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 3kmn_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASSLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIVTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.092 177.300 -0.346 0.000 1.155 1 P CA 0.000 62.658 63.100 -0.736 0.000 0.800 1 P CB 0.000 31.291 31.700 -0.682 0.000 0.726 2 P HA 0.332 nan 4.420 nan 0.000 0.274 2 P C -1.111 175.980 177.300 -0.348 0.000 1.237 2 P CA -0.030 62.892 63.100 -0.295 0.000 0.793 2 P CB 0.272 31.889 31.700 -0.138 0.000 0.977 3 Y N -0.497 119.760 120.300 -0.072 0.000 2.342 3 Y HA 0.506 5.058 4.550 0.003 0.000 0.334 3 Y C 0.713 176.506 175.900 -0.178 0.000 1.067 3 Y CA -0.211 57.750 58.100 -0.231 0.000 1.128 3 Y CB 1.317 39.755 38.460 -0.036 0.000 1.200 3 Y HN 0.165 nan 8.280 nan 0.000 0.464 4 T N 2.784 117.190 114.554 -0.246 0.000 2.928 4 T HA 0.462 4.813 4.350 0.002 0.000 0.296 4 T C -1.005 173.624 174.700 -0.120 0.000 1.000 4 T CA -0.684 61.365 62.100 -0.085 0.000 0.989 4 T CB 1.216 70.033 68.868 -0.086 0.000 1.005 4 T HN 0.273 nan 8.240 nan 0.000 0.442 5 V N 3.797 123.797 119.914 0.144 0.000 2.370 5 V HA 0.447 4.568 4.120 0.002 0.000 0.279 5 V C -0.159 176.015 176.094 0.134 0.000 1.029 5 V CA -0.629 61.785 62.300 0.191 0.000 0.870 5 V CB 1.538 33.511 31.823 0.250 0.000 0.984 5 V HN 0.729 nan 8.190 nan 0.000 0.451 6 V N 6.466 126.428 119.914 0.080 0.000 2.334 6 V HA 0.580 4.701 4.120 0.002 0.000 0.281 6 V C -0.785 175.342 176.094 0.055 0.000 1.016 6 V CA -0.468 61.862 62.300 0.051 0.000 0.832 6 V CB 0.981 32.814 31.823 0.017 0.000 0.999 6 V HN 0.775 nan 8.190 nan 0.000 0.439 7 Y N 4.316 124.500 120.300 -0.193 0.000 2.713 7 Y HA 0.630 5.181 4.550 0.001 0.000 0.335 7 Y C -0.702 174.968 175.900 -0.384 0.000 1.222 7 Y CA -2.087 55.787 58.100 -0.376 0.000 1.061 7 Y CB 1.430 39.795 38.460 -0.159 0.000 1.314 7 Y HN 0.480 nan 8.280 nan 0.000 0.453 8 F N 3.867 123.427 119.950 -0.651 0.000 2.490 8 F HA 0.282 4.810 4.527 0.002 0.000 0.336 8 F C -1.590 174.023 175.800 -0.313 0.000 1.178 8 F CA -1.806 55.876 58.000 -0.530 0.000 1.301 8 F CB -0.161 38.417 39.000 -0.702 0.000 1.175 8 F HN 0.188 nan 8.300 nan 0.000 0.593 9 P HA 0.120 nan 4.420 nan 0.000 0.226 9 P C -0.858 176.452 177.300 0.017 0.000 1.783 9 P CA 0.326 63.447 63.100 0.035 0.000 0.980 9 P CB -0.238 31.480 31.700 0.030 0.000 1.967 10 V N -1.554 118.381 119.914 0.036 0.000 3.159 10 V HA 0.471 4.592 4.120 0.002 0.000 0.308 10 V C 1.304 177.503 176.094 0.175 0.000 1.190 10 V CA -1.204 61.126 62.300 0.051 0.000 1.037 10 V CB 2.356 34.181 31.823 0.004 0.000 1.060 10 V HN -0.057 nan 8.190 nan 0.000 0.437 11 R N 1.442 122.011 120.500 0.115 0.000 2.056 11 R HA 0.282 4.623 4.340 0.002 0.000 0.227 11 R C 1.703 178.158 176.300 0.258 0.000 1.149 11 R CA 1.363 57.547 56.100 0.140 0.000 0.937 11 R CB -0.909 29.385 30.300 -0.010 0.000 0.835 11 R HN 1.469 nan 8.270 nan 0.000 0.430 12 G N 1.167 110.102 108.800 0.224 0.000 2.661 12 G HA2 -0.409 3.552 3.960 0.002 0.000 0.327 12 G HA3 -0.409 3.552 3.960 0.002 0.000 0.327 12 G C 0.549 175.560 174.900 0.184 0.000 1.320 12 G CA 0.932 46.200 45.100 0.281 0.000 0.997 12 G HN 0.418 nan 8.290 nan 0.000 0.543 13 R N -0.809 119.788 120.500 0.162 0.000 2.323 13 R HA 0.172 4.514 4.340 0.002 0.000 0.198 13 R C 2.017 178.165 176.300 -0.253 0.000 0.988 13 R CA 0.875 56.945 56.100 -0.051 0.000 1.041 13 R CB -0.289 29.993 30.300 -0.030 0.000 0.926 13 R HN 0.403 nan 8.270 nan 0.000 0.476 14 C N -0.658 118.438 119.300 -0.339 0.000 2.926 14 C HA 0.293 4.754 4.460 0.002 0.000 0.272 14 C C 2.489 177.416 174.990 -0.105 0.000 1.249 14 C CA -0.214 58.608 59.018 -0.326 0.000 1.691 14 C CB -0.062 27.432 27.740 -0.411 0.000 1.983 14 C HN 0.523 nan 8.230 nan 0.000 0.615 15 A N 1.490 124.325 122.820 0.025 0.000 1.892 15 A HA -0.079 4.242 4.320 0.002 0.000 0.218 15 A C 2.366 179.997 177.584 0.080 0.000 1.188 15 A CA 2.341 54.469 52.037 0.152 0.000 0.631 15 A CB -0.899 18.217 19.000 0.194 0.000 0.822 15 A HN 0.560 nan 8.150 nan 0.000 0.447 16 A N 0.079 122.897 122.820 -0.002 0.000 1.873 16 A HA 0.024 4.346 4.320 0.002 0.000 0.215 16 A C 2.139 179.611 177.584 -0.187 0.000 1.186 16 A CA 1.748 53.768 52.037 -0.027 0.000 0.616 16 A CB -0.829 18.169 19.000 -0.005 0.000 0.823 16 A HN 1.093 nan 8.150 nan 0.000 0.442 17 L N -1.796 119.257 121.223 -0.284 0.000 2.201 17 L HA 0.024 4.365 4.340 0.002 0.000 0.212 17 L C 2.130 178.605 176.870 -0.658 0.000 1.105 17 L CA 1.923 56.474 54.840 -0.481 0.000 0.775 17 L CB -0.679 41.052 42.059 -0.547 0.000 0.913 17 L HN 0.173 nan 8.230 nan 0.000 0.440 18 R N -0.282 119.887 120.500 -0.552 0.000 2.075 18 R HA 0.030 4.372 4.340 0.002 0.000 0.232 18 R C 2.309 178.069 176.300 -0.900 0.000 1.126 18 R CA 1.907 57.539 56.100 -0.780 0.000 0.963 18 R CB -0.467 29.758 30.300 -0.124 0.000 0.858 18 R HN 0.401 nan 8.270 nan 0.000 0.435 19 M N 0.499 119.775 119.600 -0.540 0.000 2.080 19 M HA -0.206 4.275 4.480 0.002 0.000 0.260 19 M C 2.391 178.262 176.300 -0.715 0.000 1.068 19 M CA 1.584 56.597 55.300 -0.478 0.000 1.109 19 M CB -0.430 32.146 32.600 -0.039 0.000 1.342 19 M HN 0.244 nan 8.290 nan 0.000 0.405 20 L N 0.747 121.348 121.223 -1.037 0.000 1.971 20 L HA -0.272 4.069 4.340 0.002 0.000 0.215 20 L C 2.306 178.657 176.870 -0.866 0.000 1.072 20 L CA 1.627 55.558 54.840 -1.515 0.000 0.758 20 L CB -0.287 41.101 42.059 -1.120 0.000 0.889 20 L HN 0.269 nan 8.230 nan 0.000 0.433 21 L N -0.353 120.389 121.223 -0.801 0.000 2.012 21 L HA -0.221 4.120 4.340 0.002 0.000 0.210 21 L C 2.852 179.540 176.870 -0.303 0.000 1.073 21 L CA 1.284 55.754 54.840 -0.617 0.000 0.748 21 L CB -0.857 40.626 42.059 -0.959 0.000 0.891 21 L HN 0.396 nan 8.230 nan 0.000 0.431 22 A N -0.262 122.353 122.820 -0.342 0.000 1.902 22 A HA -0.292 4.029 4.320 0.002 0.000 0.217 22 A C 1.992 179.523 177.584 -0.088 0.000 1.181 22 A CA 2.213 54.190 52.037 -0.099 0.000 0.623 22 A CB -0.647 18.131 19.000 -0.370 0.000 0.818 22 A HN 0.429 nan 8.150 nan 0.000 0.443 23 D N -1.137 119.160 120.400 -0.170 0.000 2.224 23 D HA -0.081 4.560 4.640 0.002 0.000 0.205 23 D C 1.707 177.992 176.300 -0.024 0.000 0.965 23 D CA 0.811 54.790 54.000 -0.035 0.000 0.852 23 D CB -0.011 40.842 40.800 0.088 0.000 0.947 23 D HN 0.297 nan 8.370 nan 0.000 0.494 24 Q N -0.539 119.204 119.800 -0.096 0.000 2.365 24 Q HA 0.217 4.558 4.340 0.002 0.000 0.203 24 Q C 1.126 177.123 176.000 -0.005 0.000 0.929 24 Q CA 0.598 56.371 55.803 -0.051 0.000 0.948 24 Q CB 0.551 29.228 28.738 -0.101 0.000 1.043 24 Q HN 0.364 nan 8.270 nan 0.000 0.505 25 G N 1.406 110.214 108.800 0.014 0.000 2.176 25 G HA2 -0.221 3.740 3.960 0.002 0.000 0.252 25 G HA3 -0.221 3.740 3.960 0.002 0.000 0.252 25 G C -0.025 174.926 174.900 0.086 0.000 1.024 25 G CA 0.023 45.154 45.100 0.050 0.000 0.755 25 G HN 0.181 nan 8.290 nan 0.000 0.507 26 Q N 0.087 119.959 119.800 0.119 0.000 2.230 26 Q HA 0.638 4.979 4.340 0.002 0.000 0.248 26 Q C 0.305 176.498 176.000 0.322 0.000 0.915 26 Q CA -0.220 55.715 55.803 0.220 0.000 0.900 26 Q CB 1.687 30.549 28.738 0.206 0.000 1.229 26 Q HN 0.248 nan 8.270 nan 0.000 0.439 27 S N 1.550 117.431 115.700 0.302 0.000 2.616 27 S HA 0.716 5.188 4.470 0.002 0.000 0.277 27 S C -0.756 174.130 174.600 0.476 0.000 1.234 27 S CA -0.644 