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 7hbi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI VLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.226 63.200 0.044 0.000 0.593 3 V N 0.636 120.558 119.914 0.013 0.000 2.332 3 V HA -0.149 3.972 4.120 0.002 0.000 0.248 3 V C 2.064 178.162 176.094 0.007 0.000 1.055 3 V CA 2.481 64.773 62.300 -0.014 0.000 1.038 3 V CB -1.318 30.493 31.823 -0.020 0.000 0.651 3 V HN 0.823 nan 8.190 nan 0.000 0.450 4 Y N 1.493 121.754 120.300 -0.065 0.000 2.165 4 Y HA -0.274 4.278 4.550 0.002 0.000 0.286 4 Y C 2.423 178.289 175.900 -0.058 0.000 1.155 4 Y CA 2.093 60.157 58.100 -0.059 0.000 1.164 4 Y CB -0.300 38.132 38.460 -0.047 0.000 0.978 4 Y HN 0.342 nan 8.280 nan 0.000 0.513 5 D N -0.233 120.217 120.400 0.084 0.000 2.117 5 D HA -0.193 4.448 4.640 0.002 0.000 0.197 5 D C 2.262 178.514 176.300 -0.080 0.000 0.987 5 D CA 1.481 55.482 54.000 0.002 0.000 0.829 5 D CB -0.638 40.175 40.800 0.021 0.000 0.961 5 D HN 0.469 nan 8.370 nan 0.000 0.460 6 A N 0.964 123.735 122.820 -0.081 0.000 1.930 6 A HA 0.026 4.347 4.320 0.002 0.000 0.217 6 A C 2.300 179.791 177.584 -0.154 0.000 1.175 6 A CA 2.018 53.993 52.037 -0.103 0.000 0.627 6 A CB -0.607 18.336 19.000 -0.095 0.000 0.815 6 A HN 0.234 nan 8.150 nan 0.000 0.443 7 A N 0.038 122.737 122.820 -0.202 0.000 1.855 7 A HA 0.185 4.507 4.320 0.002 0.000 0.215 7 A C 2.497 179.909 177.584 -0.286 0.000 1.191 7 A CA 2.007 53.888 52.037 -0.259 0.000 0.613 7 A CB -1.150 17.665 19.000 -0.309 0.000 0.829 7 A HN 1.124 nan 8.150 nan 0.000 0.442 8 A N 0.005 122.601 122.820 -0.373 0.000 2.076 8 A HA -0.156 4.165 4.320 0.002 0.000 0.220 8 A C 1.962 179.434 177.584 -0.187 0.000 1.160 8 A CA 1.912 53.752 52.037 -0.328 0.000 0.653 8 A CB -0.518 18.270 19.000 -0.353 0.000 0.801 8 A HN 0.758 nan 8.150 nan 0.000 0.455 9 Q N -0.345 119.363 119.800 -0.153 0.000 2.403 9 Q HA 0.331 4.672 4.340 0.002 0.000 0.203 9 Q C 0.032 175.964 176.000 -0.114 0.000 0.932 9 Q CA 0.153 55.890 55.803 -0.111 0.000 0.945 9 Q CB -0.704 27.983 28.738 -0.086 0.000 1.045 9 Q HN 0.521 nan 8.270 nan 0.000 0.511 10 L N 2.937 124.077 121.223 -0.138 0.000 2.433 10 L HA 0.220 4.561 4.340 0.002 0.000 0.275 10 L C 0.414 177.213 176.870 -0.118 0.000 1.128 10 L CA -0.276 54.482 54.840 -0.137 0.000 0.875 10 L CB 0.246 42.205 42.059 -0.166 0.000 1.171 10 L HN 0.267 nan 8.230 nan 0.000 0.463 11 T N -0.241 114.253 114.554 -0.101 0.000 2.824 11 T HA 0.407 4.758 4.350 0.002 0.000 0.277 11 T C 1.313 175.965 174.700 -0.079 0.000 0.975 11 T CA -0.209 61.841 62.100 -0.082 0.000 0.966 11 T CB 1.592 70.419 68.868 -0.069 0.000 1.054 11 T HN 0.560 nan 8.240 nan 0.000 0.533 12 A N 1.174 123.956 122.820 -0.062 0.000 1.892 12 A HA -0.157 4.164 4.320 0.002 0.000 0.218 12 A C 1.847 179.399 177.584 -0.053 0.000 1.188 12 A CA 2.200 54.206 52.037 -0.052 0.000 0.631 12 A CB -1.359 17.619 19.000 -0.037 0.000 0.822 12 A HN 1.002 nan 8.150 nan 0.000 0.447 13 D N -0.828 119.539 120.400 -0.055 0.000 2.277 13 D HA -0.009 4.633 4.640 0.002 0.000 0.208 13 D C 1.446 177.696 176.300 -0.084 0.000 0.962 13 D CA 0.864 54.829 54.000 -0.058 0.000 0.865 13 D CB -0.447 40.320 40.800 -0.056 0.000 0.939 13 D HN 0.209 nan 8.370 nan 0.000 0.510 14 V N 0.685 120.539 119.914 -0.099 0.000 2.307 14 V HA -0.218 3.903 4.120 0.002 0.000 0.245 14 V C 2.305 178.312 176.094 -0.145 0.000 1.045 14 V CA 1.670 63.891 62.300 -0.131 0.000 1.024 14 V CB -0.449 31.294 31.823 -0.134 0.000 0.651 14 V HN 0.151 nan 8.190 nan 0.000 0.449 15 K N 0.179 120.502 120.400 -0.127 0.000 2.103 15 K HA -0.264 4.057 4.320 0.002 0.000 0.207 15 K C 2.205 178.759 176.600 -0.078 0.000 1.048 15 K CA 1.690 57.903 56.287 -0.124 0.000 0.930 15 K CB -0.226 32.215 32.500 -0.099 0.000 0.716 15 K HN 0.235 nan 8.250 nan 0.000 0.444 16 K N 1.699 122.072 120.400 -0.045 0.000 2.057 16 K HA -0.157 4.164 4.320 0.002 0.000 0.207 16 K C 1.424 178.051 176.600 0.046 0.000 1.049 16 K CA 1.861 58.151 56.287 0.005 0.000 0.931 16 K CB -0.197 32.307 32.500 0.007 0.000 0.714 16 K HN 0.030 nan 8.250 nan 0.000 0.440 17 D N 0.283 120.686 120.400 0.004 0.000 2.144 17 D HA -0.116 4.526 4.640 0.002 0.000 0.200 17 D C 1.960 178.348 176.300 0.147 0.000 0.978 17 D CA 1.039 55.086 54.000 0.078 0.000 0.833 17 D CB -0.069 40.617 40.800 -0.189 0.000 0.961 17 D HN 0.217 nan 8.370 nan 0.000 0.470 18 L N 0.436 121.616 121.223 -0.071 0.000 1.994 18 L HA -0.145 4.196 4.340 0.002 0.000 0.208 18 L C 2.660 179.548 176.870 0.030 0.000 1.071 18 L CA 1.221 55.927 54.840 -0.223 0.000 0.745 18 L CB -0.286 41.480 42.059 -0.488 0.000 0.892 18 L HN -0.062 nan 8.230 nan 0.000 0.431 19 R N -0.139 120.385 120.500 0.040 0.000 2.081 19 R HA -0.158 4.183 4.340 0.002 0.000 0.235 19 R C 1.937 178.347 176.300 0.182 0.000 1.131 19 R CA 1.596 57.773 56.100 0.128 0.000 0.960 19 R CB -0.373 29.974 30.300 0.079 0.000 0.856 19 R HN 0.333 nan 8.270 nan 0.000 0.436 20 D N -0.091 120.411 120.400 0.170 0.000 2.144 20 D HA -0.112 4.529 4.640 0.002 0.000 0.200 20 D C 2.038 178.379 176.300 0.069 0.000 