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 3l0n_1_A DATA FIRST_RESID 0 DATA SEQUENCE ELSFGARAEL PRIHPVASKL LRLMQKKETN LCLSADVSLA RELLQLADAL DATA SEQUENCE GPSICMLKTH VDILNDFTLD VMKELITLAK CHEFLIFEDR KFADIGNTVK DATA SEQUENCE KQYEGGIFKI ASWADLVNAH VVPGSGVVKG LQEVGLPLHR GCLLIAEMSS DATA SEQUENCE TGSLATGDYT RAAVRMAEEH SEFVVGFISG SRVSMKPEFL HLTPGVQLEA DATA SEQUENCE GGDNLGQQYN SPQEVIGKRG SDIIIVGRGI ISAADRLEAA EMYRKAAWEA DATA SEQUENCE YLSRL 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.583 176.600 -0.028 0.000 1.382 0 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 0 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 1 L N 2.704 123.922 121.223 -0.008 0.000 2.334 1 L HA 0.631 4.981 4.340 0.016 0.000 0.272 1 L C 0.503 177.365 176.870 -0.014 0.000 1.020 1 L CA -1.083 53.755 54.840 -0.002 0.000 0.812 1 L CB 1.796 43.872 42.059 0.030 0.000 1.264 1 L HN 0.722 nan 8.230 nan 0.000 0.439 2 S N 0.285 115.981 115.700 -0.006 0.000 2.576 2 S HA 0.121 4.601 4.470 0.016 0.000 0.272 2 S C 1.065 175.726 174.600 0.101 0.000 1.352 2 S CA -0.203 58.011 58.200 0.022 0.000 1.021 2 S CB 0.165 63.412 63.200 0.078 0.000 0.887 2 S HN 0.480 nan 8.310 nan 0.000 0.542 3 F N 1.241 121.320 119.950 0.214 0.000 2.120 3 F HA -0.065 4.471 4.527 0.016 0.000 0.300 3 F C 2.802 178.669 175.800 0.112 0.000 1.095 3 F CA 1.052 59.116 58.000 0.106 0.000 1.249 3 F CB -0.994 38.032 39.000 0.043 0.000 0.995 3 F HN 0.817 nan 8.300 nan 0.000 0.480 4 G N -0.402 108.583 108.800 0.308 0.000 2.418 4 G HA2 -0.211 3.759 3.960 0.016 0.000 0.217 4 G HA3 -0.211 3.759 3.960 0.016 0.000 0.217 4 G C 1.779 176.764 174.900 0.140 0.000 1.158 4 G CA 0.835 46.056 45.100 0.201 0.000 0.771 4 G HN 0.457 nan 8.290 nan 0.000 0.545 5 A N 0.644 123.539 122.820 0.124 0.000 1.897 5 A HA 0.108 4.438 4.320 0.016 0.000 0.215 5 A C 2.413 180.049 177.584 0.087 0.000 1.181 5 A CA 1.322 53.411 52.037 0.086 0.000 0.620 5 A CB -0.318 18.720 19.000 0.064 0.000 0.821 5 A HN 0.327 nan 8.150 nan 0.000 0.443 6 R N -0.310 120.259 120.500 0.116 0.000 2.120 6 R HA -0.081 4.268 4.340 0.016 0.000 0.234 6 R C 2.242 178.601 176.300 0.098 0.000 1.123 6 R CA 1.061 57.229 56.100 0.113 0.000 0.975 6 R CB -0.415 29.987 30.300 0.170 0.000 0.866 6 R HN 0.501 nan 8.270 nan 0.000 0.446 7 A N 1.054 123.940 122.820 0.111 0.000 2.121 7 A HA -0.143 4.187 4.320 0.016 0.000 0.218 7 A C 1.391 179.010 177.584 0.059 0.000 1.154 7 A CA 1.154 53.242 52.037 0.085 0.000 0.679 7 A CB -0.079 18.977 19.000 0.093 0.000 0.795 7 A HN 0.327 nan 8.150 nan 0.000 0.458 8 E N -0.615 119.619 120.200 0.056 0.000 2.481 8 E HA 0.232 4.592 4.350 0.016 0.000 0.198 8 E C -0.422 176.194 176.600 0.027 0.000 1.027 8 E CA -0.471 55.952 56.400 0.038 0.000 0.900 8 E CB 0.117 29.840 29.700 0.038 0.000 0.993 8 E HN 0.531 nan 8.360 nan 0.000 0.482 9 L N 2.033 123.272 121.223 0.027 0.000 2.506 9 L HA -0.030 4.320 4.340 0.016 0.000 0.281 9 L C -1.344 175.526 176.870 0.000 0.000 1.228 9 L CA -0.933 53.913 54.840 0.011 0.000 0.850 9 L CB 0.166 42.227 42.059 0.004 0.000 1.110 9 L HN -0.124 nan 8.230 nan 0.000 0.496 10 P HA -0.131 nan 4.420 nan 0.000 0.216 10 P C 0.874 178.163 177.300 -0.018 0.000 1.150 10 P CA 1.469 64.563 63.100 -0.010 0.000 0.837 10 P CB 0.153 31.847 31.700 -0.011 0.000 0.786 11 R N -1.652 118.830 120.500 -0.030 0.000 2.359 11 R HA 0.169 4.519 4.340 0.016 0.000 0.231 11 R C 0.498 176.775 176.300 -0.038 0.000 0.913 11 R CA -0.625 55.450 56.100 -0.042 0.000 1.075 11 R CB -0.386 29.872 30.300 -0.071 0.000 1.087 11 R HN 0.171 nan 8.270 nan 0.000 0.515 12 I N 1.614 122.172 120.570 -0.020 0.000 2.815 12 I HA -0.144 4.036 4.170 0.016 0.000 0.291 12 I C 0.554 176.695 176.117 0.040 0.000 1.209 12 I CA 0.085 61.390 61.300 0.009 0.000 1.431 12 I CB 0.124 38.137 38.000 0.022 0.000 1.351 12 I HN 0.125 nan 8.210 nan 0.000 0.585 13 H N 8.841 127.902 119.070 -0.015 0.000 2.582 13 H HA 0.235 4.802 4.556 0.017 0.000 0.345 13 H C -1.988 173.349 175.328 0.016 0.000 1.104 13 H CA -1.702 54.351 56.048 0.007 0.000 1.390 13 H CB 1.431 31.197 29.762 0.006 0.000 1.461 13 H HN 0.433 nan 8.280 nan 0.000 0.551 14 P HA -0.182 nan 4.420 nan 0.000 0.216 14 P C 1.649 179.025 177.300 0.127 0.000 1.150 14 P CA 0.963 64.045 63.100 -0.030 0.000 0.843 14 P CB 0.326 31.970 31.700 -0.094 0.000 0.787 15 V N 0.047 120.176 119.914 0.357 0.000 2.358 15 V HA -0.221 3.908 4.120 0.016 0.000 0.246 15 V C 2.501 178.669 176.094 0.124 0.000 1.047 15 V CA 2.066 64.507 62.300 0.234 0.000 1.035 15 V CB -1.800 30.146 31.823 0.204 0.000 0.658 15 V HN 0.097 nan 8.190 nan 0.000 0.452 16 A N -0.206 122.696 122.820 0.136 0.000 1.917 16 A HA -0.285 4.045 4.320 0.016 0.000 0.219 16 A C 2.587 180.204 177.584 0.055 0.000 1.182 16 A CA 2.507 54.576 52.037 0.053 0.000 0.633 16 A CB -0.878 18.157 19.000 0.059 0.000 0.819 16 A HN 0.508 nan 8.150 nan 0.000 0.448 17 S N -0.651 115.093 115.700 0.074 0.000 2.356 17 S HA -0.209 4.271 4.470 0.016 0.000 0.223 17 S C 2.122 176.752 174.600 0.049 0.000 1.032 17 S CA 1.903 60.138 58.200 0.058 0.000 1.005 17 S CB -0.337 62.891 63.200 0.047 0.000 0.867 17 S HN 0.605 nan 8.310 nan 0.000 0.449 18 K N 0.120 120.549 120.400 0.048 0.000 2.009 18 K HA -0.150 4.180 4.320 0.016 0.000 0.210 18 K C 2.189 178.807 176.600 0.030 0.000 1.049 18 K CA 1.716 58.026 56.287 0.038 0.000 0.929 18 K CB -0.467 32.058 32.500 0.041 0.000 0.714 18 K HN 0.387 nan 8.250 nan 0.000 0.440 19 L N 1.556 122.792 121.223 0.021 0.000 1.989 19 L HA -0.187 4.163 4.340 0.016 0.000 0.211 19 L C 2.036 178.890 176.870 -0.026 0.000 1.071 19 L CA 1.680 56.517 54.840 -0.006 0.000 0.749 19 L CB -0.502 41.538 42.059 -0.031 0.000 0.890 19 L HN 0.258 nan 8.230 nan 0.000 0.431 20 L N -1.034 120.182 121.223 -0.012 0.000 2.093 20 L HA -0.183 4.167 4.340 0.016 0.000 0.208 20 L C 2.785 179.699 176.870 0.072 0.000 1.085 20 L CA 1.201 56.043 54.840 0.004 0.000 0.755 20 L CB -0.494 41.611 42.059 0.077 0.000 0.904 20 L HN 0.242 nan 8.230 nan 0.000 0.435 21 R N 0.179 120.721 120.500 0.070 0.000 2.096 21 R HA -0.224 4.126 4.340 0.016 0.000 0.240 21 R C 2.233 178.572 176.300 0.065 0.000 1.139 21 R CA 2.061 58.207 56.100 0.077 0.000 0.952 21 R CB -0.493 29.841 30.300 0.057 0.000 0.854 21 R HN 0.334 nan 8.270 nan 0.000 0.436 22 L N -2.159 119.087 121.223 0.038 0.000 2.240 22 L HA 0.061 4.411 4.340 0.016 0.000 0.211 22 L C 2.023 178.897 176.870 0.008 0.000 1.106 22 L CA 1.350 56.206 54.840 0.027 0.000 0.793 22 L CB -0.484 41.594 42.059 0.031 0.000 0.927 22 L HN 0.025 nan 8.230 nan 0.000 0.446 23 M N -0.168 119.427 119.600 -0.007 0.000 2.065 23 M HA -0.222 4.268 4.480 0.016 0.000 0.259 23 M C 2.524 178.880 176.300 0.093 0.000 1.069 23 M CA 2.237 57.520 55.300 -0.029 0.000 1.110 23 M CB -0.427 32.044 32.600 -0.216 0.000 1.328 23 M HN 0.416 nan 8.290 nan 0.000 0.405 24 Q N 0.679 120.618 119.800 0.231 0.000 2.050 24 Q HA -0.212 4.138 4.340 0.016 0.000 0.202 24 Q C 1.951 178.031 176.000 0.134 0.000 0.980 24 Q CA 1.933 57.938 55.803 0.336 0.000 0.840 24 Q CB -0.098 28.837 28.738 0.329 0.000 0.898 24 Q HN 0.332 nan 8.270 nan 0.000 0.424 25 K N -0.072 120.371 120.400 0.072 0.000 2.032 25 K HA -0.190 4.140 4.320 0.016 0.000 0.209 25 K C 1.353 177.928 176.600 -0.042 0.000 1.048 25 K CA 1.768 58.070 56.287 0.025 0.000 0.927 25 K CB 0.054 32.571 32.500 0.027 0.000 0.712 25 K HN 0.070 nan 8.250 nan 0.000 0.441 26 K N 0.151 120.496 120.400 -0.092 0.000 2.374 26 K HA 0.066 4.396 4.320 0.016 0.000 0.196 26 K C -0.565 175.839 176.600 -0.326 0.000 1.023 26 K CA 0.178 56.379 56.287 -0.142 0.000 1.103 26 K CB 0.637 33.091 32.500 -0.078 0.000 0.848 26 K HN 0.170 nan 8.250 nan 0.000 0.528 27 E N 0.993 120.843 120.200 -0.583 0.000 2.320 27 E HA -0.191 4.169 4.350 0.016 0.000 0.234 27 E C -0.703 175.225 176.600 -1.120 0.000 1.183 27 E CA 0.581 56.115 56.400 -1.442 0.000 0.713 27 E CB -1.446 27.608 29.700 -1.078 0.000 1.226 27 E HN 0.173 nan 8.360 nan 0.000 0.382 28 T N 0.677 114.879 114.554 -0.588 0.000 2.921 28 T HA 0.401 4.761 4.350 0.016 0.000 0.297 28 T C -0.346 174.391 174.700 0.062 0.000 1.013 28 T CA -0.607 61.409 62.100 -0.141 0.000 0.990 28 T CB 0.766 69.575 68.868 -0.099 0.000 1.023 28 T HN 0.257 nan 8.240 nan 0.000 0.447 29 N N 4.760 123.587 118.700 0.212 0.000 2.497 29 N HA 0.188 4.938 4.740 0.016 0.000 0.284 29 N C -0.723 174.830 175.510 0.072 0.000 1.459 29 N CA -0.508 52.589 53.050 0.078 0.000 0.899 29 N CB 0.238 38.782 38.487 0.095 0.000 1.316 29 N HN 0.396 nan 8.380 nan 0.000 0.500 30 L N 0.716 121.974 121.223 0.058 0.000 2.287 30 L HA 0.493 4.843 4.340 0.016 0.000 0.287 30 L C -0.785 176.082 176.870 -0.005 0.000 1.022 30 L CA -0.887 53.977 54.840 0.040 0.000 0.814 30 L CB 1.244 43.332 42.059 0.049 0.000 1.217 30 L HN 0.279 nan 8.230 nan 0.000 0.420 31 C N 6.766 126.062 119.300 -0.005 0.000 2.255 31 C HA 0.529 4.999 4.460 0.016 0.000 0.326 31 C C -0.008 174.944 174.990 -0.062 0.000 1.258 31 C CA -1.041 57.969 59.018 -0.013 0.000 