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 2ntu_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 GFXXXXXSMR 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 0.000 174.572 174.700 -0.213 0.000 1.109 5 T CA 0.000 61.835 62.100 -0.441 0.000 1.349 5 T CB 0.000 68.747 68.868 -0.202 0.000 0.612 6 G N 0.115 108.874 108.800 -0.068 0.000 2.956 6 G HA2 0.236 4.196 3.960 0.001 0.000 0.207 6 G HA3 0.236 4.196 3.960 0.001 0.000 0.207 6 G C 0.417 175.369 174.900 0.087 0.000 1.162 6 G CA -0.188 44.919 45.100 0.012 0.000 0.796 6 G HN 0.719 nan 8.290 nan 0.000 0.527 7 R N 0.171 120.761 120.500 0.151 0.000 2.229 7 R HA 0.266 4.606 4.340 0.001 0.000 0.332 7 R C -1.773 174.722 176.300 0.325 0.000 0.989 7 R CA -1.781 54.447 56.100 0.212 0.000 0.842 7 R CB 1.840 32.274 30.300 0.222 0.000 1.119 7 R HN -0.050 nan 8.270 nan 0.000 0.456 8 P HA -0.215 nan 4.420 nan 0.000 0.218 8 P C 0.800 178.127 177.300 0.045 0.000 1.149 8 P CA 1.081 64.276 63.100 0.158 0.000 0.817 8 P CB 0.241 32.014 31.700 0.120 0.000 0.785 9 E N 0.362 120.649 120.200 0.146 0.000 2.515 9 E HA -0.172 4.179 4.350 0.001 0.000 0.201 9 E C 1.739 178.334 176.600 -0.008 0.000 1.071 9 E CA 0.526 57.014 56.400 0.147 0.000 0.880 9 E CB -1.320 28.538 29.700 0.264 0.000 0.828 9 E HN 0.536 nan 8.360 nan 0.000 0.540 10 W N 1.307 122.584 121.300 -0.037 0.000 2.338 10 W HA -0.227 4.434 4.660 0.001 0.000 0.304 10 W C 1.621 178.054 176.519 -0.142 0.000 1.212 10 W CA 0.748 58.060 57.345 -0.056 0.000 1.264 10 W CB -0.928 28.506 29.460 -0.043 0.000 1.142 10 W HN 0.077 nan 8.180 nan 0.000 0.512 11 I N 1.281 120.958 120.570 -1.489 0.000 2.264 11 I HA -0.191 3.980 4.170 0.001 0.000 0.248 11 I C 2.057 177.681 176.117 -0.821 0.000 1.111 11 I CA 1.441 61.814 61.300 -1.545 0.000 1.382 11 I CB -0.865 36.012 38.000 -1.871 0.000 1.060 11 I HN 0.075 nan 8.210 nan 0.000 0.418 12 W N -0.123 121.040 121.300 -0.228 0.000 2.518 12 W HA 0.059 4.719 4.660 0.001 0.000 0.273 12 W C 2.231 178.763 176.519 0.022 0.000 1.247 12 W CA 0.136 57.428 57.345 -0.087 0.000 1.288 12 W CB -0.601 28.835 29.460 -0.040 0.000 1.107 12 W HN 0.037 nan 8.180 nan 0.000 0.586 13 L N 0.431 121.769 121.223 0.192 0.000 2.093 13 L HA -0.111 4.230 4.340 0.001 0.000 0.208 13 L C 2.696 179.692 176.870 0.210 0.000 1.085 13 L CA 1.159 56.145 54.840 0.243 0.000 0.755 13 L CB -1.176 40.950 42.059 0.112 0.000 0.904 13 L HN 0.030 nan 8.230 nan 0.000 0.435 14 A N 0.146 123.045 122.820 0.132 0.000 1.855 14 A HA -0.172 4.148 4.320 0.001 0.000 0.215 14 A C 2.298 179.925 177.584 0.073 0.000 1.191 14 A CA 1.222 53.337 52.037 0.130 0.000 0.613 14 A CB -0.751 18.362 19.000 0.189 0.000 0.829 14 A HN 0.325 nan 8.150 nan 0.000 0.442 15 L N -0.558 120.678 121.223 0.020 0.000 2.079 15 L HA -0.177 4.164 4.340 0.001 0.000 0.210 15 L C 2.543 179.410 176.870 -0.005 0.000 1.081 15 L CA 1.639 56.495 54.840 0.027 0.000 0.752 15 L CB -0.709 41.392 42.059 0.070 0.000 0.896 15 L HN 0.515 nan 8.230 nan 0.000 0.433 16 G N -1.680 107.091 108.800 -0.049 0.000 2.403 16 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 16 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 16 G C 1.455 176.144 174.900 -0.352 0.000 1.154 16 G CA 0.976 45.839 45.100 -0.396 0.000 0.784 16 G HN 0.304 nan 8.290 nan 0.000 0.538 17 T N 1.823 116.333 114.554 -0.074 0.000 2.652 17 T HA -0.087 4.264 4.350 0.001 0.000 0.267 17 T C 2.836 177.652 174.700 0.193 0.000 1.039 17 T CA 1.795 63.956 62.100 0.101 0.000 1.153 17 T CB -0.481 68.458 68.868 0.119 0.000 0.863 17 T HN 0.364 nan 8.240 nan 0.000 0.428 18 A N 1.136 124.025 122.820 0.114 0.000 1.883 18 A HA -0.033 4.287 4.320 0.001 0.000 0.217 18 A C 2.333 179.940 177.584 0.039 0.000 1.186 18 A CA 1.419 53.511 52.037 0.092 0.000 0.624 18 A CB -0.925 18.109 19.000 0.058 0.000 0.822 18 A HN 0.494 nan 8.150 nan 0.000 0.444 19 L N -1.167 120.053 121.223 -0.004 0.000 2.093 19 L HA -0.167 4.173 4.340 0.001 0.000 0.208 19 L C 2.701 179.553 176.870 -0.030 0.000 1.085 19 L CA 0.868 55.689 54.840 -0.032 0.000 0.755 19 L CB -0.445 41.585 42.059 -0.048 0.000 0.904 19 L HN 0.323 nan 8.230 nan 0.000 0.435 20 M N -0.474 119.124 119.600 -0.004 0.000 2.254 20 M HA -0.030 4.451 4.480 0.001 0.000 0.265 20 M C 2.346 178.676 176.300 0.049 0.000 1.066 20 M CA 1.459 56.789 55.300 0.050 0.000 1.123 20 M CB -1.548 31.123 32.600 0.118 0.000 1.388 20 M HN 0.284 nan 8.290 nan 0.000 0.425 21 G N 0.419 109.251 108.800 0.053 0.000 2.433 21 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 21 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 21 G C 1.473 176.269 174.900 -0.172 0.000 1.186 21 G CA 0.499 45.468 45.100 -0.217 0.000 0.779 21 G HN 0.310 nan 8.290 nan 0.000 0.543 22 L N 1.537 122.702 121.223 -0.098 0.000 2.046 22 L HA 0.102 4.443 4.340 0.001 0.000 0.208 22 L C 3.099 179.891 176.870 -0.131 0.000 1.077 22 L CA 1.776 56.559 54.840 -0.094 0.000 0.747 22 L CB -1.047 40.969 42.059 -0.072 0.000 0.896 22 L HN 0.254 nan 8.230 nan 0.000 0.432 23 G N -1.948 106.745 108.800 -0.179 0.000 2.422 23 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 23 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 23 G C 1.577 176.215 174.900 -0.436 0.000 1.146 23 G CA 1.271 46.136 45.100 -0.391 0.000 0.769 23 G HN 0.374 nan 8.290 nan 0.000 0.547 24 T N 1.395 115.850 114.554 -0.167 0.000 2.708 24 T HA -0.038 4.313 4.350 0.001 0.000 0.266 24 T C 2.433 177.112 174.700 -0.035 0.000 1.037 24 T CA 0.980 63.057 62.100 -0.038 0.000 1.146 24 T CB -0.209 68.634 68.868 -0.041 0.000 0.865 24 T HN 0.169 nan 8.240 nan 0.000 0.435 25 L N -0.386 120.790 121.223 -0.078 0.000 2.093 25 L HA -0.058 4.282 4.340 0.001 0.000 0.208 25 L C 2.381 179.256 176.870 0.008 0.000 1.085 25 L CA 1.293 56.111 54.840 -0.038 0.000 0.755 25 L CB -0.658 41.369 42.059 -0.054 0.000 0.904 25 L HN 0.226 nan 8.230 nan 0.000 0.435 26 Y N 0.550 120.769 120.300 -0.135 0.000 2.114 26 Y HA -0.305 4.245 4.550 0.001 0.000 0.282 26 Y C 2.304 178.244 175.900 0.067 0.000 1.165 26 Y CA 1.559 59.604 58.100 -0.093 0.000 1.148 26 Y CB -0.368 37.966 38.460 -0.210 0.000 0.972 26 Y HN -0.009 nan 8.280 nan 0.000 0.504 27 F N -0.642 119.309 119.950 0.001 0.000 2.259 27 F HA -0.120 4.408 4.527 0.001 0.000 0.298 27 F C 2.338 178.133 175.800 -0.009 0.000 1.088 27 F CA 0.672 58.659 58.000 -0.023 0.000 1.358 27 F CB -1.220 37.855 39.000 0.125 0.000 1.040 27 F HN 0.099 nan 8.300 nan 0.000 0.505 28 L N -0.704 120.614 121.223 0.158 0.000 2.017 28 L HA -0.218 4.122 4.340 0.001 0.000 0.208 28 L C 2.396 179.251 176.870 -0.024 0.000 1.073 28 L CA 0.914 55.793 54.840 0.064 0.000 0.745 28 L CB -0.550 41.530 42.059 0.035 0.000 0.894 28 L HN -0.066 nan 8.230 nan 0.000 0.432 29 V N -0.152 119.731 119.914 -0.053 0.000 2.233 29 V HA -0.378 3.742 4.120 0.001 0.000 0.247 29 V C 2.454 178.466 176.094 -0.137 0.000 1.050 29 V CA 2.187 64.437 62.300 -0.084 0.000 1.010 29 V CB -0.679 31.104 31.823 -0.066 0.000 0.637 29 V HN 0.436 nan 8.190 nan 0.000 0.444 30 K N 0.421 120.691 120.400 -0.217 0.000 2.089 30 K HA -0.205 4.116 4.320 0.001 0.000 0.210 30 K C 1.939 178.388 176.600 -0.250 0.000 1.048 30 K CA 1.814 57.986 56.287 -0.192 0.000 0.926 30 K CB -0.626 31.748 32.500 -0.210 0.000 0.714 30 K HN 0.559 nan 8.250 nan 0.000 0.448 31 G N 0.336 108.897 108.800 -0.398 0.000 2.848 31 G HA2 -0.008 3.953 3.960 0.001 0.000 0.208 31 G HA3 -0.008 3.953 3.960 0.001 0.000 0.208 31 G C 0.337 174.938 174.900 -0.498 0.000 1.152 31 G CA -0.273 44.197 45.100 -1.050 0.000 0.789 31 G HN 0.161 nan 8.290 nan 0.000 0.531 32 M N 0.641 120.083 119.600 -0.263 0.000 2.252 32 M HA 0.344 4.824 4.480 0.001 0.000 0.348 32 M C 1.491 177.709 176.300 -0.137 