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 2hh5_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.909 176.870 0.064 0.000 1.165 1 L CA 0.000 54.876 54.840 0.060 0.000 0.813 1 L CB 0.000 42.104 42.059 0.075 0.000 0.961 2 P HA 0.152 nan 4.420 nan 0.000 0.269 2 P C -0.247 177.124 177.300 0.119 0.000 1.209 2 P CA -0.221 62.901 63.100 0.037 0.000 0.776 2 P CB 0.761 32.430 31.700 -0.052 0.000 0.876 3 D N -0.452 119.976 120.400 0.045 0.000 2.178 3 D HA -0.029 4.395 4.640 -0.360 0.000 0.202 3 D C 0.102 176.465 176.300 0.105 0.000 0.974 3 D CA 1.357 55.393 54.000 0.059 0.000 0.841 3 D CB 0.171 40.962 40.800 -0.015 0.000 0.953 3 D HN 0.271 nan 8.370 nan 0.000 0.478 4 S N -1.026 114.630 115.700 -0.074 0.000 2.549 4 S HA 0.630 4.884 4.470 -0.360 0.000 0.280 4 S C -0.781 173.497 174.600 -0.537 0.000 1.109 4 S CA -0.799 57.223 58.200 -0.295 0.000 0.905 4 S CB 3.135 66.215 63.200 -0.201 0.000 1.081 4 S HN -0.188 nan 8.310 nan 0.000 0.477 5 V N 1.953 121.374 119.914 -0.821 0.000 2.808 5 V HA 0.612 4.516 4.120 -0.360 0.000 0.308 5 V C -1.519 174.274 176.094 -0.501 0.000 1.099 5 V CA -0.604 61.238 62.300 -0.762 0.000 0.920 5 V CB 2.210 33.432 31.823 -1.003 0.000 1.014 5 V HN 0.923 nan 8.190 nan 0.000 0.425 6 D N 2.459 122.598 120.400 -0.434 0.000 2.323 6 D HA 0.254 4.678 4.640 -0.360 0.000 0.242 6 D C 0.126 176.292 176.300 -0.223 0.000 1.347 6 D CA -0.433 53.429 54.000 -0.229 0.000 0.988 6 D CB 0.932 41.645 40.800 -0.146 0.000 1.314 6 D HN 0.484 nan 8.370 nan 0.000 0.564 7 W N 2.443 123.722 121.300 -0.035 0.000 2.468 7 W HA -0.022 4.421 4.660 -0.362 0.000 0.262 7 W C 2.122 178.639 176.519 -0.004 0.000 1.241 7 W CA 0.108 57.445 57.345 -0.012 0.000 1.232 7 W CB 0.158 29.628 29.460 0.015 0.000 1.124 7 W HN 0.302 nan 8.180 nan 0.000 0.597 8 R N 0.358 120.956 120.500 0.163 0.000 2.127 8 R HA -0.169 3.955 4.340 -0.360 0.000 0.238 8 R C 1.632 177.965 176.300 0.055 0.000 1.134 8 R CA 1.611 57.765 56.100 0.090 0.000 0.975 8 R CB -0.479 29.814 30.300 -0.013 0.000 0.865 8 R HN 0.329 nan 8.270 nan 0.000 0.447 9 E N 0.326 120.528 120.200 0.003 0.000 2.338 9 E HA -0.100 4.035 4.350 -0.360 0.000 0.197 9 E C 1.004 177.607 176.600 0.006 0.000 1.007 9 E CA 0.649 57.035 56.400 -0.023 0.000 0.849 9 E CB 0.269 29.918 29.700 -0.085 0.000 0.774 9 E HN 0.099 nan 8.360 nan 0.000 0.506 10 K N -0.451 119.987 120.400 0.064 0.000 2.387 10 K HA 0.124 4.229 4.320 -0.360 0.000 0.198 10 K C 0.860 177.550 176.600 0.150 0.000 1.022 10 K CA 0.512 56.874 56.287 0.125 0.000 1.128 10 K CB 0.828 33.474 32.500 0.242 0.000 0.853 10 K HN 0.211 nan 8.250 nan 0.000 0.523 11 G N 0.872 109.746 108.800 0.123 0.000 2.160 11 G HA2 -0.299 3.445 3.960 -0.360 0.000 0.251 11 G HA3 -0.299 3.445 3.960 -0.360 0.000 0.251 11 G C 0.849 175.817 174.900 0.115 0.000 1.008 11 G CA 0.466 45.627 45.100 0.102 0.000 0.724 11 G HN 0.387 nan 8.290 nan 0.000 0.514 12 C N -0.250 119.147 119.300 0.161 0.000 2.791 12 C HA 0.504 4.748 4.460 -0.360 0.000 0.270 12 C C 1.143 176.194 174.990 0.102 0.000 1.257 12 C CA 0.237 59.327 59.018 0.121 0.000 1.699 12 C CB -0.442 27.385 27.740 0.146 0.000 1.904 12 C HN 0.412 nan 8.230 nan 0.000 0.603 13 V N 1.781 121.777 119.914 0.137 0.000 2.444 13 V HA 0.389 4.293 4.120 -0.360 0.000 0.294 13 V C 0.564 176.738 176.094 0.133 0.000 1.022 13 V CA -0.314 62.074 62.300 0.147 0.000 0.850 13 V CB 1.571 33.523 31.823 0.215 0.000 0.992 13 V HN 0.443 nan 8.190 nan 0.000 0.426 14 T N 1.061 115.681 114.554 0.110 0.000 2.732 14 T HA 0.386 4.520 4.350 -0.360 0.000 0.287 14 T C 0.163 174.930 174.700 0.112 0.000 0.993 14 T CA -0.396 61.761 62.100 0.095 0.000 0.966 14 T CB 0.906 69.815 68.868 0.070 0.000 1.047 14 T HN 0.696 nan 8.240 nan 0.000 0.527 15 E N 0.056 120.308 120.200 0.085 0.000 2.413 15 E HA 0.216 4.350 4.350 -0.360 0.000 0.263 15 E C -0.500 176.121 176.600 0.035 0.000 1.015 15 E CA -0.310 56.137 56.400 0.080 0.000 0.916 15 E CB 0.197 29.924 29.700 0.045 0.000 0.947 15 E HN 0.526 nan 8.360 nan 0.000 0.440 16 V N 5.689 125.617 119.914 0.023 0.000 2.617 16 V HA -0.012 3.892 4.120 -0.360 0.000 0.304 16 V C 0.540 176.570 176.094 -0.108 0.000 1.040 16 V CA 0.237 62.487 62.300 -0.083 0.000 1.149 16 V CB 0.411 32.171 31.823 -0.105 0.000 0.914 16 V HN 0.611 nan 8.190 nan 0.000 0.487 17 K N 3.657 123.928 120.400 -0.216 0.000 2.090 17 K HA 0.352 4.456 4.320 -0.360 0.000 0.249 17 K C -0.708 175.709 176.600 -0.305 0.000 0.995 17 K CA -0.627 55.482 56.287 -0.297 0.000 0.914 17 K CB 1.071 33.254 32.500 -0.529 0.000 1.057 17 K HN 0.613 nan 8.250 nan 0.000 0.462 18 Y N 2.346 122.453 120.300 -0.321 0.000 2.478 18 Y HA 0.051 4.387 4.550 -0.358 0.000 0.329 18 Y C 1.402 177.210 175.900 -0.153 0.000 0.967 18 Y CA -0.177 57.821 58.100 -0.170 0.000 1.255 18 Y CB 0.801 39.234 38.460 -0.044 0.000 1.103 18 Y HN 0.592 nan 8.280 nan 0.000 0.497 19 Q N 4.279 123.774 119.800 -0.508 0.000 2.297 19 Q HA 0.240 4.364 4.340 -0.360 0.000 0.204 19 Q C 1.166 177.203 176.000 0.062 0.000 0.962 19 Q CA 0.711 56.393 55.803 -0.202 0.000 0.879 19 Q CB 0.128 28.770 28.738 -0.160 0.000 0.947 19 Q HN 0.886 nan 8.270 nan 0.000 0.462 20 G N 1.091 109.638 108.800 -0.422 0.000 2.569 20 G HA2 -0.307 3.438 3.960 -0.360 0.000 0.259 20 G HA3 -0.307 3.438 3.960 -0.360 0.000 0.259 20 G C -0.068 174.771 174.900 -0.103 0.000 1.263 20 G CA 0.028 45.026 45.100 -0.170 0.000 0.928 20 G HN 0.359 nan 8.290 nan 0.000 0.572 21 S N -0.231 115.461 115.700 -0.013 0.000 2.815 21 S HA 0.400 4.654 4.470 -0.360 0.000 0.254 21 S C 0.158 174.767 174.600 0.016 0.000 1.197 21 S CA 0.522 58.709 58.200 -0.022 0.000 1.216 21 S CB -0.398 62.795 63.200 -0.012 0.000 0.871 21 S HN 1.096 nan 8.310 nan 0.000 0.473 22 c N 1.225 119.864 118.600 0.065 0.000 2.441 22 c HA 0.728 5.082 4.570 -0.360 0.000 0.318 22 c C 1.055 175.240 174.090 0.158 0.000 1.222 22 c CA -0.688 55.712 56.329 0.117 0.000 1.474 22 c CB 0.183 42.800 42.510 0.179 0.000 2.125 22 c HN 0.556 nan 8.230 nan 0.000 0.479 23 G N 4.103 112.997 108.800 0.157 0.000 3.213 23 G HA2 0.452 4.196 3.960 -0.360 0.000 0.263 23 G HA3 0.452 4.196 3.960 -0.360 0.000 0.263 23 G C 0.654 175.736 174.900 0.304 0.000 0.829 23 G CA 0.478 45.703 45.100 0.208 0.000 1.983 23 G HN 1.358 nan 8.290 nan 0.000 0.616 24 A N 0.406 123.350 122.820 0.207 0.000 2.500 24 A HA 0.220 4.325 4.320 -0.360 0.000 0.267 24 A C 2.193 179.661 177.584 -0.193 0.000 1.290 24 A CA 0.572 52.550 52.037 -0.098 0.000 0.928 24 A CB -0.737 18.266 19.000 0.005 0.000 1.066 24 A HN 0.943 nan 8.150 nan 0.000 0.516 25 C N -0.907 118.430 119.300 0.060 0.000 2.401 25 C HA -0.194 4.050 4.460 -0.360 0.000 0.276 25 C C 2.529 177.417 174.990 -0.171 0.000 1.233 25 C CA 1.002 60.002 59.018 -0.030 0.000 1.753 25 C CB -1.973 25.702 27.740 -0.108 0.000 2.029 25 C HN 0.860 nan 8.230 nan 0.000 0.478 26 W N 2.605 123.808 121.300 -0.162 0.000 2.342 26 W HA 0.003 4.446 4.660 -0.361 0.000 0.297 26 W C 2.204 178.581 176.519 -0.237 0.000 1.213 26 W CA 1.568 58.778 57.345 -0.225 0.000 1.251 26 W CB -1.572 27.731 29.460 -0.263 0.000 1.136 26 W HN 0.500 nan 8.180 nan 0.000 0.526 27 A N 0.539 122.569 122.820 -1.317 0.000 1.930 27 A HA 0.004 4.108 4.320 -0.360 0.000 0.215 27 A C 1.867 178.969 177.584 -0.804 0.000 1.176 27 A CA 1.109 52.374 52.037 -1.286 0.000 0.632 27 A CB -1.291 16.658 19.000 -1.753 0.000 0.819 27 A HN 0.162 nan 8.150 nan 0.000 0.445 28 F N 0.253 119.882 119.950 -0.536 0.000 2.134 28 F HA -0.131 4.179 4.527 -0.361 0.000 0.299 28 F C 2.954 178.597 175.800 -0.261 0.000 1.097 28 F CA 1.497 59.274 58.000 -0.371 0.000 1.264 28 F CB -0.565 38.215 39.000 -0.366 0.000 1.001 28 F HN 0.264 nan 8.300 nan 0.000 0.479 29 S N -0.013 115.630 115.700 -0.095 0.000 2.359 29 S HA -0.225 4.030 4.470 -0.360 0.000 0.224 29 S C 2.314 176.902 174.600 -0.020 0.000 1.035 29 S CA 1.347 59.505 58.200 -0.071 0.000 1.018 29 S CB -0.599 62.541 63.200 -0.101 0.000 0.876 29 S HN 0.301 nan 8.310 nan 0.000 0.448 30 A N 1.259 124.014 122.820 -0.109 0.000 1.873 30 A HA -0.001 4.104 4.320 -0.360 0.000 0.215 30 A C 2.492 180.160 177.584 0.140 0.000 1.186 30 A CA 1.959 53.974 52.037 -0.037 0.000 0.616 30 A CB -1.262 17.526 19.000 -0.353 0.000 0.823 30 A HN 0.992 nan 8.150 nan 0.000 0.442 31 V N -1.629 118.257 119.914 -0.046 0.000 2.427 31 V HA -0.026 3.878 4.120 -0.360 0.000 0.248 31 V C 2.350 178.459 176.094 0.025 0.000 1.051 31 V CA 2.035 64.320 62.300 -0.025 0.000 1.048 31 V CB -1.799 29.942 31.823 -0.137 0.000 0.666 31 V HN 0.405 nan 8.190 nan 0.000 0.456 32 G N 0.204 109.021 108.800 0.028 0.000 2.440 32 G HA2 -0.198 3.546 3.960 -0.360 0.000 0.218 32 G HA3 -0.198 3.546 3.960 -0.360 0.000 0.218 32 G C 1.760 176.688 174.900 0.046 0.000 1.154 32 G CA 1.530 46.655 45.100 0.043 0.000 0.767 32 G HN 0.924 nan 8.290 nan 0.000 0.552 33 A N 0.288 123.160 122.820 0.088 0.000 1.877 33 A HA 0.043 4.147 4.320 -0.360 0.000 0.216 33 A C 2.367 179.949 177.584 -0.004 0.000 1.186 33 A CA 1.746 53.824 52.037 0.067 0.000 0.620 33 A CB -0.463 18.649 19.000 0.187 0.000 0.822 33 A HN 0.442 nan 8.150 nan 0.000 0.443 34 L N -0.049 121.194 121.223 0.033 0.000 2.156 34 L HA -0.053 4.071 4.340 -0.360 0.000 0.208 34 L C 2.111 178.972 176.870 -0.016 0.000 1.095 34 L CA 2.023 56.854 54.840 -0.015 0.000 0.770 34 L CB -0.605 41.474 42.059 0.033 0.000 0.914 34 L HN 0.513 nan 8.230 nan 0.000 0.439 35 E N -0.335 119.866 120.200 0.002 0.000 2.097 35 E HA -0.283 3.851 4.350 -0.360 0.000 0.196 35 E C 2.187 178.772 176.600 -0.024 0.000 1.000 35 E CA 1.390 57.791 56.400 0.002 0.000 0.804 35 E CB -0.330 29.382 29.700 0.020 0.000 0.740 35 E HN 0.658 nan 8.360 nan 0.000 0.454 36 A N 1.130 123.913 122.820 -0.061 0.000 1.877 36 A HA -0.228 3.876 4.320 -0.360 0.000 0.216 36 A C 2.126 179.617 177.584 -0.155 0.000 1.186 36 A CA 1.252 53.208 52.037 -0.136 0.000 0.620 36 A CB -0.340 18.506 19.000 -0.255 0.000 0.822 36 A HN 0.112 nan 8.150 nan 0.000 0.443 37 Q N -0.824 118.893 119.800 -0.138 0.000 2.084 37 Q HA -0.160 3.964 4.340 -0.360 0.000 0.202 37 Q C 2.093 178.056 176.000 -0.062 0.000 0.978 37 Q CA 1.321 57.057 55.803 -0.112 0.000 0.844 37 Q CB -0.773 27.910 28.738 -0.091 0.000 0.898 37 Q HN 0.567 nan 8.270 nan 0.000 0.426 38 L N 1.504 122.704 121.223 -0.039 0.000 1.990 38 L HA -0.248 3.876 4.340 -0.360 0.000 0.213 38 L C 2.342 179.207 176.870 -0.008 0.000 1.072 38 L CA 2.103 56.936 54.840 -0.013 0.000 0.755 38 L CB -0.575 41.486 42.059 0.003 0.000 0.889 38 L HN 0.064 nan 8.230 nan 0.000 0.432 39 K N -0.500 119.892 120.400 -0.012 0.000 2.057 39 K HA -0.126 3.978 4.320 -0.360 0.000 0.207 39 K C 1.981 178.583 176.600 0.003 0.000 1.049 39 K CA 1.785 58.075 56.287 0.005 0.000 0.931 39 K CB -0.542 31.967 32.500 0.016 0.000 0.714 39 K HN 0.432 nan 8.250 nan 0.000 0.440 40 L N 0.050 121.256 121.223 -0.030 0.000 2.141 40 L HA -0.078 4.046 4.340 -0.360 0.000 0.209 40 L C 2.411 179.278 176.870 -0.005 0.000 1.094 40 L CA 1.366 56.192 54.840 -0.022 0.000 0.763 40 L CB -0.236 41.769 42.059 -0.089 0.000 0.908 40 L HN 0.173 nan 8.230 nan 0.000 0.437 41 K N -0.590 119.803 120.400 -0.011 0.000 2.284 41 K HA -0.041 4.064 4.320 -0.360 0.000 0.198 41 K C 1.664 178.268 176.600 0.008 0.000 1.048 41 K CA 1.283 57.569 56.287 -0.002 0.000 0.987 41 K CB 0.343 32.838 32.500 -0.007 0.000 0.800 41 K HN 0.261 nan 8.250 nan 0.000 0.486 42 T N -4.663 109.897 114.554 0.010 0.000 3.004 42 T HA 0.244 4.379 4.350 -0.360 0.000 0.266 42 T C 1.258 175.971 174.700 0.021 0.000 0.986 42 T CA 0.334 62.444 62.100 0.016 0.000 0.902 42 T CB 0.686 69.565 68.868 0.017 0.000 1.118 42 T HN 0.230 nan 8.240 nan 0.000 0.522 43 G N 1.772 110.586 108.800 0.023 0.000 2.196 43 G HA2 -0.287 3.458 3.960 -0.360 0.000 0.268 43 G HA3 -0.287 3.458 3.960 -0.360 0.000 0.268 43 G C -0.089 174.829 174.900 0.030 0.000 0.975 43 G CA 0.622 45.740 45.100 0.029 0.000 0.648 43 G HN 0.700 nan 8.290 nan 0.000 0.538 44 K N -0.517 119.900 120.400 0.027 0.000 2.206 44 K HA 0.691 4.795 4.320 -0.360 0.000 0.264 44 K C -0.606 176.012 176.600 0.031 0.000 0.967 44 K CA -0.923 55.382 56.287 0.030 0.000 0.844 44 K CB 2.075 34.593 32.500 0.030 0.000 1.099 44 K HN 0.109 nan 8.250 nan 0.000 0.441 45 L N 3.746 124.990 121.223 0.035 0.000 2.305 45 L HA 0.461 4.586 4.340 -0.360 0.000 0.284 45 L C -1.511 175.382 176.870 0.039 0.000 1.013 45 L CA -0.545 54.318 54.840 0.038 0.000 0.819 45 L CB 1.588 43.674 42.059 0.045 0.000 1.227 45 L HN 0.361 nan 8.230 nan 0.000 0.417 46 V N 3.906 123.844 119.914 0.039 0.000 2.569 46 V HA 0.382 4.286 4.120 -0.360 0.000 0.301 46 V C 0.022 176.140 176.094 0.041 0.000 1.044 46 V CA -0.673 61.652 62.300 0.042 0.000 0.874 46 V CB 2.028 33.878 31.823 0.045 0.000 1.002 46 V HN 0.815 nan 8.190 nan 0.000 0.424 47 S N 5.710 121.435 115.700 0.043 0.000 2.563 47 S HA 0.321 4.576 4.470 -0.360 0.000 0.294 47 S C -0.073 174.547 174.600 0.033 0.000 1.279 47 S CA 0.042 58.266 58.200 0.040 0.000 1.069 47 S CB 0.002 63.230 63.200 0.048 0.000 0.828 47 S HN 0.448 nan 8.310 nan 0.000 0.497 48 L N 2.026 123.257 121.223 0.014 0.000 2.352 48 L HA 0.430 4.555 4.340 -0.360 0.000 0.269 48 L C 0.763 177.598 176.870 -0.058 0.000 1.034 48 L CA -0.656 54.185 54.840 0.000 0.000 0.806 48 L CB 1.277 43.338 42.059 0.004 0.000 1.244 48 L HN 0.493 nan 8.230 nan 0.000 0.447 49 S N 0.679 116.340 115.700 -0.066 0.000 2.498 49 S HA 0.233 4.487 4.470 -0.360 0.000 0.314 49 S C 1.033 175.441 174.600 -0.320 0.000 1.141 49 S CA -0.133 57.971 58.200 -0.159 0.000 1.087 49 S CB 0.557 63.661 63.200 -0.159 0.000 1.178 49 S HN 0.679 nan 8.310 nan 0.000 0.533 50 A N 4.339 126.887 122.820 -0.453 0.000 1.978 50 A HA -0.142 3.962 4.320 -0.360 0.000 0.220 50 A C 2.080 179.323 177.584 -0.568 0.000 1.170 50 A CA 1.747 53.322 52.037 -0.768 0.000 0.636 50 A CB -0.635 17.402 19.000 -1.607 0.000 0.810 50 A HN 0.741 nan 8.150 nan 0.000 0.448 51 Q N 0.327 119.913 119.800 -0.357 0.000 2.084 51 Q HA -0.172 3.952 4.340 -0.360 0.000 0.202 51 Q C 2.015 177.650 176.000 -0.608 0.000 0.978 51 Q CA 1.829 57.439 55.803 -0.322 0.000 0.844 51 Q CB -0.407 28.229 28.738 -0.171 0.000 0.898 51 Q HN 0.667 nan 8.270 nan 0.000 0.426 52 N N -0.207 117.934 118.700 -0.932 0.000 2.094 52 N HA -0.175 4.349 4.740 -0.360 0.000 0.191 52 N C 1.541 176.807 175.510 -0.408 0.000 1.023 52 N CA 1.506 54.116 53.050 -0.733 0.000 0.857 52 N CB -0.236 38.019 38.487 -0.387 0.000 1.013 52 N HN 0.365 nan 8.380 nan 0.000 0.426 53 L N -0.325 120.648 121.223 -0.417 0.000 2.044 53 L HA -0.097 4.027 4.340 -0.360 0.000 0.205 53 L C 2.424 179.138 176.870 -0.260 0.000 1.075 53 L CA 0.631 55.221 54.840 -0.417 0.000 0.747 53 L CB -0.519 41.261 42.059 -0.464 0.000 0.903 53 L HN -0.029 nan 8.230 nan 0.000 0.435 54 V N 0.117 119.865 119.914 -0.276 0.000 2.282 54 V HA -0.327 3.577 4.120 -0.360 0.000 0.249 54 V C 2.005 178.100 176.094 0.002 0.000 1.057 54 V CA 2.102 64.377 62.300 -0.040 0.000 1.032 54 V CB -0.489 31.293 31.823 -0.069 0.000 0.645 54 V HN 0.459 nan 8.190 nan 0.000 0.447 55 D N -1.475 118.883 120.400 -0.071 0.000 2.249 55 D HA -0.041 4.384 4.640 -0.360 0.000 0.205 55 D C 1.841 178.127 176.300 -0.023 0.000 0.962 55 D CA 1.349 55.352 54.000 0.004 0.000 0.860 55 D