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_B 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 0.000 174.678 174.700 -0.036 0.000 1.109 5 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 5 T CB 0.000 68.839 68.868 -0.048 0.000 0.612 6 G N 3.768 112.524 108.800 -0.073 0.000 2.314 6 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.292 6 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.292 6 G C -0.158 174.840 174.900 0.164 0.000 1.059 6 G CA 0.453 45.529 45.100 -0.041 0.000 0.982 6 G HN 0.620 nan 8.290 nan 0.000 0.505 7 R N -0.300 120.316 120.500 0.193 0.000 2.679 7 R HA 0.208 4.547 4.340 -0.002 0.000 0.268 7 R C -1.119 175.365 176.300 0.306 0.000 1.044 7 R CA -1.001 55.230 56.100 0.217 0.000 1.105 7 R CB 0.503 30.921 30.300 0.197 0.000 0.989 7 R HN 0.078 nan 8.270 nan 0.000 0.447 8 P HA -0.223 nan 4.420 nan 0.000 0.220 8 P C 0.699 178.020 177.300 0.034 0.000 1.144 8 P CA 1.227 64.386 63.100 0.097 0.000 0.800 8 P CB 0.153 31.907 31.700 0.091 0.000 0.772 9 E N -0.543 119.745 120.200 0.147 0.000 2.478 9 E HA -0.109 4.239 4.350 -0.002 0.000 0.194 9 E C 1.732 178.391 176.600 0.097 0.000 1.045 9 E CA 0.153 56.664 56.400 0.185 0.000 0.868 9 E CB -1.266 28.604 29.700 0.282 0.000 0.885 9 E HN 0.523 nan 8.360 nan 0.000 0.505 10 W N 1.171 122.480 121.300 0.015 0.000 2.342 10 W HA -0.182 4.477 4.660 -0.001 0.000 0.297 10 W C 1.428 177.893 176.519 -0.089 0.000 1.213 10 W CA 0.442 57.775 57.345 -0.020 0.000 1.251 10 W CB -0.745 28.700 29.460 -0.025 0.000 1.136 10 W HN 0.023 nan 8.180 nan 0.000 0.526 11 I N 0.810 120.681 120.570 -1.165 0.000 2.286 11 I HA -0.160 4.009 4.170 -0.002 0.000 0.248 11 I C 2.131 177.832 176.117 -0.692 0.000 1.115 11 I CA 1.433 61.921 61.300 -1.352 0.000 1.392 11 I CB -0.769 36.205 38.000 -1.710 0.000 1.065 11 I HN 0.019 nan 8.210 nan 0.000 0.418 12 W N -1.070 120.124 121.300 -0.177 0.000 2.467 12 W HA -0.098 4.561 4.660 -0.002 0.000 0.275 12 W C 2.106 178.658 176.519 0.055 0.000 1.239 12 W CA -0.315 57.001 57.345 -0.048 0.000 1.266 12 W CB -0.272 29.180 29.460 -0.013 0.000 1.112 12 W HN 0.084 nan 8.180 nan 0.000 0.576 13 L N 0.430 121.809 121.223 0.260 0.000 2.109 13 L HA -0.028 4.311 4.340 -0.002 0.000 0.207 13 L C 2.489 179.508 176.870 0.248 0.000 1.086 13 L CA 1.926 56.952 54.840 0.310 0.000 0.760 13 L CB -1.558 40.618 42.059 0.196 0.000 0.910 13 L HN -0.009 nan 8.230 nan 0.000 0.437 14 A N -1.220 121.716 122.820 0.192 0.000 1.930 14 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 14 A C 2.327 179.968 177.584 0.095 0.000 1.175 14 A CA 1.284 53.425 52.037 0.174 0.000 0.627 14 A CB -0.633 18.526 19.000 0.265 0.000 0.815 14 A HN 0.355 nan 8.150 nan 0.000 0.443 15 L N -0.782 120.478 121.223 0.062 0.000 2.156 15 L HA -0.071 4.267 4.340 -0.002 0.000 0.208 15 L C 2.536 179.404 176.870 -0.004 0.000 1.095 15 L CA 1.228 56.100 54.840 0.054 0.000 0.770 15 L CB -0.528 41.608 42.059 0.129 0.000 0.914 15 L HN 0.485 nan 8.230 nan 0.000 0.439 16 G N -1.301 107.445 108.800 -0.089 0.000 2.402 16 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.216 16 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.216 16 G C 1.450 176.096 174.900 -0.423 0.000 1.162 16 G CA 1.048 45.838 45.100 -0.517 0.000 0.777 16 G HN 0.300 nan 8.290 nan 0.000 0.539 17 T N 1.896 116.371 114.554 -0.131 0.000 2.652 17 T HA -0.039 4.310 4.350 -0.002 0.000 0.267 17 T C 2.842 177.676 174.700 0.223 0.000 1.039 17 T CA 1.710 63.855 62.100 0.075 0.000 1.153 17 T CB -0.533 68.368 68.868 0.055 0.000 0.863 17 T HN 0.364 nan 8.240 nan 0.000 0.428 18 A N 1.467 124.366 122.820 0.132 0.000 1.873 18 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 18 A C 2.348 179.966 177.584 0.058 0.000 1.193 18 A CA 1.604 53.708 52.037 0.112 0.000 0.629 18 A CB -1.059 17.982 19.000 0.068 0.000 0.826 18 A HN 0.496 nan 8.150 nan 0.000 0.447 19 L N -1.231 120.000 121.223 0.013 0.000 2.131 19 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 19 L C 2.775 179.635 176.870 -0.017 0.000 1.092 19 L CA 0.933 55.764 54.840 -0.015 0.000 0.759 19 L CB -0.494 41.550 42.059 -0.025 0.000 0.903 19 L HN 0.353 nan 8.230 nan 0.000 0.435 20 M N -0.454 119.159 119.600 0.022 0.000 2.200 20 M HA -0.033 4.446 4.480 -0.002 0.000 0.265 20 M C 2.385 178.699 176.300 0.023 0.000 1.066 20 M CA 1.636 56.980 55.300 0.072 0.000 1.127 20 M CB -1.650 31.053 32.600 0.173 0.000 1.379 20 M HN 0.270 nan 8.290 nan 0.000 0.420 21 G N 0.499 109.304 108.800 0.009 0.000 2.414 21 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.215 21 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.215 21 G C 1.684 176.437 174.900 -0.244 0.000 1.188 21 G CA 0.414 45.283 45.100 -0.384 0.000 0.783 21 G HN 0.380 nan 8.290 nan 0.000 0.537 22 L N 0.873 122.013 121.223 -0.139 0.000 2.042 22 L HA -0.051 4.288 4.340 -0.002 0.000 0.210 22 L C 3.181 179.955 176.870 -0.161 0.000 1.076 22 L CA 1.192 55.961 54.840 -0.119 0.000 0.749 22 L CB -0.786 41.221 42.059 -0.086 0.000 0.893 22 L HN 0.342 nan 8.230 nan 0.000 0.432 23 G N -0.599 108.070 108.800 -0.219 0.000 2.422 23 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 23 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 23 G C 1.772 176.298 174.900 -0.624 0.000 1.146 23 G CA 0.816 45.635 45.100 -0.468 0.000 0.769 23 G HN 0.474 nan 8.290 nan 0.000 0.547 24 A N 0.769 123.425 122.820 -0.272 0.000 1.858 24 A HA 0.072 4.391 4.320 -0.002 0.000 0.216 24 A C 2.443 179.993 177.584 -0.056 0.000 1.190 24 A CA 1.319 53.293 52.037 -0.105 0.000 0.617 24 A CB -0.517 18.430 19.000 -0.087 0.000 0.827 24 A HN 0.334 nan 8.150 nan 0.000 0.443 25 L N -2.042 119.126 121.223 -0.091 0.000 2.012 25 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 25 L C 2.660 179.560 176.870 0.050 0.000 1.073 25 L CA 2.017 56.840 54.840 -0.029 0.000 0.748 25 L CB -0.729 41.300 42.059 -0.049 0.000 0.891 25 L HN 0.605 nan 8.230 nan 0.000 0.431 26 Y N 0.208 120.452 120.300 -0.094 0.000 2.181 26 Y HA -0.270 4.279 4.550 -0.002 0.000 0.288 26 Y C 2.329 178.342 175.900 0.189 0.000 1.146 26 Y CA 1.258 59.352 58.100 -0.010 0.000 1.164 26 Y CB -0.306 38.103 38.460 -0.084 0.000 0.982 26 Y HN -0.019 nan 8.280 nan 0.000 0.515 27 F N -0.444 119.513 119.950 0.011 0.000 2.146 27 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 27 F C 2.536 178.339 175.800 0.005 0.000 1.096 27 F CA 0.796 58.808 58.000 0.020 0.000 1.275 27 F CB -1.381 37.703 39.000 0.140 0.000 1.008 27 F HN 0.126 nan 8.300 nan 0.000 0.480 28 L N -0.267 121.072 121.223 0.193 0.000 1.989 28 L HA -0.231 4.107 4.340 -0.002 0.000 0.211 28 L C 2.369 179.229 176.870 -0.017 0.000 1.071 28 L CA 1.468 56.355 54.840 0.078 0.000 0.749 28 L CB -0.489 41.599 42.059 0.049 0.000 0.890 28 L HN -0.046 nan 8.230 nan 0.000 0.431 29 V N 0.189 120.087 119.914 -0.026 0.000 2.287 29 V HA -0.349 3.770 4.120 -0.002 0.000 0.248 29 V C 2.552 178.560 176.094 -0.144 0.000 1.053 29 V CA 2.305 64.569 62.300 -0.059 0.000 1.027 29 V CB -0.652 31.166 31.823 -0.009 0.000 0.646 29 V HN 0.477 nan 8.190 nan 0.000 0.447 30 K N 0.033 120.297 120.400 -0.226 0.000 2.103 30 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 30 K C 2.147 178.342 176.600 -0.674 0.000 1.052 30 K CA 1.313 57.398 56.287 -0.338 0.000 0.945 30 K CB -0.448 31.865 32.500 -0.312 0.000 0.722 30 K HN 0.498 nan 8.250 nan 0.000 0.443 31 G N 0.693 109.072 108.800 -0.701 0.000 2.408 31 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 31 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 31 G C 1.295 175.919 174.900 -0.460 0.000 1.150 31 G CA 0.452 44.987 45.100 -0.942 0.000 0.776 31 G HN 0.224 nan 8.290 nan 0.000 0.542 32 M N 1.182 120.631 119.600 -0.251 0.000 2.618 32 M HA 0.166 4.644 4.480 -0.002 0.000 0.240 32 M C 2.327 178.546 176.300 -0.134 0.000 1.123 32 M CA 0.489 55.702 55.300 -0.146 0.000 1.060 32 M CB 0.570 33.120 32.600 -0.082 0.000 1.535 32 M HN 0.276 nan 8.290 nan 0.000 0.507 33 G N -0.332 108.359 108.800 -0.182 0.000 2.719 33 G HA2 0.138 4.097 3.960 -0.002 0.000 0.211 33 G HA3 0.138 4.097 3.960 -0.002 0.000 0.211 33 G C 0.493 175.330 174.900 -0.104 0.000 1.140 33 G CA -0.136 44.892 45.100 -0.119 0.000 0.790 33 G HN 0.184 nan 8.290 nan 0.000 0.529 34 V N 1.920 121.729 119.914 -0.175 0.000 2.686 34 V HA 0.241 4.360 4.120 -0.002 0.000 0.295 34 V C 1.522 177.588 176.094 -0.048 0.000 1.055 34 V CA 0.758 63.000 62.300 -0.097 0.000 1.050 34 V CB 1.608 33.330 31.823 -0.168 0.000 0.984 34 V HN 0.403 nan 8.190 nan 0.000 0.482 35 S N 1.467 117.176 115.700 0.016 0.000 2.497 35 S HA 0.045 4.513 4.470 -0.002 0.000 0.221 35 S C 0.579 175.199 174.600 0.034 0.000 1.037 35 S CA -0.080 58.133 58.200 0.022 0.000 0.920 35 S CB -0.136 63.087 63.200 0.037 0.000 0.800 35 S HN 0.792 nan 8.310 nan 0.000 0.505 36 D N 3.646 124.082 120.400 0.059 0.000 2.487 36 D HA 0.211 4.850 4.640 -0.002 0.000 0.243 36 D C -1.601 174.704 176.300 0.007 0.000 1.154 36 D CA -1.470 52.563 54.000 0.056 0.000 0.876 36 D CB 1.086 41.931 40.800 0.074 0.000 1.161 36 D HN 0.015 nan 8.370 nan 0.000 0.478 37 P HA -0.128 nan 4.420 nan 0.000 0.214 37 P C 0.865 178.160 177.300 -0.009 0.000 1.163 37 P CA 0.886 63.988 63.100 0.003 0.000 0.883 37 P CB 0.194 31.898 31.700 0.007 0.000 0.788 38 D N -0.836 119.565 120.400 0.002 0.000 2.104 38 D HA -0.163 4.476 4.640 -0.002 0.000 0.194 38 D C 1.929 178.268 176.300 0.064 0.000 0.994 38 D CA 1.649 55.656 54.000 0.011 0.000 0.830 38 D CB -0.264 40.585 40.800 0.082 0.000 0.959 38 D HN 0.016 nan 8.370 nan 0.000 0.452 39 A N 1.474 124.278 122.820 -0.027 0.000 1.908 39 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 39 A C 2.115 179.801 177.584 0.169 0.000 1.181 39 A CA 1.288 53.284 52.037 -0.069 0.000 0.627 39 A CB -0.273 18.438 19.000 -0.483 0.000 0.818 39 A HN 0.032 nan 8.150 nan 0.000 0.445 40 K N -0.026 120.427 120.400 0.089 0.000 2.063 40 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 40 K C 2.064 178.719 176.600 0.091 0.000 1.048 40 K CA 1.790 58.136 56.287 0.098 0.000 0.928 40 K CB -0.401 32.111 32.500 0.019 0.000 0.713 40 K HN 0.647 nan 8.250 nan 0.000 0.442 41 K N -0.103 120.297 120.400 -0.000 0.000 2.020 41 K HA -0.164 4.155 4.320 -0.002 0.000 0.212 41 K C 2.164 178.696 176.600 -0.113 0.000 1.050 41 K CA 1.653 57.875 56.287 -0.108 0.000 0.929 41 K CB -0.233 32.121 32.500 -0.244 0.000 0.714 41 K HN -0.056 nan 8.250 nan 0.000 0.443 42 F N -0.113 119.810 119.950 -0.046 0.000 2.171 42 F HA -0.148 4.378 4.527 -0.002 0.000 0.300 42 F C 2.102 177.822 175.800 -0.133 0.000 1.090 42 F CA 1.144 59.081 58.000 -0.105 0.000 1.293 42 F CB -0.564 38.310 39.000 -0.209 0.000 1.013 42 F HN 0.094 nan 8.300 nan 0.000 0.486 43 Y N -0.280 120.068 120.300 0.080 0.000 2.200 43 Y HA -0.162 4.387 4.550 -0.002 0.000 0.290 43 Y C 2.480 178.391 175.900 0.020 0.000 1.137 43 Y CA 1.124 59.223 58.100 -0.002 0.000 1.163 43 Y CB -0.989 37.450 38.460 -0.035 0.000 0.988 43 Y HN 0.006 nan 8.280 nan 0.000 0.518 44 A N -0.093 122.833 122.820 0.178 0.000 1.898 44 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 44 A C 2.237 179.883 177.584 0.105 0.000 1.181 44 A CA 1.714 53.821 52.037 0.116 0.000 0.620 44 A CB -0.972 18.067 19.000 0.065 0.000 0.819 44 A HN 0.461 nan 8.150 nan 0.000 0.442 45 I N -0.483 120.138 120.570 0.086 0.000 2.163 45 I HA -0.195 3.974 4.170 -0.002 0.000 0.240 45 I C 2.406 178.601 176.117 0.130 0.000 1.081 45 I CA 1.760 63.116 61.300 0.095 0.000 1.353 45 I CB -0.693 37.354 38.000 0.078 0.000 1.054 45 I HN 0.229 nan 8.210 nan 0.000 0.407 46 T N -0.268 114.355 114.554 0.116 0.000 2.962 46 T HA -0.111 4.238 4.350 -0.002 0.000 0.270 46 T C 1.792 176.609 174.700 0.195 0.000 1.088 46 T CA 1.590 63.747 62.100 0.096 0.000 1.127 46 T CB -0.265 68.534 68.868 -0.115 0.000 0.883 46 T HN 0.366 nan 8.240 nan 0.000 0.493 47 T N 1.942 116.635 114.554 0.232 0.000 2.937 47 T HA 0.116 4.464 4.350 -0.002 0.000 0.260 47 T C 1.805 176.661 174.700 0.260 0.000 1.051 47 T CA 0.230 62.542 62.100 0.355 0.000 1.141 47 T CB -0.270 68.768 68.868 0.284 0.000 0.879 47 T HN 0.128 nan 8.240 nan 0.000 0.459 48 L N 1.808 123.144 121.223 0.189 0.000 2.083 48 L HA -0.004 4.335 4.340 -0.002 0.000 0.209 48 L C 2.315 179.290 176.870 0.175 0.000 1.083 48 L CA 1.364 56.295 54.840 0.151 0.000 0.752 48 L CB -0.872 41.257 42.059 0.116 0.000 0.899 48 L HN 0.048 nan 8.230 nan 0.000 0.433 49 V N 1.528 121.562 119.914 0.200 0.000 2.231 49 V HA -0.213 3.905 4.120 -0.002 0.000 0.248 49 V C -0.192 176.040 176.094 0.230 0.000 1.054 49 V CA 2.569 64.994 62.300 0.208 0.000 1.015 49 V CB -2.005 29.935 31.823 0.196 0.000 0.638 49 V HN 0.432 nan 8.190 nan 0.000 0.444 50 P HA -0.053 nan 4.420 nan 0.000 0.225 50 P C 1.465 178.899 177.300 0.223 0.000 1.156 50 P CA 1.770 65.011 63.100 0.235 0.000 0.787 50 P CB 0.060 31.889 31.700 0.214 0.000 0.802 51 A N 0.466 123.405 122.820 0.198 0.000 1.902 51 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 51 A C 2.303 180.027 177.584 0.234 0.000 1.181 51 A CA 1.286 53.432 52.037 0.182 0.000 0.623 51 A CB -1.495 17.583 19.000 0.130 0.000 0.818 51 A HN 0.118 nan 8.150 nan 0.000 0.443 52 I N -0.288 120.397 120.570 0.192 0.000 2.252 52 I HA -0.229 3.939 4.170 -0.002 0.000 0.245 52 I C 2.949 179.181 176.117 0.190 0.000 1.102 52 I CA 0.958 62.356 61.300 0.163 0.000 1.385 52 I CB -0.299 37.794 38.000 0.155 0.000 1.064 52 I HN 0.337 nan 8.210 nan 0.000 0.414 53 A N 0.757 123.722 122.820 0.241 0.000 1.908 53 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 53 A C 2.250 180.039 177.584 0.343 0.000 1.181 53 A CA 1.579 53.793 52.037 0.295 0.000 0.627 53 A CB -1.017 18.183 19.000 0.333 0.000 0.818 53 A HN 0.473 nan 8.150 nan 0.000 0.445 54 F N 2.062 122.108 119.950 0.161 0.000 2.069 54 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 54 F C 2.748 178.616 175.800 0.114 0.000 1.113 54 F CA 2.672 60.748 58.000 0.125 0.000 1.214 54 F CB -0.859 38.183 39.000 0.071 0.000 0.978 54 F HN 0.345 nan 8.300 nan 0.000 0.474 55 T N -1.269 113.303 114.554 0.031 0.000 2.720 55 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 55 T C 1.920 176.524 174.700 -0.160 0.000 1.037 55 T CA 1.683 63.712 62.100 -0.118 0.000 1.144 55 T CB -0.463 68.423 68.868 0.031 0.000 0.864 55 T HN 0.252 nan 8.240 nan 0.000 0.444 56 M N -0.233 119.315 119.600 -0.087 0.000 2.156 56 M HA 0.145 4.623 4.480 -0.002 0.000 0.264 56 M C 2.198 178.362 176.300 -0.227 0.000 1.067 56 M CA 1.146 56.345 55.300 -0.168 0.000 1.131 56 M CB -1.318 31.171 32.600 -0.185 0.000 1.368 56 M HN 0.294 nan 8.290 nan 0.000 0.416 57 Y N 0.614 120.800 120.300 -0.191 0.000 2.181 57 Y HA -0.159 4.390 4.550 -0.002 0.000 0.288 57 Y C 2.475 178.250 175.900 -0.208 0.000 1.146 57 Y CA 1.383 59.377 58.100 -0.177 0.000 1.164 57 Y CB -0.387 38.014 38.460 -0.100 0.000 0.982 57 Y HN 0.105 nan 8.280 nan 0.000 0.515 58 L N -1.189 119.925 121.223 -0.181 0.000 2.017 58 L HA -0.293 4.046 4.340 -0.002 0.000 0.208 58 L C 2.387 179.175 176.870 -0.137 0.000 1.073 58 L CA 1.668 56.356 54.840 -0.254 0.000 0.745 58 L CB -0.457 41.277 42.059 -0.541 0.000 0.894 58 L HN 0.171 nan 8.230 nan 0.000 0.432 59 S N -0.337 115.274 115.700 -0.148 0.000 2.359 59 S HA -0.228 4.241 4.470 -0.002 0.000 0.224 59 S C 1.871 176.476 174.600 0.009 0.000 1.035 59 S CA 1.706 59.864 58.200 -0.070 0.000 1.018 59 S CB -0.225 62.892 63.200 -0.138 0.000 0.876 59 S HN 0.367 nan 8.310 nan 0.000 0.448 60 M N 0.392 119.931 119.600 -0.101 0.000 2.117 60 M HA -0.098 4.381 4.480 -0.002 0.000 0.262 60 M C 2.229 178.525 176.300 -0.007 0.000 1.065 60 M CA 1.092 56.337 55.300 -0.092 0.000 1.114 60 M CB -0.499 31.890 32.600 -0.352 0.000 1.361 60 M HN 0.268 nan 8.290 nan 0.000 0.408 61 L N 0.818 122.036 121.223 -0.007 0.000 2.042 61 L HA -0.142 4.196 4.340 -0.002 0.000 0.210 61 L C 1.849 178.742 176.870 0.040 0.000 1.076 61 L CA 1.829 56.701 54.840 0.054 0.000 0.749 61 L CB -0.478 41.619 42.059 0.063 0.000 0.893 61 L HN 0.267 nan 8.230 nan 0.000 0.432 62 L N -0.523 120.729 121.223 0.047 0.000 2.650 62 L HA 0.182 