0.978 20 D CA 1.738 55.847 54.000 0.181 0.000 0.833 20 D CB -0.128 40.838 40.800 0.276 0.000 0.961 20 D HN 0.220 nan 8.370 nan 0.000 0.470 21 S N -0.770 114.890 115.700 -0.065 0.000 2.395 21 S HA -0.119 4.352 4.470 0.002 0.000 0.225 21 S C 2.034 176.521 174.600 -0.189 0.000 1.027 21 S CA 0.104 57.884 58.200 -0.699 0.000 0.965 21 S CB -0.884 61.964 63.200 -0.586 0.000 0.812 21 S HN 0.485 nan 8.310 nan 0.000 0.482 22 W N 2.798 124.106 121.300 0.013 0.000 2.374 22 W HA -0.027 4.633 4.660 0.000 0.000 0.288 22 W C 1.624 178.143 176.519 0.000 0.000 1.218 22 W CA 1.108 58.497 57.345 0.074 0.000 1.245 22 W CB -0.104 29.459 29.460 0.172 0.000 1.126 22 W HN 0.345 nan 8.180 nan 0.000 0.545 23 K N -0.189 120.228 120.400 0.030 0.000 2.160 23 K HA -0.200 4.122 4.320 0.002 0.000 0.206 23 K C 1.673 178.190 176.600 -0.138 0.000 1.047 23 K CA 1.688 57.943 56.287 -0.054 0.000 0.930 23 K CB -0.246 32.281 32.500 0.044 0.000 0.720 23 K HN 0.099 nan 8.250 nan 0.000 0.450 24 V N 1.234 121.080 119.914 -0.112 0.000 2.403 24 V HA -0.113 4.008 4.120 0.002 0.000 0.239 24 V C 2.064 178.019 176.094 -0.231 0.000 1.041 24 V CA 1.165 63.417 62.300 -0.081 0.000 1.051 24 V CB -0.293 31.632 31.823 0.169 0.000 0.704 24 V HN 0.304 nan 8.190 nan 0.000 0.472 25 I N -0.076 120.305 120.570 -0.316 0.000 2.546 25 I HA 0.071 4.242 4.170 0.002 0.000 0.255 25 I C 2.038 177.723 176.117 -0.720 0.000 1.163 25 I CA 1.775 62.837 61.300 -0.398 0.000 1.457 25 I CB -0.812 36.984 38.000 -0.340 0.000 1.092 25 I HN 0.239 nan 8.210 nan 0.000 0.434 26 G N 1.083 109.121 108.800 -1.270 0.000 2.813 26 G HA2 -0.074 3.887 3.960 0.002 0.000 0.209 26 G HA3 -0.074 3.887 3.960 0.002 0.000 0.209 26 G C 1.660 176.065 174.900 -0.825 0.000 1.150 26 G CA 0.599 44.633 45.100 -1.777 0.000 0.785 26 G HN 0.570 nan 8.290 nan 0.000 0.535 27 S N -0.305 115.079 115.700 -0.527 0.000 2.406 27 S HA -0.044 4.427 4.470 0.002 0.000 0.228 27 S C 0.839 175.299 174.600 -0.233 0.000 1.020 27 S CA 0.805 58.827 58.200 -0.297 0.000 0.965 27 S CB 0.165 63.246 63.200 -0.197 0.000 0.798 27 S HN 0.177 nan 8.310 nan 0.000 0.488 28 D N 0.974 121.229 120.400 -0.243 0.000 2.458 28 D HA 0.371 5.012 4.640 0.002 0.000 0.258 28 D C 0.557 176.742 176.300 -0.191 0.000 1.134 28 D CA -0.389 53.510 54.000 -0.170 0.000 0.915 28 D CB 0.801 41.524 40.800 -0.128 0.000 1.028 28 D HN 0.161 nan 8.370 nan 0.000 0.508 29 K N 1.718 122.006 120.400 -0.187 0.000 2.097 29 K HA -0.107 4.214 4.320 0.002 0.000 0.205 29 K C 1.739 178.283 176.600 -0.093 0.000 1.050 29 K CA 0.682 56.861 56.287 -0.180 0.000 0.938 29 K CB 0.383 32.761 32.500 -0.205 0.000 0.718 29 K HN 0.213 nan 8.250 nan 0.000 0.442 30 K N 0.620 120.991 120.400 -0.048 0.000 2.002 30 K HA -0.131 4.190 4.320 0.002 0.000 0.209 30 K C 2.179 178.755 176.600 -0.040 0.000 1.048 30 K CA 1.640 57.914 56.287 -0.021 0.000 0.930 30 K CB -0.277 32.221 32.500 -0.002 0.000 0.714 30 K HN 0.206 nan 8.250 nan 0.000 0.438 31 G N 0.961 109.726 108.800 -0.057 0.000 2.433 31 G HA2 -0.248 3.714 3.960 0.002 0.000 0.216 31 G HA3 -0.248 3.714 3.960 0.002 0.000 0.216 31 G C 1.324 176.177 174.900 -0.079 0.000 1.186 31 G CA 0.815 45.879 45.100 -0.061 0.000 0.779 31 G HN 0.295 nan 8.290 nan 0.000 0.543 32 N N 1.119 119.753 118.700 -0.110 0.000 2.270 32 N HA -0.049 4.692 4.740 0.002 0.000 0.181 32 N C 2.319 177.756 175.510 -0.121 0.000 1.016 32 N CA 1.118 54.089 53.050 -0.131 0.000 0.870 32 N CB -0.605 37.771 38.487 -0.185 0.000 0.979 32 N HN 0.318 nan 8.380 nan 0.000 0.431 33 G N 0.872 109.611 108.800 -0.103 0.000 2.421 33 G HA2 -0.170 3.791 3.960 0.002 0.000 0.216 33 G HA3 -0.170 3.791 3.960 0.002 0.000 0.216 33 G C 1.689 176.547 174.900 -0.071 0.000 1.171 33 G CA 0.663 45.713 45.100 -0.083 0.000 0.775 33 G HN 0.178 nan 8.290 nan 0.000 0.543 34 V N 1.579 121.464 119.914 -0.047 0.000 2.427 34 V HA -0.103 4.018 4.120 0.002 0.000 0.248 34 V C 3.328 179.384 176.094 -0.064 0.000 1.051 34 V CA 1.897 64.178 62.300 -0.032 0.000 1.048 34 V CB -0.764 31.054 31.823 -0.008 0.000 0.666 34 V HN 0.481 nan 8.190 nan 0.000 0.456 35 A N -0.262 122.513 122.820 -0.076 0.000 1.908 35 A HA -0.205 4.117 4.320 0.002 0.000 0.218 35 A C 2.242 179.752 177.584 -0.125 0.000 1.181 35 A CA 1.936 53.920 52.037 -0.088 0.000 0.627 35 A CB -0.560 18.388 19.000 -0.088 0.000 0.818 35 A HN 0.491 nan 8.150 nan 0.000 0.445 36 L N -1.243 119.892 121.223 -0.146 0.000 2.017 36 L HA -0.227 4.114 4.340 0.002 0.000 0.208 36 L C 2.866 179.575 176.870 -0.267 0.000 1.073 36 L CA 1.369 56.097 54.840 -0.187 0.000 0.745 36 L CB -0.418 41.532 42.059 -0.181 0.000 0.894 36 L HN 0.356 nan 8.230 nan 0.000 0.432 37 M N -0.636 118.791 119.600 -0.289 0.000 2.175 37 M HA -0.127 4.354 4.480 0.002 0.000 0.264 37 M C 2.534 178.442 176.300 -0.653 0.000 1.063 37 M CA 2.203 57.174 55.300 -0.548 0.000 1.119 37 M CB -1.546 30.847 32.600 -0.345 0.000 1.377 37 M HN 0.428 nan 8.290 nan 0.000 0.415 38 T N -2.860 111.546 114.554 -0.246 0.000 2.867 38 T HA -0.069 4.282 4.350 0.002 0.000 0.268 38 T C 1.769 176.403 174.700 -0.110 0.000 1.057 