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 4hbi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI ILMYALQNFI 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 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.218 63.200 0.029 0.000 0.593 3 V N 1.960 121.849 119.914 -0.042 0.000 2.407 3 V HA -0.184 3.874 4.120 -0.102 0.000 0.248 3 V C 1.744 177.761 176.094 -0.128 0.000 1.055 3 V CA 1.783 64.006 62.300 -0.129 0.000 1.049 3 V CB -0.832 30.862 31.823 -0.214 0.000 0.662 3 V HN 0.904 nan 8.190 nan 0.000 0.455 4 Y N 0.885 121.147 120.300 -0.065 0.000 2.207 4 Y HA -0.228 4.262 4.550 -0.101 0.000 0.287 4 Y C 2.430 178.295 175.900 -0.058 0.000 1.156 4 Y CA 1.908 59.971 58.100 -0.061 0.000 1.182 4 Y CB -0.452 37.980 38.460 -0.047 0.000 0.979 4 Y HN 0.309 nan 8.280 nan 0.000 0.521 5 D N -0.748 119.718 120.400 0.109 0.000 2.144 5 D HA -0.124 4.455 4.640 -0.102 0.000 0.200 5 D C 2.205 178.505 176.300 -0.000 0.000 0.978 5 D CA 1.309 55.335 54.000 0.043 0.000 0.833 5 D CB -0.405 40.412 40.800 0.027 0.000 0.961 5 D HN 0.319 nan 8.370 nan 0.000 0.470 6 A N 0.635 123.438 122.820 -0.028 0.000 1.929 6 A HA 0.102 4.361 4.320 -0.102 0.000 0.216 6 A C 2.232 179.770 177.584 -0.077 0.000 1.176 6 A CA 1.619 53.623 52.037 -0.056 0.000 0.628 6 A CB -0.583 18.370 19.000 -0.079 0.000 0.816 6 A HN 0.204 nan 8.150 nan 0.000 0.444 7 A N -0.014 122.750 122.820 -0.092 0.000 2.019 7 A HA 0.189 4.448 4.320 -0.102 0.000 0.219 7 A C 2.361 179.907 177.584 -0.062 0.000 1.164 7 A CA 1.724 53.696 52.037 -0.109 0.000 0.644 7 A CB -0.808 18.108 19.000 -0.141 0.000 0.805 7 A HN 1.031 nan 8.150 nan 0.000 0.449 8 A N -1.139 121.668 122.820 -0.023 0.000 2.070 8 A HA -0.163 4.096 4.320 -0.102 0.000 0.220 8 A C 2.004 179.569 177.584 -0.032 0.000 1.159 8 A CA 1.825 53.853 52.037 -0.014 0.000 0.656 8 A CB -0.362 18.639 19.000 0.002 0.000 0.800 8 A HN 0.519 nan 8.150 nan 0.000 0.453 9 Q N -0.627 119.147 119.800 -0.044 0.000 2.435 9 Q HA 0.149 4.428 4.340 -0.102 0.000 0.207 9 Q C 0.129 176.090 176.000 -0.065 0.000 0.956 9 Q CA 0.424 56.198 55.803 -0.048 0.000 0.917 9 Q CB -0.327 28.382 28.738 -0.047 0.000 0.997 9 Q HN 0.648 nan 8.270 nan 0.000 0.497 10 L N 2.153 123.328 121.223 -0.080 0.000 2.375 10 L HA 0.214 4.493 4.340 -0.102 0.000 0.276 10 L C 0.329 177.152 176.870 -0.079 0.000 1.162 10 L CA -0.595 54.185 54.840 -0.100 0.000 0.991 10 L CB -0.296 41.685 42.059 -0.130 0.000 1.315 10 L HN 0.114 nan 8.230 nan 0.000 0.431 11 T N -1.540 112.972 114.554 -0.070 0.000 2.788 11 T HA 0.379 4.668 4.350 -0.102 0.000 0.280 11 T C 1.462 176.127 174.700 -0.058 0.000 0.984 11 T CA -0.114 61.953 62.100 -0.055 0.000 0.972 11 T CB 1.697 70.537 68.868 -0.047 0.000 1.039 11 T HN 0.426 nan 8.240 nan 0.000 0.530 12 A N 0.607 123.400 122.820 -0.045 0.000 1.917 12 A HA -0.153 4.106 4.320 -0.102 0.000 0.219 12 A C 2.069 179.626 177.584 -0.045 0.000 1.182 12 A CA 1.935 53.948 52.037 -0.041 0.000 0.633 12 A CB -1.067 17.916 19.000 -0.028 0.000 0.819 12 A HN 0.936 nan 8.150 nan 0.000 0.448 13 D N -0.513 119.858 120.400 -0.048 0.000 2.149 13 D HA -0.057 4.521 4.640 -0.102 0.000 0.201 13 D C 2.091 178.344 176.300 -0.079 0.000 0.972 13 D CA 1.302 55.269 54.000 -0.055 0.000 0.835 13 D CB -0.191 40.577 40.800 -0.055 0.000 0.966 13 D HN 0.261 nan 8.370 nan 0.000 0.476 14 V N 1.763 121.623 119.914 -0.090 0.000 2.295 14 V HA -0.242 3.817 4.120 -0.102 0.000 0.246 14 V C 2.396 178.408 176.094 -0.136 0.000 1.049 14 V CA 1.569 63.798 62.300 -0.119 0.000 1.024 14 V CB -0.354 31.399 31.823 -0.118 0.000 0.648 14 V HN 0.147 nan 8.190 nan 0.000 0.447 15 K N 0.080 120.409 120.400 -0.118 0.000 2.097 15 K HA -0.249 4.010 4.320 -0.102 0.000 0.206 15 K C 2.238 178.791 176.600 -0.079 0.000 1.049 15 K CA 1.541 57.756 56.287 -0.121 0.000 0.933 15 K CB -0.233 32.210 32.500 -0.094 0.000 0.717 15 K HN 0.224 nan 8.250 nan 0.000 0.442 16 K N 1.814 122.187 120.400 -0.046 0.000 2.026 16 K HA -0.157 4.102 4.320 -0.102 0.000 0.208 16 K C 1.422 178.047 176.600 0.042 0.000 1.048 16 K CA 1.849 58.137 56.287 0.001 0.000 0.929 16 K CB -0.273 32.228 32.500 0.002 0.000 0.713 16 K HN 0.021 nan 8.250 nan 0.000 0.439 17 D N 0.195 120.597 120.400 0.003 0.000 2.144 17 D HA -0.113 4.466 4.640 -0.102 0.000 0.200 17 D C 1.955 178.357 176.300 0.170 0.000 0.978 17 D CA 1.005 55.054 54.000 0.082 0.000 0.833 17 D CB -0.112 40.565 40.800 -0.205 0.000 0.961 17 D HN 0.196 nan 8.370 nan 0.000 0.470 18 L N 0.349 121.542 121.223 -0.049 0.000 2.017 18 L HA -0.145 4.134 4.340 -0.102 0.000 0.208 18 L C 2.601 179.490 176.870 0.032 0.000 1.073 18 L CA 1.236 55.959 54.840 -0.195 0.000 0.745 18 L CB -0.242 41.525 42.059 -0.486 0.000 0.894 18 L HN -0.052 nan 8.230 nan 0.000 0.432 19 R N -0.230 120.291 120.500 0.036 0.000 2.081 19 R HA -0.146 4.133 4.340 -0.102 0.000 0.235 19 R C 1.916 178.316 176.300 0.166 0.000 1.131 19 R CA 1.494 57.663 56.100 0.115 0.000 0.960 19 R CB -0.338 30.001 30.300 0.065 0.000 0.856 19 R HN 0.349 nan 8.270 nan 0.000 0.436 20 D N -0.026 120.470 120.400 0.160 0.000 2.117 20 D HA -0.110 4.469 4.640 -0.102 0.000 0.198 20 D C 2.058 178.383 176.300 0.042 0.000 0.982 20 D CA 1.782 55.880 54.000 0.163 0.000 0.828 20 D CB -0.216 40.743 40.800 0.266 0.000 0.967 20 D HN 0.192 nan 8.370 nan 0.000 0.464 21 S N -0.409 115.241 115.700 -0.082 0.000 2.387 21 S HA -0.144 4.265 4.470 -0.102 0.000 0.226 21 S C 2.019 176.492 174.600 -0.211 0.000 1.026 21 S CA 0.289 58.086 58.200 -0.672 0.000 0.972 21 S CB -0.934 61.934 63.200 -0.554 0.000 0.814 21 S HN 0.494 nan 8.310 nan 0.000 0.477 22 W N 2.670 123.969 121.300 -0.002 0.000 2.374 22 W HA -0.030 4.567 4.660 -0.105 0.000 0.288 22 W C 1.877 178.383 176.519 -0.021 0.000 1.218 22 W CA 1.181 58.559 57.345 0.056 0.000 1.245 22 W CB -0.160 29.372 29.460 0.120 0.000 1.126 22 W HN 0.332 nan 8.180 nan 0.000 0.545 23 K N -0.080 120.297 120.400 -0.039 0.000 2.113 23 K HA -0.220 4.039 4.320 -0.102 0.000 0.208 23 K C 1.713 178.202 176.600 -0.185 0.000 1.047 23 K CA 1.902 58.129 56.287 -0.101 0.000 0.928 23 K CB -0.282 32.225 32.500 0.013 0.000 0.716 23 K HN 0.084 nan 8.250 nan 0.000 0.446 24 V N 1.007 120.825 119.914 -0.160 0.000 2.341 24 V HA -0.169 3.890 4.120 -0.102 0.000 0.240 24 V C 2.153 178.081 176.094 -0.277 0.000 1.035 24 V CA 0.925 63.153 62.300 -0.121 0.000 1.033 24 V CB -0.226 31.674 31.823 0.128 0.000 0.678 24 V HN 0.200 nan 8.190 nan 0.000 0.464 25 I N 1.630 121.975 120.570 -0.374 0.000 2.208 25 I HA -0.175 3.934 4.170 -0.102 0.000 0.245 25 I C 2.486 178.151 176.117 -0.753 0.000 1.097 25 I CA 2.224 63.250 61.300 -0.457 0.000 1.363 25 I CB -1.833 35.933 38.000 -0.389 0.000 1.051 25 I HN 0.435 nan 8.210 nan 0.000 0.413 26 G N 0.206 108.172 108.800 -1.391 0.000 2.776 26 G HA2 -0.110 3.789 3.960 -0.102 0.000 0.209 26 G HA3 -0.110 3.789 3.960 -0.102 0.000 0.209 26 G C 1.546 175.999 174.900 -0.745 0.000 1.145 26 G CA 0.814 44.925 45.100 -1.649 0.000 0.791 26 G HN 0.546 nan 8.290 nan 0.000 0.530 27 S N -1.057 114.340 115.700 -0.505 0.000 2.558 27 S HA 0.085 4.494 4.470 -0.102 0.000 0.217 27 S C 0.436 174.909 174.600 -0.211 0.000 0.975 27 S CA 0.310 58.338 58.200 -0.286 0.000 0.912 27 S CB 0.394 63.469 63.200 -0.207 0.000 0.776 27 S HN 0.128 nan 8.310 nan 0.000 0.526 28 D N 0.692 120.950 120.400 -0.236 0.000 2.405 28 D HA 0.343 4.922 4.640 -0.102 0.000 0.264 28 D C 0.474 176.669 176.300 -0.175 0.000 1.240 28 D CA -0.384 53.521 54.000 -0.159 0.000 0.893 28 D CB 0.850 41.574 40.800 -0.126 0.000 1.198 28 D HN 0.043 nan 8.370 nan 0.000 0.514 29 K N 1.281 121.584 120.400 -0.162 0.000 2.097 29 K HA -0.102 4.157 4.320 -0.102 0.000 0.205 29 K C 1.758 178.315 176.600 -0.072 0.000 1.050 29 K CA 0.705 56.904 56.287 -0.147 0.000 0.938 29 K CB 0.429 32.834 32.500 -0.159 0.000 0.718 29 K HN 0.196 nan 8.250 nan 0.000 0.442 30 K N 0.702 121.081 120.400 -0.036 0.000 2.002 30 K HA -0.129 4.130 4.320 -0.102 0.000 0.209 30 K C 2.174 178.749 176.600 -0.043 0.000 1.048 30 K CA 1.668 57.944 56.287 -0.018 0.000 0.930 30 K CB -0.303 32.196 32.500 -0.001 0.000 0.714 30 K HN 0.185 nan 8.250 nan 0.000 0.438 31 G N 0.891 109.656 108.800 -0.058 0.000 2.433 31 G HA2 -0.245 3.654 3.960 -0.102 0.000 0.216 31 G HA3 -0.245 3.654 3.960 -0.102 0.000 0.216 31 G C 1.325 176.175 174.900 -0.084 0.000 1.186 31 G CA 0.832 45.894 45.100 -0.065 0.000 0.779 31 G HN 0.302 nan 8.290 nan 0.000 0.543 32 N N 1.084 119.719 118.700 -0.109 0.000 2.270 32 N HA -0.041 4.638 4.740 -0.102 0.000 0.181 32 N C 2.321 177.758 175.510 -0.122 0.000 1.016 32 N CA 1.088 54.061 53.050 -0.128 0.000 0.870 32 N CB -0.614 37.770 38.487 -0.173 0.000 0.979 32 N HN 0.312 nan 8.380 nan 0.000 0.431 33 G N 0.934 109.672 108.800 -0.103 0.000 2.421 33 G HA2 -0.178 3.721 3.960 -0.102 0.000 0.216 33 G HA3 -0.178 3.721 3.960 -0.102 0.000 0.216 33 G C 1.687 176.525 174.900 -0.104 0.000 1.171 33 G CA 0.722 45.766 45.100 -0.092 0.000 0.775 33 G HN 0.177 nan 8.290 nan 0.000 0.543 34 V N 1.571 121.434 119.914 -0.085 0.000 2.343 34 V HA -0.112 3.947 4.120 -0.102 0.000 0.247 34 V C 3.333 179.356 176.094 -0.119 0.000 1.051 34 V CA 1.962 64.209 62.300 -0.089 0.000 1.036 34 V CB -0.795 30.997 31.823 -0.052 0.000 0.654 34 V HN 0.480 nan 8.190 nan 0.000 0.451 35 A N -0.356 122.399 122.820 -0.108 0.000 1.940 35 A HA -0.176 4.083 4.320 -0.102 0.000 0.219 35 A C 2.234 179.730 177.584 -0.145 0.000 1.176 35 A CA 1.785 53.756 52.037 -0.111 0.000 0.631 35 A CB -0.517 18.424 19.000 -0.097 0.000 0.814 35 A HN 0.497 nan 8.150 nan 0.000 0.446 36 L N -1.246 119.881 121.223 -0.162 0.000 2.017 36 L HA -0.225 4.054 4.340 -0.102 0.000 0.208 36 L C 2.872 179.584 176.870 -0.263 0.000 1.073 36 L CA 1.320 56.049 54.840 -0.185 0.000 0.745 36 L CB -0.450 41.505 42.059 -0.172 0.000 0.894 36 L HN 0.345 nan 8.230 nan 0.000 0.432 37 M N -0.512 118.892 119.600 -0.327 0.000 2.132 37 M HA -0.135 4.284 4.480 -0.102 0.000 0.263 37 M C 2.551 178.383 176.300 -0.780 0.000 1.065 37 M CA 2.304 57.234 55.300 -0.618 0.000 1.122 37 M CB -1.564 30.704 32.600 -0.553 0.000 1.365 37 M HN 0.427 nan 8.290 nan 0.000 0.411 38 T N -3.202 111.109 114.554 -0.403 0.000 2.951 38 T HA -0.052 4.237 4.350 -0.102 