1.676 31 C CB -0.273 27.497 27.740 0.050 0.000 2.314 31 C HN 0.847 nan 8.230 nan 0.000 0.509 32 L N 6.080 127.238 121.223 -0.108 0.000 2.410 32 L HA 0.319 4.669 4.340 0.016 0.000 0.273 32 L C 0.575 177.367 176.870 -0.130 0.000 1.144 32 L CA 0.957 55.714 54.840 -0.138 0.000 0.863 32 L CB 1.155 43.104 42.059 -0.182 0.000 1.140 32 L HN 0.752 nan 8.230 nan 0.000 0.463 33 S N 4.613 120.235 115.700 -0.130 0.000 2.642 33 S HA 0.551 5.031 4.470 0.016 0.000 0.309 33 S C 0.427 174.960 174.600 -0.112 0.000 1.125 33 S CA -0.387 57.731 58.200 -0.136 0.000 1.055 33 S CB -0.169 62.964 63.200 -0.111 0.000 1.157 33 S HN 0.855 nan 8.310 nan 0.000 0.513 34 A N 4.336 127.085 122.820 -0.118 0.000 3.077 34 A HA 0.241 4.570 4.320 0.016 0.000 0.255 34 A C -0.058 177.494 177.584 -0.052 0.000 1.728 34 A CA -0.472 51.513 52.037 -0.087 0.000 1.383 34 A CB -0.313 18.633 19.000 -0.090 0.000 1.097 34 A HN 0.679 nan 8.150 nan 0.000 0.634 35 D N 1.724 122.109 120.400 -0.026 0.000 2.608 35 D HA 0.279 4.929 4.640 0.016 0.000 0.224 35 D C 0.293 176.595 176.300 0.003 0.000 1.123 35 D CA 0.433 54.446 54.000 0.021 0.000 1.030 35 D CB 0.304 41.132 40.800 0.048 0.000 1.093 35 D HN 0.372 nan 8.370 nan 0.000 0.497 36 V N -1.699 118.213 119.914 -0.004 0.000 3.046 36 V HA 0.596 4.726 4.120 0.016 0.000 0.316 36 V C 0.926 177.021 176.094 0.001 0.000 1.104 36 V CA -0.865 61.431 62.300 -0.006 0.000 1.006 36 V CB 2.004 33.819 31.823 -0.013 0.000 1.058 36 V HN 0.121 nan 8.190 nan 0.000 0.440 37 S N 1.554 117.256 115.700 0.003 0.000 2.524 37 S HA 0.450 4.930 4.470 0.016 0.000 0.215 37 S C 0.253 174.864 174.600 0.018 0.000 0.986 37 S CA -0.175 58.032 58.200 0.011 0.000 0.911 37 S CB -0.310 62.896 63.200 0.010 0.000 0.805 37 S HN 0.594 nan 8.310 nan 0.000 0.501 38 L N 1.204 122.433 121.223 0.010 0.000 2.346 38 L HA 0.626 4.976 4.340 0.016 0.000 0.276 38 L C 1.241 178.112 176.870 0.002 0.000 1.006 38 L CA -0.629 54.217 54.840 0.010 0.000 0.817 38 L CB 1.676 43.738 42.059 0.005 0.000 1.272 38 L HN 0.171 nan 8.230 nan 0.000 0.421 39 A N 2.429 125.249 122.820 0.001 0.000 1.933 39 A HA -0.187 4.142 4.320 0.016 0.000 0.218 39 A C 2.182 179.755 177.584 -0.018 0.000 1.175 39 A CA 1.481 53.509 52.037 -0.015 0.000 0.628 39 A CB -0.314 18.668 19.000 -0.031 0.000 0.814 39 A HN 0.828 nan 8.150 nan 0.000 0.444 40 R N 0.439 120.932 120.500 -0.012 0.000 2.096 40 R HA -0.121 4.229 4.340 0.016 0.000 0.235 40 R C 1.879 178.174 176.300 -0.009 0.000 1.127 40 R CA 2.044 58.138 56.100 -0.010 0.000 0.968 40 R CB -0.471 29.824 30.300 -0.007 0.000 0.861 40 R HN 0.736 nan 8.270 nan 0.000 0.440 41 E N -0.282 119.912 120.200 -0.009 0.000 2.028 41 E HA -0.192 4.168 4.350 0.016 0.000 0.191 41 E C 1.848 178.438 176.600 -0.017 0.000 0.988 41 E CA 1.221 57.613 56.400 -0.012 0.000 0.799 41 E CB -0.330 29.363 29.700 -0.012 0.000 0.755 41 E HN 0.157 nan 8.360 nan 0.000 0.447 42 L N 1.413 122.626 121.223 -0.018 0.000 1.990 42 L HA -0.220 4.130 4.340 0.016 0.000 0.213 42 L C 2.120 178.982 176.870 -0.013 0.000 1.072 42 L CA 1.754 56.580 54.840 -0.022 0.000 0.755 42 L CB -0.554 41.491 42.059 -0.024 0.000 0.889 42 L HN 0.127 nan 8.230 nan 0.000 0.432 43 L N -1.235 119.985 121.223 -0.004 0.000 2.093 43 L HA -0.211 4.139 4.340 0.016 0.000 0.208 43 L C 2.644 179.526 176.870 0.021 0.000 1.085 43 L CA 1.247 56.097 54.840 0.017 0.000 0.755 43 L CB -0.594 41.470 42.059 0.008 0.000 0.904 43 L HN 0.417 nan 8.230 nan 0.000 0.435 44 Q N -0.020 119.782 119.800 0.005 0.000 2.084 44 Q HA -0.189 4.161 4.340 0.016 0.000 0.202 44 Q C 2.393 178.383 176.000 -0.016 0.000 0.978 44 Q CA 1.340 57.143 55.803 0.000 0.000 0.844 44 Q CB -0.155 28.580 28.738 -0.005 0.000 0.898 44 Q HN 0.498 nan 8.270 nan 0.000 0.426 45 L N 0.048 121.253 121.223 -0.030 0.000 2.046 45 L HA -0.186 4.163 4.340 0.016 0.000 0.208 45 L C 2.507 179.327 176.870 -0.084 0.000 1.077 45 L CA 1.029 55.834 54.840 -0.058 0.000 0.747 45 L CB -0.563 41.457 42.059 -0.064 0.000 0.896 45 L HN 0.212 nan 8.230 nan 0.000 0.432 46 A N -0.333 122.457 122.820 -0.050 0.000 1.902 46 A HA -0.272 4.058 4.320 0.016 0.000 0.217 46 A C 1.982 179.575 177.584 0.015 0.000 1.181 46 A CA 2.082 54.094 52.037 -0.042 0.000 0.623 46 A CB -0.575 18.494 19.000 0.116 0.000 0.818 46 A HN 0.420 nan 8.150 nan 0.000 0.443 47 D N -0.209 120.224 120.400 0.054 0.000 2.084 47 D HA -0.017 4.633 4.640 0.016 0.000 0.196 47 D C 2.092 178.309 176.300 -0.137 0.000 0.985 47 D CA 1.745 55.786 54.000 0.069 0.000 0.826 47 D CB -0.267 40.605 40.800 0.119 0.000 0.978 47 D HN 0.303 nan 8.370 nan 0.000 0.456 48 A N -0.498 122.266 122.820 -0.093 0.000 1.930 48 A HA -0.027 4.303 4.320 0.016 0.000 0.217 48 A C 1.938 179.427 177.584 -0.159 0.000 1.175 48 A CA 0.954 52.928 52.037 -0.106 0.000 0.627 48 A CB -0.341 18.622 19.000 -0.060 0.000 0.815 48 A HN 0.313 nan 8.150 nan 0.000 0.443 49 L N -0.747 120.368 121.223 -0.181 0.000 2.616 49 L HA 0.232 4.582 4.340 0.016 0.000 0.229 49 L C 2.411 179.128 176.870 -0.254 0.000 1.110 49 L CA 0.828 55.556 54.840 -0.187 0.000 0.884 49 L CB -0.660 41.299 42.059 -0.167 0.000 1.115 49 L HN 0.335 nan 8.230 nan 0.000 0.481 50 G N 1.328 109.929 108.800 -0.332 0.000 2.513 50 G HA2 -0.242 3.728 3.960 0.016 0.000 0.219 50 G HA3 -0.242 3.728 3.960 0.016 0.000 0.219 50 G C -0.647 174.206 174.900 -0.079 0.000 1.160 50 G CA 0.856 45.815 45.100 -0.235 0.000 0.767 50 G HN 0.303 nan 8.290 nan 0.000 0.571 51 P HA 0.056 nan 4.420 nan 0.000 0.225 51 P C 1.619 178.895 177.300 -0.039 0.000 1.148 51 P CA 1.143 64.225 63.100 -0.029 0.000 0.779 51 P CB 0.220 31.892 31.700 -0.046 0.000 0.780 52 S N -0.969 114.685 115.700 -0.077 0.000 2.524 52 S HA 0.198 4.678 4.470 0.016 0.000 0.215 52 S C 0.911 175.471 174.600 -0.066 0.000 0.986 52 S CA -0.270 57.889 58.200 -0.069 0.000 0.911 52 S CB -0.342 62.819 63.200 -0.066 0.000 0.805 52 S HN 0.173 nan 8.310 nan 0.000 0.501 53 I N -1.633 118.888 120.570 -0.081 0.000 2.689 53 I HA 0.477 4.657 4.170 0.016 0.000 0.299 53 I C 0.909 177.017 176.117 -0.014 0.000 1.059 53 I CA -1.232 60.014 61.300 -0.090 0.000 1.055 53 I CB 1.649 39.520 38.000 -0.215 0.000 1.243 53 I HN 0.093 nan 8.210 nan 0.000 0.425 54 C N 3.011 122.312 119.300 0.002 0.000 2.673 54 C HA 0.526 4.996 4.460 0.016 0.000 0.264 54 C C 0.481 175.544 174.990 0.123 0.000 1.304 54 C CA -0.234 58.813 59.018 0.050 0.000 1.727 54 C CB -0.643 27.085 27.740 -0.020 0.000 1.932 54 C HN 0.885 nan 8.230 nan 0.000 0.563 55 M N 0.315 119.963 119.600 0.079 0.000 2.523 55 M HA 0.494 4.984 4.480 0.016 0.000 0.287 55 M C -2.565 173.738 176.300 0.005 0.000 1.160 55 M CA -0.585 54.798 55.300 0.139 0.000 0.902 55 M CB 1.827 34.502 32.600 0.125 0.000 1.752 55 M HN 0.223 nan 8.290 nan 0.000 0.504 56 L N 3.989 125.255 121.223 0.073 0.000 2.343 56 L HA 0.567 4.917 4.340 0.016 0.000 0.278 56 L C -0.978 175.921 176.870 0.048 0.000 0.996 56 L CA -0.416 54.395 54.840 -0.048 0.000 0.831 56 L CB 1.396 43.379 42.059 -0.128 0.000 1.232 56 L HN 0.749 nan 8.230 nan 0.000 0.413 57 K N 3.365 123.724 120.400 -0.067 0.000 2.258 57 K HA 0.400 4.730 4.320 0.016 0.000 0.284 57 K C -0.403 176.021 176.600 -0.294 0.000 1.051 57 K CA -0.364 55.757 56.287 -0.276 0.000 0.923 57 K CB 0.914 33.147 32.500 -0.445 0.000 1.046 57 K HN 0.680 nan 8.250 nan 0.000 0.474 58 T N 0.530 114.914 114.554 -0.283 0.000 2.945 58 T HA 0.317 4.677 4.350 0.016 0.000 0.286 58 T C -0.348 174.137 174.700 -0.358 0.000 1.025 58 T CA -0.835 61.143 62.100 -0.203 0.000 1.039 58 T CB 1.186 70.041 68.868 -0.021 0.000 1.068 58 T HN 0.526 nan 8.240 nan 0.000 0.497 59 H N 2.102 121.085 119.070 -0.144 0.000 2.530 59 H HA 0.322 4.887 4.556 0.016 0.000 0.246 59 H C 1.058 176.269 175.328 -0.194 0.000 1.346 59 H CA -0.576 55.369 56.048 -0.171 0.000 1.424 59 H CB 1.184 30.856 29.762 -0.150 0.000 1.445 59 H HN 0.564 nan 8.280 nan 0.000 0.511 60 V N 2.288 122.105 119.914 -0.161 0.000 2.568 60 V HA -0.219 3.911 4.120 0.016 0.000 0.253 60 V C 1.551 177.311 176.094 -0.556 0.000 1.072 60 V CA 2.395 64.469 62.300 -0.376 0.000 1.084 60 V CB 0.008 31.506 31.823 -0.542 0.000 0.676 60 V HN 0.649 nan 8.190 nan 0.000 0.469 61 D N 0.292 120.399 120.400 -0.488 0.000 2.352 61 D HA -0.078 4.571 4.640 0.016 0.000 0.232 61 D C 1.387 177.661 176.300 -0.044 0.000 1.055 61 D CA 1.031 54.910 54.000 -0.201 0.000 0.891 61 D CB -0.457 40.306 40.800 -0.060 0.000 0.897 61 D HN 0.734 nan 8.370 nan 0.000 0.529 62 I N -3.516 117.021 120.570 -0.055 0.000 4.082 62 I HA 0.267 4.447 4.170 0.016 0.000 0.337 62 I C -0.048 176.077 176.117 0.014 0.000 1.352 62 I CA -0.619 60.669 61.300 -0.019 0.000 1.097 62 I CB 0.263 38.236 38.000 -0.045 0.000 1.048 62 I HN -0.231 nan 8.210 nan 0.000 0.393 63 L N 2.927 124.168 121.223 0.030 0.000 2.342 63 L HA 0.332 4.682 4.340 0.016 0.000 0.285 63 L C 1.034 177.973 176.870 0.116 0.000 1.095 63 L CA 0.412 55.296 54.840 0.074 0.000 0.843 63 L CB -0.031 42.095 42.059 0.112 0.000 1.201 63 L HN 0.127 nan 8.230 nan 