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 1s52_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGV LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.671 174.700 -0.049 0.000 1.109 5 T CA 0.000 62.061 62.100 -0.064 0.000 1.349 5 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 6 G N 4.232 112.967 108.800 -0.108 0.000 2.396 6 G HA2 -0.283 3.677 3.960 -0.002 0.000 0.288 6 G HA3 -0.283 3.677 3.960 -0.002 0.000 0.288 6 G C -0.091 174.894 174.900 0.140 0.000 0.926 6 G CA 0.927 45.974 45.100 -0.089 0.000 1.211 6 G HN 0.720 nan 8.290 nan 0.000 0.496 7 R N 0.282 120.894 120.500 0.186 0.000 2.643 7 R HA 0.168 4.507 4.340 -0.002 0.000 0.270 7 R C -1.062 175.449 176.300 0.352 0.000 1.061 7 R CA -1.009 55.232 56.100 0.234 0.000 1.107 7 R CB 0.526 30.954 30.300 0.215 0.000 0.999 7 R HN 0.127 nan 8.270 nan 0.000 0.460 8 P HA -0.214 nan 4.420 nan 0.000 0.219 8 P C 0.762 178.086 177.300 0.039 0.000 1.146 8 P CA 1.220 64.388 63.100 0.114 0.000 0.808 8 P CB 0.140 31.899 31.700 0.099 0.000 0.779 9 E N 0.032 120.327 120.200 0.158 0.000 2.371 9 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 9 E C 1.908 178.553 176.600 0.075 0.000 1.012 9 E CA 0.476 56.992 56.400 0.195 0.000 0.860 9 E CB -1.509 28.362 29.700 0.286 0.000 0.811 9 E HN 0.526 nan 8.360 nan 0.000 0.502 10 W N 1.731 123.041 121.300 0.016 0.000 2.308 10 W HA -0.250 4.409 4.660 -0.001 0.000 0.301 10 W C 1.541 177.985 176.519 -0.124 0.000 1.220 10 W CA 0.867 58.194 57.345 -0.030 0.000 1.240 10 W CB -0.845 28.597 29.460 -0.030 0.000 1.142 10 W HN 0.062 nan 8.180 nan 0.000 0.521 11 I N 0.709 120.499 120.570 -1.300 0.000 2.454 11 I HA -0.176 3.993 4.170 -0.002 0.000 0.254 11 I C 2.012 177.640 176.117 -0.814 0.000 1.156 11 I CA 1.445 61.847 61.300 -1.497 0.000 1.433 11 I CB -0.679 36.251 38.000 -1.783 0.000 1.082 11 I HN 0.059 nan 8.210 nan 0.000 0.432 12 W N -1.168 120.010 121.300 -0.204 0.000 2.523 12 W HA -0.029 4.631 4.660 -0.001 0.000 0.278 12 W C 2.038 178.540 176.519 -0.029 0.000 1.236 12 W CA -0.470 56.819 57.345 -0.094 0.000 1.306 12 W CB -0.212 29.218 29.460 -0.051 0.000 1.101 12 W HN 0.057 nan 8.180 nan 0.000 0.577 13 L N 0.573 121.929 121.223 0.221 0.000 2.093 13 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 13 L C 2.481 179.436 176.870 0.141 0.000 1.085 13 L CA 1.886 56.873 54.840 0.246 0.000 0.755 13 L CB -1.842 40.339 42.059 0.204 0.000 0.904 13 L HN 0.008 nan 8.230 nan 0.000 0.435 14 A N -1.139 121.760 122.820 0.133 0.000 1.930 14 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 14 A C 2.364 179.970 177.584 0.036 0.000 1.175 14 A CA 1.193 53.301 52.037 0.118 0.000 0.627 14 A CB -0.579 18.558 19.000 0.228 0.000 0.815 14 A HN 0.347 nan 8.150 nan 0.000 0.443 15 L N -0.832 120.396 121.223 0.009 0.000 2.109 15 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 15 L C 2.593 179.429 176.870 -0.056 0.000 1.086 15 L CA 1.237 56.088 54.840 0.018 0.000 0.760 15 L CB -0.597 41.536 42.059 0.125 0.000 0.910 15 L HN 0.482 nan 8.230 nan 0.000 0.437 16 G N -1.062 107.618 108.800 -0.199 0.000 2.402 16 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 16 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 16 G C 1.445 176.067 174.900 -0.464 0.000 1.162 16 G CA 1.153 45.887 45.100 -0.609 0.000 0.777 16 G HN 0.333 nan 8.290 nan 0.000 0.539 17 T N 1.932 116.346 114.554 -0.233 0.000 2.652 17 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 17 T C 2.806 177.600 174.700 0.158 0.000 1.039 17 T CA 1.755 63.848 62.100 -0.011 0.000 1.153 17 T CB -0.498 68.362 68.868 -0.013 0.000 0.863 17 T HN 0.374 nan 8.240 nan 0.000 0.428 18 A N 1.097 123.969 122.820 0.087 0.000 1.902 18 A HA 0.021 4.340 4.320 -0.002 0.000 0.217 18 A C 2.343 179.965 177.584 0.063 0.000 1.181 18 A CA 1.259 53.354 52.037 0.096 0.000 0.623 18 A CB -0.812 18.222 19.000 0.057 0.000 0.818 18 A HN 0.487 nan 8.150 nan 0.000 0.443 19 L N -1.312 119.924 121.223 0.022 0.000 2.131 19 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 19 L C 2.740 179.624 176.870 0.023 0.000 1.087 19 L CA 0.707 55.552 54.840 0.009 0.000 0.767 19 L CB -0.452 41.604 42.059 -0.005 0.000 0.917 19 L HN 0.288 nan 8.230 nan 0.000 0.441 20 M N -0.162 119.475 119.600 0.062 0.000 2.132 20 M HA -0.064 4.415 4.480 -0.002 0.000 0.263 20 M C 2.387 178.757 176.300 0.116 0.000 1.065 20 M CA 1.739 57.120 55.300 0.134 0.000 1.122 20 M CB -1.717 31.029 32.600 0.243 0.000 1.365 20 M HN 0.290 nan 8.290 nan 0.000 0.411 21 G N 0.294 109.201 108.800 0.179 0.000 2.421 21 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.216 21 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.216 21 G C 1.684 176.512 174.900 -0.121 0.000 1.171 21 G CA 0.498 45.560 45.100 -0.063 0.000 0.775 21 G HN 0.408 nan 8.290 nan 0.000 0.543 22 L N 0.803 121.994 121.223 -0.054 0.000 2.046 22 L HA 0.035 4.374 4.340 -0.002 0.000 0.208 22 L C 3.169 179.965 176.870 -0.123 0.000 1.077 22 L CA 1.031 55.831 54.840 -0.066 0.000 0.747 22 L CB -0.677 41.358 42.059 -0.040 0.000 0.896 22 L HN 0.314 nan 8.230 nan 0.000 0.432 23 G N 0.105 108.789 108.800 -0.193 0.000 2.422 23 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 23 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 23 G C 1.688 176.180 174.900 -0.680 0.000 1.146 23 G CA 1.074 45.880 45.100 -0.491 0.000 0.769 23 G HN 0.336 nan 8.290 nan 0.000 0.547 24 V N -0.533 119.202 119.914 -0.297 0.000 2.427 24 V HA -0.035 4.084 4.120 -0.002 0.000 0.248 24 V C 2.679 178.722 176.094 -0.084 0.000 1.051 24 V CA 1.652 63.870 62.300 -0.136 0.000 1.048 24 V CB -0.543 31.227 31.823 -0.090 0.000 0.666 24 V HN 0.282 nan 8.190 nan 0.000 0.456 25 L N -1.111 120.048 121.223 -0.107 0.000 2.005 25 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 25 L C 2.678 179.571 176.870 0.037 0.000 1.072 25 L CA 2.440 57.257 54.840 -0.038 0.000 0.744 25 L CB -1.007 41.026 42.059 -0.043 0.000 0.895 25 L HN 0.437 nan 8.230 nan 0.000 0.433 26 Y N 0.283 120.539 120.300 -0.073 0.000 2.114 26 Y HA -0.311 4.238 4.550 -0.002 0.000 0.282 26 Y C 2.339 178.372 175.900 0.222 0.000 1.165 26 Y CA 1.316 59.432 58.100 0.026 0.000 1.148 26 Y CB -0.442 38.006 38.460 -0.019 0.000 0.972 26 Y HN 0.003 nan 8.280 nan 0.000 0.504 27 F N -0.458 119.434 119.950 -0.097 0.000 2.146 27 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 27 F C 2.603 178.384 175.800 -0.031 0.000 1.096 27 F CA 0.795 58.758 58.000 -0.061 0.000 1.275 27 F CB -1.469 37.589 39.000 0.097 0.000 1.008 27 F HN 0.137 nan 8.300 nan 0.000 0.480 28 L N -0.159 121.172 121.223 0.179 0.000 1.971 28 L HA -0.243 4.096 4.340 -0.002 0.000 0.215 28 L C 2.410 179.269 176.870 -0.017 0.000 1.072 28 L CA 1.690 56.575 54.840 0.075 0.000 0.758 28 L CB -0.633 41.449 42.059 0.038 0.000 0.889 28 L HN -0.017 nan 8.230 nan 0.000 0.433 29 V N 0.253 120.150 119.914 -0.029 0.000 2.287 29 V HA -0.351 3.768 4.120 -0.002 0.000 0.248 29 V C 2.622 178.634 176.094 -0.137 0.000 1.053 29 V CA 2.292 64.559 62.300 -0.056 0.000 1.027 29 V CB -0.605 31.218 31.823 -0.001 0.000 0.646 29 V HN 0.483 nan 8.190 nan 0.000 0.447 30 K N 0.044 120.314 120.400 -0.217 0.000 2.032 30 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 30 K C 2.117 178.349 176.600 -0.613 0.000 1.048 30 K CA 1.725 57.817 56.287 -0.326 0.000 0.927 30 K CB -0.655 31.646 32.500 -0.331 0.000 0.712 30 K HN 0.510 nan 8.250 nan 0.000 0.441 31 G N 0.432 108.787 108.800 -0.741 0.000 2.443 31 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 31 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 31 G C 1.278 175.916 174.900 -0.436 0.000 1.131 31 G CA 0.639 45.148 45.100 -0.986 0.000 0.775 31 G HN 0.258 nan 8.290 nan 0.000 0.547 32 M N 0.926 120.379 119.600 -0.245 0.000 2.561 32 M HA 0.192 4.671 4.480 -0.002 0.000 0.238 32 M C 2.393 178.619 176.300 -0.122 0.000 1.131 32 M CA 0.607 55.825 55.300 -0.136 0.000 1.046 32 M CB 0.620 33.173 32.600 -0.078 0.000 1.532 32 M HN 0.240 nan 8.290 nan 0.000 0.497 33 G N 0.150 108.852 108.800 -0.164 0.000 2.656 33 G HA2 0.108 4.067 3.960 -0.002 0.000 0.211 33 G HA3 