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_A 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 0.000 174.673 174.700 -0.044 0.000 1.109 5 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 5 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 6 G N 4.270 113.008 108.800 -0.103 0.000 2.396 6 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.288 6 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.288 6 G C -0.075 174.912 174.900 0.145 0.000 0.926 6 G CA 0.952 46.002 45.100 -0.084 0.000 1.211 6 G HN 0.725 nan 8.290 nan 0.000 0.496 7 R N 0.308 120.921 120.500 0.190 0.000 2.734 7 R HA 0.163 4.502 4.340 -0.001 0.000 0.266 7 R C -1.046 175.465 176.300 0.352 0.000 1.044 7 R CA -0.980 55.262 56.100 0.236 0.000 1.128 7 R CB 0.493 30.924 30.300 0.218 0.000 1.010 7 R HN 0.131 nan 8.270 nan 0.000 0.461 8 P HA -0.217 nan 4.420 nan 0.000 0.218 8 P C 0.779 178.101 177.300 0.037 0.000 1.148 8 P CA 1.230 64.399 63.100 0.116 0.000 0.822 8 P CB 0.131 31.892 31.700 0.102 0.000 0.784 9 E N 0.095 120.390 120.200 0.158 0.000 2.358 9 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 9 E C 1.906 178.552 176.600 0.077 0.000 1.010 9 E CA 0.527 57.045 56.400 0.196 0.000 0.856 9 E CB -1.505 28.368 29.700 0.288 0.000 0.795 9 E HN 0.532 nan 8.360 nan 0.000 0.504 10 W N 1.693 123.005 121.300 0.019 0.000 2.308 10 W HA -0.249 4.411 4.660 -0.001 0.000 0.301 10 W C 1.553 178.001 176.519 -0.118 0.000 1.220 10 W CA 0.849 58.178 57.345 -0.027 0.000 1.240 10 W CB -0.845 28.599 29.460 -0.027 0.000 1.142 10 W HN 0.061 nan 8.180 nan 0.000 0.521 11 I N 0.777 120.555 120.570 -1.320 0.000 2.423 11 I HA -0.185 3.984 4.170 -0.001 0.000 0.254 11 I C 2.051 177.688 176.117 -0.800 0.000 1.151 11 I CA 1.480 61.875 61.300 -1.509 0.000 1.421 11 I CB -0.700 36.231 38.000 -1.780 0.000 1.079 11 I HN 0.062 nan 8.210 nan 0.000 0.431 12 W N -1.096 120.080 121.300 -0.207 0.000 2.523 12 W HA -0.045 4.614 4.660 -0.001 0.000 0.278 12 W C 2.074 178.577 176.519 -0.027 0.000 1.236 12 W CA -0.439 56.850 57.345 -0.094 0.000 1.306 12 W CB -0.260 29.169 29.460 -0.050 0.000 1.101 12 W HN 0.057 nan 8.180 nan 0.000 0.577 13 L N 0.611 121.970 121.223 0.228 0.000 2.093 13 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 13 L C 2.472 179.431 176.870 0.148 0.000 1.085 13 L CA 1.902 56.895 54.840 0.255 0.000 0.755 13 L CB -1.869 40.313 42.059 0.205 0.000 0.904 13 L HN 0.013 nan 8.230 nan 0.000 0.435 14 A N -1.145 121.756 122.820 0.135 0.000 1.929 14 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 14 A C 2.364 179.971 177.584 0.038 0.000 1.176 14 A CA 1.157 53.266 52.037 0.121 0.000 0.628 14 A CB -0.591 18.546 19.000 0.230 0.000 0.816 14 A HN 0.344 nan 8.150 nan 0.000 0.444 15 L N -0.766 120.463 121.223 0.009 0.000 2.109 15 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 15 L C 2.583 179.418 176.870 -0.057 0.000 1.086 15 L CA 1.258 56.108 54.840 0.018 0.000 0.760 15 L CB -0.587 41.545 42.059 0.122 0.000 0.910 15 L HN 0.485 nan 8.230 nan 0.000 0.437 16 G N -1.118 107.560 108.800 -0.204 0.000 2.402 16 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 16 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 16 G C 1.445 176.076 174.900 -0.449 0.000 1.162 16 G CA 1.129 45.862 45.100 -0.611 0.000 0.777 16 G HN 0.333 nan 8.290 nan 0.000 0.539 17 T N 1.920 116.340 114.554 -0.224 0.000 2.684 17 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 17 T C 2.801 177.599 174.700 0.164 0.000 1.036 17 T CA 1.738 63.837 62.100 -0.001 0.000 1.148 17 T CB -0.474 68.390 68.868 -0.007 0.000 0.863 17 T HN 0.373 nan 8.240 nan 0.000 0.436 18 A N 1.095 123.968 122.820 0.088 0.000 1.902 18 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 18 A C 2.346 179.969 177.584 0.064 0.000 1.181 18 A CA 1.229 53.324 52.037 0.097 0.000 0.623 18 A CB -0.803 18.231 19.000 0.057 0.000 0.818 18 A HN 0.481 nan 8.150 nan 0.000 0.443 19 L N -1.285 119.951 121.223 0.022 0.000 2.072 19 L HA -0.134 4.206 4.340 -0.001 0.000 0.205 19 L C 2.754 179.639 176.870 0.024 0.000 1.079 19 L CA 0.764 55.609 54.840 0.010 0.000 0.752 19 L CB -0.467 41.588 42.059 -0.006 0.000 0.906 19 L HN 0.286 nan 8.230 nan 0.000 0.436 20 M N -0.132 119.505 119.600 0.062 0.000 2.117 20 M HA -0.076 4.404 4.480 -0.001 0.000 0.262 20 M C 2.394 178.764 176.300 0.117 0.000 1.065 20 M CA 1.774 57.156 55.300 0.135 0.000 1.114 20 M CB -1.784 30.964 32.600 0.246 0.000 1.361 20 M HN 0.293 nan 8.290 nan 0.000 0.408 21 G N 0.204 109.113 108.800 0.181 0.000 2.421 21 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.216 21 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.216 21 G C 1.696 176.522 174.900 -0.124 0.000 1.171 21 G CA 0.522 45.584 45.100 -0.062 0.000 0.775 21 G HN 0.411 nan 8.290 nan 0.000 0.543 22 L N 0.735 121.924 121.223 -0.056 0.000 2.056 22 L HA 0.057 4.396 4.340 -0.001 0.000 0.207 22 L C 3.170 179.965 176.870 -0.126 0.000 1.078 22 L CA 0.969 55.767 54.840 -0.069 0.000 0.749 22 L CB -0.643 41.392 42.059 -0.041 0.000 0.901 22 L HN 0.314 nan 8.230 nan 0.000 0.433 23 G N 0.136 108.818 108.800 -0.196 0.000 2.418 23 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 23 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 23 G C 1.685 176.177 174.900 -0.680 0.000 1.158 23 G CA 1.086 45.890 45.100 -0.494 0.000 0.771 23 G HN 0.332 nan 8.290 nan 0.000 0.545 24 V N -0.531 119.203 119.914 -0.300 0.000 2.427 24 V HA -0.041 4.079 4.120 -0.001 0.000 0.248 24 V C 2.678 178.715 176.094 -0.094 0.000 1.051 24 V CA 1.649 63.864 62.300 -0.142 0.000 1.048 24 V CB -0.552 31.215 31.823 -0.093 0.000 0.666 24 V HN 0.286 nan 8.190 nan 0.000 0.456 25 L N -1.123 120.031 121.223 -0.115 0.000 1.988 25 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 25 L C 2.677 179.564 176.870 0.028 0.000 1.071 25 L CA 2.468 57.281 54.840 -0.045 0.000 0.744 25 L CB -1.008 41.023 42.059 -0.047 0.000 0.893 25 L HN 0.433 nan 8.230 nan 0.000 0.433 26 Y N 0.286 120.535 120.300 -0.085 0.000 2.114 26 Y HA -0.318 4.231 4.550 -0.002 0.000 0.282 26 Y C 2.344 178.367 175.900 0.204 0.000 1.165 26 Y CA 1.335 59.442 58.100 0.012 0.000 1.148 26 Y CB -0.460 37.978 38.460 -0.035 0.000 0.972 26 Y HN 0.005 nan 8.280 nan 0.000 0.504 27 F N -0.505 119.383 119.950 -0.104 0.000 2.146 27 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 27 F C 2.608 178.390 175.800 -0.031 0.000 1.096 27 F CA 0.807 58.769 58.000 -0.064 0.000 1.275 27 F CB -1.475 37.581 39.000 0.093 0.000 1.008 27 F HN 0.134 nan 8.300 nan 0.000 0.480 28 L N -0.116 121.215 121.223 0.179 0.000 1.971 28 L HA -0.242 4.097 4.340 -0.001 0.000 0.215 28 L C 2.399 179.261 176.870 -0.014 0.000 1.072 28 L CA 1.707 56.593 54.840 0.077 0.000 0.758 28 L CB -0.642 41.440 42.059 0.039 0.000 0.889 28 L HN -0.014 nan 8.230 nan 0.000 0.433 29 V N 0.266 120.164 119.914 -0.027 0.000 2.287 29 V HA -0.349 3.771 4.120 -0.001 0.000 0.248 29 V C 2.625 178.640 176.094 -0.132 0.000 1.053 29 V CA 2.286 64.555 62.300 -0.053 0.000 1.027 29 V CB -0.619 31.205 31.823 0.001 0.000 0.646 29 V HN 0.484 nan 8.190 nan 0.000 0.447 30 K N 0.095 120.369 120.400 -0.210 0.000 2.032 30 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 30 K C 2.120 178.359 176.600 -0.602 0.000 1.048 30 K CA 1.741 57.836 56.287 -0.321 0.000 0.927 30 K CB -0.665 31.641 32.500 -0.324 0.000 0.712 30 K HN 0.507 nan 8.250 nan 0.000 0.441 31 G N 0.416 108.788 108.800 -0.714 0.000 2.443 31 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.219 31 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.219 31 G C 1.286 175.933 174.900 -0.422 0.000 1.131 31 G CA 0.656 45.191 45.100 -0.942 0.000 0.775 31 G HN 0.257 nan 8.290 nan 0.000 0.547 32 M N 0.909 120.367 119.600 -0.238 0.000 2.561 32 M HA 0.186 4.665 4.480 -0.001 0.000 0.238 32 M C 2.414 178.643 176.300 -0.119 0.000 1.131 32 M CA 0.626 55.847 55.300 -0.132 0.000 1.046 32 M CB 0.594 33.149 32.600 -0.075 0.000 1.532 32 M HN 0.245 nan 8.290 nan 0.000 0.497 33 G N 0.145 108.849 108.800 -0.160 0.000 2.595 33 G HA2 0.103 4.063 3.960 -0.001 0.000 0.213 33 G HA3 0.103 4.063 