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 2zfe_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA 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 0.000 174.722 174.700 0.037 0.000 1.109 5 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 5 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 6 G N 1.190 110.001 108.800 0.018 0.000 2.607 6 G HA2 0.555 4.515 3.960 0.001 0.000 0.332 6 G HA3 0.555 4.515 3.960 0.001 0.000 0.332 6 G C 0.118 175.104 174.900 0.143 0.000 1.046 6 G CA -0.164 44.996 45.100 0.100 0.000 1.099 6 G HN 0.744 nan 8.290 nan 0.000 0.451 7 R N 2.532 123.145 120.500 0.188 0.000 3.464 7 R HA 0.127 4.467 4.340 0.001 0.000 0.053 7 R C -1.106 175.383 176.300 0.316 0.000 0.786 7 R CA 0.605 56.819 56.100 0.189 0.000 2.479 7 R CB -0.244 30.114 30.300 0.097 0.000 1.406 7 R HN 0.348 nan 8.270 nan 0.000 0.473 8 P HA -0.125 nan 4.420 nan 0.000 0.218 8 P C 0.328 177.735 177.300 0.179 0.000 1.149 8 P CA 1.288 64.560 63.100 0.286 0.000 0.817 8 P CB 0.057 31.857 31.700 0.167 0.000 0.785 9 E N 0.675 120.981 120.200 0.176 0.000 2.482 9 E HA -0.139 4.211 4.350 0.001 0.000 0.196 9 E C 1.968 178.529 176.600 -0.065 0.000 1.047 9 E CA 0.296 56.753 56.400 0.096 0.000 0.869 9 E CB -1.443 28.419 29.700 0.270 0.000 0.836 9 E HN 0.507 nan 8.360 nan 0.000 0.520 10 W N 1.521 122.819 121.300 -0.003 0.000 2.292 10 W HA -0.267 4.394 4.660 0.001 0.000 0.304 10 W C 1.693 178.165 176.519 -0.079 0.000 1.228 10 W CA 0.937 58.270 57.345 -0.020 0.000 1.241 10 W CB -1.232 28.214 29.460 -0.023 0.000 1.142 10 W HN 0.107 nan 8.180 nan 0.000 0.520 11 I N 0.046 119.616 120.570 -1.667 0.000 2.315 11 I HA -0.212 3.959 4.170 0.001 0.000 0.248 11 I C 2.342 177.979 176.117 -0.800 0.000 1.117 11 I CA 1.918 62.183 61.300 -1.725 0.000 1.404 11 I CB -0.468 36.317 38.000 -2.026 0.000 1.071 11 I HN -0.062 nan 8.210 nan 0.000 0.419 12 W N 0.544 121.646 121.300 -0.330 0.000 2.436 12 W HA -0.079 4.581 4.660 0.000 0.000 0.284 12 W C 2.292 178.787 176.519 -0.039 0.000 1.225 12 W CA 0.133 57.392 57.345 -0.144 0.000 1.271 12 W CB -0.201 29.214 29.460 -0.075 0.000 1.114 12 W HN 0.088 nan 8.180 nan 0.000 0.559 13 L N -0.055 121.265 121.223 0.161 0.000 2.109 13 L HA -0.087 4.254 4.340 0.001 0.000 0.207 13 L C 2.679 179.644 176.870 0.158 0.000 1.086 13 L CA 1.105 56.072 54.840 0.213 0.000 0.760 13 L CB -1.228 40.881 42.059 0.083 0.000 0.910 13 L HN -0.029 nan 8.230 nan 0.000 0.437 14 A N 0.107 122.962 122.820 0.057 0.000 1.898 14 A HA -0.184 4.137 4.320 0.001 0.000 0.216 14 A C 2.200 179.798 177.584 0.024 0.000 1.181 14 A CA 1.386 53.461 52.037 0.062 0.000 0.620 14 A CB -0.557 18.491 19.000 0.080 0.000 0.819 14 A HN 0.308 nan 8.150 nan 0.000 0.442 15 L N -0.034 121.180 121.223 -0.016 0.000 2.156 15 L HA 0.074 4.415 4.340 0.001 0.000 0.208 15 L C 2.329 179.177 176.870 -0.037 0.000 1.095 15 L CA 1.988 56.828 54.840 -0.001 0.000 0.770 15 L CB -0.884 41.204 42.059 0.049 0.000 0.914 15 L HN 0.290 nan 8.230 nan 0.000 0.439 16 G N -1.822 106.921 108.800 -0.095 0.000 2.402 16 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 16 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 16 G C 1.440 176.105 174.900 -0.393 0.000 1.162 16 G CA 1.102 45.938 45.100 -0.441 0.000 0.777 16 G HN 0.394 nan 8.290 nan 0.000 0.539 17 T N 1.714 116.196 114.554 -0.120 0.000 2.684 17 T HA -0.036 4.314 4.350 0.001 0.000 0.267 17 T C 2.829 177.640 174.700 0.185 0.000 1.036 17 T CA 1.700 63.848 62.100 0.080 0.000 1.148 17 T CB -0.447 68.484 68.868 0.105 0.000 0.863 17 T HN 0.372 nan 8.240 nan 0.000 0.436 18 A N 1.329 124.207 122.820 0.097 0.000 1.865 18 A HA -0.040 4.281 4.320 0.001 0.000 0.217 18 A C 2.338 179.934 177.584 0.021 0.000 1.191 18 A CA 1.409 53.490 52.037 0.074 0.000 0.623 18 A CB -0.987 18.037 19.000 0.039 0.000 0.826 18 A HN 0.482 nan 8.150 nan 0.000 0.444 19 L N -1.142 120.069 121.223 -0.021 0.000 2.079 19 L HA -0.223 4.118 4.340 0.001 0.000 0.210 19 L C 2.825 179.670 176.870 -0.042 0.000 1.081 19 L CA 1.150 55.962 54.840 -0.047 0.000 0.752 19 L CB -0.526 41.495 42.059 -0.064 0.000 0.896 19 L HN 0.356 nan 8.230 nan 0.000 0.433 20 M N -0.467 119.126 119.600 -0.012 0.000 2.175 20 M HA -0.065 4.415 4.480 0.001 0.000 0.264 20 M C 2.389 178.708 176.300 0.033 0.000 1.063 20 M CA 1.728 57.060 55.300 0.053 0.000 1.119 20 M CB -1.734 30.946 32.600 0.133 0.000 1.377 20 M HN 0.282 nan 8.290 nan 0.000 0.415 21 G N 0.312 109.121 108.800 0.014 0.000 2.433 21 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 21 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 21 G C 1.682 176.461 174.900 -0.201 0.000 1.186 21 G CA 0.434 45.357 45.100 -0.295 0.000 0.779 21 G HN 0.393 nan 8.290 nan 0.000 0.543 22 L N 0.847 121.997 121.223 -0.120 0.000 2.083 22 L HA 0.008 4.349 4.340 0.001 0.000 0.209 22 L C 3.156 179.947 176.870 -0.131 0.000 1.083 22 L CA 0.917 55.695 54.840 -0.104 0.000 0.752 22 L CB -0.628 41.382 42.059 -0.081 0.000 0.899 22 L HN 0.344 nan 8.230 nan 0.000 0.433 23 G N -0.766 107.931 108.800 -0.172 0.000 2.422 23 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 23 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 23 G C 1.573 176.216 174.900 -0.429 0.000 1.146 23 G CA 1.238 46.129 45.100 -0.349 0.000 0.769 23 G HN 0.288 nan 8.290 nan 0.000 0.547 24 T N 1.410 115.874 114.554 -0.150 0.000 2.737 24 T HA -0.002 4.348 4.350 0.001 0.000 0.265 24 T C 2.437 177.126 174.700 -0.018 0.000 1.038 24 T CA 0.817 62.910 62.100 -0.012 0.000 1.144 24 T CB -0.230 68.622 68.868 -0.026 0.000 0.866 24 T HN 0.144 nan 8.240 nan 0.000 0.434 25 L N -0.170 121.012 121.223 -0.069 0.000 2.042 25 L HA -0.137 4.203 4.340 0.001 0.000 0.210 25 L C 2.448 179.325 176.870 0.013 0.000 1.076 25 L CA 1.673 56.493 54.840 -0.033 0.000 0.749 25 L CB -0.643 41.387 42.059 -0.049 0.000 0.893 25 L HN 0.270 nan 8.230 nan 0.000 0.432 26 Y N 0.305 120.526 120.300 -0.131 0.000 2.145 26 Y HA -0.287 4.264 4.550 0.002 0.000 0.286 26 Y C 2.346 178.290 175.900 0.073 0.000 1.145 26 Y CA 1.373 59.418 58.100 -0.093 0.000 1.148 26 Y CB -0.427 37.904 38.460 -0.216 0.000 0.981 26 Y HN -0.034 nan 8.280 nan 0.000 0.507 27 F N -0.057 119.848 119.950 -0.075 0.000 2.134 27 F HA -0.208 4.319 4.527 0.001 0.000 0.299 27 F C 2.413 178.190 175.800 -0.039 0.000 1.097 27 F CA 1.084 59.050 58.000 -0.055 0.000 1.264 27 F CB -1.382 37.687 39.000 0.116 0.000 1.001 27 F HN 0.094 nan 8.300 nan 0.000 0.479 28 L N -0.509 120.809 121.223 0.159 0.000 2.042 28 L HA -0.185 4.156 4.340 0.001 0.000 0.210 28 L C 1.481 178.329 176.870 -0.036 0.000 1.076 28 L CA 0.850 55.723 54.840 0.054 0.000 0.749 28 L CB -0.621 41.459 42.059 0.034 0.000 0.893 28 L HN -0.129 nan 8.230 nan 0.000 0.432 29 V N 0.105 119.986 119.914 -0.055 0.000 3.351 29 V HA -0.052 4.069 4.120 0.001 0.000 0.364 29 V C 1.206 177.219 176.094 -0.136 0.000 1.219 29 V CA 0.716 62.971 62.300 -0.076 0.000 1.382 29 V CB -0.548 31.257 31.823 -0.030 0.000 1.203 29 V HN 0.404 nan 8.190 nan 0.000 0.448 30 K N 0.042 120.335 120.400 -0.179 0.000 2.611 30 K HA 0.174 4.495 4.320 0.001 0.000 0.209 30 K C 1.518 177.893 176.600 -0.375 0.000 1.658 30 K CA 0.691 56.862 56.287 -0.194 0.000 1.080 30 K CB 0.796 33.173 32.500 -0.206 0.000 1.430 30 K HN 0.390 nan 8.250 nan 0.000 0.596 31 G N 1.117 109.544 108.800 -0.623 0.000 3.502 31 G HA2 0.137 4.098 3.960 0.001 0.000 0.267 31 G HA3 0.137 4.098 3.960 0.001 0.000 0.267 31 G C 0.904 175.517 174.900 -0.478 0.000 1.090 31 G CA -0.312 44.105 45.100 -1.138 0.000 0.795 31 G HN 0.043 nan 8.290 nan 0.000 0.535 32 M N 0.499 119.938 119.600 -0.268 0.000 2.099 32 M HA 0.033 4.514 4.480 0.001 0.000 0.262 32 M C 2.208 178.446 176.300 -0.103 0.000 1.067 32 M CA 1.661 56.874 55.300 -0.144 0.000 1.124 32 M CB 0.058 32.602 32.600 -0.093 0.000 1.353 32 M HN 0.254 nan 8.290 nan 0.000 0.410 33 G N 0.382 109.127 108.800 -0.091 0.000 3.702 33 G HA2 0.383 4.344 3.960 0.001 0.000 0.288 33 G HA3 