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 1nwn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI 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 0.000 174.620 174.600 0.034 0.000 1.055 2 S CA 0.000 58.226 58.200 0.044 0.000 1.107 2 S CB 0.000 63.253 63.200 0.088 0.000 0.593 3 V N 1.274 121.197 119.914 0.014 0.000 2.594 3 V HA -0.135 3.986 4.120 0.002 0.000 0.253 3 V C 1.916 177.955 176.094 -0.090 0.000 1.069 3 V CA 1.948 64.206 62.300 -0.070 0.000 1.082 3 V CB -1.231 30.524 31.823 -0.113 0.000 0.680 3 V HN 0.865 nan 8.190 nan 0.000 0.469 4 Y N 0.698 120.965 120.300 -0.054 0.000 2.200 4 Y HA -0.177 4.374 4.550 0.002 0.000 0.290 4 Y C 2.490 178.361 175.900 -0.048 0.000 1.137 4 Y CA 1.804 59.876 58.100 -0.048 0.000 1.163 4 Y CB -0.160 38.277 38.460 -0.038 0.000 0.988 4 Y HN 0.312 nan 8.280 nan 0.000 0.518 5 D N -0.728 119.762 120.400 0.150 0.000 2.103 5 D HA -0.131 4.510 4.640 0.002 0.000 0.199 5 D C 2.293 178.602 176.300 0.014 0.000 0.978 5 D CA 1.316 55.356 54.000 0.067 0.000 0.829 5 D CB -0.564 40.258 40.800 0.037 0.000 0.981 5 D HN 0.318 nan 8.370 nan 0.000 0.464 6 A N 1.379 124.191 122.820 -0.014 0.000 1.892 6 A HA -0.155 4.167 4.320 0.002 0.000 0.218 6 A C 2.341 179.879 177.584 -0.077 0.000 1.188 6 A CA 2.597 54.603 52.037 -0.051 0.000 0.631 6 A CB -0.830 18.127 19.000 -0.072 0.000 0.822 6 A HN 0.247 nan 8.150 nan 0.000 0.447 7 A N -0.324 122.436 122.820 -0.101 0.000 1.940 7 A HA 0.144 4.465 4.320 0.002 0.000 0.219 7 A C 2.438 179.974 177.584 -0.081 0.000 1.176 7 A CA 2.063 54.020 52.037 -0.133 0.000 0.631 7 A CB -0.931 17.948 19.000 -0.202 0.000 0.814 7 A HN 1.164 nan 8.150 nan 0.000 0.446 8 A N -1.209 121.592 122.820 -0.030 0.000 2.067 8 A HA -0.135 4.186 4.320 0.002 0.000 0.219 8 A C 1.962 179.530 177.584 -0.027 0.000 1.158 8 A CA 1.555 53.588 52.037 -0.008 0.000 0.661 8 A CB -0.405 18.613 19.000 0.029 0.000 0.801 8 A HN 0.596 nan 8.150 nan 0.000 0.452 9 Q N -0.689 119.088 119.800 -0.039 0.000 2.515 9 Q HA 0.141 4.482 4.340 0.002 0.000 0.212 9 Q C -0.221 175.746 176.000 -0.056 0.000 0.970 9 Q CA 0.180 55.958 55.803 -0.042 0.000 0.941 9 Q CB -0.284 28.428 28.738 -0.043 0.000 0.998 9 Q HN 0.637 nan 8.270 nan 0.000 0.518 10 L N 2.278 123.459 121.223 -0.070 0.000 2.375 10 L HA 0.156 4.497 4.340 0.002 0.000 0.276 10 L C 0.523 177.353 176.870 -0.067 0.000 1.162 10 L CA -0.654 54.134 54.840 -0.085 0.000 0.991 10 L CB -0.279 41.711 42.059 -0.115 0.000 1.315 10 L HN 0.137 nan 8.230 nan 0.000 0.431 11 T N -1.272 113.248 114.554 -0.057 0.000 2.766 11 T HA 0.247 4.598 4.350 0.002 0.000 0.295 11 T C 1.492 176.165 174.700 -0.044 0.000 1.024 11 T CA -0.082 61.992 62.100 -0.044 0.000 1.018 11 T CB 1.475 70.320 68.868 -0.037 0.000 1.002 11 T HN 0.479 nan 8.240 nan 0.000 0.532 12 A N 0.761 123.562 122.820 -0.032 0.000 1.948 12 A HA -0.142 4.179 4.320 0.002 0.000 0.220 12 A C 2.071 179.640 177.584 -0.026 0.000 1.177 12 A CA 1.871 53.892 52.037 -0.026 0.000 0.636 12 A CB -0.972 18.018 19.000 -0.015 0.000 0.815 12 A HN 0.930 nan 8.150 nan 0.000 0.449 13 D N -0.313 120.069 120.400 -0.031 0.000 2.123 13 D HA -0.079 4.562 4.640 0.002 0.000 0.200 13 D C 2.109 178.379 176.300 -0.050 0.000 0.976 13 D CA 1.490 55.470 54.000 -0.033 0.000 0.831 13 D CB -0.400 40.378 40.800 -0.037 0.000 0.974 13 D HN 0.270 nan 8.370 nan 0.000 0.469 14 V N 1.631 121.506 119.914 -0.065 0.000 2.343 14 V HA -0.235 3.886 4.120 0.002 0.000 0.247 14 V C 2.366 178.398 176.094 -0.103 0.000 1.051 14 V CA 1.541 63.786 62.300 -0.092 0.000 1.036 14 V CB -0.420 31.342 31.823 -0.102 0.000 0.654 14 V HN 0.144 nan 8.190 nan 0.000 0.451 15 K N 0.204 120.551 120.400 -0.089 0.000 2.063 15 K HA -0.253 4.068 4.320 0.002 0.000 0.208 15 K C 2.255 178.826 176.600 -0.047 0.000 1.048 15 K CA 1.693 57.926 56.287 -0.090 0.000 0.928 15 K CB -0.236 32.223 32.500 -0.067 0.000 0.713 15 K HN 0.230 nan 8.250 nan 0.000 0.442 16 K N 1.464 121.856 120.400 -0.012 0.000 2.057 16 K HA -0.155 4.167 4.320 0.002 0.000 0.207 16 K C 1.535 178.191 176.600 0.093 0.000 1.049 16 K CA 1.789 58.098 56.287 0.037 0.000 0.931 16 K CB -0.109 32.415 32.500 0.039 0.000 0.714 16 K HN 0.064 nan 8.250 nan 0.000 0.440 17 D N 0.157 120.605 120.400 0.081 0.000 2.144 17 D HA -0.129 4.512 4.640 0.002 0.000 0.200 17 D C 1.911 178.359 176.300 0.246 0.000 0.978 17 D CA 1.011 55.150 54.000 0.232 0.000 0.833 17 D CB -0.051 40.743 40.800 -0.010 0.000 0.961 17 D HN 0.217 nan 8.370 nan 0.000 0.470 18 L N 0.450 121.668 121.223 -0.008 0.000 2.046 18 L HA -0.124 4.217 4.340 0.002 0.000 0.208 18 L C 2.651 179.540 176.870 0.031 0.000 1.077 18 L CA 1.091 55.815 54.840 -0.193 0.000 0.747 18 L CB -0.215 41.562 42.059 -0.470 0.000 0.896 18 L HN -0.060 nan 8.230 nan 0.000 0.432 19 R N -0.103 120.428 120.500 0.051 0.000 2.062 19 R HA -0.138 4.203 4.340 0.002 0.000 0.231 19 R C 1.974 178.378 176.300 0.174 0.000 1.136 19 R CA 1.539 57.716 56.100 0.127 0.000 0.948 19 R CB -0.456 29.893 30.300 0.082 0.000 0.845 19 R HN 0.326 nan 8.270 nan 0.000 0.430 20 D N 0.485 120.976 120.400 0.151 0.000 2.104 20 D