 180.166 177.584 0.080 0.000 1.181 168 A CA 2.243 54.320 52.037 0.065 0.000 0.623 168 A CB -0.724 18.289 19.000 0.022 0.000 0.818 168 A HN 0.666 nan 8.150 nan 0.000 0.443 169 S N -1.099 114.613 115.700 0.020 0.000 2.402 169 S HA -0.122 4.347 4.470 -0.001 0.000 0.229 169 S C 1.805 176.387 174.600 -0.029 0.000 1.021 169 S CA 1.772 59.966 58.200 -0.011 0.000 0.974 169 S CB -1.009 62.177 63.200 -0.023 0.000 0.800 169 S HN 0.469 nan 8.310 nan 0.000 0.484 170 T N 1.810 116.351 114.554 -0.022 0.000 2.812 170 T HA 0.071 4.420 4.350 -0.001 0.000 0.264 170 T C 1.278 175.943 174.700 -0.058 0.000 1.042 170 T CA 1.233 63.295 62.100 -0.063 0.000 1.140 170 T CB -0.519 68.297 68.868 -0.086 0.000 0.870 170 T HN 0.479 nan 8.240 nan 0.000 0.445 171 F N 3.482 123.368 119.950 -0.107 0.000 2.134 171 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 171 F C 2.267 178.029 175.800 -0.063 0.000 1.097 171 F CA 1.346 59.300 58.000 -0.078 0.000 1.264 171 F CB -0.415 38.560 39.000 -0.041 0.000 1.001 171 F HN 0.085 nan 8.300 nan 0.000 0.479 172 K N 0.306 120.521 120.400 -0.309 0.000 2.044 172 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 172 K C 1.839 178.244 176.600 -0.325 0.000 1.049 172 K CA 2.336 58.403 56.287 -0.365 0.000 0.927 172 K CB -1.388 31.023 32.500 -0.148 0.000 0.713 172 K HN 0.282 nan 8.250 nan 0.000 0.443 173 V N 2.267 122.049 119.914 -0.220 0.000 2.261 173 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 173 V C 2.603 178.578 176.094 -0.199 0.000 1.047 173 V CA 1.781 63.979 62.300 -0.170 0.000 1.015 173 V CB -0.528 31.215 31.823 -0.133 0.000 0.642 173 V HN 0.306 nan 8.190 nan 0.000 0.446 174 L N -0.359 120.703 121.223 -0.269 0.000 2.046 174 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 174 L C 2.768 179.532 176.870 -0.178 0.000 1.077 174 L CA 1.890 56.571 54.840 -0.265 0.000 0.747 174 L CB -0.684 41.135 42.059 -0.399 0.000 0.896 174 L HN 0.306 nan 8.230 nan 0.000 0.432 175 R N 0.856 121.097 120.500 -0.432 0.000 2.080 175 R HA -0.189 4.151 4.340 -0.001 0.000 0.236 175 R C 1.958 178.118 176.300 -0.232 0.000 1.137 175 R CA 2.164 57.991 56.100 -0.456 0.000 0.943 175 R CB -0.346 29.433 30.300 -0.868 0.000 0.846 175 R HN 0.494 nan 8.270 nan 0.000 0.431 176 N N -0.368 118.214 118.700 -0.197 0.000 2.069 176 N HA -0.164 4.575 4.740 -0.001 0.000 0.191 176 N C 1.847 177.331 175.510 -0.044 0.000 1.031 176 N CA 1.510 54.502 53.050 -0.096 0.000 0.852 176 N CB -0.049 38.389 38.487 -0.081 0.000 1.018 176 N HN 0.032 nan 8.380 nan 0.000 0.423 177 V N 1.156 121.060 119.914 -0.018 0.000 2.392 177 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 177 V C 2.195 178.356 176.094 0.111 0.000 1.059 177 V CA 1.765 64.105 62.300 0.066 0.000 1.051 177 V CB -0.815 31.076 31.823 0.113 0.000 0.658 177 V HN 0.418 nan 8.190 nan 0.000 0.455 178 T N -0.154 114.431 114.554 0.052 0.000 2.737 178 T HA -0.154 4.196 4.350 -0.001 0.000 0.265 178 T C 1.976 176.597 174.700 -0.131 0.000 1.038 178 T CA 1.615 63.660 62.100 -0.093 0.000 1.144 178 T CB -0.259 68.396 