4.521 4.340 -0.002 0.000 0.235 62 L C 1.436 178.337 176.870 0.052 0.000 1.149 62 L CA 0.596 55.480 54.840 0.075 0.000 0.887 62 L CB -0.746 41.397 42.059 0.140 0.000 1.021 62 L HN 0.616 nan 8.230 nan 0.000 0.441 63 G N -1.740 107.064 108.800 0.007 0.000 2.159 63 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.227 63 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.227 63 G C -0.075 174.632 174.900 -0.322 0.000 0.986 63 G CA -0.484 44.527 45.100 -0.147 0.000 0.651 63 G HN 0.233 nan 8.290 nan 0.000 0.523 64 Y N -0.558 119.708 120.300 -0.057 0.000 2.545 64 Y HA 0.516 5.065 4.550 -0.002 0.000 0.324 64 Y C 1.657 177.411 175.900 -0.244 0.000 1.220 64 Y CA 0.198 58.230 58.100 -0.113 0.000 1.290 64 Y CB 1.305 39.693 38.460 -0.121 0.000 1.355 64 Y HN 0.950 nan 8.280 nan 0.000 0.516 65 G N 0.497 109.085 108.800 -0.354 0.000 2.168 65 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.257 65 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.257 65 G C -0.852 173.643 174.900 -0.675 0.000 0.997 65 G CA 0.290 44.737 45.100 -1.088 0.000 0.708 65 G HN 0.485 nan 8.290 nan 0.000 0.520 66 L N 0.450 121.513 121.223 -0.266 0.000 2.362 66 L HA 0.914 5.253 4.340 -0.002 0.000 0.275 66 L C -0.186 176.694 176.870 0.018 0.000 0.998 66 L CA -0.105 54.600 54.840 -0.225 0.000 0.820 66 L CB 2.455 44.289 42.059 -0.374 0.000 1.270 66 L HN 0.201 nan 8.230 nan 0.000 0.415 67 T N 5.384 119.979 114.554 0.068 0.000 2.916 67 T HA 0.572 4.921 4.350 -0.002 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 0.879 69.865 68.868 0.197 0.000 1.129 67 T HN 0.512 nan 8.240 nan 0.000 0.480 68 M N 4.319 123.899 119.600 -0.034 0.000 2.084 68 M HA 0.395 4.874 4.480 -0.002 0.000 0.351 68 M C -0.627 175.643 176.300 -0.050 0.000 1.240 68 M CA -0.561 54.697 55.300 -0.069 0.000 1.083 68 M CB 0.524 33.076 32.600 -0.081 0.000 1.593 68 M HN 0.267 nan 8.290 nan 0.000 0.463 69 V N 7.321 127.207 119.914 -0.046 0.000 2.398 69 V HA 0.455 4.574 4.120 -0.002 0.000 0.286 69 V C -2.020 174.034 176.094 -0.066 0.000 1.026 69 V CA -1.442 60.868 62.300 0.017 0.000 0.868 69 V CB 1.908 33.822 31.823 0.151 0.000 0.982 69 V HN 0.607 nan 8.190 nan 0.000 0.443 70 P HA 0.552 nan 4.420 nan 0.000 0.292 70 P C -1.173 176.140 177.300 0.021 0.000 1.287 70 P CA -0.094 62.944 63.100 -0.104 0.000 0.800 70 P CB 0.955 32.624 31.700 -0.052 0.000 0.945 71 F N -1.789 118.057 119.950 -0.173 0.000 2.843 71 F HA 0.501 5.027 4.527 -0.002 0.000 0.323 71 F C 0.423 176.041 175.800 -0.304 0.000 1.142 71 F CA -0.250 57.601 58.000 -0.249 0.000 0.925 71 F CB -0.074 38.697 39.000 -0.382 0.000 1.277 71 F HN 0.555 nan 8.300 nan 0.000 0.446 72 G N 0.332 109.161 108.800 0.049 0.000 2.168 72 G HA2 0.234 4.193 3.960 -0.002 0.000 0.257 72 G HA3 0.234 4.193 3.960 -0.002 0.000 0.257 72 G C 1.566 176.482 174.900 0.026 0.000 0.997 72 G CA 1.314 46.498 45.100 0.141 0.000 0.708 72 G HN 2.986 nan 8.290 nan 0.000 0.520 73 G N -1.878 106.908 108.800 -0.023 0.000 2.159 73 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.256 73 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.256 73 G C 0.073 174.912 174.900 -0.102 0.000 0.977 73 G CA 1.180 46.257 45.100 -0.038 0.000 0.652 73 G HN 1.024 nan 8.290 nan 0.000 0.531 74 E N -0.809 119.267 120.200 -0.207 0.000 2.339 74 E HA 0.593 4.942 4.350 -0.002 0.000 0.262 74 E C -0.443 175.964 176.600 -0.322 0.000 0.934 74 E CA -1.008 55.243 56.400 -0.249 0.000 0.802 74 E CB 1.076 30.605 29.700 -0.285 0.000 1.275 74 E HN 0.098 nan 8.360 nan 0.000 0.427 75 Q N 1.240 120.888 119.800 -0.254 0.000 2.509 75 Q HA 0.259 4.598 4.340 -0.002 0.000 0.230 75 Q C -1.381 174.453 176.000 -0.276 0.000 1.089 75 Q CA -0.224 55.440 55.803 -0.230 0.000 0.901 75 Q CB -0.146 28.506 28.738 -0.144 0.000 1.208 75 Q HN 0.289 nan 8.270 nan 0.000 0.529 76 N N 4.130 122.581 118.700 -0.416 0.000 2.488 76 N HA 0.274 5.013 4.740 -0.002 0.000 0.274 76 N C -2.493 172.900 175.510 -0.195 0.000 1.111 76 N CA -1.356 51.467 53.050 -0.378 0.000 0.974 76 N CB 0.817 38.888 38.487 -0.693 0.000 1.089 76 N HN 0.306 nan 8.380 nan 0.000 0.465 77 P HA 0.155 nan 4.420 nan 0.000 0.279 77 P C -0.904 176.312 177.300 -0.140 0.000 1.318 77 P CA 0.034 63.033 63.100 -0.168 0.000 0.819 77 P CB 0.502 32.096 31.700 -0.176 0.000 0.927 78 I N 5.132 125.640 120.570 -0.104 0.000 2.382 78 I HA 0.203 4.372 4.170 -0.002 0.000 0.286 78 I C 0.089 176.208 176.117 0.003 0.000 1.002 78 I CA -1.238 60.069 61.300 0.013 0.000 1.135 78 I CB 0.654 38.721 38.000 0.111 0.000 1.288 78 I HN 0.277 nan 8.210 nan 0.000 0.448 79 Y N 6.336 126.683 120.300 0.078 0.000 2.616 79 Y HA 0.045 4.594 4.550 -0.002 0.000 0.350 79 Y C 1.291 177.212 175.900 0.036 0.000 1.119 79 Y CA -0.240 57.836 58.100 -0.040 0.000 1.467 79 Y CB 0.330 38.711 38.460 -0.132 0.000 1.287 79 Y HN 0.630 nan 8.280 nan 0.000 0.504 80 W N 1.043 122.437 121.300 0.157 0.000 2.584 80 W HA 0.061 4.719 4.660 -0.002 0.000 0.264 80 W C 1.176 177.762 176.519 0.112 0.000 1.264 80 W CA 0.828 58.290 57.345 0.195 0.000 1.306 80 W CB -0.815 28.690 29.460 0.076 0.000 1.110 80 W HN 0.540 nan 8.180 nan 0.000 0.606 81 A N 2.159 124.684 122.820 -0.491 0.000 2.032 81 A HA -0.215 4.104 4.320 -0.002 0.000 0.221 81 A C 2.176 179.509 177.584 -0.418 0.000 1.165 81 A CA 1.753 53.452 52.037 -0.565 0.000 0.645 81 A CB -0.812 17.809 19.000 -0.631 0.000 0.807 81 A HN 0.359 nan 8.150 nan 0.000 0.453 82 R N -1.716 118.436 120.500 -0.579 0.000 2.091 82 R HA -0.190 4.149 4.340 -0.002 0.000 0.238 82 R C 1.873 177.351 176.300 -1.370 0.000 1.136 82 R CA 1.974 57.346 56.100 -1.212 0.000 0.959 82 R CB -0.520 28.784 30.300 -1.659 0.000 0.856 82 R HN 0.731 nan 8.270 nan 0.000 0.437 83 Y N -0.015 119.943 120.300 -0.570 0.000 2.373 83 Y HA -0.047 4.501 4.550 -0.002 0.000 0.293 83 Y C 2.424 178.253 175.900 -0.118 0.000 1.129 83 Y CA 0.723 58.684 58.100 -0.232 0.000 1.226 83 Y CB -0.267 38.187 38.460 -0.012 0.000 1.000 83 Y HN 0.118 nan 8.280 nan 0.000 0.549 84 A N -0.224 122.639 122.820 0.072 0.000 2.015 84 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 84 A C 1.972 179.650 177.584 0.158 0.000 1.163 84 A CA 1.755 53.892 52.037 0.167 0.000 0.646 84 A CB -0.495 18.644 19.000 0.231 0.000 0.806 84 A HN 0.429 nan 8.150 nan 0.000 0.448 85 D N -0.926 119.434 120.400 -0.065 0.000 2.107 85 D HA -0.147 4.492 4.640 -0.002 0.000 0.204 85 D C 1.741 178.113 176.300 0.121 0.000 0.978 85 D CA 1.111 55.106 54.000 -0.009 0.000 0.852 85 D CB -0.356 40.290 40.800 -0.257 0.000 1.008 85 D HN 0.500 nan 8.370 nan 0.000 0.458 86 W N 0.991 122.234 121.300 -0.093 0.000 2.350 86 W HA -0.097 4.563 4.660 -0.001 0.000 0.289 86 W C 2.282 178.698 176.519 -0.171 0.000 1.215 86 W CA -0.003 57.236 57.345 -0.177 0.000 1.236 86 W CB -1.481 27.793 29.460 -0.311 0.000 1.130 86 W HN 0.131 nan 8.180 nan 0.000 0.541 87 L N -0.362 120.846 121.223 -0.024 0.000 2.081 87 L HA -0.208 4.130 4.340 -0.002 0.000 0.212 87 L C 1.916 178.523 176.870 -0.440 0.000 1.080 87 L CA 2.051 56.700 54.840 -0.318 0.000 0.754 87 L CB -0.858 40.834 42.059 -0.611 0.000 0.893 87 L HN -0.162 nan 8.230 nan 0.000 0.433 88 F N -2.048 117.965 119.950 0.105 0.000 2.622 88 F HA 0.100 4.625 4.527 -0.002 0.000 0.288 88 F C 2.425 178.283 175.800 0.098 0.000 1.120 88 F CA 0.799 58.855 58.000 0.093 0.000 1.423 88 F CB -1.221 37.828 39.000 0.083 0.000 1.127 88 F HN 0.089 nan 8.300 nan 0.000 0.588 89 T N -2.629 112.086 114.554 0.269 0.000 2.896 89 T HA -0.120 4.229 4.350 -0.002 0.000 0.263 89 T C 2.046 176.819 174.700 0.122 0.000 1.050 89 T CA 1.566 63.785 62.100 0.198 0.000 1.140 89 T CB -1.116 67.879 68.868 0.213 0.000 0.877 89 T HN 0.304 nan 8.240 nan 0.000 0.457 90 T N 0.866 115.457 114.554 0.061 0.000 2.746 90 T HA 0.015 4.364 4.350 -0.002 0.000 0.267 90 T C -0.150 174.669 174.700 0.198 0.000 1.039 90 T CA 1.010 63.138 62.100 0.045 0.000 1.142 90 T CB -1.654 67.087 68.868 -0.212 0.000 0.866 90 T HN 0.370 nan 8.240 nan 0.000 0.444 91 P HA 0.094 nan 4.420 nan 0.000 0.221 91 P C 1.740 179.128 