57.702 58.200 0.244 0.000 1.028 27 S CB 0.586 63.843 63.200 0.094 0.000 0.988 27 S HN 0.566 nan 8.310 nan 0.000 0.522 28 W N 1.499 122.857 121.300 0.096 0.000 3.066 28 W HA 0.646 5.307 4.660 0.002 0.000 0.330 28 W C -1.522 175.035 176.519 0.063 0.000 1.253 28 W CA -1.004 56.407 57.345 0.110 0.000 1.187 28 W CB 0.628 30.166 29.460 0.129 0.000 1.434 28 W HN 0.535 nan 8.180 nan 0.000 0.572 29 K N 1.716 122.223 120.400 0.178 0.000 2.138 29 K HA 0.307 4.628 4.320 0.002 0.000 0.263 29 K C -0.601 176.112 176.600 0.188 0.000 0.965 29 K CA -0.371 55.950 56.287 0.057 0.000 0.868 29 K CB 1.266 33.793 32.500 0.044 0.000 1.083 29 K HN 0.488 nan 8.250 nan 0.000 0.443 30 E N 3.279 123.544 120.200 0.108 0.000 2.134 30 E HA 0.158 4.510 4.350 0.002 0.000 0.278 30 E C -1.007 175.656 176.600 0.104 0.000 0.959 30 E CA -0.324 56.183 56.400 0.177 0.000 0.783 30 E CB 1.683 31.483 29.700 0.166 0.000 1.095 30 E HN 0.556 nan 8.360 nan 0.000 0.399 31 E N 1.820 122.082 120.200 0.102 0.000 2.129 31 E HA 0.322 4.673 4.350 0.002 0.000 0.268 31 E C -0.692 175.946 176.600 0.063 0.000 0.900 31 E CA -0.641 55.798 56.400 0.065 0.000 0.755 31 E CB 2.144 31.872 29.700 0.047 0.000 1.117 31 E HN 0.119 nan 8.360 nan 0.000 0.410 32 V N 3.694 123.640 119.914 0.054 0.000 2.439 32 V HA 0.207 4.329 4.120 0.002 0.000 0.282 32 V C -0.032 176.085 176.094 0.038 0.000 1.039 32 V CA -0.657 61.671 62.300 0.046 0.000 0.913 32 V CB 1.588 33.443 31.823 0.053 0.000 0.983 32 V HN 0.404 nan 8.190 nan 0.000 0.460 33 V N 4.493 124.412 119.914 0.007 0.000 2.357 33 V HA 0.400 4.521 4.120 0.002 0.000 0.284 33 V C 0.542 176.726 176.094 0.149 0.000 1.018 33 V CA -0.502 61.834 62.300 0.059 0.000 0.841 33 V CB 1.768 33.580 31.823 -0.019 0.000 0.991 33 V HN 1.043 nan 8.190 nan 0.000 0.437 34 T N 1.837 116.490 114.554 0.164 0.000 2.816 34 T HA 0.331 4.683 4.350 0.002 0.000 0.282 34 T C 1.241 176.080 174.700 0.231 0.000 0.993 34 T CA -0.400 61.795 62.100 0.160 0.000 0.994 34 T CB 1.540 70.470 68.868 0.103 0.000 1.025 34 T HN 0.151 nan 8.240 nan 0.000 0.529 35 V N 0.868 120.867 119.914 0.142 0.000 2.407 35 V HA -0.110 4.012 4.120 0.002 0.000 0.248 35 V C 2.908 179.111 176.094 0.182 0.000 1.055 35 V CA 1.972 64.351 62.300 0.132 0.000 1.049 35 V CB -0.894 30.926 31.823 -0.004 0.000 0.662 35 V HN 0.977 nan 8.190 nan 0.000 0.455 36 E N -0.100 120.175 120.200 0.124 0.000 2.051 36 E HA -0.200 4.151 4.350 0.002 0.000 0.192 36 E C 2.313 178.990 176.600 0.128 0.000 0.991 36 E CA 1.868 58.329 56.400 0.101 0.000 0.799 36 E CB -0.126 29.613 29.700 0.065 0.000 0.748 36 E HN 0.595 nan 8.360 nan 0.000 0.449 37 T N 0.802 115.451 114.554 0.159 0.000 2.720 37 T HA -0.188 4.163 4.350 0.002 0.000 0.268 37 T C 1.268 176.112 174.700 0.241 0.000 1.037 37 T CA 1.177 63.379 62.100 0.171 0.000 1.144 37 T CB -0.419 68.553 68.868 0.173 0.000 0.864 37 T HN 0.441 nan 8.240 nan 0.000 0.444 38 W N 1.699 123.067 121.300 0.114 0.000 2.358 38 W HA -0.143 4.518 4.660 0.002 0.000 0.303 38 W C 2.041 178.617 176.519 0.095 0.000 1.208 38 W CA 0.996 58.431 57.345 0.149 0.000 1.274 38 W CB -0.195 29.442 29.460 0.294 0.000 1.138 38 W HN 0.363 nan 8.180 nan 0.000 0.515 39 Q N 0.060 119.937 119.800 0.127 0.000 2.234 39 Q HA -0.260 4.082 4.340 0.002 0.000 0.206 39 Q C 2.206 178.171 176.000 -0.057 0.000 0.980 39 Q CA 1.647 57.446 55.803 -0.007 0.000 0.869 39 Q CB -0.428 28.337 28.738 0.045 0.000 0.912 39 Q HN 0.288 nan 8.270 nan 0.000 0.436 40 E N -0.475 119.713 120.200 -0.020 0.000 2.038 40 E HA -0.204 4.147 4.350 0.002 0.000 0.195 40 E C 1.309 177.862 176.600 -0.079 0.000 1.000 40 E CA 1.751 58.134 56.400 -0.029 0.000 0.803 40 E CB 0.044 29.749 29.700 0.007 0.000 0.750 40 E HN 0.445 nan 8.360 nan 0.000 0.448 41 G N -0.880 107.838 108.800 -0.136 0.000 2.428 41 G HA2 -0.221 3.740 3.960 0.002 0.000 0.199 41 G HA3 -0.221 3.740 3.960 0.002 0.000 0.199 41 G C 1.374 176.174 174.900 -0.168 0.000 1.005 41 G CA 0.619 45.599 45.100 -0.200 0.000 0.671 41 G HN 0.303 nan 8.290 nan 0.000 0.485 42 S N 0.318 115.967 115.700 -0.085 0.000 2.359 42 S HA -0.061 4.410 4.470 0.002 0.000 0.224 42 S C 2.164 176.748 174.600 -0.026 0.000 1.035 42 S CA 1.640 59.815 58.200 -0.043 0.000 1.018 42 S CB -0.219 62.977 63.200 -0.006 0.000 0.876 42 S HN 0.570 nan 8.310 nan 0.000 0.448 43 L N 1.906 123.134 121.223 0.008 0.000 2.072 43 L HA 0.068 4.410 4.340 0.002 0.000 0.205 43 L C 2.208 179.117 176.870 0.064 0.000 1.079 43 L CA 1.732 56.639 54.840 0.110 0.000 0.752 43 L CB -0.511 41.708 42.059 0.266 0.000 0.906 43 L HN 0.145 nan 8.230 nan 0.000 0.436 44 K N -0.534 119.711 120.400 -0.259 0.000 2.009 44 K HA -0.203 4.118 4.320 0.002 0.000 0.210 44 K C 2.004 178.498 176.600 -0.177 0.000 1.049 44 K CA 1.514 57.513 56.287 -0.481 0.000 0.929 44 K CB -0.304 31.556 32.500 -1.066 0.000 0.714 44 K HN 0.425 nan 8.250 nan 0.000 0.440 45 A N 0.804 123.527 122.820 -0.161 0.000 1.940 45 A HA -0.172 4.149 4.320 0.002 0.000 0.219 45 A C 2.063 179.612 177.584 -0.058 0.000 1.176 45 A CA 2.317 54.297 52.037 -0.096 0.000 0.631 45 A CB -0.669 18.281 19.000 -0.083 0.000 0.814 45 A HN 0.581 nan 8.150 nan 0.000 0.446 46 S N -0.065 115.620 115.700 -0.025 0.000 2.528 46 S HA 0.080 4.551 4.470 0.002 0.000 0.219 46 S C 1.021 175.622 174.600 0.003 0.000 0.985 46 S CA 0.539 58.742 58.200 0.004 0.000 0.914 46 S CB -0.769 62.457 63.200 0.043 0.000 0.776 46 S HN 0.797 nan 8.310 nan 0.000 0.526 47 S N 1.295 116.984 115.700 -0.019 0.000 2.592 47 S HA 0.418 4.889 4.470 0.002 0.000 0.271 47 S C 0.916 175.218 174.600 -0.495 0.000 1.326 47 S CA -0.725 57.344 58.200 -0.219 0.000 1.024 47 S CB 1.006 64.209 63.200 0.005 0.000 0.921 47 S HN 0.242 nan 8.310 nan 0.000 0.527 48 L N 1.572 122.137 121.223 -1.097 0.000 1.989 48 L HA 0.009 4.351 4.340 0.002 0.000 0.211 48 L C 1.128 177.606 176.870 -0.654 0.000 1.071 48 L CA 1.944 56.272 54.840 -0.854 0.000 0.749 48 L CB -0.922 40.513 42.059 -1.041 0.000 0.890 48 L HN 0.866 nan 8.230 nan 0.000 0.431 49 Y N -0.722 119.409 120.300 -0.282 0.000 2.584 49 Y HA 0.502 5.054 4.550 0.003 0.000 0.254 49 Y C 1.577 177.468 175.900 -0.014 0.000 1.177 49 Y CA -0.167 57.876 58.100 -0.095 0.000 1.216 49 Y CB 0.087 38.526 38.460 -0.036 0.000 1.172 49 Y HN 0.225 nan 8.280 nan 0.000 0.529 50 G N 0.410 109.268 108.800 0.096 0.000 2.136 50 G HA2 -0.227 3.734 3.960 0.002 0.000 0.242 50 G HA3 -0.227 3.734 3.960 0.002 0.000 0.242 50 G C -0.069 175.089 174.900 0.429 0.000 0.989 50 G CA -0.032 45.178 45.100 0.183 0.000 0.682 50 G HN 0.383 nan 8.290 nan 0.000 0.522 51 Q N -1.104 118.951 119.800 0.425 0.000 2.456 51 Q HA 0.766 5.107 4.340 0.002 0.000 0.283 51 Q C -0.197 176.002 176.000 0.331 0.000 1.084 51 Q CA -0.951 55.116 55.803 0.441 0.000 0.801 51 Q CB 2.177 31.104 28.738 0.316 0.000 1.434 51 Q HN 0.251 nan 8.270 nan 0.000 0.419 52 L N 1.649 122.928 121.223 0.093 0.000 2.332 52 L HA 0.610 4.951 4.340 0.002 0.000 0.269 52 L C -2.108 174.874 176.870 0.186 0.000 1.016 52 L CA -2.137 52.725 54.840 0.035 0.000 0.809 52 L CB 1.114 42.901 42.059 -0.453 0.000 1.280 52 L HN 0.411 nan 8.230 nan 0.000 0.447 53 P HA 0.114 nan 4.420 nan 0.000 0.275 53 P C -1.397 175.944 177.300 0.068 0.000 1.228 53 P CA -0.365 62.725 63.100 -0.016 0.000 0.786 53 P CB 1.119 32.647 31.700 -0.287 0.000 0.927 