0.000 0.445 64 N N 1.965 120.713 118.700 0.079 0.000 2.272 64 N HA -0.145 4.605 4.740 0.016 0.000 0.185 64 N C 0.171 175.741 175.510 0.101 0.000 1.014 64 N CA 1.358 54.455 53.050 0.079 0.000 0.870 64 N CB -0.058 38.458 38.487 0.047 0.000 0.975 64 N HN 0.706 nan 8.380 nan 0.000 0.433 65 D N -1.333 119.131 120.400 0.106 0.000 2.804 65 D HA 0.017 4.667 4.640 0.016 0.000 0.308 65 D C -0.210 176.157 176.300 0.113 0.000 1.371 65 D CA -0.749 53.306 54.000 0.091 0.000 0.823 65 D CB -1.251 39.572 40.800 0.038 0.000 1.126 65 D HN 0.034 nan 8.370 nan 0.000 0.467 66 F N 2.743 122.721 119.950 0.047 0.000 2.607 66 F HA 0.318 4.855 4.527 0.017 0.000 0.374 66 F C 0.339 176.173 175.800 0.057 0.000 1.104 66 F CA 0.566 58.600 58.000 0.057 0.000 1.296 66 F CB 0.680 39.783 39.000 0.171 0.000 1.085 66 F HN 0.111 nan 8.300 nan 0.000 0.584 67 T N 3.692 117.682 114.554 -0.939 0.000 2.843 67 T HA 0.337 4.697 4.350 0.016 0.000 0.302 67 T C 0.540 174.521 174.700 -1.199 0.000 1.232 67 T CA -0.968 60.595 62.100 -0.894 0.000 1.009 67 T CB 1.106 69.777 68.868 -0.327 0.000 1.254 67 T HN 0.668 nan 8.240 nan 0.000 0.504 68 L N 0.403 121.228 121.223 -0.664 0.000 2.131 68 L HA -0.012 4.338 4.340 0.016 0.000 0.210 68 L C 2.379 179.087 176.870 -0.269 0.000 1.092 68 L CA 1.749 56.381 54.840 -0.347 0.000 0.759 68 L CB -0.476 41.561 42.059 -0.037 0.000 0.903 68 L HN 0.850 nan 8.230 nan 0.000 0.435 69 D N -0.487 119.772 120.400 -0.236 0.000 2.178 69 D HA -0.158 4.492 4.640 0.016 0.000 0.201 69 D C 2.115 178.302 176.300 -0.189 0.000 0.980 69 D CA 0.796 54.698 54.000 -0.164 0.000 0.842 69 D CB 0.232 40.958 40.800 -0.123 0.000 0.948 69 D HN 0.020 nan 8.370 nan 0.000 0.472 70 V N 0.442 120.189 119.914 -0.277 0.000 2.343 70 V HA -0.249 3.881 4.120 0.016 0.000 0.247 70 V C 2.260 178.207 176.094 -0.244 0.000 1.051 70 V CA 1.272 63.428 62.300 -0.240 0.000 1.036 70 V CB -0.399 31.264 31.823 -0.268 0.000 0.654 70 V HN 0.341 nan 8.190 nan 0.000 0.451 71 M N -0.339 119.052 119.600 -0.348 0.000 2.254 71 M HA -0.098 4.392 4.480 0.016 0.000 0.265 71 M C 2.065 178.273 176.300 -0.154 0.000 1.066 71 M CA 1.406 56.491 55.300 -0.359 0.000 1.123 71 M CB -1.285 30.915 32.600 -0.667 0.000 1.388 71 M HN 0.318 nan 8.290 nan 0.000 0.425 72 K N 0.601 120.934 120.400 -0.112 0.000 2.026 72 K HA -0.159 4.170 4.320 0.016 0.000 0.208 72 K C 1.811 178.383 176.600 -0.046 0.000 1.048 72 K CA 1.181 57.439 56.287 -0.047 0.000 0.929 72 K CB 0.141 32.616 32.500 -0.042 0.000 0.713 72 K HN 0.193 nan 8.250 nan 0.000 0.439 73 E N 0.951 121.113 120.200 -0.063 0.000 2.118 73 E HA -0.210 4.150 4.350 0.016 0.000 0.195 73 E C 2.018 178.605 176.600 -0.021 0.000 0.992 73 E CA 0.800 57.175 56.400 -0.042 0.000 0.804 73 E CB -0.250 29.422 29.700 -0.046 0.000 0.741 73 E HN 0.233 nan 8.360 nan 0.000 0.458 74 L N 0.913 122.117 121.223 -0.032 0.000 2.056 74 L HA -0.081 4.269 4.340 0.016 0.000 0.207 74 L C 2.227 179.111 176.870 0.023 0.000 1.078 74 L CA 1.195 56.047 54.840 0.020 0.000 0.749 74 L CB -0.422 41.629 42.059 -0.012 0.000 0.901 74 L HN 0.026 nan 8.230 nan 0.000 0.433 75 I N -0.959 119.610 120.570 -0.002 0.000 2.163 75 I HA -0.354 3.826 4.170 0.016 0.000 0.243 75 I C 2.221 178.294 176.117 -0.074 0.000 1.085 75 I CA 1.811 63.101 61.300 -0.017 0.000 1.347 75 I CB -0.666 37.351 38.000 0.028 0.000 1.044 75 I HN 0.272 nan 8.210 nan 0.000 0.408 76 T N 1.287 115.809 114.554 -0.054 0.000 2.699 76 T HA -0.185 4.175 4.350 0.016 0.000 0.268 76 T C 1.901 176.537 174.700 -0.106 0.000 1.036 76 T CA 1.413 63.470 62.100 -0.072 0.000 1.147 76 T CB -0.360 68.479 68.868 -0.048 0.000 0.862 76 T HN 0.262 nan 8.240 nan 0.000 0.446 77 L N 0.568 121.763 121.223 -0.048 0.000 2.056 77 L HA -0.059 4.291 4.340 0.016 0.000 0.207 77 L C 3.073 179.821 176.870 -0.203 0.000 1.078 77 L CA 1.163 56.024 54.840 0.034 0.000 0.749 77 L CB -0.717 41.504 42.059 0.271 0.000 0.901 77 L HN 0.247 nan 8.230 nan 0.000 0.433 78 A N 0.301 122.803 122.820 -0.530 0.000 1.902 78 A HA -0.198 4.132 4.320 0.016 0.000 0.217 78 A C 2.346 179.539 177.584 -0.651 0.000 1.181 78 A CA 1.578 52.851 52.037 -1.274 0.000 0.623 78 A CB -0.293 18.231 19.000 -0.793 0.000 0.818 78 A HN 0.322 nan 8.150 nan 0.000 0.443 79 K N -0.887 119.310 120.400 -0.338 0.000 2.025 79 K HA -0.134 4.196 4.320 0.016 0.000 0.207 79 K C 2.215 178.698 176.600 -0.195 0.000 1.049 79 K CA 1.235 57.398 56.287 -0.207 0.000 0.933 79 K CB -0.676 31.743 32.500 -0.136 0.000 0.714 79 K HN 0.587 nan 8.250 nan 0.000 0.438 80 C N 1.407 120.562 119.300 -0.242 0.000 2.413 80 C HA -0.133 4.337 4.460 0.016 0.000 0.277 80 C C 2.467 177.291 174.990 -0.278 0.000 1.228 80 C CA 0.910 59.744 59.018 -0.307 0.000 1.731 80 C CB -0.936 26.522 27.740 -0.469 0.000 2.042 80 C HN 0.426 nan 8.230 nan 0.000 0.468 81 H N -0.093 118.953 119.070 -0.040 0.000 2.553 81 H HA 0.207 4.773 4.556 0.016 0.000 0.265 81 H C 0.335 175.704 175.328 0.068 0.000 0.964 81 H CA 0.802 56.892 56.048 0.069 0.000 1.156 81 H CB -0.316 29.602 29.762 0.261 0.000 1.411 81 H HN 0.656 nan 8.280 nan 0.000 0.558 82 E N 0.157 120.366 120.200 0.014 0.000 2.484 82 E HA -0.179 4.181 4.350 0.016 0.000 0.181 82 E C -1.162 175.511 176.600 0.122 0.000 1.458 82 E CA 0.273 56.676 56.400 0.004 0.000 0.667 82 E CB -1.758 27.966 29.700 0.041 0.000 1.125 82 E HN 0.369 nan 8.360 nan 0.000 0.384 83 F N -1.401 118.584 119.950 0.058 0.000 2.613 83 F HA 0.676 5.213 4.527 0.016 0.000 0.310 83 F C -0.394 175.441 175.800 0.057 0.000 1.085 83 F CA -1.527 56.501 58.000 0.046 0.000 0.945 83 F CB 0.994 40.021 39.000 0.046 0.000 1.298 83 F HN -0.095 nan 8.300 nan 0.000 0.455 84 L N 2.540 123.922 121.223 0.264 0.000 2.456 84 L HA 0.499 4.848 4.340 0.016 0.000 0.257 84 L C -0.267 176.803 176.870 0.333 0.000 1.162 84 L CA -0.872 54.087 54.840 0.198 0.000 0.808 84 L CB 1.427 43.564 42.059 0.130 0.000 1.136 84 L HN 0.632 nan 8.230 nan 0.000 0.466 85 I N 1.529 122.269 120.570 0.284 0.000 2.378 85 I HA 0.264 4.444 4.170 0.016 0.000 0.291 85 I C -0.920 175.418 176.117 0.369 0.000 0.992 85 I CA -0.321 61.195 61.300 0.360 0.000 1.154 85 I CB 1.831 40.066 38.000 0.391 0.000 1.315 85 I HN 0.294 nan 8.210 nan 0.000 0.448 86 F N 6.898 126.938 119.950 0.151 0.000 2.445 86 F HA 0.465 5.001 4.527 0.015 0.000 0.348 86 F C -0.349 175.490 175.800 0.065 0.000 1.125 86 F CA -1.479 56.560 58.000 0.065 0.000 0.983 86 F CB 1.213 40.215 39.000 0.003 0.000 1.198 86 F HN 0.387 nan 8.300 nan 0.000 0.436 87 E N 3.964 124.334 120.200 0.284 0.000 2.115 87 E HA 0.172 4.532 4.350 0.016 0.000 0.282 87 E C -1.038 175.454 176.600 -0.180 0.000 0.987 87 E CA -0.155 56.265 56.400 0.033 0.000 0.797 87 E CB 0.730 30.491 29.700 0.100 0.000 1.086 87 E HN 0.487 nan 8.360 nan 0.000 0.397 88 D N 3.872 123.956 120.400 -0.527 0.000 2.713 88 D HA 0.068 4.718 4.640 0.016 0.000 0.229 88 D C 0.684 176.850 176.300 -0.223 0.000 1.136 88 D CA -0.120 53.537 54.000 -0.572 0.000 1.010 88 D CB 0.038 40.267 40.800 -0.953 0.000 1.084 88 D HN 0.387 nan 8.370 nan 0.000 0.495 89 R N 1.863 122.228 120.500 -0.225 0.000 2.200 89 R HA 0.088 4.438 4.340 0.016 0.000 0.208 89 R C 0.382 176.461 176.300 -0.369 0.000 1.033 89 R CA 0.434 56.305 56.100 -0.382 0.000 1.000 89 R CB -0.226 29.593 30.300 -0.801 0.000 0.906 89 R HN 0.101 nan 8.270 nan 0.000 0.462 90 K N 0.973 121.229 120.400 -0.241 0.000 3.451 90 K HA -0.197 4.133 4.320 0.016 0.000 0.273 90 K C -1.026 175.522 176.600 -0.086 0.000 0.944 90 K CA 0.467 56.652 56.287 -0.170 0.000 0.734 90 K CB -1.894 30.524 32.500 -0.138 0.000 1.437 90 K HN 0.133 nan 8.250 nan 0.000 0.454 91 F N 0.582 120.520 119.950 -0.020 0.000 2.623 91 F HA -0.057 4.479 4.527 0.015 0.000 0.386 91 F C 1.375 177.212 175.800 0.062 0.000 1.068 91 F CA 1.042 59.047 58.000 0.008 0.000 1.265 91 F CB 0.539 39.512 39.000 -0.045 0.000 1.026 91 F HN 0.369 nan 8.300 nan 0.000 0.568 92 A N 2.013 124.985 122.820 0.253 0.000 2.816 92 A HA 0.245 4.575 4.320 0.016 0.000 0.208 92 A C -0.560 177.107 177.584 0.138 0.000 0.896 92 A CA -0.437 51.725 52.037 0.209 0.000 1.183 92 A CB -0.222 18.925 19.000 0.245 0.000 1.249 92 A HN 0.604 nan 8.150 nan 0.000 0.484 93 D N -0.012 120.469 120.400 0.136 0.000 2.654 93 D HA 0.513 5.163 4.640 0.016 0.000 0.255 93 D C 0.484 176.826 176.300 0.069 0.000 1.101 93 D CA -0.413 53.644 54.000 0.095 0.000 1.116 93 D CB 1.610 42.473 40.800 0.105 0.000 1.348 93 D HN 0.468 nan 8.370 nan 0.000 0.609 94 I N -1.335 119.265 120.570 0.049 0.000 2.892 94 I HA 0.246 4.426 4.170 0.016 0.000 0.287 94 I C 1.479 177.609 176.117 0.022 0.000 1.205 94 I CA -0.171 61.147 61.300 0.030 0.000 1.409 94 I CB 0.437 38.451 38.000 0.023 0.000 1.367 94 I HN 0.388 nan 8.210 nan 0.000 0.597 95 G N 3.478 112.279 108.800 0.002 0.000 2.469 95 G HA2 -0.376 3.594 3.960 0.016 0.000 0.219 95 G HA3 -0.376 3.594 3.960 0.016 0.000 0.219 95 G C 1.280 176.173 174.900 -0.011 0.000 1.150 95 G CA 1.474 46.564 45.100 -0.017 0.000 0.763 95 G HN 0.883 nan 8.290 nan 0.000 0.561 96 