CB 0.002 40.866 40.800 0.107 0.000 0.955 55 D HN 0.517 nan 8.370 nan 0.000 0.505 56 c N -0.910 117.583 118.600 -0.178 0.000 2.937 56 c HA 0.222 4.576 4.570 -0.360 0.000 0.426 56 c C 1.372 175.150 174.090 -0.519 0.000 1.321 56 c CA -0.539 55.630 56.329 -0.267 0.000 2.082 56 c CB -0.043 42.309 42.510 -0.263 0.000 2.834 56 c HN 0.107 nan 8.230 nan 0.000 0.593 57 S N 2.181 117.436 115.700 -0.742 0.000 3.483 57 S HA 0.335 4.590 4.470 -0.360 0.000 0.274 57 S C 0.704 175.256 174.600 -0.080 0.000 1.289 57 S CA 0.182 58.021 58.200 -0.601 0.000 0.938 57 S CB -0.529 62.322 63.200 -0.581 0.000 1.453 57 S HN 0.720 nan 8.310 nan 0.000 0.494 58 T N 1.855 116.472 114.554 0.106 0.000 2.121 58 T HA 0.415 4.550 4.350 -0.360 0.000 0.197 58 T C 1.141 175.898 174.700 0.095 0.000 0.822 58 T CA -0.333 61.809 62.100 0.070 0.000 1.195 58 T CB -0.463 68.433 68.868 0.047 0.000 3.009 58 T HN 0.267 nan 8.240 nan 0.000 0.449 59 E N 1.083 121.311 120.200 0.047 0.000 2.086 59 E HA -0.155 3.979 4.350 -0.360 0.000 0.200 59 E C 2.067 178.651 176.600 -0.028 0.000 1.012 59 E CA 1.690 58.092 56.400 0.003 0.000 0.812 59 E CB -0.349 29.348 29.700 -0.005 0.000 0.743 59 E HN 0.690 nan 8.360 nan 0.000 0.453 60 K N -0.337 120.029 120.400 -0.058 0.000 2.211 60 K HA -0.173 3.932 4.320 -0.360 0.000 0.204 60 K C 0.838 177.184 176.600 -0.424 0.000 1.047 60 K CA 1.242 57.369 56.287 -0.266 0.000 0.935 60 K CB -0.075 32.187 32.500 -0.396 0.000 0.728 60 K HN 0.247 nan 8.250 nan 0.000 0.452 61 Y N -0.573 119.713 120.300 -0.024 0.000 2.485 61 Y HA 0.260 4.593 4.550 -0.361 0.000 0.260 61 Y C 1.247 177.107 175.900 -0.068 0.000 1.173 61 Y CA 0.198 58.276 58.100 -0.038 0.000 1.252 61 Y CB 1.013 39.467 38.460 -0.010 0.000 1.123 61 Y HN 0.283 nan 8.280 nan 0.000 0.524 62 G N 0.446 109.261 108.800 0.025 0.000 2.148 62 G HA2 -0.284 3.461 3.960 -0.360 0.000 0.254 62 G HA3 -0.284 3.461 3.960 -0.360 0.000 0.254 62 G C -0.141 174.783 174.900 0.041 0.000 0.981 62 G CA -0.044 45.076 45.100 0.032 0.000 0.670 62 G HN 0.297 nan 8.290 nan 0.000 0.528 63 N N 0.044 118.692 118.700 -0.086 0.000 2.466 63 N HA 0.578 5.102 4.740 -0.360 0.000 0.294 63 N C 0.495 175.857 175.510 -0.246 0.000 1.129 63 N CA -0.357 52.467 53.050 -0.376 0.000 0.931 63 N CB 1.222 39.322 38.487 -0.645 0.000 1.193 63 N HN 0.296 nan 8.380 nan 0.000 0.500 64 K N 0.614 120.836 120.400 -0.297 0.000 2.972 64 K HA 0.277 4.381 4.320 -0.360 0.000 0.209 64 K C 0.735 177.322 176.600 -0.020 0.000 1.128 64 K CA -0.399 55.814 56.287 -0.124 0.000 1.024 64 K CB 0.623 33.050 32.500 -0.122 0.000 0.754 64 K HN 0.811 nan 8.250 nan 0.000 0.454 65 G N 1.222 110.079 108.800 0.095 0.000 2.591 65 G HA2 -0.392 3.352 3.960 -0.360 0.000 0.298 65 G HA3 -0.392 3.352 3.960 -0.360 0.000 0.298 65 G C 1.024 176.114 174.900 0.316 0.000 1.195 65 G CA 0.372 45.634 45.100 0.270 0.000 0.989 65 G HN 0.365 nan 8.290 nan 0.000 0.551 66 c N 1.633 120.341 118.600 0.180 0.000 2.466 66 c HA 0.121 4.476 4.570 -0.360 0.000 0.283 66 c C 2.151 176.315 174.090 0.124 0.000 1.472 66 c CA 1.017 57.442 56.329 0.160 0.000 1.765 66 c CB -1.387 41.178 42.510 0.091 0.000 1.724 66 c HN 0.557 nan 8.230 nan 0.000 0.560 67 N N 0.516 119.264 118.700 0.080 0.000 2.270 67 N HA 0.270 4.795 4.740 -0.360 0.000 0.198 67 N C 0.717 176.199 175.510 -0.047 0.000 1.117 67 N CA 0.876 53.934 53.050 0.014 0.000 0.845 67 N CB 0.595 39.071 38.487 -0.018 0.000 0.980 67 N HN 0.631 nan 8.380 nan 0.000 0.486 68 G N -1.220 107.563 108.800 -0.027 0.000 2.440 68 G HA2 0.322 4.066 3.960 -0.360 0.000 0.684 68 G HA3 0.322 4.066 3.960 -0.360 0.000 0.684 68 G C -0.535 173.805 174.900 -0.933 0.000 1.309 68 G CA -0.581 44.366 45.100 -0.255 0.000 0.931 68 G HN 0.459 nan 8.290 nan 0.000 0.612 69 G N -1.602 106.279 108.800 -1.531 0.000 2.428 69 G HA2 0.756 4.501 3.960 -0.360 0.000 0.304 69 G HA3 0.756 4.501 3.960 -0.360 0.000 0.304 69 G C -1.772 172.270 174.900 -1.429 0.000 1.303 69 G CA -0.441 43.443 45.100 -2.026 0.000 0.825 69 G HN 1.171 nan 8.290 nan 0.000 0.484 70 F N -0.200 119.371 119.950 -0.631 0.000 2.551 70 F HA 0.559 4.866 4.527 -0.367 0.000 0.316 70 F C 1.219 176.911 175.800 -0.179 0.000 1.089 70 F CA -0.866 56.965 58.000 -0.283 0.000 0.915 70 F CB 2.455 41.287 39.000 -0.279 0.000 1.186 70 F HN 0.305 nan 8.300 nan 0.000 0.456 71 M N 0.352 119.922 119.600 -0.051 0.000 2.156 71 M HA -0.096 4.168 4.480 -0.360 0.000 0.264 71 M C 2.281 178.083 176.300 -0.830 0.000 1.067 71 M CA 1.981 57.028 55.300 -0.422 0.000 1.131 71 M CB -0.842 31.537 32.600 -0.368 0.000 1.368 71 M HN 0.791 nan 8.290 nan 0.000 0.416 72 T N -2.336 111.937 114.554 -0.469 0.000 2.720 72 T HA -0.165 3.969 4.350 -0.360 0.000 0.268 72 T C 1.872 176.257 174.700 -0.525 0.000 1.037 72 T CA 1.991 63.728 62.100 -0.605 0.000 1.144 72 T CB -1.368 67.306 68.868 -0.324 0.000 0.864 72 T HN 0.544 nan 8.240 nan 0.000 0.444 73 T N -0.141 114.283 114.554 -0.217 0.000 3.023 73 T HA 0.385 4.519 4.350 -0.360 0.000 0.266 73 T C 2.285 176.964 174.700 -0.035 0.000 1.093 73 T CA 0.730 62.826 62.100 -0.007 0.000 1.129 73 T CB -0.632 68.293 68.868 0.094 0.000 0.899 73 T HN 0.511 nan 8.240 nan 0.000 0.491 74 A N 1.525 124.262 122.820 -0.139 0.000 1.877 74 A HA 0.103 4.207 4.320 -0.360 0.000 0.216 74 A C 1.949 179.493 177.584 -0.067 0.000 1.186 74 A CA 1.328 53.297 52.037 -0.112 0.000 0.620 74 A CB -1.118 17.828 19.000 -0.091 0.000 0.822 74 A HN 0.461 nan 8.150 nan 0.000 0.443 75 F N -0.095 119.795 119.950 -0.099 0.000 2.126 75 F HA -0.201 4.108 4.527 -0.362 0.000 0.299 75 F C 2.551 178.356 175.800 0.009 0.000 1.096 75 F CA 1.595 59.540 58.000 -0.091 0.000 1.255 75 F CB -1.246 37.612 39.000 -0.237 0.000 0.997 75 F HN 0.288 nan 8.300 nan 0.000 0.479 76 Q N -0.371 119.560 119.800 0.218 0.000 2.084 76 Q HA -0.248 3.876 4.340 -0.360 0.000 0.202 76 Q C 2.184 178.282 176.000 0.164 0.000 0.978 76 Q CA 1.756 57.742 55.803 0.304 0.000 0.844 76 Q CB -0.985 28.002 28.738 0.415 0.000 0.898 76 Q HN 0.533 nan 8.270 nan 0.000 0.426 77 Y N 0.051 120.177 120.300 -0.290 0.000 2.151 77 Y HA -0.234 4.100 4.550 -0.361 0.000 0.284 77 Y C 1.699 177.465 175.900 -0.223 0.000 1.166 77 Y CA 2.010 59.732 58.100 -0.630 0.000 1.163 77 Y CB -0.259 37.527 38.460 -1.124 0.000 0.974 77 Y HN 0.182 nan 8.280 nan 0.000 0.511 78 I N -0.206 120.215 120.570 -0.249 0.000 2.252 78 I HA -0.303 3.651 4.170 -0.360 0.000 0.245 78 I C 2.338 178.320 176.117 -0.225 0.000 1.102 78 I CA 1.385 62.516 61.300 -0.282 0.000 1.385 78 I CB -0.391 37.611 38.000 0.003 0.000 1.064 78 I HN 0.272 nan 8.210 nan 0.000 0.414 79 I N 0.828 121.356 120.570 -0.070 0.000 2.076 79 I HA -0.342 3.612 4.170 -0.360 0.000 0.237 79 I C 2.201 178.270 176.117 -0.079 0.000 1.059 79 I CA 1.621 62.905 61.300 -0.027 0.000 1.317 79 I CB -0.597 37.445 38.000 0.070 0.000 1.037 79 I HN 0.223 nan 8.210 nan 0.000 0.398 80 D N 0.616 120.979 120.400 -0.062 0.000 2.116 80 D HA -0.247 4.177 4.640 -0.360 0.000 0.193 80 D C 1.844 178.049 176.300 -0.158 0.000 0.998 80 D CA 1.610 55.580 54.000 -0.051 0.000 0.836 80 D CB -0.644 40.205 40.800 0.082 0.000 0.951 80 D HN 0.285 nan 8.370 nan 0.000 0.449 81 N N 0.218 118.687 118.700 -0.386 0.000 2.494 81 N HA -0.091 4.434 4.740 -0.360 0.000 0.182 81 N C -0.336 174.976 175.510 -0.329 0.000 1.076 81 N CA 0.271 53.026 53.050 -0.491 0.000 0.908 81 N CB 0.042 37.870 38.487 -1.099 0.000 0.967 81 N HN -0.005 nan 8.380 nan 0.000 0.449 82 K N -1.465 118.799 120.400 -0.226 0.000 3.071 82 K HA -0.156 3.948 4.320 -0.360 0.000 0.265 82 K C -0.140 176.418 176.600 -0.070 0.000 1.060 82 K CA 0.447 56.671 56.287 -0.105 