0.383 4.344 3.960 0.001 0.000 0.288 33 G C -0.200 174.686 174.900 -0.023 0.000 1.193 33 G CA -0.284 44.790 45.100 -0.044 0.000 0.952 33 G HN 0.126 nan 8.290 nan 0.000 0.544 34 V N 1.782 121.665 119.914 -0.050 0.000 2.432 34 V HA 0.214 4.335 4.120 0.001 0.000 0.271 34 V C 1.263 177.389 176.094 0.054 0.000 1.046 34 V CA 0.462 62.778 62.300 0.027 0.000 0.945 34 V CB 1.213 33.013 31.823 -0.039 0.000 0.992 34 V HN 0.432 nan 8.190 nan 0.000 0.471 35 S N 2.006 117.767 115.700 0.101 0.000 2.497 35 S HA 0.037 4.507 4.470 0.001 0.000 0.221 35 S C 0.687 175.353 174.600 0.110 0.000 1.037 35 S CA -0.115 58.134 58.200 0.081 0.000 0.920 35 S CB -0.135 63.102 63.200 0.062 0.000 0.800 35 S HN 0.729 nan 8.310 nan 0.000 0.505 36 D N 4.971 125.484 120.400 0.189 0.000 2.426 36 D HA 0.117 4.758 4.640 0.001 0.000 0.261 36 D C -1.031 175.344 176.300 0.126 0.000 1.245 36 D CA -1.552 52.569 54.000 0.202 0.000 0.917 36 D CB 0.982 42.019 40.800 0.396 0.000 1.123 36 D HN 0.110 nan 8.370 nan 0.000 0.508 37 P HA -0.168 nan 4.420 nan 0.000 0.218 37 P C 0.417 177.728 177.300 0.018 0.000 1.146 37 P CA 0.997 64.122 63.100 0.042 0.000 0.813 37 P CB 0.431 32.147 31.700 0.027 0.000 0.778 38 D N 0.262 120.686 120.400 0.039 0.000 2.091 38 D HA -0.036 4.605 4.640 0.001 0.000 0.199 38 D C 2.321 178.652 176.300 0.051 0.000 0.980 38 D CA 1.568 55.574 54.000 0.010 0.000 0.831 38 D CB -0.892 39.958 40.800 0.083 0.000 0.987 38 D HN 0.025 nan 8.370 nan 0.000 0.460 39 A N 0.758 123.611 122.820 0.055 0.000 1.978 39 A HA -0.243 4.077 4.320 0.001 0.000 0.220 39 A C 1.983 179.679 177.584 0.188 0.000 1.170 39 A CA 1.680 53.725 52.037 0.014 0.000 0.636 39 A CB -0.575 18.175 19.000 -0.418 0.000 0.810 39 A HN 0.140 nan 8.150 nan 0.000 0.448 40 K N 0.101 120.579 120.400 0.130 0.000 2.032 40 K HA -0.226 4.095 4.320 0.001 0.000 0.209 40 K C 1.955 178.604 176.600 0.082 0.000 1.048 40 K CA 1.912 58.272 56.287 0.122 0.000 0.927 40 K CB -0.200 32.335 32.500 0.058 0.000 0.712 40 K HN 0.505 nan 8.250 nan 0.000 0.441 41 K N -0.286 120.095 120.400 -0.032 0.000 2.026 41 K HA -0.134 4.186 4.320 0.001 0.000 0.208 41 K C 2.066 178.599 176.600 -0.111 0.000 1.048 41 K CA 1.801 58.009 56.287 -0.130 0.000 0.929 41 K CB -0.292 32.027 32.500 -0.302 0.000 0.713 41 K HN 0.064 nan 8.250 nan 0.000 0.439 42 F N 0.083 119.999 119.950 -0.058 0.000 2.126 42 F HA -0.198 4.329 4.527 0.001 0.000 0.299 42 F C 2.187 177.887 175.800 -0.167 0.000 1.096 42 F CA 1.305 59.225 58.000 -0.133 0.000 1.255 42 F CB -0.777 38.074 39.000 -0.249 0.000 0.997 42 F HN 0.028 nan 8.300 nan 0.000 0.479 43 Y N -0.480 119.869 120.300 0.081 0.000 2.200 43 Y HA -0.172 4.378 4.550 0.001 0.000 0.290 43 Y C 2.492 178.396 175.900 0.006 0.000 1.137 43 Y CA 1.064 59.162 58.100 -0.003 0.000 1.163 43 Y CB -0.750 37.702 38.460 -0.013 0.000 0.988 43 Y HN 0.022 nan 8.280 nan 0.000 0.518 44 A N 0.242 123.161 122.820 0.165 0.000 1.858 44 A HA -0.179 4.142 4.320 0.001 0.000 0.216 44 A C 2.172 179.804 177.584 0.080 0.000 1.190 44 A CA 1.852 53.950 52.037 0.102 0.000 0.617 44 A CB -1.058 17.978 19.000 0.060 0.000 0.827 44 A HN 0.455 nan 8.150 nan 0.000 0.443 45 I N -0.250 120.355 120.570 0.058 0.000 2.127 45 I HA -0.242 3.928 4.170 0.001 0.000 0.241 45 I C 2.538 178.699 176.117 0.073 0.000 1.075 45 I CA 1.899 63.236 61.300 0.062 0.000 1.334 45 I CB -0.659 37.374 38.000 0.056 0.000 1.040 45 I HN 0.270 nan 8.210 nan 0.000 0.405 46 T N -0.537 114.045 114.554 0.046 0.000 2.915 46 T HA -0.127 4.224 4.350 0.001 0.000 0.269 46 T C 1.840 176.551 174.700 0.019 0.000 1.071 46 T CA 1.730 63.816 62.100 -0.022 0.000 1.132 46 T CB -0.331 68.409 68.868 -0.213 0.000 0.878 46 T HN 0.363 nan 8.240 nan 0.000 0.479 47 T N 2.068 116.681 114.554 0.098 0.000 2.896 47 T HA 0.181 4.532 4.350 0.001 0.000 0.263 47 T C 1.940 176.770 174.700 0.218 0.000 1.050 47 T CA 0.506 62.754 62.100 0.248 0.000 1.140 47 T CB -0.289 68.718 68.868 0.231 0.000 0.877 47 T HN 0.242 nan 8.240 nan 0.000 0.457 48 L N 0.843 122.156 121.223 0.150 0.000 2.131 48 L HA -0.081 4.260 4.340 0.001 0.000 0.210 48 L C 2.551 179.512 176.870 0.151 0.000 1.092 48 L CA 0.691 55.609 54.840 0.130 0.000 0.759 48 L CB -0.536 41.580 42.059 0.094 0.000 0.903 48 L HN 0.155 nan 8.230 nan 0.000 0.435 49 V N 0.767 120.776 119.914 0.159 0.000 2.233 49 V HA -0.190 3.931 4.120 0.001 0.000 0.247 49 V C -0.200 176.017 176.094 0.206 0.000 1.050 49 V CA 2.335 64.735 62.300 0.166 0.000 1.010 49 V CB -1.753 30.150 31.823 0.132 0.000 0.637 49 V HN 0.390 nan 8.190 nan 0.000 0.444 50 P HA -0.102 nan 4.420 nan 0.000 0.221 50 P C 1.472 178.914 177.300 0.238 0.000 1.150 50 P CA 1.933 65.181 63.100 0.247 0.000 0.800 50 P CB 0.015 31.880 31.700 0.275 0.000 0.787 51 A N 0.211 123.161 122.820 0.217 0.000 1.898 51 A HA -0.105 4.216 4.320 0.001 0.000 0.216 51 A C 2.331 180.069 177.584 0.256 0.000 1.181 51 A CA 1.150 53.317 52.037 0.216 0.000 0.620 51 A CB -1.413 17.679 19.000 0.152 0.000 0.819 51 A HN 0.115 nan 8.150 nan 0.000 0.442 52 I N -0.316 120.373 120.570 0.198 0.000 2.233 52 I HA -0.219 3.951 4.170 0.001 0.000 0.243 52 I C 2.971 179.199 176.117 0.186 0.000 1.093 52 I CA 0.918 62.318 61.300 0.167 0.000 1.380 52 I CB -0.374 37.718 38.000 0.154 0.000 1.067 52 I HN 0.335 nan 8.210 nan 0.000 0.413 53 A N 0.993 123.949 122.820 0.227 0.000 1.948 53 A HA -0.289 4.031 4.320 0.001 0.000 0.220 53 A C 2.246 180.011 177.584 0.302 0.000 1.177 53 A CA 1.729 53.930 52.037 0.273 0.000 0.636 53 A CB -1.050 18.127 19.000 0.294 0.000 0.815 53 A HN 0.488 nan 8.150 nan 0.000 0.449 54 F N 2.075 122.109 119.950 0.140 0.000 2.069 54 F HA -0.229 4.299 4.527 0.001 0.000 0.298 54 F C 2.731 178.595 175.800 0.108 0.000 1.113 54 F CA 2.684 60.748 58.000 0.107 0.000 1.214 54 F CB -0.956 38.084 39.000 0.066 0.000 0.978 54 F HN 0.344 nan 8.300 nan 0.000 0.474 55 T N -1.357 113.114 114.554 -0.139 0.000 2.746 55 T HA -0.216 4.135 4.350 0.001 0.000 0.267 55 T C 1.956 176.533 174.700 -0.206 0.000 1.039 55 T CA 1.605 63.548 62.100 -0.261 0.000 1.142 55 T CB -0.474 68.377 68.868 -0.028 0.000 0.866 55 T HN 0.243 nan 8.240 nan 0.000 0.444 56 M N -0.064 119.471 119.600 -0.108 0.000 2.156 56 M HA 0.123 4.603 4.480 0.001 0.000 0.264 56 M C 2.204 178.355 176.300 -0.249 0.000 1.067 56 M CA 1.199 56.389 55.300 -0.182 0.000 1.131 56 M CB -1.334 31.146 32.600 -0.199 0.000 1.368 56 M HN 0.308 nan 8.290 nan 0.000 0.416 57 Y N 0.502 120.670 120.300 -0.221 0.000 2.165 57 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 57 Y C 2.361 178.127 175.900 -0.223 0.000 1.155 57 Y CA 1.346 59.323 58.100 -0.205 0.000 1.164 57 Y CB -0.438 37.952 38.460 -0.117 0.000 0.978 57 Y HN 0.127 nan 8.280 nan 0.000 0.513 58 L N -0.176 120.947 121.223 -0.167 0.000 2.131 58 L HA -0.173 4.168 4.340 0.001 0.000 0.210 58 L C 2.435 179.230 176.870 -0.125 0.000 1.092 58 L CA 2.133 56.852 54.840 -0.202 0.000 0.759 58 L CB -0.975 40.826 42.059 -0.431 0.000 0.903 58 L HN 0.248 nan 8.230 nan 0.000 0.435 59 S N -1.624 113.990 115.700 -0.142 0.000 2.453 59 S HA -0.148 4.323 4.470 0.001 0.000 0.231 59 S C 1.858 176.431 174.600 -0.044 0.000 1.005 59 S CA 1.178 59.346 58.200 -0.055 0.000 0.949 59 S CB -0.496 62.680 63.200 -0.040 0.000 0.774 59 S HN 0.533 nan 8.310 nan 0.000 0.510 60 M N 0.061 119.573 119.600 -0.147 0.000 2.287 60 M HA 0.179 4.660 4.480 0.001 0.000 0.266 60 M C 2.160 178.451 176.300 -0.016 0.000 1.079 60 M CA 0.741 55.949 55.300 -0.153 0.000 1.146 60 M CB -0.435 31.860 32.600 -0.508 0.000 1.374 60 M HN 0.378 nan 8.290 nan 0.000 0.435 61 L N 1.118 122.336 121.223 -0.008 0.000 2.017 61 L HA -0.101 4.239 4.340 0.001 0.000 0.208 61 L C 1.910 178.839 176.870 0.099 0.000 1.073 61 L CA 1.807 56.696 54.840 0.080 0.000 0.745 61 L CB -0.510 41.604 42.059 0.091 0.000 0.894 61 L HN 0.244 nan 8.230 nan 0.000 0.432 62 L N -0.578 120.686 121.223 0.067 0.000 2.622 62 L HA 0.121 4.461 4.340 0.001 0.000 0.233 62 L C 1.699 178.636 176.870 