177.300 0.146 0.000 1.150 91 P CA 0.655 63.845 63.100 0.150 0.000 0.800 91 P CB -0.215 31.556 31.700 0.118 0.000 0.787 92 L N -0.971 120.339 121.223 0.146 0.000 2.093 92 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 92 L C 2.809 179.748 176.870 0.115 0.000 1.085 92 L CA 1.104 56.024 54.840 0.134 0.000 0.755 92 L CB -0.860 41.286 42.059 0.144 0.000 0.904 92 L HN -0.107 nan 8.230 nan 0.000 0.435 93 L N -1.097 120.171 121.223 0.074 0.000 2.093 93 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 93 L C 2.466 179.368 176.870 0.053 0.000 1.085 93 L CA 0.674 55.475 54.840 -0.066 0.000 0.755 93 L CB -0.368 41.582 42.059 -0.181 0.000 0.904 93 L HN 0.217 nan 8.230 nan 0.000 0.435 94 L N -0.684 120.599 121.223 0.101 0.000 2.046 94 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 94 L C 2.351 179.335 176.870 0.190 0.000 1.077 94 L CA 1.521 56.416 54.840 0.093 0.000 0.747 94 L CB -0.966 41.145 42.059 0.086 0.000 0.896 94 L HN 0.181 nan 8.230 nan 0.000 0.432 95 L N -0.587 120.739 121.223 0.173 0.000 2.046 95 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 95 L C 2.162 179.157 176.870 0.207 0.000 1.077 95 L CA 1.767 56.706 54.840 0.166 0.000 0.747 95 L CB -0.907 41.220 42.059 0.113 0.000 0.896 95 L HN 0.265 nan 8.230 nan 0.000 0.432 96 D N -0.495 120.063 120.400 0.264 0.000 2.104 96 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 96 D C 2.307 178.894 176.300 0.479 0.000 0.994 96 D CA 1.711 55.959 54.000 0.414 0.000 0.830 96 D CB -0.131 40.984 40.800 0.525 0.000 0.959 96 D HN 0.381 nan 8.370 nan 0.000 0.452 97 L N 0.405 121.911 121.223 0.470 0.000 2.056 97 L HA -0.137 4.201 4.340 -0.002 0.000 0.207 97 L C 2.575 179.722 176.870 0.461 0.000 1.078 97 L CA 1.028 56.188 54.840 0.534 0.000 0.749 97 L CB -0.376 42.026 42.059 0.572 0.000 0.901 97 L HN -0.029 nan 8.230 nan 0.000 0.433 98 A N 0.325 123.426 122.820 0.469 0.000 1.877 98 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 98 A C 2.224 179.793 177.584 -0.025 0.000 1.186 98 A CA 1.400 53.537 52.037 0.166 0.000 0.620 98 A CB -0.750 18.397 19.000 0.245 0.000 0.822 98 A HN 0.352 nan 8.150 nan 0.000 0.443 99 L N -1.150 120.123 121.223 0.084 0.000 2.131 99 L HA -0.173 4.165 4.340 -0.002 0.000 0.210 99 L C 2.518 179.500 176.870 0.187 0.000 1.092 99 L CA 0.753 55.615 54.840 0.037 0.000 0.759 99 L CB -0.524 41.438 42.059 -0.162 0.000 0.903 99 L HN 0.360 nan 8.230 nan 0.000 0.435 100 L N -0.010 121.384 121.223 0.285 0.000 2.046 100 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 100 L C 2.142 178.978 176.870 -0.058 0.000 1.077 100 L CA 1.726 56.670 54.840 0.174 0.000 0.747 100 L CB -0.238 41.901 42.059 0.134 0.000 0.896 100 L HN 0.226 nan 8.230 nan 0.000 0.432 101 V N -4.023 115.739 119.914 -0.253 0.000 3.596 101 V HA 0.271 4.389 4.120 -0.002 0.000 0.289 101 V C 0.666 176.561 176.094 -0.332 0.000 1.336 101 V CA 0.462 62.520 62.300 -0.405 0.000 1.137 101 V CB -0.667 30.698 31.823 -0.763 0.000 0.966 101 V HN 0.556 nan 8.190 nan 0.000 0.428 102 D N 0.475 120.737 120.400 -0.229 0.000 2.746 102 D HA -0.158 4.481 4.640 -0.002 0.000 0.236 102 D C 0.475 176.629 176.300 -0.243 0.000 1.129 102 D CA 0.810 54.702 54.000 -0.179 0.000 0.691 102 D CB -1.109 39.614 40.800 -0.129 0.000 1.077 102 D HN 1.186 nan 8.370 nan 0.000 0.432 103 A N 0.564 123.165 122.820 -0.365 0.000 2.492 103 A HA 0.306 4.625 4.320 -0.002 0.000 0.236 103 A C 0.608 178.085 177.584 -0.178 0.000 1.078 103 A CA 0.483 52.279 52.037 -0.402 0.000 0.773 103 A CB 0.378 19.012 19.000 -0.610 0.000 1.023 103 A HN 0.387 nan 8.150 nan 0.000 0.504 104 D N 0.186 120.518 120.400 -0.113 0.000 2.329 104 D HA 0.104 4.743 4.640 -0.002 0.000 0.246 104 D C 0.974 177.272 176.300 -0.004 0.000 1.111 104 D CA -0.189 53.784 54.000 -0.046 0.000 0.941 104 D CB 1.000 41.785 40.800 -0.024 0.000 1.169 104 D HN 0.718 nan 8.370 nan 0.000 0.441 105 Q N 1.235 121.037 119.800 0.003 0.000 2.096 105 Q HA -0.152 4.187 4.340 -0.002 0.000 0.204 105 Q C 1.936 177.963 176.000 0.045 0.000 0.982 105 Q CA 1.883 57.700 55.803 0.023 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 -0.643 108.183 108.800 0.044 0.000 2.440 106 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 106 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 106 G C 1.337 176.294 174.900 0.095 0.000 1.154 106 G CA 1.319 46.456 45.100 0.061 0.000 0.767 106 G HN 0.362 nan 8.290 nan 0.000 0.552 107 T N 1.433 116.051 114.554 0.106 0.000 2.674 107 T HA -0.063 4.285 4.350 -0.002 0.000 0.265 107 T C 2.391 177.208 174.700 0.195 0.000 1.039 107 T CA 1.101 63.303 62.100 0.170 0.000 1.150 107 T CB -0.192 68.788 68.868 0.186 0.000 0.864 107 T HN 0.250 nan 8.240 nan 0.000 0.427 108 I N 0.778 121.446 120.570 0.164 0.000 2.163 108 I HA -0.167 4.002 4.170 -0.002 0.000 0.243 108 I C 2.487 178.684 176.117 0.134 0.000 1.085 108 I CA 1.204 62.602 61.300 0.163 0.000 1.347 108 I CB -0.473 37.596 38.000 0.115 0.000 1.044 108 I HN 0.199 nan 8.210 nan 0.000 0.408 109 L N 0.731 122.018 121.223 0.107 0.000 2.013 109 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 109 L C 2.813 179.748 176.870 0.108 0.000 1.073 109 L CA 1.924 56.819 54.840 0.091 0.000 0.753 109 L CB -0.407 41.694 42.059 0.070 0.000 0.890 109 L HN 0.283 nan 8.230 nan 0.000 0.432 110 A N -0.412 122.489 122.820 0.134 0.000 1.902 110 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 110 A C 2.173 179.899 177.584 0.236 0.000 1.181 110 A CA 1.487 53.628 52.037 0.174 0.000 0.623 110 A CB -0.656 18.480 19.000 0.227 0.000 0.818 110 A HN 0.480 nan 8.150 nan 0.000 0.443 111 L N -0.631 120.720 121.223 0.213 0.000 2.056 111 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 111 L C 2.523 179.484 176.870 0.153 0.000 1.078 111 L CA 1.072 56.018 54.840 0.177 0.000 0.749 111 L CB -0.367 41.750 42.059 0.096 0.000 0.901 111 L HN 0.262 nan 8.230 nan 0.000 0.433 112 V N -0.193 119.800 119.914 0.132 0.000 2.515 112 V HA -0.180 3.939 4.120 -0.002 0.000 0.250 112 V C 2.533 178.683 176.094 0.094 0.000 1.058 112 V CA 1.827 64.193 62.300 0.111 0.000 1.064 112 V CB -1.069 30.814 31.823 0.100 0.000 0.675 112 V HN 0.574 nan 8.190 nan 0.000 0.461 113 G N -0.323 108.533 108.800 0.093 0.000 2.402 113 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.216 113 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.216 113 G C 1.772 176.711 174.900 0.065 0.000 1.162 113 G CA 0.911 46.050 45.100 0.065 0.000 0.777 113 G HN 0.583 nan 8.290 nan 0.000 0.539 114 A N 0.704 123.589 122.820 0.108 0.000 1.933 114 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 114 A C 2.100 179.753 177.584 0.115 0.000 1.175 114 A CA 2.059 54.169 52.037 0.122 0.000 0.628 114 A CB -0.491 18.695 19.000 0.310 0.000 0.814 114 A HN 0.359 nan 8.150 nan 0.000 0.444 115 D N -0.322 120.154 120.400 0.126 0.000 2.117 115 D HA -0.094 4.545 4.640 -0.002 0.000 0.198 115 D C 2.061 178.393 176.300 0.054 0.000 0.982 115 D CA 1.499 55.564 54.000 0.108 0.000 0.828 115 D CB -0.343 40.536 40.800 0.131 0.000 0.967 115 D HN 0.354 nan 8.370 nan 0.000 0.464 116 G N 1.000 109.825 108.800 0.041 0.000 2.418 116 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 116 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 116 G C 1.982 176.889 174.900 0.012 0.000 1.158 116 G CA 0.469 45.575 45.100 0.011 0.000 0.771 116 G HN 0.332 nan 8.290 nan 0.000 0.545 117 I N 0.308 120.892 120.570 0.023 0.000 2.226 117 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 117 I C 2.775 178.908 176.117 0.028 0.000 1.100 117 I CA 1.350 62.664 61.300 0.024 0.000 1.374 117 I CB -0.226 37.784 38.000 0.017 0.000 1.057 117 I HN 0.243 nan 8.210 nan 0.000 0.413 118 M N 0.902 120.518 119.600 0.027 0.000 2.073 118 M HA -0.256 4.223 4.480 -0.002 0.000 0.258 118 M C 2.216 178.535 176.300 0.032 0.000 1.070 118 M CA 2.116 57.422 55.300 0.011 0.000 1.103 118 M CB -0.014 32.592 32.600 0.009 0.000 1.321 118 M HN 0.083 nan 8.290 nan 0.000 0.405 119 I N 0.159 120.762 120.570 0.056 0.000 2.353 119 I HA -0.098 4.071 