0.108 4.067 3.960 -0.002 0.000 0.211 33 G C 0.566 175.408 174.900 -0.096 0.000 1.137 33 G CA -0.093 44.944 45.100 -0.105 0.000 0.802 33 G HN 0.194 nan 8.290 nan 0.000 0.527 34 V N 1.716 121.527 119.914 -0.172 0.000 2.811 34 V HA 0.297 4.416 4.120 -0.002 0.000 0.302 34 V C 1.535 177.601 176.094 -0.046 0.000 1.063 34 V CA 0.953 63.189 62.300 -0.106 0.000 1.088 34 V CB 1.786 33.475 31.823 -0.224 0.000 0.982 34 V HN 0.411 nan 8.190 nan 0.000 0.485 35 S N 2.024 117.738 115.700 0.023 0.000 2.524 35 S HA 0.105 4.574 4.470 -0.002 0.000 0.222 35 S C 0.509 175.139 174.600 0.050 0.000 1.040 35 S CA -0.022 58.196 58.200 0.030 0.000 0.915 35 S CB -0.064 63.160 63.200 0.041 0.000 0.831 35 S HN 0.800 nan 8.310 nan 0.000 0.492 36 D N 3.658 124.112 120.400 0.090 0.000 2.450 36 D HA 0.247 4.886 4.640 -0.002 0.000 0.247 36 D C -1.589 174.726 176.300 0.026 0.000 1.162 36 D CA -1.452 52.606 54.000 0.097 0.000 0.879 36 D CB 1.145 42.050 40.800 0.174 0.000 1.163 36 D HN 0.008 nan 8.370 nan 0.000 0.472 37 P HA -0.136 nan 4.420 nan 0.000 0.211 37 P C 0.943 178.240 177.300 -0.005 0.000 1.179 37 P CA 0.778 63.884 63.100 0.010 0.000 0.910 37 P CB 0.159 31.867 31.700 0.012 0.000 0.785 38 D N -0.775 119.626 120.400 0.002 0.000 2.126 38 D HA -0.228 4.411 4.640 -0.002 0.000 0.190 38 D C 1.908 178.238 176.300 0.050 0.000 1.001 38 D CA 1.976 55.977 54.000 0.001 0.000 0.841 38 D CB -0.478 40.370 40.800 0.080 0.000 0.949 38 D HN 0.013 nan 8.370 nan 0.000 0.446 39 A N 1.197 124.003 122.820 -0.023 0.000 1.908 39 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 39 A C 2.116 179.805 177.584 0.174 0.000 1.181 39 A CA 1.414 53.410 52.037 -0.068 0.000 0.627 39 A CB -0.289 18.401 19.000 -0.517 0.000 0.818 39 A HN 0.054 nan 8.150 nan 0.000 0.445 40 K N -0.041 120.416 120.400 0.094 0.000 2.063 40 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 40 K C 2.024 178.677 176.600 0.088 0.000 1.048 40 K CA 1.682 58.033 56.287 0.106 0.000 0.928 40 K CB -0.373 32.143 32.500 0.026 0.000 0.713 40 K HN 0.620 nan 8.250 nan 0.000 0.442 41 K N -0.154 120.241 120.400 -0.008 0.000 1.991 41 K HA -0.146 4.173 4.320 -0.002 0.000 0.212 41 K C 2.176 178.718 176.600 -0.097 0.000 1.049 41 K CA 1.609 57.829 56.287 -0.113 0.000 0.932 41 K CB -0.234 32.098 32.500 -0.281 0.000 0.717 41 K HN -0.066 nan 8.250 nan 0.000 0.441 42 F N -0.025 119.888 119.950 -0.061 0.000 2.161 42 F HA -0.208 4.318 4.527 -0.002 0.000 0.300 42 F C 2.142 177.836 175.800 -0.176 0.000 1.089 42 F CA 1.288 59.209 58.000 -0.132 0.000 1.282 42 F CB -0.616 38.239 39.000 -0.242 0.000 1.010 42 F HN 0.142 nan 8.300 nan 0.000 0.485 43 Y N -0.450 119.900 120.300 0.084 0.000 2.200 43 Y HA -0.134 4.415 4.550 -0.002 0.000 0.290 43 Y C 2.473 178.392 175.900 0.032 0.000 1.137 43 Y CA 1.068 59.172 58.100 0.007 0.000 1.163 43 Y CB -0.996 37.445 38.460 -0.031 0.000 0.988 43 Y HN 0.004 nan 8.280 nan 0.000 0.518 44 A N -0.126 122.800 122.820 0.177 0.000 1.933 44 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 44 A C 2.215 179.864 177.584 0.107 0.000 1.175 44 A CA 1.718 53.825 52.037 0.118 0.000 0.628 44 A CB -0.966 18.074 19.000 0.067 0.000 0.814 44 A HN 0.469 nan 8.150 nan 0.000 0.444 45 I N -0.535 120.089 120.570 0.091 0.000 2.163 45 I HA -0.191 3.978 4.170 -0.002 0.000 0.240 45 I C 2.504 178.706 176.117 0.142 0.000 1.081 45 I CA 1.755 63.116 61.300 0.102 0.000 1.353 45 I CB -0.581 37.471 38.000 0.085 0.000 1.054 45 I HN 0.239 nan 8.210 nan 0.000 0.407 46 T N -0.373 114.261 114.554 0.133 0.000 2.881 46 T HA -0.137 4.212 4.350 -0.002 0.000 0.270 46 T C 1.803 176.659 174.700 0.260 0.000 1.068 46 T CA 1.768 63.950 62.100 0.136 0.000 1.131 46 T CB -0.343 68.477 68.868 -0.081 0.000 0.871 46 T HN 0.355 nan 8.240 nan 0.000 0.479 47 T N 1.949 116.664 114.554 0.268 0.000 2.942 47 T HA 0.105 4.454 4.350 -0.002 0.000 0.265 47 T C 1.809 176.659 174.700 0.249 0.000 1.062 47 T CA 0.280 62.598 62.100 0.363 0.000 1.139 47 T CB -0.272 68.772 68.868 0.293 0.000 0.883 47 T HN 0.118 nan 8.240 nan 0.000 0.468 48 L N 1.649 122.984 121.223 0.188 0.000 2.056 48 L HA 0.026 4.365 4.340 -0.002 0.000 0.207 48 L C 2.372 179.345 176.870 0.172 0.000 1.078 48 L CA 1.351 56.279 54.840 0.147 0.000 0.749 48 L CB -0.950 41.178 42.059 0.114 0.000 0.901 48 L HN 0.040 nan 8.230 nan 0.000 0.433 49 V N 1.588 121.622 119.914 0.201 0.000 2.231 49 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 49 V C -0.218 176.018 176.094 0.236 0.000 1.058 49 V CA 2.714 65.142 62.300 0.214 0.000 1.022 49 V CB -1.883 30.068 31.823 0.214 0.000 0.640 49 V HN 0.440 nan 8.190 nan 0.000 0.445 50 P HA -0.025 nan 4.420 nan 0.000 0.227 50 P C 1.519 178.963 177.300 0.240 0.000 1.161 50 P CA 1.708 64.957 63.100 0.249 0.000 0.788 50 P CB 0.052 31.882 31.700 0.216 0.000 0.822 51 A N 0.780 123.718 122.820 0.196 0.000 1.865 51 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 51 A C 2.324 180.053 177.584 0.242 0.000 1.191 51 A CA 1.620 53.761 52.037 0.173 0.000 0.623 51 A CB -1.625 17.443 19.000 0.112 0.000 0.826 51 A HN 0.115 nan 8.150 nan 0.000 0.444 52 I N -0.260 120.423 120.570 0.188 0.000 2.179 52 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 52 I C 2.968 179.189 176.117 0.174 0.000 1.088 52 I CA 1.087 62.479 61.300 0.154 0.000 1.357 52 I CB -0.351 37.731 38.000 0.137 0.000 1.051 52 I HN 0.349 nan 8.210 nan 0.000 0.409 53 A N 0.624 123.577 122.820 0.222 0.000 1.940 53 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 53 A C 2.254 180.020 177.584 0.303 0.000 1.176 53 A CA 1.606 53.789 52.037 0.244 0.000 0.631 53 A CB -1.040 18.163 19.000 0.338 0.000 0.814 53 A HN 0.501 nan 8.150 nan 0.000 0.446 54 F N 2.045 122.098 119.950 0.172 0.000 2.095 54 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 54 F C 2.718 178.584 175.800 0.110 0.000 1.104 54 F CA 2.637 60.724 58.000 0.145 0.000 1.232 54 F CB -0.785 38.267 39.000 0.086 0.000 0.987 54 F HN 0.346 nan 8.300 nan 0.000 0.475 55 T N -0.945 113.633 114.554 0.040 0.000 2.684 55 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 55 T C 1.945 176.541 174.700 -0.174 0.000 1.036 55 T CA 1.736 63.770 62.100 -0.109 0.000 1.148 55 T CB -0.579 68.308 68.868 0.032 0.000 0.863 55 T HN 0.247 nan 8.240 nan 0.000 0.436 56 M N 0.069 119.595 119.600 -0.122 0.000 2.117 56 M HA 0.050 4.529 4.480 -0.002 0.000 0.262 56 M C 2.252 178.395 176.300 -0.262 0.000 1.065 56 M CA 1.337 56.509 55.300 -0.213 0.000 1.114 56 M CB -1.498 30.947 32.600 -0.259 0.000 1.361 56 M HN 0.292 nan 8.290 nan 0.000 0.408 57 Y N 0.462 120.645 120.300 -0.195 0.000 2.224 57 Y HA -0.120 4.428 4.550 -0.002 0.000 0.289 57 Y C 2.461 178.234 175.900 -0.213 0.000 1.146 57 Y CA 1.210 59.201 58.100 -0.182 0.000 1.182 57 Y CB -0.488 37.903 38.460 -0.116 0.000 0.983 57 Y HN 0.123 nan 8.280 nan 0.000 0.524 58 L N -1.405 119.704 121.223 -0.189 0.000 2.027 58 L HA -0.263 4.076 4.340 -0.002 0.000 0.206 58 L C 2.413 179.215 176.870 -0.113 0.000 1.074 58 L CA 1.478 56.173 54.840 -0.240 0.000 0.745 58 L CB -0.468 41.302 42.059 -0.481 0.000 0.898 58 L HN 0.142 nan 8.230 nan 0.000 0.433 59 S N -0.252 115.376 115.700 -0.120 0.000 2.353 59 S HA -0.258 4.211 4.470 -0.002 0.000 0.222 59 S C 1.885 176.506 174.600 0.036 0.000 1.035 59 S CA 1.798 59.977 58.200 -0.035 0.000 1.025 59 S CB -0.255 62.881 63.200 -0.107 0.000 0.902 59 S HN 0.354 nan 8.310 nan 0.000 0.440 60 M N 0.321 119.885 119.600 -0.059 0.000 2.149 60 M HA -0.119 4.360 4.480 -0.002 0.000 0.261 60 M C 2.200 178.518 176.300 0.030 0.000 1.064 60 M CA 1.082 56.363 55.300 -0.033 0.000 1.102 60 M CB -0.449 32.021 32.600 -0.216 0.000 1.369 60 M HN 0.275 nan 8.290 nan 0.000 0.408 61 L N 0.616 121.855 121.223 0.027 0.000 2.046 61 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 61 L C 1.792 178.683 176.870 0.035 0.000 1.077 61 L CA 1.810 56.689 54.840 0.064 0.000 0.747 61 L CB -0.454 41.642 42.059 0.062 0.000 0.896 61 L HN 0.259 nan 8.230 nan 0.000 0.432 62 L N -0.518 120.730 121.223 0.042 0.000 2.627 62 L HA 0.199 4.538 4.340 -0.002 0.000 0.233 62 L C 1.402 178.280 176.870 0.014 0.000 