38 T CA 1.780 63.836 62.100 -0.074 0.000 1.136 38 T CB -0.853 68.016 68.868 0.001 0.000 0.874 38 T HN 0.269 nan 8.240 nan 0.000 0.466 39 T N 2.203 116.663 114.554 -0.156 0.000 2.821 39 T HA 0.067 4.418 4.350 0.002 0.000 0.267 39 T C 1.762 176.365 174.700 -0.160 0.000 1.046 39 T CA 1.010 63.036 62.100 -0.123 0.000 1.139 39 T CB -0.489 68.309 68.868 -0.117 0.000 0.871 39 T HN 0.211 nan 8.240 nan 0.000 0.454 40 L N 0.749 121.786 121.223 -0.310 0.000 1.989 40 L HA -0.018 4.323 4.340 0.002 0.000 0.211 40 L C 1.862 178.615 176.870 -0.195 0.000 1.071 40 L CA 1.854 56.497 54.840 -0.329 0.000 0.749 40 L CB -0.848 40.871 42.059 -0.566 0.000 0.890 40 L HN 0.143 nan 8.230 nan 0.000 0.431 41 F N -0.129 119.769 119.950 -0.087 0.000 2.234 41 F HA -0.031 4.496 4.527 0.001 0.000 0.299 41 F C 2.498 178.277 175.800 -0.034 0.000 1.087 41 F CA 0.726 58.688 58.000 -0.063 0.000 1.340 41 F CB -1.678 37.265 39.000 -0.095 0.000 1.031 41 F HN 0.205 nan 8.300 nan 0.000 0.500 42 A N -0.098 122.791 122.820 0.116 0.000 1.897 42 A HA -0.110 4.211 4.320 0.002 0.000 0.215 42 A C 1.860 179.470 177.584 0.044 0.000 1.181 42 A CA 1.802 53.878 52.037 0.066 0.000 0.620 42 A CB -0.611 18.406 19.000 0.028 0.000 0.821 42 A HN 0.225 nan 8.150 nan 0.000 0.443 43 D N -0.529 119.885 120.400 0.023 0.000 2.305 43 D HA 0.035 4.676 4.640 0.002 0.000 0.206 43 D C -0.287 176.036 176.300 0.037 0.000 0.974 43 D CA 0.683 54.694 54.000 0.019 0.000 0.871 43 D CB -0.148 40.650 40.800 -0.003 0.000 0.947 43 D HN 0.436 nan 8.370 nan 0.000 0.516 44 N N 0.311 119.046 118.700 0.060 0.000 2.791 44 N HA 0.135 4.876 4.740 0.002 0.000 0.265 44 N C 0.310 175.902 175.510 0.137 0.000 1.580 44 N CA -0.080 53.023 53.050 0.088 0.000 0.809 44 N CB 1.261 39.800 38.487 0.086 0.000 1.178 44 N HN -0.215 nan 8.380 nan 0.000 0.499 45 Q N 0.526 120.391 119.800 0.108 0.000 2.234 45 Q HA -0.194 4.147 4.340 0.002 0.000 0.206 45 Q C 1.778 177.835 176.000 0.096 0.000 0.980 45 Q CA 1.019 56.884 55.803 0.104 0.000 0.869 45 Q CB 0.068 28.841 28.738 0.057 0.000 0.912 45 Q HN 0.575 nan 8.270 nan 0.000 0.436 46 E N 0.300 120.555 120.200 0.090 0.000 2.333 46 E HA -0.164 4.187 4.350 0.002 0.000 0.198 46 E C 1.299 177.955 176.600 0.094 0.000 1.007 46 E CA 1.654 58.092 56.400 0.063 0.000 0.845 46 E CB -0.366 29.371 29.700 0.061 0.000 0.766 46 E HN 0.484 nan 8.360 nan 0.000 0.507 47 T N -1.416 113.281 114.554 0.239 0.000 3.067 47 T HA 0.151 4.503 4.350 0.002 0.000 0.257 47 T C 2.128 177.125 174.700 0.496 0.000 1.105 47 T CA 0.163 62.535 62.100 0.454 0.000 1.104 47 T CB -0.432 68.778 68.868 0.570 0.000 0.925 47 T HN 0.106 nan 8.240 nan 0.000 0.498 48 I N 2.091 122.824 120.570 0.273 0.000 2.194 48 I HA -0.123 4.048 4.170 0.002 0.000 0.246 48 I C 2.980 179.144 176.117 0.080 0.000 1.093 48 I CA 1.540 62.877 61.300 0.062 0.000 1.355 48 I CB -0.881 37.052 38.000 -0.111 0.000 1.046 48 I HN 0.447 nan 8.210 nan 0.000 0.413 49 G N -0.103 108.690 108.800 -0.012 0.000 2.450 49 G HA2 -0.272 3.689 3.960 0.002 0.000 0.220 49 G HA3 -0.272 3.689 3.960 0.002 0.000 0.220 49 G C 1.376 176.242 174.900 -0.055 0.000 1.130 49 G CA 0.632 45.679 45.100 -0.088 0.000 0.760 49 G HN 0.320 nan 8.290 nan 0.000 0.557 50 Y N -0.519 119.799 120.300 0.031 0.000 2.421 50 Y HA 0.142 4.693 4.550 0.001 0.000 0.292 50 Y C 1.401 177.097 175.900 -0.339 0.000 1.136 50 Y CA 0.096 58.097 58.100 -0.164 0.000 1.255 50 Y CB -0.219 38.077 38.460 -0.275 0.000 0.991 50 Y HN 0.203 nan 8.280 nan 0.000 0.552 51 F N 0.641 120.666 119.950 0.125 0.000 2.713 51 F HA 0.167 4.696 4.527 0.003 0.000 0.294 51 F C 1.708 177.478 175.800 -0.050 0.000 1.152 51 F CA -0.602 57.409 58.000 0.020 0.000 1.385 51 F CB -0.351 38.646 39.000 -0.005 0.000 0.981 51 F HN 0.024 nan 8.300 nan 0.000 0.514 52 K N 0.446 120.884 120.400 0.063 0.000 2.160 52 K HA -0.239 4.082 4.320 0.002 0.000 0.206 52 K C 2.072 178.684 176.600 0.021 0.000 1.047 52 K CA 1.367 57.665 56.287 0.020 0.000 0.930 52 K CB -0.350 32.150 32.500 -0.000 0.000 0.720 52 K HN 0.292 nan 8.250 nan 0.000 0.450 53 R N 1.311 121.829 120.500 0.029 0.000 2.120 53 R HA -0.021 4.320 4.340 0.002 0.000 0.234 53 R C 1.963 178.288 176.300 0.041 0.000 1.123 53 R CA 0.987 57.106 56.100 0.031 0.000 0.975 53 R CB -0.193 30.127 30.300 0.033 0.000 0.866 53 R HN 0.304 nan 8.270 nan 0.000 0.446 54 L N 0.132 121.388 121.223 0.056 0.000 2.610 54 L HA 0.131 4.472 4.340 0.002 0.000 0.232 54 L C 1.374 178.252 176.870 0.015 0.000 1.149 54 L CA 0.380 55.249 54.840 0.049 0.000 0.872 54 L CB -0.566 41.530 42.059 0.061 0.000 0.992 54 L HN 0.505 nan 8.230 nan 0.000 0.447 55 G N 0.908 109.708 108.800 0.001 0.000 2.527 55 G HA2 -0.261 3.700 3.960 0.002 0.000 0.268 55 G HA3 -0.261 3.700 3.960 0.002 0.000 0.268 55 G C -0.430 174.442 174.900 -0.047 0.000 1.175 55 G CA -0.100 44.990 45.100 -0.016 0.000 0.962 55 G HN 0.321 nan 8.290 nan 0.000 0.560 56 D N 2.122 122.495 120.400 -0.045 0.000 2.441 56 D HA 0.320 4.962 4.640 0.002 0.000 0.221 56 D C 1.821 178.074 176.300 -0.080 0.000 1.156 56 D CA 0.418 54.379 54.000 -0.065 0.000 