0.000 0.268 38 T C 1.744 176.358 174.700 -0.142 0.000 1.073 38 T CA 1.664 63.631 62.100 -0.222 0.000 1.134 38 T CB -0.711 68.110 68.868 -0.079 0.000 0.884 38 T HN 0.258 nan 8.240 nan 0.000 0.479 39 T N 2.056 116.515 114.554 -0.159 0.000 2.857 39 T HA 0.112 4.401 4.350 -0.102 0.000 0.266 39 T C 1.734 176.383 174.700 -0.086 0.000 1.048 39 T CA 0.954 62.998 62.100 -0.094 0.000 1.139 39 T CB -0.434 68.378 68.868 -0.094 0.000 0.874 39 T HN 0.242 nan 8.240 nan 0.000 0.455 40 L N 0.739 121.857 121.223 -0.175 0.000 2.017 40 L HA -0.014 4.265 4.340 -0.102 0.000 0.208 40 L C 1.856 178.773 176.870 0.078 0.000 1.073 40 L CA 1.849 56.627 54.840 -0.104 0.000 0.745 40 L CB -0.828 41.100 42.059 -0.218 0.000 0.894 40 L HN 0.123 nan 8.230 nan 0.000 0.432 41 F N 0.054 119.984 119.950 -0.033 0.000 2.234 41 F HA -0.034 4.528 4.527 0.060 0.000 0.299 41 F C 2.557 178.356 175.800 -0.000 0.000 1.087 41 F CA 0.638 58.629 58.000 -0.014 0.000 1.340 41 F CB -1.768 37.206 39.000 -0.042 0.000 1.031 41 F HN 0.228 nan 8.300 nan 0.000 0.500 42 A N 0.007 122.929 122.820 0.170 0.000 1.873 42 A HA -0.136 4.123 4.320 -0.102 0.000 0.215 42 A C 1.927 179.556 177.584 0.074 0.000 1.186 42 A CA 1.884 53.979 52.037 0.096 0.000 0.616 42 A CB -0.697 18.334 19.000 0.052 0.000 0.823 42 A HN 0.226 nan 8.150 nan 0.000 0.442 43 D N -0.402 120.036 120.400 0.064 0.000 2.249 43 D HA 0.015 4.594 4.640 -0.102 0.000 0.205 43 D C -0.196 176.146 176.300 0.069 0.000 0.962 43 D CA 0.835 54.866 54.000 0.052 0.000 0.860 43 D CB -0.197 40.621 40.800 0.031 0.000 0.955 43 D HN 0.494 nan 8.370 nan 0.000 0.505 44 N N 0.343 119.103 118.700 0.101 0.000 2.752 44 N HA 0.063 4.742 4.740 -0.102 0.000 0.260 44 N C 0.865 176.465 175.510 0.151 0.000 1.562 44 N CA -0.144 52.976 53.050 0.117 0.000 0.788 44 N CB 1.149 39.712 38.487 0.126 0.000 1.192 44 N HN 0.002 nan 8.380 nan 0.000 0.503 45 Q N 0.810 120.677 119.800 0.112 0.000 2.197 45 Q HA -0.284 3.995 4.340 -0.102 0.000 0.207 45 Q C 1.298 177.346 176.000 0.080 0.000 0.984 45 Q CA 1.473 57.330 55.803 0.090 0.000 0.869 45 Q CB -0.144 28.623 28.738 0.049 0.000 0.906 45 Q HN 0.523 nan 8.270 nan 0.000 0.426 46 E N 1.781 122.039 120.200 0.095 0.000 2.265 46 E HA -0.182 4.107 4.350 -0.102 0.000 0.196 46 E C 1.754 178.453 176.600 0.165 0.000 0.996 46 E CA 1.730 58.184 56.400 0.091 0.000 0.832 46 E CB -0.612 29.142 29.700 0.089 0.000 0.756 46 E HN 0.613 nan 8.360 nan 0.000 0.491 47 T N -0.538 114.182 114.554 0.276 0.000 3.007 47 T HA 0.019 4.308 4.350 -0.102 0.000 0.270 47 T C 2.097 177.106 174.700 0.515 0.000 1.107 47 T CA 0.668 63.064 62.100 0.493 0.000 1.118 47 T CB -0.567 68.605 68.868 0.507 0.000 0.889 47 T HN 0.173 nan 8.240 nan 0.000 0.506 48 I N 1.751 122.420 120.570 0.166 0.000 2.567 48 I HA -0.024 4.085 4.170 -0.102 0.000 0.257 48 I C 2.918 179.055 176.117 0.033 0.000 1.184 48 I CA 0.976 62.229 61.300 -0.078 0.000 1.451 48 I CB -0.835 36.977 38.000 -0.313 0.000 1.089 48 I HN 0.417 nan 8.210 nan 0.000 0.441 49 G N 0.556 109.346 108.800 -0.017 0.000 2.475 49 G HA2 -0.276 3.623 3.960 -0.102 0.000 0.220 49 G HA3 -0.276 3.623 3.960 -0.102 0.000 0.220 49 G C 1.333 176.083 174.900 -0.249 0.000 1.125 49 G CA 0.769 45.765 45.100 -0.174 0.000 0.755 49 G HN 0.400 nan 8.290 nan 0.000 0.565 50 Y N -1.177 119.071 120.300 -0.087 0.000 2.544 50 Y HA 0.290 4.782 4.550 -0.097 0.000 0.286 50 Y C 0.959 176.548 175.900 -0.519 0.000 1.141 50 Y CA -0.002 57.897 58.100 -0.335 0.000 1.299 50 Y CB 0.143 38.290 38.460 -0.521 0.000 1.030 50 Y HN 0.161 nan 8.280 nan 0.000 0.543 51 F N -0.590 119.389 119.950 0.048 0.000 2.855 51 F HA 0.287 4.710 4.527 -0.173 0.000 0.317 51 F C 1.612 177.373 175.800 -0.065 0.000 1.169 51 F CA -0.770 57.221 58.000 -0.014 0.000 1.299 51 F CB 0.072 39.065 39.000 -0.012 0.000 0.962 51 F HN -0.170 nan 8.300 nan 0.000 0.506 52 K N 0.907 121.329 120.400 0.036 0.000 2.152 52 K HA -0.188 4.071 4.320 -0.102 0.000 0.206 52 K C 2.357 178.969 176.600 0.021 0.000 1.048 52 K CA 1.282 57.571 56.287 0.003 0.000 0.933 52 K CB 0.042 32.523 32.500 -0.031 0.000 0.721 52 K HN 0.263 nan 8.250 nan 0.000 0.447 53 R N 0.296 120.814 120.500 0.030 0.000 2.152 53 R HA -0.114 4.164 4.340 -0.102 0.000 0.232 53 R C 1.756 178.091 176.300 0.059 0.000 1.117 53 R CA 0.908 57.029 56.100 0.035 0.000 0.981 53 R CB -0.054 30.264 30.300 0.029 0.000 0.870 53 R HN 0.133 nan 8.270 nan 0.000 0.451 54 L N -0.087 121.193 121.223 0.096 0.000 2.465 54 L HA 0.087 4.366 4.340 -0.102 0.000 0.224 54 L C 1.518 178.423 176.870 0.058 0.000 1.145 54 L CA 1.564 56.462 54.840 0.097 0.000 0.834 54 L CB -0.511 41.633 42.059 0.142 0.000 0.944 54 L HN 0.510 nan 8.230 nan 0.000 0.451 55 G N -0.490 108.331 108.800 0.034 0.000 2.514 55 G HA2 -0.342 3.557 3.960 -0.102 0.000 0.265 55 G HA3 -0.342 3.557 3.960 -0.102 0.000 0.265 55 G C -0.156 174.745 174.900 0.001 0.000 1.150 55 G CA 0.097 45.206 45.100 0.015 0.000 0.959 55 G HN 0.262 nan 8.290 nan 0.000 0.556 56 D N 1.721 122.125 120.400 0.006 0.000 2.551 56 D HA 0.377 4.956 4.640 -0.102 0.000 0.223 56 D C 1.846 178.153 176.300 0.012 