4.170 -0.002 0.000 0.248 119 I C 2.661 178.840 176.117 0.105 0.000 1.119 119 I CA 1.447 62.839 61.300 0.154 0.000 1.417 119 I CB -2.325 35.754 38.000 0.130 0.000 1.078 119 I HN 0.454 nan 8.210 nan 0.000 0.421 120 G N 1.370 110.181 108.800 0.017 0.000 2.433 120 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 120 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 120 G C 1.722 176.556 174.900 -0.110 0.000 1.186 120 G CA 1.730 46.798 45.100 -0.053 0.000 0.779 120 G HN 0.461 nan 8.290 nan 0.000 0.543 121 T N -0.856 113.682 114.554 -0.026 0.000 2.867 121 T HA 0.082 4.430 4.350 -0.002 0.000 0.268 121 T C 2.438 177.123 174.700 -0.025 0.000 1.057 121 T CA 1.524 63.641 62.100 0.028 0.000 1.136 121 T CB -0.632 68.407 68.868 0.285 0.000 0.874 121 T HN 0.271 nan 8.240 nan 0.000 0.466 122 G N 1.799 110.597 108.800 -0.004 0.000 2.459 122 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.217 122 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.217 122 G C 1.441 176.271 174.900 -0.117 0.000 1.183 122 G CA 1.071 46.190 45.100 0.032 0.000 0.776 122 G HN 0.470 nan 8.290 nan 0.000 0.552 123 L N 0.759 121.721 121.223 -0.434 0.000 2.017 123 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 123 L C 2.976 179.579 176.870 -0.445 0.000 1.073 123 L CA 1.392 55.742 54.840 -0.818 0.000 0.745 123 L CB -0.588 41.072 42.059 -0.665 0.000 0.894 123 L HN 0.088 nan 8.230 nan 0.000 0.432 124 V N 0.212 119.855 119.914 -0.451 0.000 2.324 124 V HA -0.277 3.842 4.120 -0.002 0.000 0.250 124 V C 2.587 178.370 176.094 -0.518 0.000 1.060 124 V CA 1.929 63.853 62.300 -0.627 0.000 1.042 124 V CB -1.673 29.461 31.823 -1.148 0.000 0.650 124 V HN 0.651 nan 8.190 nan 0.000 0.450 125 G N -0.687 107.951 108.800 -0.269 0.000 2.408 125 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.217 125 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.217 125 G C 1.691 176.747 174.900 0.261 0.000 1.150 125 G CA 0.827 46.007 45.100 0.133 0.000 0.776 125 G HN 0.626 nan 8.290 nan 0.000 0.542 126 A N 0.069 123.070 122.820 0.302 0.000 2.121 126 A HA 0.247 4.566 4.320 -0.002 0.000 0.218 126 A C 2.202 179.816 177.584 0.049 0.000 1.154 126 A CA 0.842 53.046 52.037 0.278 0.000 0.679 126 A CB -0.181 18.990 19.000 0.285 0.000 0.795 126 A HN 0.377 nan 8.150 nan 0.000 0.458 127 L N -1.054 120.139 121.223 -0.050 0.000 2.556 127 L HA 0.073 4.412 4.340 -0.002 0.000 0.226 127 L C 0.417 177.257 176.870 -0.050 0.000 1.089 127 L CA -0.139 54.660 54.840 -0.069 0.000 0.864 127 L CB -0.233 41.733 42.059 -0.154 0.000 1.067 127 L HN 0.076 nan 8.230 nan 0.000 0.477 128 T N 0.906 115.427 114.554 -0.055 0.000 2.934 128 T HA -0.013 4.336 4.350 -0.002 0.000 0.306 128 T C 1.162 175.871 174.700 0.014 0.000 1.042 128 T CA 0.363 62.471 62.100 0.013 0.000 1.145 128 T CB 1.027 69.976 68.868 0.135 0.000 0.982 128 T HN 0.215 nan 8.240 nan 0.000 0.544 129 K N 1.327 121.771 120.400 0.073 0.000 2.323 129 K HA 0.124 4.443 4.320 -0.002 0.000 0.197 129 K C 0.326 176.982 176.600 0.094 0.000 1.043 129 K CA 0.217 56.563 56.287 0.097 0.000 0.997 129 K CB 0.467 33.019 32.500 0.087 0.000 0.807 129 K HN 0.320 nan 8.250 nan 0.000 0.497 130 V N 2.798 122.772 119.914 0.100 0.000 2.408 130 V HA -0.049 4.070 4.120 -0.002 0.000 0.267 130 V C 0.900 177.031 176.094 0.062 0.000 1.047 130 V CA -0.217 62.106 62.300 0.038 0.000 0.937 130 V CB 0.265 32.027 31.823 -0.101 0.000 0.999 130 V HN 0.185 nan 8.190 nan 0.000 0.472 131 Y N 4.818 125.089 120.300 -0.048 0.000 2.040 131 Y HA -0.322 4.227 4.550 -0.002 0.000 0.275 131 Y C 2.729 178.619 175.900 -0.017 0.000 1.171 131 Y CA 2.287 60.341 58.100 -0.077 0.000 1.123 131 Y CB -0.583 37.925 38.460 0.081 0.000 0.963 131 Y HN 0.758 nan 8.280 nan 0.000 0.493 132 S N -0.967 114.864 115.700 0.217 0.000 2.382 132 S HA -0.230 4.239 4.470 -0.002 0.000 0.228 132 S C 1.909 176.721 174.600 0.353 0.000 1.027 132 S CA 1.409 59.757 58.200 0.245 0.000 0.991 132 S CB -1.181 62.054 63.200 0.059 0.000 0.823 132 S HN 0.426 nan 8.310 nan 0.000 0.469 133 Y N 2.378 122.795 120.300 0.194 0.000 2.421 133 Y HA 0.166 4.715 4.550 -0.002 0.000 0.292 133 Y C 2.557 178.602 175.900 0.240 0.000 1.136 133 Y CA -0.033 58.170 58.100 0.172 0.000 1.255 133 Y CB -0.728 37.840 38.460 0.180 0.000 0.991 133 Y HN 0.293 nan 8.280 nan 0.000 0.552 134 R N -1.097 119.583 120.500 0.300 0.000 2.105 134 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 134 R C 1.745 178.175 176.300 0.217 0.000 1.135 134 R CA 1.607 57.818 56.100 0.185 0.000 0.967 134 R CB -0.554 29.619 30.300 -0.211 0.000 0.861 134 R HN 0.244 nan 8.270 nan 0.000 0.442 135 F N -0.393 119.791 119.950 0.389 0.000 2.456 135 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 135 F C 2.191 178.198 175.800 0.346 0.000 1.104 135 F CA 0.387 58.607 58.000 0.366 0.000 1.435 135 F CB -0.315 38.804 39.000 0.199 0.000 1.078 135 F HN -0.232 nan 8.300 nan 0.000 0.546 136 V N -1.252 118.875 119.914 0.354 0.000 2.307 136 V HA -0.284 3.835 4.120 -0.002 0.000 0.245 136 V C 2.041 178.119 176.094 -0.026 0.000 1.045 136 V CA 1.678 64.029 62.300 0.085 0.000 1.024 136 V CB -0.790 30.958 31.823 -0.125 0.000 0.651 136 V HN 0.384 nan 8.190 nan 0.000 0.449 137 W N -1.056 120.313 121.300 0.116 0.000 2.358 137 W HA -0.197 4.462 4.660 -0.002 0.000 0.303 137 W C 2.461 178.965 176.519 -0.024 0.000 1.208 137 W CA 1.303 58.662 57.345 0.025 0.000 1.274 137 W CB -0.636 28.834 29.460 0.016 0.000 1.138 137 W HN 0.388 nan 8.180 nan 0.000 0.515 138 W N 1.309 122.617 121.300 0.014 0.000 2.338 138 W HA -0.273 4.386 4.660 -0.002 0.000 0.304 138 W C 2.323 178.792 176.519 -0.083 0.000 1.212 138 W CA 3.005 60.195 57.345 -0.258 0.000 1.264 138 W CB -0.729 28.520 29.460 -0.352 0.000 1.142 138 W HN -0.124 nan 8.180 nan 0.000 0.512 139 A N 0.508 123.362 122.820 0.056 0.000 1.902 139 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 139 A C 2.035 179.468 177.584 -0.253 0.000 1.181 139 A CA 2.168 54.102 52.037 -0.172 0.000 0.623 139 A CB -1.037 18.024 19.000 0.103 0.000 0.818 139 A HN 0.426 nan 8.150 nan 0.000 0.443 140 I N -0.878 119.605 120.570 -0.145 0.000 2.315 140 I HA -0.180 3.989 4.170 -0.002 0.000 0.248 140 I C 2.788 178.829 176.117 -0.126 0.000 1.117 140 I CA 1.362 62.590 61.300 -0.119 0.000 1.404 140 I CB -0.275 37.679 38.000 -0.077 0.000 1.071 140 I HN 0.403 nan 8.210 nan 0.000 0.419 141 S N 0.323 115.932 115.700 -0.152 0.000 2.368 141 S HA -0.184 4.284 4.470 -0.002 0.000 0.225 141 S C 2.081 176.537 174.600 -0.241 0.000 1.030 141 S CA 2.254 60.356 58.200 -0.163 0.000 0.999 141 S CB -0.322 62.764 63.200 -0.189 0.000 0.844 141 S HN 0.426 nan 8.310 nan 0.000 0.459 142 T N 1.967 116.255 114.554 -0.444 0.000 2.821 142 T HA 0.061 4.410 4.350 -0.002 0.000 0.267 142 T C 2.082 176.652 174.700 -0.215 0.000 1.046 142 T CA 1.211 63.058 62.100 -0.422 0.000 1.139 142 T CB -0.676 67.734 68.868 -0.764 0.000 0.871 142 T HN 0.522 nan 8.240 nan 0.000 0.454 143 A N 1.499 124.203 122.820 -0.194 0.000 1.940 143 A HA 0.117 4.435 4.320 -0.002 0.000 0.219 143 A C 2.629 180.202 177.584 -0.018 0.000 1.176 143 A CA 1.834 53.813 52.037 -0.095 0.000 0.631 143 A CB -1.044 17.898 19.000 -0.098 0.000 0.814 143 A HN 0.511 nan 8.150 nan 0.000 0.446 144 A N -0.742 122.065 122.820 -0.022 0.000 1.898 144 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 144 A C 2.262 179.921 177.584 0.125 0.000 1.181 144 A CA 1.771 53.841 52.037 0.055 0.000 0.620 144 A CB -0.509 18.506 19.000 0.025 0.000 0.819 144 A HN 0.608 nan 8.150 nan 0.000 0.442 145 M N -0.432 119.205 119.600 0.061 0.000 2.175 145 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 145 M C 1.751 178.115 176.300 0.106 0.000 1.063 145 M CA 1.533 56.898 55.300 0.108 0.000 1.119 145 M CB -0.282 32.360 32.600 0.071 0.000 1.377 145 M HN 0.413 nan 8.290 nan 0.000 0.415 146 L N -0.781 120.487 121.223 0.075 0.000 2.141 146 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 146 L C 2.524 179.473 176.870 0.130 0.000 1.094 146 L CA 1.111 56.002 54.840 