HA -0.150 4.491 4.640 0.002 0.000 0.194 20 D C 2.074 178.369 176.300 -0.008 0.000 0.994 20 D CA 2.011 56.089 54.000 0.130 0.000 0.830 20 D CB -0.320 40.610 40.800 0.216 0.000 0.959 20 D HN 0.235 nan 8.370 nan 0.000 0.452 21 S N -0.446 115.166 115.700 -0.147 0.000 2.402 21 S HA -0.149 4.322 4.470 0.002 0.000 0.229 21 S C 2.009 176.488 174.600 -0.201 0.000 1.021 21 S CA 0.367 58.165 58.200 -0.671 0.000 0.974 21 S CB -0.964 61.854 63.200 -0.637 0.000 0.800 21 S HN 0.519 nan 8.310 nan 0.000 0.484 22 W N 2.854 124.150 121.300 -0.008 0.000 2.421 22 W HA -0.021 4.639 4.660 0.000 0.000 0.270 22 W C 1.419 177.926 176.519 -0.020 0.000 1.233 22 W CA 0.892 58.277 57.345 0.066 0.000 1.226 22 W CB -0.047 29.505 29.460 0.152 0.000 1.121 22 W HN 0.309 nan 8.180 nan 0.000 0.579 23 K N 0.080 120.456 120.400 -0.040 0.000 2.147 23 K HA -0.151 4.171 4.320 0.002 0.000 0.205 23 K C 1.706 178.187 176.600 -0.197 0.000 1.049 23 K CA 1.463 57.686 56.287 -0.107 0.000 0.936 23 K CB -0.484 32.020 32.500 0.006 0.000 0.722 23 K HN 0.192 nan 8.250 nan 0.000 0.446 24 V N 0.896 120.701 119.914 -0.182 0.000 2.436 24 V HA -0.110 4.011 4.120 0.002 0.000 0.240 24 V C 2.153 178.078 176.094 -0.282 0.000 1.040 24 V CA 0.902 63.117 62.300 -0.142 0.000 1.052 24 V CB -0.273 31.604 31.823 0.090 0.000 0.707 24 V HN 0.082 nan 8.190 nan 0.000 0.469 25 I N 1.648 121.989 120.570 -0.382 0.000 2.315 25 I HA -0.088 4.083 4.170 0.002 0.000 0.248 25 I C 2.466 178.134 176.117 -0.749 0.000 1.117 25 I CA 1.819 62.846 61.300 -0.455 0.000 1.404 25 I CB -0.868 36.886 38.000 -0.409 0.000 1.071 25 I HN 0.345 nan 8.210 nan 0.000 0.419 26 G N -0.019 107.968 108.800 -1.356 0.000 2.598 26 G HA2 -0.173 3.788 3.960 0.002 0.000 0.215 26 G HA3 -0.173 3.788 3.960 0.002 0.000 0.215 26 G C 1.627 176.033 174.900 -0.823 0.000 1.131 26 G CA 0.782 44.798 45.100 -1.806 0.000 0.785 26 G HN 0.505 nan 8.290 nan 0.000 0.539 27 S N -0.833 114.534 115.700 -0.555 0.000 2.660 27 S HA 0.099 4.570 4.470 0.002 0.000 0.223 27 S C 0.444 174.906 174.600 -0.230 0.000 0.963 27 S CA 0.526 58.541 58.200 -0.310 0.000 0.932 27 S CB 0.259 63.329 63.200 -0.217 0.000 0.775 27 S HN 0.144 nan 8.310 nan 0.000 0.531 28 D N 0.502 120.743 120.400 -0.265 0.000 2.823 28 D HA 0.251 4.892 4.640 0.002 0.000 0.255 28 D C 0.555 176.740 176.300 -0.192 0.000 1.257 28 D CA -0.351 53.542 54.000 -0.179 0.000 0.803 28 D CB 0.340 41.054 40.800 -0.143 0.000 1.384 28 D HN 0.092 nan 8.370 nan 0.000 0.541 29 K N 0.461 120.743 120.400 -0.197 0.000 2.147 29 K HA -0.153 4.168 4.320 0.002 0.000 0.205 29 K C 1.757 178.301 176.600 -0.093 0.000 1.049 29 K CA 0.823 57.004 56.287 -0.177 0.000 0.936 29 K CB 0.451 32.821 32.500 -0.215 0.000 0.722 29 K HN 0.176 nan 8.250 nan 0.000 0.446 30 K N 0.757 121.123 120.400 -0.056 0.000 2.001 30 K HA -0.114 4.207 4.320 0.002 0.000 0.208 30 K C 2.241 178.818 176.600 -0.039 0.000 1.048 30 K CA 1.530 57.802 56.287 -0.024 0.000 0.932 30 K CB -0.274 32.222 32.500 -0.006 0.000 0.715 30 K HN 0.189 nan 8.250 nan 0.000 0.437 31 G N 1.005 109.771 108.800 -0.057 0.000 2.434 31 G HA2 -0.239 3.722 3.960 0.002 0.000 0.214 31 G HA3 -0.239 3.722 3.960 0.002 0.000 0.214 31 G C 1.307 176.161 174.900 -0.078 0.000 1.202 31 G CA 0.762 45.826 45.100 -0.060 0.000 0.788 31 G HN 0.300 nan 8.290 nan 0.000 0.539 32 N N 1.240 119.874 118.700 -0.110 0.000 2.244 32 N HA -0.078 4.663 4.740 0.002 0.000 0.183 32 N C 2.319 177.758 175.510 -0.119 0.000 1.016 32 N CA 1.156 54.128 53.050 -0.130 0.000 0.866 32 N CB -0.442 37.935 38.487 -0.182 0.000 0.980 32 N HN 0.337 nan 8.380 nan 0.000 0.430 33 G N 0.920 109.660 108.800 -0.100 0.000 2.402 33 G HA2 -0.142 3.819 3.960 0.002 0.000 0.216 33 G HA3 -0.142 3.819 3.960 0.002 0.000 0.216 33 G C 1.692 176.552 174.900 -0.066 0.000 1.162 33 G CA 0.492 45.544 45.100 -0.081 0.000 0.777 33 G HN 0.174 nan 8.290 nan 0.000 0.539 34 V N 1.483 121.371 119.914 -0.043 0.000 2.515 34 V HA -0.062 4.059 4.120 0.002 0.000 0.250 34 V C 3.260 179.323 176.094 -0.052 0.000 1.058 34 V CA 1.753 64.040 62.300 -0.023 0.000 1.064 34 V CB -0.618 31.204 31.823 -0.002 0.000 0.675 34 V HN 0.467 nan 8.190 nan 0.000 0.461 35 A N -0.076 122.702 122.820 -0.071 0.000 1.877 35 A HA -0.149 4.172 4.320 0.002 0.000 0.216 35 A C 2.226 179.738 177.584 -0.119 0.000 1.186 35 A CA 1.674 53.662 52.037 -0.083 0.000 0.620 35 A CB -0.531 18.418 19.000 -0.085 0.000 0.822 35 A HN 0.479 nan 8.150 nan 0.000 0.443 36 L N -1.100 120.038 121.223 -0.142 0.000 2.042 36 L HA -0.234 4.107 4.340 0.002 0.000 0.210 36 L C 2.833 179.549 176.870 -0.257 0.000 1.076 36 L CA 1.192 55.922 54.840 -0.183 0.000 0.749 36 L CB -0.417 41.535 42.059 -0.178 0.000 0.893 36 L HN 0.362 nan 8.230 nan 0.000 0.432 37 M N -0.682 118.761 119.600 -0.260 0.000 2.098 37 M HA -0.115 4.366 4.480 0.002 0.000 0.262 37 M C 2.623 178.592 176.300 -0.551 0.000 1.072 37 M CA 2.278 57.291 55.300 -0.478 0.000 1.133 37 M CB -1.643 30.810 32.600 -0.245 0.000 1.344 37 M HN 0.392 nan 8.290 nan 0.000 0.414 38 T N -2.678 111.775 114.554 -0.167 0.000 2.881 38 T HA -0.087 4.265 4.350 0.002 