0.000 1.144 56 D CA 0.645 54.645 54.000 -0.000 0.000 1.025 56 D CB 0.692 41.495 40.800 0.004 0.000 1.085 56 D HN 0.970 nan 8.370 nan 0.000 0.506 57 V N 0.108 120.019 119.914 -0.005 0.000 2.982 57 V HA -0.254 3.805 4.120 -0.102 0.000 0.265 57 V C 1.899 178.038 176.094 0.076 0.000 1.122 57 V CA 1.717 64.044 62.300 0.045 0.000 1.143 57 V CB -0.840 30.950 31.823 -0.056 0.000 0.726 57 V HN 0.410 nan 8.190 nan 0.000 0.507 58 S N 0.201 115.922 115.700 0.033 0.000 2.474 58 S HA -0.209 4.200 4.470 -0.102 0.000 0.235 58 S C 1.789 176.413 174.600 0.039 0.000 0.997 58 S CA 1.374 59.597 58.200 0.039 0.000 0.949 58 S CB -0.595 62.614 63.200 0.016 0.000 0.766 58 S HN 0.747 nan 8.310 nan 0.000 0.517 59 Q N 1.277 121.100 119.800 0.037 0.000 2.435 59 Q HA 0.254 4.533 4.340 -0.102 0.000 0.207 59 Q C 1.710 177.731 176.000 0.034 0.000 0.956 59 Q CA 0.247 56.069 55.803 0.031 0.000 0.917 59 Q CB -0.498 28.256 28.738 0.028 0.000 0.997 59 Q HN 0.709 nan 8.270 nan 0.000 0.497 60 G N 1.602 110.431 108.800 0.049 0.000 2.651 60 G HA2 -0.483 3.416 3.960 -0.102 0.000 0.315 60 G HA3 -0.483 3.416 3.960 -0.102 0.000 0.315 60 G C 0.696 175.613 174.900 0.030 0.000 1.258 60 G CA 0.648 45.771 45.100 0.039 0.000 1.002 60 G HN 0.360 nan 8.290 nan 0.000 0.551 61 M N 1.259 120.867 119.600 0.014 0.000 2.195 61 M HA 0.102 4.521 4.480 -0.102 0.000 0.260 61 M C 2.656 178.967 176.300 0.017 0.000 1.066 61 M CA 3.025 58.331 55.300 0.010 0.000 1.089 61 M CB -0.715 31.885 32.600 -0.000 0.000 1.377 61 M HN 1.315 nan 8.290 nan 0.000 0.411 62 A N -0.655 122.176 122.820 0.018 0.000 2.119 62 A HA -0.041 4.218 4.320 -0.102 0.000 0.217 62 A C 1.179 178.778 177.584 0.025 0.000 1.153 62 A CA 0.661 52.709 52.037 0.019 0.000 0.692 62 A CB -1.118 17.891 19.000 0.015 0.000 0.799 62 A HN 0.711 nan 8.150 nan 0.000 0.458 63 N N 0.482 119.202 118.700 0.033 0.000 2.405 63 N HA 0.068 4.747 4.740 -0.102 0.000 0.260 63 N C -0.032 175.505 175.510 0.046 0.000 1.152 63 N CA -0.274 52.800 53.050 0.040 0.000 0.948 63 N CB 0.495 39.012 38.487 0.051 0.000 1.111 63 N HN 0.130 nan 8.380 nan 0.000 0.485 64 D N 3.306 123.730 120.400 0.041 0.000 2.123 64 D HA -0.188 4.391 4.640 -0.102 0.000 0.196 64 D C 1.223 177.560 176.300 0.061 0.000 0.992 64 D CA 1.438 55.465 54.000 0.045 0.000 0.833 64 D CB 0.184 41.006 40.800 0.037 0.000 0.954 64 D HN 0.624 nan 8.370 nan 0.000 0.455 65 K N 0.047 120.488 120.400 0.068 0.000 2.057 65 K HA -0.116 4.143 4.320 -0.102 0.000 0.207 65 K C 2.110 178.786 176.600 0.126 0.000 1.049 65 K CA 0.418 56.760 56.287 0.091 0.000 0.931 65 K CB -0.225 32.325 32.500 0.083 0.000 0.714 65 K HN 0.052 nan 8.250 nan 0.000 0.440 66 L N 1.604 122.897 121.223 0.116 0.000 2.056 66 L HA -0.127 4.152 4.340 -0.102 0.000 0.207 66 L C 2.355 179.298 176.870 0.121 0.000 1.078 66 L CA 1.583 56.505 54.840 0.136 0.000 0.749 66 L CB -0.406 41.723 42.059 0.117 0.000 0.901 66 L HN 0.026 nan 8.230 nan 0.000 0.433 67 R N -0.773 119.776 120.500 0.082 0.000 2.081 67 R HA -0.119 4.160 4.340 -0.102 0.000 0.235 67 R C 2.185 178.529 176.300 0.073 0.000 1.131 67 R CA 1.344 57.480 56.100 0.059 0.000 0.960 67 R CB -0.751 29.574 30.300 0.043 0.000 0.856 67 R HN 0.552 nan 8.270 nan 0.000 0.436 68 G N -0.556 108.298 108.800 0.090 0.000 2.446 68 G HA2 -0.355 3.544 3.960 -0.102 0.000 0.217 68 G HA3 -0.355 3.544 3.960 -0.102 0.000 0.217 68 G C 1.244 176.218 174.900 0.123 0.000 1.168 68 G CA 1.370 46.526 45.100 0.094 0.000 0.771 68 G HN 0.496 nan 8.290 nan 0.000 0.551 69 H N 0.917 120.039 119.070 0.086 0.000 2.353 69 H HA -0.015 4.488 4.556 -0.089 0.000 0.300 69 H C 2.766 178.151 175.328 0.095 0.000 1.090 69 H CA 1.996 58.110 56.048 0.111 0.000 1.327 69 H CB -0.169 29.677 29.762 0.139 0.000 1.383 69 H HN 0.283 nan 8.280 nan 0.000 0.508 70 S N -0.114 115.574 115.700 -0.021 0.000 2.356 70 S HA -0.126 4.283 4.470 -0.102 0.000 0.223 70 S C 2.302 176.871 174.600 -0.050 0.000 1.032 70 S CA 1.440 59.589 58.200 -0.085 0.000 1.005 70 S CB -0.254 62.930 63.200 -0.025 0.000 0.867 70 S HN 0.414 nan 8.310 nan 0.000 0.449 71 I N 1.344 121.930 120.570 0.026 0.000 2.226 71 I HA -0.161 3.948 4.170 -0.102 0.000 0.245 71 I C 2.040 178.285 176.117 0.212 0.000 1.100 71 I CA 1.135 62.505 61.300 0.117 0.000 1.374 71 I CB -0.390 37.694 38.000 0.139 0.000 1.057 71 I HN 0.254 nan 8.210 nan 0.000 0.413 72 I N 0.563 121.206 120.570 0.123 0.000 2.286 72 I HA -0.288 3.820 4.170 -0.102 0.000 0.248 72 I C 2.613 178.799 176.117 0.114 0.000 1.115 72 I CA 1.337 62.723 61.300 0.144 0.000 1.392 72 I CB -0.311 37.733 38.000 0.073 0.000 1.065 72 I HN 0.316 nan 8.210 nan 0.000 0.418 73 L N 0.517 121.718 121.223 -0.038 0.000 2.012 73 L HA -0.268 4.011 4.340 -0.102 0.000 0.210 73 L C 2.650 179.523 176.870 0.006 0.000 1.073 73 L CA 1.610 56.432 54.840 -0.031 0.000 0.748 73 L CB -0.165 41.800 42.059 -0.158 0.000 0.891 73 L HN 0.168 nan 8.230 nan 0.000 0.431 74 M N -1.235 118.373 119.600 0.014 0.000 2.279 74 M HA -0.211 4.208 4.480 -0.102 0.000 0.264 74 M C 2.136 178.376 176.300 -0.101 0.000 1.062 74 M CA 1.615 56.924 55.300 0.016 0.000 1.099 74 M