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 1p8i_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 AKVGLGLILL 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 0.000 174.618 174.700 -0.137 0.000 1.109 5 T CA 0.000 61.833 62.100 -0.446 0.000 1.349 5 T CB 0.000 68.751 68.868 -0.195 0.000 0.612 6 G N 0.143 108.930 108.800 -0.023 0.000 2.985 6 G HA2 0.258 4.218 3.960 0.001 0.000 0.209 6 G HA3 0.258 4.218 3.960 0.001 0.000 0.209 6 G C 0.426 175.396 174.900 0.117 0.000 1.165 6 G CA -0.291 44.838 45.100 0.049 0.000 0.776 6 G HN 0.627 nan 8.290 nan 0.000 0.541 7 R N 0.548 121.156 120.500 0.180 0.000 2.198 7 R HA 0.237 4.577 4.340 0.001 0.000 0.339 7 R C -1.717 174.772 176.300 0.314 0.000 1.020 7 R CA -1.671 54.565 56.100 0.226 0.000 0.864 7 R CB 1.571 32.014 30.300 0.237 0.000 1.105 7 R HN -0.014 nan 8.270 nan 0.000 0.463 8 P HA -0.216 nan 4.420 nan 0.000 0.218 8 P C 0.842 178.129 177.300 -0.022 0.000 1.148 8 P CA 1.075 64.239 63.100 0.107 0.000 0.822 8 P CB 0.243 31.997 31.700 0.091 0.000 0.784 9 E N 0.241 120.509 120.200 0.113 0.000 2.478 9 E HA -0.168 4.182 4.350 0.001 0.000 0.198 9 E C 1.793 178.393 176.600 0.000 0.000 1.046 9 E CA 0.523 56.998 56.400 0.126 0.000 0.870 9 E CB -1.353 28.505 29.700 0.263 0.000 0.818 9 E HN 0.529 nan 8.360 nan 0.000 0.527 10 W N 1.412 122.695 121.300 -0.028 0.000 2.321 10 W HA -0.249 4.412 4.660 0.001 0.000 0.306 10 W C 1.639 178.076 176.519 -0.136 0.000 1.217 10 W CA 0.817 58.130 57.345 -0.053 0.000 1.257 10 W CB -0.964 28.470 29.460 -0.044 0.000 1.145 10 W HN 0.070 nan 8.180 nan 0.000 0.509 11 I N 1.209 120.919 120.570 -1.432 0.000 2.264 11 I HA -0.207 3.964 4.170 0.001 0.000 0.248 11 I C 2.166 177.833 176.117 -0.751 0.000 1.111 11 I CA 1.590 61.963 61.300 -1.545 0.000 1.382 11 I CB -0.840 36.010 38.000 -1.916 0.000 1.060 11 I HN 0.083 nan 8.210 nan 0.000 0.418 12 W N -0.104 121.059 121.300 -0.228 0.000 2.436 12 W HA -0.004 4.657 4.660 0.001 0.000 0.284 12 W C 2.261 178.795 176.519 0.025 0.000 1.225 12 W CA 0.187 57.483 57.345 -0.082 0.000 1.271 12 W CB -0.563 28.874 29.460 -0.038 0.000 1.114 12 W HN 0.049 nan 8.180 nan 0.000 0.559 13 L N 0.348 121.702 121.223 0.218 0.000 2.141 13 L HA -0.100 4.241 4.340 0.001 0.000 0.209 13 L C 2.694 179.700 176.870 0.226 0.000 1.094 13 L CA 1.067 56.066 54.840 0.264 0.000 0.763 13 L CB -1.159 40.975 42.059 0.124 0.000 0.908 13 L HN 0.019 nan 8.230 nan 0.000 0.437 14 A N 0.188 123.110 122.820 0.171 0.000 1.873 14 A HA -0.180 4.140 4.320 0.001 0.000 0.215 14 A C 2.305 179.948 177.584 0.098 0.000 1.186 14 A CA 1.276 53.415 52.037 0.169 0.000 0.616 14 A CB -0.709 18.454 19.000 0.273 0.000 0.823 14 A HN 0.345 nan 8.150 nan 0.000 0.442 15 L N -0.600 120.656 121.223 0.054 0.000 2.083 15 L HA -0.146 4.195 4.340 0.001 0.000 0.209 15 L C 2.516 179.382 176.870 -0.007 0.000 1.083 15 L CA 1.553 56.419 54.840 0.044 0.000 0.752 15 L CB -0.631 41.485 42.059 0.095 0.000 0.899 15 L HN 0.493 nan 8.230 nan 0.000 0.433 16 G N -1.705 107.055 108.800 -0.065 0.000 2.403 16 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 16 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 16 G C 1.449 176.129 174.900 -0.366 0.000 1.154 16 G CA 0.978 45.824 45.100 -0.424 0.000 0.784 16 G HN 0.307 nan 8.290 nan 0.000 0.538 17 T N 1.681 116.183 114.554 -0.087 0.000 2.708 17 T HA -0.036 4.314 4.350 0.001 0.000 0.266 17 T C 2.835 177.655 174.700 0.198 0.000 1.037 17 T CA 1.630 63.788 62.100 0.096 0.000 1.146 17 T CB -0.381 68.559 68.868 0.120 0.000 0.865 17 T HN 0.356 nan 8.240 nan 0.000 0.435 18 A N 1.043 123.930 122.820 0.112 0.000 1.902 18 A HA 0.020 4.340 4.320 0.001 0.000 0.217 18 A C 2.304 179.908 177.584 0.034 0.000 1.181 18 A CA 1.236 53.327 52.037 0.089 0.000 0.623 18 A CB -0.827 18.208 19.000 0.060 0.000 0.818 18 A HN 0.480 nan 8.150 nan 0.000 0.443 19 L N -1.069 120.149 121.223 -0.008 0.000 2.141 19 L HA -0.147 4.193 4.340 0.001 0.000 0.209 19 L C 2.691 179.541 176.870 -0.032 0.000 1.094 19 L CA 0.731 55.549 54.840 -0.037 0.000 0.763 19 L CB -0.390 41.636 42.059 -0.055 0.000 0.908 19 L HN 0.336 nan 8.230 nan 0.000 0.437 20 M N -0.584 119.015 119.600 -0.001 0.000 2.200 20 M HA -0.030 4.450 4.480 0.001 0.000 0.265 20 M C 2.379 178.715 176.300 0.060 0.000 1.066 20 M CA 1.508 56.847 55.300 0.065 0.000 1.127 20 M CB -1.622 31.061 32.600 0.138 0.000 1.379 20 M HN 0.259 nan 8.290 nan 0.000 0.420 21 G N 0.731 109.563 108.800 0.054 0.000 2.459 21 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 21 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 21 G C 1.450 176.238 174.900 -0.186 0.000 1.183 21 G CA 0.656 45.599 45.100 -0.263 0.000 0.776 21 G HN 0.311 nan 8.290 nan 0.000 0.552 22 L N 1.594 122.753 121.223 -0.105 0.000 2.046 22 L HA 0.088 4.429 4.340 0.001 0.000 0.208 22 L C 3.102 179.898 176.870 -0.124 0.000 1.077 22 L CA 1.741 56.523 54.840 -0.096 0.000 0.747 22 L CB -1.145 40.868 42.059 -0.076 0.000 0.896 22 L HN 0.262 nan 8.230 nan 0.000 0.432 23 G N -1.874 106.830 108.800 -0.160 0.000 2.408 23 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 23 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 23 G C 1.575 176.271 174.900 -0.340 0.000 1.150 23 G CA 1.225 46.126 45.100 -0.332 0.000 0.776 23 G HN 0.376 nan 8.290 nan 0.000 0.542 24 T N 1.498 115.979 114.554 -0.122 0.000 2.708 24 T HA -0.073 4.277 4.350 0.001 0.000 0.266 24 T C 2.433 177.121 174.700 -0.020 0.000 1.037 24 T CA 1.098 63.191 62.100 -0.012 0.000 1.146 24 T CB -0.224 68.626 68.868 -0.029 0.000 0.865 24 T HN 0.173 nan 8.240 nan 0.000 0.435 25 L N -0.454 120.727 121.223 -0.069 0.000 2.056 25 L HA -0.066 4.274 4.340 0.001 0.000 0.207 25 L C 2.376 179.246 176.870 0.000 0.000 1.078 25 L CA 1.419 56.237 54.840 -0.037 0.000 0.749 25 L CB -0.687 41.340 42.059 -0.053 0.000 0.901 25 L HN 0.226 nan 8.230 nan 0.000 0.433 26 Y N 0.459 120.676 120.300 -0.139 0.000 2.081 26 Y HA -0.312 4.238 4.550 0.001 0.000 0.280 26 Y C 2.308 178.221 175.900 0.022 0.000 1.163 26 Y CA 1.583 59.614 58.100 -0.116 0.000 1.135 26 Y CB -0.379 37.938 38.460 -0.238 0.000 0.970 26 Y HN -0.014 nan 8.280 nan 0.000 0.498 27 F N -0.470 119.473 119.950 -0.011 0.000 2.234 27 F HA -0.152 4.375 4.527 0.000 0.000 0.299 27 F C 2.358 178.145 175.800 -0.022 0.000 1.087 27 F CA 0.754 58.726 58.000 -0.046 0.000 1.340 27 F CB -1.236 37.821 39.000 0.096 0.000 1.031 27 F HN 0.118 nan 8.300 nan 0.000 0.500 28 L N -0.594 120.719 121.223 0.150 0.000 1.970 28 L HA -0.249 4.091 4.340 0.001 0.000 0.212 28 L C 2.433 179.294 176.870 -0.015 0.000 1.071 28 L CA 1.184 56.064 54.840 0.067 0.000 0.751 28 L CB -0.606 41.473 42.059 0.033 0.000 0.889 28 L HN -0.071 nan 8.230 nan 0.000 0.432 29 V N -0.304 119.578 119.914 -0.053 0.000 2.287 29 V HA -0.357 3.764 4.120 0.001 0.000 0.248 29 V C 2.471 178.489 176.094 -0.127 0.000 1.053 29 V CA 1.978 64.230 62.300 -0.081 0.000 1.027 29 V CB -0.629 31.154 31.823 -0.067 0.000 0.646 29 V HN 0.433 nan 8.190 nan 0.000 0.447 30 K N 0.272 120.553 120.400 -0.198 0.000 2.063 30 K HA -0.173 4.147 4.320 0.001 0.000 0.208 30 K C 1.979 178.444 176.600 -0.226 0.000 1.048 30 K CA 1.643 57.826 56.287 -0.173 0.000 0.928 30 K CB -0.564 31.838 32.500 -0.164 0.000 0.713 30 K HN 0.556 nan 8.250 nan 0.000 0.442 31 G N 0.447 109.057 108.800 -0.317 0.000 2.848 31 G HA2 -0.036 3.925 3.960 0.001 0.000 0.208 31 G HA3 -0.036 3.925 3.960 0.001 0.000 0.208 31 G C 0.302 174.956 174.900 -0.411 0.000 1.152 31 G CA -0.228 44.384 45.100 -0.813 0.000 0.789 31 G HN 0.166 nan 8.290 nan 0.000 0.531 32 M N 0.665 120.131 119.600 -0.222 0.000 2.217 32 M HA 0.386 4.867 4.480 0.001 0.000 0.352 32 M C 1.450 177.677 176.300 -0.121 0.000 1.376 