3.960 -0.001 0.000 0.213 33 G C 0.574 175.417 174.900 -0.095 0.000 1.141 33 G CA -0.093 44.946 45.100 -0.102 0.000 0.806 33 G HN 0.194 nan 8.290 nan 0.000 0.530 34 V N 1.694 121.506 119.914 -0.170 0.000 2.811 34 V HA 0.296 4.415 4.120 -0.001 0.000 0.302 34 V C 1.540 177.608 176.094 -0.044 0.000 1.063 34 V CA 0.944 63.182 62.300 -0.104 0.000 1.088 34 V CB 1.786 33.477 31.823 -0.220 0.000 0.982 34 V HN 0.413 nan 8.190 nan 0.000 0.485 35 S N 2.058 117.772 115.700 0.024 0.000 2.539 35 S HA 0.102 4.571 4.470 -0.001 0.000 0.226 35 S C 0.528 175.159 174.600 0.051 0.000 1.054 35 S CA -0.002 58.217 58.200 0.031 0.000 0.910 35 S CB -0.078 63.147 63.200 0.042 0.000 0.818 35 S HN 0.801 nan 8.310 nan 0.000 0.490 36 D N 3.700 124.156 120.400 0.094 0.000 2.450 36 D HA 0.239 4.878 4.640 -0.001 0.000 0.247 36 D C -1.590 174.726 176.300 0.027 0.000 1.162 36 D CA -1.416 52.643 54.000 0.099 0.000 0.879 36 D CB 1.121 42.029 40.800 0.181 0.000 1.163 36 D HN 0.008 nan 8.370 nan 0.000 0.472 37 P HA -0.140 nan 4.420 nan 0.000 0.211 37 P C 0.936 178.233 177.300 -0.005 0.000 1.179 37 P CA 0.796 63.902 63.100 0.010 0.000 0.910 37 P CB 0.158 31.866 31.700 0.013 0.000 0.785 38 D N -0.783 119.618 120.400 0.002 0.000 2.126 38 D HA -0.224 4.415 4.640 -0.001 0.000 0.190 38 D C 1.913 178.244 176.300 0.051 0.000 1.001 38 D CA 1.967 55.968 54.000 0.002 0.000 0.841 38 D CB -0.489 40.358 40.800 0.078 0.000 0.949 38 D HN 0.014 nan 8.370 nan 0.000 0.446 39 A N 1.163 123.963 122.820 -0.033 0.000 1.908 39 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 39 A C 2.112 179.800 177.584 0.173 0.000 1.181 39 A CA 1.385 53.375 52.037 -0.079 0.000 0.627 39 A CB -0.278 18.394 19.000 -0.547 0.000 0.818 39 A HN 0.051 nan 8.150 nan 0.000 0.445 40 K N -0.036 120.421 120.400 0.095 0.000 2.063 40 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 40 K C 2.022 178.674 176.600 0.087 0.000 1.048 40 K CA 1.686 58.038 56.287 0.107 0.000 0.928 40 K CB -0.362 32.155 32.500 0.028 0.000 0.713 40 K HN 0.628 nan 8.250 nan 0.000 0.442 41 K N -0.160 120.235 120.400 -0.009 0.000 1.991 41 K HA -0.142 4.177 4.320 -0.001 0.000 0.212 41 K C 2.167 178.704 176.600 -0.104 0.000 1.049 41 K CA 1.570 57.788 56.287 -0.115 0.000 0.932 41 K CB -0.228 32.104 32.500 -0.280 0.000 0.717 41 K HN -0.072 nan 8.250 nan 0.000 0.441 42 F N 0.007 119.917 119.950 -0.068 0.000 2.161 42 F HA -0.205 4.321 4.527 -0.001 0.000 0.300 42 F C 2.138 177.825 175.800 -0.188 0.000 1.089 42 F CA 1.303 59.218 58.000 -0.141 0.000 1.282 42 F CB -0.635 38.214 39.000 -0.253 0.000 1.010 42 F HN 0.134 nan 8.300 nan 0.000 0.485 43 Y N -0.421 119.927 120.300 0.080 0.000 2.200 43 Y HA -0.144 4.405 4.550 -0.002 0.000 0.290 43 Y C 2.487 178.405 175.900 0.029 0.000 1.137 43 Y CA 1.102 59.205 58.100 0.005 0.000 1.163 43 Y CB -1.035 37.407 38.460 -0.031 0.000 0.988 43 Y HN 0.004 nan 8.280 nan 0.000 0.518 44 A N -0.155 122.771 122.820 0.176 0.000 1.933 44 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 44 A C 2.217 179.864 177.584 0.104 0.000 1.175 44 A CA 1.740 53.847 52.037 0.117 0.000 0.628 44 A CB -0.963 18.077 19.000 0.067 0.000 0.814 44 A HN 0.478 nan 8.150 nan 0.000 0.444 45 I N -0.653 119.969 120.570 0.087 0.000 2.193 45 I HA -0.182 3.987 4.170 -0.001 0.000 0.240 45 I C 2.513 178.711 176.117 0.137 0.000 1.084 45 I CA 1.729 63.087 61.300 0.097 0.000 1.365 45 I CB -0.582 37.466 38.000 0.081 0.000 1.064 45 I HN 0.235 nan 8.210 nan 0.000 0.410 46 T N -0.321 114.309 114.554 0.126 0.000 2.881 46 T HA -0.147 4.202 4.350 -0.001 0.000 0.270 46 T C 1.788 176.639 174.700 0.251 0.000 1.068 46 T CA 1.796 63.973 62.100 0.127 0.000 1.131 46 T CB -0.360 68.452 68.868 -0.094 0.000 0.871 46 T HN 0.353 nan 8.240 nan 0.000 0.479 47 T N 1.863 116.574 114.554 0.263 0.000 2.942 47 T HA 0.110 4.459 4.350 -0.001 0.000 0.265 47 T C 1.799 176.649 174.700 0.251 0.000 1.062 47 T CA 0.262 62.580 62.100 0.363 0.000 1.139 47 T CB -0.253 68.791 68.868 0.293 0.000 0.883 47 T HN 0.118 nan 8.240 nan 0.000 0.468 48 L N 1.605 122.941 121.223 0.188 0.000 2.056 48 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 48 L C 2.383 179.356 176.870 0.172 0.000 1.078 48 L CA 1.359 56.287 54.840 0.147 0.000 0.749 48 L CB -0.955 41.172 42.059 0.113 0.000 0.901 48 L HN 0.039 nan 8.230 nan 0.000 0.433 49 V N 1.581 121.615 119.914 0.200 0.000 2.231 49 V HA -0.247 3.872 4.120 -0.001 0.000 0.250 49 V C -0.240 175.997 176.094 0.237 0.000 1.058 49 V CA 2.708 65.136 62.300 0.214 0.000 1.022 49 V CB -1.887 30.064 31.823 0.214 0.000 0.640 49 V HN 0.440 nan 8.190 nan 0.000 0.445 50 P HA -0.012 nan 4.420 nan 0.000 0.227 50 P C 1.525 178.970 177.300 0.242 0.000 1.161 50 P CA 1.676 64.927 63.100 0.251 0.000 0.788 50 P CB 0.062 31.894 31.700 0.220 0.000 0.822 51 A N 0.791 123.729 122.820 0.196 0.000 1.883 51 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 51 A C 2.322 180.050 177.584 0.239 0.000 1.186 51 A CA 1.602 53.743 52.037 0.172 0.000 0.624 51 A CB -1.628 17.439 19.000 0.112 0.000 0.822 51 A HN 0.109 nan 8.150 nan 0.000 0.444 52 I N -0.257 120.424 120.570 0.185 0.000 2.179 52 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 52 I C 2.980 179.199 176.117 0.171 0.000 1.088 52 I CA 1.099 62.488 61.300 0.149 0.000 1.357 52 I CB -0.370 37.708 38.000 0.131 0.000 1.051 52 I HN 0.353 nan 8.210 nan 0.000 0.409 53 A N 0.664 123.617 122.820 0.221 0.000 1.940 53 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 53 A C 2.261 180.029 177.584 0.307 0.000 1.176 53 A CA 1.660 53.846 52.037 0.248 0.000 0.631 53 A CB -1.064 18.143 19.000 0.345 0.000 0.814 53 A HN 0.501 nan 8.150 nan 0.000 0.446 54 F N 2.042 122.097 119.950 0.175 0.000 2.095 54 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 54 F C 2.722 178.588 175.800 0.109 0.000 1.104 54 F CA 2.664 60.752 58.000 0.147 0.000 1.232 54 F CB -0.769 38.284 39.000 0.088 0.000 0.987 54 F HN 0.349 nan 8.300 nan 0.000 0.475 55 T N -1.026 113.555 114.554 0.045 0.000 2.684 55 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 55 T C 1.939 176.534 174.700 -0.174 0.000 1.036 55 T CA 1.708 63.743 62.100 -0.108 0.000 1.148 55 T CB -0.556 68.329 68.868 0.029 0.000 0.863 55 T HN 0.246 nan 8.240 nan 0.000 0.436 56 M N 0.022 119.548 119.600 -0.123 0.000 2.117 56 M HA 0.064 4.543 4.480 -0.001 0.000 0.262 56 M C 2.241 178.383 176.300 -0.263 0.000 1.065 56 M CA 1.308 56.479 55.300 -0.216 0.000 1.114 56 M CB -1.466 30.976 32.600 -0.262 0.000 1.361 56 M HN 0.288 nan 8.290 nan 0.000 0.408 57 Y N 0.496 120.680 120.300 -0.193 0.000 2.224 57 Y HA -0.120 4.429 4.550 -0.001 0.000 0.289 57 Y C 2.455 178.228 175.900 -0.212 0.000 1.146 57 Y CA 1.212 59.205 58.100 -0.179 0.000 1.182 57 Y CB -0.498 37.895 38.460 -0.112 0.000 0.983 57 Y HN 0.117 nan 8.280 nan 0.000 0.524 58 L N -1.377 119.731 121.223 -0.191 0.000 2.017 58 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 58 L C 2.422 179.223 176.870 -0.114 0.000 1.073 58 L CA 1.526 56.221 54.840 -0.240 0.000 0.745 58 L CB -0.484 41.293 42.059 -0.470 0.000 0.894 58 L HN 0.150 nan 8.230 nan 0.000 0.432 59 S N -0.256 115.370 115.700 -0.123 0.000 2.351 59 S HA -0.265 4.205 4.470 -0.001 0.000 0.220 59 S C 1.883 176.503 174.600 0.033 0.000 1.035 59 S CA 1.826 60.001 58.200 -0.041 0.000 1.031 59 S CB -0.274 62.859 63.200 -0.112 0.000 0.928 59 S HN 0.352 nan 8.310 nan 0.000 0.433 60 M N 0.342 119.905 119.600 -0.061 0.000 2.149 60 M HA -0.134 4.345 4.480 -0.001 0.000 0.261 60 M C 2.209 178.528 176.300 0.033 0.000 1.064 60 M CA 1.125 56.405 55.300 -0.033 0.000 1.102 60 M CB -0.470 31.998 32.600 -0.221 0.000 1.369 60 M HN 0.275 nan 8.290 nan 0.000 0.408 61 L N 0.564 121.804 121.223 0.028 0.000 2.046 61 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 61 L C 1.774 178.668 176.870 0.040 0.000 1.077 61 L CA 1.789 56.670 54.840 0.067 0.000 0.747 61 L CB -0.429 41.669 42.059 0.064 0.000 0.896 61 L HN 0.259 nan 8.230 nan 0.000 0.432 62 L N -0.493 120.760 121.223 0.049 0.000 2.627 62 L HA 0.211 4.550 4.340 -0.001 0.000 0.233 62 L C 1.400 178.295 176.870 0.042 0.000 1.144 62 L CA 