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 2grh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALVTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM 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 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 3 V N 0.787 120.709 119.914 0.013 0.000 2.427 3 V HA -0.089 4.033 4.120 0.003 0.000 0.248 3 V C 2.038 178.133 176.094 0.003 0.000 1.051 3 V CA 2.248 64.538 62.300 -0.017 0.000 1.048 3 V CB -1.282 30.526 31.823 -0.025 0.000 0.666 3 V HN 0.837 nan 8.190 nan 0.000 0.456 4 Y N 1.577 121.840 120.300 -0.062 0.000 2.181 4 Y HA -0.243 4.308 4.550 0.003 0.000 0.288 4 Y C 2.374 178.240 175.900 -0.057 0.000 1.146 4 Y CA 1.937 60.003 58.100 -0.058 0.000 1.164 4 Y CB -0.303 38.130 38.460 -0.045 0.000 0.982 4 Y HN 0.327 nan 8.280 nan 0.000 0.515 5 D N 0.046 120.454 120.400 0.014 0.000 2.084 5 D HA -0.209 4.432 4.640 0.003 0.000 0.194 5 D C 2.330 178.552 176.300 -0.129 0.000 0.990 5 D CA 1.604 55.568 54.000 -0.059 0.000 0.826 5 D CB -0.729 40.072 40.800 0.002 0.000 0.971 5 D HN 0.463 nan 8.370 nan 0.000 0.453 6 A N 1.228 123.985 122.820 -0.105 0.000 1.908 6 A HA -0.111 4.210 4.320 0.003 0.000 0.218 6 A C 2.340 179.823 177.584 -0.169 0.000 1.181 6 A CA 2.562 54.528 52.037 -0.119 0.000 0.627 6 A CB -0.762 18.176 19.000 -0.104 0.000 0.818 6 A HN 0.258 nan 8.150 nan 0.000 0.445 7 A N -0.234 122.459 122.820 -0.212 0.000 1.877 7 A HA 0.187 4.509 4.320 0.003 0.000 0.216 7 A C 2.483 179.890 177.584 -0.296 0.000 1.186 7 A CA 2.031 53.916 52.037 -0.254 0.000 0.620 7 A CB -1.054 17.789 19.000 -0.262 0.000 0.822 7 A HN 1.152 nan 8.150 nan 0.000 0.443 8 A N -0.025 122.547 122.820 -0.413 0.000 2.070 8 A HA -0.119 4.203 4.320 0.003 0.000 0.220 8 A C 2.039 179.491 177.584 -0.219 0.000 1.159 8 A CA 1.854 53.661 52.037 -0.384 0.000 0.656 8 A CB -0.473 18.220 19.000 -0.512 0.000 0.800 8 A HN 0.751 nan 8.150 nan 0.000 0.453 9 Q N -0.184 119.506 119.800 -0.182 0.000 2.331 9 Q HA 0.179 4.520 4.340 0.003 0.000 0.203 9 Q C 0.407 176.334 176.000 -0.120 0.000 0.944 9 Q CA 0.423 56.150 55.803 -0.128 0.000 0.892 9 Q CB -0.832 27.844 28.738 -0.104 0.000 0.983 9 Q HN 0.501 nan 8.270 nan 0.000 0.482 10 L N 3.506 124.644 121.223 -0.141 0.000 2.660 10 L HA 0.054 4.395 4.340 0.003 0.000 0.272 10 L C 0.413 177.214 176.870 -0.116 0.000 1.194 10 L CA 0.189 54.947 54.840 -0.136 0.000 0.945 10 L CB -0.207 41.755 42.059 -0.162 0.000 1.212 10 L HN 0.351 nan 8.230 nan 0.000 0.490 11 T N -0.031 114.463 114.554 -0.100 0.000 2.847 11 T HA 0.433 4.785 4.350 0.003 0.000 0.279 11 T C 1.262 175.915 174.700 -0.078 0.000 0.984 11 T CA -0.271 61.780 62.100 -0.082 0.000 0.988 11 T CB 1.648 70.475 68.868 -0.069 0.000 1.040 11 T HN 0.558 nan 8.240 nan 0.000 0.528 12 A N 0.783 123.567 122.820 -0.061 0.000 1.908 12 A HA -0.111 4.210 4.320 0.003 0.000 0.218 12 A C 2.006 179.559 177.584 -0.051 0.000 1.181 12 A CA 1.802 53.809 52.037 -0.051 0.000 0.627 12 A CB -1.044 17.934 19.000 -0.037 0.000 0.818 12 A HN 0.910 nan 8.150 nan 0.000 0.445 13 D N -0.339 120.029 120.400 -0.054 0.000 2.144 13 D HA -0.083 4.558 4.640 0.003 0.000 0.200 13 D C 2.065 178.318 176.300 -0.079 0.000 0.978 13 D CA 1.378 55.344 54.000 -0.057 0.000 0.833 13 D CB -0.442 40.325 40.800 -0.057 0.000 0.961 13 D HN 0.250 nan 8.370 nan 0.000 0.470 14 V N 1.000 120.857 119.914 -0.095 0.000 2.358 14 V HA -0.207 3.914 4.120 0.003 0.000 0.246 14 V C 2.322 178.332 176.094 -0.141 0.000 1.047 14 V CA 1.501 63.726 62.300 -0.126 0.000 1.035 14 V CB -0.311 31.433 31.823 -0.132 0.000 0.658 14 V HN 0.106 nan 8.190 nan 