32 M CA 1.281 56.499 55.300 -0.136 0.000 1.107 32 M CB 1.095 33.645 32.600 -0.084 0.000 1.723 32 M HN 0.247 nan 8.290 nan 0.000 0.461 33 G N 1.883 110.627 108.800 -0.093 0.000 2.284 33 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 33 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 33 G C -0.032 174.842 174.900 -0.045 0.000 1.009 33 G CA -0.354 44.712 45.100 -0.058 0.000 0.625 33 G HN 0.568 nan 8.290 nan 0.000 0.501 34 V N 2.648 122.506 119.914 -0.094 0.000 2.557 34 V HA 0.366 4.486 4.120 0.001 0.000 0.301 34 V C 1.601 177.706 176.094 0.017 0.000 1.026 34 V CA 1.605 63.894 62.300 -0.019 0.000 1.137 34 V CB 1.245 32.972 31.823 -0.159 0.000 0.917 34 V HN 1.082 nan 8.190 nan 0.000 0.484 35 S N 1.423 117.172 115.700 0.082 0.000 2.559 35 S HA 0.090 4.560 4.470 0.001 0.000 0.226 35 S C 0.424 175.078 174.600 0.091 0.000 1.030 35 S CA -0.134 58.101 58.200 0.058 0.000 0.956 35 S CB -0.090 63.133 63.200 0.039 0.000 0.900 35 S HN 0.762 nan 8.310 nan 0.000 0.510 36 D N 3.785 124.294 120.400 0.181 0.000 2.412 36 D HA 0.248 4.888 4.640 0.001 0.000 0.257 36 D C -1.553 174.806 176.300 0.099 0.000 1.217 36 D CA -1.559 52.559 54.000 0.197 0.000 0.897 36 D CB 1.081 42.142 40.800 0.435 0.000 1.132 36 D HN 0.017 nan 8.370 nan 0.000 0.493 37 P HA -0.161 nan 4.420 nan 0.000 0.216 37 P C 0.428 177.711 177.300 -0.029 0.000 1.154 37 P CA 1.156 64.261 63.100 0.009 0.000 0.865 37 P CB 0.232 31.935 31.700 0.005 0.000 0.789 38 D N -1.140 119.253 120.400 -0.012 0.000 2.097 38 D HA -0.084 4.556 4.640 0.001 0.000 0.197 38 D C 2.099 178.350 176.300 -0.081 0.000 0.984 38 D CA 1.428 55.385 54.000 -0.071 0.000 0.826 38 D CB -0.815 39.997 40.800 0.020 0.000 0.973 38 D HN -0.013 nan 8.370 nan 0.000 0.460 39 A N 0.799 123.583 122.820 -0.060 0.000 1.908 39 A HA -0.269 4.051 4.320 0.001 0.000 0.218 39 A C 1.964 179.592 177.584 0.073 0.000 1.181 39 A CA 1.643 53.599 52.037 -0.135 0.000 0.627 39 A CB -0.511 18.084 19.000 -0.677 0.000 0.818 39 A HN 0.100 nan 8.150 nan 0.000 0.445 40 K N -0.241 120.179 120.400 0.033 0.000 2.089 40 K HA -0.219 4.101 4.320 0.001 0.000 0.210 40 K C 2.117 178.724 176.600 0.012 0.000 1.048 40 K CA 2.039 58.353 56.287 0.044 0.000 0.926 40 K CB -0.190 32.311 32.500 0.001 0.000 0.714 40 K HN 0.498 nan 8.250 nan 0.000 0.448 41 K N -0.260 120.069 120.400 -0.118 0.000 2.026 41 K HA -0.134 4.186 4.320 0.001 0.000 0.208 41 K C 2.033 178.512 176.600 -0.202 0.000 1.048 41 K CA 1.594 57.749 56.287 -0.220 0.000 0.929 41 K CB -0.217 32.029 32.500 -0.423 0.000 0.713 41 K HN 0.037 nan 8.250 nan 0.000 0.439 42 F N -0.166 119.719 119.950 -0.107 0.000 2.171 42 F HA -0.151 4.376 4.527 0.001 0.000 0.300 42 F C 2.098 177.743 175.800 -0.259 0.000 1.090 42 F CA 1.069 58.947 58.000 -0.204 0.000 1.293 42 F CB -0.727 38.090 39.000 -0.304 0.000 1.013 42 F HN 0.023 nan 8.300 nan 0.000 0.486 43 Y N -0.239 120.068 120.300 0.011 0.000 2.200 43 Y HA -0.147 4.404 4.550 0.001 0.000 0.290 43 Y C 2.519 178.401 175.900 -0.031 0.000 1.137 43 Y CA 1.141 59.213 58.100 -0.045 0.000 1.163 43 Y CB -0.989 37.444 38.460 -0.045 0.000 0.988 43 Y HN 0.010 nan 8.280 nan 0.000 0.518 44 A N 0.319 123.213 122.820 0.124 0.000 1.865 44 A HA -0.200 4.121 4.320 0.001 0.000 0.217 44 A C 2.236 179.851 177.584 0.052 0.000 1.191 44 A CA 1.998 54.078 52.037 0.072 0.000 0.623 44 A CB -1.123 17.896 19.000 0.033 0.000 0.826 44 A HN 0.467 nan 8.150 nan 0.000 0.444 45 I N -0.472 120.112 120.570 0.023 0.000 2.226 45 I HA -0.224 3.946 4.170 0.001 0.000 0.245 45 I C 2.407 178.546 176.117 0.036 0.000 1.100 45 I CA 1.829 63.148 61.300 0.032 0.000 1.374 45 I CB -0.507 37.507 38.000 0.023 0.000 1.057 45 I HN 0.266 nan 8.210 nan 0.000 0.413 46 T N -0.594 113.944 114.554 -0.027 0.000 3.023 46 T HA -0.084 4.267 4.350 0.001 0.000 0.266 46 T C 1.835 176.512 174.700 -0.039 0.000 1.093 46 T CA 1.431 63.459 62.100 -0.120 0.000 1.129 46 T CB -0.128 68.518 68.868 -0.371 0.000 0.899 46 T HN 0.342 nan 8.240 nan 0.000 0.491 47 T N 2.062 116.660 114.554 0.072 0.000 2.896 47 T HA 0.195 4.545 4.350 0.001 0.000 0.263 47 T C 1.952 176.773 174.700 0.202 0.000 1.050 47 T CA 0.475 62.717 62.100 0.237 0.000 1.140 47 T CB -0.256 68.740 68.868 0.215 0.000 0.877 47 T HN 0.220 nan 8.240 nan 0.000 0.457 48 L N 0.858 122.164 121.223 0.138 0.000 2.083 48 L HA -0.098 4.242 4.340 0.001 0.000 0.209 48 L C 2.584 179.546 176.870 0.152 0.000 1.083 48 L CA 0.813 55.728 54.840 0.124 0.000 0.752 48 L CB -0.574 41.541 42.059 0.092 0.000 0.899 48 L HN 0.143 nan 8.230 nan 0.000 0.433 49 V N 0.605 120.620 119.914 0.167 0.000 2.233 49 V HA -0.187 3.933 4.120 0.001 0.000 0.247 49 V C -0.324 175.902 176.094 0.220 0.000 1.050 49 V CA 2.341 64.755 62.300 0.191 0.000 1.010 49 V CB -1.662 30.271 31.823 0.184 0.000 0.637 49 V HN 0.395 nan 8.190 nan 0.000 0.444 50 P HA -0.031 nan 4.420 nan 0.000 0.229 50 P C 1.423 178.864 177.300 0.235 0.000 1.160 50 P CA 1.619 64.863 63.100 0.240 0.000 0.777 50 P CB 0.059 31.901 31.700 0.237 0.000 0.814 51 A N 0.534 123.479 122.820 0.207 0.000 1.877 51 A HA -0.138 4.183 4.320 0.001 0.000 0.216 51 A C 2.278 180.009 177.584 0.244 0.000 1.186 51 A CA 1.316 53.473 52.037 0.200 0.000 0.620 51 A CB -1.520 17.563 19.000 0.139 0.000 0.822 51 A HN 0.112 nan 8.150 nan 0.000 0.443 52 I N -0.195 120.487 120.570 0.187 0.000 2.226 52 I HA -0.260 3.910 4.170 0.001 0.000 0.245 52 I C 2.947 179.171 176.117 0.178 0.000 1.100 52 I CA 1.055 62.447 61.300 0.154 0.000 1.374 52 I CB -0.276 37.805 38.000 0.135 0.000 1.057 52 I HN 0.343 nan 8.210 nan 0.000 0.413 53 A N 0.638 123.596 122.820 0.229 0.000 1.933 53 A HA -0.266 4.054 4.320 0.001 0.000 0.218 53 A C 2.244 180.011 177.584 0.305 0.000 1.175 53 A CA 1.485 53.685 52.037 0.273 0.000 0.628 53 A CB -1.030 18.162 19.000 0.320 0.000 0.814 53 A HN 0.482 nan 8.150 nan 0.000 0.444 54 F N 2.270 122.312 119.950 0.153 0.000 2.091 54 F HA -0.271 4.256 4.527 -0.001 0.000 0.299 54 F C 2.674 178.542 175.800 0.113 0.000 1.103 54 F CA 2.746 60.819 58.000 0.121 0.000 1.228 54 F CB -0.894 38.148 39.000 0.071 0.000 0.984 54 F HN 0.342 nan 8.300 nan 0.000 0.477 55 T N -1.572 112.909 114.554 -0.123 0.000 2.788 55 T HA -0.206 4.145 4.350 0.001 0.000 0.268 55 T C 1.900 176.468 174.700 -0.219 0.000 1.044 55 T CA 1.565 63.501 62.100 -0.273 0.000 1.139 55 T CB -0.425 68.416 68.868 -0.044 0.000 0.867 55 T HN 0.268 nan 8.240 nan 0.000 0.454 56 M N -0.255 119.275 119.600 -0.116 0.000 2.236 56 M HA 0.172 4.652 4.480 0.001 0.000 0.266 56 M C 2.118 178.261 176.300 -0.261 0.000 1.070 56 M CA 0.971 56.158 55.300 -0.188 0.000 1.137 56 M CB -1.251 31.230 32.600 -0.197 0.000 1.378 56 M HN 0.284 nan 8.290 nan 0.000 0.426 57 Y N 0.725 120.906 120.300 -0.199 0.000 2.165 57 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 57 Y C 2.428 178.200 175.900 -0.212 0.000 1.155 57 Y CA 1.495 59.486 58.100 -0.182 0.000 1.164 57 Y CB -0.493 37.910 38.460 -0.094 0.000 0.978 57 Y HN 0.126 nan 8.280 nan 0.000 0.513 58 L N -0.236 120.876 121.223 -0.184 0.000 2.093 58 L HA -0.178 4.163 4.340 0.001 0.000 0.208 58 L C 2.548 179.335 176.870 -0.139 0.000 1.085 58 L CA 2.092 56.806 54.840 -0.211 0.000 0.755 58 L CB -0.984 40.810 42.059 -0.443 0.000 0.904 58 L HN 0.263 nan 8.230 nan 0.000 0.435 59 S N -1.049 114.555 115.700 -0.161 0.000 2.399 59 S HA -0.232 4.238 4.470 0.001 0.000 0.231 59 S C 1.936 176.496 174.600 -0.066 0.000 1.022 59 S CA 1.504 59.656 58.200 -0.080 0.000 0.983 59 S CB -0.562 62.593 63.200 -0.075 0.000 0.803 59 S HN 0.548 nan 8.310 nan 0.000 0.480 60 M N 0.230 119.731 119.600 -0.165 0.000 2.156 60 M HA 0.075 4.556 4.480 0.001 0.000 0.264 60 M C 2.269 178.564 176.300 -0.009 0.000 1.067 60 M CA 