0.111 0.000 1.156 62 L CA 0.657 55.542 54.840 0.075 0.000 0.866 62 L CB -0.981 41.108 42.059 0.051 0.000 0.980 62 L HN 0.614 nan 8.230 nan 0.000 0.448 63 G N -0.629 108.252 108.800 0.135 0.000 2.205 63 G HA2 -0.424 3.537 3.960 0.001 0.000 0.261 63 G HA3 -0.424 3.537 3.960 0.001 0.000 0.261 63 G C 0.710 175.699 174.900 0.149 0.000 0.980 63 G CA 0.637 45.825 45.100 0.146 0.000 0.632 63 G HN 0.397 nan 8.290 nan 0.000 0.533 64 Y N 1.351 121.678 120.300 0.044 0.000 2.242 64 Y HA 0.215 4.766 4.550 0.001 0.000 0.291 64 Y C 2.446 178.394 175.900 0.080 0.000 1.137 64 Y CA 2.391 60.538 58.100 0.079 0.000 1.181 64 Y CB -0.298 38.199 38.460 0.062 0.000 0.989 64 Y HN 0.231 nan 8.280 nan 0.000 0.527 65 G N 0.498 109.208 108.800 -0.150 0.000 3.210 65 G HA2 0.110 4.070 3.960 0.001 0.000 0.220 65 G HA3 0.110 4.070 3.960 0.001 0.000 0.220 65 G C -0.120 174.415 174.900 -0.609 0.000 1.200 65 G CA -0.285 44.322 45.100 -0.822 0.000 0.834 65 G HN 0.278 nan 8.290 nan 0.000 0.524 66 L N 0.296 121.433 121.223 -0.143 0.000 2.317 66 L HA 0.725 5.065 4.340 0.001 0.000 0.281 66 L C -0.450 176.428 176.870 0.013 0.000 1.024 66 L CA -0.401 54.322 54.840 -0.194 0.000 0.810 66 L CB 2.410 44.275 42.059 -0.324 0.000 1.240 66 L HN 0.039 nan 8.230 nan 0.000 0.427 67 T N 4.146 118.730 114.554 0.052 0.000 2.865 67 T HA 0.592 4.943 4.350 0.001 0.000 0.294 67 T C -0.957 173.736 174.700 -0.012 0.000 1.119 67 T CA -0.689 61.455 62.100 0.075 0.000 1.007 67 T CB 1.428 70.390 68.868 0.157 0.000 1.225 67 T HN 0.409 nan 8.240 nan 0.000 0.515 68 M N 3.031 122.619 119.600 -0.019 0.000 2.311 68 M HA 0.536 5.017 4.480 0.001 0.000 0.325 68 M C -1.151 175.140 176.300 -0.015 0.000 1.061 68 M CA -0.775 54.501 55.300 -0.040 0.000 0.957 68 M CB 1.383 33.949 32.600 -0.057 0.000 1.646 68 M HN 0.310 nan 8.290 nan 0.000 0.434 69 V N 5.709 125.621 119.914 -0.004 0.000 2.487 69 V HA 0.501 4.622 4.120 0.001 0.000 0.298 69 V C -2.249 173.824 176.094 -0.034 0.000 1.028 69 V CA -1.429 60.910 62.300 0.066 0.000 0.860 69 V CB 2.197 34.170 31.823 0.250 0.000 0.991 69 V HN 0.608 nan 8.190 nan 0.000 0.427 70 P HA 0.520 nan 4.420 nan 0.000 0.293 70 P C -1.287 176.063 177.300 0.083 0.000 1.313 70 P CA -0.090 62.971 63.100 -0.064 0.000 0.787 70 P CB 0.745 32.432 31.700 -0.021 0.000 0.910 71 F N 0.116 120.074 119.950 0.015 0.000 2.719 71 F HA 0.625 5.153 4.527 0.001 0.000 0.309 71 F C 0.682 176.470 175.800 -0.019 0.000 1.138 71 F CA -0.116 57.912 58.000 0.047 0.000 0.943 71 F CB 0.398 39.475 39.000 0.129 0.000 1.304 71 F HN 0.618 nan 8.300 nan 0.000 0.445 72 G N 1.008 109.964 108.800 0.259 0.000 5.306 72 G HA2 0.223 4.184 3.960 0.001 0.000 0.318 72 G HA3 0.223 4.184 3.960 0.001 0.000 0.318 72 G C 0.755 175.597 174.900 -0.097 0.000 1.413 72 G CA 0.470 45.511 45.100 -0.099 0.000 0.981 72 G HN 2.606 nan 8.290 nan 0.000 0.788 73 G N 0.499 109.219 108.800 -0.132 0.000 4.713 73 G HA2 0.645 4.606 3.960 0.001 0.000 0.227 73 G HA3 0.645 4.606 3.960 0.001 0.000 0.227 73 G C -0.478 174.343 174.900 -0.132 0.000 2.776 73 G CA 1.260 46.296 45.100 -0.107 0.000 0.692 73 G HN 1.636 nan 8.290 nan 0.000 0.221 74 E N -0.955 119.137 120.200 -0.179 0.000 2.368 74 E HA 0.298 4.649 4.350 0.001 0.000 0.267 74 E C -1.718 174.729 176.600 -0.256 0.000 1.216 74 E CA -1.079 55.206 56.400 -0.191 0.000 0.891 74 E CB 0.411 29.997 29.700 -0.190 0.000 1.524 74 E HN -0.073 nan 8.360 nan 0.000 0.445 75 Q N 1.384 121.054 119.800 -0.217 0.000 2.368 75 Q HA 0.394 4.734 4.340 0.001 0.000 0.256 75 Q C -1.065 174.782 176.000 -0.256 0.000 0.980 75 Q CA -0.353 55.320 55.803 -0.217 0.000 0.887 75 Q CB 1.133 29.792 28.738 -0.132 0.000 1.221 75 Q HN 0.359 nan 8.270 nan 0.000 0.458 76 N N 4.137 122.614 118.700 -0.371 0.000 2.430 76 N HA 0.384 5.125 4.740 0.001 0.000 0.292 76 N C -2.502 172.921 175.510 -0.144 0.000 1.051 76 N CA -1.453 51.409 53.050 -0.314 0.000 0.917 76 N CB 1.903 40.027 38.487 -0.605 0.000 1.164 76 N HN 0.203 nan 8.380 nan 0.000 0.484 77 P HA 0.305 nan 4.420 nan 0.000 0.286 77 P C -0.723 176.508 177.300 -0.115 0.000 1.321 77 P CA -0.213 62.805 63.100 -0.136 0.000 0.790 77 P CB 0.738 32.341 31.700 -0.162 0.000 0.897 78 I N 5.126 125.647 120.570 -0.082 0.000 2.382 78 I HA 0.211 4.381 4.170 0.001 0.000 0.286 78 I C 0.030 176.142 176.117 -0.008 0.000 1.002 78 I CA -1.173 60.143 61.300 0.027 0.000 1.135 78 I CB 0.702 38.795 38.000 0.155 0.000 1.288 78 I HN 0.288 nan 8.210 nan 0.000 0.448 79 Y N 6.311 126.644 120.300 0.055 0.000 2.640 79 Y HA 0.036 4.586 4.550 0.001 0.000 0.355 79 Y C 1.349 177.206 175.900 -0.072 0.000 1.088 79 Y CA -0.234 57.799 58.100 -0.112 0.000 1.443 79 Y CB 0.329 38.675 38.460 -0.190 0.000 1.224 79 Y HN 0.621 nan 8.280 nan 0.000 0.516 80 W N 1.099 122.472 121.300 0.122 0.000 2.467 80 W HA -0.010 4.651 4.660 0.001 0.000 0.275 80 W C 1.322 177.883 176.519 0.071 0.000 1.239 80 W CA 0.889 58.337 57.345 0.172 0.000 1.266 80 W CB -0.995 28.500 29.460 0.059 0.000 1.112 80 W HN 0.554 nan 8.180 nan 0.000 0.576 81 A N 2.115 124.473 122.820 -0.770 0.000 2.093 81 A HA -0.239 4.082 4.320 0.001 0.000 0.222 81 A C 2.157 179.381 177.584 -0.599 0.000 1.162 81 A CA 1.961 53.521 52.037 -0.796 0.000 0.655 81 A CB -0.855 17.579 19.000 -0.942 0.000 0.805 81 A HN 0.400 nan 8.150 nan 0.000 0.461 82 R N -1.785 118.212 120.500 -0.837 0.000 2.081 82 R HA -0.171 4.170 4.340 0.001 0.000 0.235 82 R C 1.915 177.218 176.300 -1.661 0.000 1.131 82 R CA 1.884 57.057 56.100 -1.546 0.000 0.960 82 R CB -0.502 28.538 30.300 -2.101 0.000 0.856 82 R HN 0.740 nan 8.270 nan 0.000 0.436 83 Y N 0.261 120.174 120.300 -0.646 0.000 2.242 83 Y HA -0.088 4.462 4.550 0.001 0.000 0.291 83 Y C 2.579 178.396 175.900 -0.140 0.000 1.137 83 Y CA 0.808 58.740 58.100 -0.279 0.000 1.181 83 Y CB -0.469 37.944 38.460 -0.077 0.000 0.989 83 Y HN 0.093 nan 8.280 nan 0.000 0.527 84 A N 0.093 122.949 122.820 0.060 0.000 1.940 84 A HA -0.240 4.081 4.320 0.001 0.000 0.219 84 A C 2.041 179.694 177.584 0.114 0.000 1.176 84 A CA 2.016 54.145 52.037 0.152 0.000 0.631 84 A CB -0.773 18.392 19.000 0.276 0.000 0.814 84 A HN 0.474 nan 8.150 nan 0.000 0.446 85 D N -0.931 119.421 120.400 -0.080 0.000 2.077 85 D HA -0.184 4.457 4.640 0.001 0.000 0.197 85 D C 1.805 178.174 176.300 0.115 0.000 0.983 85 D CA 1.438 55.425 54.000 -0.023 0.000 0.841 85 D CB -0.408 40.240 40.800 -0.253 0.000 0.992 85 D HN 0.534 nan 8.370 nan 0.000 0.450 86 W N 0.872 122.096 121.300 -0.127 0.000 2.341 86 W HA -0.118 4.542 4.660 0.001 0.000 0.283 86 W C 2.331 178.748 176.519 -0.170 0.000 1.215 86 W CA 0.009 57.233 57.345 -0.202 0.000 1.211 86 W CB -1.534 27.729 29.460 -0.329 0.000 1.131 86 W HN 0.143 nan 8.180 nan 0.000 0.552 87 L N -0.533 120.706 121.223 0.027 0.000 2.042 87 L HA -0.205 4.135 4.340 0.001 0.000 0.210 87 L C 2.049 178.710 176.870 -0.348 0.000 1.076 87 L CA 2.076 56.783 54.840 -0.222 0.000 0.749 87 L CB -0.921 40.883 42.059 -0.425 0.000 0.893 87 L HN -0.174 nan 8.230 nan 0.000 0.432 88 F N -2.400 117.598 119.950 0.081 0.000 2.505 88 F HA 0.083 4.611 4.527 0.001 0.000 0.289 88 F C 2.407 178.249 175.800 0.070 0.000 1.101 88 F CA 0.902 58.945 58.000 0.071 0.000 1.446 88 F CB -1.047 37.995 39.000 0.070 0.000 1.123 88 F HN -0.141 nan 8.300 nan 0.000 0.564 89 T N -0.362 114.343 114.554 0.251 0.000 2.737 89 T HA -0.145 4.206 4.350 0.001 0.000 0.265 89 T C 2.221 176.965 174.700 0.073 0.000 1.038 89 T CA 2.261 64.462 62.100 0.167 0.000 1.144 89 T CB -0.404 68.580 68.868 0.194 0.000 0.866 89 T HN 0.398 nan 8.240 nan 0.000 0.434 90 T N 0.345 114.897 114.554 -0.003 0.000 2.746 90 T HA -0.036 4.315 4.350 0.001 0.000 0.267 90 T C -0.758 174.032 174.700 0.149 0.000 1.039 90 T CA 0.841 62.909 62.100 -0.053 0.000 1.142 90 T CB -1.614 67.048 68.868 -0.344 0.000 0.866 90 T HN 0.321 nan 8.240 nan 0.000 0.444 91 P HA 0.093 nan 4.420 nan 0.000 0.217 91 P C 1.719 179.096 177.300 0.129 0.000 1.150 91 P CA 0.652 63.829 63.100 0.128 0.000 0.832 