0.896 56 D CB 1.153 41.929 40.800 -0.041 0.000 1.028 56 D HN 0.929 nan 8.370 nan 0.000 0.509 57 V N 0.807 120.627 119.914 -0.156 0.000 3.078 57 V HA -0.200 3.921 4.120 0.002 0.000 0.265 57 V C 1.919 177.957 176.094 -0.092 0.000 1.122 57 V CA 1.289 63.482 62.300 -0.179 0.000 1.141 57 V CB -0.778 30.724 31.823 -0.535 0.000 0.735 57 V HN 0.362 nan 8.190 nan 0.000 0.498 58 S N -0.219 115.436 115.700 -0.075 0.000 2.465 58 S HA -0.210 4.261 4.470 0.002 0.000 0.241 58 S C 1.847 176.442 174.600 -0.008 0.000 1.000 58 S CA 1.235 59.419 58.200 -0.027 0.000 0.964 58 S CB -0.599 62.583 63.200 -0.031 0.000 0.763 58 S HN 0.635 nan 8.310 nan 0.000 0.512 59 Q N 1.252 121.046 119.800 -0.011 0.000 2.364 59 Q HA 0.154 4.496 4.340 0.002 0.000 0.207 59 Q C 1.813 177.820 176.000 0.011 0.000 0.970 59 Q CA 0.828 56.630 55.803 -0.001 0.000 0.888 59 Q CB -1.006 27.731 28.738 -0.002 0.000 0.951 59 Q HN 0.706 nan 8.270 nan 0.000 0.469 60 G N 1.112 109.925 108.800 0.022 0.000 2.591 60 G HA2 -0.449 3.512 3.960 0.002 0.000 0.298 60 G HA3 -0.449 3.512 3.960 0.002 0.000 0.298 60 G C 0.803 175.720 174.900 0.029 0.000 1.195 60 G CA 0.653 45.772 45.100 0.032 0.000 0.989 60 G HN 0.364 nan 8.290 nan 0.000 0.551 61 M N 1.474 121.086 119.600 0.019 0.000 2.267 61 M HA 0.242 4.723 4.480 0.002 0.000 0.263 61 M C 2.680 178.990 176.300 0.018 0.000 1.063 61 M CA 2.776 58.087 55.300 0.017 0.000 1.090 61 M CB -0.733 31.871 32.600 0.007 0.000 1.392 61 M HN 1.266 nan 8.290 nan 0.000 0.422 62 A N -0.425 122.403 122.820 0.014 0.000 2.167 62 A HA 0.010 4.331 4.320 0.002 0.000 0.214 62 A C 1.080 178.673 177.584 0.016 0.000 1.151 62 A CA 0.415 52.460 52.037 0.013 0.000 0.735 62 A CB -0.837 18.168 19.000 0.008 0.000 0.802 62 A HN 0.547 nan 8.150 nan 0.000 0.467 63 N N 1.322 120.034 118.700 0.021 0.000 2.415 63 N HA 0.017 4.758 4.740 0.002 0.000 0.246 63 N C 0.298 175.829 175.510 0.036 0.000 1.078 63 N CA 0.200 53.264 53.050 0.024 0.000 0.942 63 N CB 0.739 39.240 38.487 0.022 0.000 1.140 63 N HN 0.417 nan 8.380 nan 0.000 0.501 64 D N 4.058 124.478 120.400 0.033 0.000 2.149 64 D HA -0.219 4.422 4.640 0.002 0.000 0.198 64 D C 0.759 177.093 176.300 0.056 0.000 0.990 64 D CA 1.485 55.509 54.000 0.040 0.000 0.839 64 D CB 0.150 40.969 40.800 0.032 0.000 0.948 64 D HN 0.492 nan 8.370 nan 0.000 0.460 65 K N -0.449 119.986 120.400 0.059 0.000 2.103 65 K HA -0.018 4.303 4.320 0.002 0.000 0.204 65 K C 2.214 178.884 176.600 0.116 0.000 1.052 65 K CA 0.364 56.700 56.287 0.081 0.000 0.945 65 K CB -0.089 32.452 32.500 0.067 0.000 0.722 65 K HN 0.062 nan 8.250 nan 0.000 0.443 66 L N 1.497 122.780 121.223 0.099 0.000 2.056 66 L HA -0.109 4.232 4.340 0.002 0.000 0.207 66 L C 2.307 179.265 176.870 0.146 0.000 1.078 66 L CA 1.592 56.510 54.840 0.129 0.000 0.749 66 L CB -0.339 41.779 42.059 0.097 0.000 0.901 66 L HN 0.001 nan 8.230 nan 0.000 0.433 67 R N -0.744 119.815 120.500 0.098 0.000 2.081 67 R HA -0.124 4.218 4.340 0.002 0.000 0.235 67 R C 2.183 178.538 176.300 0.092 0.000 1.131 67 R CA 1.397 57.544 56.100 0.080 0.000 0.960 67 R CB -0.786 29.546 30.300 0.054 0.000 0.856 67 R HN 0.557 nan 8.270 nan 0.000 0.436 68 G N -0.606 108.254 108.800 0.101 0.000 2.446 68 G HA2 -0.363 3.599 3.960 0.002 0.000 0.217 68 G HA3 -0.363 3.599 3.960 0.002 0.000 0.217 68 G C 1.240 176.214 174.900 0.123 0.000 1.168 68 G CA 1.400 46.559 45.100 0.099 0.000 0.771 68 G HN 0.536 nan 8.290 nan 0.000 0.551 69 H N 0.875 119.996 119.070 0.085 0.000 2.319 69 H HA -0.038 4.518 4.556 0.001 0.000 0.299 69 H C 2.740 178.120 175.328 0.085 0.000 1.092 69 H CA 2.108 58.218 56.048 0.104 0.000 1.302 69 H CB -0.117 29.731 29.762 0.142 0.000 1.373 69 H HN 0.295 nan 8.280 nan 0.000 0.497 70 S N -0.095 115.652 115.700 0.078 0.000 2.382 70 S HA -0.112 4.360 4.470 0.002 0.000 0.228 70 S C 2.264 176.847 174.600 -0.029 0.000 1.027 70 S CA 1.345 59.544 58.200 -0.002 0.000 0.991 70 S CB -0.199 63.031 63.200 0.051 0.000 0.823 70 S HN 0.401 nan 8.310 nan 0.000 0.469 71 I N 1.008 121.599 120.570 0.035 0.000 2.202 71 I HA -0.132 4.039 4.170 0.002 0.000 0.242 71 I C 2.174 178.404 176.117 0.188 0.000 1.091 71 I CA 0.891 62.257 61.300 0.110 0.000 1.368 71 I CB -0.438 37.648 38.000 0.145 0.000 1.058 71 I HN 0.140 nan 8.210 nan 0.000 0.410 72 V N 1.022 120.995 119.914 0.100 0.000 2.343 72 V HA -0.289 3.832 4.120 0.002 0.000 0.247 72 V C 2.392 178.486 176.094 -0.001 0.000 1.051 72 V CA 1.787 64.146 62.300 0.098 0.000 1.036 72 V CB -0.502 31.338 31.823 0.028 0.000 0.654 72 V HN 0.424 nan 8.190 nan 0.000 0.451 73 L N -0.761 120.361 121.223 -0.167 0.000 2.042 73 L HA -0.217 4.124 4.340 0.002 0.000 0.210 73 L C 2.456 179.224 176.870 -0.169 0.000 1.076 73 L CA 1.803 56.503 54.840 -0.233 0.000 0.749 73 L CB -0.240 41.651 42.059 -0.279 0.000 0.893 73 L HN 0.215 nan 8.230 nan 0.000 0.432 74 M N -1.374 118.180 119.600 -0.077 0.000 2.279 74 M HA -0.206 4.275 4.480 0.002 0.000 0.264 74 M C 2.124 178.369 176.300 -0.093 0.000 1.062 74 M CA 1.610 56.898 55.300 -0.021 0.000 1.099 74 M CB -1.139 31.425 32.600 -0.059 0.000 