N N -0.226 118.473 118.700 -0.000 0.000 2.166 96 N HA -0.075 4.674 4.740 0.016 0.000 0.186 96 N C 2.254 177.774 175.510 0.017 0.000 1.019 96 N CA 1.920 54.972 53.050 0.003 0.000 0.856 96 N CB -0.203 38.287 38.487 0.006 0.000 0.993 96 N HN 0.265 nan 8.380 nan 0.000 0.426 97 T N -0.398 114.175 114.554 0.032 0.000 2.770 97 T HA -0.081 4.279 4.350 0.016 0.000 0.258 97 T C 2.028 176.777 174.700 0.082 0.000 1.039 97 T CA 1.438 63.572 62.100 0.056 0.000 1.143 97 T CB -0.553 68.353 68.868 0.065 0.000 0.866 97 T HN 0.272 nan 8.240 nan 0.000 0.428 98 V N 0.899 120.860 119.914 0.077 0.000 2.469 98 V HA -0.143 3.987 4.120 0.016 0.000 0.251 98 V C 2.285 178.375 176.094 -0.006 0.000 1.064 98 V CA 1.738 64.085 62.300 0.078 0.000 1.066 98 V CB -0.809 31.015 31.823 0.002 0.000 0.667 98 V HN 0.325 nan 8.190 nan 0.000 0.461 99 K N 0.651 121.044 120.400 -0.013 0.000 2.044 99 K HA -0.250 4.080 4.320 0.016 0.000 0.210 99 K C 2.334 178.953 176.600 0.031 0.000 1.049 99 K CA 2.427 58.710 56.287 -0.008 0.000 0.927 99 K CB -0.202 32.284 32.500 -0.023 0.000 0.713 99 K HN 0.605 nan 8.250 nan 0.000 0.443 100 K N 0.244 120.674 120.400 0.049 0.000 2.057 100 K HA -0.147 4.183 4.320 0.016 0.000 0.206 100 K C 2.274 178.948 176.600 0.123 0.000 1.050 100 K CA 1.377 57.702 56.287 0.063 0.000 0.935 100 K CB -0.080 32.452 32.500 0.053 0.000 0.715 100 K HN 0.268 nan 8.250 nan 0.000 0.439 101 Q N -0.373 119.542 119.800 0.191 0.000 2.181 101 Q HA -0.201 4.149 4.340 0.016 0.000 0.205 101 Q C 1.841 178.132 176.000 0.485 0.000 0.980 101 Q CA 1.400 57.400 55.803 0.328 0.000 0.862 101 Q CB -0.124 28.873 28.738 0.433 0.000 0.905 101 Q HN 0.341 nan 8.270 nan 0.000 0.429 102 Y N 0.939 121.357 120.300 0.196 0.000 2.269 102 Y HA -0.040 4.521 4.550 0.018 0.000 0.294 102 Y C 1.966 177.902 175.900 0.060 0.000 1.120 102 Y CA 1.268 59.437 58.100 0.114 0.000 1.159 102 Y CB 0.044 38.309 38.460 -0.324 0.000 1.024 102 Y HN 0.045 nan 8.280 nan 0.000 0.532 103 E N -0.356 119.841 120.200 -0.006 0.000 2.122 103 E HA 0.126 4.486 4.350 0.016 0.000 0.190 103 E C 1.306 177.909 176.600 0.005 0.000 0.977 103 E CA 0.663 57.000 56.400 -0.106 0.000 0.820 103 E CB -0.197 29.436 29.700 -0.111 0.000 0.770 103 E HN 0.445 nan 8.360 nan 0.000 0.462 104 G N -0.831 108.006 108.800 0.062 0.000 2.890 104 G HA2 0.506 4.476 3.960 0.016 0.000 0.189 104 G HA3 0.506 4.476 3.960 0.016 0.000 0.189 104 G C 0.281 175.231 174.900 0.083 0.000 1.342 104 G CA -0.211 44.927 45.100 0.064 0.000 1.026 104 G HN 0.504 nan 8.290 nan 0.000 0.579 105 G N -1.149 107.676 108.800 0.041 0.000 2.645 105 G HA2 -0.154 3.816 3.960 0.016 0.000 0.246 105 G HA3 -0.154 3.816 3.960 0.016 0.000 0.246 105 G C 0.752 175.642 174.900 -0.017 0.000 1.322 105 G CA 0.130 45.222 45.100 -0.013 0.000 0.898 105 G HN 0.760 nan 8.290 nan 0.000 0.573 106 I N -0.208 120.273 120.570 -0.149 0.000 2.439 106 I HA 0.076 4.256 4.170 0.016 0.000 0.251 106 I C 2.676 178.853 176.117 0.100 0.000 1.139 106 I CA 1.270 62.516 61.300 -0.090 0.000 1.438 106 I CB -1.310 36.539 38.000 -0.252 0.000 1.085 106 I HN 0.393 nan 8.210 nan 0.000 0.427 107 F N 1.452 121.475 119.950 0.121 0.000 2.293 107 F HA 0.057 4.593 4.527 0.016 0.000 0.297 107 F C 1.274 177.359 175.800 0.474 0.000 1.089 107 F CA -0.223 57.888 58.000 0.186 0.000 1.377 107 F CB -0.774 38.248 39.000 0.036 0.000 1.051 107 F HN 0.032 nan 8.300 nan 0.000 0.511 108 K N 0.657 121.316 120.400 0.431 0.000 3.311 108 K HA -0.249 4.081 4.320 0.016 0.000 0.270 108 K C 1.045 177.717 176.600 0.120 0.000 0.927 108 K CA 0.123 56.570 56.287 0.267 0.000 0.706 108 K CB -1.739 30.916 32.500 0.257 0.000 1.418 108 K HN 0.356 nan 8.250 nan 0.000 0.459 109 I N 0.134 120.730 120.570 0.042 0.000 2.194 109 I HA -0.342 3.838 4.170 0.016 0.000 0.246 109 I C 2.502 178.252 176.117 -0.612 0.000 1.093 109 I CA 1.806 62.838 61.300 -0.447 0.000 1.355 109 I CB -0.273 37.722 38.000 -0.008 0.000 1.046 109 I HN 0.569 nan 8.210 nan 0.000 0.413 110 A N 0.507 123.119 122.820 -0.346 0.000 2.024 110 A HA -0.237 4.093 4.320 0.016 0.000 0.220 110 A C 2.446 179.865 177.584 -0.275 0.000 1.164 110 A CA 2.063 53.816 52.037 -0.474 0.000 0.643 110 A CB -0.790 17.675 19.000 -0.892 0.000 0.806 110 A HN 0.558 nan 8.150 nan 0.000 0.451 111 S N -0.995 114.581 115.700 -0.206 0.000 2.474 111 S HA -0.105 4.375 4.470 0.016 0.000 0.235 111 S C 1.488 176.156 174.600 0.114 0.000 0.997 111 S CA 1.055 59.249 58.200 -0.010 0.000 0.949 111 S CB -0.565 62.707 63.200 0.119 0.000 0.766 111 S HN 0.995 nan 8.310 nan 0.000 0.517 112 W N -0.396 120.978 121.300 0.122 0.000 2.413 112 W HA 0.642 5.313 4.660 0.017 0.000 0.288 112 W C -0.016 176.587 176.519 0.140 0.000 0.958 112 W CA -0.259 57.158 57.345 0.119 0.000 1.333 112 W CB -0.011 29.525 29.460 0.126 0.000 1.002 112 W HN 0.319 nan 8.180 nan 0.000 0.562 113 A N 2.766 125.503 122.820 -0.138 0.000 2.260 113 A HA 0.270 4.600 4.320 0.016 0.000 0.312 113 A C 0.977 178.623 177.584 0.103 0.000 1.321 113 A CA -0.137 51.902 52.037 0.003 0.000 0.928 113 A CB 0.426 19.274 19.000 -0.252 0.000 1.158 113 A HN 0.120 nan 8.150 nan 0.000 0.542 114 D N 1.728 122.220 120.400 0.153 0.000 2.123 114 D HA -0.078 4.571 4.640 0.016 0.000 0.196 114 D C 0.320 176.665 176.300 0.075 0.000 0.992 114 D CA 1.575 55.646 54.000 0.119 0.000 0.833 114 D CB 0.132 40.998 40.800 0.110 0.000 0.954 114 D HN 0.512 nan 8.370 nan 0.000 0.455 115 L N 0.163 121.424 121.223 0.063 0.000 2.370 115 L HA 0.400 4.750 4.340 0.016 0.000 0.266 115 L C -0.186 176.727 176.870 0.072 0.000 1.002 115 L CA -0.892 53.907 54.840 -0.067 0.000 0.818 115 L CB 2.701 44.578 42.059 -0.303 0.000 1.325 115 L HN -0.210 nan 8.230 nan 0.000 0.418 116 V N -0.671 119.216 119.914 -0.044 0.000 3.156 116 V HA 0.699 4.829 4.120 0.016 0.000 0.311 116 V C -1.092 175.006 176.094 0.008 0.000 1.208 116 V CA -0.817 61.550 62.300 0.113 0.000 1.063 116 V CB 1.974 33.840 31.823 0.073 0.000 1.098 116 V HN 0.975 nan 8.190 nan 0.000 0.452 117 N N 0.118 118.919 118.700 0.167 0.000 2.405 117 N HA 0.895 5.645 4.740 0.016 0.000 0.285 117 N C -0.885 174.668 175.510 0.072 0.000 1.262 117 N CA -0.564 52.512 53.050 0.044 0.000 0.773 117 N CB 2.563 41.119 38.487 0.115 0.000 1.490 117 N HN 1.305 nan 8.380 nan 0.000 0.486 118 A N 0.395 123.200 122.820 -0.024 0.000 2.549 118 A HA 0.416 4.746 4.320 0.016 0.000 0.297 118 A C -1.485 176.078 177.584 -0.034 0.000 1.061 118 A CA -0.701 51.347 52.037 0.019 0.000 0.690 118 A CB 1.079 20.107 19.000 0.046 0.000 1.287 118 A HN 0.765 nan 8.150 nan 0.000 0.402 119 H N 1.070 120.193 119.070 0.089 0.000 2.629 119 H HA 0.282 4.848 4.556 0.017 0.000 0.357 119 H C 1.394 176.759 175.328 0.062 0.000 1.121 119 H CA 0.922 57.033 56.048 0.105 0.000 1.406 119 H CB 1.759 31.595 29.762 0.123 0.000 1.456 119 H HN 0.648 nan 8.280 nan 0.000 0.579 120 V N 0.860 120.882 119.914 0.181 0.000 3.650 120 V HA -0.012 4.118 4.120 0.016 0.000 0.271 120 V C 2.106 178.161 176.094 -0.065 0.000 1.281 120 V CA 0.406 62.694 62.300 -0.020 0.000 1.120 120 V CB -0.417 31.308 31.823 -0.163 0.000 0.856 120 V HN 0.464 nan 8.190 nan 0.000 0.443 121 V N 2.472 122.417 119.914 0.052 0.000 2.313 121 V HA -0.182 3.948 4.120 0.016 0.000 0.253 121 V C 0.633 176.752 176.094 0.041 0.000 1.070 121 V CA 3.247 65.600 62.300 0.088 0.000 1.057 121 V CB -1.149 30.782 31.823 0.178 0.000 0.653 121 V HN 0.656 nan 8.190 nan 0.000 0.450 122 P HA 0.239 nan 4.420 nan 0.000 0.234 122 P C 0.648 177.950 177.300 0.004 0.000 1.167 122 P CA 1.270 64.386 63.100 0.027 0.000 0.763 122 P CB -0.486 31.237 31.700 0.038 0.000 0.835 123 G N -0.164 108.626 108.800 -0.017 0.000 2.685 123 G HA2 -0.177 3.792 3.960 0.016 0.000 0.387 123 G HA3 -0.177 3.792 3.960 0.016 0.000 0.387 123 G C 0.869 175.749 174.900 -0.033 0.000 1.324 123 G CA -0.051 45.034 45.100 -0.026 0.000 0.878 123 G HN 0.224 nan 8.290 nan 0.000 0.527 124 S N -0.579 115.103 115.700 -0.029 0.000 2.507 124 S HA 0.140 4.620 4.470 0.016 0.000 0.235 124 S C 2.548 177.089 174.600 -0.099 0.000 0.988 124 S CA 1.593 59.752 58.200 -0.068 0.000 0.944 124 S CB -0.331 62.886 63.200 0.029 0.000 0.762 124 S HN 2.242 nan 8.310 nan 0.000 0.526 125 G N 1.494 110.266 108.800 -0.047 0.000 2.469 125 G HA2 -0.210 3.759 3.960 0.016 0.000 0.220 125 G HA3 -0.210 3.759 3.960 0.016 0.000 0.220 125 G C 1.420 176.286 174.900 -0.057 0.000 1.136 125 G CA 0.920 45.995 45.100 -0.041 0.000 0.759 125 G HN 0.521 nan 8.290 nan 0.000 0.562 126 V N 0.298 120.182 119.914 -0.051 0.000 2.407 126 V HA -0.149 3.981 4.120 0.016 0.000 0.248 126 V C 2.935 178.978 176.094 -0.086 0.000 1.055 126 V CA 2.055 64.330 62.300 -0.043 0.000 1.049 126 V CB -0.156 31.669 31.823 0.003 0.000 0.662 126 V HN 0.221 nan 8.190 nan 0.000 0.455 127 V N -0.053 119.781 119.914 -0.133 0.000 2.323 127 V HA -0.211 3.918 4.120 0.016 0.000 0.244 127 V C 2.459 178.464 176.094 -0.148 0.000 1.041 127 V CA 2.319 64.528 62.300 -0.152 0.000 1.025 127 V CB -0.784 30.831 31.823 -0.346 0.000 