0.000 1.334 32 M CA 1.380 56.586 55.300 -0.156 0.000 1.071 32 M CB 0.839 33.382 32.600 -0.095 0.000 1.763 32 M HN 0.281 nan 8.290 nan 0.000 0.452 33 G N 1.875 110.616 108.800 -0.099 0.000 2.493 33 G HA2 -0.199 3.762 3.960 0.001 0.000 0.206 33 G HA3 -0.199 3.762 3.960 0.001 0.000 0.206 33 G C -0.118 174.756 174.900 -0.044 0.000 1.109 33 G CA -0.431 44.634 45.100 -0.059 0.000 0.689 33 G HN 0.573 nan 8.290 nan 0.000 0.516 34 V N 2.868 122.725 119.914 -0.094 0.000 2.540 34 V HA 0.422 4.542 4.120 0.001 0.000 0.297 34 V C 1.613 177.708 176.094 0.001 0.000 1.024 34 V CA 1.502 63.783 62.300 -0.032 0.000 1.105 34 V CB 1.245 32.976 31.823 -0.153 0.000 0.938 34 V HN 1.131 nan 8.190 nan 0.000 0.482 35 S N 1.837 117.577 115.700 0.067 0.000 2.539 35 S HA 0.061 4.532 4.470 0.001 0.000 0.226 35 S C 0.570 175.215 174.600 0.075 0.000 1.054 35 S CA 0.053 58.286 58.200 0.055 0.000 0.910 35 S CB -0.081 63.151 63.200 0.053 0.000 0.818 35 S HN 0.773 nan 8.310 nan 0.000 0.490 36 D N 3.719 124.203 120.400 0.140 0.000 2.412 36 D HA 0.222 4.863 4.640 0.001 0.000 0.257 36 D C -1.568 174.760 176.300 0.046 0.000 1.217 36 D CA -1.465 52.615 54.000 0.134 0.000 0.897 36 D CB 1.220 42.180 40.800 0.267 0.000 1.132 36 D HN 0.082 nan 8.370 nan 0.000 0.493 37 P HA -0.119 nan 4.420 nan 0.000 0.216 37 P C 0.481 177.764 177.300 -0.030 0.000 1.150 37 P CA 0.994 64.094 63.100 -0.001 0.000 0.837 37 P CB 0.252 31.950 31.700 -0.002 0.000 0.786 38 D N -0.759 119.630 120.400 -0.019 0.000 2.097 38 D HA -0.106 4.534 4.640 0.001 0.000 0.197 38 D C 2.115 178.397 176.300 -0.031 0.000 0.984 38 D CA 1.525 55.499 54.000 -0.043 0.000 0.826 38 D CB -0.740 40.080 40.800 0.034 0.000 0.973 38 D HN -0.006 nan 8.370 nan 0.000 0.460 39 A N 0.558 123.337 122.820 -0.068 0.000 1.933 39 A HA -0.223 4.097 4.320 0.001 0.000 0.218 39 A C 1.970 179.603 177.584 0.082 0.000 1.175 39 A CA 1.468 53.428 52.037 -0.129 0.000 0.628 39 A CB -0.436 18.137 19.000 -0.712 0.000 0.814 39 A HN 0.088 nan 8.150 nan 0.000 0.444 40 K N -0.193 120.223 120.400 0.028 0.000 2.152 40 K HA -0.160 4.161 4.320 0.001 0.000 0.206 40 K C 2.065 178.686 176.600 0.035 0.000 1.048 40 K CA 1.683 58.004 56.287 0.057 0.000 0.933 40 K CB -0.120 32.383 32.500 0.005 0.000 0.721 40 K HN 0.468 nan 8.250 nan 0.000 0.447 41 K N -0.223 120.130 120.400 -0.079 0.000 2.002 41 K HA -0.118 4.203 4.320 0.001 0.000 0.209 41 K C 1.970 178.451 176.600 -0.199 0.000 1.048 41 K CA 1.545 57.712 56.287 -0.200 0.000 0.930 41 K CB -0.196 32.057 32.500 -0.410 0.000 0.714 41 K HN 0.038 nan 8.250 nan 0.000 0.438 42 F N -0.135 119.762 119.950 -0.089 0.000 2.171 42 F HA -0.166 4.362 4.527 0.001 0.000 0.300 42 F C 2.125 177.804 175.800 -0.202 0.000 1.090 42 F CA 1.131 59.034 58.000 -0.162 0.000 1.293 42 F CB -0.666 38.171 39.000 -0.271 0.000 1.013 42 F HN 0.042 nan 8.300 nan 0.000 0.486 43 Y N -0.260 120.066 120.300 0.044 0.000 2.242 43 Y HA -0.145 4.405 4.550 0.001 0.000 0.291 43 Y C 2.483 178.383 175.900 -0.001 0.000 1.137 43 Y CA 1.064 59.155 58.100 -0.015 0.000 1.181 43 Y CB -0.937 37.504 38.460 -0.032 0.000 0.989 43 Y HN 0.014 nan 8.280 nan 0.000 0.527 44 A N 0.276 123.183 122.820 0.145 0.000 1.858 44 A HA -0.175 4.146 4.320 0.001 0.000 0.216 44 A C 2.222 179.851 177.584 0.076 0.000 1.190 44 A CA 1.876 53.967 52.037 0.091 0.000 0.617 44 A CB -1.098 17.928 19.000 0.044 0.000 0.827 44 A HN 0.443 nan 8.150 nan 0.000 0.443 45 I N -0.314 120.286 120.570 0.049 0.000 2.163 45 I HA -0.248 3.922 4.170 0.001 0.000 0.243 45 I C 2.434 178.602 176.117 0.085 0.000 1.085 45 I CA 1.893 63.230 61.300 0.061 0.000 1.347 45 I CB -0.649 37.381 38.000 0.050 0.000 1.044 45 I HN 0.256 nan 8.210 nan 0.000 0.408 46 T N -0.582 114.004 114.554 0.054 0.000 2.995 46 T HA -0.085 4.266 4.350 0.001 0.000 0.269 46 T C 1.836 176.583 174.700 0.078 0.000 1.091 46 T CA 1.511 63.614 62.100 0.005 0.000 1.128 46 T CB -0.156 68.589 68.868 -0.205 0.000 0.891 46 T HN 0.362 nan 8.240 nan 0.000 0.492 47 T N 1.989 116.634 114.554 0.152 0.000 2.937 47 T HA 0.211 4.562 4.350 0.001 0.000 0.260 47 T C 1.956 176.791 174.700 0.226 0.000 1.051 47 T CA 0.416 62.691 62.100 0.292 0.000 1.141 47 T CB -0.248 68.773 68.868 0.256 0.000 0.879 47 T HN 0.215 nan 8.240 nan 0.000 0.459 48 L N 0.953 122.270 121.223 0.157 0.000 2.131 48 L HA -0.098 4.242 4.340 0.001 0.000 0.210 48 L C 2.567 179.529 176.870 0.154 0.000 1.092 48 L CA 0.748 55.666 54.840 0.131 0.000 0.759 48 L CB -0.615 41.500 42.059 0.095 0.000 0.903 48 L HN 0.140 nan 8.230 nan 0.000 0.435 49 V N 0.618 120.634 119.914 0.172 0.000 2.233 49 V HA -0.190 3.931 4.120 0.001 0.000 0.247 49 V C -0.327 175.894 176.094 0.211 0.000 1.050 49 V CA 2.369 64.778 62.300 0.181 0.000 1.010 49 V CB -1.651 30.269 31.823 0.161 0.000 0.637 49 V HN 0.397 nan 8.190 nan 0.000 0.444 50 P HA -0.005 nan 4.420 nan 0.000 0.236 50 P C 1.347 178.782 177.300 0.226 0.000 1.177 50 P CA 1.539 64.779 63.100 0.234 0.000 0.773 50 P CB 0.113 31.951 31.700 0.231 0.000 0.878 51 A N 0.475 123.416 122.820 0.202 0.000 1.898 51 A HA -0.106 4.215 4.320 0.001 0.000 0.216 51 A C 2.252 179.984 177.584 0.247 0.000 1.181 51 A CA 1.086 53.242 52.037 0.199 0.000 0.620 51 A CB -1.447 17.634 19.000 0.134 0.000 0.819 51 A HN 0.101 nan 8.150 nan 0.000 0.442 52 I N -0.100 120.581 120.570 0.184 0.000 2.226 52 I HA -0.275 3.895 4.170 0.001 0.000 0.245 52 I C 2.945 179.172 176.117 0.182 0.000 1.100 52 I CA 1.098 62.491 61.300 0.155 0.000 1.374 52 I CB -0.292 37.786 38.000 0.130 0.000 1.057 52 I HN 0.339 nan 8.210 nan 0.000 0.413 53 A N 0.640 123.596 122.820 0.227 0.000 1.933 53 A HA -0.262 4.059 4.320 0.001 0.000 0.218 53 A C 2.242 180.014 177.584 0.313 0.000 1.175 53 A CA 1.452 53.653 52.037 0.274 0.000 0.628 53 A CB -1.016 18.163 19.000 0.299 0.000 0.814 53 A HN 0.483 nan 8.150 nan 0.000 0.444 54 F N 2.249 122.288 119.950 0.147 0.000 2.065 54 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 54 F C 2.670 178.540 175.800 0.117 0.000 1.112 54 F CA 2.743 60.813 58.000 0.116 0.000 1.212 54 F CB -0.875 38.165 39.000 0.067 0.000 0.975 54 F HN 0.337 nan 8.300 nan 0.000 0.476 55 T N -1.678 112.830 114.554 -0.078 0.000 2.867 55 T HA -0.185 4.166 4.350 0.001 0.000 0.268 55 T C 1.880 176.461 174.700 -0.198 0.000 1.057 55 T CA 1.496 63.448 62.100 -0.247 0.000 1.136 55 T CB -0.382 68.472 68.868 -0.023 0.000 0.874 55 T HN 0.270 nan 8.240 nan 0.000 0.466 56 M N -0.343 119.202 119.600 -0.093 0.000 2.287 56 M HA 0.192 4.673 4.480 0.001 0.000 0.266 56 M C 2.083 178.237 176.300 -0.243 0.000 1.079 56 M CA 0.903 56.104 55.300 -0.166 0.000 1.146 56 M CB -1.203 31.295 32.600 -0.169 0.000 1.374 56 M HN 0.268 nan 8.290 nan 0.000 0.435 57 Y N 0.888 121.076 120.300 -0.188 0.000 2.165 57 Y HA -0.259 4.292 4.550 0.000 0.000 0.286 57 Y C 2.439 178.218 175.900 -0.202 0.000 1.155 57 Y CA 1.587 59.583 58.100 -0.174 0.000 1.164 57 Y CB -0.545 37.861 38.460 -0.091 0.000 0.978 57 Y HN 0.139 nan 8.280 nan 0.000 0.513 58 L N -0.273 120.843 121.223 -0.178 0.000 2.093 58 L HA -0.175 4.166 4.340 0.001 0.000 0.208 58 L C 2.516 179.305 176.870 -0.136 0.000 1.085 58 L CA 2.096 56.807 54.840 -0.215 0.000 0.755 58 L CB -0.901 40.873 42.059 -0.474 0.000 0.904 58 L HN 0.253 nan 8.230 nan 0.000 0.435 59 S N -1.086 114.523 115.700 -0.152 0.000 2.423 59 S HA -0.205 4.266 4.470 0.001 0.000 0.231 59 S C 1.934 176.501 174.600 -0.054 0.000 1.014 59 S CA 1.365 59.522 58.200 -0.071 0.000 0.965 59 S CB -0.551 62.612 63.200 -0.061 0.000 0.785 59 S HN 0.548 nan 8.310 nan 0.000 0.495 60 M N 0.292 119.806 119.600 -0.144 0.000 2.156 60 M HA 0.073 4.554 4.480 0.001 0.000 0.264 60 M C 2.254 178.573 176.300 0.032 0.000 1.067 60 M CA 1.132 56.382 