0.000 0.270 38 T C 1.725 176.385 174.700 -0.067 0.000 1.068 38 T CA 1.852 63.952 62.100 0.001 0.000 1.131 38 T CB -0.792 68.103 68.868 0.044 0.000 0.871 38 T HN 0.278 nan 8.240 nan 0.000 0.479 39 T N 1.910 116.379 114.554 -0.140 0.000 2.904 39 T HA 0.139 4.490 4.350 0.002 0.000 0.267 39 T C 1.728 176.334 174.700 -0.156 0.000 1.059 39 T CA 0.917 62.948 62.100 -0.114 0.000 1.137 39 T CB -0.398 68.403 68.868 -0.111 0.000 0.879 39 T HN 0.275 nan 8.240 nan 0.000 0.467 40 L N 0.683 121.719 121.223 -0.311 0.000 2.046 40 L HA 0.024 4.365 4.340 0.002 0.000 0.208 40 L C 1.760 178.490 176.870 -0.232 0.000 1.077 40 L CA 1.833 56.466 54.840 -0.345 0.000 0.747 40 L CB -0.754 40.958 42.059 -0.578 0.000 0.896 40 L HN 0.129 nan 8.230 nan 0.000 0.432 41 F N -0.036 119.864 119.950 -0.084 0.000 2.259 41 F HA 0.046 4.573 4.527 0.001 0.000 0.298 41 F C 2.539 178.320 175.800 -0.032 0.000 1.088 41 F CA 0.748 58.711 58.000 -0.062 0.000 1.358 41 F CB -1.582 37.362 39.000 -0.093 0.000 1.040 41 F HN 0.186 nan 8.300 nan 0.000 0.505 42 A N -0.167 122.725 122.820 0.120 0.000 1.929 42 A HA -0.113 4.208 4.320 0.002 0.000 0.216 42 A C 1.691 179.301 177.584 0.044 0.000 1.176 42 A CA 1.859 53.937 52.037 0.068 0.000 0.628 42 A CB -0.554 18.466 19.000 0.034 0.000 0.816 42 A HN 0.251 nan 8.150 nan 0.000 0.444 43 D N -0.777 119.637 120.400 0.024 0.000 2.366 43 D HA 0.065 4.706 4.640 0.002 0.000 0.205 43 D C -0.440 175.881 176.300 0.035 0.000 1.022 43 D CA 0.477 54.487 54.000 0.018 0.000 0.868 43 D CB -0.051 40.746 40.800 -0.005 0.000 0.953 43 D HN 0.435 nan 8.370 nan 0.000 0.514 44 N N 0.368 119.103 118.700 0.058 0.000 2.752 44 N HA 0.124 4.865 4.740 0.002 0.000 0.260 44 N C 0.344 175.937 175.510 0.137 0.000 1.562 44 N CA -0.084 53.017 53.050 0.086 0.000 0.788 44 N CB 1.250 39.786 38.487 0.082 0.000 1.192 44 N HN -0.248 nan 8.380 nan 0.000 0.503 45 Q N 0.572 120.438 119.800 0.111 0.000 2.297 45 Q HA -0.196 4.145 4.340 0.002 0.000 0.208 45 Q C 1.763 177.826 176.000 0.105 0.000 0.981 45 Q CA 1.072 56.941 55.803 0.110 0.000 0.876 45 Q CB 0.061 28.836 28.738 0.063 0.000 0.921 45 Q HN 0.579 nan 8.270 nan 0.000 0.446 46 E N 0.079 120.339 120.200 0.100 0.000 2.409 46 E HA -0.142 4.209 4.350 0.002 0.000 0.198 46 E C 1.282 177.948 176.600 0.110 0.000 1.024 46 E CA 1.596 58.040 56.400 0.074 0.000 0.861 46 E CB -0.308 29.434 29.700 0.070 0.000 0.788 46 E HN 0.463 nan 8.360 nan 0.000 0.521 47 T N -1.633 113.071 114.554 0.250 0.000 3.081 47 T HA 0.172 4.523 4.350 0.002 0.000 0.255 47 T C 2.088 177.129 174.700 0.568 0.000 1.113 47 T CA 0.036 62.425 62.100 0.483 0.000 1.082 47 T CB -0.416 68.786 68.868 0.557 0.000 0.939 47 T HN 0.107 nan 8.240 nan 0.000 0.506 48 I N 1.992 122.768 120.570 0.344 0.000 2.208 48 I HA -0.081 4.090 4.170 0.002 0.000 0.245 48 I C 2.948 179.158 176.117 0.156 0.000 1.097 48 I CA 1.455 62.867 61.300 0.187 0.000 1.363 48 I CB -0.819 37.152 38.000 -0.049 0.000 1.051 48 I HN 0.456 nan 8.210 nan 0.000 0.413 49 G N -0.173 108.635 108.800 0.012 0.000 2.501 49 G HA2 -0.259 3.703 3.960 0.002 0.000 0.220 49 G HA3 -0.259 3.703 3.960 0.002 0.000 0.220 49 G C 1.318 176.173 174.900 -0.075 0.000 1.114 49 G CA 0.542 45.591 45.100 -0.086 0.000 0.757 49 G HN 0.331 nan 8.290 nan 0.000 0.559 50 Y N -0.627 119.698 120.300 0.042 0.000 2.395 50 Y HA 0.208 4.759 4.550 0.001 0.000 0.293 50 Y C 1.327 177.018 175.900 -0.347 0.000 1.123 50 Y CA -0.029 57.964 58.100 -0.180 0.000 1.227 50 Y CB -0.112 38.152 38.460 -0.328 0.000 1.012 50 Y HN 0.194 nan 8.280 nan 0.000 0.552 51 F N 0.005 120.044 119.950 0.149 0.000 2.798 51 F HA 0.221 4.750 4.527 0.003 0.000 0.291 51 F C 1.761 177.536 175.800 -0.042 0.000 1.174 51 F CA -0.416 57.604 58.000 0.034 0.000 1.392 51 F CB -0.238 38.777 39.000 0.024 0.000 0.966 51 F HN -0.119 nan 8.300 nan 0.000 0.509 52 K N 1.183 121.623 120.400 0.067 0.000 2.113 52 K HA -0.241 4.080 4.320 0.002 0.000 0.208 52 K C 2.401 179.012 176.600 0.019 0.000 1.047 52 K CA 1.504 57.804 56.287 0.022 0.000 0.928 52 K CB -0.035 32.466 32.500 0.001 0.000 0.716 52 K HN 0.271 nan 8.250 nan 0.000 0.446 53 R N 0.685 121.199 120.500 0.024 0.000 2.120 53 R HA -0.086 4.255 4.340 0.002 0.000 0.234 53 R C 1.885 178.204 176.300 0.031 0.000 1.123 53 R CA 1.305 57.419 56.100 0.023 0.000 0.975 53 R CB -0.203 30.110 30.300 0.023 0.000 0.866 53 R HN 0.271 nan 8.270 nan 0.000 0.446 54 L N 0.378 121.628 121.223 0.046 0.000 2.622 54 L HA 0.111 4.452 4.340 0.002 0.000 0.233 54 L C 1.396 178.272 176.870 0.009 0.000 1.156 54 L CA 0.409 55.272 54.840 0.038 0.000 0.866 54 L CB -0.769 41.320 42.059 0.049 0.000 0.980 54 L HN 0.539 nan 8.230 nan 0.000 0.448 55 G N 1.050 109.848 108.800 -0.002 0.000 2.528 55 G HA2 -0.376 3.585 3.960 0.002 0.000 0.262 55 G HA3 -0.376 3.585 3.960 0.002 0.000 0.262 55 G C -0.040 174.831 174.900 -0.049 0.000 1.200 55 G CA 0.128 45.217 45.100 -0.018 0.000 0.951 55 G HN 0.395 nan 8.290 nan 0.000 0.566 56 N N 1.100 119.771 118.700 -0.047 0.000 2.448 56 N HA 0.328 5.069 4.740 0.002 0.000 0.250 56 N C 1.698 177.155 175.510 -0.088 0.000 1.136 56 