1.090 56.309 55.300 -0.134 0.000 1.131 60 M CB -0.596 31.726 32.600 -0.464 0.000 1.368 60 M HN 0.395 nan 8.290 nan 0.000 0.416 61 L N 1.167 122.376 121.223 -0.024 0.000 2.013 61 L HA -0.179 4.162 4.340 0.001 0.000 0.212 61 L C 1.954 178.862 176.870 0.063 0.000 1.073 61 L CA 1.936 56.809 54.840 0.055 0.000 0.753 61 L CB -0.568 41.530 42.059 0.064 0.000 0.890 61 L HN 0.277 nan 8.230 nan 0.000 0.432 62 L N -1.005 120.242 121.223 0.039 0.000 2.552 62 L HA 0.171 4.512 4.340 0.001 0.000 0.227 62 L C 1.664 178.583 176.870 0.082 0.000 1.146 62 L CA 0.628 55.496 54.840 0.045 0.000 0.858 62 L CB -0.709 41.366 42.059 0.028 0.000 0.969 62 L HN 0.624 nan 8.230 nan 0.000 0.451 63 G N -0.885 107.980 108.800 0.107 0.000 2.176 63 G HA2 -0.400 3.560 3.960 0.001 0.000 0.232 63 G HA3 -0.400 3.560 3.960 0.001 0.000 0.232 63 G C 0.648 175.617 174.900 0.114 0.000 0.986 63 G CA 0.407 45.577 45.100 0.116 0.000 0.643 63 G HN 0.340 nan 8.290 nan 0.000 0.522 64 Y N 1.384 121.694 120.300 0.017 0.000 2.200 64 Y HA 0.234 4.785 4.550 0.003 0.000 0.290 64 Y C 2.365 178.283 175.900 0.029 0.000 1.137 64 Y CA 2.398 60.527 58.100 0.048 0.000 1.163 64 Y CB -0.183 38.295 38.460 0.030 0.000 0.988 64 Y HN 0.255 nan 8.280 nan 0.000 0.518 65 G N 0.293 108.991 108.800 -0.169 0.000 3.379 65 G HA2 0.262 4.223 3.960 0.001 0.000 0.253 65 G HA3 0.262 4.223 3.960 0.001 0.000 0.253 65 G C -0.802 173.695 174.900 -0.672 0.000 1.262 65 G CA -0.122 44.482 45.100 -0.828 0.000 0.959 65 G HN 0.200 nan 8.290 nan 0.000 0.524 66 L N 0.142 121.236 121.223 -0.214 0.000 2.362 66 L HA 0.825 5.165 4.340 0.001 0.000 0.275 66 L C -0.482 176.407 176.870 0.033 0.000 0.998 66 L CA -0.386 54.338 54.840 -0.193 0.000 0.820 66 L CB 2.527 44.414 42.059 -0.286 0.000 1.270 66 L HN -0.058 nan 8.230 nan 0.000 0.415 67 T N 4.686 119.285 114.554 0.075 0.000 2.883 67 T HA 0.613 4.963 4.350 0.001 0.000 0.296 67 T C -0.917 173.778 174.700 -0.008 0.000 1.117 67 T CA -0.750 61.392 62.100 0.069 0.000 1.006 67 T CB 0.972 69.917 68.868 0.129 0.000 1.191 67 T HN 0.518 nan 8.240 nan 0.000 0.508 68 M N 3.497 123.085 119.600 -0.020 0.000 2.157 68 M HA 0.446 4.926 4.480 0.001 0.000 0.354 68 M C -0.811 175.487 176.300 -0.004 0.000 1.170 68 M CA -0.644 54.637 55.300 -0.033 0.000 1.060 68 M CB 0.903 33.475 32.600 -0.046 0.000 1.615 68 M HN 0.286 nan 8.290 nan 0.000 0.460 69 V N 6.476 126.402 119.914 0.020 0.000 2.409 69 V HA 0.412 4.533 4.120 0.001 0.000 0.291 69 V C -2.133 173.990 176.094 0.047 0.000 1.020 69 V CA -1.556 60.801 62.300 0.096 0.000 0.848 69 V CB 1.858 33.828 31.823 0.245 0.000 0.990 69 V HN 0.614 nan 8.190 nan 0.000 0.430 70 P HA 0.415 nan 4.420 nan 0.000 0.282 70 P C -1.120 176.265 177.300 0.141 0.000 1.274 70 P CA 0.099 63.199 63.100 0.000 0.000 0.770 70 P CB 0.429 32.139 31.700 0.016 0.000 0.867 71 F N -1.478 118.479 119.950 0.013 0.000 2.719 71 F HA 0.624 5.152 4.527 0.001 0.000 0.309 71 F C 0.630 176.422 175.800 -0.013 0.000 1.138 71 F CA -0.748 57.276 58.000 0.041 0.000 0.943 71 F CB 0.254 39.323 39.000 0.115 0.000 1.304 71 F HN 0.472 nan 8.300 nan 0.000 0.445 72 G N 0.517 109.414 108.800 0.161 0.000 2.361 72 G HA2 0.179 4.140 3.960 0.001 0.000 0.294 72 G HA3 0.179 4.140 3.960 0.001 0.000 0.294 72 G C 1.198 176.034 174.900 -0.107 0.000 1.004 72 G CA 0.992 46.044 45.100 -0.079 0.000 0.870 72 G HN 2.709 nan 8.290 nan 0.000 0.510 73 G N -1.285 107.477 108.800 -0.064 0.000 2.321 73 G HA2 -0.174 3.787 3.960 0.001 0.000 0.287 73 G HA3 -0.174 3.787 3.960 0.001 0.000 0.287 73 G C 0.227 175.062 174.900 -0.109 0.000 1.018 73 G CA 1.350 46.408 45.100 -0.070 0.000 0.855 73 G HN 1.205 nan 8.290 nan 0.000 0.507 74 E N -1.054 119.040 120.200 -0.177 0.000 2.393 74 E HA 0.470 4.821 4.350 0.001 0.000 0.265 74 E C -0.655 175.807 176.600 -0.229 0.000 0.941 74 E CA -1.049 55.233 56.400 -0.197 0.000 0.801 74 E CB 0.939 30.500 29.700 -0.231 0.000 1.313 74 E HN 0.102 nan 8.360 nan 0.000 0.435 75 Q N 1.756 121.444 119.800 -0.186 0.000 2.456 75 Q HA 0.282 4.623 4.340 0.001 0.000 0.234 75 Q C -0.894 174.984 176.000 -0.203 0.000 1.061 75 Q CA -0.248 55.456 55.803 -0.164 0.000 0.896 75 Q CB 0.553 29.231 28.738 -0.100 0.000 1.233 75 Q HN 0.329 nan 8.270 nan 0.000 0.506 76 N N 4.593 123.122 118.700 -0.285 0.000 2.414 76 N HA 0.246 4.987 4.740 0.001 0.000 0.256 76 N C -2.445 173.001 175.510 -0.107 0.000 1.029 76 N CA -1.390 51.498 53.050 -0.270 0.000 0.948 76 N CB 1.305 39.446 38.487 -0.577 0.000 1.102 76 N HN 0.200 nan 8.380 nan 0.000 0.496 77 P HA 0.149 nan 4.420 nan 0.000 0.266 77 P C -0.504 176.725 177.300 -0.119 0.000 1.215 77 P CA 0.094 63.114 63.100 -0.134 0.000 0.763 77 P CB 0.717 32.326 31.700 -0.151 0.000 0.806 78 I N 4.894 125.396 120.570 -0.114 0.000 2.410 78 I HA 0.183 4.353 4.170 0.001 0.000 0.286 78 I C -0.002 176.062 176.117 -0.089 0.000 1.009 78 I CA -1.142 60.152 61.300 -0.010 0.000 1.111 78 I CB 1.055 39.131 38.000 0.126 0.000 1.262 78 I HN 0.268 nan 8.210 nan 0.000 0.443 79 Y N 6.168 126.499 120.300 0.052 0.000 2.620 79 Y HA 0.017 4.567 4.550 0.000 0.000 0.352 79 Y C 1.378 177.246 175.900 -0.054 0.000 1.140 79 Y CA -0.173 57.868 58.100 -0.099 0.000 1.529 79 Y CB 0.197 38.545 38.460 -0.186 0.000 1.321 79 Y HN 0.630 nan 8.280 nan 0.000 0.501 80 W N 0.743 122.115 121.300 0.119 0.000 2.519 80 W HA 0.018 4.678 4.660 -0.000 0.000 0.266 80 W C 1.146 177.728 176.519 0.106 0.000 1.253 80 W CA 0.854 58.303 57.345 0.173 0.000 1.274 80 W CB -0.821 28.666 29.460 0.046 0.000 1.114 80 W HN 0.527 nan 8.180 nan 0.000 0.596 81 A N 2.149 124.503 122.820 -0.776 0.000 2.070 81 A HA -0.169 4.151 4.320 0.001 0.000 0.220 81 A C 2.163 179.436 177.584 -0.519 0.000 1.159 81 A CA 1.347 52.929 52.037 -0.757 0.000 0.656 81 A CB -0.741 17.719 19.000 -0.900 0.000 0.800 81 A HN 0.360 nan 8.150 nan 0.000 0.453 82 R N -1.545 118.535 120.500 -0.700 0.000 2.127 82 R HA -0.187 4.153 4.340 0.001 0.000 0.238 82 R C 1.703 177.144 176.300 -1.430 0.000 1.134 82 R CA 1.806 57.124 56.100 -1.304 0.000 0.975 82 R CB -0.542 28.632 30.300 -1.878 0.000 0.865 82 R HN 0.728 nan 8.270 nan 0.000 0.447 83 Y N 0.446 120.410 120.300 -0.560 0.000 2.314 83 Y HA -0.005 4.545 4.550 0.001 0.000 0.293 83 Y C 2.599 178.456 175.900 -0.073 0.000 1.129 83 Y CA 0.705 58.670 58.100 -0.226 0.000 1.201 83 Y CB -0.370 38.080 38.460 -0.017 0.000 0.999 83 Y HN 0.074 nan 8.280 nan 0.000 0.541 84 A N 0.130 123.031 122.820 0.135 0.000 1.933 84 A HA -0.229 4.091 4.320 0.001 0.000 0.218 84 A C 2.022 179.733 177.584 0.212 0.000 1.175 84 A CA 1.913 54.078 52.037 0.213 0.000 0.628 84 A CB -0.738 18.451 19.000 0.315 0.000 0.814 84 A HN 0.448 nan 8.150 nan 0.000 0.444 85 D N -0.839 119.565 120.400 0.007 0.000 2.088 85 D HA -0.202 4.439 4.640 0.001 0.000 0.191 85 D C 1.740 178.158 176.300 0.198 0.000 0.992 85 D CA 1.482 55.516 54.000 0.056 0.000 0.831 85 D CB -0.372 40.324 40.800 -0.173 0.000 0.973 85 D HN 0.539 nan 8.370 nan 0.000 0.447 86 W N 0.731 122.002 121.300 -0.048 0.000 2.374 86 W HA -0.042 4.619 4.660 0.001 0.000 0.288 86 W C 2.331 178.788 176.519 -0.104 0.000 1.218 86 W CA -0.003 57.264 57.345 -0.130 0.000 1.245 86 W CB -1.464 27.845 29.460 -0.252 0.000 1.126 86 W HN 0.133 nan 8.180 nan 0.000 0.545 87 L N -0.548 120.734 121.223 0.099 0.000 2.129 87 L HA -0.204 4.137 4.340 0.001 0.000 0.212 87 L C 1.938 178.628 176.870 -0.300 0.000 1.087 87 L CA 2.061 56.805 54.840 -0.161 0.000 0.757 87 L CB -0.798 41.053 42.059 -0.347 0.000 0.896 87 L HN -0.181 nan 8.230 nan 0.000 0.434 88 F N -1.563 118.455 119.950 0.114 0.000 2.437 88 F HA 0.061 4.589 4.527 0.002 0.000 0.288 88 F C 2.474 178.338 175.800 0.107 0.000 1.085 88 F CA 0.967 59.027 58.000 0.101 0.000 1.430 88 F CB -1.077 37.978 39.000 0.093 0.000 1.120 88 F HN 0.113 nan 8.300 nan 0.000 0.556 89 T N -2.920 111.811 114.554 0.295 0.000 2.942 89 T HA -0.112 4.239 4.350 0.001 0.000 0.265 89 T C 1.971 176.764 174.700 0.155 0.000 1.062 89 T CA 1.519 63.752 62.100 0.222 0.000 1.139 89 T CB -1.047 67.956 68.868 0.226 0.000 0.883 89 T HN 0.312 nan 8.240 nan 0.000 0.468 90 T N 0.270 114.870 114.554 0.077 0.000 2.857 90 T HA 0.074 4.424 4.350 0.001 0.000 0.266 90 T C -0.424 174.408 174.700 0.220 0.000 1.048 90 T CA 0.515 62.639 62.100 0.040 0.000 1.139 90 T CB -1.470 67.217 68.868 -0.301 0.000 0.874 90 T HN 0.324 nan 8.240 nan 0.000 0.455 91 P HA 0.076 nan 4.420 nan 0.000 0.218 91 P C 1.722 179.121 177.300 0.166 0.000 1.149 91 P CA 0.689 63.889 63.100 0.167 0.000 0.817 91 P CB -0.274 31.498 31.700 0.120 0.000 0.785 92 L N -1.239 120.086 121.223 0.170 0.000 2.083 92 L HA -0.147 4.194 4.340 0.001 0.000 0.209 92 L C 2.691 179.653 176.870 0.153 0.000 1.083 92 L CA 1.190 56.119 54.840 0.149 0.000 0.752 92 L CB -0.914 41.238 42.059 0.154 0.000 0.899 92 L HN -0.085 nan 8.230 nan 0.000 0.433 93 L N -0.697 120.649 121.223 0.204 0.000 2.046 93 L HA -0.231 4.110 4.340 0.001 0.000 0.208 93 L C 2.433 179.408 176.870 0.174 0.000 1.077 93 L CA 1.144 56.117 54.840 0.223 0.000 0.747 93 L CB -0.344 41.936 42.059 0.369 0.000 0.896 93 L HN 0.259 nan 8.230 nan 0.000 0.432 94 L N -0.867 120.471 121.223 0.192 0.000 2.141 94 L HA -0.225 4.116 4.340 0.001 0.000 0.209 94 L C 2.471 179.400 176.870 0.098 0.000 1.094 94 L CA 0.846 55.752 54.840 0.111 0.000 0.763 94 L CB -0.351 41.786 42.059 0.132 0.000 0.908 94 L HN 0.327 nan 8.230 nan 0.000 0.437 95 L N -0.331 120.952 121.223 0.100 0.000 2.093 95 L HA -0.221 4.119 4.340 0.001 0.000 0.208 95 L C 2.177 179.087 176.870 0.066 0.000 1.085 95 L CA 1.372 56.253 54.840 0.067 0.000 0.755 95 L CB -0.332 41.761 42.059 0.057 0.000 0.904 95 L HN 0.312 nan 8.230 nan 0.000 0.435 96 D N -0.007 120.454 120.400 0.103 0.000 2.104 96 D HA -0.199 4.442 4.640 0.001 0.000 0.194 96 D C 2.323 178.723 176.300 0.166 0.000 0.994 96 D CA 1.257 55.363 54.000 0.177 0.000 0.830 96 D CB -0.085 40.794 40.800 0.133 0.000 0.959 96 D HN 0.287 nan 8.370 nan 0.000 0.452 97 L N 0.322 121.599 121.223 0.090 0.000 2.056 97 L HA -0.103 4.237 4.340 0.001 0.000 0.207 97 L C 2.571 179.390 176.870 -0.086 0.000 1.078 97 L CA 1.108 55.986 54.840 0.065 0.000 0.749 97 L CB -0.462 41.679 42.059 0.136 0.000 0.901 97 L HN -0.044 nan 8.230 nan 0.000 0.433 98 A N 0.043 122.844 122.820 -0.032 0.000 1.933 98 A HA -0.140 4.180 4.320 0.001 0.000 0.218 98 A C 2.281 179.797 177.584 -0.114 0.000 1.175 98 A CA 1.379 53.368 52.037 -0.080 0.000 0.628 98 A CB -0.586 18.437 19.000 0.039 0.000 0.814 98 A HN 0.360 nan 8.150 nan 0.000 0.444 99 L N -1.360 119.841 121.223 -0.037 0.000 2.109 99 L HA -0.103 4.237 4.340 0.001 0.000 0.207 99 L C 2.470 179.373 176.870 0.055 0.000 1.086 99 L CA 0.576 55.388 54.840 -0.047 0.000 0.760 99 L CB -0.415 41.537 42.059 -0.179 0.000 0.910 99 L HN 0.370 nan 8.230 nan 0.000 0.437 100 L N 0.220 121.540 121.223 0.162 0.000 2.013 100 L HA -0.198 4.142 4.340 0.001 0.000 0.212 100 L C 2.285 179.057 176.870 -0.164 0.000 1.073 100 L CA 2.115 56.993 54.840 0.063 0.000 0.753 100 L CB -0.428 41.596 42.059 -0.059 0.000 0.890 100 L HN 0.242 nan 8.230 nan 0.000 0.432 101 V N -3.923 115.750 119.914 -0.401 0.000 3.649 101 V HA 0.226 4.346 4.120 0.001 0.000 0.275 101 V C 0.815 176.705 176.094 -0.341 0.000 1.281 101 V CA 0.619 62.591 62.300 -0.547 0.000 1.143 101 V CB -0.553 30.556 31.823 -1.190 0.000 0.892 101 V HN 0.580 nan 8.190 nan 0.000 0.441 102 D N 0.503 120.777 120.400 -0.210 0.000 2.746 102 D HA -0.166 4.475 4.640 0.001 0.000 0.236 102 D C 0.439 176.681 176.300 -0.097 0.000 1.129 102 D CA 0.826 54.753 54.000 -0.121 0.000 0.691 102 D CB -1.205 39.541 40.800 -0.091 0.000 1.077 102 D HN 1.205 nan 8.370 nan 0.000 0.432 103 A N 0.557 123.316 122.820 -0.102 0.000 2.507 103 A HA 0.267 4.587 4.320 0.001 0.000 0.235 103 A C 0.534 178.136 177.584 0.030 0.000 1.070 103 A CA 0.321 52.371 52.037 0.022 0.000 0.768 103 A CB 0.366 19.453 19.000 0.144 0.000 1.011 103 A HN 0.303 nan 8.150 nan 0.000 0.502 104 D N 0.801 121.233 120.400 0.054 0.000 2.423 104 D HA 0.112 4.752 4.640 0.001 0.000 0.238 104 D C 1.260 177.583 176.300 0.039 0.000 1.142 104 D CA 0.298 54.320 54.000 0.037 0.000 0.884 104 D CB 0.648 41.472 40.800 0.039 0.000 1.199 104 D HN 0.609 nan 8.370 nan 0.000 0.438 105 Q N 0.957 120.773 119.800 0.027 0.000 2.170 105 Q HA -0.090 4.251 4.340 0.001 0.000 0.203 105 Q C 2.040 178.062 176.000 0.037 0.000 0.976 105 Q CA 1.347 57.167 55.803 0.028 0.000 0.858 105 Q CB -0.053 28.696 28.738 0.018 0.000 0.907 105 Q HN 0.684 nan 8.270 nan 0.000 0.433 106 G N -0.043 108.780 108.800 0.037 0.000 2.422 106 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 106 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 106 G C 1.345 176.279 174.900 0.056 0.000 1.146 106 G CA 1.320 46.445 45.100 0.041 0.000 0.769 106 G HN 0.277 nan 8.290 nan 0.000 0.547 107 T N 1.296 115.885 114.554 0.059 0.000 2.857 107 T HA 0.002 4.353 4.350 0.001 0.000 0.266 107 T C 2.389 177.137 174.700 0.081 0.000 1.048 107 T CA 0.817 62.956 62.100 0.066 0.000 1.139 107 T CB -0.105 68.797 68.868 0.057 0.000 0.874 107 T HN 0.272 nan 8.240 nan 0.000 0.455 108 I N 0.782 121.399 120.570 0.078 0.000 2.286 108 I HA -0.109 4.061 4.170 0.001 0.000 0.248 108 I C 2.246 178.408 176.117 0.075 0.000 1.115 108 I CA 0.731 62.078 61.300 0.078 0.000 1.392 108 I CB -0.328 37.707 38.000 0.058 0.000 1.065 108 I HN 0.158 nan 8.210 nan 0.000 0.418 109 L N 1.168 122.430 121.223 0.064 0.000 2.109 109 L HA -0.038 4.303 4.340 0.001 0.000 0.207 109 L C 2.543 179.457 176.870 0.074 0.000 1.086 109 L CA 1.876 56.752 54.840 0.059 0.000 0.760 109 L CB -0.891 41.195 42.059 0.044 0.000 0.910 109 L HN 0.174 nan 8.230 nan 0.000 0.437 110 A N -0.483 122.395 122.820 0.095 0.000 1.908 110 A HA -0.187 4.133 4.320 0.001 0.000 0.218 110 A C 2.288 179.987 177.584 0.192 0.000 1.181 110 A CA 2.073 54.196 52.037 0.143 0.000 0.627 110 A CB -0.800 18.327 19.000 0.212 0.000 0.818 110 A HN 0.486 nan 8.150 nan 0.000 0.445 111 L N -0.762 120.559 121.223 0.163 0.000 2.005 111 L HA -0.143 4.197 4.340 0.001 0.000 0.207 111 L C 2.575 179.528 176.870 0.139 0.000 1.072 111 L CA 1.192 56.126 54.840 0.158 0.000 0.744 111 L CB -0.555 41.570 42.059 0.110 0.000 0.895 111 L HN 0.246 nan 8.230 nan 0.000 0.433 112 V N 0.165 120.145 119.914 0.110 0.000 2.332 112 V HA -0.250 3.870 4.120 0.001 0.000 0.248 112 V C 2.547 178.687 176.094 0.076 0.000 1.055 112 V CA 2.054 64.410 62.300 0.094 0.000 1.038 112 V CB -1.308 30.561 31.823 0.077 0.000 0.651 112 V HN 0.609 nan 8.190 nan 0.000 0.450 113 G N -0.602 108.238 108.800 0.068 0.000 2.402 113 G HA2 -0.146 3.814 3.960 0.001 0.000 0.216 113 G HA3 -0.146 3.814 3.960 0.001 0.000 0.216 113 G C 1.774 176.698 174.900 0.039 0.000 1.162 113 G CA 0.888 46.012 45.100 0.040 0.000 0.777 113 G HN 0.605 nan 8.290 nan 0.000 0.539 114 A N 0.714 123.578 122.820 0.072 0.000 1.940 114 A HA -0.120 4.201 4.320 0.001 0.000 0.219 114 A C 2.089 179.727 177.584 0.091 0.000 1.176 114 A CA 2.076 54.161 52.037 0.081 0.000 0.631 114 A CB -0.501 18.632 19.000 0.222 0.000 0.814 114 A HN 0.383 nan 8.150 nan 0.000 0.446 115 D N -0.505 119.963 120.400 0.112 0.000 2.117 115 D HA -0.096 4.545 4.640 0.001 0.000 0.198 115 D C 2.076 178.406 176.300 0.050 0.000 0.982 115 D CA 1.447 55.511 54.000 0.107 0.000 0.828 115 D CB -0.261 40.624 40.800 0.142 0.000 0.967 115 D HN 0.379 nan 8.370 nan 0.000 0.464 116 G N 0.989 109.808 108.800 0.031 0.000 2.422 116 G HA2 -0.191 