55.300 -0.083 0.000 1.131 60 M CB -0.569 31.803 32.600 -0.380 0.000 1.368 60 M HN 0.401 nan 8.290 nan 0.000 0.416 61 L N 1.050 122.272 121.223 -0.003 0.000 2.043 61 L HA -0.182 4.159 4.340 0.001 0.000 0.212 61 L C 1.928 178.844 176.870 0.076 0.000 1.075 61 L CA 1.917 56.800 54.840 0.071 0.000 0.752 61 L CB -0.489 41.614 42.059 0.075 0.000 0.891 61 L HN 0.278 nan 8.230 nan 0.000 0.432 62 L N -1.223 120.028 121.223 0.048 0.000 2.554 62 L HA 0.210 4.551 4.340 0.001 0.000 0.226 62 L C 1.675 178.592 176.870 0.079 0.000 1.137 62 L CA 0.628 55.497 54.840 0.049 0.000 0.863 62 L CB -0.594 41.483 42.059 0.031 0.000 0.985 62 L HN 0.604 nan 8.230 nan 0.000 0.451 63 G N -0.997 107.863 108.800 0.100 0.000 2.218 63 G HA2 -0.383 3.578 3.960 0.001 0.000 0.216 63 G HA3 -0.383 3.578 3.960 0.001 0.000 0.216 63 G C 0.654 175.608 174.900 0.090 0.000 0.994 63 G CA 0.288 45.443 45.100 0.091 0.000 0.637 63 G HN 0.290 nan 8.290 nan 0.000 0.505 64 Y N 1.581 121.881 120.300 -0.000 0.000 2.263 64 Y HA 0.279 4.831 4.550 0.003 0.000 0.292 64 Y C 2.355 178.248 175.900 -0.011 0.000 1.130 64 Y CA 2.328 60.446 58.100 0.030 0.000 1.179 64 Y CB -0.092 38.384 38.460 0.026 0.000 0.998 64 Y HN 0.253 nan 8.280 nan 0.000 0.532 65 G N 0.247 108.921 108.800 -0.210 0.000 3.440 65 G HA2 0.260 4.221 3.960 0.001 0.000 0.263 65 G HA3 0.260 4.221 3.960 0.001 0.000 0.263 65 G C -0.811 173.614 174.900 -0.792 0.000 1.236 65 G CA -0.110 44.462 45.100 -0.879 0.000 0.927 65 G HN 0.206 nan 8.290 nan 0.000 0.530 66 L N 0.015 121.043 121.223 -0.326 0.000 2.362 66 L HA 0.826 5.166 4.340 0.001 0.000 0.275 66 L C -0.597 176.264 176.870 -0.015 0.000 0.998 66 L CA -0.342 54.324 54.840 -0.291 0.000 0.820 66 L CB 2.648 44.453 42.059 -0.422 0.000 1.270 66 L HN -0.064 nan 8.230 nan 0.000 0.415 67 T N 4.772 119.358 114.554 0.053 0.000 2.896 67 T HA 0.597 4.948 4.350 0.001 0.000 0.297 67 T C -0.933 173.761 174.700 -0.009 0.000 1.108 67 T CA -0.732 61.405 62.100 0.062 0.000 1.004 67 T CB 0.983 69.927 68.868 0.127 0.000 1.159 67 T HN 0.511 nan 8.240 nan 0.000 0.499 68 M N 3.658 123.244 119.600 -0.024 0.000 2.108 68 M HA 0.428 4.909 4.480 0.001 0.000 0.354 68 M C -0.767 175.530 176.300 -0.005 0.000 1.229 68 M CA -0.610 54.669 55.300 -0.035 0.000 1.081 68 M CB 0.744 33.315 32.600 -0.049 0.000 1.606 68 M HN 0.268 nan 8.290 nan 0.000 0.467 69 V N 6.783 126.708 119.914 0.017 0.000 2.378 69 V HA 0.392 4.513 4.120 0.001 0.000 0.288 69 V C -2.121 174.012 176.094 0.064 0.000 1.016 69 V CA -1.530 60.828 62.300 0.097 0.000 0.840 69 V CB 1.839 33.804 31.823 0.236 0.000 0.994 69 V HN 0.612 nan 8.190 nan 0.000 0.431 70 P HA 0.413 nan 4.420 nan 0.000 0.282 70 P C -1.097 176.288 177.300 0.142 0.000 1.274 70 P CA 0.116 63.218 63.100 0.004 0.000 0.770 70 P CB 0.496 32.206 31.700 0.017 0.000 0.867 71 F N -1.589 118.363 119.950 0.003 0.000 2.741 71 F HA 0.628 5.155 4.527 0.001 0.000 0.311 71 F C 0.623 176.406 175.800 -0.029 0.000 1.149 71 F CA -0.840 57.176 58.000 0.026 0.000 0.930 71 F CB 0.169 39.227 39.000 0.095 0.000 1.312 71 F HN 0.458 nan 8.300 nan 0.000 0.450 72 G N 0.565 109.486 108.800 0.202 0.000 2.416 72 G HA2 0.210 4.171 3.960 0.001 0.000 0.301 72 G HA3 0.210 4.171 3.960 0.001 0.000 0.301 72 G C 1.086 175.930 174.900 -0.094 0.000 0.985 72 G CA 0.955 46.021 45.100 -0.057 0.000 0.934 72 G HN 2.681 nan 8.290 nan 0.000 0.513 73 G N -0.976 107.794 108.800 -0.050 0.000 2.390 73 G HA2 -0.016 3.944 3.960 0.001 0.000 0.299 73 G HA3 -0.016 3.944 3.960 0.001 0.000 0.299 73 G C 0.115 174.952 174.900 -0.105 0.000 1.002 73 G CA 1.135 46.198 45.100 -0.062 0.000 0.979 73 G HN 1.601 nan 8.290 nan 0.000 0.513 74 E N -0.754 119.346 120.200 -0.166 0.000 2.390 74 E HA 0.366 4.717 4.350 0.001 0.000 0.277 74 E C -0.871 175.584 176.600 -0.242 0.000 0.939 74 E CA -1.031 55.249 56.400 -0.200 0.000 0.769 74 E CB 0.967 30.525 29.700 -0.237 0.000 1.251 74 E HN 0.191 nan 8.360 nan 0.000 0.450 75 Q N 1.795 121.486 119.800 -0.183 0.000 2.389 75 Q HA 0.270 4.611 4.340 0.001 0.000 0.244 75 Q C -0.623 175.254 176.000 -0.206 0.000 1.056 75 Q CA -0.180 55.523 55.803 -0.166 0.000 0.908 75 Q CB 0.479 29.156 28.738 -0.102 0.000 1.273 75 Q HN 0.307 nan 8.270 nan 0.000 0.471 76 N N 4.750 123.274 118.700 -0.293 0.000 2.422 76 N HA 0.221 4.962 4.740 0.001 0.000 0.264 76 N C -2.426 173.015 175.510 -0.115 0.000 1.063 76 N CA -1.385 51.500 53.050 -0.275 0.000 0.959 76 N CB 1.181 39.319 38.487 -0.581 0.000 1.087 76 N HN 0.226 nan 8.380 nan 0.000 0.483 77 P HA 0.197 nan 4.420 nan 0.000 0.274 77 P C -0.496 176.732 177.300 -0.120 0.000 1.291 77 P CA -0.032 62.989 63.100 -0.131 0.000 0.815 77 P CB 0.522 32.139 31.700 -0.138 0.000 0.897 78 I N 4.981 125.495 120.570 -0.093 0.000 2.362 78 I HA 0.193 4.363 4.170 0.001 0.000 0.289 78 I C 0.251 176.321 176.117 -0.079 0.000 0.994 78 I CA -1.144 60.160 61.300 0.007 0.000 1.158 78 I CB 0.773 38.856 38.000 0.137 0.000 1.315 78 I HN 0.276 nan 8.210 nan 0.000 0.451 79 Y N 6.255 126.574 120.300 0.032 0.000 2.620 79 Y HA 0.012 4.563 4.550 0.001 0.000 0.352 79 Y C 1.330 177.179 175.900 -0.085 0.000 1.140 79 Y CA -0.148 57.877 58.100 -0.125 0.000 1.529 79 Y CB 0.191 38.525 38.460 -0.210 0.000 1.321 79 Y HN 0.626 nan 8.280 nan 0.000 0.501 80 W N 0.754 122.116 121.300 0.104 0.000 2.584 80 W HA 0.069 4.729 4.660 -0.000 0.000 0.264 80 W C 1.116 177.684 176.519 0.083 0.000 1.264 80 W CA 0.797 58.246 57.345 0.172 0.000 1.306 80 W CB -0.750 28.741 29.460 0.052 0.000 1.110 80 W HN 0.531 nan 8.180 nan 0.000 0.606 81 A N 2.264 124.611 122.820 -0.787 0.000 2.070 81 A HA -0.169 4.152 4.320 0.001 0.000 0.220 81 A C 2.171 179.434 177.584 -0.534 0.000 1.159 81 A CA 1.341 52.934 52.037 -0.739 0.000 0.656 81 A CB -0.718 17.754 19.000 -0.880 0.000 0.800 81 A HN 0.361 nan 8.150 nan 0.000 0.453 82 R N -1.466 118.583 120.500 -0.753 0.000 2.127 82 R HA -0.185 4.155 4.340 0.001 0.000 0.238 82 R C 1.707 177.111 176.300 -1.495 0.000 1.134 82 R CA 1.790 57.074 56.100 -1.361 0.000 0.975 82 R CB -0.583 28.521 30.300 -1.992 0.000 0.865 82 R HN 0.721 nan 8.270 nan 0.000 0.447 83 Y N 0.611 120.568 120.300 -0.572 0.000 2.337 83 Y HA 0.025 4.575 4.550 0.001 0.000 0.293 83 Y C 2.619 178.467 175.900 -0.087 0.000 1.123 83 Y CA 0.655 58.609 58.100 -0.244 0.000 1.201 83 Y CB -0.389 38.051 38.460 -0.033 0.000 1.011 83 Y HN 0.072 nan 8.280 nan 0.000 0.545 84 A N 0.116 123.014 122.820 0.130 0.000 1.972 84 A HA -0.219 4.102 4.320 0.001 0.000 0.219 84 A C 2.000 179.701 177.584 0.196 0.000 1.169 84 A CA 1.840 53.996 52.037 0.198 0.000 0.635 84 A CB -0.705 18.490 19.000 0.326 0.000 0.810 84 A HN 0.444 nan 8.150 nan 0.000 0.446 85 D N -0.734 119.667 120.400 0.001 0.000 2.088 85 D HA -0.205 4.436 4.640 0.001 0.000 0.191 85 D C 1.734 178.153 176.300 0.198 0.000 0.992 85 D CA 1.506 55.542 54.000 0.060 0.000 0.831 85 D CB -0.378 40.327 40.800 -0.158 0.000 0.973 85 D HN 0.531 nan 8.370 nan 0.000 0.447 86 W N 0.814 122.073 121.300 -0.069 0.000 2.350 86 W HA -0.077 4.584 4.660 0.001 0.000 0.289 86 W C 2.365 178.811 176.519 -0.122 0.000 1.215 86 W CA 0.122 57.376 57.345 -0.153 0.000 1.236 86 W CB -1.518 27.781 29.460 -0.268 0.000 1.130 86 W HN 0.146 nan 8.180 nan 0.000 0.541 87 L N -0.569 120.705 121.223 0.085 0.000 2.129 87 L HA -0.209 4.132 4.340 0.001 0.000 0.212 87 L C 1.917 178.611 176.870 -0.294 0.000 1.087 87 L CA 2.075 56.815 54.840 -0.167 0.000 0.757 87 L CB -0.804 41.040 42.059 -0.359 0.000 0.896 87 L HN -0.168 nan 8.230 nan 0.000 0.434 88 F N -1.578 118.432 119.950 0.099 0.000 2.559 88 F HA 0.080 4.608 4.527 0.003 0.000 0.286 88 F C 2.456 178.305 175.800 0.081 0.000 1.108 88 F CA 0.927 58.977 58.000 0.084 0.000 1.436 88 F CB -1.043 38.005 39.000 0.082 0.000 1.130 88 F HN 0.109 nan 8.300 nan 0.000 0.584 89 T N -2.914 111.798 114.554 0.262 0.000 2.942 89 T HA -0.108 4.243 4.350 0.001 0.000 0.265 89 T C 2.002 176.750 174.700 0.080 0.000 1.062 89 T CA 1.484 63.688 62.100 0.173 0.000 1.139 89 T CB -1.063 67.910 68.868 0.175 0.000 0.883 89 T HN 0.305 nan 8.240 nan 0.000 0.468 90 T N 0.439 114.998 114.554 0.009 0.000 2.821 90 T HA 0.049 4.400 4.350 0.001 0.000 0.267 90 T C -0.367 174.426 174.700 0.155 0.000 1.046 90 T CA 0.643 62.712 62.100 -0.052 0.000 1.139 90 T CB -1.530 67.118 68.868 -0.366 0.000 0.871 90 T HN 0.331 nan 8.240 nan 0.000 0.454 91 P HA 0.071 nan 4.420 nan 0.000 0.218 91 P C 1.751 179.130 177.300 0.132 0.000 1.149 91 P CA 0.683 63.866 63.100 0.138 0.000 0.817 91 P CB -0.266 31.498 31.700 0.106 0.000 0.785 92 L N -1.185 120.116 121.223 0.130 0.000 2.046 92 L HA -0.153 4.187 4.340 0.001 0.000 0.208 92 L C 2.723 179.654 176.870 0.101 0.000 1.077 92 L CA 1.249 56.158 54.840 0.114 0.000 0.747 92 L CB -0.921 41.212 42.059 0.123 0.000 0.896 92 L HN -0.091 nan 8.230 nan 0.000 0.432 93 L N -0.732 120.542 121.223 0.086 0.000 2.046 93 L HA -0.243 4.098 4.340 0.001 0.000 0.208 93 L C 2.451 179.364 176.870 0.071 0.000 1.077 93 L CA 1.194 56.028 54.840 -0.010 0.000 0.747 93 L CB -0.390 41.630 42.059 -0.066 0.000 0.896 93 L HN 0.254 nan 8.230 nan 0.000 0.432 94 L N -0.862 120.438 121.223 0.128 0.000 2.131 94 L HA -0.235 4.106 4.340 0.001 0.000 0.210 94 L C 2.506 179.444 176.870 0.114 0.000 1.092 94 L CA 0.903 55.804 54.840 0.102 0.000 0.759 94 L CB -0.380 41.751 42.059 0.120 0.000 0.903 94 L HN 0.320 nan 8.230 nan 0.000 0.435 95 L N -0.303 120.983 121.223 0.106 0.000 2.046 95 L HA -0.243 4.098 4.340 0.001 0.000 0.208 95 L C 2.229 179.157 176.870 0.096 0.000 1.077 95 L CA 1.472 56.358 54.840 0.077 0.000 0.747 95 L CB -0.399 41.694 42.059 0.056 0.000 0.896 95 L HN 0.330 nan 8.230 nan 0.000 0.432 96 D N -0.012 120.490 120.400 0.170 0.000 2.116 96 D HA -0.217 4.424 4.640 0.001 0.000 0.193 96 D C 2.320 178.811 176.300 0.320 0.000 0.998 96 D CA 1.291 55.480 54.000 0.316 0.000 0.836 96 D CB -0.169 40.886 40.800 0.424 0.000 0.951 96 D HN 0.294 nan 8.370 nan 0.000 0.449 97 L N 0.410 121.791 121.223 0.263 0.000 2.046 97 L HA -0.145 4.196 4.340 0.001 0.000 0.208 97 L C 2.583 179.466 176.870 0.021 0.000 1.077 97 L CA 1.177 56.154 54.840 0.230 0.000 0.747 97 L CB -0.456 41.766 42.059 0.272 0.000 0.896 97 L HN -0.029 nan 8.230 nan 0.000 0.432 98 A N 0.141 122.967 122.820 0.009 0.000 1.902 98 A HA -0.144 4.176 4.320 0.001 0.000 0.217 98 A C 2.263 179.763 177.584 -0.140 0.000 1.181 98 A CA 1.365 53.339 52.037 -0.105 0.000 0.623 98 A CB -0.661 18.355 19.000 0.028 0.000 0.818 98 A HN 0.352 nan 8.150 nan 0.000 0.443 99 L N -1.141 120.058 121.223 -0.040 0.000 2.093 99 L HA -0.144 4.196 4.340 0.001 0.000 0.208 99 L C 2.476 179.383 176.870 0.063 0.000 1.085 99 L CA 0.506 55.312 54.840 -0.056 0.000 0.755 99 L CB -0.509 41.416 42.059 -0.223 0.000 0.904 99 L HN 0.311 nan 8.230 nan 0.000 0.435 100 L N 0.161 121.496 121.223 0.187 0.000 2.013 100 L HA -0.194 4.146 4.340 0.001 0.000 0.212 100 L C 2.319 179.104 176.870 -0.142 0.000 1.073 100 L CA 2.045 56.944 54.840 0.099 0.000 0.753 100 L CB -0.590 41.472 42.059 0.005 0.000 0.890 100 L HN 0.260 nan 8.230 nan 0.000 0.432 101 V N -3.486 116.192 119.914 -0.394 0.000 3.633 101 V HA 0.223 4.344 4.120 0.001 0.000 0.283 101 V C 0.752 176.637 176.094 -0.349 0.000 1.305 101 V CA 0.582 62.562 62.300 -0.534 0.000 1.153 101 V CB -0.598 30.544 31.823 -1.135 0.000 0.950 101 V HN 0.594 nan 8.190 nan 0.000 0.432 102 D N 0.377 120.648 120.400 -0.215 0.000 2.800 102 D HA -0.168 4.473 4.640 0.001 0.000 0.232 102 D C 0.375 176.606 176.300 -0.115 0.000 1.137 102 D CA 0.839 54.761 54.000 -0.130 0.000 0.718 102 D CB -1.215 39.527 40.800 -0.097 0.000 1.084 102 D HN 1.224 nan 8.370 nan 0.000 0.432 103 A N 0.621 123.359 122.820 -0.137 0.000 2.520 103 A HA 0.279 4.600 4.320 0.001 0.000 0.235 103 A C 0.578 178.175 177.584 0.023 0.000 1.065 103 A CA 0.308 52.340 52.037 -0.008 0.000 0.764 103 A CB 0.367 19.424 19.000 0.096 0.000 1.002 103 A HN 0.318 nan 8.150 nan 0.000 0.502 104 D N 1.020 121.453 120.400 0.055 0.000 2.449 104 D HA 0.040 4.680 4.640 0.001 0.000 0.236 104 D C 1.305 177.632 176.300 0.045 0.000 1.149 104 D CA 0.393 54.417 54.000 0.040 0.000 0.878 104 D CB 0.628 41.454 40.800 0.043 0.000 1.198 104 D HN 0.628 nan 8.370 nan 0.000 0.446 105 Q N 1.014 120.832 119.800 0.030 0.000 2.170 105 Q HA -0.098 4.243 4.340 0.001 0.000 0.203 105 Q C 2.024 178.050 176.000 0.042 0.000 0.976 105 Q CA 1.297 57.119 55.803 0.031 0.000 0.858 105 Q CB -0.063 28.687 28.738 0.021 0.000 0.907 105 Q HN 0.664 nan 8.270 nan 0.000 0.433 106 G N 0.078 108.903 108.800 0.042 0.000 2.422 106 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 106 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 106 G C 1.340 176.277 174.900 0.061 0.000 1.146 106 G CA 1.290 46.418 45.100 0.047 0.000 0.769 106 G HN 0.269 nan 8.290 nan 0.000 0.547 107 T N 1.276 115.869 114.554 0.065 0.000 2.857 107 T HA 0.024 4.374 4.350 0.001 0.000 0.266 107 T C 2.394 177.151 174.700 0.094 0.000 1.048 107 T CA 0.730 62.872 62.100 0.070 0.000 1.139 107 T CB -0.093 68.823 68.868 0.079 0.000 0.874 107 T HN 0.268 nan 8.240 nan 0.000 0.455 108 I N 0.895 121.522 120.570 0.096 0.000 2.226 108 I HA -0.125 4.046 4.170 0.001 0.000 0.245 108 I C 2.298 178.464 176.117 0.082 0.000 1.100 108 I CA 0.784 62.138 61.300 0.090 0.000 1.374 108 I CB -0.365 37.674 38.000 0.065 0.000 1.057 108 I HN 0.166 nan 8.210 nan 0.000 0.413 109 L N 1.326 122.591 121.223 0.071 0.000 2.093 109 L HA -0.067 4.274 4.340 0.001 0.000 0.208 109 L C 2.582 179.504 176.870 0.087 0.000 1.085 109 L CA 1.950 56.830 54.840 0.068 0.000 0.755 109 L CB -1.062 41.029 42.059 0.052 0.000 0.904 109 L HN 0.185 nan 8.230 nan 0.000 0.435 110 A N -0.385 122.500 122.820 0.108 0.000 1.892 110 A HA -0.220 4.100 4.320 0.001 0.000 0.218 110 A C 2.314 180.024 177.584 0.209 0.000 1.188 110 A CA 2.211 54.350 52.037 0.170 0.000 0.631 110 A CB -0.868 18.260 19.000 0.213 0.000 0.822 110 A HN 0.496 nan 8.150 nan 0.000 0.447 111 L N -0.775 120.541 121.223 0.155 0.000 2.005 111 L HA -0.153 4.188 4.340 0.001 0.000 0.207 111 L C 2.585 179.538 176.870 0.137 0.000 1.072 111 L CA 1.259 56.183 54.840 0.140 0.000 0.744 111 L CB -0.566 41.558 42.059 0.108 0.000 0.895 111 L HN 0.257 nan 8.230 nan 0.000 0.433 112 V N 0.099 120.081 119.914 0.112 0.000 2.332 112 V HA -0.241 3.880 4.120 0.001 0.000 0.248 112 V C 2.522 178.665 176.094 0.082 0.000 1.055 112 V CA 2.068 64.425 62.300 0.096 0.000 1.038 112 V CB -1.273 30.597 31.823 0.079 0.000 0.651 112 V HN 0.604 nan 8.190 nan 0.000 0.450 113 G N -0.758 108.090 108.800 0.080 0.000 2.403 113 G HA2 -0.086 3.874 3.960 0.001 0.000 0.216 113 G HA3 -0.086 3.874 3.960 0.001 0.000 0.216 113 G C 1.753 176.691 174.900 0.064 0.000 1.154 113 G CA 0.825 45.959 45.100 0.057 0.000 0.784 113 G HN 0.594 nan 8.290 nan 0.000 0.538 114 A N 0.800 123.686 122.820 0.111 0.000 1.933 114 A HA -0.099 4.221 4.320 0.001 0.000 0.218 114 A C 2.078 179.729 177.584 0.112 0.000 1.175 114 A CA 2.026 54.139 52.037 0.126 0.000 0.628 114 A CB -0.473 18.704 19.000 0.296 0.000 0.814 114 A HN 0.361 nan 8.150 nan 0.000 0.444 115 D N -0.312 120.162 120.400 0.123 0.000 2.097 115 D HA -0.108 4.532 4.640 0.001 0.000 0.195 115 D C 2.108 178.440 176.300 0.053 0.000 0.989 115 D CA 1.545 55.610 54.000 0.109 0.000 0.827 115 D CB -0.365 40.517 40.800 0.137 0.000 0.966 115 D HN 0.354 nan 8.370 nan 0.000 0.456 116 G N 1.124 109.945 108.800 0.035 0.000 2.469 116 