N CA 0.793 53.802 53.050 -0.069 0.000 0.953 56 N CB 0.925 39.385 38.487 -0.045 0.000 1.251 56 N HN 1.383 nan 8.380 nan 0.000 0.502 57 V N 1.311 121.125 119.914 -0.167 0.000 3.078 57 V HA -0.132 3.989 4.120 0.002 0.000 0.265 57 V C 1.832 177.860 176.094 -0.111 0.000 1.122 57 V CA 1.649 63.828 62.300 -0.202 0.000 1.141 57 V CB -1.144 30.332 31.823 -0.578 0.000 0.735 57 V HN 0.627 nan 8.190 nan 0.000 0.498 58 S N -0.253 115.390 115.700 -0.094 0.000 2.423 58 S HA -0.191 4.280 4.470 0.002 0.000 0.231 58 S C 1.865 176.455 174.600 -0.016 0.000 1.014 58 S CA 1.003 59.178 58.200 -0.042 0.000 0.965 58 S CB -0.607 62.569 63.200 -0.041 0.000 0.785 58 S HN 0.615 nan 8.310 nan 0.000 0.495 59 Q N 1.479 121.268 119.800 -0.019 0.000 2.439 59 Q HA 0.101 4.443 4.340 0.002 0.000 0.211 59 Q C 1.799 177.803 176.000 0.007 0.000 0.978 59 Q CA 0.824 56.624 55.803 -0.006 0.000 0.897 59 Q CB -1.268 27.466 28.738 -0.007 0.000 0.956 59 Q HN 0.744 nan 8.270 nan 0.000 0.483 60 G N 1.271 110.081 108.800 0.017 0.000 2.622 60 G HA2 -0.465 3.496 3.960 0.002 0.000 0.307 60 G HA3 -0.465 3.496 3.960 0.002 0.000 0.307 60 G C 0.823 175.741 174.900 0.031 0.000 1.226 60 G CA 0.774 45.893 45.100 0.031 0.000 0.997 60 G HN 0.389 nan 8.290 nan 0.000 0.551 61 M N 1.213 120.827 119.600 0.023 0.000 2.202 61 M HA 0.200 4.681 4.480 0.002 0.000 0.262 61 M C 2.763 179.076 176.300 0.021 0.000 1.063 61 M CA 2.917 58.229 55.300 0.021 0.000 1.097 61 M CB -0.637 31.970 32.600 0.011 0.000 1.382 61 M HN 1.220 nan 8.290 nan 0.000 0.413 62 A N -0.169 122.661 122.820 0.016 0.000 2.067 62 A HA -0.092 4.230 4.320 0.002 0.000 0.219 62 A C 1.256 178.851 177.584 0.017 0.000 1.158 62 A CA 0.967 53.012 52.037 0.014 0.000 0.661 62 A CB -0.972 18.033 19.000 0.008 0.000 0.801 62 A HN 0.605 nan 8.150 nan 0.000 0.452 63 N N 1.390 120.102 118.700 0.021 0.000 2.399 63 N HA -0.030 4.711 4.740 0.002 0.000 0.259 63 N C 0.359 175.891 175.510 0.037 0.000 1.160 63 N CA 0.454 53.518 53.050 0.024 0.000 0.946 63 N CB 0.483 38.981 38.487 0.019 0.000 1.156 63 N HN 0.520 nan 8.380 nan 0.000 0.489 64 D N 3.986 124.407 120.400 0.035 0.000 2.144 64 D HA -0.211 4.430 4.640 0.002 0.000 0.199 64 D C 0.764 177.102 176.300 0.063 0.000 0.984 64 D CA 1.220 55.246 54.000 0.045 0.000 0.834 64 D CB 0.173 40.994 40.800 0.036 0.000 0.955 64 D HN 0.483 nan 8.370 nan 0.000 0.465 65 K N -0.195 120.242 120.400 0.062 0.000 2.097 65 K HA -0.099 4.223 4.320 0.002 0.000 0.206 65 K C 2.287 178.960 176.600 0.123 0.000 1.049 65 K CA 0.625 56.962 56.287 0.083 0.000 0.933 65 K CB -0.137 32.401 32.500 0.064 0.000 0.717 65 K HN 0.101 nan 8.250 nan 0.000 0.442 66 L N 1.320 122.605 121.223 0.104 0.000 2.072 66 L HA -0.093 4.248 4.340 0.002 0.000 0.205 66 L C 2.339 179.305 176.870 0.161 0.000 1.079 66 L CA 1.516 56.440 54.840 0.141 0.000 0.752 66 L CB -0.318 41.802 42.059 0.102 0.000 0.906 66 L HN -0.012 nan 8.230 nan 0.000 0.436 67 R N -0.781 119.785 120.500 0.109 0.000 2.075 67 R HA -0.098 4.243 4.340 0.002 0.000 0.232 67 R C 2.155 178.516 176.300 0.102 0.000 1.126 67 R CA 1.325 57.478 56.100 0.089 0.000 0.963 67 R CB -0.700 29.636 30.300 0.060 0.000 0.858 67 R HN 0.533 nan 8.270 nan 0.000 0.435 68 G N -1.037 107.831 108.800 0.113 0.000 2.422 68 G HA2 -0.313 3.648 3.960 0.002 0.000 0.218 68 G HA3 -0.313 3.648 3.960 0.002 0.000 0.218 68 G C 1.214 176.199 174.900 0.143 0.000 1.140 68 G CA 1.153 46.320 45.100 0.112 0.000 0.775 68 G HN 0.486 nan 8.290 nan 0.000 0.545 69 H N 0.634 119.760 119.070 0.093 0.000 2.363 69 H HA 0.080 4.637 4.556 0.001 0.000 0.301 69 H C 2.658 178.046 175.328 0.099 0.000 1.074 69 H CA 1.774 57.891 56.048 0.114 0.000 1.354 69 H CB 0.083 29.934 29.762 0.149 0.000 1.397 69 H HN 0.257 nan 8.280 nan 0.000 0.516 70 S N -0.047 115.703 115.700 0.082 0.000 2.383 70 S HA -0.078 4.393 4.470 0.002 0.000 0.227 70 S C 2.202 176.787 174.600 -0.025 0.000 1.026 70 S CA 1.291 59.491 58.200 -0.001 0.000 0.981 70 S CB -0.131 63.102 63.200 0.054 0.000 0.818 70 S HN 0.405 nan 8.310 nan 0.000 0.472 71 I N 1.291 121.883 120.570 0.036 0.000 2.252 71 I HA -0.151 4.021 4.170 0.002 0.000 0.245 71 I C 2.453 178.675 176.117 0.175 0.000 1.102 71 I CA 1.092 62.448 61.300 0.094 0.000 1.385 71 I CB -0.800 37.285 38.000 0.142 0.000 1.064 71 I HN 0.242 nan 8.210 nan 0.000 0.414 72 T N 1.478 116.099 114.554 0.113 0.000 2.788 72 T HA -0.176 4.175 4.350 0.002 0.000 0.268 72 T C 1.956 176.669 174.700 0.022 0.000 1.044 72 T CA 1.224 63.397 62.100 0.120 0.000 1.139 72 T CB -0.313 68.581 68.868 0.044 0.000 0.867 72 T HN 0.317 nan 8.240 nan 0.000 0.454 73 L N 0.497 121.637 121.223 -0.138 0.000 2.046 73 L HA -0.088 4.253 4.340 0.002 0.000 0.208 73 L C 2.217 179.003 176.870 -0.139 0.000 1.077 73 L CA 1.346 56.065 54.840 -0.201 0.000 0.747 73 L CB -0.341 41.568 42.059 -0.251 0.000 0.896 73 L HN 0.165 nan 8.230 nan 0.000 0.432 74 M N -1.185 118.373 119.600 -0.069 0.000 2.346 74 M HA -0.220 4.261 4.480 0.002 0.000 0.263 74 M C 2.001 178.242 176.300 -0.099 0.000 1.064 74 M CA 1.574 56.862 55.300 -0.020 0.000 1.083 74 M CB -1.240 31.325 32.600 -0.060 0.000 1.399 74 M HN 0.333 nan 8.290 nan 0.000 0.435 75 Y N -0.172 120.113 120.300 -0.024 0.000 2.475 75 Y HA 0.100 4.652 4.550 0.003 0.000 0.289 75 Y C 2.441 178.212 175.900 -0.215 0.000 1.121 75 Y CA 0.922 58.999 58.100 -0.039 0.000 1.257 75 Y CB -0.575 37.880 38.460 -0.009 0.000 1.026 75 Y HN 0.244 nan 8.280 nan 0.000 0.555 76 A N 0.074 122.715 122.820 -0.297 0.000 1.898 76 A HA -0.124 4.197 4.320 0.002 0.000 0.216 76 A C 2.123 179.117 177.584 -0.983 0.000 1.181 76 A CA 1.369 52.921 52.037 -0.810 0.000 0.620 76 A CB -0.950 17.333 19.000 -1.194 0.000 0.819 76 A HN 0.443 nan 8.150 nan 0.000 0.442 77 L N -0.937 119.916 121.223 -0.616 0.000 2.093 77 L HA -0.210 4.131 4.340 0.002 0.000 0.208 77 L C 2.808 179.246 176.870 -0.719 0.000 1.085 77 L CA 1.618 56.140 54.840 -0.529 0.000 0.755 77 L CB -0.486 41.390 42.059 -0.304 0.000 0.904 77 L HN 0.510 nan 8.230 nan 0.000 0.435 78 Q N 0.689 120.157 119.800 -0.552 0.000 2.124 78 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 78 Q C 2.000 177.861 176.000 -0.231 0.000 0.977 78 Q CA 1.745 57.337 55.803 -0.353 0.000 0.850 78 Q CB -0.223 28.540 28.738 0.042 0.000 0.901 78 Q HN 0.337 nan 8.270 nan 0.000 0.429 79 N N -0.649 117.921 118.700 -0.217 0.000 2.106 79 N HA -0.130 4.612 4.740 0.002 0.000 0.188 79 N C 1.266 176.746 175.510 -0.050 0.000 1.029 79 N CA 1.356 54.341 53.050 -0.108 0.000 0.848 79 N CB -0.270 38.157 38.487 -0.100 0.000 1.007 79 N HN 0.251 nan 8.380 nan 0.000 0.423 80 F N 1.393 121.267 119.950 -0.128 0.000 2.102 80 F HA -0.052 4.475 4.527 0.001 0.000 0.298 80 F C 2.341 178.004 175.800 -0.228 0.000 1.105 80 F CA 0.343 58.248 58.000 -0.159 0.000 1.239 80 F CB -0.859 38.028 39.000 -0.189 0.000 0.991 80 F HN 0.023 nan 8.300 nan 0.000 0.474 81 I N 0.284 120.756 120.570 -0.163 0.000 2.208 81 I HA -0.259 3.912 4.170 0.002 0.000 0.245 81 I C 1.880 177.924 176.117 -0.122 0.000 1.097 81 I CA 1.491 62.639 61.300 -0.254 0.000 1.363 81 I CB -1.254 36.432 38.000 -0.524 0.000 1.051 81 I HN 0.132 nan 8.210 nan 0.000 0.413 82 D N 0.479 120.832 120.400 -0.080 0.000 2.264 82 D HA -0.133 4.508 4.640 0.002 0.000 0.208 82 D C 1.864 178.162 176.300 -0.004 0.000 0.966 82 D CA 0.780 54.770 54.000 -0.017 0.000 0.864 82 D CB -0.048 40.759 40.800 0.012 0.000 0.933 82 D HN 0.409 nan 8.370 nan 0.000 0.499 83 Q N 0.016 119.818 119.800 0.004 0.000 2.360 83 Q HA 0.163 4.504 4.340 0.002 0.000 0.202 83 Q C 2.292 178.278 176.000 -0.022 0.000 0.915 83 Q CA -0.154 55.654 55.803 0.008 0.000 0.943 83 Q CB 0.335 29.099 28.738 0.042 0.000 1.064 83 Q HN 0.374 nan 8.270 nan 0.000 0.511 84 L N 0.813 122.010 121.223 -0.044 0.000 2.043 84 L HA -0.228 4.113 4.340 0.002 0.000 0.212 84 L C 1.453 178.293 176.870 -0.051 0.000 1.075 84 L CA 1.381 56.180 54.840 -0.068 0.000 0.752 84 L CB -0.325 41.680 42.059 -0.089 0.000 0.891 84 L HN 0.168 nan 8.230 nan 0.000 0.432 85 D N -0.559 119.822 120.400 -0.031 0.000 2.348 85 D HA -0.090 4.551 4.640 0.002 0.000 0.216 85 D C 0.675 176.966 176.300 -0.014 0.000 0.970 85 D CA 0.734 54.722 54.000 -0.020 0.000 0.889 85 D CB -0.153 40.642 40.800 -0.009 0.000 0.912 85 D HN 0.186 nan 8.370 nan 0.000 0.524 86 N N 0.215 118.905 118.700 -0.016 0.000 2.682 86 N HA 0.146 4.887 4.740 0.002 0.000 0.252 86 N C -2.203 173.293 175.510 -0.023 0.000 1.081 86 N CA -1.950 51.095 53.050 -0.008 0.000 0.844 86 N CB 1.943 40.430 38.487 0.001 0.000 1.167 86 N HN -0.296 nan 8.380 nan 0.000 0.523 87 P HA -0.096 nan 4.420 nan 0.000 0.218 87 P C 0.570 177.804 177.300 -0.109 0.000 1.146 87 P CA 1.072 64.128 63.100 -0.073 0.000 0.813 87 P CB 0.478 32.164 31.700 -0.022 0.000 0.778 88 D N -0.818 119.574 120.400 -0.014 0.000 2.144 88 D HA -0.128 4.513 4.640 0.002 0.000 0.200 88 D C 1.277 177.558 176.300 -0.032 0.000 0.978 88 D CA 1.094 55.099 54.000 0.009 0.000 0.833 88 D CB -0.299 40.546 40.800 0.075 0.000 0.961 88 D HN 0.239 nan 8.370 nan 0.000 0.470 89 D N 0.535 120.923 120.400 -0.021 0.000 2.162 89 D HA -0.075 4.566 4.640 0.002 0.000 0.203 89 D C 2.241 178.531 176.300 -0.016 0.000 0.967 89 D CA 0.080 54.074 54.000 -0.010 0.000 0.840 89 D CB -0.181 40.623 40.800 0.007 0.000 0.972 89 D HN 0.122 nan 8.370 nan 0.000 0.482 90 L N 1.106 122.302 121.223 -0.044 0.000 2.042 90 L HA -0.148 4.193 4.340 0.002 0.000 0.210 90 L C 2.194 179.003 176.870 -0.102 0.000 1.076 90 L CA 1.356 56.166 54.840 -0.050 0.000 0.749 90 L CB -0.464 41.529 42.059 -0.109 0.000 0.893 90 L HN -0.159 nan 8.230 nan 0.000 0.432 91 V N -0.278 119.515 119.914 -0.201 0.000 2.407 91 V HA -0.345 3.776 4.120 0.002 0.000 0.248 91 V C 2.822 178.839 176.094 -0.128 0.000 1.055 91 V CA 1.692 63.834 62.300 -0.262 0.000 1.049 91 V CB -1.085 30.416 31.823 -0.537 0.000 0.662 91 V HN 0.857 nan 8.190 nan 0.000 0.455 92 C N 0.343 119.599 119.300 -0.072 0.000 2.450 92 C HA -0.006 4.455 4.460 0.002 0.000 0.279 92 C C 2.613 177.599 174.990 -0.006 0.000 1.335 92 C CA 0.563 59.562 59.018 -0.032 0.000 1.749 92 C CB -1.524 26.204 27.740 -0.019 0.000 1.963 92 C HN 0.464 nan 8.230 nan 0.000 0.501 93 V N 0.521 120.464 119.914 0.048 0.000 