0.084 0.000 0.763 146 L CB -0.998 41.091 42.059 0.051 0.000 0.908 146 L HN 0.373 nan 8.230 nan 0.000 0.437 147 Y N 1.015 121.338 120.300 0.038 0.000 2.163 147 Y HA -0.222 4.327 4.550 -0.002 0.000 0.288 147 Y C 2.346 178.304 175.900 0.096 0.000 1.136 147 Y CA 1.365 59.495 58.100 0.049 0.000 1.147 147 Y CB -0.229 38.233 38.460 0.004 0.000 0.987 147 Y HN -0.014 nan 8.280 nan 0.000 0.509 148 I N -0.054 120.467 120.570 -0.082 0.000 2.163 148 I HA -0.355 3.813 4.170 -0.002 0.000 0.243 148 I C 2.395 178.376 176.117 -0.226 0.000 1.085 148 I CA 1.567 62.751 61.300 -0.194 0.000 1.347 148 I CB -0.544 37.452 38.000 -0.007 0.000 1.044 148 I HN 0.261 nan 8.210 nan 0.000 0.408 149 L N -0.692 120.469 121.223 -0.103 0.000 2.083 149 L HA -0.253 4.086 4.340 -0.002 0.000 0.209 149 L C 2.701 179.575 176.870 0.007 0.000 1.083 149 L CA 1.497 56.283 54.840 -0.090 0.000 0.752 149 L CB -0.814 41.227 42.059 -0.029 0.000 0.899 149 L HN 0.268 nan 8.230 nan 0.000 0.433 150 Y N 0.468 120.743 120.300 -0.041 0.000 2.145 150 Y HA -0.256 4.293 4.550 -0.002 0.000 0.286 150 Y C 2.487 178.451 175.900 0.107 0.000 1.145 150 Y CA 1.754 59.919 58.100 0.110 0.000 1.148 150 Y CB -0.242 38.230 38.460 0.020 0.000 0.981 150 Y HN -0.189 nan 8.280 nan 0.000 0.507 151 V N -0.136 119.780 119.914 0.003 0.000 2.287 151 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 151 V C 2.328 178.339 176.094 -0.139 0.000 1.053 151 V CA 1.808 64.054 62.300 -0.090 0.000 1.027 151 V CB -0.806 30.816 31.823 -0.335 0.000 0.646 151 V HN 0.370 nan 8.190 nan 0.000 0.447 152 L N -1.333 119.718 121.223 -0.287 0.000 2.083 152 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 152 L C 2.042 178.940 176.870 0.047 0.000 1.083 152 L CA 1.979 56.643 54.840 -0.294 0.000 0.752 152 L CB -0.842 41.017 42.059 -0.332 0.000 0.899 152 L HN 0.368 nan 8.230 nan 0.000 0.433 153 F N -2.047 117.812 119.950 -0.152 0.000 2.179 153 F HA -0.136 4.390 4.527 -0.002 0.000 0.292 153 F C 2.049 177.643 175.800 -0.345 0.000 1.089 153 F CA 1.088 58.944 58.000 -0.241 0.000 1.295 153 F CB -0.026 38.779 39.000 -0.326 0.000 1.041 153 F HN -0.031 nan 8.300 nan 0.000 0.487 154 F N -0.183 119.647 119.950 -0.201 0.000 2.220 154 F HA 0.179 4.705 4.527 -0.002 0.000 0.290 154 F C 2.476 178.206 175.800 -0.116 0.000 1.080 154 F CA 1.147 58.981 58.000 -0.277 0.000 1.318 154 F CB -1.196 37.480 39.000 -0.540 0.000 1.063 154 F HN -0.033 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 -0.199 3.760 3.960 -0.002 0.000 0.215 155 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.215 155 G C 1.514 176.543 174.900 0.215 0.000 1.258 155 G CA 0.571 45.797 45.100 0.209 0.000 0.811 155 G HN 0.106 nan 8.290 nan 0.000 0.557 156 F N 1.723 121.639 119.950 -0.056 0.000 2.043 156 F HA -0.149 4.377 4.527 -0.002 0.000 0.297 156 F C 3.219 178.870 175.800 -0.248 0.000 1.118 156 F CA 1.739 59.629 58.000 -0.183 0.000 1.202 156 F CB -1.263 37.679 39.000 -0.097 0.000 0.965 156 F HN 0.080 nan 8.300 nan 0.000 0.482 157 T N -1.159 113.537 114.554 0.237 0.000 2.721 157 T HA -0.275 4.074 4.350 -0.002 0.000 0.268 157 T C 2.308 176.986 174.700 -0.036 0.000 1.038 157 T CA 1.742 63.961 62.100 0.197 0.000 1.145 157 T CB -0.690 68.122 68.868 -0.094 0.000 0.858 157 T HN 0.279 nan 8.240 nan 0.000 0.459 158 S N 0.280 115.939 115.700 -0.068 0.000 2.368 158 S HA -0.066 4.403 4.470 -0.002 0.000 0.225 158 S C 2.040 176.582 174.600 -0.097 0.000 1.030 158 S CA 1.279 59.435 58.200 -0.073 0.000 0.999 158 S CB -0.187 62.993 63.200 -0.034 0.000 0.844 158 S HN 0.444 nan 8.310 nan 0.000 0.459 159 K N 0.228 120.541 120.400 -0.146 0.000 2.296 159 K HA 0.187 4.506 4.320 -0.002 0.000 0.200 159 K C 1.818 178.281 176.600 -0.228 0.000 1.048 159 K CA 0.712 56.882 56.287 -0.195 0.000 0.966 159 K CB -0.224 32.113 32.500 -0.272 0.000 0.754 159 K HN 0.396 nan 8.250 nan 0.000 0.466 160 A N 0.874 123.530 122.820 -0.273 0.000 2.209 160 A HA -0.068 4.251 4.320 -0.002 0.000 0.212 160 A C 1.229 178.746 177.584 -0.110 0.000 1.158 160 A CA 0.948 52.838 52.037 -0.245 0.000 0.742 160 A CB -0.082 18.762 19.000 -0.260 0.000 0.790 160 A HN 0.189 nan 8.150 nan 0.000 0.472 161 E N 0.130 120.273 120.200 -0.095 0.000 2.481 161 E HA -0.041 4.308 4.350 -0.002 0.000 0.195 161 E C 1.713 178.276 176.600 -0.061 0.000 1.047 161 E CA 0.985 57.347 56.400 -0.063 0.000 0.867 161 E CB -0.155 29.511 29.700 -0.057 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 -0.077 0.000 2.556 162 S HA 0.171 4.640 4.470 -0.002 0.000 0.216 162 S C 1.027 175.591 174.600 -0.060 0.000 0.970 162 S CA -0.264 57.897 58.200 -0.065 0.000 0.912 162 S CB 0.224 63.380 63.200 -0.074 0.000 0.790 162 S HN -0.075 nan 8.310 nan 0.000 0.504 163 M N 1.842 121.402 119.600 -0.067 0.000 2.369 163 M HA 0.507 4.986 4.480 -0.002 0.000 0.291 163 M C 0.455 176.733 176.300 -0.036 0.000 1.178 163 M CA -0.451 54.816 55.300 -0.054 0.000 0.996 163 M CB 0.235 32.794 32.600 -0.067 0.000 1.472 163 M HN 0.044 nan 8.290 nan 0.000 0.496 164 R N 1.797 122.281 120.500 -0.026 0.000 2.539 164 R HA 0.195 4.534 4.340 -0.002 0.000 0.275 164 R C -1.493 174.796 176.300 -0.019 0.000 1.077 164 R CA -1.466 54.622 56.100 -0.020 0.000 1.097 164 R CB -0.180 30.111 30.300 -0.016 0.000 1.018 164 R HN 0.391 nan 8.270 nan 0.000 0.483 165 P HA -0.248 nan 4.420 nan 0.000 0.217 165 P C 0.925 178.216 177.300 -0.015 0.000 1.151 165 P CA 1.390 64.481 63.100 -0.016 0.000 0.849 165 P CB 0.405 32.094 31.700 -0.018 0.000 0.787 166 E N 0.616 120.805 120.200 -0.018 0.000 2.077 166 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 166 E C 1.896 178.484 176.600 -0.020 0.000 0.989 166 E CA 1.365 57.752 56.400 -0.022 0.000 0.800 166 E CB -1.343 28.343 29.700 -0.024 0.000 0.746 166 E HN 0.067 nan 8.360 nan 0.000 0.452 167 V N 0.784 120.688 119.914 -0.016 0.000 2.407 167 V HA -0.078 4.041 4.120 -0.002 0.000 0.245 167 V C 2.441 178.549 176.094 0.023 0.000 1.041 167 V CA 1.522 63.814 62.300 -0.014 0.000 1.040 167 V CB -0.881 30.928 31.823 -0.023 0.000 0.671 167 V HN 0.434 nan 8.190 nan 0.000 0.455 168 A N 1.002 123.835 122.820 0.022 0.000 1.902 168 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 168 A C 2.533 180.165 177.584 0.080 0.000 1.181 168 A CA 2.233 54.309 52.037 0.065 0.000 0.623 168 A CB -0.716 18.297 19.000 0.022 0.000 0.818 168 A HN 0.666 nan 8.150 nan 0.000 0.443 169 S N -1.091 114.621 115.700 0.020 0.000 2.402 169 S HA -0.121 4.347 4.470 -0.002 0.000 0.229 169 S C 1.807 176.390 174.600 -0.029 0.000 1.021 169 S CA 1.765 59.959 58.200 -0.010 0.000 0.974 169 S CB -1.010 62.176 63.200 -0.023 0.000 0.800 169 S HN 0.468 nan 8.310 nan 0.000 0.484 170 T N 1.830 116.371 114.554 -0.022 0.000 2.812 170 T HA 0.066 4.415 4.350 -0.002 0.000 0.264 170 T C 1.282 175.946 174.700 -0.059 0.000 1.042 170 T CA 1.246 63.308 62.100 -0.064 0.000 1.140 170 T CB -0.526 68.290 68.868 -0.085 0.000 0.870 170 T HN 0.476 nan 8.240 nan 0.000 0.445 171 F N 3.483 123.369 119.950 -0.107 0.000 2.134 171 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 171 F C 2.269 178.032 175.800 -0.063 0.000 1.097 171 F CA 1.361 59.315 58.000 -0.077 0.000 1.264 171 F CB -0.415 38.561 39.000 -0.041 0.000 1.001 171 F HN 0.088 nan 8.300 nan 0.000 0.479 172 K N 0.289 120.505 120.400 -0.308 0.000 2.044 172 K HA -0.176 4.143 4.320 -0.002 0.000 0.210 172 K C 1.839 178.244 176.600 -0.325 0.000 1.049 172 K CA 2.330 58.399 56.287 -0.364 0.000 0.927 172 K CB -1.385 31.027 32.500 -0.147 0.000 0.713 172 K HN 0.282 nan 8.250 nan 0.000 0.443 173 V N 2.258 122.040 119.914 -0.221 0.000 2.261 173 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 173 V C 2.598 178.573 176.094 -0.200 0.000 1.047 173 V CA 1.767 63.965 62.300 -0.171 0.000 1.015 173 V CB -0.523 31.220 31.823 -0.134 0.000 0.642 173 V HN 0.306 nan 8.190 nan 0.000 0.446 174 L N -0.357 120.704 121.223 -0.271 0.000 2.046 174 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 174 L C 2.767 179.529 176.870 -0.180 0.000 1.077 174 L CA 1.868 56.547 54.840 -0.267 0.000 0.747 174 L CB -0.680 41.139 42.059 -0.401 0.000 0.896 174 L HN 0.305 nan 8.230 nan 0.000 0.432 175 R N 0.856 121.095 120.500 -0.434 0.000 2.083 175 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 175 R C 1.953 178.114 176.300 -0.232 0.000 1.137 175 R CA 2.147 57.973 56.100 -0.456 0.000 0.951 175 R CB -0.343 29.437 30.300 -0.867 0.000 0.851 175 R HN 0.494 nan 8.270 nan 0.000 0.434 176 N N -0.359 118.223 118.700 -0.197 0.000 2.069 176 N HA -0.163 4.575 4.740 -0.002 0.000 0.191 176 N C 1.851 177.334 175.510 -0.044 0.000 1.031 176 N CA 1.513 54.506 53.050 -0.095 0.000 0.852 176 N CB -0.051 38.388 38.487 -0.081 0.000 1.018 176 N HN 0.030 nan 8.380 nan 0.000 0.423 177 V N 1.173 121.076 119.914 -0.018 0.000 2.392 177 V HA -0.230 3.889 4.120 -0.002 0.000 0.249 177 V C 2.199 178.359 176.094 0.111 0.000 1.059 177 V CA 1.776 64.115 62.300 0.066 0.000 1.051 177 V CB -0.828 31.062 31.823 0.112 0.000 0.658 177 V HN 0.419 nan 8.190 nan 0.000 0.455 178 T N -0.155 114.430 114.554 0.052 0.000 2.737 178 T HA -0.155 4.194 4.350 -0.002 0.000 0.265 178 T C 1.974 176.597 174.700 -0.129 0.000 1.038 178 T CA 1.620 63.665 62.100 -0.091 0.000 1.144 178 T CB -0.264 68.391 68.868 -0.355 0.000 0.866 178 T HN 0.276 nan 8.240 nan 0.000 0.434 179 V N 1.352 121.192 119.914 -0.123 0.000 2.287 179 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 179 V C 2.677 178.794 176.094 0.039 0.000 1.053 179 V CA 1.430 63.688 62.300 -0.071 0.000 1.027 179 V CB -0.690 31.073 31.823 -0.101 0.000 0.646 179 V HN 0.319 nan 8.190 nan 0.000 0.447 180 V N -0.397 119.546 119.914 0.048 0.000 2.307 180 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 180 V C 2.255 178.438 176.094 0.147 0.000 1.045 180 V CA 1.926 64.270 62.300 0.074 0.000 1.024 180 V CB -0.520 31.332 31.823 0.049 0.000 0.651 180 V HN 0.420 nan 8.190 nan 0.000 0.449 181 L N -1.831 119.527 121.223 0.226 0.000 2.027 181 L HA -0.153 4.186 4.340 -0.002 0.000 0.206 181 L C 2.522 179.680 176.870 0.481 0.000 1.074 181 L CA 1.798 56.827 54.840 0.316 0.000 0.745 181 L CB -0.635 41.657 42.059 0.389 0.000 0.898 181 L HN 0.379 nan 8.230 nan 0.000 0.433 182 W N 0.438 121.844 121.300 0.177 0.000 2.338 182 W HA -0.155 4.504 4.660 -0.002 0.000 0.304 182 W C 2.911 179.536 176.519 0.178 0.000 1.212 182 W CA 1.144 58.582 57.345 0.155 0.000 1.264 182 W CB -1.113 28.335 29.460 -0.021 0.000 1.142 182 W HN 0.029 nan 8.180 nan 0.000 0.512 183 S N -0.020 115.880 115.700 0.333 0.000 2.419 183 S HA -0.170 4.299 4.470 -0.002 0.000 0.235 183 S C 1.985 176.702 174.600 0.195 0.000 1.019 183 S CA 1.399 59.724 58.200 0.207 0.000 0.982 183 S CB -0.663 62.613 63.200 0.126 0.000 0.789 183 S HN 0.269 nan 8.310 nan 0.000 0.490 184 A N 0.091 123.022 122.820 0.185 0.000 1.968 184 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 184 A C 1.738 179.377 177.584 0.091 0.000 1.169 184 A CA 0.807 52.894 52.037 0.084 0.000 0.638 184 A CB -0.732 18.251 19.000 -0.029 0.000 0.812 184 A HN 0.504 nan 8.150 nan 0.000 0.446 185 Y N 0.846 121.207 120.300 0.101 0.000 2.128 185 Y HA -0.165 4.384 4.550 -0.002 0.000 0.284 185 Y C 0.051 176.144 175.900 0.322 0.000 1.154 185 Y CA 2.309 60.517 58.100 0.181 0.000 1.149 185 Y CB -1.349 37.079 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 0.218 186 P C 1.679 179.400 177.300 0.701 0.000 1.149 186 P CA 1.691 65.144 63.100 0.588 0.000 0.817 186 P CB -0.023 31.874 31.700 0.328 0.000 0.785 187 V N 0.263 120.433 119.914 0.427 0.000 2.358 187 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 187 V C 2.874 179.100 176.094 0.220 0.000 1.047 187 V CA 1.533 64.010 62.300 0.296 0.000 1.035 187 V CB -1.150 30.775 31.823 0.169 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 0.149 0.000 2.343 188 V HA -0.296 3.822 4.120 -0.002 0.000 0.247 188 V C 2.013 178.211 176.094 0.173 0.000 1.051 188 V CA 2.366 64.647 62.300 -0.032 0.000 1.036 188 V CB -0.761 30.783 31.823 -0.465 0.000 0.654 188 V HN 0.750 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 -0.220 4.439 4.660 -0.002 0.000 0.309 189 W C 2.254 178.891 176.519 0.198 0.000 1.206 189 W CA 1.695 59.277 57.345 0.394 0.000 1.284 189 W CB -0.217 29.599 29.460 0.593 0.000 1.145 189 W HN 0.177 nan 8.180 nan 0.000 0.502 190 L N 1.278 122.830 121.223 0.548 0.000 2.046 190 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 190 L C 2.205 179.164 176.870 0.149 0.000 1.077 190 L CA 2.311 57.282 54.840 0.218 0.000 0.747 190 L CB -0.868 41.144 42.059 -0.079 0.000 0.896 190 L HN 0.316 nan 8.230 nan 0.000 0.432 191 I N -4.194 116.442 120.570 0.110 0.000 3.860 191 I HA 0.366 4.535 4.170 -0.002 0.000 0.319 191 I C 1.236 177.379 176.117 0.043 0.000 1.279 191 I CA 0.222 61.559 61.300 0.061 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 0.776 109.595 108.800 0.032 0.000 2.630 192 G HA2 0.203 4.162 3.960 -0.002 0.000 0.223 192 G HA3 0.203 4.162 3.960 -0.002 0.000 0.223 192 G C 0.579 175.477 174.900 -0.003 0.000 1.434 192 G CA 0.151 45.254 45.100 0.006 0.000 1.057 192 G HN 0.139 nan 8.290 nan 0.000 0.570 193 S N -0.174 115.528 115.700 0.004 0.000 2.399 193 S HA -0.091 4.377 4.470 -0.002 0.000 0.231 193 S C 2.158 176.730 174.600 -0.047 0.000 1.022 193 S CA 1.728 59.932 58.200 0.006 0.000 0.983 193 S CB -0.171 63.054 63.200 0.041 0.000 0.803 193 S HN 0.561 nan 8.310 nan 0.000 0.480 194 E N 0.571 120.589 120.200 -0.303 0.000 2.285 194 E HA 0.160 4.509 4.350 -0.002 0.000 0.194 194 E C 1.497 177.584 176.600 -0.856 0.000 0.997 194 E CA 0.682 56.655 56.400 -0.712 0.000 0.845 194 E CB -0.255 28.475 29.700 -1.616 0.000 0.782 194 E HN 0.467 nan 8.360 nan 0.000 0.491 195 G N -0.220 108.294 108.800 -0.475 0.000 3.434 195 G HA2 0.362 4.321 3.960 -0.002 0.000 0.197 195 G HA3 0.362 4.321 3.960 -0.002 0.000 0.197 195 G C 1.105 176.200 174.900 0.326 0.000 1.559 195 G CA 0.020 45.069 45.100 -0.084 0.000 0.852 195 G HN 0.177 nan 8.290 nan 0.000 0.682 196 A N -0.755 122.279 122.820 0.357 0.000 2.131 196 A HA 0.329 4.648 4.320 -0.002 0.000 0.220 196 A C 2.073 179.801 177.584 0.240 0.000 1.158 196 A CA 1.925 54.142 52.037 0.299 0.000 0.665 196 A CB -1.052 18.029 19.000 0.136 0.000 0.795 196 A HN 2.293 nan 8.150 nan 0.000 0.460 197 G N -1.228 107.676 108.800 0.174 0.000 2.221 197 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.265 197 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.265 197 G C 0.612 175.558 174.900 0.076 0.000 1.041 197 G CA 0.634 45.803 45.100 0.115 0.000 0.807 197 G HN 0.502 nan 8.290 nan 0.000 0.502 198 I N -0.878 119.729 120.570 0.062 0.000 2.385 198 I HA 0.030 4.199 4.170 -0.002 0.000 0.244 198 I C 1.402 177.532 176.117 0.021 0.000 1.089 198 I CA 0.586 61.909 61.300 0.037 0.000 1.410 198 I CB -0.113 37.904 38.000 0.028 0.000 1.117 198 I HN 0.071 nan 8.210 nan 0.000 0.429 199 V N 4.142 124.063 119.914 0.012 0.000 2.488 199 V HA 0.164 4.283 4.120 -0.002 0.000 0.277 199 V C -1.930 174.169 176.094 0.008 0.000 1.046 199 V CA -1.503 60.794 62.300 -0.004 0.000 0.986 199 V CB 0.321 32.124 31.823 -0.033 0.000 0.989 199 V HN 0.125 nan 8.190 nan 0.000 0.475 200 P HA 0.019 nan 4.420 nan 0.000 0.269 200 P C 0.794 178.124 177.300 0.051 0.000 1.215 200 P CA -0.353 62.767 63.100 0.033 0.000 0.780 200 P CB 1.124 32.846 31.700 0.036 0.000 0.898 201 L N 2.891 124.161 121.223 0.077 0.000 2.043 201 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 201 L C 2.304 179.271 176.870 0.162 0.000 1.075 201 L CA 2.254 57.173 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 0.500 nan 8.230 nan 0.000 0.432 202 N N 0.134 118.930 118.700 0.160 0.000 2.069 202 N HA -0.269 4.470 4.740 -0.002 0.000 0.191 202 N C 1.958 177.572 175.510 0.173 0.000 1.031 202 N CA 2.540 55.728 53.050 0.230 0.000 0.852 202 N CB -0.885 37.728 38.487 0.210 0.000 1.018 202 N HN 0.527 nan 8.380 nan 0.000 0.423 203 I N 1.335 121.942 120.570 0.062 0.000 2.252 203 I HA -0.196 3.973 4.170 -0.002 0.000 0.245 203 I C 2.804 178.841 176.117 -0.132 0.000 1.102 203 I CA 1.293 62.550 