91 P CB -0.231 31.531 31.700 0.102 0.000 0.787 92 L N -1.544 119.753 121.223 0.124 0.000 2.017 92 L HA -0.184 4.157 4.340 0.001 0.000 0.208 92 L C 2.190 179.110 176.870 0.082 0.000 1.073 92 L CA 1.194 56.097 54.840 0.106 0.000 0.745 92 L CB -1.019 41.105 42.059 0.109 0.000 0.894 92 L HN -0.023 nan 8.230 nan 0.000 0.432 93 L N -0.887 120.361 121.223 0.042 0.000 2.042 93 L HA -0.237 4.104 4.340 0.001 0.000 0.210 93 L C 2.443 179.344 176.870 0.052 0.000 1.076 93 L CA 1.610 56.401 54.840 -0.083 0.000 0.749 93 L CB -1.159 40.795 42.059 -0.174 0.000 0.893 93 L HN 0.165 nan 8.230 nan 0.000 0.432 94 L N -1.285 120.001 121.223 0.105 0.000 2.042 94 L HA -0.205 4.136 4.340 0.001 0.000 0.210 94 L C 2.437 179.412 176.870 0.174 0.000 1.076 94 L CA 1.327 56.223 54.840 0.094 0.000 0.749 94 L CB -1.132 40.981 42.059 0.089 0.000 0.893 94 L HN 0.192 nan 8.230 nan 0.000 0.432 95 L N -0.618 120.696 121.223 0.152 0.000 2.042 95 L HA -0.227 4.114 4.340 0.001 0.000 0.210 95 L C 2.205 179.176 176.870 0.169 0.000 1.076 95 L CA 1.711 56.635 54.840 0.140 0.000 0.749 95 L CB -0.832 41.282 42.059 0.091 0.000 0.893 95 L HN 0.289 nan 8.230 nan 0.000 0.432 96 D N -0.831 119.704 120.400 0.224 0.000 2.104 96 D HA -0.185 4.455 4.640 0.001 0.000 0.194 96 D C 2.192 178.754 176.300 0.437 0.000 0.994 96 D CA 1.220 55.439 54.000 0.366 0.000 0.830 96 D CB -0.029 41.053 40.800 0.470 0.000 0.959 96 D HN 0.175 nan 8.370 nan 0.000 0.452 97 L N 0.912 122.398 121.223 0.440 0.000 2.046 97 L HA -0.096 4.245 4.340 0.001 0.000 0.208 97 L C 2.473 179.601 176.870 0.430 0.000 1.077 97 L CA 1.299 56.447 54.840 0.513 0.000 0.747 97 L CB -1.397 40.990 42.059 0.547 0.000 0.896 97 L HN -0.057 nan 8.230 nan 0.000 0.432 98 A N -0.773 122.300 122.820 0.422 0.000 1.902 98 A HA -0.149 4.172 4.320 0.001 0.000 0.217 98 A C 2.319 179.882 177.584 -0.034 0.000 1.181 98 A CA 1.423 53.551 52.037 0.152 0.000 0.623 98 A CB -0.645 18.485 19.000 0.216 0.000 0.818 98 A HN 0.384 nan 8.150 nan 0.000 0.443 99 L N -1.178 120.070 121.223 0.041 0.000 2.046 99 L HA -0.159 4.182 4.340 0.001 0.000 0.208 99 L C 2.555 179.481 176.870 0.092 0.000 1.077 99 L CA 1.042 55.858 54.840 -0.041 0.000 0.747 99 L CB -0.666 41.228 42.059 -0.276 0.000 0.896 99 L HN 0.401 nan 8.230 nan 0.000 0.432 100 L N -0.430 120.959 121.223 0.277 0.000 2.042 100 L HA -0.158 4.183 4.340 0.001 0.000 0.210 100 L C 2.136 178.981 176.870 -0.042 0.000 1.076 100 L CA 1.627 56.606 54.840 0.232 0.000 0.749 100 L CB -0.331 41.848 42.059 0.200 0.000 0.893 100 L HN -0.036 nan 8.230 nan 0.000 0.432 101 V N -0.611 119.165 119.914 -0.229 0.000 3.650 101 V HA 0.075 4.196 4.120 0.001 0.000 0.271 101 V C 0.352 176.223 176.094 -0.373 0.000 1.281 101 V CA 0.777 62.807 62.300 -0.451 0.000 1.120 101 V CB -0.551 30.746 31.823 -0.877 0.000 0.856 101 V HN 0.807 nan 8.190 nan 0.000 0.443 102 D N 0.576 120.822 120.400 -0.257 0.000 2.705 102 D HA -0.172 4.469 4.640 0.001 0.000 0.240 102 D C 0.185 176.329 176.300 -0.260 0.000 1.137 102 D CA 0.739 54.617 54.000 -0.202 0.000 0.677 102 D CB -0.978 39.735 40.800 -0.144 0.000 1.049 102 D HN 0.649 nan 8.370 nan 0.000 0.427 103 A N 1.171 123.784 122.820 -0.346 0.000 2.448 103 A HA 0.330 4.651 4.320 0.001 0.000 0.239 103 A C 0.568 178.062 177.584 -0.150 0.000 1.080 103 A CA 0.124 51.952 52.037 -0.348 0.000 0.779 103 A CB 0.402 19.154 19.000 -0.414 0.000 1.026 103 A HN 0.369 nan 8.150 nan 0.000 0.499 104 D N 0.625 120.967 120.400 -0.098 0.000 2.372 104 D HA 0.086 4.727 4.640 0.001 0.000 0.243 104 D C 1.227 177.527 176.300 0.000 0.000 1.121 104 D CA 0.126 54.103 54.000 -0.037 0.000 0.898 104 D CB 0.762 41.555 40.800 -0.012 0.000 1.202 104 D HN 0.609 nan 8.370 nan 0.000 0.428 105 Q N 1.153 120.956 119.800 0.004 0.000 2.096 105 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 105 Q C 2.021 178.046 176.000 0.042 0.000 0.982 105 Q CA 1.413 57.228 55.803 0.021 0.000 0.850 105 Q CB -0.153 28.593 28.738 0.013 0.000 0.901 105 Q HN 0.668 nan 8.270 nan 0.000 0.422 106 G N 0.414 109.239 108.800 0.041 0.000 2.440 106 G HA2 -0.331 3.630 3.960 0.001 0.000 0.218 106 G HA3 -0.331 3.630 3.960 0.001 0.000 0.218 106 G C 1.468 176.422 174.900 0.089 0.000 1.154 106 G CA 1.495 46.629 45.100 0.057 0.000 0.767 106 G HN 0.441 nan 8.290 nan 0.000 0.552 107 T N -0.153 114.464 114.554 0.106 0.000 2.904 107 T HA 0.059 4.410 4.350 0.001 0.000 0.267 107 T C 2.431 177.244 174.700 0.189 0.000 1.059 107 T CA 0.893 63.094 62.100 0.168 0.000 1.137 107 T CB -0.216 68.773 68.868 0.202 0.000 0.879 107 T HN 0.263 nan 8.240 nan 0.000 0.467 108 I N 0.533 121.194 120.570 0.152 0.000 2.252 108 I HA -0.049 4.122 4.170 0.001 0.000 0.245 108 I C 2.382 178.571 176.117 0.120 0.000 1.102 108 I CA 0.941 62.331 61.300 0.151 0.000 1.385 108 I CB -0.368 37.695 38.000 0.104 0.000 1.064 108 I HN 0.283 nan 8.210 nan 0.000 0.414 109 L N 1.138 122.418 121.223 0.094 0.000 2.046 109 L HA -0.127 4.214 4.340 0.001 0.000 0.208 109 L C 2.554 179.474 176.870 0.084 0.000 1.077 109 L CA 2.092 56.977 54.840 0.076 0.000 0.747 109 L CB -0.694 41.399 42.059 0.056 0.000 0.896 109 L HN 0.171 nan 8.230 nan 0.000 0.432 110 A N -0.577 122.308 122.820 0.109 0.000 1.902 110 A HA -0.140 4.180 4.320 0.001 0.000 0.217 110 A C 2.166 179.850 177.584 0.166 0.000 1.181 110 A CA 1.715 53.826 52.037 0.123 0.000 0.623 110 A CB -0.804 18.305 19.000 0.182 0.000 0.818 110 A HN 0.419 nan 8.150 nan 0.000 0.443 111 L N -0.231 121.107 121.223 0.192 0.000 2.017 111 L HA -0.142 4.198 4.340 0.001 0.000 0.208 111 L C 2.687 179.634 176.870 0.128 0.000 1.073 111 L CA 1.598 56.541 54.840 0.172 0.000 0.745 111 L CB -1.340 40.791 42.059 0.121 0.000 0.894 111 L HN 0.263 nan 8.230 nan 0.000 0.432 112 V N 0.062 120.041 119.914 0.108 0.000 2.343 112 V HA -0.210 3.910 4.120 0.001 0.000 0.247 112 V C 2.652 178.782 176.094 0.060 0.000 1.051 112 V CA 1.805 64.156 62.300 0.084 0.000 1.036 112 V CB -1.162 30.707 31.823 0.077 0.000 0.654 112 V HN 0.559 nan 8.190 nan 0.000 0.451 113 G N -0.507 108.324 108.800 0.051 0.000 2.421 113 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 113 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 113 G C 1.786 176.694 174.900 0.013 0.000 1.171 113 G CA 0.990 46.102 45.100 0.020 0.000 0.775 113 G HN 0.602 nan 8.290 nan 0.000 0.543 114 A N 0.693 123.534 122.820 0.034 0.000 1.908 114 A HA -0.115 4.206 4.320 0.001 0.000 0.218 114 A C 2.120 179.739 177.584 0.058 0.000 1.181 114 A CA 2.122 54.181 52.037 0.037 0.000 0.627 114 A CB -0.537 18.551 19.000 0.147 0.000 0.818 114 A HN 0.364 nan 8.150 nan 0.000 0.445 115 D N -0.469 119.980 120.400 0.082 0.000 2.117 115 D HA -0.087 4.553 4.640 0.001 0.000 0.198 115 D C 2.079 178.390 176.300 0.018 0.000 0.982 115 D CA 1.474 55.519 54.000 0.075 0.000 0.828 115 D CB -0.350 40.516 40.800 0.111 0.000 0.967 115 D HN 0.355 nan 8.370 nan 0.000 0.464 116 G N 1.097 109.899 108.800 0.004 0.000 2.421 116 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 116 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 116 G C 1.972 176.855 174.900 -0.029 0.000 1.171 116 G CA 0.482 45.565 45.100 -0.029 0.000 0.775 116 G HN 0.335 nan 8.290 nan 0.000 0.543 117 I N 0.317 120.875 120.570 -0.019 0.000 2.286 117 I HA -0.168 4.003 4.170 0.001 0.000 0.248 117 I C 2.766 178.871 176.117 -0.019 0.000 1.115 117 I CA 1.111 62.399 61.300 -0.020 0.000 1.392 117 I CB -0.182 37.806 38.000 -0.020 0.000 1.065 117 I HN 0.244 nan 8.210 nan 0.000 0.418 118 M N 0.787 120.377 119.600 -0.017 0.000 2.065 118 M HA -0.237 4.243 4.480 0.001 0.000 0.259 118 M C 2.225 178.512 176.300 -0.021 0.000 1.069 118 M CA 2.045 57.325 55.300 -0.033 0.000 1.110 118 M CB 0.053 32.635 32.600 -0.030 0.000 1.328 118 M HN 0.080 nan 8.290 nan 0.000 0.405 119 I N 0.034 120.608 120.570 0.008 0.000 2.286 119 I HA -0.088 4.083 4.170 0.001 0.000 0.245 119 I C 2.688 178.832 176.117 0.046 0.000 1.104 119 I CA 1.482 62.843 61.300 0.101 0.000 