54 K N 1.978 122.386 120.400 0.014 0.000 2.164 54 K HA 0.510 4.831 4.320 0.002 0.000 0.258 54 K C -1.718 174.839 176.600 -0.072 0.000 0.951 54 K CA -0.691 55.485 56.287 -0.186 0.000 0.844 54 K CB 0.822 33.242 32.500 -0.134 0.000 1.099 54 K HN 0.351 nan 8.250 nan 0.000 0.435 55 F N 2.755 122.515 119.950 -0.318 0.000 2.561 55 F HA 0.305 4.833 4.527 0.003 0.000 0.313 55 F C -1.260 174.440 175.800 -0.166 0.000 1.126 55 F CA -0.430 57.457 58.000 -0.189 0.000 0.918 55 F CB 2.030 40.924 39.000 -0.177 0.000 1.199 55 F HN 0.497 nan 8.300 nan 0.000 0.444 56 Q N 4.149 123.623 119.800 -0.542 0.000 2.307 56 Q HA 0.329 4.670 4.340 0.002 0.000 0.262 56 Q C -1.630 174.069 176.000 -0.502 0.000 0.961 56 Q CA -0.860 54.710 55.803 -0.389 0.000 0.882 56 Q CB 2.159 30.746 28.738 -0.253 0.000 1.264 56 Q HN 0.489 nan 8.270 nan 0.000 0.446 57 D N 2.076 122.338 120.400 -0.230 0.000 2.420 57 D HA 0.360 5.001 4.640 0.002 0.000 0.255 57 D C 0.686 176.927 176.300 -0.099 0.000 1.185 57 D CA 0.464 54.407 54.000 -0.094 0.000 0.904 57 D CB 0.649 41.628 40.800 0.299 0.000 1.102 57 D HN 0.694 nan 8.370 nan 0.000 0.534 58 G N 4.829 113.530 108.800 -0.164 0.000 2.634 58 G HA2 -0.360 3.601 3.960 0.002 0.000 0.318 58 G HA3 -0.360 3.601 3.960 0.002 0.000 0.318 58 G C 0.717 175.563 174.900 -0.090 0.000 1.207 58 G CA 0.760 45.788 45.100 -0.119 0.000 0.987 58 G HN 0.637 nan 8.290 nan 0.000 0.547 59 D N 0.583 120.946 120.400 -0.062 0.000 2.340 59 D HA 0.316 4.957 4.640 0.002 0.000 0.217 59 D C 0.929 177.199 176.300 -0.049 0.000 1.081 59 D CA 0.043 54.012 54.000 -0.051 0.000 0.842 59 D CB 0.114 40.893 40.800 -0.036 0.000 0.934 59 D HN 0.494 nan 8.370 nan 0.000 0.511 60 L N 1.294 122.484 121.223 -0.055 0.000 2.292 60 L HA 0.411 4.753 4.340 0.002 0.000 0.284 60 L C -0.659 176.157 176.870 -0.090 0.000 1.065 60 L CA 0.118 54.919 54.840 -0.065 0.000 0.806 60 L CB 1.613 43.627 42.059 -0.074 0.000 1.175 60 L HN -0.195 nan 8.230 nan 0.000 0.431 61 T N 6.511 121.012 114.554 -0.088 0.000 2.779 61 T HA 0.618 4.969 4.350 0.002 0.000 0.280 61 T C -0.307 174.298 174.700 -0.158 0.000 0.987 61 T CA -0.353 61.662 62.100 -0.141 0.000 0.966 61 T CB 0.772 69.567 68.868 -0.121 0.000 0.933 61 T HN 0.436 nan 8.240 nan 0.000 0.442 62 L N 2.845 123.937 121.223 -0.219 0.000 2.341 62 L HA 0.686 5.027 4.340 0.002 0.000 0.267 62 L C -1.184 175.466 176.870 -0.367 0.000 1.009 62 L CA -1.187 53.560 54.840 -0.155 0.000 0.819 62 L CB 1.728 43.751 42.059 -0.060 0.000 1.323 62 L HN 0.612 nan 8.230 nan 0.000 0.425 63 Y N -0.093 120.247 120.300 0.066 0.000 2.602 63 Y HA 0.535 5.086 4.550 0.001 0.000 0.342 63 Y C -0.722 175.236 175.900 0.098 0.000 1.029 63 Y CA -0.761 57.398 58.100 0.098 0.000 1.080 63 Y CB 1.796 40.342 38.460 0.143 0.000 1.284 63 Y HN 0.433 nan 8.280 nan 0.000 0.485 64 Q N 0.081 120.028 119.800 0.246 0.000 2.197 64 Q HA -0.116 4.225 4.340 0.002 0.000 0.257 64 Q C 0.724 176.720 176.000 -0.007 0.000 0.951 64 Q CA 0.528 56.404 55.803 0.121 0.000 0.482 64 Q CB -0.967 27.848 28.738 0.128 0.000 0.579 64 Q HN 0.993 nan 8.270 nan 0.000 0.320 65 S N 1.484 117.155 115.700 -0.049 0.000 2.374 65 S HA -0.249 4.222 4.470 0.002 0.000 0.227 65 S C 1.125 175.637 174.600 -0.148 0.000 1.037 65 S CA 1.958 60.075 58.200 -0.138 0.000 1.024 65 S CB -0.112 63.010 63.200 -0.130 0.000 0.861 65 S HN 0.659 nan 8.310 nan 0.000 0.456 66 N N 0.892 119.541 118.700 -0.086 0.000 2.300 66 N HA 0.026 4.768 4.740 0.002 0.000 0.179 66 N C 1.648 177.068 175.510 -0.149 0.000 1.016 66 N CA 1.307 54.300 53.050 -0.094 0.000 0.876 66 N CB -0.377 38.097 38.487 -0.021 0.000 0.979 66 N HN 0.389 nan 8.380 nan 0.000 0.432 67 T N 1.117 115.613 114.554 -0.097 0.000 2.684 67 T HA -0.080 4.271 4.350 0.002 0.000 0.267 67 T C 1.872 176.476 174.700 -0.160 0.000 1.036 67 T CA 0.940 62.986 62.100 -0.090 0.000 1.148 67 T CB -0.239 68.623 68.868 -0.009 0.000 0.863 67 T HN 0.181 nan 8.240 nan 0.000 0.436 68 I N 0.622 121.054 120.570 -0.229 0.000 2.179 68 I HA -0.131 4.040 4.170 0.002 0.000 0.242 68 I C 2.304 178.158 176.117 -0.437 0.000 1.088 68 I CA 1.130 62.194 61.300 -0.394 0.000 1.357 68 I CB -0.483 37.143 38.000 -0.624 0.000 1.051 68 I HN 0.176 nan 8.210 nan 0.000 0.409 69 L N 0.223 121.194 121.223 -0.420 0.000 2.012 69 L HA -0.243 4.098 4.340 0.002 0.000 0.210 69 L C 2.832 179.227 176.870 -0.793 0.000 1.073 69 L CA 1.602 56.161 54.840 -0.468 0.000 0.748 69 L CB -0.592 41.300 42.059 -0.279 0.000 0.891 69 L HN 0.180 nan 8.230 nan 0.000 0.431 70 R N -1.335 118.637 120.500 -0.879 0.000 2.096 70 R HA -0.202 4.139 4.340 0.002 0.000 0.235 70 R C 2.315 178.402 176.300 -0.355 0.000 1.127 70 R CA 1.451 56.985 56.100 -0.943 0.000 0.968 70 R CB -0.479 29.544 30.300 -0.462 0.000 0.861 70 R HN 0.404 nan 8.270 nan 0.000 0.440 71 H N 0.996 119.888 119.070 -0.297 0.000 2.321 71 H HA -0.047 4.510 4.556 0.002 0.000 0.300 71 H C 1.875 177.123 175.328 -0.134 0.000 1.087 71 H CA 1.650 57.610 56.048 -0.148 0.000 1.319 71 H CB -0.236 29.456 29.762 -0.116 0.000 1.379 71 H HN 0.046 nan 8.280 nan 0.000 0.501 72 L N -0.551 120.452 121.223 -0.367 0.000 2.093 72 L HA -0.043 4.298 4.340 0.002 0.000 0.208 72 L C 2.824 179.545 176.870 -0.248 0.000 1.085 72 L CA 0.989 55.599 54.840 -0.384 0.000 0.755 72 L CB -0.756 41.041 42.059 -0.436 0.000 0.904 72 L HN 0.501 nan 8.230 nan 0.000 0.435 73 G N -0.240 108.420 108.800 -0.233 0.000 2.421 73 G HA2 -0.286 3.675 3.960 0.002 0.000 0.216 73 G HA3 -0.286 3.675 3.960 0.002 0.000 0.216 73 G C 1.751 176.730 174.900 0.132 0.000 1.171 73 G CA 0.698 45.783 45.100 -0.025 0.000 0.775 73 G HN 0.225 nan 8.290 nan 0.000 0.543 74 R N 0.120 120.714 120.500 0.156 0.000 2.070 74 R HA -0.094 4.248 4.340 0.002 0.000 0.233 74 R C 3.019 179.332 176.300 0.023 0.000 1.137 74 R CA 2.089 58.290 56.100 0.168 0.000 0.945 74 R CB -0.563 29.805 30.300 0.113 0.000 0.845 74 R HN 0.497 nan 8.270 nan 0.000 0.430 75 T N -1.490 113.004 114.554 -0.100 0.000 2.915 75 T HA -0.036 4.315 4.350 0.002 0.000 0.269 75 T C 1.660 176.330 174.700 -0.050 0.000 1.071 75 T CA 0.870 62.906 62.100 -0.107 0.000 1.132 75 T CB -0.006 68.719 68.868 -0.238 0.000 0.878 75 T HN 0.211 nan 8.240 nan 0.000 0.479 76 L N 0.441 121.635 121.223 -0.048 0.000 2.693 76 L HA 0.434 4.775 4.340 0.002 0.000 0.235 76 L C 1.518 178.391 176.870 0.006 0.000 1.127 76 L CA 0.070 54.897 54.840 -0.022 0.000 0.914 76 L CB -0.142 41.885 42.059 -0.053 0.000 1.193 76 L HN 0.537 nan 8.230 nan 0.000 0.502 77 G N 1.623 110.443 108.800 0.033 0.000 2.289 77 G HA2 -0.261 3.700 3.960 0.002 0.000 0.280 77 G HA3 -0.261 3.700 3.960 0.002 0.000 0.280 77 G C 0.063 174.998 174.900 0.058 0.000 1.089 77 G CA -0.046 45.086 45.100 0.053 0.000 0.939 77 G HN 0.332 nan 8.290 nan 0.000 0.499 78 L N -0.805 120.477 121.223 0.100 0.000 3.096 78 L HA 0.423 4.764 4.340 0.002 0.000 0.272 78 L C 0.339 177.296 176.870 0.145 0.000 1.311 78 L CA -0.640 54.245 54.840 0.074 0.000 0.943 78 L CB 0.327 42.438 42.059 0.088 0.000 1.348 78 L HN 0.200 nan 8.230 nan 0.000 0.562 79 Y N 0.961 121.300 120.300 0.066 0.000 2.742 79 Y HA 0.505 5.057 4.550 0.002 0.000 0.248 79 Y C 0.956 176.873 175.900 0.029 0.000 1.132 79 Y CA -0.394 57.770 58.100 0.108 0.000 1.142 79 Y CB 0.782 39.339 38.460 0.161 0.000 1.222 79 Y HN 0.358 nan 8.280 nan 