68.868 -0.356 0.000 0.866 178 T HN 0.276 nan 8.240 nan 0.000 0.434 179 V N 1.356 121.196 119.914 -0.123 0.000 2.287 179 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 179 V C 2.674 178.792 176.094 0.039 0.000 1.053 179 V CA 1.432 63.690 62.300 -0.071 0.000 1.027 179 V CB -0.691 31.072 31.823 -0.101 0.000 0.646 179 V HN 0.318 nan 8.190 nan 0.000 0.447 180 V N -0.407 119.537 119.914 0.049 0.000 2.307 180 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 180 V C 2.255 178.438 176.094 0.148 0.000 1.045 180 V CA 1.911 64.256 62.300 0.074 0.000 1.024 180 V CB -0.516 31.337 31.823 0.049 0.000 0.651 180 V HN 0.419 nan 8.190 nan 0.000 0.449 181 L N -1.819 119.540 121.223 0.226 0.000 2.027 181 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 181 L C 2.522 179.682 176.870 0.483 0.000 1.074 181 L CA 1.805 56.836 54.840 0.317 0.000 0.745 181 L CB -0.636 41.658 42.059 0.391 0.000 0.898 181 L HN 0.379 nan 8.230 nan 0.000 0.433 182 W N 0.432 121.839 121.300 0.178 0.000 2.338 182 W HA -0.154 4.505 4.660 -0.001 0.000 0.304 182 W C 2.911 179.537 176.519 0.178 0.000 1.212 182 W CA 1.141 58.580 57.345 0.156 0.000 1.264 182 W CB -1.116 28.332 29.460 -0.021 0.000 1.142 182 W HN 0.028 nan 8.180 nan 0.000 0.512 183 S N -0.020 115.881 115.700 0.334 0.000 2.419 183 S HA -0.169 4.300 4.470 -0.001 0.000 0.235 183 S C 1.983 176.700 174.600 0.196 0.000 1.019 183 S CA 1.395 59.720 58.200 0.208 0.000 0.982 183 S CB -0.659 62.617 63.200 0.126 0.000 0.789 183 S HN 0.269 nan 8.310 nan 0.000 0.490 184 A N 0.080 123.012 122.820 0.186 0.000 1.970 184 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 184 A C 1.736 179.375 177.584 0.092 0.000 1.170 184 A CA 0.798 52.885 52.037 0.085 0.000 0.645 184 A CB -0.726 18.256 19.000 -0.029 0.000 0.816 184 A HN 0.504 nan 8.150 nan 0.000 0.447 185 Y N 0.848 121.209 120.300 0.101 0.000 2.128 185 Y HA -0.164 4.385 4.550 -0.001 0.000 0.284 185 Y C 0.049 176.143 175.900 0.323 0.000 1.154 185 Y CA 2.309 60.518 58.100 0.181 0.000 1.149 185 Y CB -1.343 37.085 38.460 -0.053 0.000 0.976 185 Y HN 0.348 nan 8.280 nan 0.000 0.505 186 P HA -0.130 nan 4.420 nan 0.000 0.217 186 P C 1.683 179.403 177.300 0.702 0.000 1.150 186 P CA 1.689 65.142 63.100 0.588 0.000 0.832 186 P CB -0.024 31.872 31.700 0.327 0.000 0.787 187 V N 0.268 120.439 119.914 0.428 0.000 2.358 187 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 187 V C 2.874 179.100 176.094 0.220 0.000 1.047 187 V CA 1.539 64.017 62.300 0.297 0.000 1.035 187 V CB -1.155 30.770 31.823 0.170 0.000 0.658 187 V HN -0.064 nan 8.190 nan 0.000 0.452 188 V N -1.198 118.805 119.914 0.148 0.000 2.343 188 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 188 V C 2.013 178.211 176.094 0.173 0.000 1.051 188 V CA 2.371 64.651 62.300 -0.033 0.000 1.036 188 V CB -0.762 30.781 31.823 -0.467 0.000 0.654 188 V HN 0.751 nan 8.190 nan 0.000 0.451 189 W N 0.096 121.559 121.300 0.272 0.000 2.355 189 W HA -0.221 4.438 4.660 -0.001 0.000 0.309 189 W C 2.255 178.893 176.519 0.199 0.000 1.206 