1.397 119 I CB -2.313 35.753 38.000 0.110 0.000 1.072 119 I HN 0.414 nan 8.210 nan 0.000 0.417 120 G N 0.457 109.239 108.800 -0.031 0.000 2.446 120 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 120 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 120 G C 1.745 176.547 174.900 -0.164 0.000 1.168 120 G CA 1.502 46.544 45.100 -0.097 0.000 0.771 120 G HN 0.285 nan 8.290 nan 0.000 0.551 121 T N 0.609 115.100 114.554 -0.105 0.000 2.746 121 T HA -0.027 4.324 4.350 0.001 0.000 0.267 121 T C 2.458 177.077 174.700 -0.134 0.000 1.039 121 T CA 1.658 63.708 62.100 -0.083 0.000 1.142 121 T CB -0.488 68.424 68.868 0.074 0.000 0.866 121 T HN 0.360 nan 8.240 nan 0.000 0.444 122 G N 0.824 109.555 108.800 -0.114 0.000 2.443 122 G HA2 -0.087 3.873 3.960 0.001 0.000 0.219 122 G HA3 -0.087 3.873 3.960 0.001 0.000 0.219 122 G C 1.492 176.198 174.900 -0.323 0.000 1.131 122 G CA 0.580 45.594 45.100 -0.143 0.000 0.775 122 G HN 0.431 nan 8.290 nan 0.000 0.547 123 L N 0.820 121.740 121.223 -0.505 0.000 2.044 123 L HA 0.083 4.424 4.340 0.001 0.000 0.205 123 L C 2.839 179.397 176.870 -0.519 0.000 1.075 123 L CA 1.350 55.686 54.840 -0.840 0.000 0.747 123 L CB -0.597 41.160 42.059 -0.504 0.000 0.903 123 L HN 0.048 nan 8.230 nan 0.000 0.435 124 V N 0.384 119.995 119.914 -0.504 0.000 2.392 124 V HA -0.229 3.892 4.120 0.001 0.000 0.249 124 V C 2.603 178.357 176.094 -0.568 0.000 1.059 124 V CA 1.801 63.711 62.300 -0.649 0.000 1.051 124 V CB -1.631 29.513 31.823 -1.133 0.000 0.658 124 V HN 0.647 nan 8.190 nan 0.000 0.455 125 G N -0.407 108.168 108.800 -0.375 0.000 2.404 125 G HA2 -0.179 3.782 3.960 0.001 0.000 0.215 125 G HA3 -0.179 3.782 3.960 0.001 0.000 0.215 125 G C 1.690 176.689 174.900 0.165 0.000 1.174 125 G CA 0.845 45.966 45.100 0.034 0.000 0.780 125 G HN 0.620 nan 8.290 nan 0.000 0.537 126 A N -0.110 122.832 122.820 0.204 0.000 2.172 126 A HA 0.267 4.588 4.320 0.001 0.000 0.216 126 A C 2.101 179.709 177.584 0.039 0.000 1.154 126 A CA 0.837 52.993 52.037 0.199 0.000 0.701 126 A CB -0.181 18.966 19.000 0.245 0.000 0.789 126 A HN 0.381 nan 8.150 nan 0.000 0.465 127 L N -1.165 120.030 121.223 -0.047 0.000 2.766 127 L HA 0.107 4.448 4.340 0.001 0.000 0.242 127 L C 0.174 177.040 176.870 -0.008 0.000 1.136 127 L CA -0.199 54.625 54.840 -0.027 0.000 0.933 127 L CB 0.172 42.173 42.059 -0.097 0.000 1.241 127 L HN 0.041 nan 8.230 nan 0.000 0.522 128 T N 0.707 115.248 114.554 -0.021 0.000 2.870 128 T HA 0.044 4.394 4.350 0.001 0.000 0.300 128 T C 1.130 175.888 174.700 0.097 0.000 0.989 128 T CA 0.150 62.282 62.100 0.053 0.000 1.139 128 T CB 1.250 70.208 68.868 0.151 0.000 0.920 128 T HN 0.161 nan 8.240 nan 0.000 0.537 129 K N 1.711 122.195 120.400 0.141 0.000 2.296 129 K HA 0.067 4.387 4.320 0.001 0.000 0.200 129 K C 0.468 177.173 176.600 0.175 0.000 1.048 129 K CA 0.348 56.745 56.287 0.184 0.000 0.966 129 K CB 0.339 32.921 32.500 0.137 0.000 0.754 129 K HN 0.316 nan 8.250 nan 0.000 0.466 130 V N 2.773 122.758 119.914 0.118 0.000 2.338 130 V HA -0.036 4.085 4.120 0.001 0.000 0.255 130 V C 0.702 176.789 176.094 -0.012 0.000 1.082 130 V CA -0.288 61.996 62.300 -0.026 0.000 0.951 130 V CB -0.224 31.379 31.823 -0.367 0.000 1.102 130 V HN 0.224 nan 8.190 nan 0.000 0.489 131 Y N 4.334 124.615 120.300 -0.032 0.000 2.108 131 Y HA -0.390 4.160 4.550 0.001 0.000 0.274 131 Y C 2.654 178.567 175.900 0.022 0.000 1.229 131 Y CA 2.585 60.667 58.100 -0.031 0.000 1.129 131 Y CB -0.195 38.341 38.460 0.127 0.000 0.946 131 Y HN 0.593 nan 8.280 nan 0.000 0.509 132 S N -1.261 114.449 115.700 0.017 0.000 2.382 132 S HA -0.193 4.278 4.470 0.001 0.000 0.228 132 S C 1.826 176.514 174.600 0.147 0.000 1.027 132 S CA 1.384 59.619 58.200 0.059 0.000 0.991 132 S CB -0.599 62.611 63.200 0.016 0.000 0.823 132 S HN 0.579 nan 8.310 nan 0.000 0.469 133 Y N 1.870 122.198 120.300 0.048 0.000 2.373 133 Y HA 0.141 4.692 4.550 0.001 0.000 0.293 133 Y C 2.368 178.297 175.900 0.048 0.000 1.129 133 Y CA 0.283 58.401 58.100 0.029 0.000 1.226 133 Y CB -0.839 37.683 38.460 0.105 0.000 1.000 133 Y HN 0.259 nan 8.280 nan 0.000 0.549 134 R N -0.726 119.831 120.500 0.095 0.000 2.103 134 R HA -0.208 4.133 4.340 0.001 0.000 0.242 134 R C 1.872 178.155 176.300 -0.029 0.000 1.142 134 R CA 2.004 58.095 56.100 -0.014 0.000 0.960 134 R CB -0.746 29.254 30.300 -0.499 0.000 0.858 134 R HN 0.252 nan 8.270 nan 0.000 0.439 135 F N -0.192 119.848 119.950 0.149 0.000 2.407 135 F HA -0.092 4.435 4.527 0.001 0.000 0.299 135 F C 2.263 178.172 175.800 0.183 0.000 1.097 135 F CA 0.522 58.615 58.000 0.155 0.000 1.422 135 F CB -0.457 38.520 39.000 -0.037 0.000 1.067 135 F HN -0.209 nan 8.300 nan 0.000 0.539 136 V N -1.108 118.903 119.914 0.162 0.000 2.270 136 V HA -0.296 3.824 4.120 0.001 0.000 0.245 136 V C 2.054 178.077 176.094 -0.119 0.000 1.043 136 V CA 1.707 63.971 62.300 -0.059 0.000 1.014 136 V CB -0.893 30.736 31.823 -0.322 0.000 0.645 136 V HN 0.399 nan 8.190 nan 0.000 0.447 137 W N -1.086 120.249 121.300 0.058 0.000 2.342 137 W HA -0.231 4.430 4.660 0.001 0.000 0.297 137 W C 2.454 178.929 176.519 -0.073 0.000 1.213 137 W CA 1.224 58.552 57.345 -0.028 0.000 1.251 137 W CB -0.549 28.880 29.460 -0.051 0.000 1.136 137 W HN 0.389 nan 8.180 nan 0.000 0.526 138 W N 1.093 122.366 121.300 -0.046 0.000 2.358 138 W HA -0.215 4.446 4.660 0.002 0.000 0.303 138 W C 2.372 178.840 176.519 -0.085 0.000 1.208 138 W CA 2.888 60.092 57.345 -0.235 0.000 1.274 138 W CB -0.621 28.722 29.460 -0.195 0.000 1.138 138 W HN -0.140 nan 8.180 nan 0.000 0.515 139 A N 0.496 123.445 122.820 0.216 0.000 1.873 139 A HA -0.177 4.144 4.320 0.001 0.000 0.215 139 A C 2.001 179.491 177.584 -0.155 0.000 1.186 139 A CA 2.013 54.058 52.037 0.013 0.000 0.616 139 A CB -1.058 18.060 19.000 0.197 0.000 0.823 139 A HN 0.389 nan 8.150 nan 0.000 0.442 140 I N -0.642 119.875 120.570 -0.089 0.000 2.163 140 I HA -0.246 3.925 4.170 0.001 0.000 0.243 140 I C 2.848 178.899 176.117 -0.110 0.000 1.085 140 I CA 1.608 62.859 61.300 -0.081 0.000 1.347 140 I CB -0.311 37.672 38.000 -0.029 0.000 1.044 140 I HN 0.411 nan 8.210 nan 0.000 0.408 141 S N 0.094 115.705 115.700 -0.149 0.000 2.368 141 S HA -0.194 4.276 4.470 0.001 0.000 0.225 141 S C 2.049 176.481 174.600 -0.280 0.000 1.030 141 S CA 2.265 60.346 58.200 -0.198 0.000 0.999 141 S CB -0.337 62.707 63.200 -0.259 0.000 0.844 141 S HN 0.442 nan 8.310 nan 0.000 0.459 142 T N 1.736 116.001 114.554 -0.482 0.000 2.867 142 T HA 0.107 4.458 4.350 0.001 0.000 0.268 142 T C 2.015 176.572 174.700 -0.239 0.000 1.057 142 T CA 1.100 62.908 62.100 -0.486 0.000 1.136 142 T CB -0.516 67.814 68.868 -0.898 0.000 0.874 142 T HN 0.510 nan 8.240 nan 0.000 0.466 143 A N 1.451 124.160 122.820 -0.185 0.000 1.898 143 A HA 0.244 4.565 4.320 0.001 0.000 0.216 143 A C 2.643 180.217 177.584 -0.016 0.000 1.181 143 A CA 1.602 53.591 52.037 -0.080 0.000 0.620 143 A CB -1.032 17.925 19.000 -0.071 0.000 0.819 143 A HN 0.486 nan 8.150 nan 0.000 0.442 144 A N -0.514 122.287 122.820 -0.033 0.000 1.902 144 A HA -0.154 4.167 4.320 0.001 0.000 0.217 144 A C 2.286 179.926 177.584 0.092 0.000 1.181 144 A CA 1.898 53.950 52.037 0.025 0.000 0.623 144 A CB -0.563 18.431 19.000 -0.010 0.000 0.818 144 A HN 0.601 nan 8.150 nan 0.000 0.443 145 M N -0.429 119.190 119.600 0.031 0.000 2.086 145 M HA -0.125 4.356 4.480 0.001 0.000 0.261 145 M C 1.957 178.310 176.300 0.088 0.000 1.067 145 M CA 1.721 57.066 55.300 0.076 0.000 1.116 145 M CB -0.327 32.287 32.600 0.024 0.000 1.348 145 M HN 0.426 nan 8.290 nan 0.000 0.407 146 L N -0.801 120.456 121.223 0.057 0.000 2.079 146 L HA -0.256 4.085 4.340 0.001 0.000 0.210 146 L C 2.533 179.470 176.870 0.111 0.000 1.081 146 L CA 1.492 56.373 54.840 0.069 0.000 0.752 146 L CB -0.974 41.111 42.059 0.044 0.000 0.896 146 L HN 0.404 nan 8.230 nan 0.000 0.433 147 Y N 0.645 120.963 120.300 0.031 0.000 2.181 147 Y HA -0.226 4.324 4.550 0.001 0.000 0.288 