0.000 0.575 80 G N 1.478 110.369 108.800 0.151 0.000 2.828 80 G HA2 -0.307 3.654 3.960 0.002 0.000 0.463 80 G HA3 -0.307 3.654 3.960 0.002 0.000 0.463 80 G C 0.686 175.628 174.900 0.069 0.000 1.394 80 G CA -0.054 45.099 45.100 0.088 0.000 0.862 80 G HN 0.449 nan 8.290 nan 0.000 0.540 81 K N -0.449 119.977 120.400 0.043 0.000 2.356 81 K HA 0.343 4.665 4.320 0.002 0.000 0.195 81 K C 0.515 177.128 176.600 0.021 0.000 1.037 81 K CA 1.412 57.716 56.287 0.029 0.000 1.014 81 K CB 0.283 32.797 32.500 0.023 0.000 0.815 81 K HN 0.882 nan 8.250 nan 0.000 0.507 82 D N -1.015 119.397 120.400 0.021 0.000 2.768 82 D HA 0.005 4.647 4.640 0.002 0.000 0.327 82 D C 0.306 176.608 176.300 0.002 0.000 1.302 82 D CA -0.793 53.211 54.000 0.006 0.000 0.897 82 D CB 0.576 41.379 40.800 0.006 0.000 1.420 82 D HN -0.114 nan 8.370 nan 0.000 0.494 83 Q N -0.819 118.975 119.800 -0.010 0.000 2.124 83 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 83 Q C 1.742 177.745 176.000 0.005 0.000 0.977 83 Q CA 1.438 57.231 55.803 -0.017 0.000 0.850 83 Q CB -0.023 28.703 28.738 -0.021 0.000 0.901 83 Q HN 0.465 nan 8.270 nan 0.000 0.429 84 Q N 0.477 120.284 119.800 0.011 0.000 2.084 84 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 84 Q C 1.843 177.860 176.000 0.029 0.000 0.978 84 Q CA 1.071 56.884 55.803 0.017 0.000 0.844 84 Q CB 0.055 28.800 28.738 0.011 0.000 0.898 84 Q HN 0.442 nan 8.270 nan 0.000 0.426 85 E N 0.247 120.467 120.200 0.035 0.000 2.106 85 E HA -0.155 4.196 4.350 0.002 0.000 0.192 85 E C 1.935 178.587 176.600 0.087 0.000 0.984 85 E CA 0.730 57.158 56.400 0.046 0.000 0.806 85 E CB -0.038 29.688 29.700 0.043 0.000 0.750 85 E HN 0.307 nan 8.360 nan 0.000 0.458 86 A N 1.577 124.465 122.820 0.114 0.000 1.908 86 A HA -0.168 4.153 4.320 0.002 0.000 0.218 86 A C 2.404 180.121 177.584 0.221 0.000 1.181 86 A CA 1.780 53.953 52.037 0.225 0.000 0.627 86 A CB -0.631 18.384 19.000 0.024 0.000 0.818 86 A HN 0.304 nan 8.150 nan 0.000 0.445 87 A N -0.237 122.650 122.820 0.112 0.000 1.908 87 A HA -0.067 4.254 4.320 0.002 0.000 0.218 87 A C 2.166 179.796 177.584 0.076 0.000 1.181 87 A CA 1.561 53.654 52.037 0.092 0.000 0.627 87 A CB -0.611 18.419 19.000 0.050 0.000 0.818 87 A HN 0.493 nan 8.150 nan 0.000 0.445 88 L N -0.645 120.609 121.223 0.052 0.000 2.093 88 L HA -0.141 4.200 4.340 0.002 0.000 0.208 88 L C 2.509 179.376 176.870 -0.005 0.000 1.085 88 L CA 0.919 55.770 54.840 0.018 0.000 0.755 88 L CB -0.687 41.376 42.059 0.006 0.000 0.904 88 L HN 0.236 nan 8.230 nan 0.000 0.435 89 V N -0.068 119.841 119.914 -0.009 0.000 2.287 89 V HA -0.313 3.808 4.120 0.002 0.000 0.248 89 V C 2.199 178.208 176.094 -0.141 0.000 1.053 89 V CA 1.997 64.201 62.300 -0.160 0.000 1.027 89 V CB -0.505 31.168 31.823 -0.249 0.000 0.646 89 V HN 0.429 nan 8.190 nan 0.000 0.447 90 D N -0.658 119.783 120.400 0.069 0.000 2.104 90 D HA -0.226 4.415 4.640 0.002 0.000 0.194 90 D C 2.074 178.422 176.300 0.081 0.000 0.994 90 D CA 1.708 55.798 54.000 0.150 0.000 0.830 90 D CB -0.293 40.641 40.800 0.222 0.000 0.959 90 D HN 0.382 nan 8.370 nan 0.000 0.452 91 M N 0.317 119.949 119.600 0.052 0.000 2.080 91 M HA -0.191 4.290 4.480 0.002 0.000 0.260 91 M C 2.013 178.333 176.300 0.034 0.000 1.068 91 M CA 1.263 56.582 55.300 0.032 0.000 1.109 91 M CB 0.061 32.666 32.600 0.009 0.000 1.342 91 M HN -0.130 nan 8.290 nan 0.000 0.405 92 V N 0.714 120.641 119.914 0.022 0.000 2.295 92 V HA -0.288 3.833 4.120 0.002 0.000 0.246 92 V C 2.003 178.154 176.094 0.094 0.000 1.049 92 V CA 2.298 64.646 62.300 0.080 0.000 1.024 92 V CB -1.115 30.716 31.823 0.014 0.000 0.648 92 V HN 0.575 nan 8.190 nan 0.000 0.447 93 N N 0.201 118.908 118.700 0.011 0.000 2.166 93 N HA -0.172 4.569 4.740 0.002 0.000 0.186 93 N C 1.469 177.038 175.510 0.098 0.000 1.019 93 N CA 1.468 54.547 53.050 0.048 0.000 0.856 93 N CB -0.196 38.366 38.487 0.125 0.000 0.993 93 N HN 0.428 nan 8.380 nan 0.000 0.426 94 D N -0.878 119.581 120.400 0.099 0.000 2.144 94 D HA -0.066 4.576 4.640 0.002 0.000 0.199 94 D C 1.842 178.202 176.300 0.100 0.000 0.984 94 D CA 1.298 55.352 54.000 0.090 0.000 0.834 94 D CB -0.815 40.029 40.800 0.073 0.000 0.955 94 D HN 0.437 nan 8.370 nan 0.000 0.465 95 G N 0.452 109.328 108.800 0.127 0.000 2.408 95 G HA2 -0.185 3.776 3.960 0.002 0.000 0.217 95 G HA3 -0.185 3.776 3.960 0.002 0.000 0.217 95 G C 1.851 176.936 174.900 0.308 0.000 1.150 95 G CA 0.628 45.838 45.100 0.184 0.000 0.776 95 G HN 0.232 nan 8.290 nan 0.000 0.542 96 V N 0.907 120.969 119.914 0.246 0.000 2.295 96 V HA -0.161 3.961 4.120 0.002 0.000 0.246 96 V C 2.684 178.828 176.094 0.083 0.000 1.049 96 V CA 2.333 64.672 62.300 0.065 0.000 1.024 96 V CB -0.267 31.510 31.823 -0.075 0.000 0.648 96 V HN 0.507 nan 8.190 nan 0.000 0.447 97 E N 0.485 120.739 120.200 0.089 0.000 2.085 97 E HA -0.253 4.098 4.350 0.002 0.000 0.194 97 E C 1.945 178.607 176.600 0.104 0.000 0.994 97 E CA 1.759 58.211 56.400 0.086 0.000 0.801 97 E CB -0.486 29.259 29.700 0.076 0.000 0.743 97 E HN 0.557 nan 8.360 nan 0.000 0.453 98 D N -0.423 120.041 120.400 0.107 0.000 2.116 98 D HA -0.171 4.470 4.640 0.002 0.000 0.193 98 D C 1.895 178.276 176.300 0.135 0.000 0.998 98 D CA 1.320 55.383 54.000 0.105 0.000 0.836 98 D CB -0.163 40.690 40.800 0.088 0.000 0.951 98 D HN 0.246 nan 8.370 nan 0.000 0.449 99 L N 1.159 122.474 121.223 0.154 0.000 2.109 99 L HA -0.042 4.299 4.340 0.002 0.000 0.207 99 L C 2.364 179.400 176.870 0.277 0.000 1.086 99 L CA 1.348 56.303 54.840 0.190 0.000 0.760 99 L CB -0.505 41.637 42.059 0.139 0.000 0.910 99 L HN -0.119 nan 8.230 nan 0.000 0.437 100 R N -1.310 119.317 120.500 0.212 0.000 2.105 100 R HA -0.198 4.143 4.340 0.002 0.000 0.239 100 R C 2.319 178.778 176.300 0.266 0.000 1.135 100 R CA 1.966 58.205 56.100 0.232 0.000 0.967 100 R CB -0.625 29.751 30.300 0.127 0.000 0.861 100 R HN 0.505 nan 8.270 nan 0.000 0.442 101 C N 0.658 120.077 119.300 0.199 0.000 2.429 101 C HA -0.050 4.411 4.460 0.002 0.000 0.277 101 C C 2.417 177.526 174.990 0.198 0.000 1.262 101 C CA 0.850 59.971 59.018 0.172 0.000 1.733 101 C CB -0.607 27.208 27.740 0.125 0.000 2.010 101 C HN 0.518 nan 8.230 nan 0.000 0.483 102 K N -0.480 120.071 120.400 0.251 0.000 2.057 102 K HA -0.172 4.149 4.320 0.002 0.000 0.206 102 K C 1.946 178.757 176.600 0.350 0.000 1.050 102 K CA 1.607 58.080 56.287 0.310 0.000 0.935 102 K CB -0.437 32.285 32.500 0.369 0.000 0.715 102 K HN 0.632 nan 8.250 nan 0.000 0.439 103 Y N 1.920 122.391 120.300 0.284 0.000 2.081 103 Y HA -0.273 4.277 4.550 -0.001 0.000 0.280 103 Y C 1.920 177.807 175.900 -0.022 0.000 1.163 103 Y CA 1.616 59.760 58.100 0.073 0.000 1.135 103 Y CB -0.232 38.329 38.460 0.169 0.000 0.970 103 Y HN -0.064 nan 8.280 nan 0.000 0.498 104 I N -0.823 119.867 120.570 0.200 0.000 2.208 104 I HA -0.346 3.825 4.170 0.002 0.000 0.245 104 I C 2.817 178.917 176.117 -0.029 0.000 1.097 104 I CA 1.655 63.000 61.300 0.075 0.000 1.363 104 I CB -0.713 37.385 38.000 0.163 0.000 1.051 104 I HN 0.254 nan 8.210 nan 0.000 0.413 105 S N 0.954 116.664 115.700 0.017 0.000 2.359 105 S HA -0.223 4.249 4.470 0.002 0.000 0.224 105 S C 2.029 176.596 174.600 -0.055 0.000 1.035 105 S CA 1.695 59.898 58.200 0.005 0.000 1.018 105 S CB -0.394 62.837 63.200 0.052 0.000 0.876 105 S HN 0.350 