1.394 74 M HN 0.319 nan 8.290 nan 0.000 0.426 75 Y N 0.071 120.367 120.300 -0.007 0.000 2.457 75 Y HA 0.031 4.583 4.550 0.003 0.000 0.292 75 Y C 2.489 178.310 175.900 -0.131 0.000 1.125 75 Y CA 1.048 59.147 58.100 -0.001 0.000 1.254 75 Y CB -0.613 37.859 38.460 0.021 0.000 1.012 75 Y HN 0.252 nan 8.280 nan 0.000 0.555 76 A N 0.000 122.690 122.820 -0.216 0.000 1.898 76 A HA -0.124 4.197 4.320 0.002 0.000 0.216 76 A C 2.133 179.153 177.584 -0.941 0.000 1.181 76 A CA 1.370 52.993 52.037 -0.689 0.000 0.620 76 A CB -0.910 17.335 19.000 -1.258 0.000 0.819 76 A HN 0.452 nan 8.150 nan 0.000 0.442 77 L N -1.074 119.737 121.223 -0.688 0.000 2.109 77 L HA -0.193 4.149 4.340 0.002 0.000 0.207 77 L C 2.807 179.244 176.870 -0.723 0.000 1.086 77 L CA 1.518 55.950 54.840 -0.680 0.000 0.760 77 L CB -0.525 41.258 42.059 -0.460 0.000 0.910 77 L HN 0.473 nan 8.230 nan 0.000 0.437 78 Q N 0.998 120.513 119.800 -0.475 0.000 2.061 78 Q HA -0.265 4.076 4.340 0.002 0.000 0.204 78 Q C 2.001 177.915 176.000 -0.144 0.000 0.984 78 Q CA 2.130 57.799 55.803 -0.222 0.000 0.846 78 Q CB -0.338 28.456 28.738 0.092 0.000 0.902 78 Q HN 0.338 nan 8.270 nan 0.000 0.421 79 N N -0.649 118.004 118.700 -0.078 0.000 2.069 79 N HA -0.154 4.587 4.740 0.002 0.000 0.191 79 N C 1.411 176.990 175.510 0.115 0.000 1.031 79 N CA 1.514 54.594 53.050 0.049 0.000 0.852 79 N CB -0.390 38.168 38.487 0.119 0.000 1.018 79 N HN 0.251 nan 8.380 nan 0.000 0.423 80 F N 1.303 121.209 119.950 -0.074 0.000 2.095 80 F HA -0.109 4.419 4.527 0.001 0.000 0.298 80 F C 2.367 178.048 175.800 -0.198 0.000 1.104 80 F CA 0.414 58.343 58.000 -0.118 0.000 1.232 80 F CB -0.981 37.928 39.000 -0.152 0.000 0.987 80 F HN 0.048 nan 8.300 nan 0.000 0.475 81 I N 0.200 120.695 120.570 -0.125 0.000 2.286 81 I HA -0.250 3.922 4.170 0.002 0.000 0.248 81 I C 1.833 177.895 176.117 -0.092 0.000 1.115 81 I CA 1.472 62.636 61.300 -0.227 0.000 1.392 81 I CB -1.178 36.514 38.000 -0.513 0.000 1.065 81 I HN 0.101 nan 8.210 nan 0.000 0.418 82 D N 0.286 120.665 120.400 -0.035 0.000 2.269 82 D HA -0.109 4.533 4.640 0.002 0.000 0.208 82 D C 1.802 178.113 176.300 0.019 0.000 0.963 82 D CA 0.697 54.706 54.000 0.015 0.000 0.864 82 D CB -0.020 40.810 40.800 0.050 0.000 0.936 82 D HN 0.338 nan 8.370 nan 0.000 0.505 83 Q N 0.021 119.837 119.800 0.026 0.000 2.280 83 Q HA 0.184 4.525 4.340 0.002 0.000 0.201 83 Q C 2.146 178.131 176.000 -0.025 0.000 0.890 83 Q CA -0.148 55.666 55.803 0.019 0.000 0.947 83 Q CB 0.301 29.070 28.738 0.052 0.000 1.081 83 Q HN 0.369 nan 8.270 nan 0.000 0.502 84 L N 0.462 121.654 121.223 -0.051 0.000 2.079 84 L HA -0.195 4.146 4.340 0.002 0.000 0.210 84 L C 1.140 177.962 176.870 -0.081 0.000 1.081 84 L CA 1.197 55.983 54.840 -0.089 0.000 0.752 84 L CB -0.162 41.832 42.059 -0.108 0.000 0.896 84 L HN 0.113 nan 8.230 nan 0.000 0.433 85 D N -0.637 119.731 120.400 -0.053 0.000 2.355 85 D HA -0.042 4.599 4.640 0.002 0.000 0.218 85 D C 0.572 176.848 176.300 -0.040 0.000 1.004 85 D CA 0.561 54.533 54.000 -0.046 0.000 0.880 85 D CB -0.072 40.712 40.800 -0.027 0.000 0.911 85 D HN 0.142 nan 8.370 nan 0.000 0.528 86 N N 0.468 119.147 118.700 -0.035 0.000 2.682 86 N HA 0.146 4.887 4.740 0.002 0.000 0.252 86 N C -2.161 173.328 175.510 -0.036 0.000 1.081 86 N CA -1.875 51.162 53.050 -0.020 0.000 0.844 86 N CB 1.946 40.436 38.487 0.004 0.000 1.167 86 N HN -0.279 nan 8.380 nan 0.000 0.523 87 P HA -0.130 nan 4.420 nan 0.000 0.217 87 P C 0.619 177.914 177.300 -0.008 0.000 1.148 87 P CA 1.195 64.200 63.100 -0.159 0.000 0.834 87 P CB 0.464 31.920 31.700 -0.407 0.000 0.783 88 D N -1.029 119.440 120.400 0.115 0.000 2.144 88 D HA -0.127 4.514 4.640 0.002 0.000 0.200 88 D C 1.288 177.633 176.300 0.075 0.000 0.978 88 D CA 1.078 55.174 54.000 0.161 0.000 0.833 88 D CB -0.269 40.611 40.800 0.133 0.000 0.961 88 D HN 0.213 nan 8.370 nan 0.000 0.470 89 D N 0.582 121.008 120.400 0.044 0.000 2.137 89 D HA -0.077 4.564 4.640 0.002 0.000 0.202 89 D C 2.202 178.522 176.300 0.033 0.000 0.970 89 D CA 0.100 54.121 54.000 0.035 0.000 0.837 89 D CB -0.282 40.538 40.800 0.033 0.000 0.981 89 D HN 0.097 nan 8.370 nan 0.000 0.475 90 L N 0.950 122.177 121.223 0.007 0.000 2.012 90 L HA -0.168 4.173 4.340 0.002 0.000 0.210 90 L C 2.238 179.085 176.870 -0.038 0.000 1.073 90 L CA 1.400 56.227 54.840 -0.023 0.000 0.748 90 L CB -0.528 41.472 42.059 -0.099 0.000 0.891 90 L HN -0.132 nan 8.230 nan 0.000 0.431 91 V N -0.330 119.571 119.914 -0.021 0.000 2.332 91 V HA -0.362 3.759 4.120 0.002 0.000 0.248 91 V C 2.809 178.908 176.094 0.009 0.000 1.055 91 V CA 1.829 64.127 62.300 -0.002 0.000 1.038 91 V CB -0.917 30.958 31.823 0.086 0.000 0.651 91 V HN 0.875 nan 8.190 nan 0.000 0.450 92 C N 0.131 119.443 119.300 0.021 0.000 2.448 92 C HA 0.036 4.497 4.460 0.002 0.000 0.280 92 C C 2.573 177.564 174.990 0.001 0.000 1.398 92 C CA 0.497 59.519 59.018 0.006 0.000 1.774 92 C CB -1.475 26.267 27.740 0.004 0.000 1.888 92 C HN 0.490 nan 8.230 nan 0.000 0.519 93 V N -0.032 119.907 119.914 0.042 0.000 2.535 93 V HA 0.012 4.133 