0.656 127 V HN 0.523 nan 8.190 nan 0.000 0.451 128 K N 0.664 120.955 120.400 -0.181 0.000 2.032 128 K HA -0.135 4.195 4.320 0.016 0.000 0.209 128 K C 2.273 178.803 176.600 -0.116 0.000 1.048 128 K CA 1.663 57.882 56.287 -0.113 0.000 0.927 128 K CB -0.785 31.679 32.500 -0.059 0.000 0.712 128 K HN 0.536 nan 8.250 nan 0.000 0.441 129 G N 1.375 110.114 108.800 -0.100 0.000 2.421 129 G HA2 -0.237 3.733 3.960 0.016 0.000 0.216 129 G HA3 -0.237 3.733 3.960 0.016 0.000 0.216 129 G C 1.501 176.325 174.900 -0.126 0.000 1.171 129 G CA 0.749 45.792 45.100 -0.095 0.000 0.775 129 G HN 0.092 nan 8.290 nan 0.000 0.543 130 L N -0.195 120.936 121.223 -0.154 0.000 2.046 130 L HA -0.148 4.202 4.340 0.016 0.000 0.208 130 L C 3.130 179.820 176.870 -0.299 0.000 1.077 130 L CA 1.310 56.060 54.840 -0.150 0.000 0.747 130 L CB -0.518 41.429 42.059 -0.186 0.000 0.896 130 L HN 0.264 nan 8.230 nan 0.000 0.432 131 Q N -0.120 119.342 119.800 -0.564 0.000 2.152 131 Q HA -0.258 4.092 4.340 0.016 0.000 0.206 131 Q C 2.067 177.759 176.000 -0.513 0.000 0.985 131 Q CA 1.653 56.891 55.803 -0.943 0.000 0.863 131 Q CB -0.097 28.340 28.738 -0.503 0.000 0.904 131 Q HN 0.549 nan 8.270 nan 0.000 0.422 132 E N -0.542 119.485 120.200 -0.288 0.000 2.268 132 E HA -0.137 4.223 4.350 0.016 0.000 0.195 132 E C 1.808 178.296 176.600 -0.186 0.000 0.995 132 E CA 1.051 57.336 56.400 -0.192 0.000 0.836 132 E CB 0.252 29.876 29.700 -0.127 0.000 0.763 132 E HN 0.191 nan 8.360 nan 0.000 0.491 133 V N -0.083 119.711 119.914 -0.200 0.000 2.492 133 V HA -0.002 4.128 4.120 0.016 0.000 0.241 133 V C 2.280 178.223 176.094 -0.252 0.000 1.041 133 V CA 1.540 63.701 62.300 -0.230 0.000 1.057 133 V CB -0.424 31.219 31.823 -0.301 0.000 0.711 133 V HN 0.314 nan 8.190 nan 0.000 0.468 134 G N 0.036 108.715 108.800 -0.201 0.000 2.408 134 G HA2 -0.152 3.818 3.960 0.016 0.000 0.217 134 G HA3 -0.152 3.818 3.960 0.016 0.000 0.217 134 G C 1.605 176.449 174.900 -0.095 0.000 1.150 134 G CA 0.767 45.852 45.100 -0.024 0.000 0.776 134 G HN 0.398 nan 8.290 nan 0.000 0.542 135 L N 0.848 121.885 121.223 -0.311 0.000 1.994 135 L HA -0.048 4.302 4.340 0.016 0.000 0.208 135 L C 0.195 176.909 176.870 -0.259 0.000 1.071 135 L CA 1.254 55.973 54.840 -0.201 0.000 0.745 135 L CB -1.108 40.820 42.059 -0.219 0.000 0.892 135 L HN 0.173 nan 8.230 nan 0.000 0.431 136 P HA -0.149 nan 4.420 nan 0.000 0.218 136 P C 1.524 178.743 177.300 -0.135 0.000 1.149 136 P CA 1.350 64.325 63.100 -0.207 0.000 0.817 136 P CB 0.064 31.693 31.700 -0.118 0.000 0.785 137 L N -2.480 118.714 121.223 -0.050 0.000 2.627 137 L HA 0.097 4.447 4.340 0.016 0.000 0.232 137 L C 0.001 177.026 176.870 0.259 0.000 1.150 137 L CA 0.041 54.951 54.840 0.117 0.000 0.917 137 L CB -1.285 40.773 42.059 -0.003 0.000 1.104 137 L HN 0.152 nan 8.230 nan 0.000 0.445 138 H N -1.224 117.890 119.070 0.073 0.000 2.839 138 H HA -0.130 4.436 4.556 0.017 0.000 0.298 138 H C 0.185 175.639 175.328 0.210 0.000 1.224 138 H CA 0.170 56.288 56.048 0.117 0.000 1.144 138 H CB -1.391 28.406 29.762 0.058 0.000 1.372 138 H HN 0.201 nan 8.280 nan 0.000 0.408 139 R N 0.271 120.974 120.500 0.340 0.000 2.607 139 R HA 0.799 5.149 4.340 0.016 0.000 0.261 139 R C 1.077 177.575 176.300 0.331 0.000 1.051 139 R CA -0.130 56.175 56.100 0.343 0.000 1.110 139 R CB 1.141 31.679 30.300 0.398 0.000 1.158 139 R HN 0.304 nan 8.270 nan 0.000 0.543 140 G N -1.066 107.726 108.800 -0.013 0.000 2.600 140 G HA2 0.526 4.496 3.960 0.016 0.000 0.303 140 G HA3 0.526 4.496 3.960 0.016 0.000 0.303 140 G C -1.315 173.145 174.900 -0.734 0.000 1.253 140 G CA -0.315 44.469 45.100 -0.526 0.000 0.974 140 G HN 0.559 nan 8.290 nan 0.000 0.483 141 C N 0.375 119.040 119.300 -1.059 0.000 2.626 141 C HA 0.802 5.272 4.460 0.016 0.000 0.310 141 C C -0.577 174.011 174.990 -0.670 0.000 1.191 141 C CA -0.695 57.781 59.018 -0.904 0.000 1.517 141 C CB 0.217 27.229 27.740 -1.214 0.000 2.102 141 C HN 0.619 nan 8.230 nan 0.000 0.479 142 L N 5.417 126.321 121.223 -0.532 0.000 2.329 142 L HA 0.614 4.964 4.340 0.016 0.000 0.279 142 L C -0.535 176.129 176.870 -0.345 0.000 1.014 142 L CA -0.495 54.055 54.840 -0.484 0.000 0.814 142 L CB 1.374 43.147 42.059 -0.477 0.000 1.257 142 L HN 0.486 nan 8.230 nan 0.000 0.424 143 L N 3.850 124.863 121.223 -0.351 0.000 2.322 143 L HA 0.502 4.851 4.340 0.016 0.000 0.279 143 L C -0.299 176.588 176.870 0.029 0.000 1.036 143 L CA -0.660 54.088 54.840 -0.154 0.000 0.807 143 L CB 2.165 44.128 42.059 -0.159 0.000 1.226 143 L HN 0.499 nan 8.230 nan 0.000 0.433 144 I N 2.525 123.130 120.570 0.058 0.000 2.278 144 I HA 0.130 4.310 4.170 0.016 0.000 0.296 144 I C 0.994 177.251 176.117 0.234 0.000 1.121 144 I CA 0.161 61.528 61.300 0.111 0.000 1.267 144 I CB 1.330 39.329 38.000 -0.002 0.000 1.447 144 I HN 0.782 nan 8.210 nan 0.000 0.509 145 A N 5.506 128.458 122.820 0.219 0.000 2.044 145 A HA 0.216 4.546 4.320 0.016 0.000 0.213 145 A C 0.697 178.384 177.584 0.171 0.000 1.169 145 A CA 0.663 52.812 52.037 0.187 0.000 0.724 145 A CB 0.210 19.227 19.000 0.028 0.000 0.840 145 A HN 0.663 nan 8.150 nan 0.000 0.463 146 E N -1.271 119.007 120.200 0.130 0.000 2.408 146 E HA 0.625 4.985 4.350 0.016 0.000 0.275 146 E C -1.385 175.264 176.600 0.082 0.000 0.935 146 E CA -0.579 55.871 56.400 0.084 0.000 0.775 146 E CB 1.887 31.616 29.700 0.049 0.000 1.277 146 E HN 0.249 nan 8.360 nan 0.000 0.455 147 M N 0.825 120.453 119.600 0.046 0.000 2.602 147 M HA 0.231 4.721 4.480 0.016 0.000 0.312 147 M C 0.839 177.146 176.300 0.012 0.000 1.181 147 M CA -0.680 54.645 55.300 0.041 0.000 0.910 147 M CB 2.006 34.631 32.600 0.042 0.000 1.723 147 M HN 0.645 nan 8.290 nan 0.000 0.459 148 S N -0.600 115.104 115.700 0.007 0.000 2.522 148 S HA 0.027 4.507 4.470 0.016 0.000 0.227 148 S C 0.652 175.221 174.600 -0.052 0.000 0.986 148 S CA 0.123 58.312 58.200 -0.018 0.000 0.929 148 S CB -0.404 62.786 63.200 -0.018 0.000 0.769 148 S HN 0.727 nan 8.310 nan 0.000 0.529 149 S N 1.956 117.627 115.700 -0.047 0.000 2.646 149 S HA 0.500 4.980 4.470 0.016 0.000 0.276 149 S C 0.131 174.696 174.600 -0.059 0.000 1.222 149 S CA -0.300 57.861 58.200 -0.064 0.000 1.014 149 S CB 0.851 64.019 63.200 -0.054 0.000 0.991 149 S HN 0.475 nan 8.310 nan 0.000 0.533 150 T N -1.290 113.227 114.554 -0.063 0.000 2.851 150 T HA 0.501 4.861 4.350 0.016 0.000 0.298 150 T C 1.310 175.980 174.700 -0.049 0.000 0.977 150 T CA 0.266 62.334 62.100 -0.052 0.000 1.126 150 T CB -0.125 68.713 68.868 -0.049 0.000 0.916 150 T HN 2.110 nan 8.240 nan 0.000 0.529 151 G N 2.493 111.264 108.800 -0.048 0.000 2.157 151 G HA2 -0.284 3.685 3.960 0.016 0.000 0.248 151 G HA3 -0.284 3.685 3.960 0.016 0.000 0.248 151 G C 0.322 175.182 174.900 -0.066 0.000 0.979 151 G CA 0.275 45.344 45.100 -0.051 0.000 0.650 151 G HN 1.517 nan 8.290 nan 0.000 0.529 152 S N -0.269 115.389 115.700 -0.069 0.000 2.702 152 S HA 0.206 4.686 4.470 0.016 0.000 0.314 152 S C 1.690 176.216 174.600 -0.125 0.000 1.244 152 S CA 0.385 58.530 58.200 -0.091 0.000 1.058 152 S CB 0.138 63.296 63.200 -0.070 0.000 0.783 152 S HN 0.552 nan 8.310 nan 0.000 0.503 153 L N 4.042 125.149 121.223 -0.193 0.000 2.591 153 L HA 0.212 4.562 4.340 0.016 0.000 0.228 153 L C 1.515 178.136 176.870 -0.415 0.000 1.133 153 L CA 0.120 54.807 54.840 -0.255 0.000 0.880 153 L CB -0.440 41.458 42.059 -0.269 0.000 1.033 153 L HN 0.773 nan 8.230 nan 0.000 0.450 154 A N 1.126 123.706 122.820 -0.400 0.000 3.056 154 A HA 0.425 4.755 4.320 0.016 0.000 0.274 154 A C 0.456 178.001 177.584 -0.065 0.000 1.661 154 A CA -0.079 51.731 52.037 -0.378 0.000 1.363 154 A CB -0.850 18.063 19.000 -0.145 0.000 1.139 154 A HN 0.318 nan 8.150 nan 0.000 0.598 155 T N -3.067 111.468 114.554 -0.032 0.000 2.865 155 T HA 0.753 5.113 4.350 0.016 0.000 0.294 155 T C 0.887 175.628 174.700 0.068 0.000 1.119 155 T CA 0.102 62.214 62.100 0.020 0.000 1.007 155 T CB 1.148 70.007 68.868 -0.015 0.000 1.225 155 T HN 1.921 nan 8.240 nan 0.000 0.515 156 G N 1.582 110.410 108.800 0.046 0.000 2.685 156 G HA2 -0.358 3.612 3.960 0.016 0.000 0.329 156 G HA3 -0.358 3.612 3.960 0.016 0.000 0.329 156 G C 0.634 175.575 174.900 0.068 0.000 1.271 156 G CA 0.978 46.106 45.100 0.047 0.000 1.003 156 G HN 0.859 nan 8.290 nan 0.000 0.549 157 D N -0.606 119.838 120.400 0.073 0.000 2.219 157 D HA -0.034 4.616 4.640 0.016 0.000 0.205 157 D C 1.868 178.221 176.300 0.088 0.000 0.970 157 D CA 1.578 55.617 54.000 0.065 0.000 0.851 157 D CB -0.103 40.729 40.800 0.052 0.000 0.943 157 D HN 0.484 nan 8.370 nan 0.000 0.488 158 Y N 1.901 122.205 120.300 0.005 0.000 2.145 158 Y HA -0.248 4.304 4.550 0.002 0.000 0.286 158 Y C 2.412 178.319 175.900 0.012 0.000 1.145 158 Y CA 1.889 59.996 58.100 0.012 0.000 1.148 158 Y CB -0.283 38.183 38.460 0.010 0.000 0.981 158 Y HN -0.127 nan 8.280 nan 0.000 0.507 159 T N 0.726 115.425 114.554 0.241 0.000 2.652 159 T HA -0.226 4.134 4.350 0.016 0.000 0.267 159 T C 1.832 176.538 174.700 0.010 0.000 1.039 