1.144 62 L CA 0.599 55.473 54.840 0.056 0.000 0.892 62 L CB -0.640 41.491 42.059 0.121 0.000 1.039 62 L HN 0.613 nan 8.230 nan 0.000 0.442 63 G N -1.835 106.946 108.800 -0.031 0.000 2.179 63 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 63 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 63 G C -0.032 174.624 174.900 -0.407 0.000 0.990 63 G CA -0.473 44.508 45.100 -0.197 0.000 0.646 63 G HN 0.225 nan 8.290 nan 0.000 0.517 64 Y N -0.487 119.783 120.300 -0.050 0.000 2.565 64 Y HA 0.501 5.049 4.550 -0.002 0.000 0.325 64 Y C 1.737 177.508 175.900 -0.215 0.000 1.221 64 Y CA 0.317 58.356 58.100 -0.103 0.000 1.316 64 Y CB 1.077 39.466 38.460 -0.118 0.000 1.404 64 Y HN 0.923 nan 8.280 nan 0.000 0.527 65 G N 0.394 109.030 108.800 -0.273 0.000 2.168 65 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 65 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 65 G C -0.765 173.740 174.900 -0.658 0.000 0.997 65 G CA 0.393 44.904 45.100 -0.982 0.000 0.708 65 G HN 0.462 nan 8.290 nan 0.000 0.520 66 L N 0.359 121.444 121.223 -0.229 0.000 2.346 66 L HA 0.921 5.260 4.340 -0.002 0.000 0.276 66 L C -0.114 176.766 176.870 0.017 0.000 1.006 66 L CA 0.051 54.778 54.840 -0.190 0.000 0.817 66 L CB 2.475 44.328 42.059 -0.343 0.000 1.272 66 L HN 0.251 nan 8.230 nan 0.000 0.421 67 T N 5.124 119.709 114.554 0.052 0.000 2.894 67 T HA 0.590 4.939 4.350 -0.002 0.000 0.309 67 T C -1.103 173.585 174.700 -0.020 0.000 1.208 67 T CA -0.738 61.403 62.100 0.069 0.000 1.016 67 T CB 0.918 69.886 68.868 0.166 0.000 1.192 67 T HN 0.515 nan 8.240 nan 0.000 0.491 68 M N 3.953 123.531 119.600 -0.038 0.000 2.113 68 M HA 0.466 4.945 4.480 -0.002 0.000 0.352 68 M C -0.708 175.563 176.300 -0.048 0.000 1.170 68 M CA -0.693 54.566 55.300 -0.067 0.000 1.053 68 M CB 0.908 33.462 32.600 -0.077 0.000 1.601 68 M HN 0.301 nan 8.290 nan 0.000 0.459 69 V N 6.524 126.410 119.914 -0.047 0.000 2.459 69 V HA 0.510 4.629 4.120 -0.002 0.000 0.295 69 V C -2.140 173.911 176.094 -0.071 0.000 1.029 69 V CA -1.441 60.866 62.300 0.011 0.000 0.874 69 V CB 2.199 34.108 31.823 0.144 0.000 0.985 69 V HN 0.622 nan 8.190 nan 0.000 0.438 70 P HA 0.561 nan 4.420 nan 0.000 0.297 70 P C -1.299 176.015 177.300 0.023 0.000 1.331 70 P CA -0.183 62.860 63.100 -0.094 0.000 0.803 70 P CB 0.833 32.506 31.700 -0.045 0.000 0.929 71 F N -1.442 118.418 119.950 -0.150 0.000 2.746 71 F HA 0.561 5.088 4.527 -0.001 0.000 0.311 71 F C 0.519 176.178 175.800 -0.235 0.000 1.135 71 F CA -0.381 57.498 58.000 -0.201 0.000 0.954 71 F CB 0.216 39.019 39.000 -0.329 0.000 1.276 71 F HN 0.519 nan 8.300 nan 0.000 0.440 72 G N 0.452 109.319 108.800 0.110 0.000 2.187 72 G HA2 0.213 4.172 3.960 -0.002 0.000 0.261 72 G HA3 0.213 4.172 3.960 -0.002 0.000 0.261 72 G C 1.443 176.366 174.900 0.040 0.000 1.000 72 G CA 1.263 46.485 45.100 0.203 0.000 0.718 72 G HN 2.903 nan 8.290 nan 0.000 0.519 73 G N -2.037 106.750 108.800 -0.021 0.000 2.176 73 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.253 73 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.253 73 G C 0.104 174.942 174.900 -0.104 0.000 0.979 73 G CA 1.146 46.223 45.100 -0.039 0.000 0.641 73 G HN 0.964 nan 8.290 nan 0.000 0.530 74 E N -0.699 119.373 120.200 -0.213 0.000 2.299 74 E HA 0.648 4.997 4.350 -0.002 0.000 0.260 74 E C -0.284 176.125 176.600 -0.318 0.000 0.944 74 E CA -0.955 55.291 56.400 -0.256 0.000 0.815 74 E CB 1.096 30.617 29.700 -0.299 0.000 1.252 74 E HN 0.114 nan 8.360 nan 0.000 0.418 75 Q N 1.283 120.937 119.800 -0.244 0.000 2.563 75 Q HA 0.278 4.617 4.340 -0.002 0.000 0.232 75 Q C -1.453 174.402 176.000 -0.242 0.000 1.106 75 Q CA -0.350 55.325 55.803 -0.214 0.000 0.913 75 Q CB -0.135 28.523 28.738 -0.133 0.000 1.175 75 Q HN 0.281 nan 8.270 nan 0.000 0.540 76 N N 3.627 122.113 118.700 -0.358 0.000 2.472 76 N HA 0.292 5.031 4.740 -0.002 0.000 0.277 76 N C -2.512 172.901 175.510 -0.161 0.000 1.081 76 N CA -1.493 51.376 53.050 -0.303 0.000 0.973 76 N CB 0.685 38.863 38.487 -0.515 0.000 1.105 76 N HN 0.271 nan 8.380 nan 0.000 0.470 77 P HA 0.095 nan 4.420 nan 0.000 0.268 77 P C -0.750 176.474 177.300 -0.128 0.000 1.282 77 P CA 0.182 63.193 63.100 -0.149 0.000 0.880 77 P CB 0.266 31.887 31.700 -0.133 0.000 0.971 78 I N 5.009 125.508 120.570 -0.118 0.000 2.354 78 I HA 0.179 4.348 4.170 -0.002 0.000 0.286 78 I C 0.160 176.267 176.117 -0.017 0.000 1.007 78 I CA -1.182 60.113 61.300 -0.008 0.000 1.167 78 I CB 0.378 38.423 38.000 0.075 0.000 1.320 78 I HN 0.252 nan 8.210 nan 0.000 0.458 79 Y N 6.212 126.575 120.300 0.104 0.000 2.616 79 Y HA 0.037 4.586 4.550 -0.002 0.000 0.350 79 Y C 1.317 177.270 175.900 0.089 0.000 1.119 79 Y CA -0.241 57.864 58.100 0.008 0.000 1.467 79 Y CB 0.264 38.677 38.460 -0.078 0.000 1.287 79 Y HN 0.639 nan 8.280 nan 0.000 0.504 80 W N 0.993 122.390 121.300 0.161 0.000 2.800 80 W HA 0.114 4.773 4.660 -0.002 0.000 0.249 80 W C 0.890 177.490 176.519 0.136 0.000 1.294 80 W CA 0.750 58.219 57.345 0.206 0.000 1.402 80 W CB -0.566 28.931 29.460 0.063 0.000 1.126 80 W HN 0.526 nan 8.180 nan 0.000 0.652 81 A N 2.164 124.718 122.820 -0.443 0.000 2.019 81 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 81 A C 2.167 179.488 177.584 -0.439 0.000 1.164 81 A CA 1.324 53.005 52.037 -0.594 0.000 0.644 81 A CB -0.732 17.889 19.000 -0.633 0.000 0.805 81 A HN 0.326 nan 8.150 nan 0.000 0.449 82 R N -1.527 118.607 120.500 -0.610 0.000 2.117 82 R HA -0.213 4.126 4.340 -0.002 0.000 0.243 82 R C 1.738 177.174 176.300 -1.441 0.000 1.143 82 R CA 2.030 57.341 56.100 -1.315 0.000 0.968 82 R CB -0.542 28.682 30.300 -1.793 0.000 0.863 82 R HN 0.735 nan 8.270 nan 0.000 0.444 83 Y N -0.338 119.645 120.300 -0.529 0.000 2.457 83 Y HA 0.012 4.561 4.550 -0.002 0.000 0.292 83 Y C 2.336 178.168 175.900 -0.113 0.000 1.125 83 Y CA 0.598 58.587 58.100 -0.185 0.000 1.254 83 Y CB -0.125 38.354 38.460 0.032 0.000 1.012 83 Y HN 0.107 nan 8.280 nan 0.000 0.555 84 A N -0.314 122.526 122.820 0.035 0.000 2.067 84 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 84 A C 1.840 179.500 177.584 0.126 0.000 1.156 84 A CA 1.603 53.722 52.037 0.136 0.000 0.683 84 A CB -0.374 18.727 19.000 0.167 0.000 0.808 84 A HN 0.408 nan 8.150 nan 0.000 0.455 85 D N -0.960 119.365 120.400 -0.126 0.000 2.165 85 D HA -0.131 4.508 4.640 -0.002 0.000 0.213 85 D C 1.686 178.031 176.300 0.074 0.000 0.983 85 D CA 0.958 54.916 54.000 -0.070 0.000 0.881 85 D CB -0.417 40.168 40.800 -0.359 0.000 1.028 85 D HN 0.446 nan 8.370 nan 0.000 0.457 86 W N 1.086 122.317 121.300 -0.115 0.000 2.341 86 W HA -0.092 4.567 4.660 -0.001 0.000 0.283 86 W C 2.299 178.711 176.519 -0.179 0.000 1.215 86 W CA 0.138 57.372 57.345 -0.185 0.000 1.211 86 W CB -1.515 27.754 29.460 -0.318 0.000 1.131 86 W HN 0.150 nan 8.180 nan 0.000 0.552 87 L N -0.348 120.850 121.223 -0.042 0.000 2.079 87 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 87 L C 1.989 178.610 176.870 -0.415 0.000 1.081 87 L CA 2.084 56.734 54.840 -0.318 0.000 0.752 87 L CB -0.696 40.980 42.059 -0.637 0.000 0.896 87 L HN -0.167 nan 8.230 nan 0.000 0.433 88 F N -1.931 118.079 119.950 0.099 0.000 2.622 88 F HA 0.096 4.622 4.527 -0.002 0.000 0.288 88 F C 2.478 178.336 175.800 0.097 0.000 1.120 88 F CA 0.736 58.789 58.000 0.089 0.000 1.423 88 F CB -1.296 37.751 39.000 0.077 0.000 1.127 88 F HN 0.084 nan 8.300 nan 0.000 0.588 89 T N -2.346 112.372 114.554 0.273 0.000 2.857 89 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 89 T C 2.025 176.807 174.700 0.137 0.000 1.048 89 T CA 1.702 63.927 62.100 0.209 0.000 1.139 89 T CB -1.150 67.855 68.868 0.227 0.000 0.874 89 T HN 0.336 nan 8.240 nan 0.000 0.455 90 T N 0.561 115.166 114.554 0.084 0.000 2.777 90 T HA 0.039 4.388 4.350 -0.002 0.000 0.266 90 T C -0.250 174.576 174.700 0.211 0.000 1.040 90 T CA 0.827 62.981 62.100 0.089 0.000 1.141 90 T CB -1.527 67.252 68.868 -0.149 0.000 0.868 90 T HN 0.362 nan 8.240 nan 0.000 0.444 91 P HA 0.082 nan 4.420 nan 0.000 0.217 91 P C 1.835 179.217 177.300 0.136 0.000 1.151 91 P CA 0.697 63.883 63.100 0.144 0.000 0.828 