2.453 93 V HA -0.056 4.065 4.120 0.002 0.000 0.247 93 V C 2.483 178.743 176.094 0.277 0.000 1.048 93 V CA 1.933 64.313 62.300 0.133 0.000 1.049 93 V CB -1.451 30.534 31.823 0.270 0.000 0.672 93 V HN 0.417 nan 8.190 nan 0.000 0.457 94 V N 0.843 120.892 119.914 0.225 0.000 2.343 94 V HA -0.224 3.897 4.120 0.002 0.000 0.247 94 V C 2.788 178.939 176.094 0.093 0.000 1.051 94 V CA 2.453 64.851 62.300 0.164 0.000 1.036 94 V CB -0.730 31.005 31.823 -0.147 0.000 0.654 94 V HN 0.614 nan 8.190 nan 0.000 0.451 95 E N -0.441 119.766 120.200 0.010 0.000 2.150 95 E HA -0.206 4.145 4.350 0.002 0.000 0.193 95 E C 2.277 178.872 176.600 -0.008 0.000 0.985 95 E CA 0.674 57.066 56.400 -0.012 0.000 0.814 95 E CB -0.106 29.576 29.700 -0.031 0.000 0.752 95 E HN 0.376 nan 8.360 nan 0.000 0.466 96 K N 0.621 120.992 120.400 -0.047 0.000 2.025 96 K HA -0.120 4.201 4.320 0.002 0.000 0.207 96 K C 1.838 178.344 176.600 -0.155 0.000 1.049 96 K CA 1.128 57.317 56.287 -0.164 0.000 0.933 96 K CB -0.146 32.162 32.500 -0.321 0.000 0.714 96 K HN 0.066 nan 8.250 nan 0.000 0.438 97 F N 0.975 121.003 119.950 0.129 0.000 2.325 97 F HA -0.021 4.508 4.527 0.003 0.000 0.299 97 F C 2.388 178.327 175.800 0.232 0.000 1.090 97 F CA 0.847 58.970 58.000 0.204 0.000 1.392 97 F CB -0.698 38.478 39.000 0.293 0.000 1.053 97 F HN 0.083 nan 8.300 nan 0.000 0.521 98 A N -0.078 122.885 122.820 0.239 0.000 1.933 98 A HA -0.135 4.186 4.320 0.002 0.000 0.218 98 A C 2.355 180.013 177.584 0.123 0.000 1.175 98 A CA 1.889 53.987 52.037 0.101 0.000 0.628 98 A CB -1.197 17.788 19.000 -0.024 0.000 0.814 98 A HN 0.171 nan 8.150 nan 0.000 0.444 99 V N 0.644 120.606 119.914 0.080 0.000 2.490 99 V HA -0.295 3.826 4.120 0.002 0.000 0.250 99 V C 2.061 178.185 176.094 0.049 0.000 1.061 99 V CA 2.207 64.532 62.300 0.042 0.000 1.064 99 V CB -1.230 30.595 31.823 0.003 0.000 0.670 99 V HN 0.647 nan 8.190 nan 0.000 0.461 100 N N -0.698 118.051 118.700 0.082 0.000 2.289 100 N HA -0.168 4.573 4.740 0.002 0.000 0.184 100 N C 1.707 177.131 175.510 -0.143 0.000 1.016 100 N CA 1.250 54.297 53.050 -0.004 0.000 0.872 100 N CB -0.132 38.389 38.487 0.057 0.000 0.973 100 N HN 0.634 nan 8.380 nan 0.000 0.433 101 H N -0.376 118.744 119.070 0.083 0.000 2.486 101 H HA 0.211 4.768 4.556 0.002 0.000 0.287 101 H C 1.773 177.103 175.328 0.002 0.000 1.010 101 H CA 0.410 56.490 56.048 0.054 0.000 1.324 101 H CB 0.231 30.054 29.762 0.102 0.000 1.446 101 H HN 0.116 nan 8.280 nan 0.000 0.537 102 I N 0.652 121.278 120.570 0.094 0.000 2.286 102 I HA -0.239 3.932 4.170 0.002 0.000 0.248 102 I C 2.234 178.363 176.117 0.020 0.000 1.115 102 I CA 1.733 63.059 61.300 0.042 0.000 1.392 102 I CB -0.337 37.679 38.000 0.026 0.000 1.065 102 I HN 0.410 nan 8.210 nan 0.000 0.418 103 T N -1.756 112.802 114.554 0.007 0.000 3.007 103 T HA -0.100 4.251 4.350 0.002 0.000 0.270 103 T C 1.713 176.406 174.700 -0.011 0.000 1.107 103 T CA 0.769 62.867 62.100 -0.004 0.000 1.118 103 T CB -0.193 68.668 68.868 -0.010 0.000 0.889 103 T HN 0.139 nan 8.240 nan 0.000 0.506 104 R N 0.761 121.243 120.500 -0.030 0.000 2.427 104 R HA 0.299 4.640 4.340 0.002 0.000 0.262 104 R C 0.082 176.366 176.300 -0.026 0.000 0.943 104 R CA -0.193 55.880 56.100 -0.046 0.000 1.081 104 R CB 0.048 30.269 30.300 -0.132 0.000 1.166 104 R HN 0.177 nan 8.270 nan 0.000 0.534 105 K N 0.175 120.578 120.400 0.004 0.000 3.125 105 K HA -0.169 4.152 4.320 0.002 0.000 0.268 105 K C -0.614 175.982 176.600 -0.006 0.000 1.078 105 K CA 0.628 56.934 56.287 0.032 0.000 0.775 105 K CB -1.849 30.707 32.500 0.092 0.000 1.253 105 K HN 0.146 nan 8.250 nan 0.000 0.486 106 I N 1.717 122.267 120.570 -0.034 0.000 2.312 106 I HA 0.078 4.249 4.170 0.002 0.000 0.290 106 I C 1.446 177.592 176.117 0.048 0.000 1.008 106 I CA -0.417 60.858 61.300 -0.041 0.000 1.226 106 I CB 1.077 39.098 38.000 0.035 0.000 1.371 106 I HN 0.230 nan 8.210 nan 0.000 0.468 107 S N 4.941 120.675 115.700 0.057 0.000 2.624 107 S HA 0.470 4.942 4.470 0.002 0.000 0.263 107 S C 1.331 175.978 174.600 0.078 0.000 1.287 107 S CA -0.043 58.193 58.200 0.059 0.000 0.990 107 S CB 1.468 64.707 63.200 0.066 0.000 0.950 107 S HN 0.669 nan 8.310 nan 0.000 0.561 108 A N 1.157 124.005 122.820 0.047 0.000 1.933 108 A HA 0.156 4.478 4.320 0.002 0.000 0.218 108 A C 2.371 180.020 177.584 0.108 0.000 1.175 108 A CA 1.754 53.821 52.037 0.050 0.000 0.628 108 A CB -1.685 17.320 19.000 0.009 0.000 0.814 108 A HN 1.299 nan 8.150 nan 0.000 0.444 109 A N -0.302 122.570 122.820 0.087 0.000 1.877 109 A HA -0.165 4.156 4.320 0.002 0.000 0.216 109 A C 1.965 179.613 177.584 0.107 0.000 1.186 109 A CA 1.605 53.694 52.037 0.087 0.000 0.620 109 A CB -0.507 18.535 19.000 0.070 0.000 0.822 109 A HN 0.616 nan 8.150 nan 0.000 0.443 110 E N -1.476 118.796 120.200 0.120 0.000 2.072 110 E HA -0.166 4.185 4.350 0.002 0.000 0.191 110 E C 1.770 178.445 176.600 0.125 0.000 0.985 110 E CA 1.136 57.611 56.400 0.124 0.000 0.801 110 E CB -0.262 29.513 29.700 0.125 0.000 0.750 110 E HN 0.676 nan 8.360 nan 0.000 0.452 111 F N 1.180 121.130 119.950 -0.001 0.000 