4.120 0.002 0.000 0.246 93 V C 2.383 178.586 176.094 0.182 0.000 1.045 93 V CA 1.750 64.095 62.300 0.075 0.000 1.058 93 V CB -1.313 30.644 31.823 0.223 0.000 0.689 93 V HN 0.371 nan 8.190 nan 0.000 0.461 94 V N 1.147 121.149 119.914 0.147 0.000 2.287 94 V HA -0.259 3.862 4.120 0.002 0.000 0.248 94 V C 2.853 178.994 176.094 0.078 0.000 1.053 94 V CA 2.702 65.053 62.300 0.086 0.000 1.027 94 V CB -0.776 30.948 31.823 -0.165 0.000 0.646 94 V HN 0.634 nan 8.190 nan 0.000 0.447 95 E N -0.390 119.819 120.200 0.015 0.000 2.153 95 E HA -0.240 4.111 4.350 0.002 0.000 0.194 95 E C 2.312 178.911 176.600 -0.001 0.000 0.988 95 E CA 0.941 57.340 56.400 -0.000 0.000 0.811 95 E CB -0.166 29.526 29.700 -0.014 0.000 0.746 95 E HN 0.378 nan 8.360 nan 0.000 0.466 96 K N 0.768 121.135 120.400 -0.054 0.000 2.025 96 K HA -0.131 4.191 4.320 0.002 0.000 0.207 96 K C 1.857 178.401 176.600 -0.094 0.000 1.049 96 K CA 1.181 57.381 56.287 -0.145 0.000 0.933 96 K CB -0.190 32.120 32.500 -0.317 0.000 0.714 96 K HN 0.058 nan 8.250 nan 0.000 0.438 97 F N 1.115 121.163 119.950 0.163 0.000 2.293 97 F HA -0.020 4.509 4.527 0.003 0.000 0.300 97 F C 2.438 178.402 175.800 0.274 0.000 1.086 97 F CA 0.834 58.981 58.000 0.245 0.000 1.375 97 F CB -0.833 38.368 39.000 0.334 0.000 1.045 97 F HN 0.104 nan 8.300 nan 0.000 0.516 98 A N -0.062 122.917 122.820 0.266 0.000 1.902 98 A HA -0.136 4.185 4.320 0.002 0.000 0.217 98 A C 2.407 180.082 177.584 0.151 0.000 1.181 98 A CA 1.911 54.022 52.037 0.123 0.000 0.623 98 A CB -1.223 17.775 19.000 -0.003 0.000 0.818 98 A HN 0.157 nan 8.150 nan 0.000 0.443 99 V N 0.818 120.794 119.914 0.104 0.000 2.392 99 V HA -0.326 3.795 4.120 0.002 0.000 0.249 99 V C 2.119 178.260 176.094 0.078 0.000 1.059 99 V CA 2.335 64.675 62.300 0.066 0.000 1.051 99 V CB -1.253 30.585 31.823 0.026 0.000 0.658 99 V HN 0.665 nan 8.190 nan 0.000 0.455 100 N N -0.765 118.008 118.700 0.121 0.000 2.223 100 N HA -0.180 4.561 4.740 0.002 0.000 0.185 100 N C 1.717 177.149 175.510 -0.130 0.000 1.016 100 N CA 1.423 54.489 53.050 0.026 0.000 0.863 100 N CB -0.174 38.360 38.487 0.080 0.000 0.983 100 N HN 0.638 nan 8.380 nan 0.000 0.429 101 H N -0.280 118.855 119.070 0.108 0.000 2.465 101 H HA 0.205 4.762 4.556 0.002 0.000 0.289 101 H C 1.813 177.153 175.328 0.021 0.000 1.022 101 H CA 0.428 56.524 56.048 0.079 0.000 1.340 101 H CB 0.177 30.031 29.762 0.153 0.000 1.437 101 H HN 0.111 nan 8.280 nan 0.000 0.539 102 I N 0.707 121.349 120.570 0.119 0.000 2.208 102 I HA -0.270 3.902 4.170 0.002 0.000 0.245 102 I C 2.219 178.351 176.117 0.026 0.000 1.097 102 I CA 1.789 63.122 61.300 0.055 0.000 1.363 102 I CB -0.329 37.695 38.000 0.040 0.000 1.051 102 I HN 0.434 nan 8.210 nan 0.000 0.413 103 T N -1.575 112.987 114.554 0.013 0.000 2.929 103 T HA -0.141 4.210 4.350 0.002 0.000 0.271 103 T C 1.716 176.407 174.700 -0.015 0.000 1.085 103 T CA 0.865 62.963 62.100 -0.002 0.000 1.125 103 T CB -0.246 68.618 68.868 -0.008 0.000 0.874 103 T HN 0.117 nan 8.240 nan 0.000 0.494 104 R N 0.730 121.207 120.500 -0.040 0.000 2.388 104 R HA 0.297 4.638 4.340 0.002 0.000 0.247 104 R C 0.170 176.431 176.300 -0.066 0.000 0.931 104 R CA -0.260 55.798 56.100 -0.071 0.000 1.082 104 R CB -0.158 30.044 30.300 -0.162 0.000 1.135 104 R HN 0.149 nan 8.270 nan 0.000 0.525 105 K N 0.319 120.710 120.400 -0.015 0.000 3.077 105 K HA -0.180 4.141 4.320 0.002 0.000 0.264 105 K C -0.525 176.062 176.600 -0.022 0.000 1.008 105 K CA 0.661 56.954 56.287 0.010 0.000 0.740 105 K CB -1.634 30.898 32.500 0.054 0.000 1.273 105 K HN 0.158 nan 8.250 nan 0.000 0.477 106 I N 1.326 121.878 120.570 -0.030 0.000 2.325 106 I HA 0.073 4.244 4.170 0.002 0.000 0.291 106 I C 1.471 177.625 176.117 0.062 0.000 1.019 106 I CA -0.414 60.872 61.300 -0.022 0.000 1.302 106 I CB 1.053 39.096 38.000 0.071 0.000 1.401 106 I HN 0.216 nan 8.210 nan 0.000 0.485 107 S N 4.942 120.681 115.700 0.066 0.000 2.645 107 S HA 0.505 4.976 4.470 0.002 0.000 0.266 107 S C 1.297 175.951 174.600 0.091 0.000 1.258 107 S CA -0.072 58.169 58.200 0.068 0.000 0.990 107 S CB 1.558 64.800 63.200 0.069 0.000 0.967 107 S HN 0.681 nan 8.310 nan 0.000 0.556 108 A N 1.416 124.270 122.820 0.057 0.000 1.908 108 A HA 0.100 4.422 4.320 0.002 0.000 0.218 108 A C 2.404 180.056 177.584 0.113 0.000 1.181 108 A CA 1.969 54.041 52.037 0.058 0.000 0.627 108 A CB -1.757 17.253 19.000 0.017 0.000 0.818 108 A HN 1.358 nan 8.150 nan 0.000 0.445 109 A N -0.267 122.608 122.820 0.092 0.000 1.877 109 A HA -0.199 4.122 4.320 0.002 0.000 0.216 109 A C 1.949 179.601 177.584 0.114 0.000 1.186 109 A CA 1.744 53.837 52.037 0.093 0.000 0.620 109 A CB -0.563 18.482 19.000 0.075 0.000 0.822 109 A HN 0.646 nan 8.150 nan 0.000 0.443 110 E N -1.591 118.685 120.200 0.126 0.000 2.072 110 E HA -0.146 4.206 4.350 0.002 0.000 0.191 110 E C 1.768 178.450 176.600 0.136 0.000 0.985 110 E CA 1.100 57.578 56.400 0.130 0.000 0.801 110 E CB -0.258 29.517 29.700 0.125 0.000 0.750 110 E HN 0.672 nan 8.360 nan 0.000 0.452 111 F N 1.181 121.139 119.950 0.013 0.000 2.161 