189 W CA 1.696 59.278 57.345 0.395 0.000 1.284 189 W CB -0.218 29.599 29.460 0.596 0.000 1.145 189 W HN 0.177 nan 8.180 nan 0.000 0.502 190 L N 1.284 122.837 121.223 0.551 0.000 2.046 190 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 190 L C 2.206 179.165 176.870 0.149 0.000 1.077 190 L CA 2.316 57.286 54.840 0.218 0.000 0.747 190 L CB -0.870 41.142 42.059 -0.078 0.000 0.896 190 L HN 0.317 nan 8.230 nan 0.000 0.432 191 I N -4.195 116.441 120.570 0.109 0.000 3.860 191 I HA 0.366 4.535 4.170 -0.001 0.000 0.319 191 I C 1.234 177.376 176.117 0.043 0.000 1.279 191 I CA 0.223 61.559 61.300 0.060 0.000 1.220 191 I CB -0.665 37.352 38.000 0.029 0.000 1.027 191 I HN 0.101 nan 8.210 nan 0.000 0.428 192 G N 0.779 109.598 108.800 0.032 0.000 2.630 192 G HA2 0.204 4.163 3.960 -0.001 0.000 0.223 192 G HA3 0.204 4.163 3.960 -0.001 0.000 0.223 192 G C 0.580 175.479 174.900 -0.002 0.000 1.434 192 G CA 0.154 45.258 45.100 0.006 0.000 1.057 192 G HN 0.138 nan 8.290 nan 0.000 0.570 193 S N -0.160 115.542 115.700 0.004 0.000 2.399 193 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 193 S C 2.161 176.733 174.600 -0.046 0.000 1.022 193 S CA 1.740 59.944 58.200 0.006 0.000 0.983 193 S CB -0.174 63.051 63.200 0.042 0.000 0.803 193 S HN 0.562 nan 8.310 nan 0.000 0.480 194 E N 0.580 120.598 120.200 -0.303 0.000 2.285 194 E HA 0.157 4.507 4.350 -0.001 0.000 0.194 194 E C 1.502 177.586 176.600 -0.861 0.000 0.997 194 E CA 0.692 56.663 56.400 -0.715 0.000 0.845 194 E CB -0.260 28.468 29.700 -1.620 0.000 0.782 194 E HN 0.468 nan 8.360 nan 0.000 0.491 195 G N -0.223 108.290 108.800 -0.478 0.000 3.434 195 G HA2 0.362 4.321 3.960 -0.001 0.000 0.197 195 G HA3 0.362 4.321 3.960 -0.001 0.000 0.197 195 G C 1.104 176.198 174.900 0.322 0.000 1.559 195 G CA 0.021 45.070 45.100 -0.085 0.000 0.852 195 G HN 0.178 nan 8.290 nan 0.000 0.682 196 A N -0.757 122.274 122.820 0.352 0.000 2.131 196 A HA 0.331 4.650 4.320 -0.001 0.000 0.220 196 A C 2.072 179.799 177.584 0.238 0.000 1.158 196 A CA 1.918 54.133 52.037 0.297 0.000 0.665 196 A CB -1.046 18.034 19.000 0.134 0.000 0.795 196 A HN 2.290 nan 8.150 nan 0.000 0.460 197 G N -1.219 107.685 108.800 0.173 0.000 2.221 197 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.265 197 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.265 197 G C 0.615 175.561 174.900 0.076 0.000 1.041 197 G CA 0.634 45.803 45.100 0.115 0.000 0.807 197 G HN 0.501 nan 8.290 nan 0.000 0.502 198 I N -0.872 119.736 120.570 0.062 0.000 2.296 198 I HA 0.030 4.199 4.170 -0.001 0.000 0.242 198 I C 1.401 177.531 176.117 0.020 0.000 1.087 198 I CA 0.590 61.912 61.300 0.037 0.000 1.393 198 I CB -0.115 37.902 38.000 0.027 0.000 1.093 198 I HN 0.070 nan 8.210 nan 0.000 0.421 199 V N 4.146 124.067 119.914 0.012 0.000 2.461 199 V HA 0.164 4.283 4.120 -0.001 0.000 0.275 199 V C -1.930 174.169 176.094 0.008 0.000 1.047 199 V CA -1.506 60.791 62.300 -0.005 0.000 0.955 199 V CB 0.321 32.124 31.823 -0.033 0.000 0.988 199 V HN 0.125 nan 8.190 nan 0.000 