2.202 111 F HA -0.115 4.414 4.527 0.004 0.000 0.301 111 F C 2.123 177.917 175.800 -0.011 0.000 1.082 111 F CA 1.615 59.598 58.000 -0.028 0.000 1.313 111 F CB -0.274 38.679 39.000 -0.078 0.000 1.024 111 F HN -0.035 nan 8.300 nan 0.000 0.495 112 G N -0.199 108.701 108.800 0.166 0.000 2.535 112 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 112 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 112 G C 1.621 176.524 174.900 0.004 0.000 1.122 112 G CA 0.420 45.574 45.100 0.090 0.000 0.769 112 G HN 0.334 nan 8.290 nan 0.000 0.549 113 K N -0.469 119.924 120.400 -0.012 0.000 2.360 113 K HA -0.011 4.310 4.320 0.002 0.000 0.201 113 K C 2.031 178.584 176.600 -0.078 0.000 1.046 113 K CA 0.322 56.596 56.287 -0.022 0.000 0.945 113 K CB -0.088 32.418 32.500 0.011 0.000 0.750 113 K HN 0.327 nan 8.250 nan 0.000 0.464 114 I N 1.885 122.361 120.570 -0.158 0.000 2.614 114 I HA -0.215 3.956 4.170 0.002 0.000 0.258 114 I C 1.047 177.095 176.117 -0.114 0.000 1.189 114 I CA 1.282 62.465 61.300 -0.194 0.000 1.462 114 I CB -0.259 37.535 38.000 -0.344 0.000 1.092 114 I HN 0.143 nan 8.210 nan 0.000 0.442 115 N N 0.020 118.686 118.700 -0.057 0.000 2.205 115 N HA -0.144 4.597 4.740 0.002 0.000 0.186 115 N C 1.931 177.428 175.510 -0.022 0.000 1.015 115 N CA 1.131 54.175 53.050 -0.010 0.000 0.862 115 N CB -0.395 38.108 38.487 0.027 0.000 0.986 115 N HN 0.511 nan 8.380 nan 0.000 0.429 116 G N 1.555 110.335 108.800 -0.033 0.000 2.453 116 G HA2 -0.154 3.807 3.960 0.002 0.000 0.215 116 G HA3 -0.154 3.807 3.960 0.002 0.000 0.215 116 G C -0.776 174.091 174.900 -0.056 0.000 1.201 116 G CA 0.598 45.678 45.100 -0.032 0.000 0.784 116 G HN 0.262 nan 8.290 nan 0.000 0.545 117 P HA -0.059 nan 4.420 nan 0.000 0.215 117 P C 1.946 179.170 177.300 -0.127 0.000 1.153 117 P CA 0.796 63.827 63.100 -0.115 0.000 0.853 117 P CB -0.066 31.540 31.700 -0.157 0.000 0.788 118 I N -0.552 119.936 120.570 -0.137 0.000 2.208 118 I HA -0.275 3.896 4.170 0.002 0.000 0.245 118 I C 2.437 178.470 176.117 -0.140 0.000 1.097 118 I CA 1.538 62.724 61.300 -0.191 0.000 1.363 118 I CB -0.477 37.414 38.000 -0.183 0.000 1.051 118 I HN -0.030 nan 8.210 nan 0.000 0.413 119 K N 1.337 121.700 120.400 -0.061 0.000 2.097 119 K HA -0.196 4.125 4.320 0.002 0.000 0.206 119 K C 2.092 178.680 176.600 -0.019 0.000 1.049 119 K CA 1.428 57.708 56.287 -0.012 0.000 0.933 119 K CB 0.104 32.611 32.500 0.012 0.000 0.717 119 K HN 0.246 nan 8.250 nan 0.000 0.442 120 K N -0.074 120.300 120.400 -0.043 0.000 2.031 120 K HA -0.058 4.263 4.320 0.002 0.000 0.205 120 K C 2.022 178.591 176.600 -0.052 0.000 1.049 120 K CA 1.178 57.441 56.287 -0.039 0.000 0.939 120 K CB 0.002 32.474 32.500 -0.046 0.000 0.717 120 K HN -0.044 nan 8.250 nan 0.000 0.438 121 V N 2.221 122.081 119.914 -0.090 0.000 2.287 121 V HA -0.250 3.871 4.120 0.002 0.000 0.248 121 V C 2.279 178.323 176.094 -0.083 0.000 1.053 121 V CA 1.640 63.876 62.300 -0.107 0.000 1.027 121 V CB -0.470 31.253 31.823 -0.168 0.000 0.646 121 V HN 0.264 nan 8.190 nan 0.000 0.447 122 L N -0.019 121.148 121.223 -0.094 0.000 2.083 122 L HA -0.175 4.166 4.340 0.002 0.000 0.209 122 L C 2.718 179.656 176.870 0.114 0.000 1.083 122 L CA 1.562 56.398 54.840 -0.006 0.000 0.752 122 L CB -0.760 41.286 42.059 -0.021 0.000 0.899 122 L HN 0.368 nan 8.230 nan 0.000 0.433 123 A N 0.121 122.974 122.820 0.055 0.000 1.877 123 A HA -0.218 4.104 4.320 0.002 0.000 0.216 123 A C 2.423 180.018 177.584 0.018 0.000 1.186 123 A CA 1.886 53.952 52.037 0.048 0.000 0.620 123 A CB -0.803 18.213 19.000 0.026 0.000 0.822 123 A HN 0.519 nan 8.150 nan 0.000 0.443 124 S N -1.046 114.654 115.700 0.000 0.000 2.584 124 S HA -0.033 4.438 4.470 0.002 0.000 0.240 124 S C 1.078 175.668 174.600 -0.016 0.000 0.975 124 S CA 1.176 59.366 58.200 -0.016 0.000 0.949 124 S CB -0.062 63.120 63.200 -0.029 0.000 0.761 124 S HN 0.423 nan 8.310 nan 0.000 0.536 125 K N 1.050 121.461 120.400 0.018 0.000 2.438 125 K HA 0.289 4.610 4.320 0.002 0.000 0.205 125 K C -0.117 176.395 176.600 -0.146 0.000 1.033 125 K CA -0.198 56.101 56.287 0.021 0.000 1.089 125 K CB -0.454 32.168 32.500 0.203 0.000 0.857 125 K HN 0.517 nan 8.250 nan 0.000 0.522 126 N N 0.518 119.141 118.700 -0.128 0.000 2.754 126 N HA -0.194 4.547 4.740 0.002 0.000 0.248 126 N C -1.332 173.965 175.510 -0.355 0.000 1.093 126 N CA 0.099 53.018 53.050 -0.218 0.000 0.699 126 N CB -0.905 37.423 38.487 -0.266 0.000 1.016 126 N HN 0.042 nan 8.380 nan 0.000 0.552 127 F N 0.668 120.593 119.950 -0.042 0.000 2.361 127 F HA 0.460 4.987 4.527 -0.000 0.000 0.364 127 F C 1.463 177.346 175.800 0.138 0.000 1.117 127 F CA -0.265 57.723 58.000 -0.020 0.000 1.071 127 F CB 1.216 40.093 39.000 -0.205 0.000 1.188 127 F HN -0.017 nan 8.300 nan 0.000 0.464 128 G N 2.021 111.042 108.800 0.368 0.000 2.486 128 G HA2 -0.029 3.932 3.960 0.002 0.000 0.272 128 G HA3 -0.029 3.932 3.960 0.002 0.000 0.272 128 G C 0.506 175.559 174.900 0.256 0.000 1.426 128 G CA -0.188 45.063 45.100 0.252 0.000 1.058 128 G HN 0.575 nan 8.290 nan 0.000 0.531 129 D N -0.967 119.523 120.400 0.151 