0.588 55.470 54.840 0.070 0.000 0.892 62 L CB -0.639 41.496 42.059 0.127 0.000 1.039 62 L HN 0.605 nan 8.230 nan 0.000 0.442 63 G N -1.821 106.974 108.800 -0.008 0.000 2.176 63 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.232 63 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.232 63 G C -0.018 174.658 174.900 -0.374 0.000 0.986 63 G CA -0.450 44.545 45.100 -0.174 0.000 0.643 63 G HN 0.228 nan 8.290 nan 0.000 0.522 64 Y N -0.462 119.813 120.300 -0.042 0.000 2.496 64 Y HA 0.499 5.048 4.550 -0.001 0.000 0.325 64 Y C 1.745 177.525 175.900 -0.201 0.000 1.271 64 Y CA 0.315 58.360 58.100 -0.092 0.000 1.368 64 Y CB 1.034 39.429 38.460 -0.108 0.000 1.415 64 Y HN 0.928 nan 8.280 nan 0.000 0.527 65 G N 0.359 109.007 108.800 -0.253 0.000 2.168 65 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 65 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 65 G C -0.753 173.768 174.900 -0.631 0.000 0.997 65 G CA 0.395 44.913 45.100 -0.970 0.000 0.708 65 G HN 0.471 nan 8.290 nan 0.000 0.520 66 L N 0.350 121.454 121.223 -0.199 0.000 2.346 66 L HA 0.923 5.263 4.340 -0.001 0.000 0.276 66 L C -0.115 176.776 176.870 0.034 0.000 1.006 66 L CA 0.054 54.791 54.840 -0.172 0.000 0.817 66 L CB 2.478 44.337 42.059 -0.333 0.000 1.272 66 L HN 0.254 nan 8.230 nan 0.000 0.421 67 T N 5.077 119.669 114.554 0.062 0.000 2.894 67 T HA 0.579 4.928 4.350 -0.001 0.000 0.309 67 T C -1.090 173.598 174.700 -0.020 0.000 1.208 67 T CA -0.741 61.401 62.100 0.070 0.000 1.016 67 T CB 0.924 69.884 68.868 0.153 0.000 1.192 67 T HN 0.520 nan 8.240 nan 0.000 0.491 68 M N 4.016 123.593 119.600 -0.039 0.000 2.113 68 M HA 0.441 4.920 4.480 -0.001 0.000 0.352 68 M C -0.676 175.594 176.300 -0.050 0.000 1.170 68 M CA -0.641 54.618 55.300 -0.067 0.000 1.053 68 M CB 0.821 33.376 32.600 -0.076 0.000 1.601 68 M HN 0.301 nan 8.290 nan 0.000 0.459 69 V N 6.733 126.619 119.914 -0.046 0.000 2.459 69 V HA 0.500 4.620 4.120 -0.001 0.000 0.295 69 V C -2.108 173.945 176.094 -0.070 0.000 1.029 69 V CA -1.440 60.867 62.300 0.011 0.000 0.874 69 V CB 2.106 34.015 31.823 0.143 0.000 0.985 69 V HN 0.617 nan 8.190 nan 0.000 0.438 70 P HA 0.559 nan 4.420 nan 0.000 0.297 70 P C -1.284 176.029 177.300 0.022 0.000 1.331 70 P CA -0.183 62.860 63.100 -0.095 0.000 0.803 70 P CB 0.812 32.484 31.700 -0.047 0.000 0.929 71 F N -1.386 118.470 119.950 -0.156 0.000 2.746 71 F HA 0.553 5.079 4.527 -0.001 0.000 0.311 71 F C 0.490 176.137 175.800 -0.254 0.000 1.135 71 F CA -0.353 57.520 58.000 -0.211 0.000 0.954 71 F CB 0.209 39.007 39.000 -0.337 0.000 1.276 71 F HN 0.524 nan 8.300 nan 0.000 0.440 72 G N 0.506 109.362 108.800 0.093 0.000 2.187 72 G HA2 0.216 4.175 3.960 -0.001 0.000 0.261 72 G HA3 0.216 4.175 3.960 -0.001 0.000 0.261 72 G C 1.458 176.378 174.900 0.034 0.000 1.000 72 G CA 1.246 46.459 45.100 0.189 0.000 0.718 72 G HN 2.914 nan 8.290 nan 0.000 0.519 73 G N -2.005 106.779 108.800 -0.027 0.000 2.179 73 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.260 73 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.260 73 G C 0.115 174.950 174.900 -0.108 0.000 0.977 73 G CA 1.172 46.246 45.100 -0.043 0.000 0.641 73 G HN 0.966 nan 8.290 nan 0.000 0.533 74 E N -0.702 119.367 120.200 -0.218 0.000 2.264 74 E HA 0.653 5.002 4.350 -0.001 0.000 0.260 74 E C -0.261 176.145 176.600 -0.323 0.000 0.961 74 E CA -0.951 55.292 56.400 -0.261 0.000 0.834 74 E CB 1.081 30.597 29.700 -0.306 0.000 1.230 74 E HN 0.113 nan 8.360 nan 0.000 0.412 75 Q N 1.287 120.938 119.800 -0.248 0.000 2.563 75 Q HA 0.282 4.622 4.340 -0.001 0.000 0.232 75 Q C -1.468 174.386 176.000 -0.243 0.000 1.106 75 Q CA -0.374 55.299 55.803 -0.216 0.000 0.913 75 Q CB -0.104 28.554 28.738 -0.134 0.000 1.175 75 Q HN 0.283 nan 8.270 nan 0.000 0.540 76 N N 3.627 122.114 118.700 -0.355 0.000 2.472 76 N HA 0.300 5.039 4.740 -0.001 0.000 0.277 76 N C -2.514 172.902 175.510 -0.157 0.000 1.081 76 N CA -1.510 51.362 53.050 -0.297 0.000 0.973 76 N CB 0.694 38.879 38.487 -0.504 0.000 1.105 76 N HN 0.269 nan 8.380 nan 0.000 0.470 77 P HA 0.093 nan 4.420 nan 0.000 0.268 77 P C -0.751 176.470 177.300 -0.132 0.000 1.282 77 P CA 0.179 63.189 63.100 -0.149 0.000 0.880 77 P CB 0.253 31.873 31.700 -0.132 0.000 0.971 78 I N 5.004 125.501 120.570 -0.121 0.000 2.354 78 I HA 0.181 4.350 4.170 -0.001 0.000 0.286 78 I C 0.165 176.265 176.117 -0.027 0.000 1.007 78 I CA -1.199 60.094 61.300 -0.012 0.000 1.167 78 I CB 0.382 38.425 38.000 0.071 0.000 1.320 78 I HN 0.251 nan 8.210 nan 0.000 0.458 79 Y N 6.241 126.605 120.300 0.107 0.000 2.616 79 Y HA 0.046 4.595 4.550 -0.001 0.000 0.350 79 Y C 1.286 177.238 175.900 0.088 0.000 1.119 79 Y CA -0.270 57.836 58.100 0.010 0.000 1.467 79 Y CB 0.295 38.709 38.460 -0.076 0.000 1.287 79 Y HN 0.638 nan 8.280 nan 0.000 0.504 80 W N 1.028 122.423 121.300 0.159 0.000 2.905 80 W HA 0.128 4.788 4.660 -0.001 0.000 0.251 80 W C 0.859 177.461 176.519 0.137 0.000 1.305 80 W CA 0.755 58.224 57.345 0.207 0.000 1.465 80 W CB -0.574 28.923 29.460 0.061 0.000 1.122 80 W HN 0.528 nan 8.180 nan 0.000 0.659 81 A N 2.126 124.665 122.820 -0.467 0.000 2.015 81 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 81 A C 2.166 179.474 177.584 -0.460 0.000 1.163 81 A CA 1.230 52.895 52.037 -0.620 0.000 0.646 81 A CB -0.708 17.901 19.000 -0.651 0.000 0.806 81 A HN 0.323 nan 8.150 nan 0.000 0.448 82 R N -1.511 118.617 120.500 -0.620 0.000 2.117 82 R HA -0.208 4.132 4.340 -0.001 0.000 0.243 82 R C 1.737 177.172 176.300 -1.442 0.000 1.143 82 R CA 2.004 57.320 56.100 -1.306 0.000 0.968 82 R CB -0.534 28.702 30.300 -1.773 0.000 0.863 82 R HN 0.733 nan 8.270 nan 0.000 0.444 83 Y N -0.257 119.712 120.300 -0.552 0.000 2.439 83 Y HA -0.005 4.545 4.550 -0.001 0.000 0.292 83 Y C 2.370 178.195 175.900 -0.125 0.000 1.130 83 Y CA 0.632 58.606 58.100 -0.211 0.000 1.254 83 Y CB -0.158 38.310 38.460 0.015 0.000 1.000 83 Y HN 0.106 nan 8.280 nan 0.000 0.554 84 A N -0.269 122.572 122.820 0.035 0.000 2.066 84 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 84 A C 1.856 179.519 177.584 0.132 0.000 1.157 84 A CA 1.660 53.780 52.037 0.138 0.000 0.670 84 A CB -0.407 18.688 19.000 0.158 0.000 0.804 84 A HN 0.418 nan 8.150 nan 0.000 0.453 85 D N -0.974 119.350 120.400 -0.127 0.000 2.154 85 D HA -0.132 4.508 4.640 -0.001 0.000 0.211 85 D C 1.678 178.027 176.300 0.080 0.000 0.977 85 D CA 0.973 54.932 54.000 -0.068 0.000 0.869 85 D CB -0.413 40.176 40.800 -0.352 0.000 1.022 85 D HN 0.458 nan 8.370 nan 0.000 0.461 86 W N 1.054 122.290 121.300 -0.107 0.000 2.364 86 W HA -0.063 4.596 4.660 -0.001 0.000 0.281 86 W C 2.264 178.679 176.519 -0.173 0.000 1.219 86 W CA 0.072 57.310 57.345 -0.178 0.000 1.220 86 W CB -1.481 27.790 29.460 -0.315 0.000 1.127 86 W HN 0.146 nan 8.180 nan 0.000 0.556 87 L N -0.308 120.891 121.223 -0.040 0.000 2.079 87 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 87 L C 1.974 178.598 176.870 -0.411 0.000 1.081 87 L CA 2.082 56.733 54.840 -0.314 0.000 0.752 87 L CB -0.712 40.970 42.059 -0.629 0.000 0.896 87 L HN -0.173 nan 8.230 nan 0.000 0.433 88 F N -1.811 118.198 119.950 0.098 0.000 2.582 88 F HA 0.093 4.619 4.527 -0.001 0.000 0.290 88 F C 2.463 178.321 175.800 0.097 0.000 1.115 88 F CA 0.752 58.805 58.000 0.088 0.000 1.445 88 F CB -1.264 37.781 39.000 0.076 0.000 1.126 88 F HN 0.096 nan 8.300 nan 0.000 0.574 89 T N -2.452 112.267 114.554 0.274 0.000 2.812 89 T HA -0.143 4.206 4.350 -0.001 0.000 0.264 89 T C 2.050 176.832 174.700 0.137 0.000 1.042 89 T CA 1.658 63.884 62.100 0.209 0.000 1.140 89 T CB -1.155 67.851 68.868 0.230 0.000 0.870 89 T HN 0.327 nan 8.240 nan 0.000 0.445 90 T N 0.678 115.282 114.554 0.082 0.000 2.777 90 T HA 0.027 4.376 4.350 -0.001 0.000 0.266 90 T C -0.216 174.612 174.700 0.212 0.000 1.040 90 T CA 0.896 63.046 62.100 0.083 0.000 1.141 90 T CB -1.561 67.213 68.868 -0.158 0.000 0.868 90 T HN 0.366 nan 8.240 nan 0.000 0.444 91 P HA 0.080 nan 4.420 nan 0.000 0.217 91 P C 1.835 179.217 177.300 0.137 0.000 1.151 91 P CA 0.698 63.884 63.100 0.144 0.000 0.828 91 P CB -0.234 31.536 