0.000 0.767 82 K CB -1.898 30.577 32.500 -0.041 0.000 1.241 82 K HN 0.448 nan 8.250 nan 0.000 0.486 83 G N -0.162 108.545 108.800 -0.155 0.000 2.347 83 G HA2 0.436 4.180 3.960 -0.360 0.000 0.303 83 G HA3 0.436 4.180 3.960 -0.360 0.000 0.303 83 G C -1.852 173.001 174.900 -0.078 0.000 1.481 83 G CA -0.649 44.438 45.100 -0.022 0.000 0.914 83 G HN 0.154 nan 8.290 nan 0.000 0.638 84 I N 0.219 120.877 120.570 0.147 0.000 2.722 84 I HA 0.442 4.396 4.170 -0.360 0.000 0.295 84 I C -1.160 175.153 176.117 0.326 0.000 1.161 84 I CA -0.991 60.451 61.300 0.237 0.000 1.032 84 I CB 2.115 40.187 38.000 0.120 0.000 1.244 84 I HN 0.500 nan 8.210 nan 0.000 0.421 85 D N 4.139 124.778 120.400 0.399 0.000 2.358 85 D HA 0.227 4.652 4.640 -0.360 0.000 0.244 85 D C -0.021 176.392 176.300 0.188 0.000 1.163 85 D CA 0.087 54.273 54.000 0.309 0.000 0.945 85 D CB 1.442 42.484 40.800 0.403 0.000 1.152 85 D HN 0.564 nan 8.370 nan 0.000 0.451 86 S N -0.221 115.574 115.700 0.158 0.000 2.584 86 S HA -0.032 4.222 4.470 -0.360 0.000 0.270 86 S C 0.926 175.580 174.600 0.090 0.000 1.346 86 S CA -0.465 57.795 58.200 0.101 0.000 1.018 86 S CB 1.165 64.416 63.200 0.084 0.000 0.899 86 S HN 0.431 nan 8.310 nan 0.000 0.542 87 D N 1.938 122.373 120.400 0.058 0.000 2.123 87 D HA -0.106 4.319 4.640 -0.360 0.000 0.196 87 D C 2.031 178.375 176.300 0.073 0.000 0.992 87 D CA 1.774 55.810 54.000 0.059 0.000 0.833 87 D CB -0.488 40.343 40.800 0.052 0.000 0.954 87 D HN 0.715 nan 8.370 nan 0.000 0.455 88 A N -0.061 122.787 122.820 0.047 0.000 1.902 88 A HA -0.141 3.963 4.320 -0.360 0.000 0.217 88 A C 2.318 179.886 177.584 -0.028 0.000 1.181 88 A CA 2.282 54.329 52.037 0.016 0.000 0.623 88 A CB -0.887 18.116 19.000 0.006 0.000 0.818 88 A HN 0.382 nan 8.150 nan 0.000 0.443 89 S N -2.956 112.716 115.700 -0.046 0.000 2.461 89 S HA 0.002 4.256 4.470 -0.360 0.000 0.228 89 S C 0.559 175.120 174.600 -0.065 0.000 1.005 89 S CA 0.650 58.731 58.200 -0.198 0.000 0.942 89 S CB -0.279 62.769 63.200 -0.252 0.000 0.776 89 S HN 0.592 nan 8.310 nan 0.000 0.514 90 Y N 2.674 122.938 120.300 -0.060 0.000 2.544 90 Y HA 0.412 4.747 4.550 -0.358 0.000 0.347 90 Y C -2.961 172.949 175.900 0.016 0.000 1.089 90 Y CA -2.834 55.259 58.100 -0.011 0.000 1.230 90 Y CB 1.339 39.824 38.460 0.041 0.000 1.101 90 Y HN 0.184 nan 8.280 nan 0.000 0.641 91 P HA 0.001 nan 4.420 nan 0.000 0.274 91 P C -1.248 176.176 177.300 0.206 0.000 1.246 91 P CA 0.031 63.240 63.100 0.182 0.000 0.795 91 P CB 1.245 33.013 31.700 0.114 0.000 1.006 92 Y N 1.760 122.099 120.300 0.065 0.000 2.336 92 Y HA 0.191 4.525 4.550 -0.359 0.000 0.335 92 Y C 1.050 176.999 175.900 0.082 0.000 1.046 92 Y CA 0.264 58.399 58.100 0.058 0.000 1.198 92 Y CB 0.778 39.310 38.460 0.122 0.000 1.182 92 Y HN 0.174 nan 8.280 nan 0.000 0.502 93 K N 4.687 124.765 120.400 -0.537 0.000 2.438 93 K HA 0.333 4.437 4.320 -0.360 0.000 0.206 93 K C 0.397 176.655 176.600 -0.570 0.000 1.081 93 K CA 0.413 56.461 56.287 -0.398 0.000 1.053 93 K CB 0.412 32.813 32.500 -0.165 0.000 0.908 93 K HN 0.800 nan 8.250 nan 0.000 0.556 94 A N 2.413 124.498 122.820 -1.225 0.000 2.791 94 A HA -0.207 3.897 4.320 -0.360 0.000 0.292 94 A C 0.278 177.722 177.584 -0.234 0.000 1.487 94 A CA 1.685 53.332 52.037 -0.651 0.000 0.760 94 A CB -2.155 16.695 19.000 -0.250 0.000 1.031 94 A HN 0.574 nan 8.150 nan 0.000 0.503 95 M N -2.754 116.726 119.600 -0.200 0.000 2.833 95 M HA 0.574 4.839 4.480 -0.360 0.000 0.270 95 M C -1.960 174.318 176.300 -0.037 0.000 1.209 95 M CA -0.869 54.386 55.300 -0.074 0.000 0.826 95 M CB 1.010 33.571 32.600 -0.066 0.000 1.657 95 M HN 0.089 nan 8.290 nan 0.000 0.492 96 D N 2.788 123.187 120.400 -0.001 0.000 2.317 96 D HA 0.351 4.775 4.640 -0.360 0.000 0.252 96 D C -0.803 175.509 176.300 0.020 0.000 1.174 96 D CA 0.234 54.245 54.000 0.019 0.000 0.866 96 D CB 1.317 42.133 40.800 0.027 0.000 1.127 96 D HN 0.494 nan 8.370 nan 0.000 0.467 97 Q N 0.871 120.693 119.800 0.038 0.000 2.416 97 Q HA 0.307 4.431 4.340 -0.360 0.000 0.279 97 Q C -0.222 175.820 176.000 0.070 0.000 1.101 97 Q CA -1.013 54.822 55.803 0.054 0.000 0.830 97 Q CB 2.457 31.244 28.738 0.080 0.000 1.402 97 Q HN 0.223 nan 8.270 nan 0.000 0.445 98 K N 0.458 120.896 120.400 0.064 0.000 2.485 98 K HA -0.007 4.097 4.320 -0.360 0.000 0.277 98 K C -0.424 176.245 176.600 0.115 0.000 0.990 98 K CA -0.206 56.124 56.287 0.072 0.000 0.994 98 K CB 0.471 33.001 32.500 0.050 0.000 0.906 98 K HN 0.649 nan 8.250 nan 0.000 0.488 99 c N 4.422 123.099 118.600 0.127 0.000 2.590 99 c HA 0.038 4.392 4.570 -0.360 0.000 0.411 99 c C 0.324 174.526 174.090 0.186 0.000 1.420 99 c CA 0.173 56.620 56.329 0.195 0.000 1.643 99 c CB -0.852 41.767 42.510 0.182 0.000 2.528 99 c HN 0.898 nan 8.230 nan 0.000 0.606 100 Q N 3.584 123.524 119.800 0.232 0.000 2.106 100 Q HA 0.134 4.258 4.340 -0.360 0.000 0.273 100 Q C -0.798 175.192 176.000 -0.017 0.000 0.853 100 Q CA -0.325 55.460 55.803 -0.030 0.000 1.118 100 Q CB 0.433 28.978 28.738 -0.322 0.000 1.240 100 Q HN 0.877 nan 8.270 nan 0.000 0.445 101 Y N 1.920 122.357 120.300 0.228 0.000 2.717 101 Y HA 0.046 4.381 4.550 -0.359 0.000 0.330 101 Y C -0.385 175.604 175.900 0.147 0.000 1.217 101 Y CA 0.368 58.644 58.100 0.292 0.000 1.506 101 Y CB 0.520 39.169 38.460 0.314 0.000 1.268 101 Y HN 0.015 nan 8.280 nan 0.000 0.561 102 D N 3.652 123.634 120.400 -0.697 0.000 2.620 102 D HA 0.143 4.568 4.640 -0.360 0.000 0.252 102 D C 0.585 176.369 176.300 -0.860 0.000 1.207 102 D CA 0.064 53.709 54.000 -0.592 0.000 0.884 102 D CB 1.594 42.285 40.800 -0.181 0.000 1.262 102 D HN 0.657 nan 8.370 nan 0.000 0.552 103 S N 3.664 118.945 115.700 -0.698 0.000 2.400 103 S HA -0.236 4.018 4.470 -0.360 0.000 0.232 103 S C 1.736 176.183 174.600 -0.256 0.000 1.025 103 S CA 0.900 58.904 58.200 -0.327 0.000 0.993 103 S CB -0.103 63.065 63.200 -0.053 0.000 0.808 103 S HN 0.578 nan 8.310 nan 0.000 0.478 104 K N 0.290 120.469 120.400 -0.368 0.000 2.160 104 K HA -0.153 3.951 4.320 -0.360 0.000 0.206 104 K C 0.557 176.818 176.600 -0.565 0.000 1.047 104 K CA 1.475 57.456 56.287 -0.511 0.000 0.930 104 K CB -0.205 31.829 32.500 -0.776 0.000 0.720 104 K HN 0.580 nan 8.250 nan 0.000 0.450 105 Y N 0.397 120.632 120.300 -0.108 0.000 2.607 105 Y HA 0.220 4.555 4.550 -0.360 0.000 0.266 105 Y C 0.159 176.061 175.900 0.002 0.000 1.178 105 Y CA -0.564 57.509 58.100 -0.046 0.000 1.226 105 Y CB 0.013 38.450 38.460 -0.039 0.000 1.144 105 Y HN -0.087 nan 8.280 nan 0.000 0.528 106 R N 1.350 121.901 120.500 0.085 0.000 2.504 106 R HA 0.132 4.256 4.340 -0.360 0.000 0.291 106 R C 0.724 177.104 176.300 0.133 0.000 0.974 106 R CA 0.831 57.024 56.100 0.156 0.000 1.077 106 R CB 0.492 30.879 30.300 0.144 0.000 0.926 106 R HN 0.368 nan 8.270 nan 0.000 0.407 107 A N 3.418 126.322 122.820 0.140 0.000 2.358 107 A HA 0.427 4.532 4.320 -0.360 0.000 0.223 107 A C -0.098 177.532 177.584 0.078 0.000 1.218 107 A CA 0.605 52.703 52.037 0.101 0.000 0.942 107 A CB 0.632 19.692 19.000 0.099 0.000 1.005 107 A HN 0.776 nan 8.150 nan 0.000 0.514 108 A N -1.064 121.807 122.820 0.084 0.000 2.610 108 A HA 0.717 4.821 4.320 -0.360 0.000 0.291 108 A C -0.281 177.334 177.584 0.053 0.000 1.086 108 A CA 0.198 52.269 52.037 0.056 0.000 0.677 108 A CB 0.416 19.442 19.000 0.044 0.000 1.278 108 A HN 0.792 nan 8.150 nan 0.000 0.414 109 T N -2.730 111.841 114.554 0.027 0.000 2.888 109 T HA 0.712 4.847 4.350 -0.360 0.000 0.288 109 T C -0.666 174.032 174.700 -0.003 0.000 1.063 109 T CA -0.539 61.567 62.100 0.010 0.000 1.010 109 T CB 1.236 70.107 68.868 0.006 0.000 1.214 