159 T CA 1.962 64.131 62.100 0.115 0.000 1.153 159 T CB -0.320 68.588 68.868 0.067 0.000 0.863 159 T HN 0.339 nan 8.240 nan 0.000 0.428 160 R N 1.044 121.549 120.500 0.009 0.000 2.091 160 R HA -0.031 4.319 4.340 0.016 0.000 0.238 160 R C 2.831 179.123 176.300 -0.013 0.000 1.136 160 R CA 1.341 57.437 56.100 -0.007 0.000 0.959 160 R CB -0.551 29.753 30.300 0.006 0.000 0.856 160 R HN 0.396 nan 8.270 nan 0.000 0.437 161 A N 1.252 124.049 122.820 -0.037 0.000 1.933 161 A HA -0.108 4.222 4.320 0.016 0.000 0.218 161 A C 2.385 179.927 177.584 -0.069 0.000 1.175 161 A CA 1.626 53.622 52.037 -0.068 0.000 0.628 161 A CB -0.592 18.330 19.000 -0.131 0.000 0.814 161 A HN 0.406 nan 8.150 nan 0.000 0.444 162 A N -0.566 122.204 122.820 -0.083 0.000 1.902 162 A HA -0.015 4.315 4.320 0.016 0.000 0.217 162 A C 2.228 179.892 177.584 0.133 0.000 1.181 162 A CA 1.816 53.856 52.037 0.004 0.000 0.623 162 A CB -0.902 18.129 19.000 0.052 0.000 0.818 162 A HN 0.385 nan 8.150 nan 0.000 0.443 163 V N 0.027 119.979 119.914 0.064 0.000 2.358 163 V HA -0.265 3.865 4.120 0.016 0.000 0.246 163 V C 2.629 178.814 176.094 0.152 0.000 1.047 163 V CA 2.204 64.565 62.300 0.102 0.000 1.035 163 V CB -0.819 30.966 31.823 -0.064 0.000 0.658 163 V HN 0.533 nan 8.190 nan 0.000 0.452 164 R N -0.659 119.896 120.500 0.092 0.000 2.091 164 R HA -0.184 4.166 4.340 0.016 0.000 0.238 164 R C 2.322 178.691 176.300 0.114 0.000 1.136 164 R CA 1.984 58.140 56.100 0.093 0.000 0.959 164 R CB -0.382 29.951 30.300 0.056 0.000 0.856 164 R HN 0.459 nan 8.270 nan 0.000 0.437 165 M N 0.135 119.799 119.600 0.105 0.000 2.156 165 M HA -0.084 4.406 4.480 0.016 0.000 0.264 165 M C 2.233 178.646 176.300 0.188 0.000 1.067 165 M CA 1.620 57.012 55.300 0.154 0.000 1.131 165 M CB -0.032 32.602 32.600 0.057 0.000 1.368 165 M HN 0.234 nan 8.290 nan 0.000 0.416 166 A N 0.334 123.177 122.820 0.038 0.000 1.877 166 A HA -0.202 4.128 4.320 0.016 0.000 0.216 166 A C 1.818 179.464 177.584 0.104 0.000 1.186 166 A CA 1.973 53.909 52.037 -0.169 0.000 0.620 166 A CB -0.839 17.714 19.000 -0.746 0.000 0.822 166 A HN 0.648 nan 8.150 nan 0.000 0.443 167 E N -0.299 120.046 120.200 0.240 0.000 2.204 167 E HA -0.169 4.191 4.350 0.016 0.000 0.195 167 E C 1.472 178.187 176.600 0.191 0.000 0.990 167 E CA 1.216 57.848 56.400 0.386 0.000 0.821 167 E CB -0.107 29.770 29.700 0.295 0.000 0.750 167 E HN 0.730 nan 8.360 nan 0.000 0.477 168 E N -0.456 119.801 120.200 0.096 0.000 2.479 168 E HA 0.001 4.360 4.350 0.016 0.000 0.193 168 E C -0.143 176.215 176.600 -0.403 0.000 1.049 168 E CA 0.209 56.541 56.400 -0.114 0.000 0.870 168 E CB 0.318 29.936 29.700 -0.136 0.000 0.944 168 E HN 0.306 nan 8.360 nan 0.000 0.492 169 H N -1.190 117.938 119.070 0.097 0.000 2.901 169 H HA 0.069 4.634 4.556 0.014 0.000 0.227 169 H C 0.963 176.371 175.328 0.133 0.000 1.390 169 H CA -0.093 56.013 56.048 0.098 0.000 1.120 169 H CB 0.607 30.416 29.762 0.078 0.000 2.131 169 H HN 0.031 nan 8.280 nan 0.000 0.549 170 S N -0.182 115.639 115.700 0.202 0.000 2.515 170 S HA -0.170 4.310 4.470 0.016 0.000 0.231 170 S C 1.746 176.475 174.600 0.215 0.000 0.987 170 S CA 0.953 59.289 58.200 0.226 0.000 0.936 170 S CB 0.081 63.366 63.200 0.142 0.000 0.766 170 S HN 0.738 nan 8.310 nan 0.000 0.528 171 E N -0.520 119.807 120.200 0.211 0.000 2.347 171 E HA -0.078 4.282 4.350 0.016 0.000 0.196 171 E C 1.398 178.249 176.600 0.418 0.000 1.008 171 E CA 0.748 57.294 56.400 0.244 0.000 0.852 171 E CB -0.271 29.512 29.700 0.140 0.000 0.783 171 E HN 0.621 nan 8.360 nan 0.000 0.505 172 F N 0.657 120.691 119.950 0.140 0.000 2.729 172 F HA 0.276 4.813 4.527 0.016 0.000 0.304 172 F C 0.078 175.795 175.800 -0.138 0.000 1.008 172 F CA -0.393 57.627 58.000 0.032 0.000 1.188 172 F CB 1.004 40.014 39.000 0.016 0.000 0.980 172 F HN -0.240 nan 8.300 nan 0.000 0.627 173 V N 3.345 123.180 119.914 -0.131 0.000 2.432 173 V HA 0.185 4.315 4.120 0.016 0.000 0.271 173 V C 1.054 177.011 176.094 -0.228 0.000 1.046 173 V CA 0.308 62.405 62.300 -0.339 0.000 0.945 173 V CB 0.913 32.578 31.823 -0.264 0.000 0.992 173 V HN 0.182 nan 8.190 nan 0.000 0.471 174 V N 1.851 121.532 119.914 -0.389 0.000 3.528 174 V HA 0.832 4.962 4.120 0.016 0.000 0.294 174 V C 0.658 176.651 176.094 -0.170 0.000 1.404 174 V CA 0.755 62.931 62.300 -0.205 0.000 1.065 174 V CB -0.170 31.444 31.823 -0.350 0.000 0.904 174 V HN 1.091 nan 8.190 nan 0.000 0.435 175 G N -0.062 108.394 108.800 -0.573 0.000 2.351 175 G HA2 0.422 4.391 3.960 0.016 0.000 0.279 175 G HA3 0.422 4.391 3.960 0.016 0.000 0.279 175 G C -1.739 172.485 174.900 -1.127 0.000 1.297 175 G CA -0.567 44.050 45.100 -0.805 0.000 0.886 175 G HN 0.161 nan 8.290 nan 0.000 0.493 176 F N -0.406 119.325 119.950 -0.365 0.000 2.603 176 F HA 0.722 5.260 4.527 0.018 0.000 0.317 176 F C -0.008 175.709 175.800 -0.137 0.000 1.066 176 F CA -1.119 56.729 58.000 -0.253 0.000 0.941 176 F CB 2.044 40.914 39.000 -0.216 0.000 1.291 176 F HN 0.192 nan 8.300 nan 0.000 0.472 177 I N 2.335 122.979 120.570 0.124 0.000 2.315 177 I HA 0.501 4.681 4.170 0.016 0.000 0.291 177 I C -0.150 176.061 176.117 0.157 0.000 1.006 177 I CA -0.256 61.118 61.300 0.124 0.000 1.265 177 I CB 0.480 38.541 38.000 0.100 0.000 1.387 177 I HN 0.694 nan 8.210 nan 0.000 0.475 178 S N 2.818 118.609 115.700 0.152 0.000 2.615 178 S HA 0.599 5.079 4.470 0.016 0.000 0.269 178 S C 0.382 175.042 174.600 0.100 0.000 1.161 178 S CA -0.300 57.974 58.200 0.124 0.000 0.817 178 S CB 1.458 64.740 63.200 0.135 0.000 1.131 178 S HN 0.643 nan 8.310 nan 0.000 0.467 179 G N 0.288 109.126 108.800 0.063 0.000 2.683 179 G HA2 0.424 4.394 3.960 0.016 0.000 0.213 179 G HA3 0.424 4.394 3.960 0.016 0.000 0.213 179 G C 0.434 175.354 174.900 0.033 0.000 1.142 179 G CA 0.630 45.759 45.100 0.048 0.000 0.793 179 G HN 1.512 nan 8.290 nan 0.000 0.534 180 S N -1.504 114.202 115.700 0.011 0.000 2.688 180 S HA 0.531 5.011 4.470 0.016 0.000 0.275 180 S C -0.602 173.909 174.600 -0.148 0.000 1.175 180 S CA -0.951 57.223 58.200 -0.044 0.000 0.818 180 S CB 1.721 64.892 63.200 -0.048 0.000 1.157 180 S HN 0.227 nan 8.310 nan 0.000 0.482 181 R N 0.516 120.833 120.500 -0.305 0.000 2.458 181 R HA 0.310 4.660 4.340 0.016 0.000 0.303 181 R C 0.807 176.922 176.300 -0.309 0.000 1.013 181 R CA 0.474 56.186 56.100 -0.648 0.000 1.026 181 R CB 0.150 30.191 30.300 -0.432 0.000 0.948 181 R HN 0.752 nan 8.270 nan 0.000 0.417 182 V N 0.166 119.961 119.914 -0.198 0.000 3.572 182 V HA 0.227 4.357 4.120 0.016 0.000 0.260 182 V C 0.454 176.494 176.094 -0.090 0.000 1.324 182 V CA 0.252 62.460 62.300 -0.153 0.000 1.068 182 V CB 0.836 32.471 31.823 -0.313 0.000 0.837 182 V HN 0.520 nan 8.190 nan 0.000 0.450 183 S N 0.263 116.049 115.700 0.142 0.000 2.501 183 S HA 0.606 5.085 4.470 0.016 0.000 0.301 183 S C 0.409 175.167 174.600 0.263 0.000 1.096 183 S CA -0.650 57.688 58.200 0.230 0.000 1.063 183 S CB 1.612 65.097 63.200 0.476 0.000 1.042 183 S HN 0.216 nan 8.310 nan 0.000 0.494 184 M N 2.805 122.516 119.600 0.186 0.000 2.563 184 M HA 0.206 4.696 4.480 0.016 0.000 0.231 184 M C -0.068 176.324 176.300 0.153 0.000 1.136 184 M CA 0.531 55.915 55.300 0.141 0.000 1.026 184 M CB -1.127 31.522 32.600 0.082 0.000 1.597 184 M HN 0.490 nan 8.290 nan 0.000 0.495 185 K N 1.792 122.321 120.400 0.215 0.000 2.248 185 K HA 0.191 4.521 4.320 0.016 0.000 0.281 185 K C -1.500 175.165 176.600 0.108 0.000 1.054 185 K CA -1.415 54.935 56.287 0.106 0.000 0.903 185 K CB 1.362 33.870 32.500 0.014 0.000 1.077 185 K HN -0.094 nan 8.250 nan 0.000 0.474 186 P HA -0.107 nan 4.420 nan 0.000 0.230 186 P C -0.002 177.327 177.300 0.048 0.000 1.158 186 P CA 0.981 64.134 63.100 0.087 0.000 0.769 186 P CB 0.437 32.173 31.700 0.061 0.000 0.807 187 E N -0.683 119.465 120.200 -0.086 0.000 2.347 187 E HA 0.016 4.376 4.350 0.016 0.000 0.196 187 E C 0.410 176.948 176.600 -0.104 0.000 1.008 187 E CA 0.426 56.736 56.400 -0.150 0.000 0.852 187 E CB -0.550 28.969 29.700 -0.301 0.000 0.783 187 E HN 0.379 nan 8.360 nan 0.000 0.505 188 F N 0.593 120.564 119.950 0.035 0.000 2.394 188 F HA 0.294 4.831 4.527 0.018 0.000 0.340 188 F C 0.322 176.086 175.800 -0.060 0.000 1.105 188 F CA -1.229 56.736 58.000 -0.058 0.000 1.124 188 F CB 0.801 39.797 39.000 -0.006 0.000 1.145 188 F HN -0.222 nan 8.300 nan 0.000 0.505 189 L N 3.394 124.658 121.223 0.068 0.000 2.395 189 L HA 0.291 4.641 4.340 0.016 0.000 0.269 189 L C -0.796 176.005 176.870 -0.114 0.000 1.133 189 L CA -0.505 54.344 54.840 0.016 0.000 0.812 189 L CB 0.517 42.542 42.059 -0.057 0.000 1.125 189 L HN 0.545 nan 8.230 nan 0.000 0.452 190 H N 2.732 121.900 119.070 0.163 0.000 2.539 190 H HA 0.569 5.134 4.556 0.015 0.000 0.332 190 H C -1.095 174.289 175.328 0.093 0.000 1.031 190 H CA -0.482 55.662 56.048 0.159 0.000 1.206 190 H CB 1.299 31.156 29.762 0.157 0.000 1.446 190 H HN 0.240 nan 8.280 nan 0.000 0.496 191 L N 3.040 124.360 121.223 0.162 0.000 2.333 191 L HA 0.467 4.817 4.340 0.016 