147 Y C 2.341 178.296 175.900 0.091 0.000 1.146 147 Y CA 1.451 59.581 58.100 0.049 0.000 1.164 147 Y CB -0.078 38.386 38.460 0.007 0.000 0.982 147 Y HN 0.015 nan 8.280 nan 0.000 0.515 148 I N -0.301 120.313 120.570 0.073 0.000 2.202 148 I HA -0.319 3.851 4.170 0.001 0.000 0.242 148 I C 2.192 178.207 176.117 -0.170 0.000 1.091 148 I CA 1.286 62.559 61.300 -0.043 0.000 1.368 148 I CB -0.411 37.620 38.000 0.052 0.000 1.058 148 I HN 0.225 nan 8.210 nan 0.000 0.410 149 L N -0.660 120.503 121.223 -0.100 0.000 2.141 149 L HA -0.231 4.110 4.340 0.001 0.000 0.209 149 L C 2.657 179.484 176.870 -0.071 0.000 1.094 149 L CA 1.285 56.044 54.840 -0.135 0.000 0.763 149 L CB -0.813 41.196 42.059 -0.083 0.000 0.908 149 L HN 0.276 nan 8.230 nan 0.000 0.437 150 Y N 0.620 120.857 120.300 -0.105 0.000 2.145 150 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 150 Y C 2.416 178.338 175.900 0.035 0.000 1.145 150 Y CA 1.637 59.763 58.100 0.043 0.000 1.148 150 Y CB -0.148 38.315 38.460 0.005 0.000 0.981 150 Y HN -0.172 nan 8.280 nan 0.000 0.507 151 V N 0.494 120.370 119.914 -0.064 0.000 2.427 151 V HA -0.302 3.819 4.120 0.001 0.000 0.248 151 V C 2.399 178.366 176.094 -0.211 0.000 1.051 151 V CA 1.880 64.107 62.300 -0.122 0.000 1.048 151 V CB -0.704 30.991 31.823 -0.212 0.000 0.666 151 V HN 0.441 nan 8.190 nan 0.000 0.456 152 L N -1.419 119.583 121.223 -0.369 0.000 2.017 152 L HA -0.179 4.162 4.340 0.001 0.000 0.208 152 L C 2.386 179.193 176.870 -0.104 0.000 1.073 152 L CA 1.917 56.507 54.840 -0.418 0.000 0.745 152 L CB -0.619 41.191 42.059 -0.416 0.000 0.894 152 L HN 0.306 nan 8.230 nan 0.000 0.432 153 F N -0.286 119.445 119.950 -0.365 0.000 2.146 153 F HA -0.185 4.343 4.527 0.001 0.000 0.298 153 F C 1.986 177.418 175.800 -0.613 0.000 1.096 153 F CA 1.563 59.237 58.000 -0.543 0.000 1.275 153 F CB -0.005 38.480 39.000 -0.858 0.000 1.008 153 F HN -0.124 nan 8.300 nan 0.000 0.480 154 F N -1.030 118.846 119.950 -0.124 0.000 2.343 154 F HA 0.269 4.796 4.527 0.001 0.000 0.286 154 F C 2.540 178.270 175.800 -0.117 0.000 1.057 154 F CA 0.841 58.721 58.000 -0.199 0.000 1.365 154 F CB -1.361 37.401 39.000 -0.396 0.000 1.114 154 F HN -0.115 nan 8.300 nan 0.000 0.545 155 G N -0.310 108.551 108.800 0.102 0.000 2.394 155 G HA2 -0.185 3.776 3.960 0.001 0.000 0.214 155 G HA3 -0.185 3.776 3.960 0.001 0.000 0.214 155 G C 1.538 176.553 174.900 0.192 0.000 1.176 155 G CA 0.535 45.727 45.100 0.155 0.000 0.786 155 G HN 0.142 nan 8.290 nan 0.000 0.533 156 F N 1.769 121.662 119.950 -0.095 0.000 2.128 156 F HA 0.023 4.551 4.527 0.001 0.000 0.295 156 F C 3.093 178.722 175.800 -0.285 0.000 1.100 156 F CA 1.390 59.263 58.000 -0.212 0.000 1.260 156 F CB -1.008 37.906 39.000 -0.142 0.000 1.009 156 F HN 0.041 nan 8.300 nan 0.000 0.476 157 T N -1.155 113.486 114.554 0.145 0.000 2.737 157 T HA -0.258 4.092 4.350 0.001 0.000 0.269 157 T C 2.338 177.014 174.700 -0.040 0.000 1.040 157 T CA 1.741 63.907 62.100 0.110 0.000 1.142 157 T CB -0.627 68.176 68.868 -0.109 0.000 0.861 157 T HN 0.256 nan 8.240 nan 0.000 0.456 158 S N 0.476 116.148 115.700 -0.046 0.000 2.368 158 S HA -0.129 4.341 4.470 0.001 0.000 0.225 158 S C 2.066 176.603 174.600 -0.104 0.000 1.030 158 S CA 1.507 59.675 58.200 -0.052 0.000 0.999 158 S CB -0.212 62.976 63.200 -0.019 0.000 0.844 158 S HN 0.330 nan 8.310 nan 0.000 0.459 159 K N 0.951 121.247 120.400 -0.173 0.000 2.148 159 K HA 0.197 4.517 4.320 0.001 0.000 0.204 159 K C 1.968 178.411 176.600 -0.261 0.000 1.050 159 K CA 1.101 57.243 56.287 -0.242 0.000 0.942 159 K CB -0.541 31.730 32.500 -0.382 0.000 0.724 159 K HN 0.395 nan 8.250 nan 0.000 0.446 160 A N 0.179 122.816 122.820 -0.305 0.000 2.015 160 A HA -0.107 4.214 4.320 0.001 0.000 0.219 160 A C 1.839 179.357 177.584 -0.110 0.000 1.163 160 A CA 1.456 53.342 52.037 -0.253 0.000 0.646 160 A CB -0.359 18.500 19.000 -0.234 0.000 0.806 160 A HN 0.319 nan 8.150 nan 0.000 0.448 161 E N 0.345 120.494 120.200 -0.085 0.000 2.333 161 E HA -0.108 4.243 4.350 0.001 0.000 0.198 161 E C 1.977 178.545 176.600 -0.054 0.000 1.007 161 E CA 1.191 57.560 56.400 -0.052 0.000 0.845 161 E CB -0.111 29.563 29.700 -0.043 0.000 0.766 161 E HN 0.763 nan 8.360 nan 0.000 0.507 162 S N -1.047 114.609 115.700 -0.073 0.000 2.575 162 S HA 0.149 4.620 4.470 0.001 0.000 0.215 162 S C 0.769 175.334 174.600 -0.059 0.000 0.966 162 S CA -0.267 57.895 58.200 -0.063 0.000 0.911 162 S CB 0.170 63.327 63.200 -0.072 0.000 0.780 162 S HN -0.046 nan 8.310 nan 0.000 0.514 163 M N 2.505 122.066 119.600 -0.064 0.000 2.513 163 M HA 0.422 4.902 4.480 0.001 0.000 0.291 163 M C 0.603 176.884 176.300 -0.030 0.000 1.190 163 M CA -0.635 54.636 55.300 -0.049 0.000 0.960 163 M CB 0.783 33.346 32.600 -0.061 0.000 1.517 163 M HN 0.343 nan 8.290 nan 0.000 0.499 164 R N 1.212 121.701 120.500 -0.019 0.000 2.641 164 R HA 0.245 4.586 4.340 0.001 0.000 0.269 164 R C -1.913 174.381 176.300 -0.011 0.000 1.074 164 R CA -1.077 55.016 56.100 -0.011 0.000 1.133 164 R CB -0.382 29.916 30.300 -0.003 0.000 1.029 164 R HN 0.301 nan 8.270 nan 0.000 0.488 165 P HA -0.267 nan 4.420 nan 0.000 0.218 165 P C 0.494 177.788 177.300 -0.010 0.000 1.154 165 P CA 1.718 64.812 63.100 -0.010 0.000 0.872 165 P CB 0.052 31.746 31.700 -0.010 0.000 0.790 166 E N -0.558 119.637 120.200 -0.008 0.000 2.085 166 E HA -0.110 4.241 4.350 0.001 0.000 0.194 166 E C 2.144 178.732 176.600 -0.019 0.000 0.994 166 E CA 1.076 57.468 56.400 -0.012 0.000 0.801 166 E CB -0.436 29.262 29.700 -0.003 0.000 0.743 166 E HN 0.095 nan 8.360 nan 0.000 0.453 167 V N 1.229 121.135 119.914 -0.013 0.000 2.283 167 V HA -0.236 3.885 4.120 0.001 0.000 0.243 167 V C 2.330 178.440 176.094 0.027 0.000 1.039 167 V CA 1.734 64.026 62.300 -0.013 0.000 1.016 167 V CB -0.743 31.069 31.823 -0.019 0.000 0.650 167 V HN 0.315 nan 8.190 nan 0.000 0.449 168 A N 1.011 123.843 122.820 0.020 0.000 1.892 168 A HA -0.268 4.052 4.320 0.001 0.000 0.218 168 A C 2.568 180.190 177.584 0.064 0.000 1.188 168 A CA 2.858 54.928 52.037 0.054 0.000 0.631 168 A CB -0.931 18.077 19.000 0.013 0.000 0.822 168 A HN 0.695 nan 8.150 nan 0.000 0.447 169 S N -1.235 114.470 115.700 0.008 0.000 2.368 169 S HA -0.129 4.341 4.470 0.001 0.000 0.224 169 S C 1.852 176.418 174.600 -0.056 0.000 1.029 169 S CA 1.823 60.007 58.200 -0.026 0.000 0.988 169 S CB -1.206 61.974 63.200 -0.033 0.000 0.838 169 S HN 0.496 nan 8.310 nan 0.000 0.462 170 T N 1.881 116.405 114.554 -0.050 0.000 2.788 170 T HA 0.012 4.363 4.350 0.001 0.000 0.268 170 T C 1.292 175.924 174.700 -0.115 0.000 1.044 170 T CA 1.331 63.370 62.100 -0.101 0.000 1.139 170 T CB -0.594 68.204 68.868 -0.117 0.000 0.867 170 T HN 0.449 nan 8.240 nan 0.000 0.454 171 F N 2.713 122.579 119.950 -0.140 0.000 2.126 171 F HA -0.093 4.435 4.527 0.002 0.000 0.299 171 F C 2.083 177.808 175.800 -0.125 0.000 1.096 171 F CA 1.169 59.095 58.000 -0.123 0.000 1.255 171 F CB -0.276 38.673 39.000 -0.085 0.000 0.997 171 F HN -0.105 nan 8.300 nan 0.000 0.479 172 K N 0.323 120.509 120.400 -0.357 0.000 2.044 172 K HA -0.156 4.164 4.320 0.001 0.000 0.210 172 K C 2.217 178.590 176.600 -0.379 0.000 1.049 172 K CA 1.769 57.814 56.287 -0.402 0.000 0.927 172 K CB -1.151 31.239 32.500 -0.183 0.000 0.713 172 K HN 0.277 nan 8.250 nan 0.000 0.443 173 V N 2.044 121.792 119.914 -0.276 0.000 2.295 173 V HA -0.237 3.884 4.120 0.001 0.000 0.246 173 V C 2.532 178.454 176.094 -0.288 0.000 1.049 173 V CA 1.546 63.710 62.300 -0.226 0.000 1.024 173 V CB -0.506 31.212 31.823 -0.175 0.000 0.648 173 V HN 0.204 nan 8.190 nan 0.000 0.447 174 L N -0.386 120.599 121.223 -0.397 0.000 2.042 174 L HA -0.212 4.128 4.340 0.001 0.000 0.210 174 L C 2.755 179.410 176.870 -0.360 0.000 1.076 174 L CA 1.966 56.531 54.840 -0.458 0.000 0.749 174 L CB -0.650 41.059 42.059 -0.585 0.000 0.893 174 L HN 0.280 nan 8.230 nan 0.000 0.432 175 R N 0.371 120.507 120.500 -0.606 0.000 2.082 175 R HA -0.196 4.145 4.340 