CB -1.201 31.385 32.600 -0.023 0.000 1.394 74 M HN 0.334 nan 8.290 nan 0.000 0.426 75 Y N 0.068 120.379 120.300 0.018 0.000 2.457 75 Y HA 0.024 4.512 4.550 -0.104 0.000 0.292 75 Y C 2.497 178.298 175.900 -0.165 0.000 1.125 75 Y CA 1.006 59.094 58.100 -0.020 0.000 1.254 75 Y CB -0.632 37.828 38.460 -0.001 0.000 1.012 75 Y HN 0.256 nan 8.280 nan 0.000 0.555 76 A N 0.135 122.880 122.820 -0.124 0.000 1.873 76 A HA -0.138 4.121 4.320 -0.102 0.000 0.215 76 A C 2.149 179.097 177.584 -1.060 0.000 1.186 76 A CA 1.421 53.158 52.037 -0.500 0.000 0.616 76 A CB -0.962 17.845 19.000 -0.322 0.000 0.823 76 A HN 0.452 nan 8.150 nan 0.000 0.442 77 L N -1.026 119.765 121.223 -0.719 0.000 2.093 77 L HA -0.221 4.058 4.340 -0.102 0.000 0.208 77 L C 2.836 179.169 176.870 -0.895 0.000 1.085 77 L CA 1.616 56.015 54.840 -0.735 0.000 0.755 77 L CB -0.531 41.267 42.059 -0.436 0.000 0.904 77 L HN 0.483 nan 8.230 nan 0.000 0.435 78 Q N 0.906 120.283 119.800 -0.705 0.000 2.077 78 Q HA -0.268 4.011 4.340 -0.102 0.000 0.206 78 Q C 1.984 177.781 176.000 -0.338 0.000 0.989 78 Q CA 2.179 57.707 55.803 -0.458 0.000 0.853 78 Q CB -0.340 28.364 28.738 -0.056 0.000 0.907 78 Q HN 0.355 nan 8.270 nan 0.000 0.418 79 N N -0.664 117.855 118.700 -0.302 0.000 2.069 79 N HA -0.154 4.525 4.740 -0.102 0.000 0.191 79 N C 1.391 176.831 175.510 -0.118 0.000 1.031 79 N CA 1.627 54.566 53.050 -0.185 0.000 0.852 79 N CB -0.403 37.969 38.487 -0.192 0.000 1.018 79 N HN 0.264 nan 8.380 nan 0.000 0.423 80 F N 1.201 120.987 119.950 -0.273 0.000 2.095 80 F HA -0.083 4.381 4.527 -0.104 0.000 0.298 80 F C 2.353 177.960 175.800 -0.323 0.000 1.104 80 F CA 0.300 58.119 58.000 -0.302 0.000 1.232 80 F CB -0.954 37.833 39.000 -0.355 0.000 0.987 80 F HN 0.042 nan 8.300 nan 0.000 0.475 81 I N 0.320 120.739 120.570 -0.252 0.000 2.208 81 I HA -0.263 3.846 4.170 -0.102 0.000 0.245 81 I C 1.947 177.961 176.117 -0.171 0.000 1.097 81 I CA 1.529 62.641 61.300 -0.315 0.000 1.363 81 I CB -1.249 36.396 38.000 -0.592 0.000 1.051 81 I HN 0.096 nan 8.210 nan 0.000 0.413 82 D N 0.387 120.707 120.400 -0.135 0.000 2.219 82 D HA -0.140 4.438 4.640 -0.102 0.000 0.205 82 D C 1.922 178.196 176.300 -0.043 0.000 0.970 82 D CA 0.805 54.770 54.000 -0.058 0.000 0.851 82 D CB -0.053 40.730 40.800 -0.028 0.000 0.943 82 D HN 0.357 nan 8.370 nan 0.000 0.488 83 Q N -0.145 119.627 119.800 -0.046 0.000 2.360 83 Q HA 0.168 4.447 4.340 -0.102 0.000 0.202 83 Q C 2.180 178.142 176.000 -0.063 0.000 0.915 83 Q CA -0.131 55.648 55.803 -0.039 0.000 0.943 83 Q CB 0.193 28.916 28.738 -0.025 0.000 1.064 83 Q HN 0.375 nan 8.270 nan 0.000 0.511 84 L N 0.580 121.753 121.223 -0.083 0.000 2.187 84 L HA -0.198 4.081 4.340 -0.102 0.000 0.213 84 L C 1.080 177.906 176.870 -0.073 0.000 1.100 84 L CA 1.130 55.910 54.840 -0.100 0.000 0.765 84 L CB -0.117 41.870 42.059 -0.119 0.000 0.904 84 L HN 0.099 nan 8.230 nan 0.000 0.437 85 D N -0.923 119.447 120.400 -0.050 0.000 2.340 85 D HA -0.013 4.566 4.640 -0.102 0.000 0.220 85 D C 0.478 176.764 176.300 -0.023 0.000 1.039 85 D CA 0.462 54.441 54.000 -0.034 0.000 0.866 85 D CB 0.032 40.818 40.800 -0.023 0.000 0.913 85 D HN 0.127 nan 8.370 nan 0.000 0.523 86 N N 0.627 119.312 118.700 -0.025 0.000 2.682 86 N HA 0.160 4.839 4.740 -0.102 0.000 0.252 86 N C -2.153 173.345 175.510 -0.019 0.000 1.081 86 N CA -1.919 51.124 53.050 -0.011 0.000 0.844 86 N CB 1.947 40.432 38.487 -0.004 0.000 1.167 86 N HN -0.286 nan 8.380 nan 0.000 0.523 87 P HA -0.138 nan 4.420 nan 0.000 0.217 87 P C 0.561 177.850 177.300 -0.019 0.000 1.151 87 P CA 1.217 64.309 63.100 -0.013 0.000 0.849 87 P CB 0.449 32.191 31.700 0.069 0.000 0.787 88 D N -0.921 119.522 120.400 0.072 0.000 2.144 88 D HA -0.134 4.445 4.640 -0.102 0.000 0.200 88 D C 1.337 177.632 176.300 -0.008 0.000 0.978 88 D CA 1.120 55.177 54.000 0.096 0.000 0.833 88 D CB -0.418 40.453 40.800 0.118 0.000 0.961 88 D HN 0.224 nan 8.370 nan 0.000 0.470 89 D N 0.466 120.855 120.400 -0.018 0.000 2.162 89 D HA -0.068 4.511 4.640 -0.102 0.000 0.203 89 D C 2.214 178.477 176.300 -0.062 0.000 0.967 89 D CA 0.076 54.061 54.000 -0.025 0.000 0.840 89 D CB -0.271 40.524 40.800 -0.009 0.000 0.972 89 D HN 0.097 nan 8.370 nan 0.000 0.482 90 L N 0.877 122.041 121.223 -0.099 0.000 2.012 90 L HA -0.166 4.113 4.340 -0.102 0.000 0.210 90 L C 2.213 178.945 176.870 -0.229 0.000 1.073 90 L CA 1.438 56.185 54.840 -0.155 0.000 0.748 90 L CB -0.491 41.454 42.059 -0.190 0.000 0.891 90 L HN -0.133 nan 8.230 nan 0.000 0.431 91 V N -0.352 119.375 119.914 -0.311 0.000 2.343 91 V HA -0.339 3.720 4.120 -0.102 0.000 0.247 91 V C 2.841 178.795 176.094 -0.233 0.000 1.051 91 V CA 1.702 63.757 62.300 -0.409 0.000 1.036 91 V CB -0.934 30.379 31.823 -0.851 0.000 0.654 91 V HN 0.871 nan 8.190 nan 0.000 0.451 92 C N -1.442 117.777 119.300 -0.136 0.000 2.432 92 C HA -0.011 4.388 4.460 -0.102 0.000 0.280 92 C C 2.512 177.496 174.990 -0.010 0.000 1.353 92 C CA 0.340 59.328 59.018 -0.050 0.000 1.766 92 C CB -1.278 26.456 27.740 -0.009 0.000 1.924 92 C HN 0.307 nan 8.230 nan 0.000 0.509 93 V N 1.259 