nan 8.310 nan 0.000 0.448 106 L N 1.746 122.887 121.223 -0.137 0.000 1.989 106 L HA -0.055 4.286 4.340 0.002 0.000 0.211 106 L C 2.116 178.893 176.870 -0.155 0.000 1.071 106 L CA 1.844 56.551 54.840 -0.222 0.000 0.749 106 L CB -0.704 41.027 42.059 -0.547 0.000 0.890 106 L HN 0.313 nan 8.230 nan 0.000 0.431 107 I N -0.894 119.522 120.570 -0.256 0.000 2.127 107 I HA -0.250 3.921 4.170 0.002 0.000 0.241 107 I C 2.522 178.577 176.117 -0.105 0.000 1.075 107 I CA 1.465 62.658 61.300 -0.178 0.000 1.334 107 I CB -1.091 36.690 38.000 -0.364 0.000 1.040 107 I HN 0.159 nan 8.210 nan 0.000 0.405 108 V N 0.495 120.353 119.914 -0.093 0.000 2.488 108 V HA -0.148 3.973 4.120 0.002 0.000 0.246 108 V C 2.275 178.347 176.094 -0.036 0.000 1.046 108 V CA 2.120 64.382 62.300 -0.062 0.000 1.053 108 V CB -0.667 31.131 31.823 -0.041 0.000 0.679 108 V HN 0.610 nan 8.190 nan 0.000 0.458 109 T N -4.262 110.278 114.554 -0.023 0.000 2.975 109 T HA 0.177 4.529 4.350 0.002 0.000 0.257 109 T C 0.805 175.506 174.700 0.002 0.000 1.003 109 T CA 0.562 62.658 62.100 -0.007 0.000 0.932 109 T CB 0.056 68.925 68.868 0.002 0.000 1.087 109 T HN 0.329 nan 8.240 nan 0.000 0.512 110 N N -0.301 118.403 118.700 0.006 0.000 2.393 110 N HA 0.189 4.930 4.740 0.002 0.000 0.256 110 N C -0.141 175.373 175.510 0.007 0.000 1.449 110 N CA -0.424 52.630 53.050 0.007 0.000 0.887 110 N CB -0.303 38.182 38.487 -0.003 0.000 1.374 110 N HN 0.259 nan 8.380 nan 0.000 0.503 111 Y N 1.137 121.378 120.300 -0.099 0.000 2.097 111 Y HA -0.170 4.387 4.550 0.012 0.000 0.282 111 Y C 1.687 177.542 175.900 -0.075 0.000 1.152 111 Y CA 2.201 60.229 58.100 -0.120 0.000 1.136 111 Y CB 0.347 38.728 38.460 -0.131 0.000 0.975 111 Y HN 0.155 nan 8.280 nan 0.000 0.498 112 E N 0.015 120.277 120.200 0.104 0.000 2.047 112 E HA -0.122 4.229 4.350 0.002 0.000 0.191 112 E C 2.227 178.806 176.600 -0.035 0.000 0.987 112 E CA 1.373 57.798 56.400 0.041 0.000 0.799 112 E CB -0.508 29.241 29.700 0.082 0.000 0.752 112 E HN 0.525 nan 8.360 nan 0.000 0.449 113 A N 0.046 122.854 122.820 -0.021 0.000 2.016 113 A HA 0.120 4.441 4.320 0.002 0.000 0.217 113 A C 2.207 179.769 177.584 -0.036 0.000 1.162 113 A CA 1.327 53.352 52.037 -0.020 0.000 0.662 113 A CB -0.425 18.573 19.000 -0.004 0.000 0.812 113 A HN 0.316 nan 8.150 nan 0.000 0.450 114 G N -0.854 107.907 108.800 -0.065 0.000 2.833 114 G HA2 0.012 3.973 3.960 0.002 0.000 0.210 114 G HA3 0.012 3.973 3.960 0.002 0.000 0.210 114 G C 1.409 176.269 174.900 -0.067 0.000 1.139 114 G CA 0.658 45.730 45.100 -0.046 0.000 0.771 114 G HN 0.491 nan 8.290 nan 0.000 0.535 115 K N 0.711 120.991 120.400 -0.200 0.000 2.063 115 K HA -0.155 4.166 4.320 0.002 0.000 0.208 115 K C 1.970 178.541 176.600 -0.048 0.000 1.048 115 K CA 1.834 57.975 56.287 -0.244 0.000 0.928 115 K CB -0.178 32.020 32.500 -0.503 0.000 0.713 115 K HN 0.239 nan 8.250 nan 0.000 0.442 116 D N 0.615 120.990 120.400 -0.041 0.000 2.092 116 D HA -0.193 4.448 4.640 0.002 0.000 0.193 116 D C 1.483 177.805 176.300 0.037 0.000 0.994 116 D CA 1.850 55.852 54.000 0.002 0.000 0.828 116 D CB -0.053 40.744 40.800 -0.005 0.000 0.963 116 D HN 0.216 nan 8.370 nan 0.000 0.450 117 D N -0.941 119.483 120.400 0.040 0.000 2.123 117 D HA -0.199 4.442 4.640 0.002 0.000 0.196 117 D C 1.833 178.178 176.300 0.075 0.000 0.992 117 D CA 0.773 54.802 54.000 0.048 0.000 0.833 117 D CB -0.541 40.286 40.800 0.044 0.000 0.954 117 D HN 0.401 nan 8.370 nan 0.000 0.455 118 Y N 1.573 121.865 120.300 -0.013 0.000 2.145 118 Y HA -0.226 4.328 4.550 0.007 0.000 0.286 118 Y C 2.332 178.258 175.900 0.043 0.000 1.145 118 Y CA 1.206 59.314 58.100 0.015 0.000 1.148 118 Y CB -0.171 38.285 38.460 -0.007 0.000 0.981 118 Y HN -0.226 nan 8.280 nan 0.000 0.507 119 V N 0.690 120.738 119.914 0.224 0.000 2.515 119 V HA -0.283 3.838 4.120 0.002 0.000 0.250 119 V C 2.141 178.273 176.094 0.062 0.000 1.058 119 V CA 2.043 64.438 62.300 0.158 0.000 1.064 119 V CB -0.521 31.387 31.823 0.143 0.000 0.675 119 V HN 0.352 nan 8.190 nan 0.000 0.461 120 K N 0.401 120.823 120.400 0.037 0.000 2.147 120 K HA -0.093 4.228 4.320 0.002 0.000 0.205 120 K C 2.084 178.678 176.600 -0.010 0.000 1.049 120 K CA 1.495 57.791 56.287 0.016 0.000 0.936 120 K CB -0.276 32.232 32.500 0.012 0.000 0.722 120 K HN 0.489 nan 8.250 nan 0.000 0.446 121 A N 0.861 123.648 122.820 -0.055 0.000 2.178 121 A HA -0.014 4.307 4.320 0.002 0.000 0.211 121 A C 1.872 179.385 177.584 -0.119 0.000 1.157 121 A CA 0.271 52.252 52.037 -0.093 0.000 0.780 121 A CB -0.149 18.768 19.000 -0.138 0.000 0.828 121 A HN 0.160 nan 8.150 nan 0.000 0.476 122 L N 0.766 121.922 121.223 -0.112 0.000 2.017 122 L HA -0.014 4.327 4.340 0.002 0.000 0.208 122 L C -0.855 176.018 176.870 0.005 0.000 1.073 122 L CA 2.288 57.072 54.840 -0.093 0.000 0.745 122 L CB -1.205 40.865 42.059 0.018 0.000 0.894 122 L HN 0.128 nan 8.230 nan 0.000 0.432 123 P HA -0.125 nan 4.420 nan 0.000 0.216 123 P C 1.576 178.976 177.300 0.167 0.000 1.153 123 P CA 1.879 65.130 63.100 0.252 0.000 0.858 123 P CB -0.406 31.421 31.700 0.211 0.000 0.789 124 G N -0.624 108.209 108.800 0.054 0.000 2.443 124 G HA2 -0.213 3.748 3.960 0.002 0.000 0.219 124 G HA3 -0.213 3.748 3.960 0.002 0.000 0.219 124 G C 1.508 176.369 174.900 -0.065 0.000 1.131 124 G CA 0.436 45.536 45.100 0.002 0.000 0.775 124 G HN 0.228 nan 8.290 nan 0.000 0.547 125 Q N -0.196 119.554 119.800 -0.085 0.000 2.245 125 Q HA 0.191 4.532 4.340 0.002 0.000 0.201 125 Q C 2.573 178.514 176.000 -0.099 0.000 0.955 125 Q CA 0.458 56.198 55.803 -0.104 0.000 0.870 125 Q CB -0.014 28.651 28.738 -0.121 0.000 0.945 125 Q HN 0.499 nan 8.270 nan 0.000 0.461 126 L N 0.017 121.146 121.223 -0.156 0.000 2.249 126 L HA 0.019 4.361 4.340 0.002 0.000 0.207 126 L C 2.421 179.012 176.870 -0.464 0.000 1.090 126 L CA 0.381 55.070 54.840 -0.252 0.000 0.802 126 L CB -0.256 41.521 42.059 -0.470 0.000 0.947 126 L HN 0.101 nan 8.230 nan 0.000 0.453 127 K N 0.844 120.978 120.400 -0.444 0.000 2.089 127 K HA -0.202 4.119 4.320 0.002 0.000 0.210 127 K C -0.559 175.877 176.600 -0.274 0.000 1.048 127 K CA 1.717 57.825 56.287 -0.298 0.000 0.926 127 K CB -0.705 31.797 32.500 0.004 0.000 0.714 127 K HN 0.168 nan 8.250 nan 0.000 0.448 128 P HA -0.143 nan 4.420 nan 0.000 0.216 128 P C 0.703 177.703 177.300 -0.500 0.000 1.150 128 P CA 1.290 64.111 63.100 -0.465 0.000 0.837 128 P CB -0.032 31.267 31.700 -0.667 0.000 0.786 129 F N -0.280 119.526 119.950 -0.239 0.000 2.206 129 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 129 F C 2.463 178.106 175.800 -0.263 0.000 1.090 129 F CA 1.060 58.906 58.000 -0.257 0.000 1.323 129 F CB -1.229 37.598 39.000 -0.288 0.000 1.028 129 F HN -0.054 nan 8.300 nan 0.000 0.492 130 E N 0.503 120.632 120.200 -0.118 0.000 2.051 130 E HA -0.166 4.186 4.350 0.002 0.000 0.192 130 E C 2.074 178.641 176.600 -0.056 0.000 0.991 130 E CA 2.203 58.557 56.400 -0.077 0.000 0.799 130 E CB -0.530 29.169 29.700 -0.002 0.000 0.748 130 E HN 0.236 nan 8.360 nan 0.000 0.449 131 T N 0.953 115.460 114.554 -0.078 0.000 2.684 131 T HA -0.161 4.190 4.350 0.002 0.000 0.267 131 T C 1.856 176.508 174.700 -0.080 0.000 1.036 131 T CA 1.552 63.609 62.100 -0.071 0.000 1.148 131 T CB -0.356 68.457 68.868 -0.091 0.000 0.863 131 T HN 0.118 nan 8.240 