0.001 0.000 0.234 175 R C 2.157 178.307 176.300 -0.250 0.000 1.136 175 R CA 2.081 57.853 56.100 -0.547 0.000 0.935 175 R CB -0.242 29.516 30.300 -0.904 0.000 0.842 175 R HN 0.389 nan 8.270 nan 0.000 0.430 176 N N 0.235 118.813 118.700 -0.202 0.000 2.104 176 N HA -0.149 4.592 4.740 0.001 0.000 0.190 176 N C 1.839 177.318 175.510 -0.052 0.000 1.024 176 N CA 1.406 54.411 53.050 -0.074 0.000 0.853 176 N CB -0.464 37.984 38.487 -0.065 0.000 1.008 176 N HN 0.088 nan 8.380 nan 0.000 0.424 177 V N 1.103 120.984 119.914 -0.056 0.000 2.307 177 V HA -0.210 3.911 4.120 0.001 0.000 0.245 177 V C 2.680 178.826 176.094 0.087 0.000 1.045 177 V CA 2.198 64.515 62.300 0.027 0.000 1.024 177 V CB -1.083 30.767 31.823 0.044 0.000 0.651 177 V HN 0.562 nan 8.190 nan 0.000 0.449 178 T N -2.010 112.566 114.554 0.036 0.000 2.821 178 T HA -0.134 4.217 4.350 0.001 0.000 0.267 178 T C 1.836 176.438 174.700 -0.163 0.000 1.046 178 T CA 1.714 63.767 62.100 -0.079 0.000 1.139 178 T CB -0.385 68.245 68.868 -0.397 0.000 0.871 178 T HN 0.196 nan 8.240 nan 0.000 0.454 179 V N 1.339 121.165 119.914 -0.148 0.000 2.295 179 V HA -0.120 4.001 4.120 0.001 0.000 0.246 179 V C 2.961 179.061 176.094 0.009 0.000 1.049 179 V CA 1.600 63.838 62.300 -0.102 0.000 1.024 179 V CB -0.650 31.102 31.823 -0.119 0.000 0.648 179 V HN 0.425 nan 8.190 nan 0.000 0.447 180 V N -0.344 119.585 119.914 0.025 0.000 2.270 180 V HA -0.237 3.884 4.120 0.001 0.000 0.245 180 V C 2.284 178.459 176.094 0.134 0.000 1.043 180 V CA 1.991 64.324 62.300 0.055 0.000 1.014 180 V CB -0.506 31.337 31.823 0.034 0.000 0.645 180 V HN 0.415 nan 8.190 nan 0.000 0.447 181 L N -1.797 119.548 121.223 0.205 0.000 2.017 181 L HA -0.187 4.154 4.340 0.001 0.000 0.208 181 L C 2.510 179.658 176.870 0.463 0.000 1.073 181 L CA 1.883 56.902 54.840 0.298 0.000 0.745 181 L CB -0.633 41.643 42.059 0.360 0.000 0.894 181 L HN 0.390 nan 8.230 nan 0.000 0.432 182 W N 0.638 122.028 121.300 0.150 0.000 2.338 182 W HA -0.210 4.451 4.660 0.001 0.000 0.304 182 W C 3.057 179.673 176.519 0.162 0.000 1.212 182 W CA 1.554 58.965 57.345 0.109 0.000 1.264 182 W CB -1.143 28.277 29.460 -0.065 0.000 1.142 182 W HN 0.262 nan 8.180 nan 0.000 0.512 183 S N -0.625 115.265 115.700 0.317 0.000 2.507 183 S HA 0.078 4.549 4.470 0.001 0.000 0.235 183 S C 1.796 176.510 174.600 0.190 0.000 0.988 183 S CA 0.844 59.164 58.200 0.200 0.000 0.944 183 S CB -0.617 62.655 63.200 0.121 0.000 0.762 183 S HN 0.135 nan 8.310 nan 0.000 0.526 184 A N 0.325 123.259 122.820 0.191 0.000 2.072 184 A HA 0.229 4.549 4.320 0.001 0.000 0.216 184 A C 1.734 179.369 177.584 0.086 0.000 1.156 184 A CA 0.380 52.470 52.037 0.089 0.000 0.701 184 A CB -0.762 18.234 19.000 -0.007 0.000 0.816 184 A HN 0.509 nan 8.150 nan 0.000 0.458 185 Y N 0.924 121.288 120.300 0.107 0.000 2.145 185 Y HA -0.128 4.423 4.550 0.002 0.000 0.286 185 Y C 0.018 176.111 175.900 0.321 0.000 1.145 185 Y CA 2.193 60.416 58.100 0.205 0.000 1.148 185 Y CB -1.258 37.156 38.460 -0.076 0.000 0.981 185 Y HN 0.329 nan 8.280 nan 0.000 0.507 186 P HA -0.121 nan 4.420 nan 0.000 0.217 186 P C 1.704 179.413 177.300 0.683 0.000 1.150 186 P CA 1.610 64.992 63.100 0.470 0.000 0.832 186 P CB -0.005 31.792 31.700 0.161 0.000 0.787 187 V N 0.340 120.514 119.914 0.433 0.000 2.307 187 V HA -0.176 3.945 4.120 0.001 0.000 0.245 187 V C 2.871 179.119 176.094 0.256 0.000 1.045 187 V CA 1.588 64.085 62.300 0.327 0.000 1.024 187 V CB -1.214 30.721 31.823 0.186 0.000 0.651 187 V HN -0.068 nan 8.190 nan 0.000 0.449 188 V N -1.161 118.852 119.914 0.166 0.000 2.287 188 V HA -0.315 3.805 4.120 0.001 0.000 0.248 188 V C 2.024 178.223 176.094 0.174 0.000 1.053 188 V CA 2.504 64.795 62.300 -0.015 0.000 1.027 188 V CB -0.737 30.831 31.823 -0.424 0.000 0.646 188 V HN 0.770 nan 8.190 nan 0.000 0.447 189 W N 0.067 121.527 121.300 0.267 0.000 2.335 189 W HA -0.236 4.424 4.660 0.001 0.000 0.311 189 W C 2.248 178.933 176.519 0.277 0.000 1.213 189 W CA 1.827 59.420 57.345 0.413 0.000 1.274 189 W CB -0.230 29.596 29.460 0.609 0.000 1.148 189 W HN 0.198 nan 8.180 nan 0.000 0.498 190 L N 1.263 122.893 121.223 0.679 0.000 2.131 190 L HA -0.134 4.207 4.340 0.001 0.000 0.210 190 L C 2.143 179.112 176.870 0.166 0.000 1.092 190 L CA 2.175 57.218 54.840 0.338 0.000 0.759 190 L CB -0.736 41.343 42.059 0.034 0.000 0.903 190 L HN 0.311 nan 8.230 nan 0.000 0.435 191 I N -4.081 116.564 120.570 0.126 0.000 3.883 191 I HA 0.381 4.552 4.170 0.001 0.000 0.326 191 I C 1.135 177.275 176.117 0.038 0.000 1.283 191 I CA 0.110 61.447 61.300 0.061 0.000 1.161 191 I CB -0.703 37.317 38.000 0.033 0.000 1.012 191 I HN 0.097 nan 8.210 nan 0.000 0.421 192 G N 1.262 110.076 108.800 0.024 0.000 2.583 192 G HA2 0.255 4.215 3.960 0.001 0.000 0.280 192 G HA3 0.255 4.215 3.960 0.001 0.000 0.280 192 G C 0.868 175.765 174.900 -0.005 0.000 1.376 192 G CA 0.244 45.343 45.100 -0.002 0.000 1.043 192 G HN 0.285 nan 8.290 nan 0.000 0.538 193 S N -1.109 114.602 115.700 0.018 0.000 2.500 193 S HA -0.074 4.397 4.470 0.001 0.000 0.239 193 S C 1.531 176.147 174.600 0.028 0.000 0.989 193 S CA 1.603 59.837 58.200 0.056 0.000 0.951 193 S CB -0.072 63.175 63.200 0.079 0.000 0.759 193 S HN 0.545 nan 8.310 nan 0.000 0.523 194 E N 1.289 121.337 120.200 -0.252 0.000 2.299 194 E HA 0.288 4.639 4.350 0.001 0.000 0.193 194 E C 1.483 177.507 176.600 -0.961 0.000 0.998 194 E CA 0.690 56.690 56.400 -0.667 0.000 0.851 194 E CB -0.125 28.753 29.700 -1.369 0.000 0.795 194 E HN 0.623 nan 8.360 nan 0.000 0.492 195 G N 0.114 108.573 108.800 -0.569 0.000 3.244 195 G HA2 0.536 4.496 3.960 0.001 0.000 0.197 195 G HA3 0.536 4.496 3.960 0.001 0.000 0.197 195 G C -0.709 174.363 174.900 0.287 0.000 1.531 195 G CA -0.130 44.831 45.100 -0.232 0.000 0.747 195 G HN 0.174 nan 8.290 nan 0.000 0.763 196 A N 0.514 123.543 122.820 0.348 0.000 2.350 196 A HA 0.529 4.850 4.320 0.001 0.000 0.293 196 A C 1.210 178.892 177.584 0.164 0.000 1.231 196 A CA 0.429 52.639 52.037 0.288 0.000 0.883 196 A CB 0.166 19.248 19.000 0.138 0.000 1.133 196 A HN 1.321 nan 8.150 nan 0.000 0.533 197 G N 2.504 111.402 108.800 0.163 0.000 3.286 197 G HA2 0.066 4.027 3.960 0.001 0.000 0.213 197 G HA3 0.066 4.027 3.960 0.001 0.000 0.213 197 G C 0.882 175.816 174.900 0.057 0.000 1.274 197 G CA 0.284 45.441 45.100 0.095 0.000 1.218 197 G HN 0.801 nan 8.290 nan 0.000 0.504 198 I N -0.638 119.963 120.570 0.051 0.000 2.248 198 I HA -0.129 4.042 4.170 0.001 0.000 0.248 198 I C 0.742 176.870 176.117 0.018 0.000 1.107 198 I CA 0.762 62.079 61.300 0.028 0.000 1.373 198 I CB -0.203 37.809 38.000 0.020 0.000 1.055 198 I HN -0.022 nan 8.210 nan 0.000 0.418 199 V N 2.434 122.358 119.914 0.016 0.000 2.459 199 V HA 0.301 4.422 4.120 0.001 0.000 0.295 199 V C -2.071 174.034 176.094 0.018 0.000 1.029 199 V CA -1.663 60.640 62.300 0.004 0.000 0.874 199 V CB 1.407 33.217 31.823 -0.022 0.000 0.985 199 V HN 0.018 nan 8.190 nan 0.000 0.438 200 P HA 0.066 nan 4.420 nan 0.000 0.272 200 P C 0.728 178.065 177.300 0.062 0.000 1.223 200 P CA -0.320 62.807 63.100 0.045 0.000 0.784 200 P CB 1.150 32.881 31.700 0.051 0.000 0.923 201 L N 2.664 123.940 121.223 0.087 0.000 2.189 201 L HA -0.187 4.154 4.340 0.001 0.000 0.214 201 L C 2.076 179.046 176.870 0.167 0.000 1.097 201 L CA 1.757 56.678 54.840 0.134 0.000 0.764 201 L CB -1.471 40.679 42.059 0.152 0.000 0.900 201 L HN 0.477 nan 8.230 nan 0.000 0.436 202 N N -0.135 118.659 118.700 0.157 0.000 2.028 202 N HA -0.220 4.520 4.740 0.001 0.000 0.194 202 N C 1.774 177.402 175.510 0.197 0.000 1.050 202 N CA 2.055 55.234 53.050 0.216 0.000 0.848 202 N CB -0.047 38.550 38.487 0.183 0.000 1.038 202 N HN 0.335 nan 8.380 nan 0.000 0.423 203 I N 1.689 122.312 120.570 0.087 0.000 2.361 203 I HA -0.145 4.026 4.170 0.001 0.000 0.251 203 I C 2.437 178.481 176.117 -0.121 0.000 1.133 203 I CA 0.959 62.238 61.300 -0.035 0.000 1.413 203 I CB -1.385 36.594 38.000 -0.034 0.000 