0.471 200 P HA 0.017 nan 4.420 nan 0.000 0.269 200 P C 0.796 178.127 177.300 0.050 0.000 1.215 200 P CA -0.349 62.770 63.100 0.032 0.000 0.780 200 P CB 1.124 32.846 31.700 0.036 0.000 0.898 201 L N 2.920 124.189 121.223 0.077 0.000 2.043 201 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 201 L C 2.305 179.272 176.870 0.161 0.000 1.075 201 L CA 2.262 57.180 54.840 0.131 0.000 0.752 201 L CB -1.505 40.644 42.059 0.149 0.000 0.891 201 L HN 0.501 nan 8.230 nan 0.000 0.432 202 N N 0.131 118.927 118.700 0.159 0.000 2.069 202 N HA -0.269 4.470 4.740 -0.001 0.000 0.191 202 N C 1.958 177.568 175.510 0.167 0.000 1.031 202 N CA 2.542 55.729 53.050 0.229 0.000 0.852 202 N CB -0.883 37.730 38.487 0.211 0.000 1.018 202 N HN 0.528 nan 8.380 nan 0.000 0.423 203 I N 1.330 121.934 120.570 0.057 0.000 2.252 203 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 203 I C 2.802 178.838 176.117 -0.136 0.000 1.102 203 I CA 1.283 62.538 61.300 -0.075 0.000 1.385 203 I CB -0.377 37.589 38.000 -0.056 0.000 1.064 203 I HN 0.305 nan 8.210 nan 0.000 0.414 204 E N 0.903 121.068 120.200 -0.057 0.000 2.085 204 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 204 E C 1.981 178.561 176.600 -0.033 0.000 0.994 204 E CA 2.013 58.358 56.400 -0.091 0.000 0.801 204 E CB 0.024 29.733 29.700 0.015 0.000 0.743 204 E HN 0.374 nan 8.360 nan 0.000 0.453 205 T N 1.581 116.194 114.554 0.100 0.000 2.788 205 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 205 T C 1.755 176.490 174.700 0.059 0.000 1.044 205 T CA 1.169 63.383 62.100 0.191 0.000 1.139 205 T CB -0.290 68.725 68.868 0.245 0.000 0.867 205 T HN 0.225 nan 8.240 nan 0.000 0.454 206 L N 1.153 122.207 121.223 -0.282 0.000 2.017 206 L HA 0.037 4.376 4.340 -0.001 0.000 0.208 206 L C 2.065 178.708 176.870 -0.379 0.000 1.073 206 L CA 1.675 56.092 54.840 -0.705 0.000 0.745 206 L CB -0.894 40.414 42.059 -1.252 0.000 0.894 206 L HN 0.226 nan 8.230 nan 0.000 0.432 207 L N -1.644 119.392 121.223 -0.312 0.000 2.056 207 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 207 L C 2.494 179.247 176.870 -0.194 0.000 1.078 207 L CA 1.088 55.752 54.840 -0.295 0.000 0.749 207 L CB -0.721 41.107 42.059 -0.385 0.000 0.901 207 L HN 0.209 nan 8.230 nan 0.000 0.433 208 F N 0.577 120.495 119.950 -0.054 0.000 2.186 208 F HA -0.222 4.304 4.527 -0.001 0.000 0.299 208 F C 2.568 178.456 175.800 0.147 0.000 1.090 208 F CA 1.588 59.616 58.000 0.047 0.000 1.307 208 F CB -0.690 38.419 39.000 0.182 0.000 1.019 208 F HN 0.153 nan 8.300 nan 0.000 0.489 209 M N -1.209 118.587 119.600 0.327 0.000 2.175 209 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 209 M C 1.670 178.044 176.300 0.123 0.000 1.063 209 M CA 1.764 57.224 55.300 0.267 0.000 1.119 209 M CB -1.136 31.581 32.600 0.195 0.000 1.377 209 M HN -0.127 nan 8.290 nan 0.000 0.415 210 V N 1.136 121.071 119.914 0.034 0.000 2.358 210 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 210 V C 2.561 178.681 176.094 0.044 0.000 1.047 210 V CA 1.726 64.025 62.300 -0.001 0.000 1.035 