3.770 3.960 0.001 0.000 0.218 116 G HA3 -0.191 3.770 3.960 0.001 0.000 0.218 116 G C 1.928 176.826 174.900 -0.003 0.000 1.146 116 G CA 0.336 45.434 45.100 -0.004 0.000 0.769 116 G HN 0.316 nan 8.290 nan 0.000 0.547 117 I N 0.201 120.775 120.570 0.007 0.000 2.252 117 I HA -0.170 4.000 4.170 0.001 0.000 0.245 117 I C 2.764 178.887 176.117 0.010 0.000 1.102 117 I CA 1.168 62.471 61.300 0.005 0.000 1.385 117 I CB -0.210 37.790 38.000 -0.000 0.000 1.064 117 I HN 0.217 nan 8.210 nan 0.000 0.414 118 M N 0.769 120.378 119.600 0.014 0.000 2.073 118 M HA -0.259 4.222 4.480 0.001 0.000 0.258 118 M C 2.217 178.524 176.300 0.012 0.000 1.070 118 M CA 2.097 57.396 55.300 -0.001 0.000 1.103 118 M CB 0.016 32.620 32.600 0.008 0.000 1.321 118 M HN 0.097 nan 8.290 nan 0.000 0.405 119 I N 0.000 120.595 120.570 0.040 0.000 2.286 119 I HA -0.093 4.078 4.170 0.001 0.000 0.245 119 I C 2.685 178.861 176.117 0.097 0.000 1.104 119 I CA 1.527 62.906 61.300 0.132 0.000 1.397 119 I CB -2.374 35.706 38.000 0.134 0.000 1.072 119 I HN 0.417 nan 8.210 nan 0.000 0.417 120 G N 1.037 109.843 108.800 0.009 0.000 2.422 120 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 120 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 120 G C 1.689 176.512 174.900 -0.129 0.000 1.146 120 G CA 1.611 46.673 45.100 -0.062 0.000 0.769 120 G HN 0.486 nan 8.290 nan 0.000 0.547 121 T N -1.267 113.246 114.554 -0.068 0.000 2.904 121 T HA 0.106 4.457 4.350 0.001 0.000 0.267 121 T C 2.443 177.093 174.700 -0.084 0.000 1.059 121 T CA 1.373 63.438 62.100 -0.059 0.000 1.137 121 T CB -0.425 68.548 68.868 0.174 0.000 0.879 121 T HN 0.214 nan 8.240 nan 0.000 0.467 122 G N 1.660 110.429 108.800 -0.051 0.000 2.422 122 G HA2 -0.104 3.857 3.960 0.001 0.000 0.218 122 G HA3 -0.104 3.857 3.960 0.001 0.000 0.218 122 G C 1.433 176.219 174.900 -0.191 0.000 1.146 122 G CA 0.960 46.038 45.100 -0.037 0.000 0.769 122 G HN 0.472 nan 8.290 nan 0.000 0.547 123 L N 0.818 121.784 121.223 -0.429 0.000 2.017 123 L HA 0.018 4.358 4.340 0.001 0.000 0.208 123 L C 2.892 179.482 176.870 -0.467 0.000 1.073 123 L CA 1.437 55.816 54.840 -0.768 0.000 0.745 123 L CB -0.605 41.172 42.059 -0.471 0.000 0.894 123 L HN 0.072 nan 8.230 nan 0.000 0.432 124 V N 0.321 119.961 119.914 -0.457 0.000 2.332 124 V HA -0.237 3.883 4.120 0.001 0.000 0.248 124 V C 2.639 178.440 176.094 -0.488 0.000 1.055 124 V CA 1.854 63.793 62.300 -0.603 0.000 1.038 124 V CB -1.654 29.516 31.823 -1.089 0.000 0.651 124 V HN 0.650 nan 8.190 nan 0.000 0.450 125 G N -0.476 108.143 108.800 -0.302 0.000 2.442 125 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 125 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 125 G C 1.735 176.747 174.900 0.185 0.000 1.141 125 G CA 1.022 46.175 45.100 0.089 0.000 0.763 125 G HN 0.626 nan 8.290 nan 0.000 0.554 126 A N 0.220 123.146 122.820 0.177 0.000 1.972 126 A HA 0.190 4.511 4.320 0.001 0.000 0.219 126 A C 2.217 179.807 177.584 0.010 0.000 1.169 126 A CA 1.011 53.141 52.037 0.154 0.000 0.635 126 A CB -0.206 18.846 19.000 0.087 0.000 0.810 126 A HN 0.374 nan 8.150 nan 0.000 0.446 127 L N -0.545 120.638 121.223 -0.067 0.000 2.640 127 L HA 0.084 4.424 4.340 0.001 0.000 0.230 127 L C 0.239 177.088 176.870 -0.035 0.000 1.123 127 L CA -0.220 54.590 54.840 -0.051 0.000 0.900 127 L CB -0.139 41.850 42.059 -0.117 0.000 1.146 127 L HN 0.079 nan 8.230 nan 0.000 0.484 128 T N 0.837 115.363 114.554 -0.047 0.000 2.888 128 T HA 0.045 4.395 4.350 0.001 0.000 0.301 128 T C 1.196 175.925 174.700 0.048 0.000 1.001 128 T CA 0.179 62.292 62.100 0.022 0.000 1.147 128 T CB 1.028 69.959 68.868 0.104 0.000 0.931 128 T HN 0.211 nan 8.240 nan 0.000 0.541 129 K N 1.682 122.144 120.400 0.103 0.000 2.400 129 K HA 0.123 4.444 4.320 0.001 0.000 0.194 129 K C 0.270 176.961 176.600 0.152 0.000 1.033 129 K CA 0.186 56.568 56.287 0.158 0.000 1.021 129 K CB 0.495 33.072 32.500 0.128 0.000 0.808 129 K HN 0.312 nan 8.250 nan 0.000 0.505 130 V N 2.806 122.771 119.914 0.085 0.000 2.372 130 V HA -0.037 4.084 4.120 0.001 0.000 0.261 130 V C 0.819 176.917 176.094 0.006 0.000 1.055 130 V CA -0.241 62.042 62.300 -0.029 0.000 0.930 130 V CB 0.035 31.662 31.823 -0.327 0.000 1.031 130 V HN 0.205 nan 8.190 nan 0.000 0.479 131 Y N 4.666 124.953 120.300 -0.022 0.000 2.069 131 Y HA -0.315 4.236 4.550 0.001 0.000 0.278 131 Y C 2.539 178.505 175.900 0.110 0.000 1.175 131 Y CA 2.504 60.613 58.100 0.015 0.000 1.134 131 Y CB -0.096 38.459 38.460 0.160 0.000 0.965 131 Y HN 0.606 nan 8.280 nan 0.000 0.498 132 S N -0.631 115.141 115.700 0.120 0.000 2.400 132 S HA -0.213 4.258 4.470 0.001 0.000 0.232 132 S C 1.678 176.456 174.600 0.297 0.000 1.025 132 S CA 1.351 59.664 58.200 0.187 0.000 0.993 132 S CB -0.652 62.639 63.200 0.152 0.000 0.808 132 S HN 0.513 nan 8.310 nan 0.000 0.478 133 Y N 1.916 122.271 120.300 0.092 0.000 2.421 133 Y HA 0.075 4.625 4.550 0.001 0.000 0.292 133 Y C 2.226 178.192 175.900 0.110 0.000 1.136 133 Y CA -0.130 58.016 58.100 0.077 0.000 1.255 133 Y CB -0.782 37.757 38.460 0.131 0.000 0.991 133 Y HN 0.223 nan 8.280 nan 0.000 0.552 134 R N -0.760 119.810 120.500 0.117 0.000 2.117 134 R HA -0.206 4.135 4.340 0.001 0.000 0.243 134 R C 1.712 178.027 176.300 0.024 0.000 1.143 134 R CA 1.954 58.034 56.100 -0.034 0.000 0.968 134 R CB -0.639 29.312 30.300 -0.582 0.000 0.863 134 R HN 0.280 nan 8.270 nan 0.000 0.444 135 F N -0.675 119.377 119.950 0.170 0.000 2.664 135 F HA -0.007 4.520 4.527 0.001 0.000 0.296 135 F C 2.169 178.088 175.800 0.198 0.000 1.125 135 F CA 0.194 58.309 58.000 0.192 0.000 1.444 135 F CB -0.232 38.770 39.000 0.003 0.000 1.114 135 F HN -0.238 nan 8.300 nan 0.000 0.576 136 V N -0.887 119.149 119.914 0.203 0.000 2.343 136 V HA -0.299 3.822 4.120 0.001 0.000 0.247 136 V C 1.984 178.000 176.094 -0.130 0.000 1.051 136 V CA 1.721 63.989 62.300 -0.053 0.000 1.036 136 V CB -0.830 30.797 31.823 -0.327 0.000 0.654 136 V HN 0.426 nan 8.190 nan 0.000 0.451 137 W N -1.256 120.088 121.300 0.074 0.000 2.388 137 W HA -0.163 4.498 4.660 0.002 0.000 0.294 137 W C 2.448 178.935 176.519 -0.054 0.000 1.212 137 W CA 0.916 58.257 57.345 -0.008 0.000 1.271 137 W CB -0.555 28.892 29.460 -0.022 0.000 1.126 137 W HN 0.333 nan 8.180 nan 0.000 0.535 138 W N 1.252 122.537 121.300 -0.025 0.000 2.321 138 W HA -0.295 4.365 4.660 0.001 0.000 0.306 138 W C 2.361 178.835 176.519 -0.075 0.000 1.217 138 W CA 3.097 60.310 57.345 -0.219 0.000 1.257 138 W CB -0.559 28.793 29.460 -0.180 0.000 1.145 138 W HN -0.133 nan 8.180 nan 0.000 0.509 139 A N -0.058 122.868 122.820 0.176 0.000 1.929 139 A HA -0.123 4.197 4.320 0.001 0.000 0.216 139 A C 1.933 179.415 177.584 -0.171 0.000 1.176 139 A CA 1.739 53.755 52.037 -0.035 0.000 0.628 139 A CB -0.876 18.225 19.000 0.168 0.000 0.816 139 A HN 0.390 nan 8.150 nan 0.000 0.444 140 I N -0.834 119.674 120.570 -0.104 0.000 2.315 140 I HA -0.186 3.984 4.170 0.001 0.000 0.248 140 I C 2.806 178.861 176.117 -0.104 0.000 1.117 140 I CA 1.358 62.604 61.300 -0.090 0.000 1.404 140 I CB -0.163 37.806 38.000 -0.051 0.000 1.071 140 I HN 0.383 nan 8.210 nan 0.000 0.419 141 S N 0.087 115.706 115.700 -0.134 0.000 2.356 141 S HA -0.212 4.259 4.470 0.001 0.000 0.223 141 S C 2.131 176.582 174.600 -0.248 0.000 1.032 141 S CA 2.323 60.421 58.200 -0.171 0.000 1.005 141 S CB -0.363 62.705 63.200 -0.221 0.000 0.867 141 S HN 0.421 nan 8.310 nan 0.000 0.449 142 T N 1.976 116.257 114.554 -0.455 0.000 2.720 142 T HA -0.019 4.332 4.350 0.001 0.000 0.268 142 T C 2.026 176.599 174.700 -0.212 0.000 1.037 142 T CA 1.354 63.184 62.100 -0.450 0.000 1.144 142 T CB -0.688 67.657 68.868 -0.872 0.000 0.864 142 T HN 0.545 nan 8.240 nan 0.000 