1.073 203 I HN 0.392 nan 8.210 nan 0.000 0.424 204 E N 0.926 121.089 120.200 -0.061 0.000 2.031 204 E HA -0.204 4.147 4.350 0.001 0.000 0.193 204 E C 1.981 178.517 176.600 -0.106 0.000 0.994 204 E CA 2.069 58.391 56.400 -0.131 0.000 0.800 204 E CB 0.142 29.823 29.700 -0.031 0.000 0.752 204 E HN 0.386 nan 8.360 nan 0.000 0.447 205 T N 2.215 116.807 114.554 0.063 0.000 2.849 205 T HA -0.138 4.213 4.350 0.001 0.000 0.270 205 T C 1.653 176.351 174.700 -0.003 0.000 1.066 205 T CA 0.653 62.843 62.100 0.151 0.000 1.130 205 T CB -0.077 68.927 68.868 0.227 0.000 0.864 205 T HN 0.171 nan 8.240 nan 0.000 0.481 206 L N 0.545 121.559 121.223 -0.349 0.000 2.131 206 L HA 0.102 4.442 4.340 0.001 0.000 0.206 206 L C 2.051 178.652 176.870 -0.448 0.000 1.087 206 L CA 1.406 55.749 54.840 -0.828 0.000 0.767 206 L CB -0.648 40.567 42.059 -1.406 0.000 0.917 206 L HN 0.325 nan 8.230 nan 0.000 0.441 207 L N -1.091 119.932 121.223 -0.334 0.000 2.005 207 L HA -0.216 4.124 4.340 0.001 0.000 0.207 207 L C 2.584 179.344 176.870 -0.184 0.000 1.072 207 L CA 1.054 55.716 54.840 -0.297 0.000 0.744 207 L CB -0.702 41.132 42.059 -0.375 0.000 0.895 207 L HN 0.107 nan 8.230 nan 0.000 0.433 208 F N -0.627 119.267 119.950 -0.093 0.000 2.161 208 F HA -0.270 4.258 4.527 0.002 0.000 0.300 208 F C 2.598 178.445 175.800 0.079 0.000 1.089 208 F CA 1.212 59.202 58.000 -0.018 0.000 1.282 208 F CB -0.591 38.490 39.000 0.136 0.000 1.010 208 F HN 0.065 nan 8.300 nan 0.000 0.485 209 M N -0.321 119.437 119.600 0.264 0.000 2.117 209 M HA -0.174 4.307 4.480 0.001 0.000 0.262 209 M C 2.095 178.433 176.300 0.063 0.000 1.065 209 M CA 1.563 56.978 55.300 0.191 0.000 1.114 209 M CB -0.466 32.199 32.600 0.108 0.000 1.361 209 M HN 0.019 nan 8.290 nan 0.000 0.408 210 V N 0.514 120.414 119.914 -0.023 0.000 2.379 210 V HA -0.249 3.872 4.120 0.001 0.000 0.245 210 V C 2.425 178.527 176.094 0.014 0.000 1.044 210 V CA 0.972 63.248 62.300 -0.039 0.000 1.036 210 V CB -0.743 31.015 31.823 -0.107 0.000 0.664 210 V HN 0.345 nan 8.190 nan 0.000 0.453 211 L N 0.140 121.367 121.223 0.007 0.000 2.017 211 L HA -0.134 4.207 4.340 0.001 0.000 0.208 211 L C 2.212 179.197 176.870 0.191 0.000 1.073 211 L CA 1.905 56.755 54.840 0.017 0.000 0.745 211 L CB -1.189 40.704 42.059 -0.277 0.000 0.894 211 L HN 0.323 nan 8.230 nan 0.000 0.432 212 D N -0.983 119.578 120.400 0.268 0.000 2.084 212 D HA -0.143 4.498 4.640 0.001 0.000 0.194 212 D C 2.371 178.796 176.300 0.208 0.000 0.990 212 D CA 1.276 55.471 54.000 0.324 0.000 0.826 212 D CB -0.260 40.807 40.800 0.444 0.000 0.971 212 D HN 0.121 nan 8.370 nan 0.000 0.453 213 V N 0.895 120.888 119.914 0.131 0.000 2.343 213 V HA -0.224 3.897 4.120 0.001 0.000 0.247 213 V C 2.512 178.685 176.094 0.132 0.000 1.051 213 V CA 1.738 64.093 62.300 0.092 0.000 1.036 213 V CB -0.558 31.282 31.823 0.027 0.000 0.654 213 V HN 0.133 nan 8.190 nan 0.000 0.451 214 S N 0.495 116.273 115.700 0.130 0.000 2.356 214 S HA -0.163 4.307 4.470 0.001 0.000 0.223 214 S C 2.162 176.896 174.600 0.223 0.000 1.032 214 S CA 1.446 59.736 58.200 0.150 0.000 1.005 214 S CB -0.563 62.710 63.200 0.121 0.000 0.867 214 S HN 0.653 nan 8.310 nan 0.000 0.449 215 A N 0.889 123.853 122.820 0.240 0.000 2.121 215 A HA -0.053 4.268 4.320 0.001 0.000 0.218 215 A C 1.920 179.634 177.584 0.216 0.000 1.154 215 A CA 1.234 53.436 52.037 0.275 0.000 0.679 215 A CB -0.144 19.011 19.000 0.258 0.000 0.795 215 A HN 0.468 nan 8.150 nan 0.000 0.458 216 K N -1.726 118.808 120.400 0.223 0.000 2.378 216 K HA 0.189 4.510 4.320 0.001 0.000 0.222 216 K C 1.736 178.551 176.600 0.359 0.000 1.178 216 K CA 0.678 57.100 56.287 0.225 0.000 0.827 216 K CB -0.181 32.442 32.500 0.204 0.000 1.412 216 K HN 0.101 nan 8.250 nan 0.000 0.443 217 V N 1.662 121.769 119.914 0.322 0.000 2.295 217 V HA -0.176 3.945 4.120 0.001 0.000 0.246 217 V C 2.328 178.653 176.094 0.385 0.000 1.049 217 V CA 2.395 64.919 62.300 0.373 0.000 1.024 217 V CB -1.015 30.897 31.823 0.148 0.000 0.648 217 V HN 0.588 nan 8.190 nan 0.000 0.447 218 G N -0.697 108.265 108.800 0.269 0.000 2.433 218 G HA2 -0.324 3.637 3.960 0.001 0.000 0.216 218 G HA3 -0.324 3.637 3.960 0.001 0.000 0.216 218 G C 1.568 176.622 174.900 0.256 0.000 1.186 218 G CA 1.096 46.328 45.100 0.221 0.000 0.779 218 G HN 0.457 nan 8.290 nan 0.000 0.543 219 F N 2.525 122.553 119.950 0.129 0.000 2.095 219 F HA -0.023 4.504 4.527 0.001 0.000 0.298 219 F C 2.587 178.421 175.800 0.057 0.000 1.104 219 F CA 1.763 59.815 58.000 0.086 0.000 1.232 219 F CB -0.640 38.427 39.000 0.112 0.000 0.987 219 F HN 0.118 nan 8.300 nan 0.000 0.475 220 G N 0.742 109.830 108.800 0.480 0.000 2.446 220 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 220 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 220 G C 1.821 176.762 174.900 0.070 0.000 1.168 220 G CA 1.226 46.421 45.100 0.159 0.000 0.771 220 G HN 0.454 nan 8.290 nan 0.000 0.551 221 L N 0.124 121.549 121.223 0.337 0.000 2.017 221 L HA -0.051 4.290 4.340 0.001 0.000 0.208 221 L C 2.902 179.825 176.870 0.088 0.000 1.073 221 L CA 0.885 55.904 54.840 0.298 0.000 0.745 221 L CB -0.383 41.836 42.059 0.268 0.000 0.894 221 L HN 0.204 nan 8.230 nan 0.000 0.432 222 I N -0.653 119.921 120.570 0.007 0.000 2.208 222 I HA -0.326 3.845 4.170 0.001 0.000 0.245 222 I C 2.463 178.476 176.117 -0.173 0.000 1.097 222 I CA 1.231 62.475 61.300 -0.094 0.000 1.363 222 I CB -0.263 37.638 38.000 -0.165 0.000 1.051 222 I HN 0.252 nan 8.210 nan 0.000 0.413 223 L N 0.795 121.864 121.223 -0.256 0.000 2.007 223 L HA -0.089 4.251 4.340 0.001 0.000 0.205 223 L C 2.198 178.871 176.870 -0.328 0.000 1.073 223 L CA 1.735 56.373 54.840 -0.337 0.000 0.744 223 L CB -0.489 41.341 42.059 -0.382 0.000 0.898 223 L HN 0.081 nan 8.230 nan 0.000 0.435 224 L N -0.386 120.639 121.223 -0.329 0.000 2.450 224 L HA -0.108 4.233 4.340 0.001 0.000 0.224 224 L C 1.873 178.662 176.870 -0.135 0.000 1.149 224 L CA 0.729 55.334 54.840 -0.392 0.000 0.816 224 L CB -0.443 41.317 42.059 -0.499 0.000 0.932 224 L HN 0.300 nan 8.230 nan 0.000 0.449 225 R N -0.798 119.674 120.500 -0.046 0.000 2.432 225 R HA 0.113 4.454 4.340 0.001 0.000 0.260 225 R C 0.634 176.945 176.300 0.018 0.000 0.935 225 R CA -0.060 56.068 56.100 0.046 0.000 1.080 225 R CB 0.490 30.849 30.300 0.098 0.000 1.155 225 R HN 0.262 nan 8.270 nan 0.000 0.531 226 S N -0.662 115.011 115.700 -0.045 0.000 2.718 226 S HA 0.374 4.845 4.470 0.001 0.000 0.300 226 S C 0.813 175.424 174.600 0.018 0.000 1.117 226 S CA -0.967 57.212 58.200 -0.035 0.000 1.002 226 S CB 2.219 65.359 63.200 -0.099 0.000 1.092 226 S HN -0.052 nan 8.310 nan 0.000 0.542 227 R N 0.301 120.841 120.500 0.066 0.000 2.310 227 R HA 0.245 4.586 4.340 0.001 0.000 0.202 227 R C 2.052 178.432 176.300 0.133 0.000 0.933 227 R CA 0.730 56.952 56.100 0.204 0.000 1.054 227 R CB -1.425 28.955 30.300 0.134 0.000 0.985 227 R HN 0.838 nan 8.270 nan 0.000 0.489 228 A N 1.802 124.598 122.820 -0.039 0.000 1.978 228 A HA -0.159 4.162 4.320 0.001 0.000 0.220 228 A C 2.016 179.452 177.584 -0.246 0.000 1.170 228 A CA 1.380 53.343 52.037 -0.123 0.000 0.636 228 A CB -0.596 18.296 19.000 -0.180 0.000 0.810 228 A HN 0.455 nan 8.150 nan 0.000 0.448 229 I N -4.660 115.639 120.570 -0.451 0.000 3.334 229 I HA 0.152 4.323 4.170 0.001 0.000 0.282 229 I C -0.085 175.827 176.117 -0.341 0.000 1.313 229 I CA 0.016 60.895 61.300 -0.702 0.000 1.396 229 I CB -0.281 37.189 38.000 -0.883 0.000 1.054 229 I HN 0.042 nan 8.210 nan 0.000 0.495 230 F N 2.005 121.964 119.950 0.016 0.000 2.397 230 F HA 0.685 5.212 4.527 0.001 0.000 0.331 230 F C 1.313 177.153 175.800 0.066 0.000 1.090 230 F CA -0.540 57.501 58.000 0.067 0.000 1.065 230 F CB 1.112 40.134 39.000 0.038 0.000 1.184 230 F HN -0.101 nan 8.300 nan 0.000 0.499 231 G N 0.000 108.954 108.800 0.256 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.192 45.100 0.154 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925