210 V CB -0.793 30.983 31.823 -0.079 0.000 0.658 210 V HN 0.578 nan 8.190 nan 0.000 0.452 211 L N -0.483 120.760 121.223 0.034 0.000 2.044 211 L HA -0.118 4.221 4.340 -0.001 0.000 0.205 211 L C 2.411 179.426 176.870 0.241 0.000 1.075 211 L CA 1.420 56.288 54.840 0.046 0.000 0.747 211 L CB -0.728 41.153 42.059 -0.297 0.000 0.903 211 L HN 0.300 nan 8.230 nan 0.000 0.435 212 D N -0.067 120.533 120.400 0.332 0.000 2.084 212 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 212 D C 2.337 178.791 176.300 0.257 0.000 0.990 212 D CA 1.278 55.509 54.000 0.386 0.000 0.826 212 D CB -0.263 40.844 40.800 0.511 0.000 0.971 212 D HN 0.075 nan 8.370 nan 0.000 0.453 213 V N 0.838 120.857 119.914 0.176 0.000 2.343 213 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 213 V C 2.565 178.755 176.094 0.160 0.000 1.051 213 V CA 1.668 64.043 62.300 0.125 0.000 1.036 213 V CB -0.557 31.301 31.823 0.058 0.000 0.654 213 V HN 0.123 nan 8.190 nan 0.000 0.451 214 S N 0.206 116.001 115.700 0.158 0.000 2.356 214 S HA -0.142 4.328 4.470 -0.001 0.000 0.223 214 S C 2.129 176.873 174.600 0.240 0.000 1.032 214 S CA 1.445 59.748 58.200 0.171 0.000 1.005 214 S CB -0.456 62.827 63.200 0.138 0.000 0.867 214 S HN 0.653 nan 8.310 nan 0.000 0.449 215 A N 0.682 123.659 122.820 0.261 0.000 2.119 215 A HA 0.019 4.338 4.320 -0.001 0.000 0.217 215 A C 1.943 179.678 177.584 0.251 0.000 1.153 215 A CA 1.052 53.265 52.037 0.294 0.000 0.692 215 A CB -0.077 19.101 19.000 0.296 0.000 0.799 215 A HN 0.422 nan 8.150 nan 0.000 0.458 216 K N -1.443 119.115 120.400 0.262 0.000 2.313 216 K HA 0.168 4.487 4.320 -0.001 0.000 0.215 216 K C 1.727 178.573 176.600 0.409 0.000 1.109 216 K CA 0.803 57.257 56.287 0.278 0.000 0.895 216 K CB -0.057 32.591 32.500 0.248 0.000 1.234 216 K HN 0.143 nan 8.250 nan 0.000 0.463 217 V N 1.347 121.468 119.914 0.345 0.000 2.379 217 V HA -0.116 4.004 4.120 -0.001 0.000 0.245 217 V C 2.293 178.628 176.094 0.400 0.000 1.044 217 V CA 2.222 64.751 62.300 0.381 0.000 1.036 217 V CB -0.857 31.062 31.823 0.161 0.000 0.664 217 V HN 0.531 nan 8.190 nan 0.000 0.453 218 G N -0.455 108.524 108.800 0.298 0.000 2.459 218 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.217 218 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.217 218 G C 1.581 176.649 174.900 0.280 0.000 1.183 218 G CA 1.134 46.383 45.100 0.248 0.000 0.776 218 G HN 0.461 nan 8.290 nan 0.000 0.552 219 F N 2.397 122.443 119.950 0.159 0.000 2.095 219 F HA -0.006 4.520 4.527 -0.001 0.000 0.298 219 F C 2.602 178.446 175.800 0.072 0.000 1.104 219 F CA 1.844 59.913 58.000 0.114 0.000 1.232 219 F CB -0.518 38.568 39.000 0.142 0.000 0.987 219 F HN 0.123 nan 8.300 nan 0.000 0.475 220 G N 0.741 109.801 108.800 0.434 0.000 2.421 220 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 220 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 220 G C 1.790 176.633 174.900 -0.096 0.000 1.171 220 G CA 1.111 46.239 45.100 0.045 0.000 0.775 220 G HN 0.437 nan 8.290 nan 0.000 0.543 221 L N 0.137 121.527 121.223 