31.700 0.117 0.000 0.788 92 L N -0.928 120.379 121.223 0.140 0.000 2.042 92 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 92 L C 2.847 179.781 176.870 0.107 0.000 1.076 92 L CA 1.337 56.254 54.840 0.128 0.000 0.749 92 L CB -0.977 41.168 42.059 0.142 0.000 0.893 92 L HN -0.102 nan 8.230 nan 0.000 0.432 93 L N -1.085 120.178 121.223 0.067 0.000 2.046 93 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 93 L C 2.476 179.354 176.870 0.013 0.000 1.077 93 L CA 0.746 55.541 54.840 -0.075 0.000 0.747 93 L CB -0.417 41.533 42.059 -0.182 0.000 0.896 93 L HN 0.223 nan 8.230 nan 0.000 0.432 94 L N -0.776 120.485 121.223 0.064 0.000 2.083 94 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 94 L C 2.352 179.332 176.870 0.183 0.000 1.083 94 L CA 1.457 56.333 54.840 0.060 0.000 0.752 94 L CB -1.115 40.971 42.059 0.044 0.000 0.899 94 L HN 0.192 nan 8.230 nan 0.000 0.433 95 L N -0.446 120.875 121.223 0.163 0.000 2.017 95 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 95 L C 2.203 179.188 176.870 0.193 0.000 1.073 95 L CA 1.806 56.741 54.840 0.158 0.000 0.745 95 L CB -0.949 41.175 42.059 0.107 0.000 0.894 95 L HN 0.251 nan 8.230 nan 0.000 0.432 96 D N -0.508 120.039 120.400 0.245 0.000 2.104 96 D HA -0.213 4.426 4.640 -0.001 0.000 0.194 96 D C 2.341 178.913 176.300 0.453 0.000 0.994 96 D CA 1.702 55.939 54.000 0.395 0.000 0.830 96 D CB -0.179 40.927 40.800 0.509 0.000 0.959 96 D HN 0.369 nan 8.370 nan 0.000 0.452 97 L N 0.391 121.890 121.223 0.459 0.000 2.083 97 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 97 L C 2.501 179.617 176.870 0.410 0.000 1.083 97 L CA 1.124 56.273 54.840 0.514 0.000 0.752 97 L CB -0.298 42.094 42.059 0.555 0.000 0.899 97 L HN -0.017 nan 8.230 nan 0.000 0.433 98 A N -0.230 122.852 122.820 0.436 0.000 1.930 98 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 98 A C 2.203 179.714 177.584 -0.122 0.000 1.175 98 A CA 1.188 53.262 52.037 0.062 0.000 0.627 98 A CB -0.486 18.647 19.000 0.223 0.000 0.815 98 A HN 0.370 nan 8.150 nan 0.000 0.443 99 L N -1.208 120.033 121.223 0.030 0.000 2.179 99 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 99 L C 2.423 179.367 176.870 0.123 0.000 1.096 99 L CA 0.416 55.250 54.840 -0.010 0.000 0.779 99 L CB -0.410 41.542 42.059 -0.178 0.000 0.922 99 L HN 0.359 nan 8.230 nan 0.000 0.443 100 L N 0.250 121.614 121.223 0.235 0.000 2.042 100 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 100 L C 2.130 178.955 176.870 -0.075 0.000 1.076 100 L CA 1.890 56.824 54.840 0.158 0.000 0.749 100 L CB -0.245 41.882 42.059 0.114 0.000 0.893 100 L HN 0.224 nan 8.230 nan 0.000 0.432 101 V N -4.389 115.353 119.914 -0.287 0.000 3.621 101 V HA 0.301 4.421 4.120 -0.001 0.000 0.285 101 V C 0.741 176.624 176.094 -0.351 0.000 1.346 101 V CA 0.536 62.585 62.300 -0.418 0.000 1.104 101 V CB -0.521 30.838 31.823 -0.774 0.000 0.913 101 V HN 0.539 nan 8.190 nan 0.000 0.432 102 D N 0.241 120.481 120.400 -0.267 0.000 2.947 102 D HA -0.134 4.505 4.640 -0.001 0.000 0.224 102 D C 0.490 176.630 176.300 -0.266 0.000 1.132 102 D CA 0.764 54.639 54.000 -0.208 0.000 0.801 102 D CB -1.201 39.511 40.800 -0.148 0.000 1.097 102 D HN 1.194 nan 8.370 nan 0.000 0.431 103 A N 0.534 123.108 122.820 -0.410 0.000 2.520 103 A HA 0.287 4.606 4.320 -0.001 0.000 0.235 103 A C 0.569 178.044 177.584 -0.182 0.000 1.065 103 A CA 0.532 52.315 52.037 -0.424 0.000 0.764 103 A CB 0.379 18.991 19.000 -0.647 0.000 1.002 103 A HN 0.357 nan 8.150 nan 0.000 0.502 104 D N 0.722 121.059 120.400 -0.105 0.000 2.329 104 D HA 0.104 4.744 4.640 -0.001 0.000 0.246 104 D C 1.128 177.426 176.300 -0.003 0.000 1.111 104 D CA -0.161 53.813 54.000 -0.043 0.000 0.941 104 D CB 0.866 41.655 40.800 -0.020 0.000 1.169 104 D HN 0.733 nan 8.370 nan 0.000 0.441 105 Q N 1.191 120.993 119.800 0.002 0.000 2.096 105 Q HA -0.183 4.157 4.340 -0.001 0.000 0.208 105 Q C 1.917 177.944 176.000 0.044 0.000 0.993 105 Q CA 2.149 57.964 55.803 0.020 0.000 0.862 105 Q CB -0.356 28.390 28.738 0.013 0.000 0.915 105 Q HN 0.728 nan 8.270 nan 0.000 0.416 106 G N -0.968 107.859 108.800 0.045 0.000 2.422 106 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 106 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 106 G C 1.336 176.295 174.900 0.098 0.000 1.146 106 G CA 1.268 46.405 45.100 0.062 0.000 0.769 106 G HN 0.374 nan 8.290 nan 0.000 0.547 107 T N 1.251 115.873 114.554 0.112 0.000 2.746 107 T HA -0.033 4.317 4.350 -0.001 0.000 0.267 107 T C 2.385 177.209 174.700 0.207 0.000 1.039 107 T CA 0.942 63.151 62.100 0.181 0.000 1.142 107 T CB -0.128 68.865 68.868 0.209 0.000 0.866 107 T HN 0.252 nan 8.240 nan 0.000 0.444 108 I N 0.568 121.240 120.570 0.169 0.000 2.179 108 I HA -0.119 4.050 4.170 -0.001 0.000 0.242 108 I C 2.433 178.630 176.117 0.133 0.000 1.088 108 I CA 1.027 62.426 61.300 0.166 0.000 1.357 108 I CB -0.344 37.726 38.000 0.115 0.000 1.051 108 I HN 0.192 nan 8.210 nan 0.000 0.409 109 L N 0.599 121.886 121.223 0.105 0.000 1.989 109 L HA -0.268 4.071 4.340 -0.001 0.000 0.211 109 L C 2.813 179.745 176.870 0.103 0.000 1.071 109 L CA 1.961 56.854 54.840 0.088 0.000 0.749 109 L CB -0.538 41.560 42.059 0.066 0.000 0.890 109 L HN 0.280 nan 8.230 nan 0.000 0.431 110 A N -0.468 122.429 122.820 0.127 0.000 1.933 110 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 110 A C 2.203 179.927 177.584 0.234 0.000 1.175 110 A CA 1.325 53.456 52.037 0.157 0.000 0.628 110 A CB -0.605 18.519 19.000 0.207 0.000 0.814 110 A HN 0.446 nan 8.150 nan 0.000 0.444 111 L N -0.686 120.670 121.223 0.220 0.000 2.017 111 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 111 L C 2.546 179.509 176.870 0.155 0.000 1.073 111 L CA 1.240 56.191 54.840 0.186 0.000 0.745 111 L CB -0.350 41.766 42.059 0.095 0.000 0.894 111 L HN 0.277 nan 8.230 nan 0.000 0.432 112 V N -0.349 119.642 119.914 0.128 0.000 2.453 112 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 112 V C 2.561 178.708 176.094 0.088 0.000 1.048 112 V CA 1.776 64.139 62.300 0.106 0.000 1.049 112 V CB -0.985 30.894 31.823 0.094 0.000 0.672 112 V HN 0.570 nan 8.190 nan 0.000 0.457 113 G N -0.159 108.689 108.800 0.081 0.000 2.421 113 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 113 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 113 G C 1.800 176.729 174.900 0.049 0.000 1.171 113 G CA 1.084 46.214 45.100 0.050 0.000 0.775 113 G HN 0.589 nan 8.290 nan 0.000 0.543 114 A N 0.733 123.604 122.820 0.085 0.000 1.908 114 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 114 A C 2.136 179.782 177.584 0.102 0.000 1.181 114 A CA 2.183 54.281 52.037 0.101 0.000 0.627 114 A CB -0.619 18.557 19.000 0.294 0.000 0.818 114 A HN 0.359 nan 8.150 nan 0.000 0.445 115 D N -0.532 119.940 120.400 0.119 0.000 2.117 115 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 115 D C 2.083 178.412 176.300 0.048 0.000 0.987 115 D CA 1.527 55.588 54.000 0.103 0.000 0.829 115 D CB -0.397 40.479 40.800 0.127 0.000 0.961 115 D HN 0.363 nan 8.370 nan 0.000 0.460 116 G N 1.159 109.981 108.800 0.036 0.000 2.459 116 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 116 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 116 G C 1.992 176.896 174.900 0.005 0.000 1.183 116 G CA 0.696 45.800 45.100 0.007 0.000 0.776 116 G HN 0.330 nan 8.290 nan 0.000 0.552 117 I N 0.445 121.023 120.570 0.013 0.000 2.118 117 I HA -0.285 3.884 4.170 -0.001 0.000 0.241 117 I C 2.830 178.957 176.117 0.017 0.000 1.070 117 I CA 1.818 63.127 61.300 0.014 0.000 1.327 117 I CB -0.260 37.745 38.000 0.008 0.000 1.034 117 I HN 0.247 nan 8.210 nan 0.000 0.405 118 M N 0.608 120.219 119.600 0.017 0.000 2.106 118 M HA -0.263 4.216 4.480 -0.001 0.000 0.259 118 M C 2.137 178.447 176.300 0.016 0.000 1.068 118 M CA 2.059 57.358 55.300 -0.001 0.000 1.100 118 M CB -0.021 32.576 32.600 -0.004 0.000 1.351 118 M HN 0.145 nan 8.290 nan 0.000 0.404 119 I N -0.232 120.362 120.570 0.041 0.000 2.500 119 I HA -0.049 4.120 4.170 -0.001 0.000 0.252 119 I C 2.583 178.761 176.117 0.102 0.000 1.142 119 I CA 1.292 62.671 61.300 0.131 