0.000 2.149 129 D HA -0.089 4.552 4.640 0.002 0.000 0.198 129 D C 2.222 178.579 176.300 0.095 0.000 0.990 129 D CA 1.054 55.121 54.000 0.111 0.000 0.839 129 D CB 0.065 40.904 40.800 0.065 0.000 0.948 129 D HN 0.433 nan 8.370 nan 0.000 0.460 130 K N -0.587 119.839 120.400 0.043 0.000 2.032 130 K HA -0.203 4.118 4.320 0.002 0.000 0.209 130 K C 1.865 178.414 176.600 -0.085 0.000 1.048 130 K CA 1.210 57.445 56.287 -0.086 0.000 0.927 130 K CB -0.180 32.176 32.500 -0.241 0.000 0.712 130 K HN 0.212 nan 8.250 nan 0.000 0.441 131 Y N 0.180 120.583 120.300 0.171 0.000 2.224 131 Y HA -0.142 4.408 4.550 -0.000 0.000 0.289 131 Y C 2.336 178.405 175.900 0.282 0.000 1.146 131 Y CA 1.203 59.442 58.100 0.231 0.000 1.182 131 Y CB -0.507 38.116 38.460 0.272 0.000 0.983 131 Y HN 0.191 nan 8.280 nan 0.000 0.524 132 A N 0.162 123.182 122.820 0.335 0.000 1.972 132 A HA -0.221 4.100 4.320 0.002 0.000 0.219 132 A C 1.930 179.640 177.584 0.211 0.000 1.169 132 A CA 1.951 54.137 52.037 0.249 0.000 0.635 132 A CB -0.898 18.195 19.000 0.155 0.000 0.810 132 A HN 0.621 nan 8.150 nan 0.000 0.446 133 N N -0.152 118.633 118.700 0.142 0.000 2.216 133 N HA 0.009 4.750 4.740 0.002 0.000 0.183 133 N C 1.958 177.508 175.510 0.066 0.000 1.017 133 N CA 0.823 53.922 53.050 0.081 0.000 0.861 133 N CB -0.200 38.307 38.487 0.034 0.000 0.986 133 N HN 0.486 nan 8.380 nan 0.000 0.428 134 A N 0.529 123.386 122.820 0.061 0.000 1.877 134 A HA -0.133 4.188 4.320 0.002 0.000 0.216 134 A C 1.605 179.154 177.584 -0.058 0.000 1.186 134 A CA 1.028 53.046 52.037 -0.033 0.000 0.620 134 A CB -1.013 17.946 19.000 -0.068 0.000 0.822 134 A HN 0.421 nan 8.150 nan 0.000 0.443 135 W N -0.229 121.088 121.300 0.027 0.000 2.392 135 W HA -0.005 4.657 4.660 0.004 0.000 0.279 135 W C 2.638 179.160 176.519 0.004 0.000 1.225 135 W CA 1.341 58.697 57.345 0.018 0.000 1.233 135 W CB -0.063 29.417 29.460 0.033 0.000 1.122 135 W HN 0.402 nan 8.180 nan 0.000 0.561 136 A N 0.027 122.962 122.820 0.191 0.000 2.015 136 A HA -0.154 4.167 4.320 0.002 0.000 0.219 136 A C 1.901 179.512 177.584 0.046 0.000 1.163 136 A CA 1.341 53.447 52.037 0.114 0.000 0.646 136 A CB -0.445 18.606 19.000 0.086 0.000 0.806 136 A HN 0.271 nan 8.150 nan 0.000 0.448 137 K N -0.936 119.464 120.400 0.000 0.000 2.155 137 K HA -0.040 4.281 4.320 0.002 0.000 0.203 137 K C 1.842 178.388 176.600 -0.091 0.000 1.052 137 K CA 1.129 57.387 56.287 -0.049 0.000 0.948 137 K CB -0.239 32.218 32.500 -0.071 0.000 0.728 137 K HN 0.412 nan 8.250 nan 0.000 0.448 138 L N 0.834 121.983 121.223 -0.124 0.000 2.072 138 L HA -0.099 4.242 4.340 0.002 0.000 0.205 138 L C 1.913 178.708 176.870 -0.124 0.000 1.079 138 L CA 1.397 56.121 54.840 -0.193 0.000 0.752 138 L CB -0.268 41.612 42.059 -0.298 0.000 0.906 138 L HN -0.155 nan 8.230 nan 0.000 0.436 139 V N 0.400 120.325 119.914 0.019 0.000 2.568 139 V HA -0.272 3.849 4.120 0.002 0.000 0.253 139 V C 2.787 178.912 176.094 0.052 0.000 1.072 139 V CA 1.444 63.817 62.300 0.122 0.000 1.084 139 V CB -1.436 30.502 31.823 0.192 0.000 0.676 139 V HN 0.603 nan 8.190 nan 0.000 0.469 140 A N -0.232 122.586 122.820 -0.005 0.000 1.969 140 A HA -0.110 4.211 4.320 0.002 0.000 0.218 140 A C 2.347 179.876 177.584 -0.091 0.000 1.169 140 A CA 1.724 53.743 52.037 -0.030 0.000 0.635 140 A CB -0.460 18.523 19.000 -0.028 0.000 0.810 140 A HN 0.368 nan 8.150 nan 0.000 0.445 141 V N -0.335 119.492 119.914 -0.145 0.000 2.427 141 V HA -0.202 3.919 4.120 0.002 0.000 0.248 141 V C 2.521 178.473 176.094 -0.237 0.000 1.051 141 V CA 1.911 64.093 62.300 -0.197 0.000 1.048 141 V CB -0.718 30.947 31.823 -0.263 0.000 0.666 141 V HN 0.380 nan 8.190 nan 0.000 0.456 142 V N -0.436 119.308 119.914 -0.283 0.000 2.427 142 V HA -0.280 3.841 4.120 0.002 0.000 0.248 142 V C 2.415 178.282 176.094 -0.378 0.000 1.051 142 V CA 1.790 63.864 62.300 -0.377 0.000 1.048 142 V CB -0.778 30.751 31.823 -0.490 0.000 0.666 142 V HN 0.552 nan 8.190 nan 0.000 0.456 143 Q N 0.074 119.719 119.800 -0.257 0.000 2.170 143 Q HA -0.139 4.202 4.340 0.002 0.000 0.203 143 Q C 2.352 178.273 176.000 -0.131 0.000 0.976 143 Q CA 1.585 57.282 55.803 -0.176 0.000 0.858 143 Q CB -0.398 28.317 28.738 -0.040 0.000 0.907 143 Q HN 0.677 nan 8.270 nan 0.000 0.433 144 A N 0.569 123.317 122.820 -0.119 0.000 2.125 144 A HA -0.027 4.295 4.320 0.002 0.000 0.219 144 A C 2.037 179.568 177.584 -0.088 0.000 1.156 144 A CA 1.410 53.396 52.037 -0.085 0.000 0.671 144 A CB -0.307 18.645 19.000 -0.079 0.000 0.794 144 A HN 0.371 nan 8.150 nan 0.000 0.459 145 A N -1.129 121.615 122.820 -0.127 0.000 2.220 145 A HA 0.517 4.838 4.320 0.002 0.000 0.211 145 A C 0.982 178.506 177.584 -0.099 0.000 1.176 145 A CA -0.114 51.858 52.037 -0.108 0.000 0.834 145 A CB -0.098 18.827 19.000 -0.125 0.000 0.868 145 A HN 0.404 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.147 121.223 -0.126 0.000 2.949 146 L HA 0.000 4.341 4.340 0.002 0.000 0.249 146 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 146 L CB 0.000 41.971 42.059 -0.146 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502