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 116 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 116 G C 1.961 176.861 174.900 0.001 0.000 1.136 116 G CA 0.570 45.670 45.100 0.000 0.000 0.759 116 G HN 0.350 nan 8.290 nan 0.000 0.562 117 I N 0.143 120.722 120.570 0.014 0.000 2.252 117 I HA -0.155 4.016 4.170 0.001 0.000 0.245 117 I C 2.770 178.894 176.117 0.012 0.000 1.102 117 I CA 1.145 62.451 61.300 0.010 0.000 1.385 117 I CB -0.179 37.826 38.000 0.009 0.000 1.064 117 I HN 0.240 nan 8.210 nan 0.000 0.414 118 M N 0.724 120.335 119.600 0.019 0.000 2.065 118 M HA -0.247 4.233 4.480 0.001 0.000 0.259 118 M C 2.217 178.525 176.300 0.014 0.000 1.069 118 M CA 2.065 57.366 55.300 0.003 0.000 1.110 118 M CB 0.029 32.636 32.600 0.013 0.000 1.328 118 M HN 0.084 nan 8.290 nan 0.000 0.405 119 I N 0.100 120.695 120.570 0.042 0.000 2.286 119 I HA -0.101 4.070 4.170 0.001 0.000 0.245 119 I C 2.681 178.853 176.117 0.091 0.000 1.104 119 I CA 1.564 62.943 61.300 0.133 0.000 1.397 119 I CB -2.349 35.729 38.000 0.130 0.000 1.072 119 I HN 0.422 nan 8.210 nan 0.000 0.417 120 G N 0.963 109.765 108.800 0.004 0.000 2.422 120 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 120 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 120 G C 1.686 176.504 174.900 -0.138 0.000 1.146 120 G CA 1.526 46.584 45.100 -0.070 0.000 0.769 120 G HN 0.486 nan 8.290 nan 0.000 0.547 121 T N -1.229 113.280 114.554 -0.074 0.000 2.904 121 T HA 0.103 4.454 4.350 0.001 0.000 0.267 121 T C 2.449 177.095 174.700 -0.090 0.000 1.059 121 T CA 1.345 63.406 62.100 -0.066 0.000 1.137 121 T CB -0.438 68.524 68.868 0.158 0.000 0.879 121 T HN 0.208 nan 8.240 nan 0.000 0.467 122 G N 1.719 110.480 108.800 -0.065 0.000 2.440 122 G HA2 -0.137 3.824 3.960 0.001 0.000 0.218 122 G HA3 -0.137 3.824 3.960 0.001 0.000 0.218 122 G C 1.433 176.190 174.900 -0.238 0.000 1.154 122 G CA 1.039 46.103 45.100 -0.059 0.000 0.767 122 G HN 0.470 nan 8.290 nan 0.000 0.552 123 L N 0.744 121.681 121.223 -0.478 0.000 2.056 123 L HA 0.050 4.391 4.340 0.001 0.000 0.207 123 L C 2.920 179.509 176.870 -0.468 0.000 1.078 123 L CA 1.360 55.737 54.840 -0.771 0.000 0.749 123 L CB -0.608 41.173 42.059 -0.464 0.000 0.901 123 L HN 0.079 nan 8.230 nan 0.000 0.433 124 V N 0.284 119.923 119.914 -0.459 0.000 2.287 124 V HA -0.235 3.886 4.120 0.001 0.000 0.248 124 V C 2.637 178.425 176.094 -0.510 0.000 1.053 124 V CA 1.873 63.806 62.300 -0.612 0.000 1.027 124 V CB -1.671 29.506 31.823 -1.078 0.000 0.646 124 V HN 0.633 nan 8.190 nan 0.000 0.447 125 G N -0.495 108.116 108.800 -0.315 0.000 2.442 125 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 125 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 125 G C 1.725 176.739 174.900 0.191 0.000 1.141 125 G CA 1.025 46.178 45.100 0.088 0.000 0.763 125 G HN 0.629 nan 8.290 nan 0.000 0.554 126 A N 0.161 123.084 122.820 0.172 0.000 2.015 126 A HA 0.209 4.530 4.320 0.001 0.000 0.219 126 A C 2.177 179.773 177.584 0.020 0.000 1.163 126 A CA 0.966 53.101 52.037 0.163 0.000 0.646 126 A CB -0.186 18.861 19.000 0.078 0.000 0.806 126 A HN 0.374 nan 8.150 nan 0.000 0.448 127 L N -0.596 120.590 121.223 -0.062 0.000 2.640 127 L HA 0.101 4.441 4.340 0.001 0.000 0.230 127 L C 0.184 177.031 176.870 -0.039 0.000 1.123 127 L CA -0.245 54.566 54.840 -0.047 0.000 0.900 127 L CB 0.012 42.004 42.059 -0.112 0.000 1.146 127 L HN 0.061 nan 8.230 nan 0.000 0.484 128 T N 0.739 115.260 114.554 -0.056 0.000 2.870 128 T HA 0.061 4.411 4.350 0.001 0.000 0.300 128 T C 1.164 175.880 174.700 0.026 0.000 0.989 128 T CA 0.176 62.280 62.100 0.007 0.000 1.139 128 T CB 1.052 69.976 68.868 0.094 0.000 0.920 128 T HN 0.195 nan 8.240 nan 0.000 0.537 129 K N 1.722 122.175 120.400 0.088 0.000 2.379 129 K HA 0.137 4.458 4.320 0.001 0.000 0.194 129 K C 0.200 176.878 176.600 0.129 0.000 1.031 129 K CA 0.134 56.505 56.287 0.140 0.000 1.037 129 K CB 0.547 33.120 32.500 0.120 0.000 0.824 129 K HN 0.320 nan 8.250 nan 0.000 0.516 130 V N 2.665 122.618 119.914 0.066 0.000 2.372 130 V HA -0.036 4.085 4.120 0.001 0.000 0.261 130 V C 0.814 176.901 176.094 -0.012 0.000 1.055 130 V CA -0.260 62.010 62.300 -0.049 0.000 0.930 130 V CB 0.126 31.729 31.823 -0.366 0.000 1.031 130 V HN 0.209 nan 8.190 nan 0.000 0.479 131 Y N 4.647 124.922 120.300 -0.042 0.000 2.069 131 Y HA -0.309 4.241 4.550 0.001 0.000 0.278 131 Y C 2.536 178.488 175.900 0.087 0.000 1.175 131 Y CA 2.455 60.552 58.100 -0.006 0.000 1.134 131 Y CB -0.143 38.410 38.460 0.155 0.000 0.965 131 Y HN 0.601 nan 8.280 nan 0.000 0.498 132 S N -0.699 115.059 115.700 0.097 0.000 2.383 132 S HA -0.210 4.261 4.470 0.001 0.000 0.229 132 S C 1.704 176.478 174.600 0.291 0.000 1.030 132 S CA 1.401 59.704 58.200 0.171 0.000 1.002 132 S CB -0.621 62.654 63.200 0.124 0.000 0.829 132 S HN 0.519 nan 8.310 nan 0.000 0.467 133 Y N 1.818 122.167 120.300 0.083 0.000 2.439 133 Y HA 0.101 4.652 4.550 0.001 0.000 0.292 133 Y C 2.216 178.177 175.900 0.102 0.000 1.130 133 Y CA -0.147 57.993 58.100 0.066 0.000 1.254 133 Y CB -0.760 37.773 38.460 0.122 0.000 1.000 133 Y HN 0.207 nan 8.280 nan 0.000 0.554 134 R N -0.676 119.895 120.500 0.119 0.000 2.133 134 R HA -0.214 4.127 4.340 0.001 0.000 0.247 134 R C 1.730 178.034 176.300 0.007 0.000 1.151 134 R CA 2.026 58.105 56.100 -0.035 0.000 0.971 134 R CB -0.663 29.283 30.300 -0.591 0.000 0.866 134 R HN 0.283 nan 8.270 nan 0.000 0.447 135 F N -0.632 119.415 119.950 0.163 0.000 2.615 135 F HA -0.017 4.511 4.527 0.001 0.000 0.297 135 F C 2.172 178.086 175.800 0.190 0.000 1.124 135 F CA 0.206 58.321 58.000 0.191 0.000 1.451 135 F CB -0.243 38.761 39.000 0.007 0.000 1.103 135 F HN -0.231 nan 8.300 nan 0.000 0.569 136 V N -0.939 119.088 119.914 0.188 0.000 2.343 136 V HA -0.293 3.828 4.120 0.001 0.000 0.247 136 V C 1.948 177.951 176.094 -0.150 0.000 1.051 136 V CA 1.680 63.939 62.300 -0.068 0.000 1.036 136 V CB -0.811 30.810 31.823 -0.336 0.000 0.654 136 V HN 0.430 nan 8.190 nan 0.000 0.451 137 W N -1.290 120.052 121.300 0.070 0.000 2.388 137 W HA -0.134 4.527 4.660 0.002 0.000 0.294 137 W C 2.436 178.923 176.519 -0.052 0.000 1.212 137 W CA 0.797 58.135 57.345 -0.011 0.000 1.271 137 W CB -0.548 28.897 29.460 -0.026 0.000 1.126 137 W HN 0.336 nan 8.180 nan 0.000 0.535 138 W N 1.338 122.628 121.300 -0.017 0.000 2.338 138 W HA -0.263 4.398 4.660 0.001 0.000 0.304 138 W C 2.358 178.833 176.519 -0.073 0.000 1.212 138 W CA 3.029 60.248 57.345 -0.210 0.000 1.264 138 W CB -0.560 28.788 29.460 -0.186 0.000 1.142 138 W HN -0.135 nan 8.180 nan 0.000 0.512 139 A N 0.153 123.052 122.820 0.133 0.000 1.930 139 A HA -0.150 4.171 4.320 0.001 0.000 0.217 139 A C 1.945 179.417 177.584 -0.186 0.000 1.175 139 A CA 1.859 53.853 52.037 -0.071 0.000 0.627 139 A CB -0.939 18.139 19.000 0.130 0.000 0.815 139 A HN 0.393 nan 8.150 nan 0.000 0.443 140 I N -0.766 119.738 120.570 -0.111 0.000 2.315 140 I HA -0.195 3.976 4.170 0.001 0.000 0.248 140 I C 2.807 178.856 176.117 -0.113 0.000 1.117 140 I CA 1.438 62.679 61.300 -0.098 0.000 1.404 140 I CB -0.151 37.816 38.000 -0.056 0.000 1.071 140 I HN 0.383 nan 8.210 nan 0.000 0.419 141 S N -0.086 115.526 115.700 -0.147 0.000 2.368 141 S HA -0.188 4.283 4.470 0.001 0.000 0.224 141 S C 2.110 176.560 174.600 -0.251 0.000 1.029 141 S CA 2.171 60.267 58.200 -0.174 0.000 0.988 141 S CB -0.322 62.746 63.200 -0.219 0.000 0.838 141 S HN 0.419 nan 8.310 nan 0.000 0.462 142 T N 1.874 116.155 114.554 -0.455 0.000 2.788 142 T HA 0.033 4.384 4.350 0.001 0.000 0.268 142 T C 2.013 176.580 174.700 -0.221 0.000 1.044 142 T CA 1.286 63.113 62.100 -0.456 0.000 1.139 142 T CB -0.597 67.752 68.868 -0.866 0.000 0.867 142 