0.000 1.451 119 I CB -2.026 36.039 38.000 0.107 0.000 1.093 119 I HN 0.418 nan 8.210 nan 0.000 0.430 120 G N 1.266 110.072 108.800 0.010 0.000 2.404 120 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.214 120 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.214 120 G C 1.728 176.554 174.900 -0.124 0.000 1.189 120 G CA 1.394 46.455 45.100 -0.065 0.000 0.789 120 G HN 0.435 nan 8.290 nan 0.000 0.533 121 T N -0.725 113.800 114.554 -0.048 0.000 2.788 121 T HA 0.047 4.397 4.350 -0.001 0.000 0.268 121 T C 2.437 177.124 174.700 -0.022 0.000 1.044 121 T CA 1.624 63.721 62.100 -0.005 0.000 1.139 121 T CB -0.673 68.334 68.868 0.232 0.000 0.867 121 T HN 0.243 nan 8.240 nan 0.000 0.454 122 G N 1.695 110.502 108.800 0.012 0.000 2.446 122 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.217 122 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.217 122 G C 1.453 176.344 174.900 -0.014 0.000 1.168 122 G CA 1.017 46.166 45.100 0.082 0.000 0.771 122 G HN 0.483 nan 8.290 nan 0.000 0.551 123 L N 0.747 121.770 121.223 -0.335 0.000 2.017 123 L HA 0.009 4.348 4.340 -0.001 0.000 0.208 123 L C 2.936 179.558 176.870 -0.414 0.000 1.073 123 L CA 1.418 55.813 54.840 -0.741 0.000 0.745 123 L CB -0.588 41.115 42.059 -0.593 0.000 0.894 123 L HN 0.079 nan 8.230 nan 0.000 0.432 124 V N 0.315 119.977 119.914 -0.420 0.000 2.282 124 V HA -0.281 3.838 4.120 -0.001 0.000 0.249 124 V C 2.612 178.423 176.094 -0.473 0.000 1.057 124 V CA 1.967 63.910 62.300 -0.595 0.000 1.032 124 V CB -1.650 29.530 31.823 -1.070 0.000 0.645 124 V HN 0.662 nan 8.190 nan 0.000 0.447 125 G N -0.629 108.037 108.800 -0.223 0.000 2.418 125 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 125 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 125 G C 1.674 176.721 174.900 0.246 0.000 1.158 125 G CA 0.901 46.109 45.100 0.180 0.000 0.771 125 G HN 0.641 nan 8.290 nan 0.000 0.545 126 A N -0.062 122.909 122.820 0.252 0.000 2.121 126 A HA 0.281 4.600 4.320 -0.001 0.000 0.218 126 A C 2.221 179.784 177.584 -0.035 0.000 1.154 126 A CA 0.772 52.881 52.037 0.121 0.000 0.679 126 A CB -0.168 18.907 19.000 0.125 0.000 0.795 126 A HN 0.380 nan 8.150 nan 0.000 0.458 127 L N -1.064 120.100 121.223 -0.098 0.000 2.513 127 L HA 0.060 4.399 4.340 -0.001 0.000 0.222 127 L C 0.497 177.327 176.870 -0.067 0.000 1.096 127 L CA -0.070 54.707 54.840 -0.105 0.000 0.857 127 L CB -0.263 41.685 42.059 -0.185 0.000 1.026 127 L HN 0.095 nan 8.230 nan 0.000 0.469 128 T N 0.851 115.367 114.554 -0.064 0.000 2.934 128 T HA -0.022 4.327 4.350 -0.001 0.000 0.306 128 T C 1.159 175.871 174.700 0.020 0.000 1.042 128 T CA 0.385 62.493 62.100 0.014 0.000 1.145 128 T CB 1.061 70.007 68.868 0.130 0.000 0.982 128 T HN 0.209 nan 8.240 nan 0.000 0.544 129 K N 1.496 121.949 120.400 0.089 0.000 2.262 129 K HA 0.110 4.429 4.320 -0.001 0.000 0.200 129 K C 0.434 177.117 176.600 0.138 0.000 1.049 129 K CA 0.316 56.678 56.287 0.125 0.000 0.979 129 K CB 0.402 32.964 32.500 0.103 0.000 0.773 129 K HN 0.323 nan 8.250 nan 0.000 0.474 130 V N 2.624 122.621 119.914 0.139 0.000 2.408 130 V HA -0.049 4.070 4.120 -0.001 0.000 0.267 130 V C 0.847 176.989 176.094 0.081 0.000 1.047 130 V CA -0.204 62.149 62.300 0.088 0.000 0.937 130 V CB 0.434 32.260 31.823 0.003 0.000 0.999 130 V HN 0.184 nan 8.190 nan 0.000 0.472 131 Y N 4.700 124.995 120.300 -0.007 0.000 2.069 131 Y HA -0.308 4.241 4.550 -0.001 0.000 0.278 131 Y C 2.724 178.620 175.900 -0.007 0.000 1.175 131 Y CA 2.194 60.278 58.100 -0.028 0.000 1.134 131 Y CB -0.510 38.043 38.460 0.155 0.000 0.965 131 Y HN 0.780 nan 8.280 nan 0.000 0.498 132 S N -0.918 114.901 115.700 0.198 0.000 2.368 132 S HA -0.243 4.227 4.470 -0.001 0.000 0.225 132 S C 1.894 176.644 174.600 0.249 0.000 1.030 132 S CA 1.513 59.826 58.200 0.189 0.000 0.999 132 S CB -1.263 61.905 63.200 -0.054 0.000 0.844 132 S HN 0.424 nan 8.310 nan 0.000 0.459 133 Y N 2.325 122.731 120.300 0.177 0.000 2.497 133 Y HA 0.195 4.744 4.550 -0.001 0.000 0.292 133 Y C 2.568 178.580 175.900 0.186 0.000 1.137 133 Y CA -0.117 58.063 58.100 0.132 0.000 1.285 133 Y CB -0.701 37.846 38.460 0.144 0.000 0.991 133 Y HN 0.272 nan 8.280 nan 0.000 0.556 134 R N -0.943 119.687 120.500 0.216 0.000 2.081 134 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 134 R C 1.711 178.078 176.300 0.111 0.000 1.131 134 R CA 1.718 57.868 56.100 0.083 0.000 0.960 134 R CB -0.573 29.498 30.300 -0.383 0.000 0.856 134 R HN 0.265 nan 8.270 nan 0.000 0.436 135 F N -0.334 119.832 119.950 0.360 0.000 2.456 135 F HA -0.065 4.461 4.527 -0.001 0.000 0.298 135 F C 2.193 178.194 175.800 0.335 0.000 1.104 135 F CA 0.387 58.589 58.000 0.336 0.000 1.435 135 F CB -0.405 38.697 39.000 0.170 0.000 1.078 135 F HN -0.218 nan 8.300 nan 0.000 0.546 136 V N -1.089 119.020 119.914 0.325 0.000 2.270 136 V HA -0.282 3.837 4.120 -0.001 0.000 0.245 136 V C 2.074 178.172 176.094 0.007 0.000 1.043 136 V CA 1.669 64.024 62.300 0.091 0.000 1.014 136 V CB -0.781 30.971 31.823 -0.117 0.000 0.645 136 V HN 0.392 nan 8.190 nan 0.000 0.447 137 W N -1.035 120.345 121.300 0.133 0.000 2.338 137 W HA -0.228 4.431 4.660 -0.001 0.000 0.304 137 W C 2.467 178.984 176.519 -0.002 0.000 1.212 137 W CA 1.340 58.714 57.345 0.048 0.000 1.264 137 W CB -0.602 28.886 29.460 0.047 0.000 1.142 137 W HN 0.404 nan 8.180 nan 0.000 0.512 138 W N 1.260 122.579 121.300 0.031 0.000 2.338 138 W HA -0.262 4.397 4.660 -0.001 0.000 0.304 138 W C 2.321 178.769 176.519 -0.117 0.000 1.212 138 W CA 2.915 60.087 57.345 -0.287 0.000 1.264 138 W CB -0.718 28.462 29.460 -0.465 0.000 1.142 138 W HN -0.123 nan 8.180 nan 0.000 0.512 139 A N 0.660 123.514 122.820 0.057 0.000 1.883 139 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 139 A C 2.040 179.480 177.584 -0.239 0.000 1.186 139 A CA 2.260 54.199 52.037 -0.163 0.000 0.624 139 A CB -1.074 17.988 19.000 0.102 0.000 0.822 139 A HN 0.428 nan 8.150 nan 0.000 0.444 140 I N -0.910 119.589 120.570 -0.119 0.000 2.226 140 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 140 I C 2.797 178.844 176.117 -0.118 0.000 1.100 140 I CA 1.456 62.702 61.300 -0.091 0.000 1.374 140 I CB -0.475 37.517 38.000 -0.014 0.000 1.057 140 I HN 0.402 nan 8.210 nan 0.000 0.413 141 S N 0.454 116.067 115.700 -0.144 0.000 2.359 141 S HA -0.209 4.260 4.470 -0.001 0.000 0.224 141 S C 2.089 176.531 174.600 -0.264 0.000 1.035 141 S CA 2.410 60.505 58.200 -0.176 0.000 1.018 141 S CB -0.374 62.698 63.200 -0.213 0.000 0.876 141 S HN 0.449 nan 8.310 nan 0.000 0.448 142 T N 1.957 116.221 114.554 -0.483 0.000 2.746 142 T HA 0.032 4.381 4.350 -0.001 0.000 0.267 142 T C 2.081 176.641 174.700 -0.234 0.000 1.039 142 T CA 1.275 63.098 62.100 -0.460 0.000 1.142 142 T CB -0.717 67.653 68.868 -0.831 0.000 0.866 142 T HN 0.527 nan 8.240 nan 0.000 0.444 143 A N 1.490 124.188 122.820 -0.204 0.000 1.940 143 A HA 0.118 4.437 4.320 -0.001 0.000 0.219 143 A C 2.631 180.200 177.584 -0.025 0.000 1.176 143 A CA 1.837 53.815 52.037 -0.098 0.000 0.631 143 A CB -1.049 17.895 19.000 -0.094 0.000 0.814 143 A HN 0.514 nan 8.150 nan 0.000 0.446 144 A N -0.584 122.217 122.820 -0.032 0.000 1.930 144 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 144 A C 2.254 179.902 177.584 0.107 0.000 1.175 144 A CA 1.804 53.864 52.037 0.039 0.000 0.627 144 A CB -0.525 18.483 19.000 0.013 0.000 0.815 144 A HN 0.668 nan 8.150 nan 0.000 0.443 145 M N -0.525 119.102 119.600 0.045 0.000 2.159 145 M HA -0.079 4.401 4.480 -0.001 0.000 0.263 145 M C 1.734 178.098 176.300 0.107 0.000 1.063 145 M CA 1.616 56.974 55.300 0.098 0.000 1.110 145 M CB -0.271 32.358 32.600 0.047 0.000 1.374 145 M HN 0.384 nan 8.290 nan 0.000 0.411 146 L N -0.669 120.597 121.223 0.072 0.000 2.093 146 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 146 L C 2.582 179.527 176.870 0.124 0.000 1.085 146 L CA 1.240 56.129 54.840 0.082 0.000 0.755 146 L CB -1.017 41.072 42.059 0.049 0.000 0.904 146 L HN 0.400 nan 8.230 nan 0.000 0.435 147 Y N 1.058 121.376 120.300 0.030 0.000 2.097 147 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 147 