0.444 143 A N 1.238 123.958 122.820 -0.168 0.000 1.972 143 A HA 0.161 4.482 4.320 0.001 0.000 0.219 143 A C 2.608 180.191 177.584 -0.001 0.000 1.169 143 A CA 1.766 53.761 52.037 -0.070 0.000 0.635 143 A CB -0.952 18.006 19.000 -0.070 0.000 0.810 143 A HN 0.511 nan 8.150 nan 0.000 0.446 144 A N -0.671 122.141 122.820 -0.013 0.000 1.898 144 A HA -0.107 4.214 4.320 0.001 0.000 0.216 144 A C 2.255 179.913 177.584 0.124 0.000 1.181 144 A CA 1.759 53.829 52.037 0.055 0.000 0.620 144 A CB -0.519 18.492 19.000 0.018 0.000 0.819 144 A HN 0.589 nan 8.150 nan 0.000 0.442 145 M N -0.443 119.194 119.600 0.061 0.000 2.086 145 M HA -0.120 4.361 4.480 0.001 0.000 0.261 145 M C 1.907 178.279 176.300 0.121 0.000 1.067 145 M CA 1.679 57.042 55.300 0.105 0.000 1.116 145 M CB -0.303 32.331 32.600 0.057 0.000 1.348 145 M HN 0.424 nan 8.290 nan 0.000 0.407 146 L N -1.000 120.277 121.223 0.090 0.000 2.083 146 L HA -0.236 4.104 4.340 0.001 0.000 0.209 146 L C 2.506 179.469 176.870 0.155 0.000 1.083 146 L CA 1.292 56.199 54.840 0.112 0.000 0.752 146 L CB -1.022 41.077 42.059 0.067 0.000 0.899 146 L HN 0.359 nan 8.230 nan 0.000 0.433 147 Y N 0.902 121.235 120.300 0.054 0.000 2.128 147 Y HA -0.284 4.266 4.550 0.001 0.000 0.284 147 Y C 2.361 178.343 175.900 0.137 0.000 1.154 147 Y CA 1.628 59.775 58.100 0.078 0.000 1.149 147 Y CB -0.191 38.284 38.460 0.025 0.000 0.976 147 Y HN 0.011 nan 8.280 nan 0.000 0.505 148 I N -0.349 120.262 120.570 0.067 0.000 2.226 148 I HA -0.338 3.833 4.170 0.001 0.000 0.245 148 I C 2.275 178.341 176.117 -0.086 0.000 1.100 148 I CA 1.304 62.587 61.300 -0.029 0.000 1.374 148 I CB -0.378 37.674 38.000 0.086 0.000 1.057 148 I HN 0.256 nan 8.210 nan 0.000 0.413 149 L N -0.926 120.307 121.223 0.015 0.000 2.093 149 L HA -0.231 4.110 4.340 0.001 0.000 0.208 149 L C 2.651 179.631 176.870 0.183 0.000 1.085 149 L CA 1.220 56.090 54.840 0.051 0.000 0.755 149 L CB -0.818 41.330 42.059 0.149 0.000 0.904 149 L HN 0.245 nan 8.230 nan 0.000 0.435 150 Y N 0.801 121.146 120.300 0.074 0.000 2.114 150 Y HA -0.280 4.271 4.550 0.001 0.000 0.282 150 Y C 2.421 178.362 175.900 0.070 0.000 1.165 150 Y CA 1.860 60.053 58.100 0.155 0.000 1.148 150 Y CB -0.359 38.084 38.460 -0.028 0.000 0.972 150 Y HN -0.157 nan 8.280 nan 0.000 0.504 151 V N 0.462 120.238 119.914 -0.229 0.000 2.427 151 V HA -0.301 3.819 4.120 0.001 0.000 0.248 151 V C 2.390 178.144 176.094 -0.568 0.000 1.051 151 V CA 1.869 63.905 62.300 -0.440 0.000 1.048 151 V CB -0.719 30.828 31.823 -0.460 0.000 0.666 151 V HN 0.445 nan 8.190 nan 0.000 0.456 152 L N -1.738 119.264 121.223 -0.368 0.000 2.275 152 L HA -0.107 4.234 4.340 0.001 0.000 0.215 152 L C 2.148 178.852 176.870 -0.276 0.000 1.119 152 L CA 1.407 56.094 54.840 -0.255 0.000 0.790 152 L CB -0.429 41.482 42.059 -0.247 0.000 0.919 152 L HN 0.288 nan 8.230 nan 0.000 0.443 153 F N -1.911 117.839 119.950 -0.334 0.000 2.559 153 F HA 0.131 4.659 4.527 0.001 0.000 0.286 153 F C 1.319 176.600 175.800 -0.866 0.000 1.108 153 F CA 0.427 58.084 58.000 -0.571 0.000 1.436 153 F CB 0.276 38.820 39.000 -0.760 0.000 1.130 153 F HN -0.137 nan 8.300 nan 0.000 0.584 154 F N -1.702 118.016 119.950 -0.385 0.000 2.775 154 F HA 0.379 4.907 4.527 0.001 0.000 0.313 154 F C 1.719 177.280 175.800 -0.399 0.000 1.121 154 F CA -0.061 57.688 58.000 -0.419 0.000 1.206 154 F CB 0.158 38.748 39.000 -0.683 0.000 1.052 154 F HN -0.107 nan 8.300 nan 0.000 0.524 155 G N -0.648 107.922 108.800 -0.384 0.000 2.939 155 G HA2 0.163 4.123 3.960 0.001 0.000 0.216 155 G HA3 0.163 4.123 3.960 0.001 0.000 0.216 155 G C 0.259 174.950 174.900 -0.348 0.000 1.125 155 G CA 0.247 45.104 45.100 -0.406 0.000 0.766 155 G HN -0.000 nan 8.290 nan 0.000 0.541 163 M N 1.933 121.508 119.600 -0.042 0.000 2.250 163 M HA 0.346 4.827 4.480 0.001 0.000 0.325 163 M C 0.471 176.754 176.300 -0.029 0.000 1.084 163 M CA -0.022 55.248 55.300 -0.051 0.000 1.161 163 M CB -0.128 32.422 32.600 -0.084 0.000 1.481 163 M HN 0.216 nan 8.290 nan 0.000 0.449 164 R N 1.258 121.744 120.500 -0.023 0.000 2.679 164 R HA 0.197 4.538 4.340 0.001 0.000 0.268 164 R C -2.002 174.291 176.300 -0.012 0.000 1.044 164 R CA -1.328 54.765 56.100 -0.011 0.000 1.105 164 R CB -0.571 29.727 30.300 -0.003 0.000 0.989 164 R HN 0.436 nan 8.270 nan 0.000 0.447 165 P HA -0.247 nan 4.420 nan 0.000 0.217 165 P C 0.469 177.765 177.300 -0.007 0.000 1.151 165 P CA 1.651 64.748 63.100 -0.005 0.000 0.849 165 P CB 0.091 31.789 31.700 -0.003 0.000 0.787 166 E N -0.457 119.739 120.200 -0.007 0.000 2.110 166 E HA -0.114 4.237 4.350 0.001 0.000 0.193 166 E C 2.031 178.618 176.600 -0.021 0.000 0.988 166 E CA 0.985 57.379 56.400 -0.011 0.000 0.804 166 E CB -1.222 28.477 29.700 -0.003 0.000 0.745 166 E HN 0.055 nan 8.360 nan 0.000 0.458 167 V N 1.550 121.449 119.914 -0.025 0.000 2.307 167 V HA -0.268 3.853 4.120 0.001 0.000 0.245 167 V C 2.433 178.523 176.094 -0.007 0.000 1.045 167 V CA 1.877 64.153 62.300 -0.040 0.000 1.024 167 V CB -0.817 30.970 31.823 -0.060 0.000 0.651 167 V HN 0.436 nan 8.190 nan 0.000 0.449 168 A N -0.653 122.168 122.820 0.001 0.000 1.902 168 A HA -0.244 4.076 4.320 0.001 0.000 0.217 168 A C 2.561 180.182 177.584 0.061 0.000 1.181 168 A CA 2.273 54.340 52.037 0.050 0.000 0.623 168 A CB -0.808 18.207 19.000 0.025 0.000 0.818 168 A HN 0.494 nan 8.150 nan 0.000 0.443 169 S N -1.031 114.678 115.700 0.014 0.000 2.353 169 S HA -0.163 4.308 4.470 0.001 0.000 0.222 169 S C 2.084 176.663 174.600 -0.034 0.000 1.035 169 S CA 2.357 60.550 58.200 -0.011 0.000 1.025 169 S CB -0.640 62.550 63.200 -0.017 0.000 0.902 169 S HN 0.586 nan 8.310 nan 0.000 0.440 170 T N 1.282 115.816 114.554 -0.033 0.000 2.821 170 T HA 0.009 4.360 4.350 0.001 0.000 0.267 170 T C 1.348 176.005 174.700 -0.072 0.000 1.046 170 T CA 1.268 63.328 62.100 -0.067 0.000 1.139 170 T CB -0.456 68.358 68.868 -0.090 0.000 0.871 170 T HN 0.533 nan 8.240 nan 0.000 0.454 171 F N 2.057 121.913 119.950 -0.157 0.000 2.146 171 F HA 0.040 4.567 4.527 0.001 0.000 0.298 171 F C 2.104 177.808 175.800 -0.161 0.000 1.096 171 F CA 1.162 59.053 58.000 -0.182 0.000 1.275 171 F CB -0.207 38.665 39.000 -0.213 0.000 1.008 171 F HN -0.063 nan 8.300 nan 0.000 0.480 172 K N -0.023 120.178 120.400 -0.332 0.000 2.097 172 K HA -0.128 4.192 4.320 0.001 0.000 0.206 172 K C 2.007 178.383 176.600 -0.374 0.000 1.049 172 K CA 1.581 57.619 56.287 -0.414 0.000 0.933 172 K CB -0.365 32.045 32.500 -0.151 0.000 0.717 172 K HN 0.224 nan 8.250 nan 0.000 0.442 173 V N 1.693 121.455 119.914 -0.253 0.000 2.307 173 V HA -0.237 3.883 4.120 0.001 0.000 0.245 173 V C 2.206 178.155 176.094 -0.242 0.000 1.045 173 V CA 1.562 63.745 62.300 -0.195 0.000 1.024 173 V CB -0.408 31.340 31.823 -0.125 0.000 0.651 173 V HN 0.284 nan 8.190 nan 0.000 0.449 174 L N -0.173 120.880 121.223 -0.284 0.000 2.093 174 L HA -0.148 4.193 4.340 0.001 0.000 0.208 174 L C 2.740 179.385 176.870 -0.375 0.000 1.085 174 L CA 1.751 56.436 54.840 -0.258 0.000 0.755 174 L CB -0.643 41.298 42.059 -0.197 0.000 0.904 174 L HN 0.311 nan 8.230 nan 0.000 0.435 175 R N 0.579 120.685 120.500 -0.658 0.000 2.081 175 R HA -0.166 4.175 4.340 0.001 0.000 0.235 175 R C 2.011 177.993 176.300 -0.530 0.000 1.131 175 R CA 1.715 57.364 56.100 -0.753 0.000 0.960 175 R CB -0.095 29.459 30.300 -1.243 0.000 0.856 175 R HN 0.373 nan 8.270 nan 0.000 0.436 176 N N 0.181 118.652 118.700 -0.381 0.000 2.188 176 N HA -0.111 4.629 4.740 0.001 0.000 0.184 176 N C 1.774 177.210 175.510 -0.124 0.000 1.018 176 N CA 1.228 54.166 53.050 -0.186 0.000 0.858 176 N CB -0.208 38.212 38.487 -0.112 0.000 0.989 176 N HN 0.073 nan 8.380 nan 0.000 0.426 177 V N 1.062 120.895 119.914 -0.135 