91 P CB -0.238 31.533 31.700 0.118 0.000 0.788 92 L N -0.955 120.352 121.223 0.139 0.000 2.042 92 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 92 L C 2.831 179.764 176.870 0.105 0.000 1.076 92 L CA 1.363 56.279 54.840 0.127 0.000 0.749 92 L CB -0.990 41.154 42.059 0.142 0.000 0.893 92 L HN -0.103 nan 8.230 nan 0.000 0.432 93 L N -1.123 120.138 121.223 0.063 0.000 2.046 93 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 93 L C 2.470 179.346 176.870 0.010 0.000 1.077 93 L CA 0.726 55.517 54.840 -0.081 0.000 0.747 93 L CB -0.436 41.502 42.059 -0.202 0.000 0.896 93 L HN 0.214 nan 8.230 nan 0.000 0.432 94 L N -0.747 120.512 121.223 0.059 0.000 2.079 94 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 94 L C 2.359 179.335 176.870 0.177 0.000 1.081 94 L CA 1.464 56.335 54.840 0.052 0.000 0.752 94 L CB -1.112 40.971 42.059 0.039 0.000 0.896 94 L HN 0.193 nan 8.230 nan 0.000 0.433 95 L N -0.455 120.864 121.223 0.161 0.000 2.017 95 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 95 L C 2.202 179.191 176.870 0.197 0.000 1.073 95 L CA 1.798 56.734 54.840 0.160 0.000 0.745 95 L CB -0.945 41.179 42.059 0.108 0.000 0.894 95 L HN 0.255 nan 8.230 nan 0.000 0.432 96 D N -0.503 120.047 120.400 0.251 0.000 2.116 96 D HA -0.216 4.423 4.640 -0.002 0.000 0.193 96 D C 2.343 178.919 176.300 0.460 0.000 0.998 96 D CA 1.719 55.962 54.000 0.405 0.000 0.836 96 D CB -0.188 40.925 40.800 0.523 0.000 0.951 96 D HN 0.367 nan 8.370 nan 0.000 0.449 97 L N 0.440 121.940 121.223 0.462 0.000 2.083 97 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 97 L C 2.516 179.644 176.870 0.430 0.000 1.083 97 L CA 1.166 56.316 54.840 0.517 0.000 0.752 97 L CB -0.314 42.068 42.059 0.538 0.000 0.899 97 L HN -0.017 nan 8.230 nan 0.000 0.433 98 A N -0.230 122.868 122.820 0.463 0.000 1.930 98 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 98 A C 2.208 179.725 177.584 -0.112 0.000 1.175 98 A CA 1.236 53.321 52.037 0.080 0.000 0.627 98 A CB -0.508 18.627 19.000 0.225 0.000 0.815 98 A HN 0.373 nan 8.150 nan 0.000 0.443 99 L N -1.230 120.017 121.223 0.040 0.000 2.179 99 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 99 L C 2.428 179.376 176.870 0.130 0.000 1.096 99 L CA 0.428 55.267 54.840 -0.002 0.000 0.779 99 L CB -0.411 41.547 42.059 -0.168 0.000 0.922 99 L HN 0.361 nan 8.230 nan 0.000 0.443 100 L N 0.243 121.613 121.223 0.246 0.000 2.042 100 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 100 L C 2.144 178.974 176.870 -0.067 0.000 1.076 100 L CA 1.900 56.839 54.840 0.165 0.000 0.749 100 L CB -0.254 41.877 42.059 0.120 0.000 0.893 100 L HN 0.225 nan 8.230 nan 0.000 0.432 101 V N -4.380 115.368 119.914 -0.276 0.000 3.621 101 V HA 0.293 4.412 4.120 -0.002 0.000 0.285 101 V C 0.765 176.652 176.094 -0.344 0.000 1.346 101 V CA 0.553 62.607 62.300 -0.409 0.000 1.104 101 V CB -0.539 30.825 31.823 -0.765 0.000 0.913 101 V HN 0.546 nan 8.190 nan 0.000 0.432 102 D N 0.221 120.464 120.400 -0.262 0.000 2.947 102 D HA -0.135 4.504 4.640 -0.002 0.000 0.224 102 D C 0.491 176.630 176.300 -0.268 0.000 1.132 102 D CA 0.756 54.632 54.000 -0.207 0.000 0.801 102 D CB -1.204 39.508 40.800 -0.147 0.000 1.097 102 D HN 1.192 nan 8.370 nan 0.000 0.431 103 A N 0.559 123.129 122.820 -0.416 0.000 2.555 103 A HA 0.283 4.602 4.320 -0.002 0.000 0.233 103 A C 0.558 178.031 177.584 -0.186 0.000 1.060 103 A CA 0.545 52.323 52.037 -0.432 0.000 0.759 103 A CB 0.378 18.978 19.000 -0.666 0.000 0.995 103 A HN 0.360 nan 8.150 nan 0.000 0.506 104 D N 0.830 121.164 120.400 -0.109 0.000 2.329 104 D HA 0.099 4.738 4.640 -0.002 0.000 0.246 104 D C 1.123 177.420 176.300 -0.006 0.000 1.111 104 D CA -0.161 53.811 54.000 -0.046 0.000 0.941 104 D CB 0.868 41.654 40.800 -0.023 0.000 1.169 104 D HN 0.736 nan 8.370 nan 0.000 0.441 105 Q N 1.250 121.051 119.800 0.000 0.000 2.096 105 Q HA -0.188 4.151 4.340 -0.002 0.000 0.208 105 Q C 1.916 177.942 176.000 0.043 0.000 0.993 105 Q CA 2.159 57.974 55.803 0.019 0.000 0.862 105 Q CB -0.349 28.396 28.738 0.012 0.000 0.915 105 Q HN 0.731 nan 8.270 nan 0.000 0.416 106 G N -0.977 107.849 108.800 0.044 0.000 2.418 106 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 106 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 106 G C 1.337 176.295 174.900 0.097 0.000 1.158 106 G CA 1.263 46.400 45.100 0.061 0.000 0.771 106 G HN 0.375 nan 8.290 nan 0.000 0.545 107 T N 1.224 115.844 114.554 0.111 0.000 2.746 107 T HA -0.030 4.319 4.350 -0.002 0.000 0.267 107 T C 2.383 177.207 174.700 0.207 0.000 1.039 107 T CA 0.926 63.134 62.100 0.179 0.000 1.142 107 T CB -0.120 68.871 68.868 0.205 0.000 0.866 107 T HN 0.251 nan 8.240 nan 0.000 0.444 108 I N 0.524 121.195 120.570 0.168 0.000 2.202 108 I HA -0.107 4.062 4.170 -0.002 0.000 0.242 108 I C 2.417 178.614 176.117 0.133 0.000 1.091 108 I CA 0.981 62.381 61.300 0.166 0.000 1.368 108 I CB -0.321 37.748 38.000 0.116 0.000 1.058 108 I HN 0.190 nan 8.210 nan 0.000 0.410 109 L N 0.587 121.874 121.223 0.105 0.000 1.989 109 L HA -0.268 4.071 4.340 -0.002 0.000 0.211 109 L C 2.811 179.743 176.870 0.103 0.000 1.071 109 L CA 1.944 56.836 54.840 0.088 0.000 0.749 109 L CB -0.532 41.566 42.059 0.066 0.000 0.890 109 L HN 0.280 nan 8.230 nan 0.000 0.431 110 A N -0.447 122.450 122.820 0.127 0.000 1.933 110 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 110 A C 2.202 179.927 177.584 0.235 0.000 1.175 110 A CA 1.343 53.474 52.037 0.157 0.000 0.628 110 A CB -0.619 18.507 19.000 0.209 0.000 0.814 110 A HN 0.445 nan 8.150 nan 0.000 0.444 111 L N -0.666 120.691 121.223 0.222 0.000 2.046 111 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 111 L C 2.543 179.506 176.870 0.155 0.000 1.077 111 L CA 1.226 56.179 54.840 0.187 0.000 0.747 111 L CB -0.341 41.776 42.059 0.097 0.000 0.896 111 L HN 0.280 nan 8.230 nan 0.000 0.432 112 V N -0.380 119.611 119.914 0.128 0.000 2.379 112 V HA -0.154 3.965 4.120 -0.002 0.000 0.245 112 V C 2.567 178.714 176.094 0.088 0.000 1.044 112 V CA 1.767 64.131 62.300 0.106 0.000 1.036 112 V CB -0.991 30.889 31.823 0.095 0.000 0.664 112 V HN 0.565 nan 8.190 nan 0.000 0.453 113 G N -0.131 108.718 108.800 0.081 0.000 2.446 113 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 113 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 113 G C 1.801 176.731 174.900 0.050 0.000 1.168 113 G CA 1.113 46.244 45.100 0.050 0.000 0.771 113 G HN 0.589 nan 8.290 nan 0.000 0.551 114 A N 0.744 123.617 122.820 0.087 0.000 1.883 114 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 114 A C 2.138 179.785 177.584 0.105 0.000 1.186 114 A CA 2.189 54.290 52.037 0.105 0.000 0.624 114 A CB -0.650 18.533 19.000 0.306 0.000 0.822 114 A HN 0.360 nan 8.150 nan 0.000 0.444 115 D N -0.534 119.939 120.400 0.122 0.000 2.123 115 D HA -0.110 4.529 4.640 -0.002 0.000 0.196 115 D C 2.086 178.416 176.300 0.049 0.000 0.992 115 D CA 1.570 55.633 54.000 0.105 0.000 0.833 115 D CB -0.410 40.467 40.800 0.128 0.000 0.954 115 D HN 0.365 nan 8.370 nan 0.000 0.455 116 G N 1.159 109.982 108.800 0.038 0.000 2.459 116 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 116 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 116 G C 1.996 176.900 174.900 0.006 0.000 1.183 116 G CA 0.736 45.841 45.100 0.008 0.000 0.776 116 G HN 0.335 nan 8.290 nan 0.000 0.552 117 I N 0.454 121.032 120.570 0.014 0.000 2.118 117 I HA -0.281 3.888 4.170 -0.002 0.000 0.241 117 I C 2.830 178.956 176.117 0.016 0.000 1.070 117 I CA 1.793 63.101 61.300 0.013 0.000 1.327 117 I CB -0.255 37.750 38.000 0.008 0.000 1.034 117 I HN 0.250 nan 8.210 nan 0.000 0.405 118 M N 0.620 120.230 119.600 0.017 0.000 2.106 118 M HA -0.262 4.217 4.480 -0.002 0.000 0.259 118 M C 2.134 178.443 176.300 0.015 0.000 1.068 118 M CA 2.055 57.354 55.300 -0.003 0.000 1.100 118 M CB -0.020 32.576 32.600 -0.005 0.000 1.351 118 M HN 0.141 nan 8.290 nan 0.000 0.404 119 I N -0.215 120.378 120.570 0.039 0.000 2.617 119 I HA -0.050 4.119 4.170 -0.002 0.000 0.256 119 I C 2.566 178.747 176.117 0.107 0.000 1.167 119 I CA 1.281 62.660 61.300 