nan 0.000 0.436 132 L N 0.309 121.467 121.223 -0.108 0.000 2.012 132 L HA -0.074 4.267 4.340 0.002 0.000 0.210 132 L C 2.540 179.363 176.870 -0.078 0.000 1.073 132 L CA 1.178 55.965 54.840 -0.089 0.000 0.748 132 L CB -0.633 41.373 42.059 -0.088 0.000 0.891 132 L HN 0.241 nan 8.230 nan 0.000 0.431 133 L N -0.410 120.752 121.223 -0.101 0.000 2.042 133 L HA -0.237 4.105 4.340 0.002 0.000 0.210 133 L C 2.877 179.711 176.870 -0.060 0.000 1.076 133 L CA 1.646 56.422 54.840 -0.106 0.000 0.749 133 L CB -0.669 41.296 42.059 -0.156 0.000 0.893 133 L HN 0.444 nan 8.230 nan 0.000 0.432 134 S N -0.741 114.932 115.700 -0.046 0.000 2.419 134 S HA -0.239 4.232 4.470 0.002 0.000 0.233 134 S C 1.711 176.295 174.600 -0.026 0.000 1.016 134 S CA 1.048 59.232 58.200 -0.027 0.000 0.974 134 S CB -0.276 62.914 63.200 -0.016 0.000 0.786 134 S HN 0.548 nan 8.310 nan 0.000 0.492 135 Q N 0.610 120.391 119.800 -0.033 0.000 2.360 135 Q HA 0.284 4.626 4.340 0.002 0.000 0.202 135 Q C -0.133 175.854 176.000 -0.022 0.000 0.915 135 Q CA -0.012 55.775 55.803 -0.027 0.000 0.943 135 Q CB 0.033 28.752 28.738 -0.032 0.000 1.064 135 Q HN 0.534 nan 8.270 nan 0.000 0.511 136 N N 0.969 119.654 118.700 -0.023 0.000 2.696 136 N HA 0.022 4.764 4.740 0.002 0.000 0.246 136 N C -0.936 174.566 175.510 -0.013 0.000 1.057 136 N CA -0.070 52.973 53.050 -0.013 0.000 0.867 136 N CB 0.385 38.868 38.487 -0.007 0.000 1.141 136 N HN -0.093 nan 8.380 nan 0.000 0.517 137 Q N 2.072 121.866 119.800 -0.010 0.000 2.475 137 Q HA -0.179 4.162 4.340 0.002 0.000 0.280 137 Q C 0.729 176.717 176.000 -0.021 0.000 1.234 137 Q CA 1.182 56.978 55.803 -0.013 0.000 0.873 137 Q CB -2.059 26.671 28.738 -0.014 0.000 1.256 137 Q HN 1.075 nan 8.270 nan 0.000 0.475 138 G N -1.254 107.535 108.800 -0.019 0.000 2.233 138 G HA2 -0.132 3.829 3.960 0.002 0.000 0.270 138 G HA3 -0.132 3.829 3.960 0.002 0.000 0.270 138 G C 0.904 175.791 174.900 -0.022 0.000 1.011 138 G CA 1.253 46.342 45.100 -0.018 0.000 0.762 138 G HN 1.743 nan 8.290 nan 0.000 0.511 139 G N -1.367 107.414 108.800 -0.031 0.000 2.136 139 G HA2 -0.280 3.682 3.960 0.002 0.000 0.242 139 G HA3 -0.280 3.682 3.960 0.002 0.000 0.242 139 G C 0.850 175.730 174.900 -0.034 0.000 0.989 139 G CA 1.302 46.381 45.100 -0.036 0.000 0.682 139 G HN 0.912 nan 8.290 nan 0.000 0.522 140 K N -0.278 120.090 120.400 -0.054 0.000 2.361 140 K HA 0.164 4.486 4.320 0.002 0.000 0.196 140 K C 2.330 178.825 176.600 -0.176 0.000 1.039 140 K CA 1.390 57.627 56.287 -0.082 0.000 1.001 140 K CB 0.179 32.641 32.500 -0.064 0.000 0.795 140 K HN 0.618 nan 8.250 nan 0.000 0.495 141 T N -1.968 112.452 114.554 -0.222 0.000 3.066 141 T HA 0.296 4.648 4.350 0.002 0.000 0.176 141 T C 0.241 174.495 174.700 -0.742 0.000 0.826 141 T CA -0.324 61.456 62.100 -0.533 0.000 1.280 141 T CB -0.024 68.679 68.868 -0.274 0.000 2.214 141 T HN -0.140 nan 8.240 nan 0.000 0.399 142 F N -0.931 119.062 119.950 0.071 0.000 2.740 142 F HA 0.671 5.199 4.527 0.001 0.000 0.357 142 F C 1.046 176.881 175.800 0.059 0.000 1.141 142 F CA -1.442 56.629 58.000 0.119 0.000 1.044 142 F CB 0.946 39.956 39.000 0.017 0.000 1.430 142 F HN 0.168 nan 8.300 nan 0.000 0.518 143 I N 0.372 121.091 120.570 0.248 0.000 2.439 143 I HA 0.088 4.259 4.170 0.002 0.000 0.251 143 I C -0.118 176.007 176.117 0.013 0.000 1.139 143 I CA 1.192 62.495 61.300 0.006 0.000 1.438 143 I CB 0.122 38.080 38.000 -0.071 0.000 1.085 143 I HN 0.099 nan 8.210 nan 0.000 0.427 144 V N 1.318 121.260 119.914 0.046 0.000 2.525 144 V HA 0.726 4.847 4.120 0.002 0.000 0.299 144 V C 0.333 176.465 176.094 0.064 0.000 1.034 144 V CA -0.281 62.032 62.300 0.023 0.000 0.863 144 V CB 0.488 32.296 31.823 -0.025 0.000 0.999 144 V HN 0.586 nan 8.190 nan 0.000 0.423 145 G N 5.168 114.008 108.800 0.066 0.000 2.645 145 G HA2 -0.194 3.768 3.960 0.002 0.000 0.239 145 G HA3 -0.194 3.768 3.960 0.002 0.000 0.239 145 G C 0.035 175.030 174.900 0.158 0.000 1.331 145 G CA 0.429 45.577 45.100 0.080 0.000 0.890 145 G HN 1.122 nan 8.290 nan 0.000 0.572 146 D N -0.181 120.312 120.400 0.155 0.000 2.402 146 D HA 0.274 4.915 4.640 0.002 0.000 0.216 146 D C 0.813 177.305 176.300 0.320 0.000 1.128 146 D CA 0.526 54.675 54.000 0.248 0.000 0.833 146 D CB 0.282 41.165 40.800 0.139 0.000 0.971 146 D HN 0.717 nan 8.370 nan 0.000 0.503 147 Q N -0.019 119.831 119.800 0.083 0.000 2.423 147 Q HA 0.416 4.758 4.340 0.002 0.000 0.278 147 Q C -0.642 174.820 176.000 -0.897 0.000 1.097 147 Q CA -1.141 54.466 55.803 -0.327 0.000 0.809 147 Q CB 2.923 31.559 28.738 -0.170 0.000 1.391 147 Q HN 0.163 nan 8.270 nan 0.000 0.428 148 I N 1.620 121.314 120.570 -1.460 0.000 2.754 148 I HA 0.040 4.211 4.170 0.002 0.000 0.285 148 I C -0.148 175.659 176.117 -0.516 0.000 1.166 148 I CA 0.673 61.233 61.300 -1.233 0.000 1.417 148 I CB 0.541 37.955 38.000 -0.977 0.000 1.382 148 I HN 0.771 nan 8.210 nan 0.000 0.588 149 S N 5.098 120.560 115.700 -0.398 0.000 2.667 149 S HA 0.351 4.822 4.470 0.002 0.000 0.292 149 S C 0.562 175.037 174.600 -0.208 0.000 1.126 149 S CA -0.650 57.391 58.200 -0.266 0.000 0.881 149 S CB 1.139 64.135 63.200 -0.341 0.000 1.132 149 S HN 0.651 nan 8.310 nan 0.000 0.492 150 F N 0.279 120.162 119.950 -0.110 0.000 2.250 150 F HA 0.177 4.705 4.527 0.002 0.000 0.301 150 F C 2.177 177.953 175.800 -0.041 0.000 1.077 150 F CA 0.862 58.846 58.000 -0.027 0.000 1.348 150 F CB -1.116 37.771 39.000 -0.188 0.000 1.040 150 F HN 0.647 nan 8.300 nan 0.000 0.509 151 A N 0.696 123.058 122.820 -0.764 0.000 1.969 151 A HA -0.158 4.163 4.320 0.002 0.000 0.218 151 A C 2.033 179.498 177.584 -0.199 0.000 1.169 151 A CA 1.720 53.482 52.037 -0.458 0.000 0.635 151 A CB -0.968 17.710 19.000 -0.535 0.000 0.810 151 A HN 0.481 nan 8.150 nan 0.000 0.445 152 D N -1.139 119.131 120.400 -0.217 0.000 2.117 152 D HA -0.164 4.478 4.640 0.002 0.000 0.197 152 D C 1.623 177.815 176.300 -0.179 0.000 0.987 152 D CA 1.485 55.404 54.000 -0.136 0.000 0.829 152 D CB -0.241 40.393 40.800 -0.277 0.000 0.961 152 D HN 0.619 nan 8.370 nan 0.000 0.460 153 Y N 0.973 121.238 120.300 -0.058 0.000 2.200 153 Y HA -0.119 4.432 4.550 0.002 0.000 0.290 153 Y C 2.294 178.165 175.900 -0.048 0.000 1.137 153 Y CA 0.729 58.791 58.100 -0.063 0.000 1.163 153 Y CB -0.554 37.851 38.460 -0.092 0.000 0.988 153 Y HN -0.066 nan 8.280 nan 0.000 0.518 154 N N 0.474 119.232 118.700 0.097 0.000 2.142 154 N HA -0.147 4.594 4.740 0.002 0.000 0.186 154 N C 1.828 177.315 175.510 -0.038 0.000 1.023 154 N CA 0.922 53.989 53.050 0.029 0.000 0.852 154 N CB -0.479 38.028 38.487 0.033 0.000 0.998 154 N HN 0.286 nan 8.380 nan 0.000 0.424 155 L N 0.546 121.720 121.223 -0.082 0.000 2.017 155 L HA -0.044 4.297 4.340 0.002 0.000 0.208 155 L C 2.145 178.983 176.870 -0.055 0.000 1.073 155 L CA 1.359 56.094 54.840 -0.174 0.000 0.745 155 L CB -1.167 40.770 42.059 -0.203 0.000 0.894 155 L HN 0.263 nan 8.230 nan 0.000 0.432 156 L N -0.132 121.116 121.223 0.042 0.000 2.043 156 L HA -0.259 4.082 4.340 0.002 0.000 0.212 156 L C 2.167 179.059 176.870 0.037 0.000 1.075 156 L CA 2.404 57.269 54.840 0.042 0.000 0.752 156 L CB -1.014 41.025 42.059 -0.033 0.000 0.891 156 L HN 0.537 nan 8.230 nan 0.000 0.432 157 D N -1.101 119.324 120.400 0.042 0.000 2.097 157 D HA -0.248 4.393 4.640 0.002 0.000 0.195 