Y C 2.373 178.326 175.900 0.087 0.000 1.152 147 Y CA 1.549 59.668 58.100 0.032 0.000 1.136 147 Y CB -0.375 38.079 38.460 -0.011 0.000 0.975 147 Y HN -0.020 nan 8.280 nan 0.000 0.498 148 I N 0.102 120.626 120.570 -0.076 0.000 2.151 148 I HA -0.381 3.789 4.170 -0.001 0.000 0.243 148 I C 2.425 178.411 176.117 -0.217 0.000 1.080 148 I CA 1.725 62.915 61.300 -0.184 0.000 1.339 148 I CB -0.493 37.518 38.000 0.018 0.000 1.039 148 I HN 0.304 nan 8.210 nan 0.000 0.409 149 L N -1.090 120.077 121.223 -0.093 0.000 2.093 149 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 149 L C 2.603 179.480 176.870 0.011 0.000 1.085 149 L CA 1.318 56.108 54.840 -0.083 0.000 0.755 149 L CB -0.772 41.273 42.059 -0.023 0.000 0.904 149 L HN 0.260 nan 8.230 nan 0.000 0.435 150 Y N 0.590 120.861 120.300 -0.048 0.000 2.089 150 Y HA -0.273 4.277 4.550 -0.001 0.000 0.282 150 Y C 2.532 178.476 175.900 0.074 0.000 1.139 150 Y CA 1.908 60.055 58.100 0.078 0.000 1.123 150 Y CB -0.253 38.188 38.460 -0.032 0.000 0.980 150 Y HN -0.200 nan 8.280 nan 0.000 0.493 151 V N 0.040 119.979 119.914 0.041 0.000 2.282 151 V HA -0.353 3.766 4.120 -0.001 0.000 0.249 151 V C 2.350 178.374 176.094 -0.116 0.000 1.057 151 V CA 1.946 64.209 62.300 -0.062 0.000 1.032 151 V CB -0.907 30.716 31.823 -0.334 0.000 0.645 151 V HN 0.389 nan 8.190 nan 0.000 0.447 152 L N -1.434 119.624 121.223 -0.275 0.000 2.083 152 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 152 L C 2.023 178.919 176.870 0.044 0.000 1.083 152 L CA 1.934 56.605 54.840 -0.281 0.000 0.752 152 L CB -0.834 41.027 42.059 -0.330 0.000 0.899 152 L HN 0.353 nan 8.230 nan 0.000 0.433 153 F N -1.764 118.110 119.950 -0.127 0.000 2.123 153 F HA -0.160 4.367 4.527 -0.001 0.000 0.289 153 F C 2.157 177.787 175.800 -0.283 0.000 1.099 153 F CA 1.204 59.086 58.000 -0.197 0.000 1.234 153 F CB -0.157 38.695 39.000 -0.246 0.000 1.034 153 F HN -0.039 nan 8.300 nan 0.000 0.479 154 F N 0.212 120.028 119.950 -0.223 0.000 2.118 154 F HA 0.079 4.606 4.527 -0.001 0.000 0.293 154 F C 2.483 178.229 175.800 -0.090 0.000 1.102 154 F CA 1.218 59.064 58.000 -0.258 0.000 1.247 154 F CB -1.287 37.456 39.000 -0.428 0.000 1.017 154 F HN 0.024 nan 8.300 nan 0.000 0.475 155 G N 0.202 109.109 108.800 0.177 0.000 2.770 155 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.212 155 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.212 155 G C 1.418 176.462 174.900 0.241 0.000 1.357 155 G CA 0.730 45.963 45.100 0.221 0.000 0.837 155 G HN 0.103 nan 8.290 nan 0.000 0.610 156 F N 1.441 121.365 119.950 -0.043 0.000 2.039 156 F HA -0.213 4.313 4.527 -0.001 0.000 0.296 156 F C 3.221 178.920 175.800 -0.167 0.000 1.119 156 F CA 1.823 59.721 58.000 -0.169 0.000 1.211 156 F CB -1.379 37.526 39.000 -0.158 0.000 0.956 156 F HN 0.125 nan 8.300 nan 0.000 0.496 157 T N -0.833 113.930 114.554 0.348 0.000 2.649 157 T HA -0.321 4.028 4.350 -0.001 0.000 0.268 157 T C 2.282 177.002 174.700 0.033 0.000 1.036 157 T CA 2.059 64.350 62.100 0.320 0.000 1.157 157 T CB -0.835 67.986 68.868 -0.077 0.000 0.861 157 T HN 0.341 nan 8.240 nan 0.000 0.445 158 S N 0.369 116.048 115.700 -0.037 0.000 2.359 158 S HA -0.128 4.342 4.470 -0.001 0.000 0.224 158 S C 2.016 176.579 174.600 -0.060 0.000 1.035 158 S CA 1.590 59.759 58.200 -0.052 0.000 1.018 158 S CB -0.253 62.933 63.200 -0.023 0.000 0.876 158 S HN 0.469 nan 8.310 nan 0.000 0.448 159 K N 0.161 120.505 120.400 -0.094 0.000 2.439 159 K HA 0.189 4.508 4.320 -0.001 0.000 0.197 159 K C 1.697 178.187 176.600 -0.183 0.000 1.041 159 K CA 0.686 56.883 56.287 -0.149 0.000 0.970 159 K CB -0.223 32.147 32.500 -0.217 0.000 0.773 159 K HN 0.435 nan 8.250 nan 0.000 0.479 160 A N 0.692 123.399 122.820 -0.189 0.000 2.238 160 A HA -0.021 4.298 4.320 -0.001 0.000 0.208 160 A C 1.029 178.579 177.584 -0.056 0.000 1.177 160 A CA 0.651 52.593 52.037 -0.157 0.000 0.804 160 A CB 0.033 18.977 19.000 -0.094 0.000 0.823 160 A HN 0.178 nan 8.150 nan 0.000 0.482 161 E N 0.191 120.358 120.200 -0.054 0.000 2.489 161 E HA -0.022 4.327 4.350 -0.001 0.000 0.193 161 E C 1.407 177.982 176.600 -0.041 0.000 1.057 161 E CA 0.879 57.257 56.400 -0.038 0.000 0.866 161 E CB -0.080 29.596 29.700 -0.039 0.000 0.916 161 E HN 0.711 nan 8.360 nan 0.000 0.500 162 S N -0.981 114.686 115.700 -0.055 0.000 2.540 162 S HA 0.193 4.662 4.470 -0.001 0.000 0.218 162 S C 1.001 175.573 174.600 -0.045 0.000 0.977 162 S CA -0.334 57.836 58.200 -0.049 0.000 0.918 162 S CB 0.235 63.399 63.200 -0.059 0.000 0.806 162 S HN -0.069 nan 8.310 nan 0.000 0.496 163 M N 1.522 121.094 119.600 -0.047 0.000 2.679 163 M HA 0.549 5.028 4.480 -0.001 0.000 0.287 163 M C 0.287 176.574 176.300 -0.022 0.000 1.202 163 M CA -0.591 54.687 55.300 -0.036 0.000 0.911 163 M CB 0.242 32.816 32.600 -0.043 0.000 1.556 163 M HN 0.005 nan 8.290 nan 0.000 0.511 164 R N 1.684 122.175 120.500 -0.015 0.000 2.694 164 R HA 0.168 4.508 4.340 -0.001 0.000 0.268 164 R C -1.503 174.791 176.300 -0.011 0.000 1.061 164 R CA -1.443 54.649 56.100 -0.012 0.000 1.133 164 R CB -0.263 30.032 30.300 -0.009 0.000 1.020 164 R HN 0.392 nan 8.270 nan 0.000 0.475 165 P HA -0.227 nan 4.420 nan 0.000 0.216 165 P C 0.913 178.206 177.300 -0.011 0.000 1.150 165 P CA 1.314 64.407 63.100 -0.012 0.000 0.843 165 P CB 0.384 32.075 31.700 -0.015 0.000 0.787 166 E N 0.660 120.852 120.200 -0.014 0.000 2.110 166 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 166 E C 1.855 178.447 176.600 -0.014 0.000 0.988 166 E CA 1.325 57.715 56.400 -0.017 0.000 0.804 166 E CB -1.343 28.345 29.700 -0.019 0.000 0.745 166 E HN 0.046 nan 8.360 nan 0.000 0.458 167 V N 0.848 120.758 119.914 -0.006 0.000 2.323 167 V HA -0.109 4.010 4.120 -0.001 0.000 0.244 167 V C 2.465 178.585 176.094 0.044 0.000 1.041 167 V CA 1.665 63.966 62.300 0.001 0.000 1.025 167 V CB -0.982 30.837 31.823 -0.007 0.000 0.656 167 V HN 0.450 nan 8.190 nan 0.000 0.451 168 A N 0.898 123.745 122.820 0.045 0.000 1.972 168 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 168 A C 2.514 180.148 177.584 0.083 0.000 1.169 168 A CA 2.178 54.278 52.037 0.104 0.000 0.635 168 A CB -0.654 18.377 19.000 0.052 0.000 0.810 168 A HN 0.671 nan 8.150 nan 0.000 0.446 169 S N -0.698 115.013 115.700 0.018 0.000 2.345 169 S HA -0.165 4.304 4.470 -0.001 0.000 0.220 169 S C 1.899 176.475 174.600 -0.041 0.000 1.031 169 S CA 1.868 60.056 58.200 -0.021 0.000 0.996 169 S CB -1.369 61.815 63.200 -0.028 0.000 0.882 169 S HN 0.453 nan 8.310 nan 0.000 0.445 170 T N 2.055 116.589 114.554 -0.033 0.000 2.699 170 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 170 T C 1.337 175.998 174.700 -0.065 0.000 1.036 170 T CA 1.630 63.687 62.100 -0.071 0.000 1.147 170 T CB -0.620 68.195 68.868 -0.090 0.000 0.862 170 T HN 0.456 nan 8.240 nan 0.000 0.446 171 F N 3.319 123.208 119.950 -0.101 0.000 2.102 171 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 171 F C 2.350 178.120 175.800 -0.050 0.000 1.105 171 F CA 1.429 59.389 58.000 -0.068 0.000 1.239 171 F CB -0.461 38.519 39.000 -0.034 0.000 0.991 171 F HN -0.024 nan 8.300 nan 0.000 0.474 172 K N 0.908 121.018 120.400 -0.483 0.000 2.074 172 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 172 K C 1.937 178.315 176.600 -0.368 0.000 1.048 172 K CA 2.180 58.159 56.287 -0.513 0.000 0.926 172 K CB -1.387 30.970 32.500 -0.239 0.000 0.713 172 K HN 0.321 nan 8.250 nan 0.000 0.444 173 V N 2.422 122.191 119.914 -0.242 0.000 2.255 173 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 173 V C 2.766 178.752 176.094 -0.180 0.000 1.051 173 V CA 1.862 64.061 62.300 -0.168 0.000 1.018 173 V CB -0.439 31.304 31.823 -0.133 0.000 0.641 173 V HN 0.279 nan 8.190 nan 0.000 0.445 174 L N -0.437 120.646 121.223 -0.234 0.000 2.012 174 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 174 L C 2.779 179.589 176.870 -0.100 0.000 1.073 174 L CA 2.118 56.843 54.840 -0.191 0.000 0.748 174 L CB -0.735 41.171 42.059 -0.255 0.000 0.891 174 L HN 0.322 nan 8.230 nan 0.000 0.431 175 R N 0.796 121.082 120.500 -0.357 0.000 2.083 175 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 