0.132 0.000 1.469 119 I CB -2.004 36.060 38.000 0.108 0.000 1.098 119 I HN 0.421 nan 8.210 nan 0.000 0.436 120 G N 1.276 110.083 108.800 0.011 0.000 2.404 120 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.213 120 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.213 120 G C 1.732 176.558 174.900 -0.123 0.000 1.189 120 G CA 1.371 46.432 45.100 -0.064 0.000 0.796 120 G HN 0.428 nan 8.290 nan 0.000 0.532 121 T N -0.584 113.940 114.554 -0.051 0.000 2.788 121 T HA 0.026 4.375 4.350 -0.002 0.000 0.268 121 T C 2.440 177.120 174.700 -0.034 0.000 1.044 121 T CA 1.686 63.776 62.100 -0.015 0.000 1.139 121 T CB -0.767 68.234 68.868 0.222 0.000 0.867 121 T HN 0.256 nan 8.240 nan 0.000 0.454 122 G N 1.768 110.572 108.800 0.007 0.000 2.459 122 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.217 122 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.217 122 G C 1.458 176.344 174.900 -0.023 0.000 1.183 122 G CA 1.061 46.206 45.100 0.074 0.000 0.776 122 G HN 0.486 nan 8.290 nan 0.000 0.552 123 L N 0.743 121.770 121.223 -0.326 0.000 2.017 123 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 123 L C 2.961 179.582 176.870 -0.415 0.000 1.073 123 L CA 1.469 55.871 54.840 -0.730 0.000 0.745 123 L CB -0.603 41.108 42.059 -0.579 0.000 0.894 123 L HN 0.087 nan 8.230 nan 0.000 0.432 124 V N 0.269 119.930 119.914 -0.421 0.000 2.324 124 V HA -0.285 3.834 4.120 -0.002 0.000 0.250 124 V C 2.610 178.415 176.094 -0.481 0.000 1.060 124 V CA 1.957 63.901 62.300 -0.592 0.000 1.042 124 V CB -1.661 29.527 31.823 -1.058 0.000 0.650 124 V HN 0.664 nan 8.190 nan 0.000 0.450 125 G N -0.616 108.042 108.800 -0.237 0.000 2.418 125 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 125 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 125 G C 1.683 176.730 174.900 0.245 0.000 1.158 125 G CA 0.903 46.103 45.100 0.166 0.000 0.771 125 G HN 0.640 nan 8.290 nan 0.000 0.545 126 A N -0.038 122.932 122.820 0.250 0.000 2.121 126 A HA 0.268 4.587 4.320 -0.002 0.000 0.218 126 A C 2.230 179.795 177.584 -0.031 0.000 1.154 126 A CA 0.806 52.919 52.037 0.127 0.000 0.679 126 A CB -0.175 18.890 19.000 0.107 0.000 0.795 126 A HN 0.380 nan 8.150 nan 0.000 0.458 127 L N -1.028 120.136 121.223 -0.097 0.000 2.513 127 L HA 0.059 4.398 4.340 -0.002 0.000 0.222 127 L C 0.505 177.336 176.870 -0.064 0.000 1.096 127 L CA -0.088 54.691 54.840 -0.102 0.000 0.857 127 L CB -0.258 41.691 42.059 -0.184 0.000 1.026 127 L HN 0.096 nan 8.230 nan 0.000 0.469 128 T N 0.775 115.292 114.554 -0.062 0.000 2.934 128 T HA -0.024 4.325 4.350 -0.002 0.000 0.306 128 T C 1.147 175.862 174.700 0.025 0.000 1.042 128 T CA 0.398 62.507 62.100 0.015 0.000 1.145 128 T CB 1.070 70.017 68.868 0.130 0.000 0.982 128 T HN 0.209 nan 8.240 nan 0.000 0.544 129 K N 1.389 121.845 120.400 0.092 0.000 2.284 129 K HA 0.124 4.443 4.320 -0.002 0.000 0.198 129 K C 0.399 177.085 176.600 0.143 0.000 1.048 129 K CA 0.261 56.626 56.287 0.129 0.000 0.987 129 K CB 0.439 33.003 32.500 0.105 0.000 0.800 129 K HN 0.319 nan 8.250 nan 0.000 0.486 130 V N 2.602 122.602 119.914 0.144 0.000 2.408 130 V HA -0.048 4.071 4.120 -0.002 0.000 0.267 130 V C 0.840 176.989 176.094 0.091 0.000 1.047 130 V CA -0.198 62.158 62.300 0.094 0.000 0.937 130 V CB 0.451 32.282 31.823 0.013 0.000 0.999 130 V HN 0.182 nan 8.190 nan 0.000 0.472 131 Y N 4.666 124.968 120.300 0.002 0.000 2.081 131 Y HA -0.302 4.248 4.550 -0.001 0.000 0.280 131 Y C 2.729 178.646 175.900 0.027 0.000 1.163 131 Y CA 2.186 60.281 58.100 -0.010 0.000 1.135 131 Y CB -0.510 38.050 38.460 0.167 0.000 0.970 131 Y HN 0.781 nan 8.280 nan 0.000 0.498 132 S N -0.898 114.932 115.700 0.218 0.000 2.383 132 S HA -0.244 4.225 4.470 -0.002 0.000 0.229 132 S C 1.896 176.660 174.600 0.273 0.000 1.030 132 S CA 1.517 59.841 58.200 0.206 0.000 1.002 132 S CB -1.249 61.924 63.200 -0.044 0.000 0.829 132 S HN 0.425 nan 8.310 nan 0.000 0.467 133 Y N 2.288 122.701 120.300 0.188 0.000 2.421 133 Y HA 0.198 4.747 4.550 -0.002 0.000 0.292 133 Y C 2.577 178.594 175.900 0.194 0.000 1.136 133 Y CA -0.111 58.073 58.100 0.139 0.000 1.255 133 Y CB -0.708 37.843 38.460 0.150 0.000 0.991 133 Y HN 0.271 nan 8.280 nan 0.000 0.552 134 R N -0.902 119.735 120.500 0.228 0.000 2.081 134 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 134 R C 1.744 178.104 176.300 0.100 0.000 1.131 134 R CA 1.765 57.914 56.100 0.082 0.000 0.960 134 R CB -0.588 29.483 30.300 -0.381 0.000 0.856 134 R HN 0.268 nan 8.270 nan 0.000 0.436 135 F N -0.327 119.840 119.950 0.361 0.000 2.456 135 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 135 F C 2.206 178.205 175.800 0.333 0.000 1.104 135 F CA 0.392 58.596 58.000 0.339 0.000 1.435 135 F CB -0.417 38.691 39.000 0.179 0.000 1.078 135 F HN -0.215 nan 8.300 nan 0.000 0.546 136 V N -1.007 119.101 119.914 0.323 0.000 2.270 136 V HA -0.289 3.830 4.120 -0.002 0.000 0.245 136 V C 2.082 178.175 176.094 -0.001 0.000 1.043 136 V CA 1.721 64.070 62.300 0.082 0.000 1.014 136 V CB -0.781 30.958 31.823 -0.140 0.000 0.645 136 V HN 0.397 nan 8.190 nan 0.000 0.447 137 W N -1.077 120.296 121.300 0.122 0.000 2.335 137 W HA -0.226 4.434 4.660 -0.001 0.000 0.311 137 W C 2.467 178.973 176.519 -0.022 0.000 1.213 137 W CA 1.322 58.688 57.345 0.034 0.000 1.274 137 W CB -0.630 28.850 29.460 0.034 0.000 1.148 137 W HN 0.397 nan 8.180 nan 0.000 0.498 138 W N 1.305 122.607 121.300 0.003 0.000 2.338 138 W HA -0.283 4.376 4.660 -0.002 0.000 0.304 138 W C 2.328 178.769 176.519 -0.130 0.000 1.212 138 W CA 2.976 60.127 57.345 -0.323 0.000 1.264 138 W CB -0.742 28.409 29.460 -0.514 0.000 1.142 138 W HN -0.119 nan 8.180 nan 0.000 0.512 139 A N 0.583 123.421 122.820 0.029 0.000 1.908 139 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 139 A C 2.043 179.475 177.584 -0.253 0.000 1.181 139 A CA 2.244 54.168 52.037 -0.189 0.000 0.627 139 A CB -1.057 17.993 19.000 0.083 0.000 0.818 139 A HN 0.433 nan 8.150 nan 0.000 0.445 140 I N -0.967 119.526 120.570 -0.129 0.000 2.202 140 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 140 I C 2.795 178.837 176.117 -0.125 0.000 1.091 140 I CA 1.439 62.682 61.300 -0.096 0.000 1.368 140 I CB -0.490 37.500 38.000 -0.017 0.000 1.058 140 I HN 0.399 nan 8.210 nan 0.000 0.410 141 S N 0.471 116.082 115.700 -0.149 0.000 2.365 141 S HA -0.215 4.254 4.470 -0.002 0.000 0.225 141 S C 2.086 176.524 174.600 -0.269 0.000 1.039 141 S CA 2.434 60.525 58.200 -0.182 0.000 1.033 141 S CB -0.388 62.681 63.200 -0.220 0.000 0.887 141 S HN 0.452 nan 8.310 nan 0.000 0.447 142 T N 1.927 116.186 114.554 -0.491 0.000 2.746 142 T HA 0.030 4.379 4.350 -0.002 0.000 0.267 142 T C 2.081 176.639 174.700 -0.237 0.000 1.039 142 T CA 1.280 63.101 62.100 -0.466 0.000 1.142 142 T CB -0.714 67.650 68.868 -0.839 0.000 0.866 142 T HN 0.530 nan 8.240 nan 0.000 0.444 143 A N 1.480 124.175 122.820 -0.208 0.000 1.933 143 A HA 0.130 4.449 4.320 -0.002 0.000 0.218 143 A C 2.632 180.201 177.584 -0.025 0.000 1.175 143 A CA 1.820 53.797 52.037 -0.100 0.000 0.628 143 A CB -1.046 17.896 19.000 -0.096 0.000 0.814 143 A HN 0.512 nan 8.150 nan 0.000 0.444 144 A N -0.578 122.223 122.820 -0.031 0.000 1.930 144 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 144 A C 2.255 179.904 177.584 0.108 0.000 1.175 144 A CA 1.801 53.864 52.037 0.042 0.000 0.627 144 A CB -0.527 18.481 19.000 0.014 0.000 0.815 144 A HN 0.663 nan 8.150 nan 0.000 0.443 145 M N -0.493 119.134 119.600 0.045 0.000 2.117 145 M HA -0.090 4.389 4.480 -0.002 0.000 0.262 145 M C 1.772 178.136 176.300 0.108 0.000 1.065 145 M CA 1.651 57.011 55.300 0.099 0.000 1.114 145 M CB -0.281 32.348 32.600 0.048 0.000 1.361 145 M HN 0.387 nan 8.290 nan 0.000 0.408 146 L N -0.652 120.614 121.223 0.071 0.000 2.093 146 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 146 L C 2.596 179.538 176.870 0.120 0.000 1.085 146 L CA 1.312 56.200 54.840 0.080 0.000 0.755 146 L CB -1.041 41.047 42.059 0.048 0.000 0.904 146 L HN 0.405 nan 8.230 nan 0.000 0.435 147 Y N 1.045 121.363 120.300 0.030 0.000 2.097 147 Y HA -0.281 4.268 