0.279 0.000 2.043 221 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 221 L C 2.903 179.811 176.870 0.063 0.000 1.075 221 L CA 0.952 55.954 54.840 0.270 0.000 0.752 221 L CB -0.426 41.816 42.059 0.305 0.000 0.891 221 L HN 0.235 nan 8.230 nan 0.000 0.432 222 I N -0.694 119.868 120.570 -0.013 0.000 2.202 222 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 222 I C 2.501 178.500 176.117 -0.197 0.000 1.091 222 I CA 1.058 62.298 61.300 -0.101 0.000 1.368 222 I CB -0.267 37.643 38.000 -0.150 0.000 1.058 222 I HN 0.221 nan 8.210 nan 0.000 0.410 223 L N 0.953 121.985 121.223 -0.319 0.000 2.027 223 L HA -0.134 4.206 4.340 -0.001 0.000 0.206 223 L C 2.228 178.873 176.870 -0.375 0.000 1.074 223 L CA 1.847 56.450 54.840 -0.396 0.000 0.745 223 L CB -0.483 41.283 42.059 -0.487 0.000 0.898 223 L HN 0.120 nan 8.230 nan 0.000 0.433 224 L N -0.096 120.889 121.223 -0.396 0.000 2.376 224 L HA -0.093 4.246 4.340 -0.001 0.000 0.219 224 L C 2.409 179.175 176.870 -0.174 0.000 1.133 224 L CA 1.081 55.635 54.840 -0.476 0.000 0.816 224 L CB -0.561 41.119 42.059 -0.632 0.000 0.933 224 L HN 0.429 nan 8.230 nan 0.000 0.449 225 R N -0.097 120.361 120.500 -0.070 0.000 2.317 225 R HA 0.099 4.438 4.340 -0.001 0.000 0.208 225 R C 0.787 177.100 176.300 0.022 0.000 0.914 225 R CA 0.108 56.230 56.100 0.036 0.000 1.060 225 R CB -0.133 30.208 30.300 0.069 0.000 1.015 225 R HN 0.235 nan 8.270 nan 0.000 0.498 226 S N 1.015 116.693 115.700 -0.037 0.000 2.616 226 S HA 0.249 4.718 4.470 -0.001 0.000 0.277 226 S C 0.874 175.518 174.600 0.072 0.000 1.234 226 S CA -1.103 57.082 58.200 -0.026 0.000 1.028 226 S CB 1.615 64.752 63.200 -0.105 0.000 0.988 226 S HN 0.409 nan 8.310 nan 0.000 0.522 227 R N 0.784 121.325 120.500 0.068 0.000 2.310 227 R HA 0.205 4.545 4.340 -0.001 0.000 0.202 227 R C 1.489 177.914 176.300 0.208 0.000 0.933 227 R CA 0.736 56.921 56.100 0.142 0.000 1.054 227 R CB -1.047 29.209 30.300 -0.072 0.000 0.985 227 R HN 0.698 nan 8.270 nan 0.000 0.489 228 A N 2.512 125.359 122.820 0.045 0.000 2.121 228 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 228 A C 2.123 179.639 177.584 -0.113 0.000 1.154 228 A CA 0.717 52.734 52.037 -0.033 0.000 0.679 228 A CB -0.495 18.439 19.000 -0.109 0.000 0.795 228 A HN 0.520 nan 8.150 nan 0.000 0.458 229 I N -4.896 115.564 120.570 -0.182 0.000 3.428 229 I HA 0.216 4.385 4.170 -0.001 0.000 0.286 229 I C -0.209 175.837 176.117 -0.119 0.000 1.287 229 I CA -0.257 60.784 61.300 -0.432 0.000 1.396 229 I CB -0.243 37.387 38.000 -0.617 0.000 1.062 229 I HN 0.019 nan 8.210 nan 0.000 0.471 230 F N 2.779 122.737 119.950 0.012 0.000 2.412 230 F HA 0.586 5.113 4.527 -0.000 0.000 0.348 230 F C 1.599 177.443 175.800 0.073 0.000 1.102 230 F CA -0.304 57.734 58.000 0.063 0.000 1.196 230 F CB 0.612 39.631 39.000 0.032 0.000 1.144 230 F HN -0.046 nan 8.300 nan 0.000 0.541 231 G N 0.000 108.923 108.800 0.204 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 45.183 45.100 0.138 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925