175 R C 1.912 178.107 176.300 -0.175 0.000 1.137 175 R CA 2.151 58.045 56.100 -0.343 0.000 0.951 175 R CB -0.351 29.498 30.300 -0.751 0.000 0.851 175 R HN 0.507 nan 8.270 nan 0.000 0.434 176 N N -0.398 118.203 118.700 -0.166 0.000 2.120 176 N HA -0.148 4.592 4.740 -0.001 0.000 0.188 176 N C 1.817 177.313 175.510 -0.025 0.000 1.024 176 N CA 1.274 54.281 53.050 -0.073 0.000 0.852 176 N CB 0.023 38.470 38.487 -0.067 0.000 1.003 176 N HN 0.026 nan 8.380 nan 0.000 0.424 177 V N 1.066 120.979 119.914 -0.001 0.000 2.407 177 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 177 V C 2.151 178.318 176.094 0.121 0.000 1.055 177 V CA 1.722 64.068 62.300 0.077 0.000 1.049 177 V CB -0.701 31.194 31.823 0.119 0.000 0.662 177 V HN 0.414 nan 8.190 nan 0.000 0.455 178 T N -0.103 114.493 114.554 0.070 0.000 2.674 178 T HA -0.166 4.183 4.350 -0.001 0.000 0.265 178 T C 1.972 176.615 174.700 -0.096 0.000 1.039 178 T CA 1.657 63.713 62.100 -0.073 0.000 1.150 178 T CB -0.311 68.346 68.868 -0.352 0.000 0.864 178 T HN 0.280 nan 8.240 nan 0.000 0.427 179 V N 1.397 121.251 119.914 -0.100 0.000 2.324 179 V HA -0.168 3.951 4.120 -0.001 0.000 0.250 179 V C 2.646 178.771 176.094 0.052 0.000 1.060 179 V CA 1.450 63.719 62.300 -0.051 0.000 1.042 179 V CB -0.744 31.030 31.823 -0.082 0.000 0.650 179 V HN 0.326 nan 8.190 nan 0.000 0.450 180 V N -0.660 119.295 119.914 0.068 0.000 2.379 180 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 180 V C 2.211 178.402 176.094 0.163 0.000 1.044 180 V CA 1.617 63.970 62.300 0.088 0.000 1.036 180 V CB -0.395 31.465 31.823 0.061 0.000 0.664 180 V HN 0.419 nan 8.190 nan 0.000 0.453 181 L N -1.803 119.568 121.223 0.248 0.000 2.056 181 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 181 L C 2.498 179.676 176.870 0.514 0.000 1.078 181 L CA 1.678 56.724 54.840 0.343 0.000 0.749 181 L CB -0.562 41.745 42.059 0.413 0.000 0.901 181 L HN 0.387 nan 8.230 nan 0.000 0.433 182 W N 0.374 121.781 121.300 0.178 0.000 2.355 182 W HA -0.139 4.520 4.660 -0.001 0.000 0.309 182 W C 2.930 179.560 176.519 0.185 0.000 1.206 182 W CA 1.063 58.495 57.345 0.145 0.000 1.284 182 W CB -1.154 28.291 29.460 -0.026 0.000 1.145 182 W HN -0.001 nan 8.180 nan 0.000 0.502 183 S N 0.046 115.948 115.700 0.336 0.000 2.407 183 S HA -0.237 4.232 4.470 -0.001 0.000 0.235 183 S C 1.914 176.630 174.600 0.193 0.000 1.036 183 S CA 1.640 59.964 58.200 0.206 0.000 1.013 183 S CB -0.697 62.580 63.200 0.129 0.000 0.820 183 S HN 0.269 nan 8.310 nan 0.000 0.476 184 A N -0.477 122.454 122.820 0.186 0.000 2.119 184 A HA 0.077 4.396 4.320 -0.001 0.000 0.216 184 A C 1.671 179.306 177.584 0.085 0.000 1.152 184 A CA 0.628 52.715 52.037 0.083 0.000 0.708 184 A CB -0.573 18.410 19.000 -0.028 0.000 0.805 184 A HN 0.534 nan 8.150 nan 0.000 0.460 185 Y N 0.855 121.207 120.300 0.087 0.000 2.145 185 Y HA -0.114 4.436 4.550 -0.001 0.000 0.286 185 Y C 0.027 176.104 175.900 0.295 0.000 1.145 185 Y CA 2.067 60.260 58.100 0.156 0.000 1.148 185 Y CB -1.280 37.130 38.460 -0.084 0.000 0.981 185 Y HN 0.314 nan 8.280 nan 0.000 0.507 186 P HA -0.147 nan 4.420 nan 0.000 0.216 186 P C 1.724 179.458 177.300 0.722 0.000 1.150 186 P CA 1.729 65.153 63.100 0.539 0.000 0.837 186 P CB -0.036 31.806 31.700 0.236 0.000 0.786 187 V N 0.242 120.425 119.914 0.447 0.000 2.358 187 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 187 V C 2.876 179.113 176.094 0.237 0.000 1.047 187 V CA 1.606 64.096 62.300 0.316 0.000 1.035 187 V CB -1.185 30.750 31.823 0.186 0.000 0.658 187 V HN -0.069 nan 8.190 nan 0.000 0.452 188 V N -1.104 118.909 119.914 0.164 0.000 2.255 188 V HA -0.325 3.794 4.120 -0.001 0.000 0.247 188 V C 2.031 178.257 176.094 0.220 0.000 1.051 188 V CA 2.505 64.804 62.300 -0.001 0.000 1.018 188 V CB -0.854 30.725 31.823 -0.407 0.000 0.641 188 V HN 0.760 nan 8.190 nan 0.000 0.445 189 W N 0.076 121.540 121.300 0.274 0.000 2.325 189 W HA -0.258 4.401 4.660 -0.001 0.000 0.299 189 W C 2.280 178.912 176.519 0.188 0.000 1.215 189 W CA 1.728 59.306 57.345 0.390 0.000 1.244 189 W CB -0.095 29.724 29.460 0.598 0.000 1.140 189 W HN 0.202 nan 8.180 nan 0.000 0.523 190 L N 1.030 122.598 121.223 0.575 0.000 2.093 190 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 190 L C 2.159 179.127 176.870 0.164 0.000 1.085 190 L CA 2.039 57.010 54.840 0.219 0.000 0.755 190 L CB -0.538 41.450 42.059 -0.118 0.000 0.904 190 L HN 0.252 nan 8.230 nan 0.000 0.435 191 I N -3.696 116.951 120.570 0.128 0.000 3.883 191 I HA 0.389 4.558 4.170 -0.001 0.000 0.326 191 I C 1.108 177.266 176.117 0.068 0.000 1.283 191 I CA 0.057 61.404 61.300 0.078 0.000 1.161 191 I CB -0.653 37.371 38.000 0.041 0.000 1.012 191 I HN 0.079 nan 8.210 nan 0.000 0.421 192 G N 0.698 109.542 108.800 0.072 0.000 2.641 192 G HA2 0.240 4.200 3.960 -0.001 0.000 0.239 192 G HA3 0.240 4.200 3.960 -0.001 0.000 0.239 192 G C 0.525 175.442 174.900 0.029 0.000 1.402 192 G CA 0.084 45.208 45.100 0.040 0.000 1.046 192 G HN 0.123 nan 8.290 nan 0.000 0.565 193 S N -0.091 115.622 115.700 0.023 0.000 2.399 193 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 193 S C 2.100 176.681 174.600 -0.032 0.000 1.022 193 S CA 1.838 60.051 58.200 0.022 0.000 0.983 193 S CB -0.171 63.061 63.200 0.054 0.000 0.803 193 S HN 0.589 nan 8.310 nan 0.000 0.480 194 E N 0.620 120.634 120.200 -0.310 0.000 2.371 194 E HA 0.184 4.533 4.350 -0.001 0.000 0.194 194 E C 1.521 177.624 176.600 -0.828 0.000 1.012 194 E CA 0.619 56.563 56.400 -0.760 0.000 0.860 194 E CB -0.252 28.384 29.700 -1.774 0.000 0.811 194 E HN 0.461 nan 8.360 nan 0.000 0.502 195 G N 0.116 108.702 108.800 -0.356 0.000 3.374 195 G HA2 0.359 4.319 3.960 -0.001 0.000 0.200 195 G HA3 0.359 4.319 3.960 -0.001 0.000 0.200 195 G C 0.988 176.143 174.900 0.425 0.000 1.801 195 G CA 0.014 45.161 45.100 0.078 0.000 0.842 195 G HN 0.190 nan 8.290 nan 0.000 0.688 196 A N -0.536 122.506 122.820 0.369 0.000 2.239 196 A HA 0.405 4.724 4.320 -0.001 0.000 0.209 196 A C 1.964 179.699 177.584 0.253 0.000 1.171 196 A CA 1.490 53.717 52.037 0.316 0.000 0.768 196 A CB -0.929 18.151 19.000 0.133 0.000 0.790 196 A HN 2.160 nan 8.150 nan 0.000 0.478 197 G N -0.476 108.445 108.800 0.201 0.000 2.283 197 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.280 197 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.280 197 G C 0.700 175.652 174.900 0.088 0.000 1.029 197 G CA 0.782 45.959 45.100 0.130 0.000 0.840 197 G HN 0.504 nan 8.290 nan 0.000 0.505 198 I N -1.002 119.613 120.570 0.075 0.000 2.296 198 I HA 0.013 4.182 4.170 -0.001 0.000 0.242 198 I C 1.437 177.572 176.117 0.030 0.000 1.087 198 I CA 0.648 61.975 61.300 0.046 0.000 1.393 198 I CB -0.103 37.918 38.000 0.034 0.000 1.093 198 I HN 0.082 nan 8.210 nan 0.000 0.421 199 V N 3.954 123.883 119.914 0.024 0.000 2.461 199 V HA 0.178 4.297 4.120 -0.001 0.000 0.275 199 V C -1.913 174.194 176.094 0.021 0.000 1.047 199 V CA -1.493 60.812 62.300 0.008 0.000 0.955 199 V CB 0.679 32.490 31.823 -0.018 0.000 0.988 199 V HN 0.116 nan 8.190 nan 0.000 0.471 200 P HA 0.039 nan 4.420 nan 0.000 0.269 200 P C 0.800 178.138 177.300 0.062 0.000 1.215 200 P CA -0.378 62.748 63.100 0.043 0.000 0.780 200 P CB 1.087 32.813 31.700 0.043 0.000 0.898 201 L N 2.949 124.226 121.223 0.090 0.000 2.051 201 L HA -0.257 4.082 4.340 -0.001 0.000 0.214 201 L C 2.311 179.283 176.870 0.170 0.000 1.076 201 L CA 2.202 57.129 54.840 0.145 0.000 0.758 201 L CB -1.432 40.729 42.059 0.170 0.000 0.890 201 L HN 0.511 nan 8.230 nan 0.000 0.433 202 N N -0.088 118.711 118.700 0.164 0.000 2.084 202 N HA -0.249 4.490 4.740 -0.001 0.000 0.190 202 N C 1.974 177.576 175.510 0.153 0.000 1.030 202 N CA 2.344 55.531 53.050 0.228 0.000 0.849 202 N CB -0.861 37.756 38.487 0.215 0.000 1.012 202 N HN 0.491 nan 8.380 nan 0.000 0.423 203 I N 1.468 122.069 120.570 0.052 0.000 2.226 203 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 203 I C 2.794 178.826 176.117 -0.143 0.000 1.100 203 I CA 1.391 62.645 61.300 -0.077 0.000 1.374 203 I CB -0.383 37.581 38.000 -0.060 0.000 1.057 203 I