111 F HA -0.114 4.415 4.527 0.004 0.000 0.300 111 F C 2.177 177.981 175.800 0.007 0.000 1.089 111 F CA 1.653 59.647 58.000 -0.010 0.000 1.282 111 F CB -0.309 38.658 39.000 -0.054 0.000 1.010 111 F HN -0.018 nan 8.300 nan 0.000 0.485 112 G N -0.254 108.670 108.800 0.206 0.000 2.535 112 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 112 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 112 G C 1.603 176.524 174.900 0.035 0.000 1.122 112 G CA 0.456 45.630 45.100 0.122 0.000 0.769 112 G HN 0.333 nan 8.290 nan 0.000 0.549 113 K N -0.478 119.931 120.400 0.015 0.000 2.360 113 K HA 0.002 4.323 4.320 0.002 0.000 0.201 113 K C 2.005 178.572 176.600 -0.055 0.000 1.046 113 K CA 0.293 56.580 56.287 -0.000 0.000 0.945 113 K CB -0.078 32.439 32.500 0.028 0.000 0.750 113 K HN 0.326 nan 8.250 nan 0.000 0.464 114 I N 1.892 122.386 120.570 -0.127 0.000 2.756 114 I HA -0.210 3.961 4.170 0.002 0.000 0.262 114 I C 1.314 177.375 176.117 -0.094 0.000 1.225 114 I CA 1.035 62.236 61.300 -0.165 0.000 1.472 114 I CB -0.209 37.604 38.000 -0.311 0.000 1.094 114 I HN 0.153 nan 8.210 nan 0.000 0.454 115 N N 0.761 119.439 118.700 -0.035 0.000 2.166 115 N HA -0.124 4.618 4.740 0.002 0.000 0.186 115 N C 1.878 177.383 175.510 -0.009 0.000 1.019 115 N CA 1.401 54.455 53.050 0.007 0.000 0.856 115 N CB -0.610 37.903 38.487 0.043 0.000 0.993 115 N HN 0.530 nan 8.380 nan 0.000 0.426 116 G N 2.057 110.845 108.800 -0.020 0.000 2.453 116 G HA2 -0.165 3.796 3.960 0.002 0.000 0.215 116 G HA3 -0.165 3.796 3.960 0.002 0.000 0.215 116 G C -0.735 174.136 174.900 -0.048 0.000 1.201 116 G CA 0.546 45.633 45.100 -0.023 0.000 0.784 116 G HN 0.311 nan 8.290 nan 0.000 0.545 117 P HA -0.125 nan 4.420 nan 0.000 0.216 117 P C 1.952 179.178 177.300 -0.122 0.000 1.157 117 P CA 0.990 64.023 63.100 -0.112 0.000 0.880 117 P CB -0.095 31.513 31.700 -0.154 0.000 0.791 118 I N -0.724 119.768 120.570 -0.130 0.000 2.179 118 I HA -0.280 3.891 4.170 0.002 0.000 0.242 118 I C 2.500 178.535 176.117 -0.137 0.000 1.088 118 I CA 1.570 62.759 61.300 -0.184 0.000 1.357 118 I CB -0.499 37.397 38.000 -0.172 0.000 1.051 118 I HN -0.040 nan 8.210 nan 0.000 0.409 119 K N 1.426 121.793 120.400 -0.056 0.000 2.063 119 K HA -0.218 4.103 4.320 0.002 0.000 0.208 119 K C 2.131 178.721 176.600 -0.018 0.000 1.048 119 K CA 1.563 57.846 56.287 -0.007 0.000 0.928 119 K CB 0.039 32.551 32.500 0.020 0.000 0.713 119 K HN 0.204 nan 8.250 nan 0.000 0.442 120 K N 0.030 120.406 120.400 -0.038 0.000 2.057 120 K HA -0.086 4.235 4.320 0.002 0.000 0.206 120 K C 2.019 178.589 176.600 -0.050 0.000 1.050 120 K CA 1.337 57.602 56.287 -0.037 0.000 0.935 120 K CB 0.009 32.482 32.500 -0.045 0.000 0.715 120 K HN 0.001 nan 8.250 nan 0.000 0.439 121 V N 1.909 121.772 119.914 -0.085 0.000 2.427 121 V HA -0.212 3.910 4.120 0.002 0.000 0.248 121 V C 2.210 178.262 176.094 -0.070 0.000 1.051 121 V CA 1.433 63.675 62.300 -0.097 0.000 1.048 121 V CB -0.375 31.358 31.823 -0.149 0.000 0.666 121 V HN 0.260 nan 8.190 nan 0.000 0.456 122 L N 0.201 121.380 121.223 -0.074 0.000 2.017 122 L HA -0.177 4.164 4.340 0.002 0.000 0.208 122 L C 2.726 179.666 176.870 0.117 0.000 1.073 122 L CA 1.699 56.553 54.840 0.023 0.000 0.745 122 L CB -0.785 41.280 42.059 0.011 0.000 0.894 122 L HN 0.358 nan 8.230 nan 0.000 0.432 123 A N -0.058 122.796 122.820 0.056 0.000 1.972 123 A HA -0.223 4.098 4.320 0.002 0.000 0.219 123 A C 2.499 180.085 177.584 0.003 0.000 1.169 123 A CA 1.885 53.944 52.037 0.037 0.000 0.635 123 A CB -0.688 18.325 19.000 0.022 0.000 0.810 123 A HN 0.544 nan 8.150 nan 0.000 0.446 124 S N -0.732 114.964 115.700 -0.007 0.000 2.447 124 S HA -0.066 4.405 4.470 0.002 0.000 0.233 124 S C 1.270 175.850 174.600 -0.033 0.000 1.006 124 S CA 1.206 59.391 58.200 -0.025 0.000 0.957 124 S CB -0.102 63.077 63.200 -0.034 0.000 0.773 124 S HN 0.404 nan 8.310 nan 0.000 0.507 125 K N 1.572 121.970 120.400 -0.004 0.000 2.437 125 K HA 0.274 4.595 4.320 0.002 0.000 0.205 125 K C -0.068 176.383 176.600 -0.249 0.000 1.026 125 K CA -0.174 56.089 56.287 -0.041 0.000 1.153 125 K CB -0.412 32.167 32.500 0.132 0.000 0.863 125 K HN 0.405 nan 8.250 nan 0.000 0.502 126 N N 0.735 119.323 118.700 -0.187 0.000 2.747 126 N HA -0.192 4.549 4.740 0.002 0.000 0.249 126 N C -1.036 174.256 175.510 -0.362 0.000 1.107 126 N CA 0.656 53.560 53.050 -0.244 0.000 0.707 126 N CB -1.427 36.899 38.487 -0.268 0.000 1.054 126 N HN 0.130 nan 8.380 nan 0.000 0.555 127 F N 1.259 121.129 119.950 -0.133 0.000 2.371 127 F HA 0.448 4.975 4.527 0.000 0.000 0.363 127 F C 1.699 177.523 175.800 0.039 0.000 1.122 127 F CA -0.197 57.682 58.000 -0.202 0.000 1.129 127 F CB 0.976 39.759 39.000 -0.361 0.000 1.173 127 F HN -0.039 nan 8.300 nan 0.000 0.489 128 G N 1.976 110.965 108.800 0.316 0.000 2.489 128 G HA2 0.016 3.978 3.960 0.002 0.000 0.271 128 G HA3 0.016 3.978 3.960 0.002 0.000 0.271 128 G C 0.665 175.746 174.900 0.302 0.000 1.427 128 G CA -0.404 44.851 45.100 0.258 0.000 1.057 128 G HN 0.510 nan 8.290 nan 0.000 0.532 129 D N -0.586 119.925 120.400 