0.000 0.280 191 L C -0.068 176.881 176.870 0.131 0.000 1.004 191 L CA -0.229 54.679 54.840 0.113 0.000 0.820 191 L CB 1.953 44.043 42.059 0.052 0.000 1.247 191 L HN 0.630 nan 8.230 nan 0.000 0.416 192 T N 4.590 119.215 114.554 0.119 0.000 2.833 192 T HA 0.520 4.880 4.350 0.016 0.000 0.297 192 T C -2.582 172.175 174.700 0.095 0.000 1.015 192 T CA -1.061 61.104 62.100 0.109 0.000 0.963 192 T CB 1.811 70.743 68.868 0.106 0.000 0.955 192 T HN 0.293 nan 8.240 nan 0.000 0.449 193 P HA 0.475 nan 4.420 nan 0.000 0.284 193 P C 0.405 177.764 177.300 0.097 0.000 1.292 193 P CA -0.180 62.969 63.100 0.081 0.000 0.800 193 P CB 0.582 32.323 31.700 0.069 0.000 1.188 194 G N -1.695 107.185 108.800 0.133 0.000 2.326 194 G HA2 -0.074 3.896 3.960 0.016 0.000 0.286 194 G HA3 -0.074 3.896 3.960 0.016 0.000 0.286 194 G C -0.554 174.544 174.900 0.330 0.000 1.096 194 G CA -0.231 44.976 45.100 0.178 0.000 1.003 194 G HN 0.471 nan 8.290 nan 0.000 0.503 195 V N 0.580 120.688 119.914 0.323 0.000 2.531 195 V HA 0.770 4.900 4.120 0.016 0.000 0.301 195 V C 0.168 176.274 176.094 0.020 0.000 1.034 195 V CA -0.510 61.904 62.300 0.191 0.000 0.865 195 V CB 1.899 33.781 31.823 0.098 0.000 0.995 195 V HN 0.589 nan 8.190 nan 0.000 0.424 196 Q N 2.249 122.074 119.800 0.041 0.000 2.482 196 Q HA 0.504 4.854 4.340 0.016 0.000 0.286 196 Q C 0.288 176.382 176.000 0.156 0.000 1.007 196 Q CA -0.860 54.961 55.803 0.029 0.000 0.801 196 Q CB 2.904 31.389 28.738 -0.422 0.000 1.455 196 Q HN 0.557 nan 8.270 nan 0.000 0.398 197 L N 0.107 121.414 121.223 0.141 0.000 2.056 197 L HA -0.037 4.313 4.340 0.016 0.000 0.207 197 L C 0.530 177.403 176.870 0.005 0.000 1.078 197 L CA 1.115 55.950 54.840 -0.009 0.000 0.749 197 L CB -0.086 41.866 42.059 -0.177 0.000 0.901 197 L HN 0.479 nan 8.230 nan 0.000 0.433 198 E N 0.674 120.876 120.200 0.003 0.000 2.277 198 E HA 0.378 4.737 4.350 0.016 0.000 0.274 198 E C -0.214 176.415 176.600 0.048 0.000 1.022 198 E CA -0.251 56.157 56.400 0.013 0.000 0.853 198 E CB 1.421 31.122 29.700 0.003 0.000 1.086 198 E HN 0.089 nan 8.360 nan 0.000 0.397 199 A N 1.364 124.221 122.820 0.061 0.000 2.445 199 A HA 0.545 4.875 4.320 0.016 0.000 0.242 199 A C 0.707 178.363 177.584 0.120 0.000 1.075 199 A CA 0.920 53.012 52.037 0.093 0.000 0.777 199 A CB 0.188 19.226 19.000 0.064 0.000 1.013 199 A HN 0.676 nan 8.150 nan 0.000 0.493 200 G N -0.403 108.505 108.800 0.178 0.000 2.373 200 G HA2 0.614 4.584 3.960 0.016 0.000 0.250 200 G HA3 0.614 4.584 3.960 0.016 0.000 0.250 200 G C -0.220 174.818 174.900 0.230 0.000 1.304 200 G CA 0.198 45.410 45.100 0.187 0.000 0.948 200 G HN 2.244 nan 8.290 nan 0.000 0.474 201 G N -0.945 107.977 108.800 0.202 0.000 2.494 201 G HA2 0.714 4.684 3.960 0.016 0.000 0.308 201 G HA3 0.714 4.684 3.960 0.016 0.000 0.308 201 G C -1.673 173.255 174.900 0.046 0.000 1.263 201 G CA 0.958 46.030 45.100 -0.046 0.000 0.840 201 G HN 1.454 nan 8.290 nan 0.000 0.479 202 D N -2.240 118.130 120.400 -0.051 0.000 2.654 202 D HA 0.357 5.007 4.640 0.016 0.000 0.255 202 D C 0.595 176.886 176.300 -0.014 0.000 1.101 202 D CA -0.635 53.370 54.000 0.008 0.000 1.116 202 D CB 0.478 41.288 40.800 0.017 0.000 1.348 202 D HN 0.310 nan 8.370 nan 0.000 0.609 203 N N -0.875 117.823 118.700 -0.004 0.000 2.449 203 N HA 0.059 4.809 4.740 0.016 0.000 0.191 203 N C 0.280 175.778 175.510 -0.020 0.000 1.161 203 N CA 0.240 53.284 53.050 -0.010 0.000 0.863 203 N CB -0.147 38.339 38.487 -0.002 0.000 0.980 203 N HN 0.418 nan 8.380 nan 0.000 0.458 204 L N -0.991 120.214 121.223 -0.031 0.000 3.291 204 L HA 0.481 4.831 4.340 0.016 0.000 0.307 204 L C 0.799 177.638 176.870 -0.052 0.000 1.303 204 L CA -0.270 54.548 54.840 -0.036 0.000 0.949 204 L CB 0.506 42.545 42.059 -0.032 0.000 1.375 204 L HN 0.243 nan 8.230 nan 0.000 0.596 205 G N -0.160 108.603 108.800 -0.062 0.000 2.175 205 G HA2 -0.317 3.653 3.960 0.016 0.000 0.244 205 G HA3 -0.317 3.653 3.960 0.016 0.000 0.244 205 G C 0.215 175.050 174.900 -0.110 0.000 0.982 205 G CA 0.105 45.161 45.100 -0.073 0.000 0.641 205 G HN 0.401 nan 8.290 nan 0.000 0.527 206 Q N 0.963 120.672 119.800 -0.152 0.000 2.373 206 Q HA 0.620 4.970 4.340 0.016 0.000 0.255 206 Q C 0.197 175.988 176.000 -0.349 0.000 0.980 206 Q CA 0.502 56.146 55.803 -0.265 0.000 0.882 206 Q CB 0.360 28.898 28.738 -0.333 0.000 1.249 206 Q HN 0.574 nan 8.270 nan 0.000 0.438 207 Q N 2.426 121.997 119.800 -0.383 0.000 2.347 207 Q HA 0.408 4.758 4.340 0.016 0.000 0.271 207 Q C -1.418 174.381 176.000 -0.335 0.000 1.064 207 Q CA -0.732 54.894 55.803 -0.296 0.000 0.800 207 Q CB 1.711 30.373 28.738 -0.125 0.000 1.304 207 Q HN 0.569 nan 8.270 nan 0.000 0.438 208 Y N 0.861 121.173 120.300 0.021 0.000 2.420 208 Y HA 0.470 5.031 4.550 0.018 0.000 0.334 208 Y C -0.174 175.748 175.900 0.035 0.000 1.094 208 Y CA -0.764 57.355 58.100 0.031 0.000 1.126 208 Y CB 1.674 40.157 38.460 0.038 0.000 1.217 208 Y HN 0.612 nan 8.280 nan 0.000 0.462 209 N N -0.732 118.104 118.700 0.227 0.000 2.321 209 N HA 0.525 5.275 4.740 0.016 0.000 0.290 209 N C -1.251 174.346 175.510 0.145 0.000 1.212 209 N CA -0.980 52.157 53.050 0.145 0.000 0.767 209 N CB 1.647 40.194 38.487 0.100 0.000 1.494 209 N HN 0.555 nan 8.380 nan 0.000 0.479 210 S N 0.016 115.783 115.700 0.110 0.000 2.632 210 S HA 0.357 4.837 4.470 0.016 0.000 0.267 210 S C -1.830 172.839 174.600 0.115 0.000 1.276 210 S CA -0.871 57.394 58.200 0.108 0.000 0.998 210 S CB 1.387 64.629 63.200 0.071 0.000 0.953 210 S HN 0.312 nan 8.310 nan 0.000 0.547 211 P HA -0.145 nan 4.420 nan 0.000 0.216 211 P C 1.628 178.989 177.300 0.101 0.000 1.150 211 P CA 1.283 64.465 63.100 0.137 0.000 0.837 211 P CB -0.002 31.798 31.700 0.167 0.000 0.786 212 Q N -0.330 119.516 119.800 0.075 0.000 2.084 212 Q HA -0.241 4.109 4.340 0.016 0.000 0.202 212 Q C 2.213 178.242 176.000 0.049 0.000 0.978 212 Q CA 1.557 57.393 55.803 0.054 0.000 0.844 212 Q CB -0.266 28.494 28.738 0.036 0.000 0.898 212 Q HN 0.048 nan 8.270 nan 0.000 0.426 213 E N -0.331 119.900 120.200 0.052 0.000 2.031 213 E HA -0.154 4.206 4.350 0.016 0.000 0.193 213 E C 1.827 178.457 176.600 0.048 0.000 0.994 213 E CA 1.729 58.156 56.400 0.045 0.000 0.800 213 E CB -0.393 29.337 29.700 0.051 0.000 0.752 213 E HN 0.221 nan 8.360 nan 0.000 0.447 214 V N 0.584 120.538 119.914 0.066 0.000 2.323 214 V HA -0.179 3.951 4.120 0.016 0.000 0.244 214 V C 2.272 178.408 176.094 0.070 0.000 1.041 214 V CA 1.514 63.856 62.300 0.069 0.000 1.025 214 V CB -0.341 31.535 31.823 0.090 0.000 0.656 214 V HN 0.340 nan 8.190 nan 0.000 0.451 215 I N 0.327 120.950 120.570 0.087 0.000 2.480 215 I HA 0.019 4.199 4.170 0.016 0.000 0.251 215 I C 2.394 178.553 176.117 0.070 0.000 1.124 215 I CA 1.703 63.065 61.300 0.102 0.000 1.444 215 I CB -1.697 36.387 38.000 0.140 0.000 1.098 215 I HN 0.357 nan 8.210 nan 0.000 0.428 216 G N 1.167 109.996 108.800 0.049 0.000 2.471 216 G HA2 -0.104 3.866 3.960 0.016 0.000 0.211 216 G HA3 -0.104 3.866 3.960 0.016 0.000 0.211 216 G C 1.635 176.540 174.900 0.008 0.000 1.194 216 G CA 0.131 45.244 45.100 0.021 0.000 0.816 216 G HN 0.161 nan 8.290 nan 0.000 0.545 217 K N 0.500 120.907 120.400 0.012 0.000 2.211 217 K HA 0.159 4.489 4.320 0.016 0.000 0.201 217 K C 2.278 178.876 176.600 -0.003 0.000 1.052 217 K CA 0.332 56.621 56.287 0.003 0.000 0.973 217 K CB -0.005 32.499 32.500 0.006 0.000 0.766 217 K HN 0.223 nan 8.250 nan 0.000 0.466 218 R N -0.248 120.254 120.500 0.002 0.000 2.290 218 R HA 0.104 4.454 4.340 0.016 0.000 0.197 218 R C 0.700 176.979 176.300 -0.034 0.000 0.913 218 R CA 0.604 56.697 56.100 -0.012 0.000 1.040 218 R CB 0.391 30.692 30.300 0.001 0.000 0.992 218 R HN 0.325 nan 8.270 nan 0.000 0.500 219 G N 1.494 110.285 108.800 -0.014 0.000 2.143 219 G HA2 -0.299 3.671 3.960 0.016 0.000 0.248 219 G HA3 -0.299 3.671 3.960 0.016 0.000 0.248 219 G C 0.163 175.046 174.900 -0.028 0.000 0.991 219 G CA 0.531 45.617 45.100 -0.023 0.000 0.689 219 G HN 0.343 nan 8.290 nan 0.000 0.522 220 S N -0.851 114.856 115.700 0.012 0.000 2.608 220 S HA 0.440 4.920 4.470 0.016 0.000 0.261 220 S C 1.263 175.970 174.600 0.177 0.000 1.314 220 S CA 0.395 58.646 58.200 0.085 0.000 0.992 220 S CB 0.569 63.835 63.200 0.109 0.000 0.935 220 S HN 0.241 nan 8.310 nan 0.000 0.564 221 D N 0.584 121.126 120.400 0.237 0.000 2.324 221 D HA 0.298 4.948 4.640 0.016 0.000 0.212 221 D C 0.017 176.409 176.300 0.152 0.000 0.984 221 D CA 0.796 54.955 54.000 0.265 0.000 0.885 221 D CB 0.341 41.297 40.800 0.259 0.000 0.996 221 D HN 0.390 nan 8.370 nan 0.000 0.505 222 I N 1.469 122.105 120.570 0.109 0.000 2.656 222 I HA 0.260 4.439 4.170 0.016 0.000 0.292 222 I C -0.634 175.535 176.117 0.088 0.000 1.144 222 I CA -1.034 60.301 61.300 0.058 0.000 1.038 222 I CB 3.014 41.012 38.000 -0.003 0.000 1.244 222 I HN -0.194 nan 8.210 nan 0.000 0.420 223 I N 3.746 124.368 120.570 0.087 0.000 2.437 223 I HA 0.601 4.781 4.170 0.016 0.000 0.298 223 I C -0.897 175.244 176.117 0.040 0.000 