61.300 -0.071 0.000 1.385 203 I CB -0.379 37.589 38.000 -0.054 0.000 1.064 203 I HN 0.305 nan 8.210 nan 0.000 0.414 204 E N 0.897 121.064 120.200 -0.054 0.000 2.085 204 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 204 E C 1.981 178.563 176.600 -0.030 0.000 0.994 204 E CA 2.015 58.361 56.400 -0.089 0.000 0.801 204 E CB 0.024 29.734 29.700 0.016 0.000 0.743 204 E HN 0.375 nan 8.360 nan 0.000 0.453 205 T N 1.573 116.189 114.554 0.103 0.000 2.788 205 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 205 T C 1.753 176.491 174.700 0.063 0.000 1.044 205 T CA 1.166 63.383 62.100 0.194 0.000 1.139 205 T CB -0.289 68.728 68.868 0.248 0.000 0.867 205 T HN 0.224 nan 8.240 nan 0.000 0.454 206 L N 1.159 122.215 121.223 -0.277 0.000 2.017 206 L HA 0.036 4.375 4.340 -0.002 0.000 0.208 206 L C 2.066 178.708 176.870 -0.379 0.000 1.073 206 L CA 1.677 56.094 54.840 -0.705 0.000 0.745 206 L CB -0.898 40.411 42.059 -1.251 0.000 0.894 206 L HN 0.226 nan 8.230 nan 0.000 0.432 207 L N -1.642 119.394 121.223 -0.311 0.000 2.056 207 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 207 L C 2.493 179.246 176.870 -0.194 0.000 1.078 207 L CA 1.091 55.755 54.840 -0.294 0.000 0.749 207 L CB -0.720 41.108 42.059 -0.384 0.000 0.901 207 L HN 0.209 nan 8.230 nan 0.000 0.433 208 F N 0.567 120.486 119.950 -0.052 0.000 2.186 208 F HA -0.220 4.305 4.527 -0.002 0.000 0.299 208 F C 2.567 178.456 175.800 0.149 0.000 1.090 208 F CA 1.583 59.612 58.000 0.048 0.000 1.307 208 F CB -0.688 38.422 39.000 0.184 0.000 1.019 208 F HN 0.152 nan 8.300 nan 0.000 0.489 209 M N -1.193 118.604 119.600 0.328 0.000 2.175 209 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 209 M C 1.671 178.046 176.300 0.124 0.000 1.063 209 M CA 1.770 57.231 55.300 0.268 0.000 1.119 209 M CB -1.140 31.578 32.600 0.197 0.000 1.377 209 M HN -0.127 nan 8.290 nan 0.000 0.415 210 V N 1.140 121.074 119.914 0.034 0.000 2.358 210 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 210 V C 2.565 178.685 176.094 0.043 0.000 1.047 210 V CA 1.735 64.034 62.300 -0.001 0.000 1.035 210 V CB -0.801 30.974 31.823 -0.080 0.000 0.658 210 V HN 0.578 nan 8.190 nan 0.000 0.452 211 L N -0.468 120.775 121.223 0.033 0.000 2.044 211 L HA -0.123 4.216 4.340 -0.002 0.000 0.205 211 L C 2.414 179.430 176.870 0.242 0.000 1.075 211 L CA 1.443 56.310 54.840 0.046 0.000 0.747 211 L CB -0.736 41.145 42.059 -0.297 0.000 0.903 211 L HN 0.300 nan 8.230 nan 0.000 0.435 212 D N -0.077 120.524 120.400 0.334 0.000 2.084 212 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 212 D C 2.338 178.792 176.300 0.257 0.000 0.990 212 D CA 1.275 55.507 54.000 0.386 0.000 0.826 212 D CB -0.265 40.841 40.800 0.511 0.000 0.971 212 D HN 0.076 nan 8.370 nan 0.000 0.453 213 V N 0.832 120.851 119.914 0.176 0.000 2.343 213 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 213 V C 2.565 178.755 176.094 0.160 0.000 1.051 213 V CA 1.667 64.042 62.300 0.125 0.000 1.036 213 V CB -0.556 31.302 31.823 0.058 0.000 0.654 213 V HN 0.123 nan 8.190 nan 0.000 0.451 214 S N 0.207 116.001 115.700 0.157 0.000 2.356 214 S HA -0.144 4.324 4.470 -0.002 0.000 0.223 214 S C 2.130 176.874 174.600 0.239 0.000 1.032 214 S CA 1.451 59.754 58.200 0.171 0.000 1.005 214 S CB -0.459 62.824 63.200 0.137 0.000 0.867 214 S HN 0.653 nan 8.310 nan 0.000 0.449 215 A N 0.683 123.659 122.820 0.261 0.000 2.119 215 A HA 0.015 4.334 4.320 -0.002 0.000 0.217 215 A C 1.945 179.681 177.584 0.252 0.000 1.153 215 A CA 1.062 53.275 52.037 0.294 0.000 0.692 215 A CB -0.080 19.098 19.000 0.295 0.000 0.799 215 A HN 0.423 nan 8.150 nan 0.000 0.458 216 K N -1.445 119.113 120.400 0.262 0.000 2.313 216 K HA 0.169 4.487 4.320 -0.002 0.000 0.215 216 K C 1.730 178.575 176.600 0.409 0.000 1.109 216 K CA 0.803 57.257 56.287 0.279 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 1.338 121.459 119.914 0.345 0.000 2.379 217 V HA -0.115 4.004 4.120 -0.002 0.000 0.245 217 V C 2.294 178.628 176.094 0.400 0.000 1.044 217 V CA 2.222 64.750 62.300 0.380 0.000 1.036 217 V CB -0.854 31.065 31.823 0.160 0.000 0.664 217 V HN 0.531 nan 8.190 nan 0.000 0.453 218 G N -0.460 108.518 108.800 0.297 0.000 2.459 218 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.217 218 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.217 218 G C 1.581 176.649 174.900 0.279 0.000 1.183 218 G CA 1.135 46.384 45.100 0.248 0.000 0.776 218 G HN 0.462 nan 8.290 nan 0.000 0.552 219 F N 2.393 122.439 119.950 0.159 0.000 2.095 219 F HA -0.001 4.525 4.527 -0.002 0.000 0.298 219 F C 2.603 178.445 175.800 0.071 0.000 1.104 219 F CA 1.834 59.902 58.000 0.113 0.000 1.232 219 F CB -0.520 38.564 39.000 0.141 0.000 0.987 219 F HN 0.123 nan 8.300 nan 0.000 0.475 220 G N 0.755 109.814 108.800 0.433 0.000 2.421 220 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 220 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 220 G C 1.791 176.633 174.900 -0.097 0.000 1.171 220 G CA 1.118 46.243 45.100 0.043 0.000 0.775 220 G HN 0.437 nan 8.290 nan 0.000 0.543 221 L N 0.130 121.521 121.223 0.279 0.000 2.043 221 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 221 L C 2.901 179.810 176.870 0.064 0.000 1.075 221 L CA 0.936 55.938 54.840 0.270 0.000 0.752 221 L CB -0.421 41.821 42.059 0.305 0.000 0.891 221 L HN 0.235 nan 8.230 nan 0.000 0.432 222 I N -0.691 119.871 120.570 -0.013 0.000 2.202 222 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 222 I C 2.500 178.498 176.117 -0.197 0.000 1.091 222 I CA 1.057 62.296 61.300 -0.102 0.000 1.368 222 I CB -0.264 37.646 38.000 -0.151 0.000 1.058 222 I HN 0.220 nan 8.210 nan 0.000 0.410 223 L N 0.951 121.982 121.223 -0.319 0.000 2.027 223 L HA -0.133 4.205 4.340 -0.002 0.000 0.206 223 L C 2.226 178.872 176.870 -0.375 0.000 1.074 223 L CA 1.848 56.450 54.840 -0.396 0.000 0.745 223 L CB -0.484 41.283 42.059 -0.487 0.000 0.898 223 L HN 0.119 nan 8.230 nan 0.000 0.433 224 L N -0.094 120.891 121.223 -0.397 0.000 2.376 224 L HA -0.092 4.247 4.340 -0.002 0.000 0.219 224 L C 2.405 179.170 176.870 -0.174 0.000 1.133 224 L CA 1.074 55.628 54.840 -0.476 0.000 0.816 224 L CB -0.559 41.120 42.059 -0.634 0.000 0.933 224 L HN 0.429 nan 8.230 nan 0.000 0.449 225 R N -0.111 120.347 120.500 -0.070 0.000 2.317 225 R HA 0.100 4.439 4.340 -0.002 0.000 0.208 225 R C 0.785 177.098 176.300 0.022 0.000 0.914 225 R CA 0.105 56.227 56.100 0.037 0.000 1.060 225 R CB -0.130 30.212 30.300 0.069 0.000 1.015 225 R HN 0.234 nan 8.270 nan 0.000 0.498 226 S N 1.016 116.694 115.700 -0.036 0.000 2.616 226 S HA 0.249 4.718 4.470 -0.002 0.000 0.277 226 S C 0.875 175.518 174.600 0.072 0.000 1.234 226 S CA -1.103 57.081 58.200 -0.026 0.000 1.028 226 S CB 1.618 64.755 63.200 -0.105 0.000 0.988 226 S HN 0.409 nan 8.310 nan 0.000 0.522 227 R N 0.787 121.328 120.500 0.068 0.000 2.310 227 R HA 0.205 4.544 4.340 -0.002 0.000 0.202 227 R C 1.491 177.915 176.300 0.208 0.000 0.933 227 R CA 0.737 56.922 56.100 0.142 0.000 1.054 227 R CB -1.049 29.208 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 -0.012 4.307 4.320 -0.002 0.000 0.218 228 A C 2.122 179.638 177.584 -0.113 0.000 1.154 228 A CA 0.720 52.737 52.037 -0.033 0.000 0.679 228 A CB -0.497 18.438 19.000 -0.109 0.000 0.795 228 A HN 0.520 nan 8.150 nan 0.000 0.458 229 I N -4.907 115.554 120.570 -0.182 0.000 3.428 229 I HA 0.218 4.387 4.170 -0.002 0.000 0.286 229 I C -0.209 175.837 176.117 -0.118 0.000 1.287 229 I CA -0.261 60.779 61.300 -0.432 0.000 1.396 229 I CB -0.241 37.390 38.000 -0.615 0.000 1.062 229 I HN 0.019 nan 8.210 nan 0.000 0.471 230 F N 2.777 122.734 119.950 0.012 0.000 2.412 230 F HA 0.587 5.113 4.527 -0.002 0.000 0.348 230 F C 1.597 177.440 175.800 0.072 0.000 1.102 230 F CA -0.305 57.732 58.000 0.063 0.000 1.196 230 F CB 0.619 39.638 39.000 0.032 0.000 1.144 230 F HN -0.047 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 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 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