T HN 0.527 nan 8.240 nan 0.000 0.454 143 A N 1.154 123.865 122.820 -0.182 0.000 2.015 143 A HA 0.248 4.569 4.320 0.001 0.000 0.219 143 A C 2.581 180.158 177.584 -0.012 0.000 1.163 143 A CA 1.585 53.571 52.037 -0.085 0.000 0.646 143 A CB -0.852 18.095 19.000 -0.088 0.000 0.806 143 A HN 0.494 nan 8.150 nan 0.000 0.448 144 A N -0.586 122.224 122.820 -0.017 0.000 1.930 144 A HA -0.108 4.213 4.320 0.001 0.000 0.217 144 A C 2.228 179.890 177.584 0.131 0.000 1.175 144 A CA 1.733 53.806 52.037 0.061 0.000 0.627 144 A CB -0.499 18.517 19.000 0.026 0.000 0.815 144 A HN 0.587 nan 8.150 nan 0.000 0.443 145 M N -0.459 119.179 119.600 0.064 0.000 2.086 145 M HA -0.096 4.385 4.480 0.001 0.000 0.261 145 M C 1.906 178.278 176.300 0.119 0.000 1.067 145 M CA 1.641 57.002 55.300 0.101 0.000 1.116 145 M CB -0.281 32.349 32.600 0.050 0.000 1.348 145 M HN 0.422 nan 8.290 nan 0.000 0.407 146 L N -1.008 120.267 121.223 0.086 0.000 2.083 146 L HA -0.237 4.104 4.340 0.001 0.000 0.209 146 L C 2.515 179.483 176.870 0.163 0.000 1.083 146 L CA 1.277 56.182 54.840 0.108 0.000 0.752 146 L CB -1.034 41.057 42.059 0.053 0.000 0.899 146 L HN 0.365 nan 8.230 nan 0.000 0.433 147 Y N 0.923 121.256 120.300 0.055 0.000 2.165 147 Y HA -0.266 4.285 4.550 0.001 0.000 0.286 147 Y C 2.368 178.369 175.900 0.169 0.000 1.155 147 Y CA 1.506 59.666 58.100 0.101 0.000 1.164 147 Y CB -0.192 38.292 38.460 0.040 0.000 0.978 147 Y HN 0.003 nan 8.280 nan 0.000 0.513 148 I N -0.299 120.309 120.570 0.063 0.000 2.179 148 I HA -0.358 3.812 4.170 0.001 0.000 0.242 148 I C 2.305 178.383 176.117 -0.067 0.000 1.088 148 I CA 1.474 62.751 61.300 -0.037 0.000 1.357 148 I CB -0.462 37.583 38.000 0.075 0.000 1.051 148 I HN 0.244 nan 8.210 nan 0.000 0.409 149 L N -0.724 120.522 121.223 0.039 0.000 2.046 149 L HA -0.257 4.084 4.340 0.001 0.000 0.208 149 L C 2.708 179.731 176.870 0.255 0.000 1.077 149 L CA 1.424 56.328 54.840 0.107 0.000 0.747 149 L CB -0.999 41.179 42.059 0.199 0.000 0.896 149 L HN 0.262 nan 8.230 nan 0.000 0.432 150 Y N 0.875 121.239 120.300 0.107 0.000 2.114 150 Y HA -0.256 4.294 4.550 0.001 0.000 0.282 150 Y C 2.401 178.369 175.900 0.115 0.000 1.165 150 Y CA 1.753 59.957 58.100 0.173 0.000 1.148 150 Y CB -0.442 37.993 38.460 -0.042 0.000 0.972 150 Y HN -0.153 nan 8.280 nan 0.000 0.504 151 V N 0.520 120.251 119.914 -0.305 0.000 2.427 151 V HA -0.292 3.828 4.120 0.001 0.000 0.248 151 V C 2.453 178.222 176.094 -0.542 0.000 1.051 151 V CA 1.821 63.800 62.300 -0.534 0.000 1.048 151 V CB -0.706 30.800 31.823 -0.529 0.000 0.666 151 V HN 0.454 nan 8.190 nan 0.000 0.456 152 L N -1.583 119.462 121.223 -0.296 0.000 2.191 152 L HA -0.123 4.218 4.340 0.001 0.000 0.212 152 L C 2.143 178.896 176.870 -0.196 0.000 1.103 152 L CA 1.530 56.277 54.840 -0.155 0.000 0.769 152 L CB -0.423 41.504 42.059 -0.219 0.000 0.908 152 L HN 0.296 nan 8.230 nan 0.000 0.438 153 F N -2.255 117.583 119.950 -0.186 0.000 2.678 153 F HA 0.104 4.632 4.527 0.001 0.000 0.291 153 F C 1.368 176.786 175.800 -0.637 0.000 1.123 153 F CA 0.484 58.262 58.000 -0.370 0.000 1.395 153 F CB 0.286 38.979 39.000 -0.511 0.000 1.121 153 F HN -0.122 nan 8.300 nan 0.000 0.592 154 F N -1.970 117.820 119.950 -0.267 0.000 2.798 154 F HA 0.352 4.879 4.527 0.001 0.000 0.328 154 F C 1.876 177.420 175.800 -0.426 0.000 1.098 154 F CA -0.037 57.754 58.000 -0.349 0.000 1.172 154 F CB 0.182 38.843 39.000 -0.565 0.000 1.072 154 F HN -0.141 nan 8.300 nan 0.000 0.555 155 G N -0.571 107.960 108.800 -0.447 0.000 3.126 155 G HA2 0.210 4.171 3.960 0.001 0.000 0.224 155 G HA3 0.210 4.171 3.960 0.001 0.000 0.224 155 G C 0.079 174.650 174.900 -0.549 0.000 1.142 155 G CA 0.302 45.070 45.100 -0.553 0.000 0.759 155 G HN 0.020 nan 8.290 nan 0.000 0.550 163 M N 1.443 121.022 119.600 -0.035 0.000 2.907 163 M HA 0.679 5.159 4.480 0.001 0.000 0.282 163 M C -0.471 175.811 176.300 -0.030 0.000 1.259 163 M CA -1.241 54.033 55.300 -0.043 0.000 0.753 163 M CB 0.690 33.245 32.600 -0.075 0.000 1.744 163 M HN 0.288 nan 8.290 nan 0.000 0.434 164 R N 0.549 121.031 120.500 -0.029 0.000 2.570 164 R HA 0.229 4.570 4.340 0.001 0.000 0.277 164 R C -2.115 174.173 176.300 -0.020 0.000 1.039 164 R CA -1.245 54.843 56.100 -0.019 0.000 1.065 164 R CB -0.128 30.164 30.300 -0.013 0.000 0.964 164 R HN 0.388 nan 8.270 nan 0.000 0.428 165 P HA -0.245 nan 4.420 nan 0.000 0.216 165 P C 0.591 177.881 177.300 -0.017 0.000 1.150 165 P CA 1.662 64.754 63.100 -0.014 0.000 0.843 165 P CB 0.117 31.810 31.700 -0.012 0.000 0.787 166 E N -0.299 119.890 120.200 -0.020 0.000 2.106 166 E HA -0.085 4.265 4.350 0.001 0.000 0.192 166 E C 2.069 178.647 176.600 -0.037 0.000 0.984 166 E CA 0.802 57.186 56.400 -0.027 0.000 0.806 166 E CB -1.142 28.545 29.700 -0.022 0.000 0.750 166 E HN 0.040 nan 8.360 nan 0.000 0.458 167 V N 1.791 121.684 119.914 -0.035 0.000 2.307 167 V HA -0.267 3.854 4.120 0.001 0.000 0.245 167 V C 2.539 178.626 176.094 -0.012 0.000 1.045 167 V CA 1.856 64.128 62.300 -0.048 0.000 1.024 167 V CB -0.758 31.027 31.823 -0.062 0.000 0.651 167 V HN 0.446 nan 8.190 nan 0.000 0.449 168 A N -0.605 122.214 122.820 -0.002 0.000 1.883 168 A HA -0.283 4.037 4.320 0.001 0.000 0.217 168 A C 2.574 180.195 177.584 0.063 0.000 1.186 168 A CA 2.493 54.564 52.037 0.055 0.000 0.624 168 A CB -0.973 18.043 19.000 0.026 0.000 0.822 168 A HN 0.491 nan 8.150 nan 0.000 0.444 169 S N -1.312 114.390 115.700 0.003 0.000 2.370 169 S HA -0.154 4.317 4.470 0.001 0.000 0.226 169 S C 2.047 176.609 174.600 -0.064 0.000 1.033 169 S CA 2.281 60.464 58.200 -0.029 0.000 1.011 169 S CB -0.559 62.620 63.200 -0.036 0.000 0.852 169 S HN 0.627 nan 8.310 nan 0.000 0.457 170 T N 1.158 115.670 114.554 -0.070 0.000 2.857 170 T HA 0.033 4.384 4.350 0.001 0.000 0.266 170 T C 1.310 175.925 174.700 -0.142 0.000 1.048 170 T CA 1.151 63.173 62.100 -0.130 0.000 1.139 170 T CB -0.427 68.344 68.868 -0.163 0.000 0.874 170 T HN 0.546 nan 8.240 nan 0.000 0.455 171 F N 2.296 122.131 119.950 -0.192 0.000 2.134 171 F HA -0.020 4.507 4.527 0.001 0.000 0.299 171 F C 2.039 177.734 175.800 -0.175 0.000 1.097 171 F CA 1.259 59.140 58.000 -0.199 0.000 1.264 171 F CB -0.201 38.678 39.000 -0.202 0.000 1.001 171 F HN -0.040 nan 8.300 nan 0.000 0.479 172 K N -0.093 120.116 120.400 -0.319 0.000 2.148 172 K HA -0.093 4.227 4.320 0.001 0.000 0.204 172 K C 2.025 178.405 176.600 -0.367 0.000 1.050 172 K CA 1.417 57.456 56.287 -0.415 0.000 0.942 172 K CB -0.362 32.048 32.500 -0.150 0.000 0.724 172 K HN 0.221 nan 8.250 nan 0.000 0.446 173 V N 1.757 121.509 119.914 -0.270 0.000 2.358 173 V HA -0.210 3.911 4.120 0.001 0.000 0.246 173 V C 2.143 178.078 176.094 -0.266 0.000 1.047 173 V CA 1.511 63.679 62.300 -0.219 0.000 1.035 173 V CB -0.372 31.347 31.823 -0.173 0.000 0.658 173 V HN 0.267 nan 8.190 nan 0.000 0.452 174 L N -0.294 120.715 121.223 -0.356 0.000 2.156 174 L HA -0.110 4.230 4.340 0.001 0.000 0.208 174 L C 2.698 179.405 176.870 -0.272 0.000 1.095 174 L CA 1.448 56.075 54.840 -0.355 0.000 0.770 174 L CB -0.607 41.124 42.059 -0.546 0.000 0.914 174 L HN 0.276 nan 8.230 nan 0.000 0.439 175 R N 0.540 120.727 120.500 -0.522 0.000 2.081 175 R HA -0.165 4.176 4.340 0.001 0.000 0.235 175 R C 2.015 178.073 176.300 -0.404 0.000 1.131 175 R CA 1.668 57.403 56.100 -0.609 0.000 0.960 175 R CB -0.056 29.623 30.300 -1.036 0.000 0.856 175 R HN 0.373 nan 8.270 nan 0.000 0.436 176 N N 0.090 118.618 118.700 -0.288 0.000 2.216 176 N HA -0.106 4.634 4.740 0.001 0.000 0.183 176 N C 1.788 177.268 175.510 -0.050 0.000 1.017 176 N CA 1.150 54.129 53.050 -0.120 0.000 0.861 176 N CB -0.241 38.200 38.487 -0.076 0.000 0.986 176 N HN 0.046 nan 8.380 nan 0.000 