4.550 -0.002 0.000 0.282 147 Y C 2.371 178.325 175.900 0.090 0.000 1.152 147 Y CA 1.550 59.670 58.100 0.033 0.000 1.136 147 Y CB -0.383 38.071 38.460 -0.010 0.000 0.975 147 Y HN -0.019 nan 8.280 nan 0.000 0.498 148 I N 0.115 120.626 120.570 -0.098 0.000 2.151 148 I HA -0.380 3.789 4.170 -0.002 0.000 0.243 148 I C 2.428 178.414 176.117 -0.218 0.000 1.080 148 I CA 1.728 62.911 61.300 -0.195 0.000 1.339 148 I CB -0.502 37.504 38.000 0.010 0.000 1.039 148 I HN 0.299 nan 8.210 nan 0.000 0.409 149 L N -1.080 120.087 121.223 -0.093 0.000 2.141 149 L HA -0.235 4.104 4.340 -0.002 0.000 0.209 149 L C 2.594 179.471 176.870 0.012 0.000 1.094 149 L CA 1.300 56.091 54.840 -0.082 0.000 0.763 149 L CB -0.750 41.295 42.059 -0.022 0.000 0.908 149 L HN 0.270 nan 8.230 nan 0.000 0.437 150 Y N 0.511 120.782 120.300 -0.049 0.000 2.089 150 Y HA -0.257 4.292 4.550 -0.002 0.000 0.282 150 Y C 2.519 178.464 175.900 0.075 0.000 1.139 150 Y CA 1.824 59.970 58.100 0.076 0.000 1.123 150 Y CB -0.207 38.230 38.460 -0.038 0.000 0.980 150 Y HN -0.201 nan 8.280 nan 0.000 0.493 151 V N 0.012 119.945 119.914 0.033 0.000 2.282 151 V HA -0.346 3.773 4.120 -0.002 0.000 0.249 151 V C 2.341 178.372 176.094 -0.105 0.000 1.057 151 V CA 1.908 64.173 62.300 -0.058 0.000 1.032 151 V CB -0.891 30.739 31.823 -0.321 0.000 0.645 151 V HN 0.382 nan 8.190 nan 0.000 0.447 152 L N -1.375 119.689 121.223 -0.265 0.000 2.083 152 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 152 L C 2.039 178.942 176.870 0.055 0.000 1.083 152 L CA 1.954 56.631 54.840 -0.272 0.000 0.752 152 L CB -0.851 41.012 42.059 -0.326 0.000 0.899 152 L HN 0.351 nan 8.230 nan 0.000 0.433 153 F N -1.755 118.124 119.950 -0.119 0.000 2.094 153 F HA -0.172 4.355 4.527 -0.002 0.000 0.291 153 F C 2.161 177.800 175.800 -0.268 0.000 1.109 153 F CA 1.218 59.108 58.000 -0.184 0.000 1.221 153 F CB -0.151 38.708 39.000 -0.236 0.000 1.014 153 F HN -0.034 nan 8.300 nan 0.000 0.473 154 F N 0.174 119.997 119.950 -0.211 0.000 2.118 154 F HA 0.075 4.601 4.527 -0.002 0.000 0.293 154 F C 2.495 178.243 175.800 -0.088 0.000 1.102 154 F CA 1.242 59.090 58.000 -0.252 0.000 1.247 154 F CB -1.283 37.463 39.000 -0.423 0.000 1.017 154 F HN 0.019 nan 8.300 nan 0.000 0.475 155 G N 0.145 109.054 108.800 0.182 0.000 2.770 155 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.212 155 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.212 155 G C 1.438 176.480 174.900 0.237 0.000 1.357 155 G CA 0.715 45.947 45.100 0.221 0.000 0.837 155 G HN 0.105 nan 8.290 nan 0.000 0.610 156 F N 1.483 121.407 119.950 -0.043 0.000 2.039 156 F HA -0.202 4.324 4.527 -0.002 0.000 0.296 156 F C 3.225 178.923 175.800 -0.171 0.000 1.119 156 F CA 1.815 59.712 58.000 -0.172 0.000 1.211 156 F CB -1.343 37.556 39.000 -0.168 0.000 0.956 156 F HN 0.115 nan 8.300 nan 0.000 0.496 157 T N -0.854 113.907 114.554 0.346 0.000 2.649 157 T HA -0.320 4.029 4.350 -0.002 0.000 0.268 157 T C 2.286 177.009 174.700 0.039 0.000 1.036 157 T CA 2.030 64.328 62.100 0.331 0.000 1.157 157 T CB -0.832 67.989 68.868 -0.079 0.000 0.861 157 T HN 0.337 nan 8.240 nan 0.000 0.445 158 S N 0.386 116.065 115.700 -0.034 0.000 2.359 158 S HA -0.131 4.338 4.470 -0.002 0.000 0.224 158 S C 2.023 176.587 174.600 -0.060 0.000 1.035 158 S CA 1.611 59.781 58.200 -0.051 0.000 1.018 158 S CB -0.257 62.929 63.200 -0.023 0.000 0.876 158 S HN 0.470 nan 8.310 nan 0.000 0.448 159 K N 0.184 120.528 120.400 -0.093 0.000 2.365 159 K HA 0.180 4.499 4.320 -0.002 0.000 0.199 159 K C 1.701 178.194 176.600 -0.179 0.000 1.045 159 K CA 0.705 56.904 56.287 -0.147 0.000 0.962 159 K CB -0.234 32.135 32.500 -0.219 0.000 0.759 159 K HN 0.435 nan 8.250 nan 0.000 0.469 160 A N 0.695 123.405 122.820 -0.183 0.000 2.235 160 A HA -0.023 4.296 4.320 -0.002 0.000 0.208 160 A C 1.005 178.559 177.584 -0.050 0.000 1.172 160 A CA 0.659 52.607 52.037 -0.149 0.000 0.786 160 A CB 0.029 18.982 19.000 -0.078 0.000 0.804 160 A HN 0.181 nan 8.150 nan 0.000 0.479 161 E N 0.134 120.304 120.200 -0.050 0.000 2.489 161 E HA -0.018 4.331 4.350 -0.002 0.000 0.193 161 E C 1.387 177.963 176.600 -0.040 0.000 1.057 161 E CA 0.868 57.247 56.400 -0.036 0.000 0.866 161 E CB -0.060 29.618 29.700 -0.037 0.000 0.916 161 E HN 0.704 nan 8.360 nan 0.000 0.500 162 S N -0.965 114.703 115.700 -0.053 0.000 2.540 162 S HA 0.196 4.665 4.470 -0.002 0.000 0.218 162 S C 0.990 175.564 174.600 -0.044 0.000 0.977 162 S CA -0.343 57.828 58.200 -0.048 0.000 0.918 162 S CB 0.233 63.398 63.200 -0.058 0.000 0.806 162 S HN -0.072 nan 8.310 nan 0.000 0.496 163 M N 1.532 121.105 119.600 -0.044 0.000 2.679 163 M HA 0.550 5.029 4.480 -0.002 0.000 0.287 163 M C 0.274 176.562 176.300 -0.020 0.000 1.202 163 M CA -0.591 54.689 55.300 -0.033 0.000 0.911 163 M CB 0.255 32.831 32.600 -0.040 0.000 1.556 163 M HN 0.007 nan 8.290 nan 0.000 0.511 164 R N 1.708 122.200 120.500 -0.013 0.000 2.643 164 R HA 0.165 4.504 4.340 -0.002 0.000 0.270 164 R C -1.511 174.784 176.300 -0.009 0.000 1.061 164 R CA -1.419 54.675 56.100 -0.011 0.000 1.107 164 R CB -0.244 30.051 30.300 -0.008 0.000 0.999 164 R HN 0.392 nan 8.270 nan 0.000 0.460 165 P HA -0.233 nan 4.420 nan 0.000 0.216 165 P C 0.921 178.216 177.300 -0.009 0.000 1.150 165 P CA 1.340 64.433 63.100 -0.010 0.000 0.843 165 P CB 0.379 32.071 31.700 -0.014 0.000 0.787 166 E N 0.652 120.845 120.200 -0.012 0.000 2.110 166 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 166 E C 1.849 178.442 176.600 -0.012 0.000 0.988 166 E CA 1.337 57.727 56.400 -0.016 0.000 0.804 166 E CB -1.349 28.340 29.700 -0.018 0.000 0.745 166 E HN 0.052 nan 8.360 nan 0.000 0.458 167 V N 0.833 120.745 119.914 -0.003 0.000 2.323 167 V HA -0.102 4.017 4.120 -0.002 0.000 0.244 167 V C 2.461 178.584 176.094 0.049 0.000 1.041 167 V CA 1.651 63.954 62.300 0.005 0.000 1.025 167 V CB -0.964 30.857 31.823 -0.003 0.000 0.656 167 V HN 0.451 nan 8.190 nan 0.000 0.451 168 A N 0.876 123.725 122.820 0.050 0.000 1.972 168 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 168 A C 2.510 180.144 177.584 0.084 0.000 1.169 168 A CA 2.128 54.231 52.037 0.109 0.000 0.635 168 A CB -0.621 18.412 19.000 0.056 0.000 0.810 168 A HN 0.671 nan 8.150 nan 0.000 0.446 169 S N -0.726 114.986 115.700 0.020 0.000 2.345 169 S HA -0.159 4.310 4.470 -0.002 0.000 0.220 169 S C 1.900 176.474 174.600 -0.042 0.000 1.031 169 S CA 1.832 60.020 58.200 -0.021 0.000 0.996 169 S CB -1.357 61.827 63.200 -0.027 0.000 0.882 169 S HN 0.446 nan 8.310 nan 0.000 0.445 170 T N 2.110 116.644 114.554 -0.034 0.000 2.699 170 T HA -0.079 4.270 4.350 -0.002 0.000 0.268 170 T C 1.339 175.996 174.700 -0.071 0.000 1.036 170 T CA 1.662 63.719 62.100 -0.072 0.000 1.147 170 T CB -0.638 68.177 68.868 -0.088 0.000 0.862 170 T HN 0.450 nan 8.240 nan 0.000 0.446 171 F N 3.355 123.245 119.950 -0.100 0.000 2.102 171 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 171 F C 2.354 178.125 175.800 -0.048 0.000 1.105 171 F CA 1.465 59.425 58.000 -0.066 0.000 1.239 171 F CB -0.474 38.508 39.000 -0.031 0.000 0.991 171 F HN -0.018 nan 8.300 nan 0.000 0.474 172 K N 0.870 120.965 120.400 -0.508 0.000 2.074 172 K HA -0.154 4.165 4.320 -0.002 0.000 0.209 172 K C 1.938 178.313 176.600 -0.375 0.000 1.048 172 K CA 2.156 58.126 56.287 -0.529 0.000 0.926 172 K CB -1.384 30.967 32.500 -0.247 0.000 0.713 172 K HN 0.325 nan 8.250 nan 0.000 0.444 173 V N 2.389 122.153 119.914 -0.249 0.000 2.255 173 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 173 V C 2.759 178.743 176.094 -0.184 0.000 1.051 173 V CA 1.784 63.980 62.300 -0.172 0.000 1.018 173 V CB -0.426 31.316 31.823 -0.136 0.000 0.641 173 V HN 0.271 nan 8.190 nan 0.000 0.445 174 L N -0.406 120.674 121.223 -0.239 0.000 2.012 174 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 174 L C 2.776 179.586 176.870 -0.100 0.000 1.073 174 L CA 2.107 56.830 54.840 -0.196 0.000 0.748 174 L CB -0.732 41.172 42.059 -0.258 0.000 0.891 174 L HN 0.318 nan 8.230 nan 0.000 0.431 175 R N 0.766 121.053 120.500 -0.355 0.000 2.083 175 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 