0.000 2.343 177 V HA -0.199 3.921 4.120 0.001 0.000 0.247 177 V C 2.174 178.245 176.094 -0.039 0.000 1.051 177 V CA 1.770 64.035 62.300 -0.058 0.000 1.036 177 V CB -0.904 30.894 31.823 -0.042 0.000 0.654 177 V HN 0.339 nan 8.190 nan 0.000 0.451 178 T N -0.081 114.373 114.554 -0.167 0.000 2.737 178 T HA -0.137 4.213 4.350 0.001 0.000 0.265 178 T C 1.966 176.517 174.700 -0.248 0.000 1.038 178 T CA 1.597 63.513 62.100 -0.307 0.000 1.144 178 T CB -0.187 68.323 68.868 -0.596 0.000 0.866 178 T HN 0.280 nan 8.240 nan 0.000 0.434 179 V N 1.332 121.124 119.914 -0.202 0.000 2.343 179 V HA -0.145 3.976 4.120 0.001 0.000 0.247 179 V C 2.665 178.817 176.094 0.098 0.000 1.051 179 V CA 1.345 63.627 62.300 -0.030 0.000 1.036 179 V CB -0.745 31.114 31.823 0.060 0.000 0.654 179 V HN 0.305 nan 8.190 nan 0.000 0.451 180 V N -0.307 119.657 119.914 0.083 0.000 2.358 180 V HA -0.221 3.899 4.120 0.001 0.000 0.246 180 V C 2.236 178.430 176.094 0.167 0.000 1.047 180 V CA 1.920 64.287 62.300 0.112 0.000 1.035 180 V CB -0.469 31.398 31.823 0.073 0.000 0.658 180 V HN 0.434 nan 8.190 nan 0.000 0.452 181 L N -2.059 119.299 121.223 0.225 0.000 2.095 181 L HA -0.098 4.243 4.340 0.001 0.000 0.204 181 L C 2.454 179.622 176.870 0.497 0.000 1.080 181 L CA 1.411 56.439 54.840 0.314 0.000 0.759 181 L CB -0.563 41.714 42.059 0.362 0.000 0.914 181 L HN 0.367 nan 8.230 nan 0.000 0.439 182 W N 0.382 121.788 121.300 0.178 0.000 2.363 182 W HA -0.108 4.553 4.660 0.001 0.000 0.296 182 W C 2.851 179.495 176.519 0.208 0.000 1.212 182 W CA 0.890 58.338 57.345 0.172 0.000 1.260 182 W CB -1.127 28.326 29.460 -0.013 0.000 1.131 182 W HN 0.022 nan 8.180 nan 0.000 0.530 183 S N 0.158 116.080 115.700 0.370 0.000 2.440 183 S HA -0.137 4.333 4.470 0.001 0.000 0.238 183 S C 1.997 176.740 174.600 0.239 0.000 1.010 183 S CA 1.279 59.633 58.200 0.256 0.000 0.972 183 S CB -0.645 62.670 63.200 0.192 0.000 0.774 183 S HN 0.257 nan 8.310 nan 0.000 0.501 184 A N 0.267 123.223 122.820 0.226 0.000 2.014 184 A HA 0.012 4.332 4.320 0.001 0.000 0.218 184 A C 1.731 179.398 177.584 0.139 0.000 1.163 184 A CA 0.835 52.947 52.037 0.126 0.000 0.652 184 A CB -0.737 18.270 19.000 0.012 0.000 0.808 184 A HN 0.498 nan 8.150 nan 0.000 0.449 185 Y N 0.784 121.166 120.300 0.136 0.000 2.128 185 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 185 Y C -0.015 176.089 175.900 0.339 0.000 1.154 185 Y CA 2.285 60.520 58.100 0.225 0.000 1.149 185 Y CB -1.357 37.096 38.460 -0.011 0.000 0.976 185 Y HN 0.340 nan 8.280 nan 0.000 0.505 186 P HA -0.128 nan 4.420 nan 0.000 0.218 186 P C 1.660 179.390 177.300 0.717 0.000 1.149 186 P CA 1.633 65.058 63.100 0.542 0.000 0.817 186 P CB -0.065 31.777 31.700 0.236 0.000 0.785 187 V N 0.187 120.368 119.914 0.445 0.000 2.358 187 V HA -0.172 3.948 4.120 0.001 0.000 0.246 187 V C 2.822 179.064 176.094 0.245 0.000 1.047 187 V CA 1.605 64.101 62.300 0.326 0.000 1.035 187 V CB -1.275 30.664 31.823 0.194 0.000 0.658 187 V HN -0.056 nan 8.190 nan 0.000 0.452 188 V N -1.153 118.854 119.914 0.155 0.000 2.343 188 V HA -0.293 3.827 4.120 0.001 0.000 0.247 188 V C 2.028 178.220 176.094 0.163 0.000 1.051 188 V CA 2.310 64.589 62.300 -0.035 0.000 1.036 188 V CB -0.828 30.697 31.823 -0.498 0.000 0.654 188 V HN 0.741 nan 8.190 nan 0.000 0.451 189 W N 0.222 121.689 121.300 0.280 0.000 2.355 189 W HA -0.225 4.435 4.660 0.000 0.000 0.309 189 W C 2.262 178.935 176.519 0.258 0.000 1.206 189 W CA 1.706 59.304 57.345 0.422 0.000 1.284 189 W CB -0.209 29.630 29.460 0.632 0.000 1.145 189 W HN 0.192 nan 8.180 nan 0.000 0.502 190 L N 1.456 123.061 121.223 0.638 0.000 2.042 190 L HA -0.187 4.154 4.340 0.001 0.000 0.210 190 L C 2.255 179.224 176.870 0.166 0.000 1.076 190 L CA 2.350 57.359 54.840 0.282 0.000 0.749 190 L CB -1.014 41.035 42.059 -0.017 0.000 0.893 190 L HN 0.334 nan 8.230 nan 0.000 0.432 191 I N -3.923 116.725 120.570 0.131 0.000 3.226 191 I HA 0.291 4.461 4.170 0.001 0.000 0.277 191 I C 1.294 177.446 176.117 0.059 0.000 1.243 191 I CA 0.381 61.725 61.300 0.073 0.000 1.459 191 I CB -1.000 37.025 38.000 0.042 0.000 1.093 191 I HN 0.156 nan 8.210 nan 0.000 0.453 192 G N 1.332 110.162 108.800 0.049 0.000 2.525 192 G HA2 0.218 4.179 3.960 0.001 0.000 0.287 192 G HA3 0.218 4.179 3.960 0.001 0.000 0.287 192 G C 0.965 175.874 174.900 0.015 0.000 1.350 192 G CA 0.294 45.408 45.100 0.024 0.000 1.039 192 G HN 0.339 nan 8.290 nan 0.000 0.513 193 S N -1.310 114.410 115.700 0.035 0.000 2.474 193 S HA -0.079 4.392 4.470 0.001 0.000 0.235 193 S C 1.669 176.308 174.600 0.065 0.000 0.997 193 S CA 1.575 59.819 58.200 0.073 0.000 0.949 193 S CB -0.053 63.199 63.200 0.087 0.000 0.766 193 S HN 0.539 nan 8.310 nan 0.000 0.517 194 E N 1.420 121.502 120.200 -0.196 0.000 2.285 194 E HA 0.241 4.592 4.350 0.001 0.000 0.194 194 E C 1.519 177.602 176.600 -0.862 0.000 0.997 194 E CA 0.772 56.821 56.400 -0.584 0.000 0.845 194 E CB -0.186 28.752 29.700 -1.270 0.000 0.782 194 E HN 0.649 nan 8.360 nan 0.000 0.491 195 G N -0.642 107.859 108.800 -0.499 0.000 3.110 195 G HA2 0.360 4.320 3.960 0.001 0.000 0.207 195 G HA3 0.360 4.320 3.960 0.001 0.000 0.207 195 G C 0.973 176.049 174.900 0.293 0.000 1.841 195 G CA 0.165 45.139 45.100 -0.210 0.000 0.751 195 G HN 0.177 nan 8.290 nan 0.000 0.771 196 A N -0.862 122.177 122.820 0.365 0.000 2.119 196 A HA 0.428 4.748 4.320 0.001 0.000 0.216 196 A C 1.915 179.653 177.584 0.256 0.000 1.152 196 A CA 1.584 53.842 52.037 0.368 0.000 0.708 196 A CB -0.694 18.415 19.000 0.181 0.000 0.805 196 A HN 2.206 nan 8.150 nan 0.000 0.460 197 G N -0.810 108.099 108.800 0.182 0.000 2.176 197 G HA2 -0.264 3.697 3.960 0.001 0.000 0.252 197 G HA3 -0.264 3.697 3.960 0.001 0.000 0.252 197 G C 0.616 175.565 174.900 0.081 0.000 1.024 197 G CA 0.551 45.728 45.100 0.128 0.000 0.755 197 G HN 0.457 nan 8.290 nan 0.000 0.507 198 I N -0.980 119.632 120.570 0.070 0.000 2.584 198 I HA 0.093 4.264 4.170 0.001 0.000 0.255 198 I C 1.026 177.160 176.117 0.028 0.000 1.145 198 I CA 0.722 62.048 61.300 0.044 0.000 1.462 198 I CB 0.274 38.296 38.000 0.037 0.000 1.102 198 I HN 0.112 nan 8.210 nan 0.000 0.433 199 V N 2.035 121.965 119.914 0.027 0.000 2.459 199 V HA 0.322 4.443 4.120 0.001 0.000 0.295 199 V C -2.179 173.930 176.094 0.026 0.000 1.029 199 V CA -1.698 60.610 62.300 0.014 0.000 0.874 199 V CB 1.419 33.236 31.823 -0.010 0.000 0.985 199 V HN -0.031 nan 8.190 nan 0.000 0.438 200 P HA 0.077 nan 4.420 nan 0.000 0.271 200 P C 0.695 178.034 177.300 0.066 0.000 1.233 200 P CA -0.375 62.754 63.100 0.048 0.000 0.789 200 P CB 0.602 32.332 31.700 0.050 0.000 0.951 201 L N 2.807 124.085 121.223 0.092 0.000 2.079 201 L HA -0.205 4.135 4.340 0.001 0.000 0.210 201 L C 1.732 178.703 176.870 0.168 0.000 1.081 201 L CA 2.200 57.124 54.840 0.139 0.000 0.752 201 L CB -1.696 40.457 42.059 0.158 0.000 0.896 201 L HN 0.508 nan 8.230 nan 0.000 0.433 202 N N -1.111 117.688 118.700 0.165 0.000 2.188 202 N HA -0.201 4.540 4.740 0.001 0.000 0.184 202 N C 1.691 177.306 175.510 0.175 0.000 1.018 202 N CA 1.560 54.752 53.050 0.236 0.000 0.858 202 N CB -0.373 38.253 38.487 0.231 0.000 0.989 202 N HN 0.288 nan 8.380 nan 0.000 0.426 203 I N 1.276 121.887 120.570 0.068 0.000 2.353 203 I HA -0.150 4.021 4.170 0.001 0.000 0.248 203 I C 2.523 178.574 176.117 -0.110 0.000 1.119 203 I CA 1.099 62.365 61.300 -0.056 0.000 1.417 203 I CB -1.317 36.657 38.000 -0.044 0.000 1.078 203 I HN 0.472 nan 8.210 nan 0.000 0.421 204 E N 1.018 121.192 120.200 -0.044 0.000 2.085 204 E HA -0.226 4.125 4.350 0.001 0.000 0.194 204 E C 1.991 178.565 176.600 -0.043 0.000 0.994 204 E CA 2.139 58.483 56.400 -0.093 0.000 0.801 204 E CB 0.104 29.813 29.700 