157 D C 2.177 178.484 176.300 0.011 0.000 0.989 157 D CA 1.449 55.481 54.000 0.054 0.000 0.827 157 D CB -0.183 40.654 40.800 0.062 0.000 0.966 157 D HN 0.328 nan 8.370 nan 0.000 0.456 158 L N 0.052 121.259 121.223 -0.026 0.000 2.079 158 L HA -0.118 4.223 4.340 0.002 0.000 0.210 158 L C 2.112 179.034 176.870 0.087 0.000 1.081 158 L CA 1.471 56.304 54.840 -0.012 0.000 0.752 158 L CB -0.319 41.666 42.059 -0.124 0.000 0.896 158 L HN 0.202 nan 8.230 nan 0.000 0.433 159 L N -1.609 119.622 121.223 0.014 0.000 2.044 159 L HA -0.203 4.139 4.340 0.002 0.000 0.205 159 L C 2.482 179.415 176.870 0.106 0.000 1.075 159 L CA 1.088 55.959 54.840 0.053 0.000 0.747 159 L CB -0.576 41.505 42.059 0.037 0.000 0.903 159 L HN 0.277 nan 8.230 nan 0.000 0.435 160 L N 0.347 121.620 121.223 0.082 0.000 2.013 160 L HA -0.258 4.083 4.340 0.002 0.000 0.212 160 L C 2.600 179.515 176.870 0.075 0.000 1.073 160 L CA 1.787 56.681 54.840 0.090 0.000 0.753 160 L CB -0.615 41.509 42.059 0.109 0.000 0.890 160 L HN 0.369 nan 8.230 nan 0.000 0.432 161 I N -3.445 117.134 120.570 0.015 0.000 2.546 161 I HA -0.226 3.946 4.170 0.002 0.000 0.255 161 I C 2.218 178.279 176.117 -0.093 0.000 1.163 161 I CA 1.385 62.634 61.300 -0.085 0.000 1.457 161 I CB -0.643 37.163 38.000 -0.322 0.000 1.092 161 I HN 0.194 nan 8.210 nan 0.000 0.434 162 H N 1.334 120.418 119.070 0.024 0.000 2.423 162 H HA 0.001 4.556 4.556 -0.001 0.000 0.297 162 H C 2.128 177.540 175.328 0.140 0.000 1.075 162 H CA 1.424 57.551 56.048 0.132 0.000 1.342 162 H CB 0.024 29.858 29.762 0.119 0.000 1.395 162 H HN 0.329 nan 8.280 nan 0.000 0.530 163 E N 0.241 120.555 120.200 0.191 0.000 2.204 163 E HA -0.105 4.246 4.350 0.002 0.000 0.195 163 E C 2.209 178.882 176.600 0.122 0.000 0.990 163 E CA 0.555 57.044 56.400 0.148 0.000 0.821 163 E CB 0.034 29.807 29.700 0.122 0.000 0.750 163 E HN 0.304 nan 8.360 nan 0.000 0.477 164 V N 0.949 120.929 119.914 0.109 0.000 2.407 164 V HA -0.190 3.931 4.120 0.002 0.000 0.245 164 V C 2.381 178.545 176.094 0.116 0.000 1.041 164 V CA 1.002 63.360 62.300 0.097 0.000 1.040 164 V CB -0.349 31.522 31.823 0.080 0.000 0.671 164 V HN 0.170 nan 8.190 nan 0.000 0.455 165 L N 0.591 121.898 121.223 0.140 0.000 2.083 165 L HA 0.130 4.472 4.340 0.002 0.000 0.209 165 L C 1.234 178.194 176.870 0.149 0.000 1.083 165 L CA 2.121 57.056 54.840 0.159 0.000 0.752 165 L CB -0.300 41.864 42.059 0.175 0.000 0.899 165 L HN 0.247 nan 8.230 nan 0.000 0.433 166 A N -0.631 122.288 122.820 0.166 0.000 3.127 166 A HA 0.576 4.897 4.320 0.002 0.000 0.319 166 A C -2.579 175.088 177.584 0.139 0.000 1.104 166 A CA -1.068 51.063 52.037 0.156 0.000 0.802 166 A CB -0.233 18.889 19.000 0.203 0.000 1.193 166 A HN 0.068 nan 8.150 nan 0.000 0.479 167 P HA 0.273 nan 4.420 nan 0.000 0.262 167 P C 1.213 178.567 177.300 0.089 0.000 1.182 167 P CA 2.215 65.372 63.100 0.095 0.000 0.761 167 P CB 0.780 32.525 31.700 0.075 0.000 0.795 168 G N 2.421 111.276 108.800 0.091 0.000 2.176 168 G HA2 -0.364 3.597 3.960 0.002 0.000 0.253 168 G HA3 -0.364 3.597 3.960 0.002 0.000 0.253 168 G C 1.130 176.090 174.900 0.100 0.000 0.979 168 G CA 0.186 45.335 45.100 0.081 0.000 0.641 168 G HN 0.703 nan 8.290 nan 0.000 0.530 169 C N -0.450 118.934 119.300 0.140 0.000 2.422 169 C HA 0.380 4.841 4.460 0.002 0.000 0.286 169 C C 2.390 177.536 174.990 0.260 0.000 1.412 169 C CA 1.140 60.270 59.018 0.187 0.000 1.786 169 C CB -1.145 26.726 27.740 0.218 0.000 1.835 169 C HN 0.461 nan 8.230 nan 0.000 0.533 170 L N 0.758 122.117 121.223 0.226 0.000 2.592 170 L HA 0.121 4.463 4.340 0.002 0.000 0.227 170 L C 2.117 179.104 176.870 0.196 0.000 1.127 170 L CA 0.874 55.894 54.840 0.299 0.000 0.884 170 L CB -0.632 41.553 42.059 0.210 0.000 1.065 170 L HN 0.279 nan 8.230 nan 0.000 0.457 171 D N 1.190 121.643 120.400 0.088 0.000 2.218 171 D HA -0.167 4.474 4.640 0.002 0.000 0.204 171 D C 2.098 178.349 176.300 -0.082 0.000 0.976 171 D CA 1.201 55.209 54.000 0.013 0.000 0.853 171 D CB 0.349 41.151 40.800 0.004 0.000 0.939 171 D HN 0.255 nan 8.370 nan 0.000 0.481 172 A N -0.943 121.734 122.820 -0.238 0.000 2.206 172 A HA 0.115 4.436 4.320 0.002 0.000 0.211 172 A C 0.038 177.227 177.584 -0.659 0.000 1.158 172 A CA 0.123 51.851 52.037 -0.516 0.000 0.761 172 A CB -0.237 18.298 19.000 -0.775 0.000 0.801 172 A HN 0.194 nan 8.150 nan 0.000 0.473 173 F N -0.028 119.929 119.950 0.013 0.000 2.451 173 F HA 0.334 4.857 4.527 -0.006 0.000 0.367 173 F C -1.729 174.078 175.800 0.011 0.000 1.100 173 F CA -2.525 55.481 58.000 0.009 0.000 1.171 173 F CB 1.378 40.386 39.000 0.013 0.000 1.405 173 F HN 0.011 nan 8.300 nan 0.000 0.482 174 P HA -0.133 nan 4.420 nan 0.000 0.218 174 P C 1.596 178.949 177.300 0.089 0.000 1.149 174 P CA 1.343 64.490 63.100 0.078 0.000 0.817 174 P CB 0.598 32.321 31.700 0.038 0.000 0.785 175 L N -1.117 120.162 121.223 0.092 0.000 2.072 175 L HA -0.093 4.249 4.340 0.002 0.000 0.205 175 L C 2.829 179.743 176.870 0.073 0.000 1.079 175 L CA 1.123 55.998 54.840 0.059 0.000 0.752 175 L CB -1.041 41.030 42.059 0.019 0.000 0.906 175 L HN -0.118 nan 8.230 nan 0.000 0.436 176 L N -0.859 120.412 121.223 0.080 0.000 2.083 176 L HA -0.174 4.167 4.340 0.002 0.000 0.209 176 L C 2.729 179.696 176.870 0.161 0.000 1.083 176 L CA 0.930 55.817 54.840 0.078 0.000 0.752 176 L CB -0.443 41.636 42.059 0.035 0.000 0.899 176 L HN 0.199 nan 8.230 nan 0.000 0.433 177 S N -0.035 115.755 115.700 0.151 0.000 2.356 177 S HA -0.159 4.312 4.470 0.002 0.000 0.223 177 S C 2.191 176.853 174.600 0.104 0.000 1.032 177 S CA 1.262 59.537 58.200 0.124 0.000 1.005 177 S CB -0.279 62.983 63.200 0.104 0.000 0.867 177 S HN 0.503 nan 8.310 nan 0.000 0.449 178 A N 0.397 123.275 122.820 0.096 0.000 1.930 178 A HA -0.083 4.238 4.320 0.002 0.000 0.217 178 A C 1.937 179.569 177.584 0.080 0.000 1.175 178 A CA 1.432 53.509 52.037 0.067 0.000 0.627 178 A CB -0.928 18.099 19.000 0.047 0.000 0.815 178 A HN 0.600 nan 8.150 nan 0.000 0.443 179 Y N 0.642 120.922 120.300 -0.032 0.000 2.165 179 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 179 Y C 2.262 178.137 175.900 -0.041 0.000 1.155 179 Y CA 2.066 60.133 58.100 -0.056 0.000 1.164 179 Y CB -0.320 38.108 38.460 -0.054 0.000 0.978 179 Y HN 0.065 nan 8.280 nan 0.000 0.513 180 V N 0.186 120.150 119.914 0.083 0.000 2.295 180 V HA -0.281 3.840 4.120 0.002 0.000 0.246 180 V C 2.595 178.653 176.094 -0.060 0.000 1.049 180 V CA 2.027 64.317 62.300 -0.017 0.000 1.024 180 V CB -1.523 30.340 31.823 0.066 0.000 0.648 180 V HN 0.647 nan 8.190 nan 0.000 0.447 181 G N -0.678 108.110 108.800 -0.020 0.000 2.408 181 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 181 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 181 G C 1.724 176.591 174.900 -0.055 0.000 1.150 181 G CA 0.865 45.951 45.100 -0.024 0.000 0.776 181 G HN 0.441 nan 8.290 nan 0.000 0.542 182 R N -0.625 119.825 120.500 -0.083 0.000 2.062 182 R HA 0.059 4.400 4.340 0.002 0.000 0.229 182 R C 2.420 178.634 176.300 -0.143 0.000 1.128 182 R CA 0.860 56.895 56.100 -0.108 0.000 0.960 182 R CB -0.334 29.892 30.300 -0.123 0.000 0.855 182 R HN 0.275 nan 8.270 nan 0.000 0.432 183 L N 0.585 121.663 121.223 -0.241 0.000 2.083 183 L HA -0.076 4.266 4.340 0.002 0.000 0.209 183 L C 2.315 179.116 176.870 -0.114 