HN 0.291 nan 8.210 nan 0.000 0.413 204 E N 0.863 121.026 120.200 -0.063 0.000 2.110 204 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 204 E C 2.006 178.582 176.600 -0.039 0.000 0.988 204 E CA 1.921 58.259 56.400 -0.103 0.000 0.804 204 E CB 0.043 29.747 29.700 0.006 0.000 0.745 204 E HN 0.405 nan 8.360 nan 0.000 0.458 205 T N 1.683 116.290 114.554 0.087 0.000 2.746 205 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 205 T C 1.798 176.512 174.700 0.024 0.000 1.039 205 T CA 1.268 63.476 62.100 0.180 0.000 1.142 205 T CB -0.330 68.692 68.868 0.256 0.000 0.866 205 T HN 0.233 nan 8.240 nan 0.000 0.444 206 L N 1.103 122.101 121.223 -0.375 0.000 2.046 206 L HA 0.039 4.378 4.340 -0.001 0.000 0.208 206 L C 2.088 178.708 176.870 -0.417 0.000 1.077 206 L CA 1.617 55.973 54.840 -0.805 0.000 0.747 206 L CB -0.896 40.242 42.059 -1.535 0.000 0.896 206 L HN 0.227 nan 8.230 nan 0.000 0.432 207 L N -1.585 119.437 121.223 -0.335 0.000 2.046 207 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 207 L C 2.475 179.219 176.870 -0.210 0.000 1.077 207 L CA 1.187 55.842 54.840 -0.309 0.000 0.747 207 L CB -0.672 41.145 42.059 -0.403 0.000 0.896 207 L HN 0.232 nan 8.230 nan 0.000 0.432 208 F N 0.358 120.272 119.950 -0.060 0.000 2.234 208 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 208 F C 2.526 178.413 175.800 0.146 0.000 1.087 208 F CA 1.392 59.419 58.000 0.046 0.000 1.340 208 F CB -0.623 38.487 39.000 0.183 0.000 1.031 208 F HN 0.146 nan 8.300 nan 0.000 0.500 209 M N -1.510 118.272 119.600 0.303 0.000 2.200 209 M HA -0.056 4.424 4.480 -0.001 0.000 0.265 209 M C 1.703 178.075 176.300 0.119 0.000 1.066 209 M CA 1.653 57.094 55.300 0.235 0.000 1.127 209 M CB -1.053 31.601 32.600 0.090 0.000 1.379 209 M HN -0.137 nan 8.290 nan 0.000 0.420 210 V N 1.493 121.422 119.914 0.024 0.000 2.295 210 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 210 V C 2.582 178.707 176.094 0.052 0.000 1.049 210 V CA 1.906 64.203 62.300 -0.005 0.000 1.024 210 V CB -0.771 31.000 31.823 -0.087 0.000 0.648 210 V HN 0.574 nan 8.190 nan 0.000 0.447 211 L N -0.496 120.752 121.223 0.042 0.000 2.027 211 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 211 L C 2.389 179.409 176.870 0.249 0.000 1.074 211 L CA 1.581 56.458 54.840 0.061 0.000 0.745 211 L CB -0.822 41.080 42.059 -0.262 0.000 0.898 211 L HN 0.284 nan 8.230 nan 0.000 0.433 212 D N -0.018 120.591 120.400 0.348 0.000 2.106 212 D HA -0.174 4.465 4.640 -0.001 0.000 0.191 212 D C 2.316 178.804 176.300 0.312 0.000 0.997 212 D CA 1.279 55.532 54.000 0.423 0.000 0.834 212 D CB -0.354 40.789 40.800 0.572 0.000 0.956 212 D HN 0.036 nan 8.370 nan 0.000 0.448 213 V N 0.495 120.548 119.914 0.231 0.000 2.343 213 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 213 V C 2.458 178.667 176.094 0.192 0.000 1.051 213 V CA 1.683 64.086 62.300 0.172 0.000 1.036 213 V CB -0.480 31.397 31.823 0.089 0.000 0.654 213 V HN 0.140 nan 8.190 nan 0.000 0.451 214 S N 0.337 116.146 115.700 0.181 0.000 2.368 214 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 214 S C 2.096 176.848 174.600 0.254 0.000 1.030 214 S CA 1.412 59.724 58.200 0.187 0.000 0.999 214 S CB -0.410 62.880 63.200 0.149 0.000 0.844 214 S HN 0.652 nan 8.310 nan 0.000 0.459 215 A N 0.663 123.650 122.820 0.280 0.000 2.167 215 A HA 0.078 4.397 4.320 -0.001 0.000 0.214 215 A C 1.917 179.674 177.584 0.287 0.000 1.151 215 A CA 0.893 53.117 52.037 0.313 0.000 0.735 215 A CB -0.042 19.146 19.000 0.314 0.000 0.802 215 A HN 0.414 nan 8.150 nan 0.000 0.467 216 K N -1.471 119.108 120.400 0.298 0.000 2.309 216 K HA 0.173 4.493 4.320 -0.001 0.000 0.210 216 K C 1.629 178.488 176.600 0.431 0.000 1.114 216 K CA 0.791 57.270 56.287 0.319 0.000 0.912 216 K CB 0.024 32.698 32.500 0.289 0.000 1.198 216 K HN 0.131 nan 8.250 nan 0.000 0.471 217 V N 1.319 121.453 119.914 0.367 0.000 2.488 217 V HA -0.095 4.024 4.120 -0.001 0.000 0.246 217 V C 2.192 178.532 176.094 0.410 0.000 1.046 217 V CA 2.139 64.680 62.300 0.401 0.000 1.053 217 V CB -0.641 31.301 31.823 0.198 0.000 0.679 217 V HN 0.510 nan 8.190 nan 0.000 0.458 218 G N -0.459 108.531 108.800 0.316 0.000 2.453 218 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.215 218 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.215 218 G C 1.556 176.621 174.900 0.275 0.000 1.201 218 G CA 1.015 46.269 45.100 0.258 0.000 0.784 218 G HN 0.434 nan 8.290 nan 0.000 0.545 219 F N 2.400 122.445 119.950 0.160 0.000 2.065 219 F HA -0.095 4.431 4.527 -0.001 0.000 0.298 219 F C 2.630 178.469 175.800 0.065 0.000 1.112 219 F CA 2.127 60.195 58.000 0.114 0.000 1.212 219 F CB -0.526 38.561 39.000 0.145 0.000 0.975 219 F HN 0.134 nan 8.300 nan 0.000 0.476 220 G N 0.564 109.592 108.800 0.380 0.000 2.446 220 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 220 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 220 G C 1.790 176.595 174.900 -0.159 0.000 1.168 220 G CA 1.105 46.209 45.100 0.006 0.000 0.771 220 G HN 0.445 nan 8.290 nan 0.000 0.551 221 L N 0.034 121.377 121.223 0.199 0.000 2.013 221 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 221 L C 2.906 179.791 176.870 0.024 0.000 1.073 221 L CA 1.060 56.029 54.840 0.215 0.000 0.753 221 L CB -0.372 41.860 42.059 0.287 0.000 0.890 221 L HN 0.229 nan 8.230 nan 0.000 0.432 222 I N -0.855 119.688 120.570 -0.044 0.000 2.252 222 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 222 I C 2.431 178.409 176.117 -0.231 0.000 1.102 222 I CA 0.918 62.143 61.300 -0.125 0.000 1.385 222 I CB -0.148 37.759 38.000 -0.156 0.000 1.064 222 I HN 0.230 nan 8.210 nan 0.000 0.414 223 L N 0.699 121.705 121.223 -0.362 0.000 2.093 223 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 223 L C 2.105 178.729 176.870 -0.411 0.000 1.085 223 L CA 1.849 56.426 54.840 -0.438 0.000 0.755 223 L CB -0.377 41.369 42.059 -0.522 0.000 0.904 223 L HN 0.134 nan 8.230 nan 0.000 0.435 224 L N -0.418 120.562 121.223 -0.405 0.000 2.418 224 L HA 0.000 4.339 4.340 -0.001 0.000 0.218 224 L C 2.332 179.110 176.870 -0.154 0.000 1.125 224 L CA 0.768 55.341 54.840 -0.444 0.000 0.835 224 L CB -0.457 41.238 42.059 -0.607 0.000 0.953 224 L HN 0.363 nan 8.230 nan 0.000 0.454 225 R N 0.113 120.569 120.500 -0.073 0.000 2.317 225 R HA 0.108 4.447 4.340 -0.001 0.000 0.208 225 R C 0.806 177.114 176.300 0.013 0.000 0.914 225 R CA 0.096 56.215 56.100 0.031 0.000 1.060 225 R CB -0.079 30.256 30.300 0.059 0.000 1.015 225 R HN 0.231 nan 8.270 nan 0.000 0.498 226 S N 1.062 116.729 115.700 -0.054 0.000 2.610 226 S HA 0.201 4.670 4.470 -0.001 0.000 0.273 226 S C 0.725 175.358 174.600 0.054 0.000 1.274 226 S CA -1.051 57.123 58.200 -0.045 0.000 1.023 226 S CB 1.428 64.549 63.200 -0.131 0.000 0.962 226 S HN 0.510 nan 8.310 nan 0.000 0.523 227 R N 0.685 121.229 120.500 0.072 0.000 2.356 227 R HA 0.317 4.656 4.340 -0.001 0.000 0.234 227 R C 1.263 177.687 176.300 0.206 0.000 0.929 227 R CA 0.434 56.642 56.100 0.180 0.000 1.084 227 R CB -0.609 29.676 30.300 -0.025 0.000 1.105 227 R HN 0.662 nan 8.270 nan 0.000 0.515 228 A N 2.256 125.102 122.820 0.043 0.000 2.072 228 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 228 A C 2.153 179.668 177.584 -0.115 0.000 1.156 228 A CA 0.397 52.414 52.037 -0.033 0.000 0.701 228 A CB -0.372 18.563 19.000 -0.108 0.000 0.816 228 A HN 0.508 nan 8.150 nan 0.000 0.458 229 I N -4.203 116.209 120.570 -0.263 0.000 2.756 229 I HA 0.063 4.232 4.170 -0.001 0.000 0.262 229 I C 0.207 176.287 176.117 -0.062 0.000 1.225 229 I CA 0.138 61.120 61.300 -0.530 0.000 1.472 229 I CB -0.390 37.183 38.000 -0.713 0.000 1.094 229 I HN 0.049 nan 8.210 nan 0.000 0.454 230 F N 2.469 122.436 119.950 0.028 0.000 2.410 230 F HA 0.564 5.091 4.527 -0.000 0.000 0.334 230 F C 1.469 177.316 175.800 0.078 0.000 1.134 230 F CA -0.114 57.931 58.000 0.075 0.000 1.227 230 F CB 0.421 39.444 39.000 0.038 0.000 1.194 230 F HN -0.085 nan 8.300 nan 0.000 0.571 231 G N 0.000 108.945 108.800 0.242 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 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