121.170 119.914 -0.004 0.000 2.307 93 V HA -0.140 3.919 4.120 -0.102 0.000 0.245 93 V C 2.880 179.043 176.094 0.114 0.000 1.045 93 V CA 2.228 64.577 62.300 0.083 0.000 1.024 93 V CB -0.498 31.390 31.823 0.107 0.000 0.651 93 V HN 0.532 nan 8.190 nan 0.000 0.449 94 V N -0.150 119.722 119.914 -0.069 0.000 2.295 94 V HA -0.263 3.796 4.120 -0.102 0.000 0.246 94 V C 2.397 178.499 176.094 0.013 0.000 1.049 94 V CA 2.108 64.311 62.300 -0.161 0.000 1.024 94 V CB -0.639 30.936 31.823 -0.414 0.000 0.648 94 V HN 0.620 nan 8.190 nan 0.000 0.447 95 E N 0.027 120.208 120.200 -0.031 0.000 2.110 95 E HA -0.293 3.996 4.350 -0.102 0.000 0.193 95 E C 2.204 178.840 176.600 0.060 0.000 0.988 95 E CA 1.479 57.879 56.400 -0.001 0.000 0.804 95 E CB -0.143 29.540 29.700 -0.028 0.000 0.745 95 E HN 0.449 nan 8.360 nan 0.000 0.458 96 K N 1.185 121.641 120.400 0.093 0.000 2.025 96 K HA -0.180 4.079 4.320 -0.102 0.000 0.207 96 K C 1.800 178.504 176.600 0.172 0.000 1.049 96 K CA 1.203 57.557 56.287 0.113 0.000 0.933 96 K CB -0.647 31.921 32.500 0.113 0.000 0.714 96 K HN 0.110 nan 8.250 nan 0.000 0.438 97 F N 0.914 120.924 119.950 0.100 0.000 2.120 97 F HA -0.158 4.308 4.527 -0.102 0.000 0.300 97 F C 1.856 177.762 175.800 0.176 0.000 1.095 97 F CA 1.910 60.011 58.000 0.168 0.000 1.249 97 F CB -0.624 38.528 39.000 0.252 0.000 0.995 97 F HN 0.115 nan 8.300 nan 0.000 0.480 98 A N -0.071 122.833 122.820 0.141 0.000 1.972 98 A HA -0.099 4.159 4.320 -0.102 0.000 0.219 98 A C 2.288 179.869 177.584 -0.005 0.000 1.169 98 A CA 1.634 53.672 52.037 0.001 0.000 0.635 98 A CB -1.389 17.611 19.000 0.000 0.000 0.810 98 A HN 0.312 nan 8.150 nan 0.000 0.446 99 V N 1.141 121.058 119.914 0.005 0.000 2.250 99 V HA -0.343 3.716 4.120 -0.102 0.000 0.250 99 V C 2.282 178.354 176.094 -0.036 0.000 1.060 99 V CA 2.408 64.703 62.300 -0.008 0.000 1.030 99 V CB -0.940 30.885 31.823 0.003 0.000 0.643 99 V HN 0.589 nan 8.190 nan 0.000 0.445 100 N N -0.864 117.792 118.700 -0.075 0.000 2.309 100 N HA -0.122 4.557 4.740 -0.102 0.000 0.182 100 N C 1.687 177.054 175.510 -0.239 0.000 1.018 100 N CA 1.241 54.198 53.050 -0.155 0.000 0.876 100 N CB -0.420 37.940 38.487 -0.213 0.000 0.972 100 N HN 0.661 nan 8.380 nan 0.000 0.434 101 H N 0.139 119.106 119.070 -0.173 0.000 2.395 101 H HA 0.180 4.673 4.556 -0.104 0.000 0.299 101 H C 1.972 177.251 175.328 -0.082 0.000 1.070 101 H CA 0.754 56.722 56.048 -0.133 0.000 1.356 101 H CB 0.026 29.683 29.762 -0.174 0.000 1.401 101 H HN 0.150 nan 8.280 nan 0.000 0.524 102 I N -0.165 120.421 120.570 0.026 0.000 2.252 102 I HA -0.236 3.873 4.170 -0.102 0.000 0.245 102 I C 1.968 178.084 176.117 -0.002 0.000 1.102 102 I CA 1.332 62.638 61.300 0.010 0.000 1.385 102 I CB -0.248 37.751 38.000 -0.001 0.000 1.064 102 I HN 0.251 nan 8.210 nan 0.000 0.414 103 T N 0.467 115.007 114.554 -0.024 0.000 2.833 103 T HA -0.149 4.140 4.350 -0.102 0.000 0.269 103 T C 1.816 176.502 174.700 -0.023 0.000 1.054 103 T CA 1.165 63.249 62.100 -0.026 0.000 1.135 103 T CB -0.251 68.591 68.868 -0.042 0.000 0.869 103 T HN 0.311 nan 8.240 nan 0.000 0.466 104 R N 0.881 121.357 120.500 -0.039 0.000 2.323 104 R HA 0.137 4.416 4.340 -0.102 0.000 0.198 104 R C 0.316 176.658 176.300 0.070 0.000 0.988 104 R CA 0.168 56.262 56.100 -0.009 0.000 1.041 104 R CB -0.077 30.179 30.300 -0.073 0.000 0.926 104 R HN 0.347 nan 8.270 nan 0.000 0.476 105 K N 0.467 120.900 120.400 0.056 0.000 3.125 105 K HA -0.177 4.082 4.320 -0.102 0.000 0.268 105 K C -0.758 175.914 176.600 0.119 0.000 1.078 105 K CA 0.520 56.858 56.287 0.085 0.000 0.775 105 K CB -1.586 30.970 32.500 0.094 0.000 1.253 105 K HN 0.268 nan 8.250 nan 0.000 0.486 106 I N 1.994 122.606 120.570 0.069 0.000 2.301 106 I HA 0.015 4.124 4.170 -0.102 0.000 0.292 106 I C 1.142 177.308 176.117 0.081 0.000 1.046 106 I CA -0.286 61.037 61.300 0.038 0.000 1.282 106 I CB 1.041 39.060 38.000 0.032 0.000 1.409 106 I HN 0.240 nan 8.210 nan 0.000 0.484 107 S N 4.941 120.697 115.700 0.093 0.000 2.624 107 S HA 0.383 4.792 4.470 -0.102 0.000 0.263 107 S C 1.341 176.004 174.600 0.104 0.000 1.287 107 S CA -0.171 58.079 58.200 0.083 0.000 0.990 107 S CB 1.539 64.790 63.200 0.086 0.000 0.950 107 S HN 0.675 nan 8.310 nan 0.000 0.561 108 A N 1.091 123.955 122.820 0.074 0.000 1.933 108 A HA 0.153 4.412 4.320 -0.102 0.000 0.218 108 A C 2.362 180.030 177.584 0.140 0.000 1.175 108 A CA 1.754 53.844 52.037 0.088 0.000 0.628 108 A CB -1.667 17.358 19.000 0.041 0.000 0.814 108 A HN 1.291 nan 8.150 nan 0.000 0.444 109 A N -0.424 122.462 122.820 0.110 0.000 1.898 109 A HA -0.111 4.148 4.320 -0.102 0.000 0.216 109 A C 1.973 179.630 177.584 0.122 0.000 1.181 109 A CA 2.016 54.116 52.037 0.106 0.000 0.620 109 A CB -0.466 18.585 19.000 0.085 0.000 0.819 109 A HN 0.504 nan 8.150 nan 0.000 0.442 110 E N -0.815 119.464 120.200 0.131 0.000 2.077 110 E HA -0.168 4.121 4.350 -0.102 0.000 0.193 110 E C 1.631 178.302 176.600 0.118 0.000 0.989 110 E CA 1.355 57.827 56.400 0.120 0.000 0.800 110 E CB -0.445 29.316 29.700 0.102 0.000 0.746 110 E HN 0.545 nan 8.360 nan 0.000 0.452 