109 T HN 2.013 nan 8.240 nan 0.000 0.533 110 C N 1.489 120.782 119.300 -0.011 0.000 2.551 110 C HA 0.736 4.980 4.460 -0.360 0.000 0.332 110 C C 1.449 176.434 174.990 -0.008 0.000 1.139 110 C CA 0.255 59.266 59.018 -0.013 0.000 1.328 110 C CB 0.682 28.429 27.740 0.012 0.000 1.903 110 C HN 1.155 nan 8.230 nan 0.000 0.459 111 S N 3.664 119.354 115.700 -0.017 0.000 2.475 111 S HA 0.260 4.514 4.470 -0.360 0.000 0.224 111 S C 0.299 174.883 174.600 -0.025 0.000 1.042 111 S CA 0.128 58.317 58.200 -0.019 0.000 0.935 111 S CB -0.025 63.161 63.200 -0.023 0.000 0.801 111 S HN 0.943 nan 8.310 nan 0.000 0.509 112 K N -0.562 119.815 120.400 -0.038 0.000 2.548 112 K HA 0.547 4.652 4.320 -0.360 0.000 0.282 112 K C -1.772 174.791 176.600 -0.061 0.000 1.006 112 K CA -1.131 55.104 56.287 -0.086 0.000 0.892 112 K CB 1.015 33.437 32.500 -0.130 0.000 1.499 112 K HN 0.324 nan 8.250 nan 0.000 0.433 113 Y N -2.147 118.058 120.300 -0.160 0.000 2.581 113 Y HA 0.668 5.000 4.550 -0.363 0.000 0.345 113 Y C -1.352 174.376 175.900 -0.287 0.000 1.036 113 Y CA -0.964 56.969 58.100 -0.279 0.000 1.042 113 Y CB 2.272 40.635 38.460 -0.161 0.000 1.289 113 Y HN 0.527 nan 8.280 nan 0.000 0.471 114 T N 2.053 116.398 114.554 -0.348 0.000 2.812 114 T HA 0.333 4.467 4.350 -0.360 0.000 0.282 114 T C -1.063 173.565 174.700 -0.120 0.000 0.990 114 T CA -0.856 61.019 62.100 -0.376 0.000 0.960 114 T CB 1.181 69.606 68.868 -0.739 0.000 0.948 114 T HN 0.633 nan 8.240 nan 0.000 0.438 115 E N 2.416 122.640 120.200 0.041 0.000 2.200 115 E HA 0.395 4.529 4.350 -0.360 0.000 0.283 115 E C -0.667 176.000 176.600 0.112 0.000 1.015 115 E CA -0.801 55.681 56.400 0.138 0.000 0.819 115 E CB 1.077 30.891 29.700 0.190 0.000 1.081 115 E HN 0.251 nan 8.360 nan 0.000 0.397 116 L N 4.547 125.851 121.223 0.134 0.000 2.421 116 L HA 0.312 4.437 4.340 -0.360 0.000 0.263 116 L C -1.978 174.944 176.870 0.086 0.000 1.122 116 L CA -1.883 53.025 54.840 0.113 0.000 0.804 116 L CB -0.053 42.072 42.059 0.111 0.000 1.150 116 L HN 0.416 nan 8.230 nan 0.000 0.457 117 P HA -0.004 nan 4.420 nan 0.000 0.276 117 P C -0.862 176.462 177.300 0.040 0.000 1.230 117 P CA -0.356 62.787 63.100 0.073 0.000 0.776 117 P CB 0.184 31.925 31.700 0.068 0.000 0.888 118 Y N 2.705 122.951 120.300 -0.090 0.000 2.865 118 Y HA 0.113 4.654 4.550 -0.014 0.000 0.338 118 Y C 1.732 177.556 175.900 -0.125 0.000 1.269 118 Y CA 2.124 60.108 58.100 -0.193 0.000 1.585 118 Y CB -0.473 37.862 38.460 -0.208 0.000 1.224 118 Y HN 0.877 nan 8.280 nan 0.000 0.554 119 G N 4.658 113.117 108.800 -0.569 0.000 2.184 119 G HA2 -0.284 3.460 3.960 -0.360 0.000 0.264 119 G HA3 -0.284 3.460 3.960 -0.360 0.000 0.264 119 G C 0.210 175.038 174.900 -0.119 0.000 0.975 119 G CA -0.009 44.858 45.100 -0.389 0.000 0.642 119 G HN 0.558 nan 8.290 nan 0.000 0.536 120 R N 0.919 121.376 120.500 -0.072 0.000 2.419 120 R HA 0.296 4.421 4.340 -0.360 0.000 0.305 120 R C 1.230 177.549 176.300 0.030 0.000 1.242 120 R CA -0.125 55.978 56.100 0.005 0.000 1.105 120 R CB 0.253 30.568 30.300 0.026 0.000 1.116 120 R HN 0.610 nan 8.270 nan 0.000 0.523 121 E N 1.160 121.412 120.200 0.087 0.000 2.150 121 E HA -0.189 3.945 4.350 -0.360 0.000 0.193 121 E C 1.090 177.836 176.600 0.244 0.000 0.985 121 E CA 1.320 57.865 56.400 0.242 0.000 0.814 121 E CB 0.297 30.215 29.700 0.363 0.000 0.752 121 E HN 0.557 nan 8.360 nan 0.000 0.466 122 D N 0.797 121.267 120.400 0.116 0.000 2.117 122 D HA -0.137 4.287 4.640 -0.360 0.000 0.197 122 D C 2.021 178.366 176.300 0.074 0.000 0.987 122 D CA 0.912 54.950 54.000 0.064 0.000 0.829 122 D CB -0.489 40.330 40.800 0.031 0.000 0.961 122 D HN 0.079 nan 8.370 nan 0.000 0.460 123 V N 0.747 120.706 119.914 0.075 0.000 2.358 123 V HA -0.180 3.725 4.120 -0.360 0.000 0.246 123 V C 2.655 178.807 176.094 0.097 0.000 1.047 123 V CA 1.104 63.450 62.300 0.077 0.000 1.035 123 V CB -0.638 31.225 31.823 0.067 0.000 0.658 123 V HN 0.134 nan 8.190 nan 0.000 0.452 124 L N 0.639 121.915 121.223 0.089 0.000 2.042 124 L HA -0.207 3.917 4.340 -0.360 0.000 0.210 124 L C 2.419 179.416 176.870 0.211 0.000 1.076 124 L CA 2.196 57.072 54.840 0.059 0.000 0.749 124 L CB -0.858 41.094 42.059 -0.178 0.000 0.893 124 L HN 0.278 nan 8.230 nan 0.000 0.432 125 K N -0.585 120.012 120.400 0.327 0.000 2.032 125 K HA -0.274 3.830 4.320 -0.360 0.000 0.209 125 K C 2.158 178.864 176.600 0.176 0.000 1.048 125 K CA 1.959 58.358 56.287 0.187 0.000 0.927 125 K CB -0.226 32.162 32.500 -0.187 0.000 0.712 125 K HN 0.575 nan 8.250 nan 0.000 0.441 126 E N -0.063 120.210 120.200 0.121 0.000 2.031 126 E HA -0.212 3.922 4.350 -0.360 0.000 0.193 126 E C 1.851 178.530 176.600 0.131 0.000 0.994 126 E CA 1.137 57.607 56.400 0.116 0.000 0.800 126 E CB -0.202 29.546 29.700 0.080 0.000 0.752 126 E HN 0.402 nan 8.360 nan 0.000 0.447 127 A N 0.755 123.637 122.820 0.102 0.000 1.892 127 A HA -0.212 3.893 4.320 -0.360 0.000 0.218 127 A C 2.464 180.070 177.584 0.037 0.000 1.188 127 A CA 1.969 54.009 52.037 0.005 0.000 0.631 127 A CB -1.005 18.003 19.000 0.014 0.000 0.822 127 A HN 0.259 nan 8.150 nan 0.000 0.447 128 V N -0.347 119.696 119.914 0.214 0.000 2.295 128 V HA -0.257 3.647 4.120 -0.360 0.000 0.246 128 V C 3.043 179.447 176.094 0.517 0.000 1.049 128 V CA 2.100 64.638 62.300 0.396 0.000 1.024 128 V CB -1.254 30.921 31.823 0.587 0.000 0.648 128 V HN 0.653 nan 8.190 nan 0.000 0.447 129 A N 0.039 123.119 122.820 0.434 0.000 1.930 129 A HA -0.158 3.946 4.320 -0.360 0.000 0.217 129 A C 1.971 179.726 177.584 0.285 0.000 1.175 129 A CA 2.002 54.224 52.037 0.308 0.000 0.627 129 A CB -0.377 18.797 19.000 0.291 0.000 0.815 129 A HN 0.603 nan 8.150 nan 0.000 0.443 130 N N -1.560 117.272 118.700 0.220 0.000 2.332 130 N HA 0.074 4.598 4.740 -0.360 0.000 0.190 130 N C 1.217 176.772 175.510 0.075 0.000 1.117 130 N CA 0.505 53.643 53.050 0.146 0.000 0.883 130 N CB 0.316 38.855 38.487 0.087 0.000 1.089 130 N HN 0.293 nan 8.380 nan 0.000 0.480 131 K N -0.049 120.325 120.400 -0.043 0.000 2.306 131 K HA 0.377 4.481 4.320 -0.360 0.000 0.200 131 K C 1.027 177.410 176.600 -0.362 0.000 1.083 131 K CA 0.544 56.658 56.287 -0.288 0.000 0.959 131 K CB 0.947 32.965 32.500 -0.803 0.000 0.994 131 K HN 0.176 nan 8.250 nan 0.000 0.492 132 G N 1.335 109.934 108.800 -0.336 0.000 2.347 132 G HA2 -0.041 3.703 3.960 -0.360 0.000 0.341 132 G HA3 -0.041 3.703 3.960 -0.360 0.000 0.341 132 G C -3.104 171.507 174.900 -0.481 0.000 1.287 132 G CA -1.210 43.398 45.100 -0.820 0.000 0.984 132 G HN -0.219 nan 8.290 nan 0.000 0.526 133 P HA 0.352 nan 4.420 nan 0.000 0.265 133 P C -0.177 177.102 177.300 -0.035 0.000 1.187 133 P CA -0.072 62.949 63.100 -0.132 0.000 0.766 133 P CB 0.868 32.508 31.700 -0.100 0.000 0.820 134 V N 3.163 123.113 119.914 0.061 0.000 2.487 134 V HA 0.213 4.117 4.120 -0.360 0.000 0.298 134 V C 0.222 176.383 176.094 0.113 0.000 1.028 134 V CA -0.461 61.907 62.300 0.115 0.000 0.860 134 V CB 1.833 33.715 31.823 0.099 0.000 0.991 134 V HN 0.425 nan 8.190 nan 0.000 0.427 135 S N 3.763 119.569 115.700 0.177 0.000 2.531 135 S HA 0.508 4.763 4.470 -0.360 0.000 0.279 135 S C -0.091 174.564 174.600 0.091 0.000 1.305 135 S CA -0.353 57.932 58.200 0.143 0.000 1.058 135 S CB 0.923 64.263 63.200 0.233 0.000 0.899 135 S HN 0.889 nan 8.310 nan 0.000 0.493 136 V N 0.822 120.751 119.914 0.024 0.000 3.078 136 V HA 1.009 4.913 4.120 -0.360 0.000 0.311 136 V C 0.125 176.212 176.094 -0.011 0.000 1.138 136 V CA -1.050 61.253 62.300 0.005 0.000 1.007 136 V CB 1.615 33.395 31.823 -0.071 0.000 1.045 136 V HN 0.790 nan 8.190 nan 0.000 0.432 137 G