0.014 0.000 0.743 204 E HN 0.366 nan 8.360 nan 0.000 0.453 205 T N 1.500 116.113 114.554 0.097 0.000 2.788 205 T HA -0.153 4.198 4.350 0.001 0.000 0.268 205 T C 1.744 176.479 174.700 0.060 0.000 1.044 205 T CA 1.119 63.330 62.100 0.185 0.000 1.139 205 T CB -0.276 68.728 68.868 0.228 0.000 0.867 205 T HN 0.166 nan 8.240 nan 0.000 0.454 206 L N 1.154 122.222 121.223 -0.258 0.000 2.046 206 L HA 0.020 4.361 4.340 0.001 0.000 0.208 206 L C 2.086 178.750 176.870 -0.343 0.000 1.077 206 L CA 1.621 56.074 54.840 -0.645 0.000 0.747 206 L CB -0.829 40.482 42.059 -1.246 0.000 0.896 206 L HN 0.243 nan 8.230 nan 0.000 0.432 207 L N -1.734 119.319 121.223 -0.283 0.000 2.046 207 L HA -0.210 4.131 4.340 0.001 0.000 0.208 207 L C 2.411 179.186 176.870 -0.158 0.000 1.077 207 L CA 1.165 55.846 54.840 -0.265 0.000 0.747 207 L CB -0.680 41.169 42.059 -0.349 0.000 0.896 207 L HN 0.198 nan 8.230 nan 0.000 0.432 208 F N -0.897 119.026 119.950 -0.045 0.000 2.293 208 F HA -0.176 4.352 4.527 0.001 0.000 0.300 208 F C 2.480 178.359 175.800 0.131 0.000 1.086 208 F CA 0.944 58.966 58.000 0.036 0.000 1.375 208 F CB -0.473 38.632 39.000 0.175 0.000 1.045 208 F HN 0.050 nan 8.300 nan 0.000 0.516 209 M N -0.343 119.434 119.600 0.295 0.000 2.086 209 M HA -0.169 4.312 4.480 0.001 0.000 0.261 209 M C 2.128 178.488 176.300 0.101 0.000 1.067 209 M CA 1.596 57.037 55.300 0.235 0.000 1.116 209 M CB -0.424 32.276 32.600 0.167 0.000 1.348 209 M HN 0.005 nan 8.290 nan 0.000 0.407 210 V N 1.208 121.128 119.914 0.010 0.000 2.343 210 V HA -0.306 3.815 4.120 0.001 0.000 0.247 210 V C 2.501 178.610 176.094 0.025 0.000 1.051 210 V CA 1.635 63.925 62.300 -0.018 0.000 1.036 210 V CB -0.852 30.919 31.823 -0.086 0.000 0.654 210 V HN 0.488 nan 8.190 nan 0.000 0.451 211 L N -0.280 120.952 121.223 0.015 0.000 2.017 211 L HA -0.182 4.159 4.340 0.001 0.000 0.208 211 L C 2.442 179.429 176.870 0.194 0.000 1.073 211 L CA 1.666 56.521 54.840 0.025 0.000 0.745 211 L CB -0.802 41.084 42.059 -0.288 0.000 0.894 211 L HN 0.315 nan 8.230 nan 0.000 0.432 212 D N -0.223 120.348 120.400 0.285 0.000 2.104 212 D HA -0.156 4.484 4.640 0.001 0.000 0.194 212 D C 2.336 178.765 176.300 0.215 0.000 0.994 212 D CA 1.230 55.435 54.000 0.342 0.000 0.830 212 D CB -0.260 40.817 40.800 0.461 0.000 0.959 212 D HN 0.086 nan 8.370 nan 0.000 0.452 213 V N 0.948 120.941 119.914 0.131 0.000 2.407 213 V HA -0.201 3.920 4.120 0.001 0.000 0.248 213 V C 2.430 178.586 176.094 0.103 0.000 1.055 213 V CA 1.648 63.997 62.300 0.081 0.000 1.049 213 V CB -0.447 31.387 31.823 0.018 0.000 0.662 213 V HN 0.137 nan 8.190 nan 0.000 0.455 214 S N 0.579 116.342 115.700 0.104 0.000 2.383 214 S HA -0.107 4.363 4.470 0.001 0.000 0.227 214 S C 2.160 176.849 174.600 0.149 0.000 1.026 214 S CA 1.305 59.569 58.200 0.108 0.000 0.981 214 S CB -0.416 62.837 63.200 0.088 0.000 0.818 214 S HN 0.647 nan 8.310 nan 0.000 0.472 215 A N 1.357 124.293 122.820 0.193 0.000 2.014 215 A HA 0.019 4.339 4.320 0.001 0.000 0.218 215 A C 2.012 179.726 177.584 0.218 0.000 1.163 215 A CA 0.965 53.144 52.037 0.236 0.000 0.652 215 A CB -0.106 19.056 19.000 0.270 0.000 0.808 215 A HN 0.422 nan 8.150 nan 0.000 0.449 216 K N -1.016 119.508 120.400 0.206 0.000 2.214 216 K HA 0.143 4.464 4.320 0.001 0.000 0.210 216 K C 1.830 178.594 176.600 0.273 0.000 1.036 216 K CA 0.953 57.375 56.287 0.225 0.000 0.958 216 K CB -0.264 32.373 32.500 0.227 0.000 0.973 216 K HN 0.182 nan 8.250 nan 0.000 0.466 217 V N 1.331 121.392 119.914 0.244 0.000 2.346 217 V HA -0.102 4.018 4.120 0.001 0.000 0.244 217 V C 2.382 178.639 176.094 0.272 0.000 1.037 217 V CA 2.176 64.650 62.300 0.291 0.000 1.029 217 V CB -0.975 30.907 31.823 0.098 0.000 0.663 217 V HN 0.529 nan 8.190 nan 0.000 0.454 218 G N 0.493 109.390 108.800 0.163 0.000 2.459 218 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 218 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 218 G C 1.596 176.571 174.900 0.126 0.000 1.183 218 G CA 1.057 46.233 45.100 0.126 0.000 0.776 218 G HN 0.343 nan 8.290 nan 0.000 0.552 219 L N 1.868 123.164 121.223 0.122 0.000 2.043 219 L HA -0.034 4.306 4.340 0.001 0.000 0.212 219 L C 2.725 179.622 176.870 0.046 0.000 1.075 219 L CA 2.618 57.504 54.840 0.077 0.000 0.752 219 L CB -1.448 40.670 42.059 0.099 0.000 0.891 219 L HN 0.260 nan 8.230 nan 0.000 0.432 220 G N -0.841 108.015 108.800 0.093 0.000 2.422 220 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 220 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 220 G C 1.754 176.616 174.900 -0.064 0.000 1.140 220 G CA 0.607 45.632 45.100 -0.126 0.000 0.775 220 G HN 0.427 nan 8.290 nan 0.000 0.545 221 L N 0.055 121.428 121.223 0.249 0.000 2.046 221 L HA -0.041 4.299 4.340 0.001 0.000 0.208 221 L C 2.834 179.760 176.870 0.093 0.000 1.077 221 L CA 0.807 55.808 54.840 0.268 0.000 0.747 221 L CB -0.330 41.878 42.059 0.247 0.000 0.896 221 L HN 0.209 nan 8.230 nan 0.000 0.432 222 I N -0.583 120.010 120.570 0.038 0.000 2.163 222 I HA -0.332 3.839 4.170 0.001 0.000 0.243 222 I C 2.490 178.562 176.117 -0.074 0.000 1.085 222 I CA 1.210 62.501 61.300 -0.015 0.000 1.347 222 I CB -0.309 37.673 38.000 -0.030 0.000 1.044 222 I HN 0.225 nan 8.210 nan 0.000 0.408 223 L N 0.730 121.874 121.223 -0.131 0.000 2.027 223 L HA -0.129 4.212 4.340 0.001 0.000 0.206 223 L C 2.123 178.821 176.870 -0.287 0.000 1.074 223 L CA 1.847 56.545 54.840 -0.236 0.000 0.745 223 L CB -0.411 41.478 42.059 -0.283 0.000 0.898 223 L HN 0.139 nan 8.230 nan 0.000 0.433 224 L N -0.456 120.592 121.223 -0.291 0.000 2.610 224 L HA -0.001 4.339 4.340 0.001 0.000 0.232 224 L C 1.951 178.774 176.870 -0.078 0.000 1.149 224 L CA 0.047 54.686 54.840 -0.335 0.000 0.872 224 L CB -0.502 41.288 42.059 -0.450 0.000 0.992 224 L HN 0.281 nan 8.230 nan 0.000 0.447 225 R N -0.906 119.578 120.500 -0.028 0.000 2.265 225 R HA 0.155 4.496 4.340 0.001 0.000 0.194 225 R C 1.037 177.358 176.300 0.036 0.000 0.931 225 R CA 0.079 56.210 56.100 0.051 0.000 1.032 225 R CB 0.030 30.368 30.300 0.063 0.000 0.980 225 R HN 0.077 nan 8.270 nan 0.000 0.497 226 S N 0.741 116.426 115.700 -0.024 0.000 2.584 226 S HA 0.174 4.645 4.470 0.001 0.000 0.273 226 S C 0.995 175.613 174.600 0.030 0.000 1.311 226 S CA -0.463 57.721 58.200 -0.026 0.000 1.034 226 S CB 1.565 64.704 63.200 -0.100 0.000 0.939 226 S HN 0.003 nan 8.310 nan 0.000 0.513 227 R N 2.946 123.487 120.500 0.069 0.000 2.313 227 R HA 0.318 4.659 4.340 0.001 0.000 0.199 227 R C 1.925 178.296 176.300 0.118 0.000 0.958 227 R CA 1.083 57.287 56.100 0.174 0.000 1.047 227 R CB -1.002 29.366 30.300 0.112 0.000 0.955 227 R HN 0.716 nan 8.270 nan 0.000 0.481 228 A N 0.976 123.784 122.820 -0.019 0.000 2.024 228 A HA -0.122 4.199 4.320 0.001 0.000 0.220 228 A C 1.886 179.379 177.584 -0.152 0.000 1.164 228 A CA 1.475 53.461 52.037 -0.085 0.000 0.643 228 A CB -0.798 18.111 19.000 -0.150 0.000 0.806 228 A HN 0.553 nan 8.150 nan 0.000 0.451 229 I N -4.848 115.559 120.570 -0.271 0.000 3.564 229 I HA 0.230 4.401 4.170 0.001 0.000 0.294 229 I C -0.216 175.857 176.117 -0.074 0.000 1.289 229 I CA 0.010 61.085 61.300 -0.375 0.000 1.325 229 I CB -0.164 37.464 38.000 -0.621 0.000 1.039 229 I HN 0.035 nan 8.210 nan 0.000 0.474 230 F N 1.891 121.894 119.950 0.088 0.000 2.450 230 F HA 0.705 5.232 4.527 0.001 0.000 0.332 230 F C 1.301 177.145 175.800 0.074 0.000 1.093 230 F CA -0.494 57.565 58.000 0.098 0.000 1.003 230 F CB 1.381 40.419 39.000 0.064 0.000 1.151 230 F HN -0.098 nan 8.300 nan 0.000 0.474 231 G N 0.000 108.967 108.800 0.279 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 45.195 45.100 0.159 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925