0.185 0.000 2.158 129 D HA -0.140 4.501 4.640 0.002 0.000 0.197 129 D C 2.070 178.446 176.300 0.128 0.000 0.995 129 D CA 1.055 55.139 54.000 0.139 0.000 0.846 129 D CB -0.031 40.821 40.800 0.086 0.000 0.941 129 D HN 0.482 nan 8.370 nan 0.000 0.456 130 K N -0.076 120.384 120.400 0.099 0.000 2.063 130 K HA -0.201 4.121 4.320 0.002 0.000 0.208 130 K C 2.078 178.629 176.600 -0.081 0.000 1.048 130 K CA 1.171 57.430 56.287 -0.046 0.000 0.928 130 K CB -0.183 32.216 32.500 -0.170 0.000 0.713 130 K HN 0.212 nan 8.250 nan 0.000 0.442 131 Y N 0.188 120.590 120.300 0.169 0.000 2.220 131 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 131 Y C 2.426 178.498 175.900 0.287 0.000 1.129 131 Y CA 1.082 59.319 58.100 0.228 0.000 1.161 131 Y CB -0.413 38.214 38.460 0.279 0.000 0.997 131 Y HN 0.178 nan 8.280 nan 0.000 0.522 132 A N 0.251 123.285 122.820 0.356 0.000 1.933 132 A HA -0.273 4.049 4.320 0.002 0.000 0.218 132 A C 1.987 179.700 177.584 0.214 0.000 1.175 132 A CA 2.139 54.334 52.037 0.264 0.000 0.628 132 A CB -0.977 18.124 19.000 0.168 0.000 0.814 132 A HN 0.557 nan 8.150 nan 0.000 0.444 133 N N -0.227 118.557 118.700 0.140 0.000 2.188 133 N HA -0.024 4.718 4.740 0.002 0.000 0.184 133 N C 1.725 177.267 175.510 0.053 0.000 1.018 133 N CA 1.477 54.573 53.050 0.078 0.000 0.858 133 N CB -0.277 38.230 38.487 0.033 0.000 0.989 133 N HN 0.366 nan 8.380 nan 0.000 0.426 134 A N -0.448 122.395 122.820 0.039 0.000 1.877 134 A HA -0.111 4.210 4.320 0.002 0.000 0.216 134 A C 1.899 179.428 177.584 -0.092 0.000 1.186 134 A CA 1.182 53.181 52.037 -0.065 0.000 0.620 134 A CB -1.227 17.701 19.000 -0.121 0.000 0.822 134 A HN 0.558 nan 8.150 nan 0.000 0.443 135 W N -0.269 121.042 121.300 0.019 0.000 2.363 135 W HA -0.011 4.651 4.660 0.004 0.000 0.296 135 W C 2.719 179.247 176.519 0.015 0.000 1.212 135 W CA 1.416 58.773 57.345 0.020 0.000 1.260 135 W CB -0.127 29.355 29.460 0.037 0.000 1.131 135 W HN 0.395 nan 8.180 nan 0.000 0.530 136 A N 0.331 123.273 122.820 0.205 0.000 1.972 136 A HA -0.223 4.098 4.320 0.002 0.000 0.219 136 A C 1.868 179.486 177.584 0.057 0.000 1.169 136 A CA 1.791 53.902 52.037 0.124 0.000 0.635 136 A CB -0.567 18.488 19.000 0.092 0.000 0.810 136 A HN 0.321 nan 8.150 nan 0.000 0.446 137 K N -1.016 119.386 120.400 0.004 0.000 2.097 137 K HA -0.063 4.258 4.320 0.002 0.000 0.205 137 K C 1.872 178.422 176.600 -0.084 0.000 1.050 137 K CA 1.231 57.488 56.287 -0.050 0.000 0.938 137 K CB -0.288 32.161 32.500 -0.085 0.000 0.718 137 K HN 0.395 nan 8.250 nan 0.000 0.442 138 L N 0.899 122.056 121.223 -0.111 0.000 2.056 138 L HA -0.121 4.220 4.340 0.002 0.000 0.207 138 L C 1.962 178.798 176.870 -0.056 0.000 1.078 138 L CA 1.400 56.148 54.840 -0.154 0.000 0.749 138 L CB -0.255 41.654 42.059 -0.249 0.000 0.901 138 L HN -0.119 nan 8.230 nan 0.000 0.433 139 V N 0.263 120.229 119.914 0.087 0.000 2.392 139 V HA -0.307 3.814 4.120 0.002 0.000 0.249 139 V C 2.782 178.928 176.094 0.088 0.000 1.059 139 V CA 1.604 64.018 62.300 0.189 0.000 1.051 139 V CB -1.424 30.543 31.823 0.239 0.000 0.658 139 V HN 0.604 nan 8.190 nan 0.000 0.455 140 A N -0.383 122.452 122.820 0.027 0.000 2.070 140 A HA -0.124 4.198 4.320 0.002 0.000 0.220 140 A C 2.342 179.881 177.584 -0.076 0.000 1.159 140 A CA 1.734 53.762 52.037 -0.014 0.000 0.656 140 A CB -0.511 18.478 19.000 -0.018 0.000 0.800 140 A HN 0.375 nan 8.150 nan 0.000 0.453 141 V N -0.478 119.363 119.914 -0.122 0.000 2.427 141 V HA -0.205 3.916 4.120 0.002 0.000 0.248 141 V C 2.514 178.486 176.094 -0.204 0.000 1.051 141 V CA 1.974 64.169 62.300 -0.175 0.000 1.048 141 V CB -0.639 31.036 31.823 -0.247 0.000 0.666 141 V HN 0.398 nan 8.190 nan 0.000 0.456 142 V N -0.562 119.207 119.914 -0.242 0.000 2.453 142 V HA -0.251 3.870 4.120 0.002 0.000 0.247 142 V C 2.399 178.272 176.094 -0.368 0.000 1.048 142 V CA 1.622 63.712 62.300 -0.349 0.000 1.049 142 V CB -0.769 30.754 31.823 -0.500 0.000 0.672 142 V HN 0.543 nan 8.190 nan 0.000 0.457 143 Q N 0.267 119.913 119.800 -0.257 0.000 2.181 143 Q HA -0.200 4.141 4.340 0.002 0.000 0.205 143 Q C 2.384 178.313 176.000 -0.118 0.000 0.980 143 Q CA 1.739 57.445 55.803 -0.162 0.000 0.862 143 Q CB -0.434 28.282 28.738 -0.037 0.000 0.905 143 Q HN 0.679 nan 8.270 nan 0.000 0.429 144 A N 0.731 123.487 122.820 -0.107 0.000 2.070 144 A HA -0.055 4.267 4.320 0.002 0.000 0.220 144 A C 2.057 179.593 177.584 -0.080 0.000 1.159 144 A CA 1.462 53.452 52.037 -0.078 0.000 0.656 144 A CB -0.352 18.604 19.000 -0.073 0.000 0.800 144 A HN 0.372 nan 8.150 nan 0.000 0.453 145 A N -1.325 121.427 122.820 -0.113 0.000 2.275 145 A HA 0.554 4.875 4.320 0.002 0.000 0.212 145 A C 0.819 178.348 177.584 -0.091 0.000 1.201 145 A CA -0.080 51.901 52.037 -0.094 0.000 0.843 145 A CB -0.114 18.824 19.000 -0.104 0.000 0.873 145 A HN 0.405 nan 8.150 nan 0.000 0.492 146 L N 0.000 121.158 121.223 -0.108 0.000 2.949 146 L HA 0.000 4.341 4.340 0.002 0.000 0.249 146 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 146 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502