N 0.728 109.549 108.800 0.035 0.000 2.367 137 G HA2 0.711 4.455 3.960 -0.360 0.000 0.314 137 G HA3 0.711 4.455 3.960 -0.360 0.000 0.314 137 G C -0.522 174.384 174.900 0.010 0.000 1.130 137 G CA -0.174 44.941 45.100 0.025 0.000 0.864 137 G HN 1.889 nan 8.290 nan 0.000 0.486 138 V N -0.644 119.257 119.914 -0.022 0.000 3.040 138 V HA 0.642 4.546 4.120 -0.360 0.000 0.312 138 V C -0.904 175.162 176.094 -0.048 0.000 1.115 138 V CA -1.337 60.945 62.300 -0.030 0.000 0.998 138 V CB 2.207 34.011 31.823 -0.032 0.000 1.042 138 V HN 0.561 nan 8.190 nan 0.000 0.433 139 D N 2.602 122.980 120.400 -0.037 0.000 2.359 139 D HA 0.551 4.975 4.640 -0.360 0.000 0.250 139 D C 0.650 176.895 176.300 -0.092 0.000 1.264 139 D CA 0.487 54.477 54.000 -0.017 0.000 0.911 139 D CB 1.273 42.104 40.800 0.052 0.000 1.056 139 D HN 0.969 nan 8.370 nan 0.000 0.499 140 A N 4.594 127.249 122.820 -0.274 0.000 2.430 140 A HA 0.108 4.212 4.320 -0.360 0.000 0.243 140 A C 1.419 178.889 177.584 -0.191 0.000 1.254 140 A CA -0.381 51.249 52.037 -0.678 0.000 0.914 140 A CB -0.055 18.122 19.000 -1.370 0.000 0.998 140 A HN 0.478 nan 8.150 nan 0.000 0.515 141 R N 1.699 122.150 120.500 -0.082 0.000 4.792 141 R HA 0.146 4.271 4.340 -0.360 0.000 0.205 141 R C -0.993 174.971 176.300 -0.560 0.000 1.875 141 R CA 0.125 56.084 56.100 -0.235 0.000 1.588 141 R CB -0.565 29.584 30.300 -0.253 0.000 1.401 141 R HN 0.500 nan 8.270 nan 0.000 0.834 142 H N -0.535 118.617 119.070 0.137 0.000 2.954 142 H HA 0.146 4.484 4.556 -0.362 0.000 0.361 142 H C -2.136 173.369 175.328 0.295 0.000 1.122 142 H CA -1.931 54.236 56.048 0.199 0.000 1.217 142 H CB 2.170 32.075 29.762 0.237 0.000 1.776 142 H HN 0.054 nan 8.280 nan 0.000 0.533 143 P HA -0.219 nan 4.420 nan 0.000 0.216 143 P C 1.612 179.193 177.300 0.469 0.000 1.150 143 P CA 2.097 65.408 63.100 0.351 0.000 0.843 143 P CB 0.245 32.090 31.700 0.241 0.000 0.787 144 S N -1.718 114.265 115.700 0.472 0.000 2.400 144 S HA -0.215 4.039 4.470 -0.360 0.000 0.232 144 S C 1.911 176.893 174.600 0.635 0.000 1.025 144 S CA 0.929 59.447 58.200 0.530 0.000 0.993 144 S CB -1.729 61.783 63.200 0.520 0.000 0.808 144 S HN 0.080 nan 8.310 nan 0.000 0.478 145 F N 1.535 121.766 119.950 0.468 0.000 2.128 145 F HA 0.072 4.385 4.527 -0.357 0.000 0.295 145 F C 1.998 178.088 175.800 0.483 0.000 1.100 145 F CA 1.305 59.422 58.000 0.196 0.000 1.260 145 F CB -0.503 38.590 39.000 0.156 0.000 1.009 145 F HN 0.253 nan 8.300 nan 0.000 0.476 146 F N 0.797 121.134 119.950 0.645 0.000 2.171 146 F HA -0.143 4.168 4.527 -0.361 0.000 0.300 146 F C 1.382 177.438 175.800 0.427 0.000 1.090 146 F CA 1.668 60.023 58.000 0.591 0.000 1.293 146 F CB -0.423 38.765 39.000 0.314 0.000 1.013 146 F HN -0.070 nan 8.300 nan 0.000 0.486 147 L N -0.469 120.892 121.223 0.230 0.000 2.628 147 L HA 0.041 4.165 4.340 -0.360 0.000 0.229 147 L C -0.102 176.740 176.870 -0.048 0.000 1.137 147 L CA -0.457 54.390 54.840 0.012 0.000 0.909 147 L CB -0.910 41.241 42.059 0.152 0.000 1.137 147 L HN 0.070 nan 8.230 nan 0.000 0.470 148 Y N 1.433 121.612 120.300 -0.201 0.000 2.717 148 Y HA -0.140 4.197 4.550 -0.356 0.000 0.330 148 Y C 1.358 176.981 175.900 -0.461 0.000 1.217 148 Y CA 0.693 58.593 58.100 -0.333 0.000 1.506 148 Y CB 0.384 38.498 38.460 -0.576 0.000 1.268 148 Y HN 0.018 nan 8.280 nan 0.000 0.561 149 R N 2.250 122.107 120.500 -1.072 0.000 2.197 149 R HA 0.263 4.387 4.340 -0.360 0.000 0.188 149 R C -0.520 175.147 176.300 -1.055 0.000 1.015 149 R CA 0.807 56.397 56.100 -0.850 0.000 1.132 149 R CB 0.264 30.296 30.300 -0.446 0.000 1.134 149 R HN 0.768 nan 8.270 nan 0.000 0.560 150 S N -1.686 113.354 115.700 -1.100 0.000 2.615 150 S HA 0.638 4.892 4.470 -0.360 0.000 0.268 150 S C -0.308 174.132 174.600 -0.267 0.000 1.146 150 S CA -0.386 57.456 58.200 -0.596 0.000 0.818 150 S CB 1.366 64.389 63.200 -0.295 0.000 1.111 150 S HN 0.684 nan 8.310 nan 0.000 0.465 151 G N -0.464 108.322 108.800 -0.022 0.000 2.698 151 G HA2 0.063 3.807 3.960 -0.360 0.000 0.225 151 G HA3 0.063 3.807 3.960 -0.360 0.000 0.225 151 G C -0.828 174.193 174.900 0.202 0.000 1.345 151 G CA -0.494 44.645 45.100 0.064 0.000 0.871 151 G HN 1.769 nan 8.290 nan 0.000 0.540 152 V N 0.944 120.954 119.914 0.160 0.000 2.432 152 V HA 0.420 4.325 4.120 -0.360 0.000 0.271 152 V C 0.320 176.595 176.094 0.302 0.000 1.046 152 V CA -0.143 62.281 62.300 0.206 0.000 0.945 152 V CB 0.937 32.868 31.823 0.180 0.000 0.992 152 V HN 0.846 nan 8.190 nan 0.000 0.471 153 Y N 6.469 126.894 120.300 0.209 0.000 2.359 153 Y HA 0.476 4.808 4.550 -0.363 0.000 0.334 153 Y C -0.826 175.259 175.900 0.307 0.000 1.058 153 Y CA -0.574 57.663 58.100 0.228 0.000 1.244 153 Y CB 0.580 39.049 38.460 0.015 0.000 1.187 153 Y HN 0.631 nan 8.280 nan 0.000 0.510 154 Y N 5.500 125.579 120.300 -0.370 0.000 2.386 154 Y HA 0.425 4.757 4.550 -0.362 0.000 0.334 154 Y C -1.604 174.059 175.900 -0.395 0.000 1.002 154 Y CA -1.003 56.884 58.100 -0.354 0.000 1.068 154 Y CB 1.334 39.626 38.460 -0.281 0.000 1.203 154 Y HN 0.658 nan 8.280 nan 0.000 0.443 155 E N 8.355 128.092 120.200 -0.771 0.000 2.235 155 E HA 0.483 4.617 4.350 -0.360 0.000 0.252 155 E C -2.579 173.714 176.600 -0.510 0.000 0.886 155 E CA -2.890 53.193 56.400 -0.529 0.000 0.767 155 E CB 1.734 31.198 29.700 -0.394 0.000 1.205 155 E HN 0.356 nan 8.360 nan 0.000 0.421 156 P HA -0.054 nan 4.420 nan 0.000 0.220 156 P C 0.583 177.824 177.300 -0.098 0.000 1.148 156 P CA 0.801 63.830 63.100 -0.118 0.000 0.803 156 P CB 0.403 32.156 31.700 0.087 0.000 0.782 157 S N -1.739 113.869 115.700 -0.153 0.000 2.607 157 S HA -0.016 4.238 4.470 -0.360 0.000 0.224 157 S C 0.995 175.423 174.600 -0.287 0.000 0.969 157 S CA -0.015 58.102 58.200 -0.139 0.000 0.927 157 S CB -1.036 62.144 63.200 -0.033 0.000 0.772 157 S HN 0.206 nan 8.310 nan 0.000 0.533 158 c N 3.369 121.714 118.600 -0.425 0.000 2.665 158 c HA 0.334 4.688 4.570 -0.360 0.000 0.416 158 c C 1.464 175.484 174.090 -0.117 0.000 1.305 158 c CA -0.096 56.015 56.329 -0.365 0.000 1.903 158 c CB -0.243 41.960 42.510 -0.511 0.000 2.704 158 c HN 0.629 nan 8.230 nan 0.000 0.629 159 T N 1.062 115.603 114.554 -0.020 0.000 2.905 159 T HA 0.377 4.511 4.350 -0.360 0.000 0.283 159 T C 0.133 174.850 174.700 0.028 0.000 1.031 159 T CA -0.631 61.490 62.100 0.034 0.000 1.002 159 T CB 1.200 70.116 68.868 0.080 0.000 1.200 159 T HN 0.669 nan 8.240 nan 0.000 0.560 160 Q N -0.125 119.716 119.800 0.068 0.000 2.365 160 Q HA 0.180 4.304 4.340 -0.360 0.000 0.203 160 Q C -0.365 175.718 176.000 0.138 0.000 0.929 160 Q CA 0.015 55.862 55.803 0.074 0.000 0.948 160 Q CB -0.271 28.528 28.738 0.102 0.000 1.043 160 Q HN 0.561 nan 8.270 nan 0.000 0.505 161 N N 1.068 119.851 118.700 0.139 0.000 2.406 161 N HA 0.148 4.672 4.740 -0.360 0.000 0.251 161 N C -0.546 175.040 175.510 0.128 0.000 1.069 161 N CA -0.370 52.779 53.050 0.166 0.000 0.947 161 N CB 1.347 39.909 38.487 0.125 0.000 1.111 161 N HN 0.005 nan 8.380 nan 0.000 0.497 162 V N 0.828 120.841 119.914 0.164 0.000 2.834 162 V HA 0.464 4.368 4.120 -0.360 0.000 0.301 162 V C 0.462 176.582 176.094 0.043 0.000 1.066 162 V CA -0.387 61.974 62.300 0.101 0.000 1.052 162 V CB 1.562 33.476 31.823 0.152 0.000 1.021 162 V HN 0.904 nan 8.190 nan 0.000 0.480 163 N N -0.518 118.190 118.700 0.013 0.000 1.986 163 N HA 0.194 4.718 4.740 -0.360 0.000 0.227 163 N C -0.394 175.139 175.510 0.038 0.000 1.387 163 N CA -0.143 52.904 53.050 -0.005 0.000 0.810 163 N CB -0.131 38.347 38.487 -0.015 0.000 1.140 163 N HN 0.945 nan 8.380 nan 0.000 0.504 164 H N -0.092 118.911 119.070 -0.111 0.000 