0.428 177 V N 1.105 120.990 119.914 -0.049 0.000 2.332 177 V HA -0.220 3.901 4.120 0.001 0.000 0.248 177 V C 2.176 178.321 176.094 0.085 0.000 1.055 177 V CA 1.805 64.133 62.300 0.047 0.000 1.038 177 V CB -0.908 30.968 31.823 0.088 0.000 0.651 177 V HN 0.348 nan 8.190 nan 0.000 0.450 178 T N -0.100 114.443 114.554 -0.019 0.000 2.737 178 T HA -0.148 4.203 4.350 0.001 0.000 0.265 178 T C 1.952 176.529 174.700 -0.205 0.000 1.038 178 T CA 1.679 63.647 62.100 -0.219 0.000 1.144 178 T CB -0.216 68.368 68.868 -0.474 0.000 0.866 178 T HN 0.287 nan 8.240 nan 0.000 0.434 179 V N 1.349 121.178 119.914 -0.140 0.000 2.343 179 V HA -0.142 3.978 4.120 0.001 0.000 0.247 179 V C 2.661 178.833 176.094 0.129 0.000 1.051 179 V CA 1.289 63.598 62.300 0.014 0.000 1.036 179 V CB -0.756 31.143 31.823 0.126 0.000 0.654 179 V HN 0.307 nan 8.190 nan 0.000 0.451 180 V N -0.203 119.782 119.914 0.118 0.000 2.295 180 V HA -0.236 3.885 4.120 0.001 0.000 0.246 180 V C 2.251 178.462 176.094 0.194 0.000 1.049 180 V CA 2.001 64.385 62.300 0.140 0.000 1.024 180 V CB -0.504 31.381 31.823 0.104 0.000 0.648 180 V HN 0.435 nan 8.190 nan 0.000 0.447 181 L N -1.999 119.379 121.223 0.259 0.000 2.044 181 L HA -0.109 4.232 4.340 0.001 0.000 0.205 181 L C 2.467 179.653 176.870 0.526 0.000 1.075 181 L CA 1.463 56.511 54.840 0.346 0.000 0.747 181 L CB -0.613 41.691 42.059 0.408 0.000 0.903 181 L HN 0.366 nan 8.230 nan 0.000 0.435 182 W N 0.310 121.726 121.300 0.193 0.000 2.374 182 W HA -0.106 4.555 4.660 0.001 0.000 0.288 182 W C 2.805 179.454 176.519 0.217 0.000 1.218 182 W CA 0.777 58.227 57.345 0.175 0.000 1.245 182 W CB -1.082 28.366 29.460 -0.021 0.000 1.126 182 W HN 0.020 nan 8.180 nan 0.000 0.545 183 S N -0.046 115.886 115.700 0.387 0.000 2.447 183 S HA -0.077 4.394 4.470 0.001 0.000 0.233 183 S C 2.007 176.756 174.600 0.250 0.000 1.006 183 S CA 1.151 59.513 58.200 0.269 0.000 0.957 183 S CB -0.486 62.835 63.200 0.201 0.000 0.773 183 S HN 0.243 nan 8.310 nan 0.000 0.507 184 A N 0.050 123.012 122.820 0.236 0.000 2.014 184 A HA 0.031 4.351 4.320 0.001 0.000 0.218 184 A C 1.682 179.356 177.584 0.150 0.000 1.163 184 A CA 0.769 52.888 52.037 0.136 0.000 0.652 184 A CB -0.659 18.351 19.000 0.018 0.000 0.808 184 A HN 0.503 nan 8.150 nan 0.000 0.449 185 Y N 0.741 121.130 120.300 0.149 0.000 2.128 185 Y HA -0.129 4.421 4.550 0.001 0.000 0.284 185 Y C -0.097 176.018 175.900 0.358 0.000 1.154 185 Y CA 2.143 60.387 58.100 0.239 0.000 1.149 185 Y CB -1.376 37.095 38.460 0.018 0.000 0.976 185 Y HN 0.321 nan 8.280 nan 0.000 0.505 186 P HA -0.137 nan 4.420 nan 0.000 0.218 186 P C 1.752 179.494 177.300 0.736 0.000 1.148 186 P CA 1.568 65.012 63.100 0.574 0.000 0.822 186 P CB -0.088 31.781 31.700 0.282 0.000 0.784 187 V N 0.021 120.210 119.914 0.458 0.000 2.343 187 V HA -0.185 3.936 4.120 0.001 0.000 0.247 187 V C 2.752 178.999 176.094 0.256 0.000 1.051 187 V CA 1.648 64.148 62.300 0.334 0.000 1.036 187 V CB -1.244 30.699 31.823 0.201 0.000 0.654 187 V HN -0.046 nan 8.190 nan 0.000 0.451 188 V N -1.198 118.825 119.914 0.182 0.000 2.343 188 V HA -0.291 3.830 4.120 0.001 0.000 0.247 188 V C 2.012 178.217 176.094 0.186 0.000 1.051 188 V CA 2.365 64.663 62.300 -0.005 0.000 1.036 188 V CB -0.757 30.806 31.823 -0.433 0.000 0.654 188 V HN 0.764 nan 8.190 nan 0.000 0.451 189 W N 0.228 121.694 121.300 0.276 0.000 2.358 189 W HA -0.224 4.436 4.660 0.001 0.000 0.303 189 W C 2.244 178.908 176.519 0.242 0.000 1.208 189 W CA 1.658 59.248 57.345 0.410 0.000 1.274 189 W CB -0.155 29.683 29.460 0.630 0.000 1.138 189 W HN 0.211 nan 8.180 nan 0.000 0.515 190 L N 1.560 123.157 121.223 0.623 0.000 2.083 190 L HA -0.172 4.169 4.340 0.001 0.000 0.209 190 L C 2.196 179.154 176.870 0.147 0.000 1.083 190 L CA 2.343 57.329 54.840 0.244 0.000 0.752 190 L CB -0.907 41.098 42.059 -0.090 0.000 0.899 190 L HN 0.330 nan 8.230 nan 0.000 0.433 191 I N -4.051 116.592 120.570 0.122 0.000 3.603 191 I HA 0.333 4.503 4.170 0.001 0.000 0.297 191 I C 1.267 177.419 176.117 0.059 0.000 1.269 191 I CA 0.341 61.684 61.300 0.071 0.000 1.361 191 I CB -0.951 37.074 38.000 0.042 0.000 1.063 191 I HN 0.159 nan 8.210 nan 0.000 0.448 192 G N 1.527 110.357 108.800 0.050 0.000 2.574 192 G HA2 0.217 4.177 3.960 0.001 0.000 0.248 192 G HA3 0.217 4.177 3.960 0.001 0.000 0.248 192 G C 0.965 175.876 174.900 0.017 0.000 1.422 192 G CA 0.392 45.507 45.100 0.024 0.000 1.051 192 G HN 0.310 nan 8.290 nan 0.000 0.560 193 S N -1.085 114.631 115.700 0.026 0.000 2.453 193 S HA -0.051 4.420 4.470 0.001 0.000 0.231 193 S C 1.728 176.360 174.600 0.052 0.000 1.005 193 S CA 1.541 59.776 58.200 0.058 0.000 0.949 193 S CB -0.064 63.183 63.200 0.078 0.000 0.774 193 S HN 0.491 nan 8.310 nan 0.000 0.510 194 E N 1.580 121.657 120.200 -0.205 0.000 2.274 194 E HA 0.225 4.576 4.350 0.001 0.000 0.194 194 E C 1.506 177.627 176.600 -0.798 0.000 0.996 194 E CA 0.862 56.908 56.400 -0.591 0.000 0.840 194 E CB -0.262 28.571 29.700 -1.445 0.000 0.772 194 E HN 0.661 nan 8.360 nan 0.000 0.491 195 G N -0.692 107.841 108.800 -0.446 0.000 3.110 195 G HA2 0.374 4.335 3.960 0.001 0.000 0.207 195 G HA3 0.374 4.335 3.960 0.001 0.000 0.207 195 G C 0.921 176.011 174.900 0.317 0.000 1.841 195 G CA 0.140 45.135 45.100 -0.174 0.000 0.751 195 G HN 0.173 nan 8.290 nan 0.000 0.771 196 A N -0.856 122.179 122.820 0.358 0.000 2.169 196 A HA 0.440 4.760 4.320 0.001 0.000 0.212 196 A C 1.901 179.638 177.584 0.254 0.000 1.153 196 A CA 1.529 53.792 52.037 0.377 0.000 0.756 196 A CB -0.627 18.489 19.000 0.193 0.000 0.813 196 A HN 2.204 nan 8.150 nan 0.000 0.471 197 G N -0.662 108.244 108.800 0.177 0.000 2.160 197 G HA2 -0.275 3.686 3.960 0.001 0.000 0.251 197 G HA3 -0.275 3.686 3.960 0.001 0.000 0.251 197 G C 0.715 175.659 174.900 0.074 0.000 1.008 197 G CA 0.543 45.715 45.100 0.119 0.000 0.724 197 G HN 0.446 nan 8.290 nan 0.000 0.514 198 I N -0.785 119.825 120.570 0.066 0.000 2.353 198 I HA 0.019 4.190 4.170 0.001 0.000 0.248 198 I C 1.103 177.234 176.117 0.025 0.000 1.119 198 I CA 0.963 62.288 61.300 0.041 0.000 1.417 198 I CB 0.059 38.081 38.000 0.036 0.000 1.078 198 I HN 0.103 nan 8.210 nan 0.000 0.421 199 V N 2.363 122.290 119.914 0.022 0.000 2.398 199 V HA 0.288 4.409 4.120 0.001 0.000 0.286 199 V C -2.177 173.928 176.094 0.018 0.000 1.026 199 V CA -1.653 60.651 62.300 0.007 0.000 0.868 199 V CB 1.142 32.956 31.823 -0.016 0.000 0.982 199 V HN -0.012 nan 8.190 nan 0.000 0.443 200 P HA 0.066 nan 4.420 nan 0.000 0.270 200 P C 0.739 178.073 177.300 0.057 0.000 1.223 200 P CA -0.367 62.757 63.100 0.040 0.000 0.785 200 P CB 0.634 32.360 31.700 0.043 0.000 0.923 201 L N 3.093 124.366 121.223 0.084 0.000 2.079 201 L HA -0.217 4.124 4.340 0.001 0.000 0.210 201 L C 1.720 178.682 176.870 0.153 0.000 1.081 201 L CA 2.256 57.173 54.840 0.130 0.000 0.752 201 L CB -1.618 40.535 42.059 0.156 0.000 0.896 201 L HN 0.506 nan 8.230 nan 0.000 0.433 202 N N -1.152 117.641 118.700 0.154 0.000 2.188 202 N HA -0.188 4.553 4.740 0.001 0.000 0.184 202 N C 1.669 177.261 175.510 0.137 0.000 1.018 202 N CA 1.502 54.685 53.050 0.221 0.000 0.858 202 N CB -0.365 38.266 38.487 0.241 0.000 0.989 202 N HN 0.300 nan 8.380 nan 0.000 0.426 203 I N 1.159 121.754 120.570 0.042 0.000 2.439 203 I HA -0.131 4.039 4.170 0.001 0.000 0.251 203 I C 2.466 178.499 176.117 -0.140 0.000 1.139 203 I CA 1.018 62.266 61.300 -0.086 0.000 1.438 203 I CB -1.208 36.752 38.000 -0.066 0.000 1.085 203 I HN 0.486 nan 8.210 nan 0.000 0.427 204 E N 1.127 121.289 120.200 -0.063 0.000 2.077 204 E HA -0.204 4.147 4.350 0.001 0.000 0.193 204 E C 1.959 178.520 176.600 -0.064 0.000 0.989 204 E CA 1.991 58.325 56.400 -0.109 0.000 