175 R C 1.915 178.112 176.300 -0.171 0.000 1.137 175 R CA 2.119 58.017 56.100 -0.336 0.000 0.951 175 R CB -0.333 29.529 30.300 -0.730 0.000 0.851 175 R HN 0.510 nan 8.270 nan 0.000 0.434 176 N N -0.419 118.182 118.700 -0.164 0.000 2.120 176 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 176 N C 1.821 177.317 175.510 -0.024 0.000 1.024 176 N CA 1.292 54.299 53.050 -0.072 0.000 0.852 176 N CB 0.024 38.471 38.487 -0.068 0.000 1.003 176 N HN 0.024 nan 8.380 nan 0.000 0.424 177 V N 1.079 120.993 119.914 0.000 0.000 2.343 177 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 177 V C 2.165 178.335 176.094 0.126 0.000 1.051 177 V CA 1.721 64.068 62.300 0.078 0.000 1.036 177 V CB -0.713 31.181 31.823 0.118 0.000 0.654 177 V HN 0.409 nan 8.190 nan 0.000 0.451 178 T N -0.074 114.527 114.554 0.079 0.000 2.708 178 T HA -0.169 4.180 4.350 -0.002 0.000 0.266 178 T C 1.967 176.615 174.700 -0.087 0.000 1.037 178 T CA 1.673 63.735 62.100 -0.062 0.000 1.146 178 T CB -0.301 68.364 68.868 -0.338 0.000 0.865 178 T HN 0.283 nan 8.240 nan 0.000 0.435 179 V N 1.336 121.194 119.914 -0.094 0.000 2.392 179 V HA -0.161 3.958 4.120 -0.002 0.000 0.249 179 V C 2.632 178.758 176.094 0.053 0.000 1.059 179 V CA 1.413 63.684 62.300 -0.049 0.000 1.051 179 V CB -0.714 31.059 31.823 -0.083 0.000 0.658 179 V HN 0.326 nan 8.190 nan 0.000 0.455 180 V N -0.648 119.308 119.914 0.070 0.000 2.407 180 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 180 V C 2.213 178.406 176.094 0.165 0.000 1.041 180 V CA 1.604 63.958 62.300 0.090 0.000 1.040 180 V CB -0.386 31.474 31.823 0.062 0.000 0.671 180 V HN 0.415 nan 8.190 nan 0.000 0.455 181 L N -1.774 119.599 121.223 0.250 0.000 2.027 181 L HA -0.144 4.195 4.340 -0.002 0.000 0.206 181 L C 2.508 179.684 176.870 0.509 0.000 1.074 181 L CA 1.730 56.776 54.840 0.343 0.000 0.745 181 L CB -0.584 41.723 42.059 0.413 0.000 0.898 181 L HN 0.385 nan 8.230 nan 0.000 0.433 182 W N 0.403 121.811 121.300 0.180 0.000 2.355 182 W HA -0.155 4.505 4.660 -0.001 0.000 0.309 182 W C 2.943 179.575 176.519 0.188 0.000 1.206 182 W CA 1.128 58.561 57.345 0.147 0.000 1.284 182 W CB -1.179 28.268 29.460 -0.023 0.000 1.145 182 W HN 0.005 nan 8.180 nan 0.000 0.502 183 S N 0.006 115.909 115.700 0.339 0.000 2.407 183 S HA -0.247 4.222 4.470 -0.002 0.000 0.235 183 S C 1.915 176.632 174.600 0.195 0.000 1.036 183 S CA 1.694 60.020 58.200 0.209 0.000 1.013 183 S CB -0.713 62.566 63.200 0.132 0.000 0.820 183 S HN 0.271 nan 8.310 nan 0.000 0.476 184 A N -0.502 122.429 122.820 0.185 0.000 2.067 184 A HA 0.068 4.387 4.320 -0.002 0.000 0.217 184 A C 1.679 179.310 177.584 0.078 0.000 1.156 184 A CA 0.669 52.755 52.037 0.082 0.000 0.683 184 A CB -0.580 18.405 19.000 -0.025 0.000 0.808 184 A HN 0.540 nan 8.150 nan 0.000 0.455 185 Y N 0.844 121.199 120.300 0.092 0.000 2.145 185 Y HA -0.114 4.435 4.550 -0.002 0.000 0.286 185 Y C 0.033 176.116 175.900 0.305 0.000 1.145 185 Y CA 2.056 60.253 58.100 0.162 0.000 1.148 185 Y CB -1.310 37.102 38.460 -0.081 0.000 0.981 185 Y HN 0.311 nan 8.280 nan 0.000 0.507 186 P HA -0.152 nan 4.420 nan 0.000 0.216 186 P C 1.736 179.475 177.300 0.731 0.000 1.150 186 P CA 1.763 65.204 63.100 0.567 0.000 0.837 186 P CB -0.046 31.817 31.700 0.271 0.000 0.786 187 V N 0.258 120.443 119.914 0.450 0.000 2.307 187 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 187 V C 2.880 179.113 176.094 0.232 0.000 1.045 187 V CA 1.642 64.129 62.300 0.313 0.000 1.024 187 V CB -1.202 30.732 31.823 0.185 0.000 0.651 187 V HN -0.069 nan 8.190 nan 0.000 0.449 188 V N -1.124 118.885 119.914 0.158 0.000 2.255 188 V HA -0.326 3.793 4.120 -0.002 0.000 0.247 188 V C 2.029 178.243 176.094 0.201 0.000 1.051 188 V CA 2.505 64.797 62.300 -0.013 0.000 1.018 188 V CB -0.855 30.713 31.823 -0.425 0.000 0.641 188 V HN 0.761 nan 8.190 nan 0.000 0.445 189 W N 0.098 121.558 121.300 0.266 0.000 2.338 189 W HA -0.256 4.403 4.660 -0.001 0.000 0.304 189 W C 2.285 178.906 176.519 0.171 0.000 1.212 189 W CA 1.794 59.365 57.345 0.377 0.000 1.264 189 W CB -0.114 29.694 29.460 0.580 0.000 1.142 189 W HN 0.199 nan 8.180 nan 0.000 0.512 190 L N 1.016 122.566 121.223 0.545 0.000 2.093 190 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 190 L C 2.161 179.122 176.870 0.152 0.000 1.085 190 L CA 2.027 56.988 54.840 0.202 0.000 0.755 190 L CB -0.538 41.440 42.059 -0.134 0.000 0.904 190 L HN 0.255 nan 8.230 nan 0.000 0.435 191 I N -3.682 116.959 120.570 0.117 0.000 3.883 191 I HA 0.387 4.556 4.170 -0.002 0.000 0.326 191 I C 1.102 177.255 176.117 0.060 0.000 1.283 191 I CA 0.053 61.396 61.300 0.071 0.000 1.161 191 I CB -0.648 37.374 38.000 0.037 0.000 1.012 191 I HN 0.078 nan 8.210 nan 0.000 0.421 192 G N 0.706 109.541 108.800 0.059 0.000 2.641 192 G HA2 0.239 4.198 3.960 -0.002 0.000 0.239 192 G HA3 0.239 4.198 3.960 -0.002 0.000 0.239 192 G C 0.514 175.426 174.900 0.019 0.000 1.402 192 G CA 0.078 45.196 45.100 0.029 0.000 1.046 192 G HN 0.125 nan 8.290 nan 0.000 0.565 193 S N -0.106 115.604 115.700 0.016 0.000 2.399 193 S HA -0.091 4.379 4.470 -0.002 0.000 0.231 193 S C 2.087 176.669 174.600 -0.029 0.000 1.022 193 S CA 1.781 59.992 58.200 0.019 0.000 0.983 193 S CB -0.159 63.072 63.200 0.051 0.000 0.803 193 S HN 0.585 nan 8.310 nan 0.000 0.480 194 E N 0.620 120.638 120.200 -0.303 0.000 2.371 194 E HA 0.189 4.538 4.350 -0.002 0.000 0.194 194 E C 1.500 177.612 176.600 -0.813 0.000 1.012 194 E CA 0.601 56.560 56.400 -0.734 0.000 0.860 194 E CB -0.234 28.432 29.700 -1.724 0.000 0.811 194 E HN 0.458 nan 8.360 nan 0.000 0.502 195 G N 0.090 108.673 108.800 -0.362 0.000 3.345 195 G HA2 0.367 4.326 3.960 -0.002 0.000 0.202 195 G HA3 0.367 4.326 3.960 -0.002 0.000 0.202 195 G C 0.984 176.141 174.900 0.428 0.000 1.740 195 G CA 0.004 45.137 45.100 0.056 0.000 0.806 195 G HN 0.183 nan 8.290 nan 0.000 0.718 196 A N -0.521 122.525 122.820 0.376 0.000 2.209 196 A HA 0.400 4.719 4.320 -0.002 0.000 0.212 196 A C 1.969 179.706 177.584 0.255 0.000 1.158 196 A CA 1.521 53.751 52.037 0.322 0.000 0.742 196 A CB -0.950 18.131 19.000 0.135 0.000 0.790 196 A HN 2.174 nan 8.150 nan 0.000 0.472 197 G N -0.530 108.389 108.800 0.199 0.000 2.283 197 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.280 197 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.280 197 G C 0.684 175.635 174.900 0.086 0.000 1.029 197 G CA 0.768 45.944 45.100 0.126 0.000 0.840 197 G HN 0.506 nan 8.290 nan 0.000 0.505 198 I N -1.041 119.572 120.570 0.073 0.000 2.339 198 I HA 0.020 4.190 4.170 -0.002 0.000 0.245 198 I C 1.413 177.546 176.117 0.028 0.000 1.096 198 I CA 0.620 61.947 61.300 0.045 0.000 1.408 198 I CB -0.057 37.963 38.000 0.033 0.000 1.092 198 I HN 0.085 nan 8.210 nan 0.000 0.423 199 V N 4.036 123.963 119.914 0.021 0.000 2.461 199 V HA 0.182 4.301 4.120 -0.002 0.000 0.275 199 V C -1.896 174.209 176.094 0.018 0.000 1.047 199 V CA -1.523 60.780 62.300 0.005 0.000 0.955 199 V CB 0.686 32.496 31.823 -0.023 0.000 0.988 199 V HN 0.108 nan 8.190 nan 0.000 0.471 200 P HA 0.025 nan 4.420 nan 0.000 0.269 200 P C 0.798 178.134 177.300 0.060 0.000 1.215 200 P CA -0.363 62.761 63.100 0.041 0.000 0.780 200 P CB 1.061 32.786 31.700 0.041 0.000 0.898 201 L N 2.750 124.026 121.223 0.088 0.000 2.043 201 L HA -0.245 4.094 4.340 -0.002 0.000 0.212 201 L C 2.299 179.269 176.870 0.167 0.000 1.075 201 L CA 2.148 57.073 54.840 0.142 0.000 0.752 201 L CB -1.442 40.718 42.059 0.167 0.000 0.891 201 L HN 0.503 nan 8.230 nan 0.000 0.432 202 N N -0.073 118.724 118.700 0.161 0.000 2.084 202 N HA -0.244 4.495 4.740 -0.002 0.000 0.190 202 N C 1.971 177.571 175.510 0.150 0.000 1.030 202 N CA 2.301 55.486 53.050 0.225 0.000 0.849 202 N CB -0.864 37.751 38.487 0.214 0.000 1.012 202 N HN 0.480 nan 8.380 nan 0.000 0.423 203 I N 1.478 122.078 120.570 0.050 0.000 2.226 203 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 203 I C 2.780 178.810 176.117 -0.145 0.000 1.100 203 I CA 1.412 62.665 61.300 -0.078 0.000 1.374 203 I CB -0.384 37.578 38.000 -0.063 0.000 1.057 203 