2.877 164 H HA 0.671 5.010 4.556 -0.362 0.000 0.347 164 H C -0.672 174.587 175.328 -0.115 0.000 1.042 164 H CA -0.715 55.257 56.048 -0.127 0.000 1.276 164 H CB 1.505 31.119 29.762 -0.246 0.000 1.681 164 H HN 0.228 nan 8.280 nan 0.000 0.521 165 G N 3.789 112.316 108.800 -0.455 0.000 2.333 165 G HA2 0.524 4.269 3.960 -0.360 0.000 0.290 165 G HA3 0.524 4.269 3.960 -0.360 0.000 0.290 165 G C -0.527 174.085 174.900 -0.480 0.000 1.150 165 G CA 0.178 45.083 45.100 -0.325 0.000 0.895 165 G HN 0.698 nan 8.290 nan 0.000 0.444 166 V N 0.604 120.343 119.914 -0.291 0.000 3.105 166 V HA 0.860 4.764 4.120 -0.360 0.000 0.311 166 V C -1.081 174.956 176.094 -0.095 0.000 1.287 166 V CA -1.400 60.759 62.300 -0.235 0.000 1.066 166 V CB 1.772 33.479 31.823 -0.194 0.000 1.105 166 V HN 0.695 nan 8.190 nan 0.000 0.462 167 L N 0.786 121.982 121.223 -0.044 0.000 2.406 167 L HA 0.751 4.876 4.340 -0.360 0.000 0.272 167 L C -0.741 176.184 176.870 0.092 0.000 0.980 167 L CA -0.334 54.524 54.840 0.029 0.000 0.831 167 L CB 1.796 43.877 42.059 0.038 0.000 1.253 167 L HN 0.631 nan 8.230 nan 0.000 0.406 168 V N 6.129 126.103 119.914 0.100 0.000 2.427 168 V HA 0.159 4.063 4.120 -0.360 0.000 0.268 168 V C 0.924 177.174 176.094 0.259 0.000 1.046 168 V CA 0.219 62.628 62.300 0.183 0.000 0.970 168 V CB 1.164 33.047 31.823 0.099 0.000 1.001 168 V HN 0.692 nan 8.190 nan 0.000 0.476 169 V N 2.124 122.238 119.914 0.334 0.000 3.483 169 V HA 0.815 4.719 4.120 -0.360 0.000 0.301 169 V C 0.648 177.006 176.094 0.441 0.000 1.389 169 V CA 0.626 63.159 62.300 0.387 0.000 1.101 169 V CB -0.176 31.865 31.823 0.362 0.000 0.971 169 V HN 0.969 nan 8.190 nan 0.000 0.434 170 G N -0.013 109.026 108.800 0.398 0.000 2.320 170 G HA2 0.535 4.279 3.960 -0.360 0.000 0.296 170 G HA3 0.535 4.279 3.960 -0.360 0.000 0.296 170 G C -1.659 173.461 174.900 0.367 0.000 1.306 170 G CA -0.164 45.068 45.100 0.220 0.000 0.836 170 G HN 0.996 nan 8.290 nan 0.000 0.517 171 Y N -2.250 118.117 120.300 0.111 0.000 2.624 171 Y HA 0.881 5.217 4.550 -0.357 0.000 0.334 171 Y C 0.279 175.938 175.900 -0.401 0.000 1.155 171 Y CA -0.487 57.528 58.100 -0.142 0.000 1.046 171 Y CB 1.384 39.664 38.460 -0.301 0.000 1.316 171 Y HN 1.752 nan 8.280 nan 0.000 0.457 172 G N 0.733 109.111 108.800 -0.704 0.000 2.510 172 G HA2 0.477 4.221 3.960 -0.360 0.000 0.277 172 G HA3 0.477 4.221 3.960 -0.360 0.000 0.277 172 G C -2.307 172.007 174.900 -0.976 0.000 1.223 172 G CA -0.326 44.330 45.100 -0.741 0.000 0.887 172 G HN 1.151 nan 8.290 nan 0.000 0.485 173 D N -1.970 118.089 120.400 -0.569 0.000 2.661 173 D HA 0.529 4.953 4.640 -0.360 0.000 0.228 173 D C -1.379 175.031 176.300 0.184 0.000 1.210 173 D CA -0.687 53.196 54.000 -0.195 0.000 0.826 173 D CB 2.312 43.034 40.800 -0.129 0.000 1.542 173 D HN 0.560 nan 8.370 nan 0.000 0.447 174 L N 2.355 123.744 121.223 0.276 0.000 2.313 174 L HA 0.466 4.591 4.340 -0.360 0.000 0.273 174 L C -0.491 176.433 176.870 0.091 0.000 1.028 174 L CA -0.298 54.664 54.840 0.204 0.000 0.871 174 L CB -0.070 42.097 42.059 0.181 0.000 1.242 174 L HN 0.563 nan 8.230 nan 0.000 0.434 175 N N 4.384 123.116 118.700 0.055 0.000 2.714 175 N HA -0.232 4.292 4.740 -0.360 0.000 0.252 175 N C 1.039 176.555 175.510 0.011 0.000 1.014 175 N CA 1.234 54.297 53.050 0.022 0.000 0.735 175 N CB -1.131 37.366 38.487 0.016 0.000 0.924 175 N HN 1.138 nan 8.380 nan 0.000 0.540 176 G N -1.024 107.778 108.800 0.003 0.000 2.258 176 G HA2 -0.351 3.394 3.960 -0.360 0.000 0.233 176 G HA3 -0.351 3.394 3.960 -0.360 0.000 0.233 176 G C 0.074 174.962 174.900 -0.020 0.000 1.006 176 G CA 0.461 45.550 45.100 -0.018 0.000 0.620 176 G HN 0.504 nan 8.290 nan 0.000 0.511 177 K N 2.050 122.459 120.400 0.013 0.000 2.292 177 K HA 0.319 4.423 4.320 -0.360 0.000 0.290 177 K C 0.300 176.928 176.600 0.047 0.000 1.083 177 K CA -0.166 56.135 56.287 0.024 0.000 0.918 177 K CB 0.151 32.681 32.500 0.049 0.000 1.089 177 K HN 0.501 nan 8.250 nan 0.000 0.473 178 E N 3.178 123.350 120.200 -0.046 0.000 2.373 178 E HA 0.035 4.170 4.350 -0.360 0.000 0.267 178 E C -0.766 175.788 176.600 -0.076 0.000 1.032 178 E CA 0.107 56.408 56.400 -0.164 0.000 0.889 178 E CB 0.538 30.093 29.700 -0.241 0.000 0.984 178 E HN 0.438 nan 8.360 nan 0.000 0.425 179 Y N -1.206 119.001 120.300 -0.156 0.000 2.597 179 Y HA 0.511 4.844 4.550 -0.361 0.000 0.340 179 Y C -1.526 174.258 175.900 -0.193 0.000 1.097 179 Y CA -1.613 56.428 58.100 -0.098 0.000 1.037 179 Y CB 0.708 39.201 38.460 0.055 0.000 1.305 179 Y HN 0.416 nan 8.280 nan 0.000 0.463 180 W N 3.284 124.821 121.300 0.395 0.000 2.365 180 W HA 0.553 4.997 4.660 -0.359 0.000 0.316 180 W C -0.884 175.905 176.519 0.451 0.000 1.164 180 W CA -0.794 56.768 57.345 0.361 0.000 1.204 180 W CB 1.622 31.235 29.460 0.255 0.000 1.213 180 W HN 0.491 nan 8.180 nan 0.000 0.539 181 L N 5.246 126.872 121.223 0.671 0.000 2.261 181 L HA 0.524 4.649 4.340 -0.360 0.000 0.289 181 L C -0.747 176.381 176.870 0.430 0.000 1.059 181 L CA -0.386 54.746 54.840 0.486 0.000 0.816 181 L CB 0.342 42.639 42.059 0.396 0.000 1.191 181 L HN 0.194 nan 8.230 nan 0.000 0.431 182 V N 5.577 125.711 119.914 0.366 0.000 2.448 182 V HA 0.401 4.305 4.120 -0.360 0.000 0.295 182 V C 0.017 176.240 176.094 0.215 0.000 1.025 182 V CA -0.877 61.580 62.300 0.263 0.000 0.859 182 V CB 1.548 33.474 31.823 0.172 0.000 0.988 182 V HN 0.666 nan 8.190 nan 0.000 0.431 183 K N 3.905 124.371 120.400 0.109 0.000 2.248 183 K HA 0.358 4.462 4.320 -0.360 0.000 0.281 183 K C -0.373 176.072 176.600 -0.257 0.000 1.054 183 K CA -0.323 55.829 56.287 -0.226 0.000 0.903 183 K CB 0.771 33.215 32.500 -0.094 0.000 1.077 183 K HN 0.736 nan 8.250 nan 0.000 0.474 184 N N 0.617 119.088 118.700 -0.382 0.000 2.563 184 N HA 0.233 4.758 4.740 -0.360 0.000 0.288 184 N C -0.791 174.443 175.510 -0.460 0.000 1.246 184 N CA -0.554 52.219 53.050 -0.462 0.000 0.946 184 N CB 1.498 39.572 38.487 -0.689 0.000 1.213 184 N HN 0.446 nan 8.380 nan 0.000 0.578 185 S N -0.551 114.829 115.700 -0.534 0.000 2.668 185 S HA 0.281 4.535 4.470 -0.360 0.000 0.244 185 S C -0.721 173.731 174.600 -0.245 0.000 1.140 185 S CA -0.664 57.235 58.200 -0.501 0.000 1.134 185 S CB -0.543 62.238 63.200 -0.698 0.000 0.954 185 S HN 0.532 nan 8.310 nan 0.000 0.490 186 W N 2.272 123.353 121.300 -0.366 0.000 3.015 186 W HA 0.635 5.080 4.660 -0.359 0.000 0.429 186 W C 1.066 177.549 176.519 -0.060 0.000 0.976 186 W CA -0.555 56.603 57.345 -0.312 0.000 2.086 186 W CB -0.477 28.781 29.460 -0.336 0.000 1.125 186 W HN 0.755 nan 8.180 nan 0.000 0.721 187 G N 0.511 109.430 108.800 0.197 0.000 2.730 187 G HA2 -0.292 3.452 3.960 -0.360 0.000 0.686 187 G HA3 -0.292 3.452 3.960 -0.360 0.000 0.686 187 G C 0.550 175.645 174.900 0.326 0.000 1.343 187 G CA -0.184 45.124 45.100 0.346 0.000 0.826 187 G HN 0.631 nan 8.290 nan 0.000 0.582 188 H N -0.400 118.755 119.070 0.142 0.000 2.555 188 H HA 0.129 4.469 4.556 -0.360 0.000 0.269 188 H C 1.787 177.188 175.328 0.122 0.000 0.988 188 H CA 0.563 56.683 56.048 0.119 0.000 1.178 188 H CB 0.143 29.960 29.762 0.092 0.000 1.373 188 H HN 0.328 nan 8.280 nan 0.000 0.588 189 N N 0.899 119.781 118.700 0.303 0.000 2.463 189 N HA -0.066 4.458 4.740 -0.360 0.000 0.181 189 N C -0.015 175.568 175.510 0.122 0.000 1.078 189 N CA 0.113 53.229 53.050 0.110 0.000 0.902 189 N CB -0.072 38.482 38.487 0.112 0.000 0.970 189 N HN 0.317 nan 8.380 nan 0.000 0.451 190 F N 1.853 121.861 119.950 0.096 0.000 2.504 190 F HA 0.361 4.672 4.527 -0.361 0.000 0.369 190 F C 1.462 177.296 175.800 0.056 0.000 1.082 190 F CA 0.326 58.370 58.000 