0.800 204 E CB 0.106 29.803 29.700 -0.005 0.000 0.746 204 E HN 0.340 nan 8.360 nan 0.000 0.452 205 T N 1.452 116.046 114.554 0.066 0.000 2.821 205 T HA -0.131 4.220 4.350 0.001 0.000 0.267 205 T C 1.738 176.458 174.700 0.033 0.000 1.046 205 T CA 1.038 63.227 62.100 0.149 0.000 1.139 205 T CB -0.245 68.732 68.868 0.182 0.000 0.871 205 T HN 0.168 nan 8.240 nan 0.000 0.454 206 L N 1.215 122.259 121.223 -0.298 0.000 2.017 206 L HA 0.019 4.360 4.340 0.001 0.000 0.208 206 L C 2.091 178.749 176.870 -0.353 0.000 1.073 206 L CA 1.632 56.066 54.840 -0.676 0.000 0.745 206 L CB -0.778 40.488 42.059 -1.321 0.000 0.894 206 L HN 0.230 nan 8.230 nan 0.000 0.432 207 L N -1.635 119.408 121.223 -0.299 0.000 2.042 207 L HA -0.225 4.116 4.340 0.001 0.000 0.210 207 L C 2.442 179.209 176.870 -0.172 0.000 1.076 207 L CA 1.265 55.942 54.840 -0.272 0.000 0.749 207 L CB -0.717 41.128 42.059 -0.357 0.000 0.893 207 L HN 0.215 nan 8.230 nan 0.000 0.432 208 F N -0.895 119.022 119.950 -0.054 0.000 2.325 208 F HA -0.171 4.357 4.527 0.002 0.000 0.299 208 F C 2.486 178.365 175.800 0.133 0.000 1.090 208 F CA 0.935 58.953 58.000 0.030 0.000 1.392 208 F CB -0.464 38.635 39.000 0.166 0.000 1.053 208 F HN 0.050 nan 8.300 nan 0.000 0.521 209 M N -0.313 119.466 119.600 0.298 0.000 2.086 209 M HA -0.162 4.319 4.480 0.001 0.000 0.261 209 M C 2.083 178.450 176.300 0.112 0.000 1.067 209 M CA 1.594 57.043 55.300 0.249 0.000 1.116 209 M CB -0.425 32.295 32.600 0.200 0.000 1.348 209 M HN 0.007 nan 8.290 nan 0.000 0.407 210 V N 1.177 121.104 119.914 0.022 0.000 2.343 210 V HA -0.296 3.825 4.120 0.001 0.000 0.247 210 V C 2.513 178.629 176.094 0.037 0.000 1.051 210 V CA 1.541 63.839 62.300 -0.004 0.000 1.036 210 V CB -0.850 30.929 31.823 -0.073 0.000 0.654 210 V HN 0.482 nan 8.190 nan 0.000 0.451 211 L N -0.251 120.984 121.223 0.021 0.000 2.017 211 L HA -0.183 4.157 4.340 0.001 0.000 0.208 211 L C 2.451 179.446 176.870 0.208 0.000 1.073 211 L CA 1.709 56.573 54.840 0.039 0.000 0.745 211 L CB -0.821 41.069 42.059 -0.282 0.000 0.894 211 L HN 0.305 nan 8.230 nan 0.000 0.432 212 D N -0.225 120.351 120.400 0.294 0.000 2.104 212 D HA -0.154 4.486 4.640 0.001 0.000 0.194 212 D C 2.338 178.766 176.300 0.214 0.000 0.994 212 D CA 1.193 55.396 54.000 0.338 0.000 0.830 212 D CB -0.244 40.826 40.800 0.449 0.000 0.959 212 D HN 0.088 nan 8.370 nan 0.000 0.452 213 V N 0.855 120.852 119.914 0.139 0.000 2.343 213 V HA -0.207 3.914 4.120 0.001 0.000 0.247 213 V C 2.449 178.626 176.094 0.138 0.000 1.051 213 V CA 1.681 64.038 62.300 0.096 0.000 1.036 213 V CB -0.459 31.385 31.823 0.034 0.000 0.654 213 V HN 0.138 nan 8.190 nan 0.000 0.451 214 S N 0.453 116.239 115.700 0.143 0.000 2.383 214 S HA -0.087 4.383 4.470 0.001 0.000 0.227 214 S C 2.135 176.876 174.600 0.234 0.000 1.026 214 S CA 1.259 59.558 58.200 0.164 0.000 0.981 214 S CB -0.408 62.875 63.200 0.137 0.000 0.818 214 S HN 0.643 nan 8.310 nan 0.000 0.472 215 A N 1.161 124.128 122.820 0.246 0.000 2.119 215 A HA 0.016 4.337 4.320 0.001 0.000 0.217 215 A C 1.950 179.656 177.584 0.204 0.000 1.153 215 A CA 0.978 53.176 52.037 0.268 0.000 0.692 215 A CB -0.077 19.069 19.000 0.243 0.000 0.799 215 A HN 0.434 nan 8.150 nan 0.000 0.458 216 K N -1.400 119.135 120.400 0.224 0.000 2.313 216 K HA 0.177 4.498 4.320 0.001 0.000 0.215 216 K C 1.726 178.548 176.600 0.371 0.000 1.109 216 K CA 0.829 57.258 56.287 0.236 0.000 0.895 216 K CB -0.153 32.471 32.500 0.207 0.000 1.234 216 K HN 0.148 nan 8.250 nan 0.000 0.463 217 V N 1.458 121.560 119.914 0.313 0.000 2.346 217 V HA -0.090 4.031 4.120 0.001 0.000 0.244 217 V C 2.349 178.655 176.094 0.354 0.000 1.037 217 V CA 2.178 64.690 62.300 0.354 0.000 1.029 217 V CB -0.884 31.022 31.823 0.138 0.000 0.663 217 V HN 0.535 nan 8.190 nan 0.000 0.454 218 G N -0.263 108.690 108.800 0.255 0.000 2.459 218 G HA2 -0.345 3.616 3.960 0.001 0.000 0.217 218 G HA3 -0.345 3.616 3.960 0.001 0.000 0.217 218 G C 1.577 176.625 174.900 0.247 0.000 1.183 218 G CA 1.176 46.408 45.100 0.221 0.000 0.776 218 G HN 0.453 nan 8.290 nan 0.000 0.552 219 F N 2.461 122.487 119.950 0.127 0.000 2.091 219 F HA -0.073 4.455 4.527 0.001 0.000 0.299 219 F C 2.533 178.359 175.800 0.042 0.000 1.103 219 F CA 1.946 59.994 58.000 0.080 0.000 1.228 219 F CB -0.498 38.567 39.000 0.108 0.000 0.984 219 F HN 0.110 nan 8.300 nan 0.000 0.477 220 G N 0.130 109.157 108.800 0.378 0.000 2.448 220 G HA2 -0.135 3.826 3.960 0.001 0.000 0.218 220 G HA3 -0.135 3.826 3.960 0.001 0.000 0.218 220 G C 1.761 176.622 174.900 -0.065 0.000 1.135 220 G CA 0.761 45.882 45.100 0.035 0.000 0.784 220 G HN 0.441 nan 8.290 nan 0.000 0.543 221 L N 0.060 121.444 121.223 0.267 0.000 2.017 221 L HA -0.045 4.295 4.340 0.001 0.000 0.208 221 L C 2.808 179.707 176.870 0.049 0.000 1.073 221 L CA 0.811 55.803 54.840 0.254 0.000 0.745 221 L CB -0.354 41.862 42.059 0.261 0.000 0.894 221 L HN 0.185 nan 8.230 nan 0.000 0.432 222 I N -0.599 119.951 120.570 -0.032 0.000 2.163 222 I HA -0.334 3.837 4.170 0.001 0.000 0.243 222 I C 2.480 178.470 176.117 -0.213 0.000 1.085 222 I CA 1.239 62.462 61.300 -0.128 0.000 1.347 222 I CB -0.312 37.572 38.000 -0.194 0.000 1.044 222 I HN 0.212 nan 8.210 nan 0.000 0.408 223 L N 0.629 121.655 121.223 -0.329 0.000 2.017 223 L HA -0.147 4.194 4.340 0.001 0.000 0.208 223 L C 2.090 178.747 176.870 -0.355 0.000 1.073 223 L CA 1.900 56.499 54.840 -0.401 0.000 0.745 223 L CB -0.422 41.354 42.059 -0.472 0.000 0.894 223 L HN 0.147 nan 8.230 nan 0.000 0.432 224 L N -0.434 120.588 121.223 -0.335 0.000 2.610 224 L HA 0.029 4.370 4.340 0.001 0.000 0.232 224 L C 1.848 178.655 176.870 -0.106 0.000 1.149 224 L CA 0.006 54.630 54.840 -0.361 0.000 0.872 224 L CB -0.454 41.311 42.059 -0.489 0.000 0.992 224 L HN 0.263 nan 8.230 nan 0.000 0.447 225 R N -0.930 119.537 120.500 -0.055 0.000 2.308 225 R HA 0.157 4.498 4.340 0.001 0.000 0.202 225 R C 0.952 177.255 176.300 0.005 0.000 0.898 225 R CA 0.043 56.160 56.100 0.028 0.000 1.046 225 R CB 0.202 30.531 30.300 0.049 0.000 1.026 225 R HN 0.066 nan 8.270 nan 0.000 0.512 226 S N 1.091 116.753 115.700 -0.063 0.000 2.565 226 S HA 0.135 4.605 4.470 0.001 0.000 0.276 226 S C 0.931 175.535 174.600 0.007 0.000 1.326 226 S CA -0.403 57.757 58.200 -0.067 0.000 1.045 226 S CB 1.297 64.400 63.200 -0.163 0.000 0.918 226 S HN 0.051 nan 8.310 nan 0.000 0.505 227 R N 3.339 123.866 120.500 0.044 0.000 2.320 227 R HA 0.343 4.684 4.340 0.001 0.000 0.211 227 R C 1.807 178.175 176.300 0.113 0.000 0.931 227 R CA 0.824 57.021 56.100 0.161 0.000 1.071 227 R CB -0.803 29.537 30.300 0.068 0.000 1.025 227 R HN 0.724 nan 8.270 nan 0.000 0.495 228 A N 0.832 123.633 122.820 -0.032 0.000 2.070 228 A HA -0.114 4.207 4.320 0.001 0.000 0.220 228 A C 1.838 179.320 177.584 -0.170 0.000 1.159 228 A CA 1.373 53.349 52.037 -0.101 0.000 0.656 228 A CB -0.730 18.166 19.000 -0.175 0.000 0.800 228 A HN 0.558 nan 8.150 nan 0.000 0.453 229 I N -4.891 115.522 120.570 -0.261 0.000 3.428 229 I HA 0.228 4.399 4.170 0.001 0.000 0.286 229 I C -0.089 175.951 176.117 -0.129 0.000 1.287 229 I CA -0.030 61.022 61.300 -0.414 0.000 1.396 229 I CB -0.227 37.413 38.000 -0.601 0.000 1.062 229 I HN 0.051 nan 8.210 nan 0.000 0.471 230 F N 1.962 121.933 119.950 0.035 0.000 2.425 230 F HA 0.685 5.212 4.527 0.001 0.000 0.331 230 F C 1.395 177.230 175.800 0.058 0.000 1.085 230 F CA -0.448 57.595 58.000 0.071 0.000 1.028 230 F CB 1.265 40.290 39.000 0.042 0.000 1.177 230 F HN -0.102 nan 8.300 nan 0.000 0.487 231 G N 0.000 108.946 108.800 0.244 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 45.189 45.100 0.149 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925