111 F N 0.177 120.142 119.950 0.025 0.000 2.171 111 F HA -0.026 4.442 4.527 -0.099 0.000 0.300 111 F C 2.057 177.891 175.800 0.055 0.000 1.090 111 F CA 1.776 59.800 58.000 0.040 0.000 1.293 111 F CB -0.556 38.464 39.000 0.033 0.000 1.013 111 F HN 0.152 nan 8.300 nan 0.000 0.486 112 G N -0.133 108.792 108.800 0.208 0.000 2.501 112 G HA2 -0.274 3.625 3.960 -0.102 0.000 0.220 112 G HA3 -0.274 3.625 3.960 -0.102 0.000 0.220 112 G C 1.641 176.567 174.900 0.044 0.000 1.114 112 G CA 0.605 45.782 45.100 0.129 0.000 0.757 112 G HN 0.340 nan 8.290 nan 0.000 0.559 113 K N -0.537 119.877 120.400 0.024 0.000 2.442 113 K HA 0.023 4.282 4.320 -0.102 0.000 0.198 113 K C 1.945 178.525 176.600 -0.032 0.000 1.044 113 K CA 0.218 56.514 56.287 0.015 0.000 0.948 113 K CB -0.049 32.477 32.500 0.045 0.000 0.762 113 K HN 0.335 nan 8.250 nan 0.000 0.472 114 I N 1.643 122.148 120.570 -0.108 0.000 3.001 114 I HA -0.164 3.945 4.170 -0.102 0.000 0.268 114 I C 0.978 177.053 176.117 -0.070 0.000 1.267 114 I CA 1.090 62.308 61.300 -0.136 0.000 1.472 114 I CB -0.220 37.610 38.000 -0.284 0.000 1.089 114 I HN 0.130 nan 8.210 nan 0.000 0.468 115 N N 0.002 118.690 118.700 -0.019 0.000 2.142 115 N HA -0.119 4.560 4.740 -0.102 0.000 0.186 115 N C 1.962 177.476 175.510 0.006 0.000 1.023 115 N CA 1.177 54.239 53.050 0.020 0.000 0.852 115 N CB -0.442 38.077 38.487 0.053 0.000 0.998 115 N HN 0.467 nan 8.380 nan 0.000 0.424 116 G N 1.654 110.455 108.800 0.002 0.000 2.459 116 G HA2 -0.161 3.738 3.960 -0.102 0.000 0.217 116 G HA3 -0.161 3.738 3.960 -0.102 0.000 0.217 116 G C -0.778 174.106 174.900 -0.026 0.000 1.183 116 G CA 0.636 45.735 45.100 -0.002 0.000 0.776 116 G HN 0.257 nan 8.290 nan 0.000 0.552 117 P HA -0.125 nan 4.420 nan 0.000 0.216 117 P C 1.940 179.177 177.300 -0.104 0.000 1.157 117 P CA 0.968 64.019 63.100 -0.081 0.000 0.880 117 P CB -0.090 31.546 31.700 -0.107 0.000 0.791 118 I N -0.723 119.779 120.570 -0.114 0.000 2.179 118 I HA -0.271 3.838 4.170 -0.102 0.000 0.242 118 I C 2.509 178.543 176.117 -0.138 0.000 1.088 118 I CA 1.528 62.720 61.300 -0.180 0.000 1.357 118 I CB -0.506 37.391 38.000 -0.173 0.000 1.051 118 I HN -0.053 nan 8.210 nan 0.000 0.409 119 K N 1.426 121.794 120.400 -0.053 0.000 2.074 119 K HA -0.236 4.023 4.320 -0.102 0.000 0.209 119 K C 2.120 178.711 176.600 -0.015 0.000 1.048 119 K CA 1.658 57.941 56.287 -0.006 0.000 0.926 119 K CB 0.027 32.541 32.500 0.024 0.000 0.713 119 K HN 0.228 nan 8.250 nan 0.000 0.444 120 K N -0.000 120.380 120.400 -0.033 0.000 2.057 120 K HA -0.083 4.176 4.320 -0.102 0.000 0.206 120 K C 2.038 178.609 176.600 -0.048 0.000 1.050 120 K CA 1.292 57.559 56.287 -0.032 0.000 0.935 120 K CB -0.003 32.475 32.500 -0.037 0.000 0.715 120 K HN -0.006 nan 8.250 nan 0.000 0.439 121 V N 1.552 121.416 119.914 -0.084 0.000 2.427 121 V HA -0.218 3.841 4.120 -0.102 0.000 0.248 121 V C 2.167 178.216 176.094 -0.077 0.000 1.051 121 V CA 1.264 63.504 62.300 -0.100 0.000 1.048 121 V CB -0.322 31.410 31.823 -0.153 0.000 0.666 121 V HN 0.202 nan 8.190 nan 0.000 0.456 122 L N 0.555 121.728 121.223 -0.083 0.000 2.012 122 L HA -0.123 4.155 4.340 -0.102 0.000 0.210 122 L C 2.584 179.521 176.870 0.111 0.000 1.073 122 L CA 2.418 57.264 54.840 0.010 0.000 0.748 122 L CB -1.390 40.665 42.059 -0.006 0.000 0.891 122 L HN 0.312 nan 8.230 nan 0.000 0.431 123 A N -1.262 121.590 122.820 0.053 0.000 2.015 123 A HA -0.179 4.080 4.320 -0.102 0.000 0.219 123 A C 2.471 180.055 177.584 0.000 0.000 1.163 123 A CA 1.686 53.744 52.037 0.036 0.000 0.646 123 A CB -0.748 18.266 19.000 0.024 0.000 0.806 123 A HN 0.572 nan 8.150 nan 0.000 0.448 124 S N -0.459 115.236 115.700 -0.008 0.000 2.423 124 S HA -0.069 4.340 4.470 -0.102 0.000 0.231 124 S C 1.298 175.879 174.600 -0.032 0.000 1.014 124 S CA 1.139 59.324 58.200 -0.026 0.000 0.965 124 S CB -0.120 63.059 63.200 -0.035 0.000 0.785 124 S HN 0.393 nan 8.310 nan 0.000 0.495 125 K N 1.738 122.139 120.400 0.002 0.000 2.446 125 K HA 0.258 4.517 4.320 -0.102 0.000 0.203 125 K C -0.080 176.399 176.600 -0.201 0.000 1.027 125 K CA -0.121 56.157 56.287 -0.014 0.000 1.166 125 K CB -0.565 32.031 32.500 0.159 0.000 0.869 125 K HN 0.407 nan 8.250 nan 0.000 0.504 126 N N 0.647 119.246 118.700 -0.169 0.000 2.754 126 N HA -0.187 4.492 4.740 -0.102 0.000 0.248 126 N C -1.096 174.175 175.510 -0.399 0.000 1.093 126 N CA 0.658 53.560 53.050 -0.247 0.000 0.699 126 N CB -1.732 36.589 38.487 -0.277 0.000 1.016 126 N HN 0.139 nan 8.380 nan 0.000 0.552 127 F N 1.000 120.872 119.950 -0.129 0.000 2.385 127 F HA 0.517 4.983 4.527 -0.102 0.000 0.360 127 F C 1.672 177.496 175.800 0.041 0.000 1.122 127 F CA -0.224 57.662 58.000 -0.190 0.000 1.090 127 F CB 1.158 39.946 39.000 -0.353 0.000 1.150 127 F HN 0.006 nan 8.300 nan 0.000 0.472 128 G N 1.852 110.835 108.800 0.306 0.000 2.508 128 G HA2 0.051 3.950 3.960 -0.102 0.000 0.278 128 G HA3 0.051 3.950 3.960 -0.102 0.000 0.278 128 G C 0.552 175.626 174.900 0.292 0.000 1.389 128 G CA -0.429 44.817 45.100 0.243 0.000 1.050 128 G HN 0.519 nan 8.290 nan 0.000 0.522 129 D N -0.754 119.755 120.400 0.181 0.000 2.190 129 D HA -0.126 4.453 4.640 -0.102 0.000 0.200 129 D C 2.062 178.442 176.300 0.133 0.000 0.992 129 D CA 1.036 55.120 54.000 0.140 0.000 0.854 129 D CB -0.002 40.850 40.800 0.087 0.000 0.936 129 D HN 0.480 nan 8.370 nan 0.000 0.462 130 K N -0.493 119.973 120.400 0.109 0.000 2.063 130 K HA -0.186 4.073 4.320 -0.102 0.000 0.208 130 K C 2.001 178.561 176.600 -0.068 0.000 1.048 130 K CA 1.149 57.413 56.287 -0.038 0.000 0.928 130 K CB -0.114 32.279 32.500 -0.177 0.000 0.713 130 K HN 0.180 nan 8.250 nan 0.000 0.442 131 Y N -0.092 120.314 120.300 0.177 0.000 2.220 131 Y HA -0.046 4.442 4.550 -0.103 0.000 0.291 131 Y C 2.314 178.396 175.900 0.302 0.000 1.129 131 Y CA 0.966 59.210 58.100 0.240 0.000 1.161 131 Y CB -0.405 38.226 38.460 0.284 0.000 0.997 131 Y HN 0.147 nan 8.280 nan 0.000 0.522 132 A N 0.513 123.552 122.820 0.364 0.000 1.908 132 A HA -0.245 4.013 4.320 -0.102 0.000 0.218 132 A C 2.145 179.865 177.584 0.226 0.000 1.181 132 A CA 1.994 54.189 52.037 0.264 0.000 0.627 132 A CB -0.817 18.284 19.000 0.168 0.000 0.818 132 A HN 0.513 nan 8.150 nan 0.000 0.445 133 N N 0.079 118.870 118.700 0.151 0.000 2.069 133 N HA -0.173 4.506 4.740 -0.102 0.000 0.191 133 N C 2.052 177.602 175.510 0.067 0.000 1.031 133 N CA 1.533 54.635 53.050 0.087 0.000 0.852 133 N CB -0.317 38.192 38.487 0.038 0.000 1.018 133 N HN 0.478 nan 8.380 nan 0.000 0.423 134 A N 0.438 123.287 122.820 0.048 0.000 1.883 134 A HA -0.158 4.101 4.320 -0.102 0.000 0.217 134 A C 1.975 179.517 177.584 -0.072 0.000 1.186 134 A CA 1.212 53.219 52.037 -0.051 0.000 0.624 134 A CB -1.182 17.753 19.000 -0.109 0.000 0.822 134 A HN 0.437 nan 8.150 nan 0.000 0.444 135 W N -0.351 120.962 121.300 0.022 0.000 2.374 135 W HA 0.004 4.604 4.660 -0.100 0.000 0.288 135 W C 2.709 179.236 176.519 0.014 0.000 1.218 135 W CA 1.339 58.696 57.345 0.020 0.000 1.245 135 W CB -0.089 29.394 29.460 0.039 0.000 1.126 135 W HN 0.408 nan 8.180 nan 0.000 0.545 136 A N 0.270 123.218 122.820 0.214 0.000 1.933 136 A HA -0.206 4.053 4.320 -0.102 0.000 0.218 136 A C 1.861 179.483 177.584 0.065 0.000 1.175 136 A CA 1.754 53.870 52.037 0.132 0.000 0.628 136 A CB -0.570 18.489 19.000 0.099 0.000 0.814 136 A HN 0.286 nan 8.150 nan 0.000 0.444 137 K N -0.966 119.442 120.400 0.013 0.000 2.097 137 K HA -0.064 4.195 4.320 -0.102 0.000 0.205 137 K C 1.857 178.408 176.600 -0.082 0.000 1.050 137 K CA 1.203 57.466 56.287 -0.040 0.000 0.938 137 K CB -0.268 32.191 32.500 -0.068 0.000 0.718 137 K HN 0.388 nan 8.250 nan 0.000 0.442 138 L N 0.671 121.823 121.223 -0.118 0.000 2.027 138 L HA -0.130 4.149 4.340 -0.102 0.000 0.206 138 L C 1.917 178.734 176.870 -0.089 0.000 1.074 138 L CA 1.456 56.190 54.840 -0.176 0.000 0.745 138 L CB -0.303 41.581 42.059 -0.291 0.000 0.898 138 L HN -0.104 nan 8.230 nan 0.000 0.433 139 V N 0.222 120.171 119.914 0.058 0.000 2.392 139 V HA -0.309 3.750 4.120 -0.102 0.000 0.249 139 V C 2.786 178.927 176.094 0.078 0.000 1.059 139 V CA 1.554 63.949 62.300 0.158 0.000 1.051 139 V CB -1.370 30.591 31.823 0.231 0.000 0.658 139 V HN 0.611 nan 8.190 nan 0.000 0.455 140 A N -0.291 122.543 122.820 0.022 0.000 2.019 140 A HA -0.142 4.117 4.320 -0.102 0.000 0.219 140 A C 2.359 179.896 177.584 -0.079 0.000 1.164 140 A CA 1.892 53.922 52.037 -0.011 0.000 0.644 140 A CB -0.532 18.459 19.000 -0.014 0.000 0.805 140 A HN 0.376 nan 8.150 nan 0.000 0.449 141 V N -0.424 119.407 119.914 -0.139 0.000 2.358 141 V HA -0.218 3.841 4.120 -0.102 0.000 0.246 141 V C 2.546 178.490 176.094 -0.249 0.000 1.047 141 V CA 1.955 64.131 62.300 -0.207 0.000 1.035 141 V CB -0.790 30.863 31.823 -0.283 0.000 0.658 141 V HN 0.388 nan 8.190 nan 0.000 0.452 142 V N -0.403 119.337 119.914 -0.290 0.000 2.307 142 V HA -0.304 3.755 4.120 -0.102 0.000 0.245 142 V C 2.448 178.348 176.094 -0.323 0.000 1.045 142 V CA 1.969 64.053 62.300 -0.361 0.000 1.024 142 V CB -0.823 30.737 31.823 -0.438 0.000 0.651 142 V HN 0.549 nan 8.190 nan 0.000 0.449 143 Q N -0.007 119.667 119.800 -0.210 0.000 2.181 143 Q HA -0.199 4.080 4.340 -0.102 0.000 0.205 143 Q C 2.361 178.300 176.000 -0.101 0.000 0.980 143 Q CA 1.733 57.462 55.803 -0.125 0.000 0.862 143 Q CB -0.426 28.313 28.738 0.002 0.000 0.905 143 Q HN 0.690 nan 8.270 nan 0.000 0.429 144 A N 0.717 123.476 122.820 -0.102 0.000 2.015 144 A HA -0.027 4.232 4.320 -0.102 0.000 0.219 144 A C 2.112 179.643 177.584 -0.088 0.000 1.163 144 A CA 1.374 53.363 52.037 -0.080 0.000 0.646 144 A CB -0.377 18.574 19.000 -0.082 0.000 0.806 144 A HN 0.373 nan 8.150 nan 0.000 0.448 145 A N -1.579 121.167 122.820 -0.124 0.000 2.218 145 A HA 0.474 4.732 4.320 -0.102 0.000 0.209 145 A C 0.744 178.273 177.584 -0.092 0.000 1.168 145 A CA 0.253 52.226 52.037 -0.106 0.000 0.804 145 A CB -0.187 18.740 19.000 -0.122 0.000 0.834 145 A HN 0.347 nan 8.150 nan 0.000 0.482 146 L N 0.000 121.160 121.223 -0.105 0.000 2.949 146 L HA 0.000 4.279 4.340 -0.102 0.000 0.249 146 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 146 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502