0.073 0.000 1.216 190 F CB 0.215 39.306 39.000 0.151 0.000 1.108 190 F HN 0.271 nan 8.300 nan 0.000 0.554 191 G N 5.451 113.777 108.800 -0.790 0.000 2.583 191 G HA2 -0.326 3.418 3.960 -0.360 0.000 0.292 191 G HA3 -0.326 3.418 3.960 -0.360 0.000 0.292 191 G C -0.384 174.404 174.900 -0.187 0.000 1.203 191 G CA 0.380 45.165 45.100 -0.526 0.000 0.987 191 G HN 0.782 nan 8.290 nan 0.000 0.554 192 E N 1.343 121.563 120.200 0.033 0.000 2.167 192 E HA 0.453 4.587 4.350 -0.360 0.000 0.247 192 E C 0.306 177.021 176.600 0.191 0.000 0.961 192 E CA 0.311 56.747 56.400 0.060 0.000 0.797 192 E CB 0.978 30.727 29.700 0.082 0.000 1.182 192 E HN 0.710 nan 8.360 nan 0.000 0.437 193 E N 2.404 122.682 120.200 0.129 0.000 2.476 193 E HA -0.284 3.850 4.350 -0.360 0.000 0.251 193 E C 0.598 177.390 176.600 0.321 0.000 1.130 193 E CA 1.307 57.832 56.400 0.209 0.000 0.736 193 E CB -1.617 28.201 29.700 0.196 0.000 1.298 193 E HN 0.884 nan 8.360 nan 0.000 0.400 194 G N -2.316 106.632 108.800 0.247 0.000 2.176 194 G HA2 -0.330 3.415 3.960 -0.360 0.000 0.232 194 G HA3 -0.330 3.415 3.960 -0.360 0.000 0.232 194 G C -0.034 174.836 174.900 -0.050 0.000 0.986 194 G CA 0.120 45.310 45.100 0.150 0.000 0.643 194 G HN 0.365 nan 8.290 nan 0.000 0.522 195 Y N -0.339 120.086 120.300 0.208 0.000 2.419 195 Y HA 0.767 5.101 4.550 -0.361 0.000 0.328 195 Y C 0.545 176.536 175.900 0.151 0.000 1.162 195 Y CA -0.874 57.318 58.100 0.154 0.000 1.174 195 Y CB 1.679 40.199 38.460 0.100 0.000 1.228 195 Y HN 0.237 nan 8.280 nan 0.000 0.473 196 I N 2.500 123.161 120.570 0.152 0.000 2.533 196 I HA 0.477 4.431 4.170 -0.360 0.000 0.290 196 I C -1.105 174.951 176.117 -0.102 0.000 1.056 196 I CA -0.946 60.203 61.300 -0.251 0.000 1.057 196 I CB 1.168 38.751 38.000 -0.696 0.000 1.240 196 I HN 0.616 nan 8.210 nan 0.000 0.423 197 R N 8.038 128.465 120.500 -0.121 0.000 2.198 197 R HA 0.508 4.632 4.340 -0.360 0.000 0.339 197 R C -0.948 175.423 176.300 0.118 0.000 1.020 197 R CA -0.392 55.696 56.100 -0.020 0.000 0.864 197 R CB 1.162 31.247 30.300 -0.360 0.000 1.105 197 R HN 0.586 nan 8.270 nan 0.000 0.463 198 M N 1.918 121.700 119.600 0.303 0.000 2.363 198 M HA 0.333 4.597 4.480 -0.360 0.000 0.343 198 M C 0.299 176.899 176.300 0.499 0.000 1.165 198 M CA -0.734 54.830 55.300 0.439 0.000 1.046 198 M CB 1.980 34.857 32.600 0.461 0.000 1.648 198 M HN 0.602 nan 8.290 nan 0.000 0.452 199 A N 3.198 126.303 122.820 0.476 0.000 2.584 199 A HA 0.119 4.223 4.320 -0.360 0.000 0.239 199 A C -0.026 177.773 177.584 0.358 0.000 1.043 199 A CA 0.520 52.763 52.037 0.344 0.000 0.756 199 A CB -0.003 19.162 19.000 0.276 0.000 0.963 199 A HN 0.902 nan 8.150 nan 0.000 0.511 200 R N 2.494 123.053 120.500 0.099 0.000 2.637 200 R HA 0.363 4.487 4.340 -0.360 0.000 0.291 200 R C -0.227 176.053 176.300 -0.034 0.000 0.963 200 R CA -0.559 55.473 56.100 -0.113 0.000 0.901 200 R CB 0.527 30.336 30.300 -0.820 0.000 1.160 200 R HN 0.864 nan 8.270 nan 0.000 0.457 201 N N 2.638 121.382 118.700 0.074 0.000 2.735 201 N HA -0.149 4.375 4.740 -0.360 0.000 0.248 201 N C -1.198 174.342 175.510 0.050 0.000 1.083 201 N CA 0.898 53.976 53.050 0.047 0.000 0.703 201 N CB -0.372 38.087 38.487 -0.048 0.000 1.005 201 N HN 0.592 nan 8.380 nan 0.000 0.550 202 K N 0.165 120.634 120.400 0.116 0.000 3.205 202 K HA 0.354 4.458 4.320 -0.360 0.000 0.202 202 K C 0.888 177.593 176.600 0.175 0.000 1.160 202 K CA 0.138 56.484 56.287 0.099 0.000 0.995 202 K CB 0.047 32.589 32.500 0.070 0.000 1.041 202 K HN 0.384 nan 8.250 nan 0.000 0.507 203 G N 2.710 111.594 108.800 0.141 0.000 2.333 203 G HA2 -0.337 3.408 3.960 -0.360 0.000 0.296 203 G HA3 -0.337 3.408 3.960 -0.360 0.000 0.296 203 G C 0.185 175.181 174.900 0.160 0.000 1.059 203 G CA 0.397 45.580 45.100 0.138 0.000 1.050 203 G HN 0.580 nan 8.290 nan 0.000 0.508 204 N N -1.228 117.564 118.700 0.154 0.000 2.714 204 N HA -0.229 4.295 4.740 -0.360 0.000 0.253 204 N C 0.136 175.732 175.510 0.145 0.000 1.024 204 N CA 1.552 54.659 53.050 0.096 0.000 0.726 204 N CB -1.411 37.052 38.487 -0.040 0.000 0.908 204 N HN 1.165 nan 8.380 nan 0.000 0.542 205 H N 0.780 119.933 119.070 0.138 0.000 3.004 205 H HA 0.216 4.556 4.556 -0.362 0.000 0.316 205 H C 1.102 176.491 175.328 0.100 0.000 1.014 205 H CA 1.071 57.197 56.048 0.129 0.000 1.454 205 H CB 0.049 29.937 29.762 0.211 0.000 1.472 205 H HN 0.440 nan 8.280 nan 0.000 0.571 206 c N 3.358 121.704 118.600 -0.423 0.000 4.297 206 c HA -0.160 4.194 4.570 -0.360 0.000 0.290 206 c C 1.699 175.739 174.090 -0.083 0.000 1.444 206 c CA 1.222 57.392 56.329 -0.265 0.000 1.982 206 c CB -2.371 39.998 42.510 -0.235 0.000 1.276 206 c HN 1.409 nan 8.230 nan 0.000 0.797 207 G N -0.555 108.209 108.800 -0.061 0.000 2.143 207 G HA2 -0.360 3.384 3.960 -0.360 0.000 0.248 207 G HA3 -0.360 3.384 3.960 -0.360 0.000 0.248 207 G C 0.598 175.435 174.900 -0.105 0.000 0.991 207 G CA 0.539 45.595 45.100 -0.073 0.000 0.689 207 G HN 0.973 nan 8.290 nan 0.000 0.522 208 I N 0.026 120.545 120.570 -0.086 0.000 2.264 208 I HA 0.030 3.984 4.170 -0.360 0.000 0.248 208 I C 2.409 178.373 176.117 -0.254 0.000 1.111 208 I CA 2.242 63.455 61.300 -0.145 0.000 1.382 208 I CB -0.007 37.909 38.000 -0.141 0.000 1.060 208 I HN 0.412 nan 8.210 nan 0.000 0.418 209 A N -1.046 121.611 122.820 -0.272 0.000 2.423 209 A HA 0.168 4.273 4.320 -0.360 0.000 0.246 209 A C 1.998 179.310 177.584 -0.454 0.000 1.278 209 A CA 0.324 52.174 52.037 -0.312 0.000 0.903 209 A CB -0.239 18.619 19.000 -0.235 0.000 0.997 209 A HN 0.392 nan 8.150 nan 0.000 0.510 210 S N -0.152 115.201 115.700 -0.578 0.000 2.348 210 S HA -0.020 4.234 4.470 -0.360 0.000 0.221 210 S C 0.072 174.043 174.600 -1.047 0.000 1.033 210 S CA 1.218 58.755 58.200 -1.105 0.000 1.010 210 S CB -0.280 62.443 63.200 -0.794 0.000 0.891 210 S HN 0.570 nan 8.310 nan 0.000 0.442 211 F N 1.278 121.198 119.950 -0.050 0.000 2.646 211 F HA 0.417 4.755 4.527 -0.315 0.000 0.336 211 F C -3.020 172.795 175.800 0.026 0.000 1.437 211 F CA -2.408 55.615 58.000 0.038 0.000 1.142 211 F CB 0.643 39.692 39.000 0.081 0.000 1.530 211 F HN -0.067 nan 8.300 nan 0.000 0.591 212 P HA 0.408 nan 4.420 nan 0.000 0.279 212 P C -0.436 176.975 177.300 0.185 0.000 1.239 212 P CA -0.244 62.919 63.100 0.106 0.000 0.789 212 P CB 1.594 33.312 31.700 0.030 0.000 0.933 213 S N 1.272 117.109 115.700 0.229 0.000 2.556 213 S HA 0.800 5.054 4.470 -0.360 0.000 0.271 213 S C -1.490 173.302 174.600 0.320 0.000 1.135 213 S CA -0.809 57.551 58.200 0.267 0.000 0.858 213 S CB 1.152 64.549 63.200 0.328 0.000 1.114 213 S HN 0.503 nan 8.310 nan 0.000 0.468 214 Y N -1.035 119.329 120.300 0.107 0.000 2.492 214 Y HA 0.900 5.232 4.550 -0.363 0.000 0.346 214 Y C -3.375 172.354 175.900 -0.285 0.000 0.997 214 Y CA -2.583 55.465 58.100 -0.085 0.000 1.025 214 Y CB 1.492 39.916 38.460 -0.061 0.000 1.263 214 Y HN 0.555 nan 8.280 nan 0.000 0.454 215 P HA 0.450 nan 4.420 nan 0.000 0.284 215 P C -1.319 175.867 177.300 -0.190 0.000 1.287 215 P CA -0.401 62.331 63.100 -0.613 0.000 0.824 215 P CB 2.270 33.322 31.700 -1.080 0.000 1.180 216 E N -0.354 119.760 120.200 -0.143 0.000 2.331 216 E HA 0.385 4.520 4.350 -0.360 0.000 0.275 216 E C -0.065 176.503 176.600 -0.054 0.000 0.895 216 E CA -0.908 55.462 56.400 -0.050 0.000 0.753 216 E CB 1.675 31.372 29.700 -0.005 0.000 1.216 216 E HN 0.272 nan 8.360 nan 0.000 0.434 217 I N 0.000 120.548 120.570 -0.037 0.000 2.984 217 I HA 0.000 3.954 4.170 -0.360 0.000 0.288 217 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 217 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494