0.000 1.083 183 L CA 1.605 56.309 54.840 -0.227 0.000 0.752 183 L CB -0.516 41.284 42.059 -0.431 0.000 0.899 183 L HN 0.111 nan 8.230 nan 0.000 0.433 184 S N -0.782 114.857 115.700 -0.102 0.000 2.442 184 S HA -0.071 4.400 4.470 0.002 0.000 0.236 184 S C 1.915 176.497 174.600 -0.030 0.000 1.007 184 S CA 0.908 59.076 58.200 -0.052 0.000 0.965 184 S CB -0.255 62.918 63.200 -0.044 0.000 0.773 184 S HN 0.480 nan 8.310 nan 0.000 0.504 185 A N 1.009 123.809 122.820 -0.033 0.000 2.238 185 A HA 0.207 4.528 4.320 0.002 0.000 0.210 185 A C 0.817 178.399 177.584 -0.003 0.000 1.179 185 A CA -0.216 51.811 52.037 -0.017 0.000 0.827 185 A CB -0.024 18.963 19.000 -0.021 0.000 0.856 185 A HN 0.319 nan 8.150 nan 0.000 0.488 186 R N 0.582 121.083 120.500 0.001 0.000 2.502 186 R HA 0.112 4.453 4.340 0.002 0.000 0.292 186 R C -1.800 174.521 176.300 0.034 0.000 0.998 186 R CA -1.108 55.007 56.100 0.025 0.000 1.056 186 R CB 0.202 30.527 30.300 0.042 0.000 0.939 186 R HN 0.140 nan 8.270 nan 0.000 0.411 187 P HA -0.219 nan 4.420 nan 0.000 0.215 187 P C 0.446 177.775 177.300 0.048 0.000 1.157 187 P CA 1.475 64.596 63.100 0.035 0.000 0.874 187 P CB 0.241 31.960 31.700 0.031 0.000 0.790 188 K N -1.261 119.172 120.400 0.056 0.000 2.097 188 K HA -0.098 4.223 4.320 0.002 0.000 0.205 188 K C 1.966 178.629 176.600 0.105 0.000 1.050 188 K CA 0.870 57.201 56.287 0.073 0.000 0.938 188 K CB -0.765 31.771 32.500 0.060 0.000 0.718 188 K HN 0.039 nan 8.250 nan 0.000 0.442 189 L N 1.984 123.264 121.223 0.095 0.000 2.056 189 L HA -0.131 4.210 4.340 0.002 0.000 0.207 189 L C 2.206 179.138 176.870 0.103 0.000 1.078 189 L CA 1.783 56.697 54.840 0.122 0.000 0.749 189 L CB -0.459 41.662 42.059 0.104 0.000 0.901 189 L HN 0.002 nan 8.230 nan 0.000 0.433 190 K N -0.541 119.891 120.400 0.053 0.000 2.044 190 K HA -0.231 4.090 4.320 0.002 0.000 0.210 190 K C 1.996 178.608 176.600 0.021 0.000 1.049 190 K CA 1.795 58.093 56.287 0.018 0.000 0.927 190 K CB -0.341 32.167 32.500 0.014 0.000 0.713 190 K HN 0.421 nan 8.250 nan 0.000 0.443 191 A N 0.517 123.370 122.820 0.054 0.000 1.908 191 A HA -0.176 4.145 4.320 0.002 0.000 0.218 191 A C 2.058 179.685 177.584 0.072 0.000 1.181 191 A CA 1.593 53.664 52.037 0.057 0.000 0.627 191 A CB -0.873 18.171 19.000 0.072 0.000 0.818 191 A HN 0.573 nan 8.150 nan 0.000 0.445 192 F N 0.558 120.496 119.950 -0.020 0.000 2.146 192 F HA -0.075 4.452 4.527 0.001 0.000 0.298 192 F C 1.815 177.559 175.800 -0.094 0.000 1.096 192 F CA 1.554 59.547 58.000 -0.012 0.000 1.275 192 F CB -0.323 38.692 39.000 0.025 0.000 1.008 192 F HN 0.121 nan 8.300 nan 0.000 0.480 193 L N 0.009 121.038 121.223 -0.324 0.000 2.191 193 L HA -0.153 4.188 4.340 0.002 0.000 0.212 193 L C 2.507 179.192 176.870 -0.308 0.000 1.103 193 L CA 1.021 55.474 54.840 -0.645 0.000 0.769 193 L CB -0.972 40.838 42.059 -0.416 0.000 0.908 193 L HN 0.297 nan 8.230 nan 0.000 0.438 194 A N -0.694 122.034 122.820 -0.154 0.000 2.178 194 A HA 0.045 4.366 4.320 0.002 0.000 0.211 194 A C 1.332 178.886 177.584 -0.050 0.000 1.157 194 A CA 0.394 52.395 52.037 -0.059 0.000 0.780 194 A CB -0.203 18.780 19.000 -0.029 0.000 0.828 194 A HN 0.407 nan 8.150 nan 0.000 0.476 195 S N -0.413 115.226 115.700 -0.103 0.000 2.601 195 S HA 0.364 4.835 4.470 0.002 0.000 0.271 195 S C -1.685 172.884 174.600 -0.052 0.000 1.305 195 S CA -0.947 57.211 58.200 -0.070 0.000 1.022 195 S CB 0.960 64.119 63.200 -0.069 0.000 0.940 195 S HN 0.046 nan 8.310 nan 0.000 0.525 196 P HA -0.173 nan 4.420 nan 0.000 0.217 196 P C 1.347 178.636 177.300 -0.017 0.000 1.148 196 P CA 1.629 64.719 63.100 -0.018 0.000 0.828 196 P CB -0.149 31.543 31.700 -0.013 0.000 0.783 197 E N -1.843 118.350 120.200 -0.012 0.000 2.268 197 E HA -0.225 4.126 4.350 0.002 0.000 0.195 197 E C 1.813 178.436 176.600 0.038 0.000 0.995 197 E CA 0.771 57.190 56.400 0.032 0.000 0.836 197 E CB -0.897 28.850 29.700 0.079 0.000 0.763 197 E HN 0.281 nan 8.360 nan 0.000 0.491 198 Y N 1.191 121.341 120.300 -0.249 0.000 2.239 198 Y HA 0.018 4.568 4.550 0.001 0.000 0.293 198 Y C 2.221 178.034 175.900 -0.145 0.000 1.126 198 Y CA 0.947 58.872 58.100 -0.291 0.000 1.128 198 Y CB -0.047 37.984 38.460 -0.715 0.000 1.066 198 Y HN -0.124 nan 8.280 nan 0.000 0.516 199 V N 1.391 121.304 119.914 -0.002 0.000 2.490 199 V HA -0.267 3.854 4.120 0.002 0.000 0.250 199 V C 1.155 177.198 176.094 -0.086 0.000 1.061 199 V CA 2.024 64.304 62.300 -0.033 0.000 1.064 199 V CB -0.649 31.195 31.823 0.036 0.000 0.670 199 V HN 0.456 nan 8.190 nan 0.000 0.461 200 N N -0.082 118.579 118.700 -0.066 0.000 2.383 200 N HA 0.193 4.934 4.740 0.002 0.000 0.192 200 N C 0.142 175.617 175.510 -0.058 0.000 1.141 200 N CA 0.270 53.290 53.050 -0.050 0.000 0.851 200 N CB 0.077 38.548 38.487 -0.026 0.000 0.976 200 N HN 0.397 nan 8.380 nan 0.000 0.465 201 L N 1.859 123.024 121.223 -0.096 0.000 2.334 201 L HA 0.455 4.796 4.340 0.002 0.000 0.275 201 L C -1.986 174.817 176.870 -0.111 0.000 1.036 201 L CA -1.822 52.969 54.840 -0.082 0.000 0.807 201 L CB 1.556 43.577 42.059 -0.064 0.000 1.231 201 L HN -0.143 nan 8.230 nan 0.000 0.438 202 P HA 0.194 nan 4.420 nan 0.000 0.276 202 P C 0.783 178.043 177.300 -0.067 0.000 1.244 202 P CA -0.372 62.684 63.100 -0.073 0.000 0.801 202 P CB 1.505 33.170 31.700 -0.059 0.000 1.006 203 I N 0.760 121.297 120.570 -0.055 0.000 2.142 203 I HA -0.221 3.950 4.170 0.002 0.000 0.240 203 I C 0.883 177.020 176.117 0.034 0.000 1.078 203 I CA 1.657 62.950 61.300 -0.012 0.000 1.343 203 I CB -0.481 37.533 38.000 0.024 0.000 1.046 203 I HN 0.449 nan 8.210 nan 0.000 0.405 204 N N -0.675 118.031 118.700 0.011 0.000 2.381 204 N HA 0.366 5.107 4.740 0.002 0.000 0.294 204 N C 0.615 176.088 175.510 -0.062 0.000 1.216 204 N CA -0.111 52.938 53.050 -0.002 0.000 0.803 204 N CB 1.456 39.938 38.487 -0.010 0.000 1.372 204 N HN -0.014 nan 8.380 nan 0.000 0.500 205 G N -0.206 108.534 108.800 -0.099 0.000 2.623 205 G HA2 -0.170 3.791 3.960 0.002 0.000 0.214 205 G HA3 -0.170 3.791 3.960 0.002 0.000 0.214 205 G C 0.769 175.587 174.900 -0.136 0.000 1.138 205 G CA 0.310 45.325 45.100 -0.142 0.000 0.794 205 G HN 0.700 nan 8.290 nan 0.000 0.535 206 N N -0.099 118.520 118.700 -0.135 0.000 2.268 206 N HA 0.217 4.958 4.740 0.002 0.000 0.204 206 N C 1.485 176.908 175.510 -0.145 0.000 1.124 206 N CA 0.455 53.423 53.050 -0.136 0.000 0.838 206 N CB 0.012 38.414 38.487 -0.140 0.000 0.994 206 N HN 0.349 nan 8.380 nan 0.000 0.489 207 G N -0.139 108.580 108.800 -0.135 0.000 2.234 207 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 207 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 207 G C -0.153 174.635 174.900 -0.187 0.000 0.987 207 G CA 0.453 45.472 45.100 -0.135 0.000 0.625 207 G HN 0.511 nan 8.290 nan 0.000 0.532 208 K N 0.770 121.011 120.400 -0.264 0.000 2.098 208 K HA 0.630 4.951 4.320 0.002 0.000 0.261 208 K C 0.536 176.963 176.600 -0.289 0.000 0.987 208 K CA 0.025 56.047 56.287 -0.443 0.000 0.916 208 K CB 0.990 33.036 32.500 -0.758 0.000 1.039 208 K HN 0.711 nan 8.250 nan 0.000 0.455 209 Q N 0.000 119.658 119.800 -0.236 0.000 2.315 209 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 209 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 209 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481