0.984 223 I CA -0.524 60.823 61.300 0.078 0.000 1.214 223 I CB 1.596 39.656 38.000 0.099 0.000 1.365 223 I HN 0.392 nan 8.210 nan 0.000 0.469 224 I N 6.375 126.964 120.570 0.032 0.000 2.330 224 I HA 0.444 4.624 4.170 0.016 0.000 0.289 224 I C -0.697 175.387 176.117 -0.055 0.000 1.001 224 I CA -0.773 60.527 61.300 0.001 0.000 1.193 224 I CB 1.761 39.784 38.000 0.039 0.000 1.345 224 I HN 0.382 nan 8.210 nan 0.000 0.461 225 V N 5.560 125.394 119.914 -0.134 0.000 2.577 225 V HA 0.574 4.704 4.120 0.016 0.000 0.303 225 V C 0.498 176.468 176.094 -0.206 0.000 1.042 225 V CA -0.314 61.835 62.300 -0.253 0.000 0.872 225 V CB 1.489 32.972 31.823 -0.567 0.000 0.998 225 V HN 0.935 nan 8.190 nan 0.000 0.423 226 G N 3.103 111.813 108.800 -0.151 0.000 2.508 226 G HA2 0.117 4.087 3.960 0.016 0.000 0.217 226 G HA3 0.117 4.087 3.960 0.016 0.000 0.217 226 G C 1.059 175.896 174.900 -0.106 0.000 2.004 226 G CA -0.149 44.890 45.100 -0.101 0.000 0.750 226 G HN 0.546 nan 8.290 nan 0.000 0.730 227 R N 0.476 120.940 120.500 -0.060 0.000 2.127 227 R HA -0.040 4.310 4.340 0.016 0.000 0.238 227 R C 2.639 178.885 176.300 -0.090 0.000 1.134 227 R CA 1.093 57.163 56.100 -0.050 0.000 0.975 227 R CB -0.528 29.775 30.300 0.004 0.000 0.865 227 R HN 0.395 nan 8.270 nan 0.000 0.447 228 G N 0.873 109.566 108.800 -0.180 0.000 2.475 228 G HA2 -0.248 3.722 3.960 0.016 0.000 0.220 228 G HA3 -0.248 3.722 3.960 0.016 0.000 0.220 228 G C 1.364 176.259 174.900 -0.008 0.000 1.125 228 G CA 0.892 45.909 45.100 -0.140 0.000 0.755 228 G HN 0.231 nan 8.290 nan 0.000 0.565 229 I N -0.002 120.498 120.570 -0.117 0.000 2.685 229 I HA 0.092 4.272 4.170 0.016 0.000 0.251 229 I C 2.298 178.398 176.117 -0.028 0.000 1.102 229 I CA 0.012 61.294 61.300 -0.031 0.000 1.442 229 I CB 0.050 37.998 38.000 -0.088 0.000 1.194 229 I HN -0.013 nan 8.210 nan 0.000 0.448 230 I N 0.409 120.949 120.570 -0.051 0.000 2.394 230 I HA -0.162 4.017 4.170 0.016 0.000 0.251 230 I C 2.358 178.463 176.117 -0.020 0.000 1.136 230 I CA 1.438 62.717 61.300 -0.036 0.000 1.425 230 I CB -1.083 36.893 38.000 -0.039 0.000 1.079 230 I HN 0.118 nan 8.210 nan 0.000 0.425 231 S N 0.679 116.369 115.700 -0.017 0.000 2.496 231 S HA 0.196 4.676 4.470 0.016 0.000 0.224 231 S C 1.233 175.833 174.600 -0.001 0.000 0.996 231 S CA 0.151 58.347 58.200 -0.007 0.000 0.927 231 S CB -0.155 63.043 63.200 -0.004 0.000 0.774 231 S HN 0.447 nan 8.310 nan 0.000 0.524 232 A N 1.093 123.915 122.820 0.004 0.000 2.448 232 A HA 0.628 4.958 4.320 0.016 0.000 0.239 232 A C 1.527 179.113 177.584 0.004 0.000 1.080 232 A CA 0.328 52.371 52.037 0.011 0.000 0.779 232 A CB -0.051 18.966 19.000 0.028 0.000 1.026 232 A HN 0.342 nan 8.150 nan 0.000 0.499 233 A N 0.330 123.152 122.820 0.002 0.000 1.872 233 A HA 0.064 4.394 4.320 0.016 0.000 0.214 233 A C 0.988 178.571 177.584 -0.002 0.000 1.187 233 A CA 1.640 53.677 52.037 -0.001 0.000 0.614 233 A CB -0.263 18.736 19.000 -0.001 0.000 0.826 233 A HN 0.788 nan 8.150 nan 0.000 0.442 234 D N -1.063 119.336 120.400 -0.001 0.000 2.456 234 D HA 0.404 5.054 4.640 0.016 0.000 0.219 234 D C 0.869 177.169 176.300 0.000 0.000 1.126 234 D CA -0.348 53.651 54.000 -0.003 0.000 0.890 234 D CB 0.763 41.561 40.800 -0.004 0.000 1.025 234 D HN 0.026 nan 8.370 nan 0.000 0.511 235 R N 2.234 122.731 120.500 -0.005 0.000 2.115 235 R HA -0.013 4.337 4.340 0.016 0.000 0.230 235 R C 1.706 178.001 176.300 -0.008 0.000 1.111 235 R CA 0.413 56.509 56.100 -0.006 0.000 0.976 235 R CB -0.287 30.000 30.300 -0.022 0.000 0.870 235 R HN 0.390 nan 8.270 nan 0.000 0.445 236 L N 1.249 122.463 121.223 -0.016 0.000 1.976 236 L HA -0.141 4.209 4.340 0.016 0.000 0.209 236 L C 2.043 178.909 176.870 -0.008 0.000 1.071 236 L CA 1.972 56.800 54.840 -0.021 0.000 0.746 236 L CB -0.864 41.179 42.059 -0.026 0.000 0.890 236 L HN 0.275 nan 8.230 nan 0.000 0.432 237 E N -0.741 119.456 120.200 -0.004 0.000 2.118 237 E HA -0.249 4.111 4.350 0.016 0.000 0.195 237 E C 1.952 178.558 176.600 0.010 0.000 0.992 237 E CA 1.253 57.651 56.400 -0.002 0.000 0.804 237 E CB -0.041 29.655 29.700 -0.007 0.000 0.741 237 E HN 0.597 nan 8.360 nan 0.000 0.458 238 A N 1.199 124.038 122.820 0.031 0.000 1.898 238 A HA -0.038 4.291 4.320 0.016 0.000 0.216 238 A C 2.408 180.091 177.584 0.166 0.000 1.181 238 A CA 1.671 53.758 52.037 0.084 0.000 0.620 238 A CB -0.684 18.381 19.000 0.108 0.000 0.819 238 A HN 0.401 nan 8.150 nan 0.000 0.442 239 A N -0.339 122.544 122.820 0.105 0.000 1.908 239 A HA -0.179 4.151 4.320 0.016 0.000 0.218 239 A C 1.964 179.599 177.584 0.085 0.000 1.181 239 A CA 1.755 53.848 52.037 0.094 0.000 0.627 239 A CB -0.473 18.530 19.000 0.005 0.000 0.818 239 A HN 0.464 nan 8.150 nan 0.000 0.445 240 E N -0.379 119.844 120.200 0.038 0.000 2.085 240 E HA -0.198 4.162 4.350 0.016 0.000 0.194 240 E C 2.111 178.725 176.600 0.024 0.000 0.994 240 E CA 1.396 57.808 56.400 0.021 0.000 0.801 240 E CB -0.421 29.279 29.700 0.000 0.000 0.743 240 E HN 0.723 nan 8.360 nan 0.000 0.453 241 M N -0.535 119.062 119.600 -0.006 0.000 2.080 241 M HA -0.205 4.284 4.480 0.016 0.000 0.260 241 M C 2.194 178.434 176.300 -0.101 0.000 1.068 241 M CA 1.542 56.793 55.300 -0.083 0.000 1.109 241 M CB -0.450 32.048 32.600 -0.170 0.000 1.342 241 M HN 0.113 nan 8.290 nan 0.000 0.405 242 Y N -0.388 119.920 120.300 0.013 0.000 2.242 242 Y HA -0.154 4.406 4.550 0.016 0.000 0.291 242 Y C 2.614 178.549 175.900 0.058 0.000 1.137 242 Y CA 1.481 59.596 58.100 0.026 0.000 1.181 242 Y CB -0.479 37.984 38.460 0.005 0.000 0.989 242 Y HN 0.180 nan 8.280 nan 0.000 0.527 243 R N 0.891 121.503 120.500 0.186 0.000 2.073 243 R HA -0.187 4.163 4.340 0.016 0.000 0.234 243 R C 1.912 178.330 176.300 0.197 0.000 1.134 243 R CA 1.888 58.082 56.100 0.158 0.000 0.952 243 R CB -0.121 30.224 30.300 0.075 0.000 0.850 243 R HN 0.264 nan 8.270 nan 0.000 0.433 244 K N -0.156 120.329 120.400 0.141 0.000 2.097 244 K HA -0.031 4.298 4.320 0.016 0.000 0.205 244 K C 2.114 178.824 176.600 0.184 0.000 1.050 244 K CA 1.075 57.463 56.287 0.167 0.000 0.938 244 K CB -0.079 32.477 32.500 0.093 0.000 0.718 244 K HN 0.218 nan 8.250 nan 0.000 0.442 245 A N 1.783 124.676 122.820 0.121 0.000 1.865 245 A HA -0.166 4.164 4.320 0.016 0.000 0.217 245 A C 2.413 180.096 177.584 0.165 0.000 1.191 245 A CA 2.077 54.176 52.037 0.102 0.000 0.623 245 A CB -0.819 18.202 19.000 0.034 0.000 0.826 245 A HN 0.329 nan 8.150 nan 0.000 0.444 246 A N -1.922 121.030 122.820 0.220 0.000 1.929 246 A HA -0.126 4.203 4.320 0.016 0.000 0.216 246 A C 2.127 179.906 177.584 0.325 0.000 1.176 246 A CA 1.190 53.375 52.037 0.248 0.000 0.628 246 A CB -0.821 18.327 19.000 0.246 0.000 0.816 246 A HN 0.829 nan 8.150 nan 0.000 0.444 247 W N 0.738 122.153 121.300 0.192 0.000 2.358 247 W HA -0.180 4.491 4.660 0.017 0.000 0.303 247 W C 1.930 178.600 176.519 0.251 0.000 1.208 247 W CA 2.129 59.635 57.345 0.269 0.000 1.274 247 W CB -0.047 29.536 29.460 0.205 0.000 1.138 247 W HN 0.490 nan 8.180 nan 0.000 0.515 248 E N 0.633 120.956 120.200 0.204 0.000 2.106 248 E HA -0.126 4.234 4.350 0.016 0.000 0.192 248 E C 2.194 178.780 176.600 -0.025 0.000 0.984 248 E CA 1.972 58.405 56.400 0.054 0.000 0.806 248 E CB -0.607 29.150 29.700 0.095 0.000 0.750 248 E HN 0.130 nan 8.360 nan 0.000 0.458 249 A N -0.127 122.717 122.820 0.041 0.000 1.902 249 A HA -0.194 4.136 4.320 0.016 0.000 0.217 249 A C 2.202 179.778 177.584 -0.014 0.000 1.181 249 A CA 1.668 53.721 52.037 0.026 0.000 0.623 249 A CB -1.030 18.017 19.000 0.077 0.000 0.818 249 A HN 0.558 nan 8.150 nan 0.000 0.443 250 Y N 0.609 120.816 120.300 -0.154 0.000 2.089 250 Y HA -0.158 4.402 4.550 0.016 0.000 0.282 250 Y C 1.891 177.569 175.900 -0.370 0.000 1.139 250 Y CA 1.826 59.763 58.100 -0.270 0.000 1.123 250 Y CB -0.641 37.617 38.460 -0.336 0.000 0.980 250 Y HN 0.179 nan 8.280 nan 0.000 0.493 251 L N -0.340 120.382 121.223 -0.836 0.000 2.079 251 L HA -0.250 4.100 4.340 0.016 0.000 0.210 251 L C 2.506 179.108 176.870 -0.446 0.000 1.081 251 L CA 1.701 56.068 54.840 -0.788 0.000 0.752 251 L CB -0.744 41.015 42.059 -0.500 0.000 0.896 251 L HN 0.222 nan 8.230 nan 0.000 0.433 252 S N -0.878 114.652 115.700 -0.284 0.000 2.406 252 S HA -0.143 4.337 4.470 0.016 0.000 0.228 252 S C 2.034 176.529 174.600 -0.174 0.000 1.020 252 S CA 0.865 58.958 58.200 -0.177 0.000 0.965 252 S CB -0.185 62.952 63.200 -0.104 0.000 0.798 252 S HN 0.336 nan 8.310 nan 0.000 0.488 253 R N 0.278 120.661 120.500 -0.194 0.000 2.075 253 R HA 0.020 4.370 4.340 0.016 0.000 0.232 253 R C 0.668 176.851 176.300 -0.196 0.000 1.126 253 R CA 0.592 56.600 56.100 -0.153 0.000 0.963 253 R CB -0.304 29.934 30.300 -0.104 0.000 0.858 253 R HN 0.215 nan 8.270 nan 0.000 0.435 254 L N 0.000 121.027 121.223 -0.326 0.000 2.949 254 L HA 0.000 4.350 4.340 0.016 0.000 0.249 254 L CA 0.000 54.647 54.840 -0.322 0.000 0.813 254 L CB 0.000 41.744 42.059 -0.525 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502