I HN 0.291 nan 8.210 nan 0.000 0.413 204 E N 0.821 120.981 120.200 -0.067 0.000 2.110 204 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 204 E C 1.997 178.573 176.600 -0.041 0.000 0.988 204 E CA 1.855 58.190 56.400 -0.109 0.000 0.804 204 E CB 0.053 29.754 29.700 0.001 0.000 0.745 204 E HN 0.409 nan 8.360 nan 0.000 0.458 205 T N 1.623 116.228 114.554 0.084 0.000 2.777 205 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 205 T C 1.778 176.494 174.700 0.027 0.000 1.040 205 T CA 1.222 63.429 62.100 0.179 0.000 1.141 205 T CB -0.317 68.704 68.868 0.255 0.000 0.868 205 T HN 0.217 nan 8.240 nan 0.000 0.444 206 L N 1.148 122.150 121.223 -0.368 0.000 2.046 206 L HA 0.029 4.368 4.340 -0.002 0.000 0.208 206 L C 2.084 178.705 176.870 -0.416 0.000 1.077 206 L CA 1.625 55.986 54.840 -0.798 0.000 0.747 206 L CB -0.913 40.258 42.059 -1.479 0.000 0.896 206 L HN 0.233 nan 8.230 nan 0.000 0.432 207 L N -1.621 119.400 121.223 -0.336 0.000 2.046 207 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 207 L C 2.478 179.219 176.870 -0.215 0.000 1.077 207 L CA 1.202 55.854 54.840 -0.313 0.000 0.747 207 L CB -0.666 41.146 42.059 -0.412 0.000 0.896 207 L HN 0.227 nan 8.230 nan 0.000 0.432 208 F N 0.365 120.278 119.950 -0.060 0.000 2.234 208 F HA -0.196 4.330 4.527 -0.002 0.000 0.299 208 F C 2.533 178.421 175.800 0.146 0.000 1.087 208 F CA 1.420 59.448 58.000 0.046 0.000 1.340 208 F CB -0.634 38.473 39.000 0.178 0.000 1.031 208 F HN 0.147 nan 8.300 nan 0.000 0.500 209 M N -1.515 118.269 119.600 0.307 0.000 2.200 209 M HA -0.056 4.423 4.480 -0.002 0.000 0.265 209 M C 1.705 178.081 176.300 0.126 0.000 1.066 209 M CA 1.641 57.086 55.300 0.243 0.000 1.127 209 M CB -1.061 31.595 32.600 0.093 0.000 1.379 209 M HN -0.135 nan 8.290 nan 0.000 0.420 210 V N 1.530 121.462 119.914 0.030 0.000 2.295 210 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 210 V C 2.587 178.716 176.094 0.058 0.000 1.049 210 V CA 1.902 64.202 62.300 -0.000 0.000 1.024 210 V CB -0.784 30.988 31.823 -0.085 0.000 0.648 210 V HN 0.575 nan 8.190 nan 0.000 0.447 211 L N -0.495 120.760 121.223 0.052 0.000 2.027 211 L HA -0.144 4.195 4.340 -0.002 0.000 0.206 211 L C 2.384 179.414 176.870 0.266 0.000 1.074 211 L CA 1.562 56.448 54.840 0.076 0.000 0.745 211 L CB -0.808 41.110 42.059 -0.236 0.000 0.898 211 L HN 0.288 nan 8.230 nan 0.000 0.433 212 D N -0.025 120.592 120.400 0.362 0.000 2.092 212 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 212 D C 2.322 178.812 176.300 0.316 0.000 0.994 212 D CA 1.253 55.512 54.000 0.431 0.000 0.828 212 D CB -0.332 40.812 40.800 0.575 0.000 0.963 212 D HN 0.030 nan 8.370 nan 0.000 0.450 213 V N 0.495 120.550 119.914 0.234 0.000 2.343 213 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 213 V C 2.453 178.663 176.094 0.194 0.000 1.051 213 V CA 1.676 64.081 62.300 0.175 0.000 1.036 213 V CB -0.478 31.399 31.823 0.091 0.000 0.654 213 V HN 0.138 nan 8.190 nan 0.000 0.451 214 S N 0.315 116.126 115.700 0.184 0.000 2.368 214 S HA -0.128 4.341 4.470 -0.002 0.000 0.225 214 S C 2.101 176.855 174.600 0.257 0.000 1.030 214 S CA 1.403 59.717 58.200 0.190 0.000 0.999 214 S CB -0.402 62.889 63.200 0.152 0.000 0.844 214 S HN 0.652 nan 8.310 nan 0.000 0.459 215 A N 0.709 123.699 122.820 0.283 0.000 2.119 215 A HA 0.074 4.393 4.320 -0.002 0.000 0.216 215 A C 1.925 179.684 177.584 0.291 0.000 1.152 215 A CA 0.908 53.134 52.037 0.316 0.000 0.708 215 A CB -0.044 19.146 19.000 0.317 0.000 0.805 215 A HN 0.419 nan 8.150 nan 0.000 0.460 216 K N -1.472 119.108 120.400 0.299 0.000 2.309 216 K HA 0.177 4.496 4.320 -0.002 0.000 0.210 216 K C 1.616 178.474 176.600 0.431 0.000 1.114 216 K CA 0.789 57.267 56.287 0.319 0.000 0.912 216 K CB 0.045 32.718 32.500 0.288 0.000 1.198 216 K HN 0.135 nan 8.250 nan 0.000 0.471 217 V N 1.282 121.414 119.914 0.363 0.000 2.591 217 V HA -0.086 4.033 4.120 -0.002 0.000 0.249 217 V C 2.189 178.528 176.094 0.409 0.000 1.053 217 V CA 2.118 64.654 62.300 0.393 0.000 1.068 217 V CB -0.586 31.352 31.823 0.191 0.000 0.689 217 V HN 0.504 nan 8.190 nan 0.000 0.462 218 G N -0.447 108.543 108.800 0.317 0.000 2.453 218 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.215 218 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.215 218 G C 1.558 176.625 174.900 0.278 0.000 1.201 218 G CA 1.020 46.276 45.100 0.261 0.000 0.784 218 G HN 0.442 nan 8.290 nan 0.000 0.545 219 F N 2.400 122.448 119.950 0.163 0.000 2.065 219 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 219 F C 2.631 178.472 175.800 0.068 0.000 1.112 219 F CA 2.037 60.107 58.000 0.116 0.000 1.212 219 F CB -0.542 38.546 39.000 0.147 0.000 0.975 219 F HN 0.132 nan 8.300 nan 0.000 0.476 220 G N 0.688 109.727 108.800 0.397 0.000 2.446 220 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 220 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 220 G C 1.797 176.604 174.900 -0.155 0.000 1.168 220 G CA 1.160 46.274 45.100 0.023 0.000 0.771 220 G HN 0.447 nan 8.290 nan 0.000 0.551 221 L N 0.031 121.373 121.223 0.198 0.000 2.013 221 L HA -0.132 4.207 4.340 -0.002 0.000 0.212 221 L C 2.908 179.791 176.870 0.023 0.000 1.073 221 L CA 1.047 56.014 54.840 0.211 0.000 0.753 221 L CB -0.380 41.851 42.059 0.287 0.000 0.890 221 L HN 0.225 nan 8.230 nan 0.000 0.432 222 I N -0.822 119.721 120.570 -0.045 0.000 2.252 222 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 222 I C 2.433 178.410 176.117 -0.233 0.000 1.102 222 I CA 0.921 62.145 61.300 -0.127 0.000 1.385 222 I CB -0.134 37.771 38.000 -0.158 0.000 1.064 222 I HN 0.233 nan 8.210 nan 0.000 0.414 223 L N 0.680 121.686 121.223 -0.362 0.000 2.093 223 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 223 L C 2.108 178.731 176.870 -0.411 0.000 1.085 223 L CA 1.832 56.409 54.840 -0.438 0.000 0.755 223 L CB -0.369 41.380 42.059 -0.518 0.000 0.904 223 L HN 0.130 nan 8.230 nan 0.000 0.435 224 L N -0.384 120.595 121.223 -0.406 0.000 2.418 224 L HA -0.007 4.332 4.340 -0.002 0.000 0.218 224 L C 2.351 179.121 176.870 -0.166 0.000 1.125 224 L CA 0.789 55.359 54.840 -0.451 0.000 0.835 224 L CB -0.460 41.227 42.059 -0.620 0.000 0.953 224 L HN 0.368 nan 8.230 nan 0.000 0.454 225 R N 0.112 120.564 120.500 -0.080 0.000 2.317 225 R HA 0.102 4.441 4.340 -0.002 0.000 0.208 225 R C 0.850 177.156 176.300 0.011 0.000 0.914 225 R CA 0.112 56.228 56.100 0.026 0.000 1.060 225 R CB -0.085 30.249 30.300 0.056 0.000 1.015 225 R HN 0.231 nan 8.270 nan 0.000 0.498 226 S N 1.111 116.777 115.700 -0.058 0.000 2.610 226 S HA 0.189 4.658 4.470 -0.002 0.000 0.273 226 S C 0.734 175.365 174.600 0.053 0.000 1.274 226 S CA -1.035 57.137 58.200 -0.046 0.000 1.023 226 S CB 1.395 64.516 63.200 -0.132 0.000 0.962 226 S HN 0.513 nan 8.310 nan 0.000 0.523 227 R N 0.695 121.239 120.500 0.074 0.000 2.356 227 R HA 0.320 4.659 4.340 -0.002 0.000 0.234 227 R C 1.244 177.667 176.300 0.206 0.000 0.929 227 R CA 0.429 56.642 56.100 0.187 0.000 1.084 227 R CB -0.607 29.681 30.300 -0.019 0.000 1.105 227 R HN 0.663 nan 8.270 nan 0.000 0.515 228 A N 2.189 125.034 122.820 0.042 0.000 2.123 228 A HA 0.036 4.355 4.320 -0.002 0.000 0.214 228 A C 2.132 179.647 177.584 -0.115 0.000 1.152 228 A CA 0.337 52.355 52.037 -0.032 0.000 0.728 228 A CB -0.370 18.569 19.000 -0.103 0.000 0.814 228 A HN 0.510 nan 8.150 nan 0.000 0.464 229 I N -4.311 116.107 120.570 -0.253 0.000 2.830 229 I HA 0.088 4.257 4.170 -0.002 0.000 0.263 229 I C 0.162 176.254 176.117 -0.042 0.000 1.230 229 I CA 0.087 61.083 61.300 -0.506 0.000 1.480 229 I CB -0.367 37.218 38.000 -0.692 0.000 1.095 229 I HN 0.045 nan 8.210 nan 0.000 0.455 230 F N 2.541 122.512 119.950 0.035 0.000 2.418 230 F HA 0.561 5.087 4.527 -0.001 0.000 0.341 230 F C 1.466 177.315 175.800 0.080 0.000 1.120 230 F CA -0.126 57.921 58.000 0.078 0.000 1.232 230 F CB 0.444 39.468 39.000 0.040 0.000 1.175 230 F HN -0.082 nan 8.300 nan 0.000 0.569 231 G N 0.000 108.945 108.800 0.241 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.190 45.100 0.150 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925