0.000 0.452 15 K N 0.071 120.398 120.400 -0.122 0.000 2.148 15 K HA -0.203 4.118 4.320 0.003 0.000 0.204 15 K C 2.172 178.726 176.600 -0.077 0.000 1.050 15 K CA 1.269 57.482 56.287 -0.123 0.000 0.942 15 K CB -0.140 32.300 32.500 -0.101 0.000 0.724 15 K HN 0.242 nan 8.250 nan 0.000 0.446 16 K N 1.524 121.897 120.400 -0.045 0.000 2.057 16 K HA -0.141 4.180 4.320 0.003 0.000 0.206 16 K C 1.295 177.924 176.600 0.047 0.000 1.050 16 K CA 1.822 58.112 56.287 0.005 0.000 0.935 16 K CB -0.159 32.346 32.500 0.009 0.000 0.715 16 K HN 0.012 nan 8.250 nan 0.000 0.439 17 D N 0.317 120.725 120.400 0.014 0.000 2.144 17 D HA -0.116 4.526 4.640 0.003 0.000 0.200 17 D C 1.959 178.350 176.300 0.152 0.000 0.978 17 D CA 1.039 55.100 54.000 0.100 0.000 0.833 17 D CB -0.056 40.651 40.800 -0.155 0.000 0.961 17 D HN 0.211 nan 8.370 nan 0.000 0.470 18 L N 0.592 121.773 121.223 -0.069 0.000 2.017 18 L HA -0.132 4.210 4.340 0.003 0.000 0.208 18 L C 2.665 179.542 176.870 0.011 0.000 1.073 18 L CA 1.122 55.821 54.840 -0.235 0.000 0.745 18 L CB -0.233 41.522 42.059 -0.507 0.000 0.894 18 L HN -0.045 nan 8.230 nan 0.000 0.432 19 R N -0.115 120.403 120.500 0.029 0.000 2.081 19 R HA -0.146 4.195 4.340 0.003 0.000 0.235 19 R C 1.870 178.272 176.300 0.169 0.000 1.131 19 R CA 1.506 57.677 56.100 0.119 0.000 0.960 19 R CB -0.565 29.776 30.300 0.069 0.000 0.856 19 R HN 0.377 nan 8.270 nan 0.000 0.436 20 D N 0.559 121.049 120.400 0.149 0.000 2.117 20 D HA -0.123 4.519 4.640 0.003 0.000 0.197 20 D C 2.077 178.397 176.300 0.033 0.000 0.987 20 D CA 1.942 56.032 54.000 0.150 0.000 0.829 20 D CB -0.203 40.742 40.800 0.243 0.000 0.961 20 D HN 0.229 nan 8.370 nan 0.000 0.460 21 S N -0.594 115.037 115.700 -0.116 0.000 2.406 21 S HA -0.126 4.345 4.470 0.003 0.000 0.228 21 S C 2.021 176.506 174.600 -0.191 0.000 1.020 21 S CA 0.215 57.980 58.200 -0.725 0.000 0.965 21 S CB -0.870 61.894 63.200 -0.726 0.000 0.798 21 S HN 0.501 nan 8.310 nan 0.000 0.488 22 W N 2.714 124.016 121.300 0.004 0.000 2.425 22 W HA 0.014 4.674 4.660 0.001 0.000 0.277 22 W C 1.631 178.151 176.519 0.001 0.000 1.231 22 W CA 0.946 58.340 57.345 0.081 0.000 1.248 22 W CB -0.107 29.459 29.460 0.177 0.000 1.117 22 W HN 0.332 nan 8.180 nan 0.000 0.568 23 K N -0.024 120.377 120.400 0.001 0.000 2.152 23 K HA -0.196 4.126 4.320 0.003 0.000 0.206 23 K C 1.714 178.214 176.600 -0.167 0.000 1.048 23 K CA 1.730 57.973 56.287 -0.075 0.000 0.933 23 K CB -0.250 32.267 32.500 0.029 0.000 0.721 23 K HN 0.095 nan 8.250 nan 0.000 0.447 24 V N 0.934 120.767 119.914 -0.134 0.000 2.326 24 V HA -0.146 3.975 4.120 0.003 0.000 0.238 24 V C 2.044 177.996 176.094 -0.236 0.000 1.038 24 V CA 0.926 63.170 62.300 -0.094 0.000 1.032 24 V CB -0.212 31.707 31.823 0.160 0.000 0.675 24 V HN 0.164 nan 8.190 nan 0.000 0.467 25 I N 1.714 122.101 120.570 -0.304 0.000 2.454 25 I HA -0.105 4.066 4.170 0.003 0.000 0.254 25 I C 2.361 178.046 176.117 -0.720 0.000 1.156 25 I CA 1.802 62.865 61.300 -0.396 0.000 1.433 25 I CB -1.792 36.006 38.000 -0.338 0.000 1.082 25 I HN 0.403 nan 8.210 nan 0.000 0.432 26 G N -0.059 107.998 108.800 -1.239 0.000 2.920 26 G HA2 -0.084 3.878 3.960 0.003 0.000 0.208 26 G HA3 -0.084 3.878 3.960 0.003 0.000 0.208 26 G C 1.579 175.988 174.900 -0.818 0.000 1.159 26 G CA 0.752 44.800 45.100 -1.754 0.000 0.784 26 G HN 0.518 nan 8.290 nan 0.000 0.535 27 S N -0.810 114.572 115.700 -0.531 0.000 2.522 27 S HA 0.026 4.498 4.470 0.003 0.000 0.227 27 S C 0.619 175.084 174.600 -0.224 0.000 0.986 27 S CA 0.590 58.611 58.200 -0.299 0.000 0.929 27 S CB 0.323 63.401 63.200 -0.204 0.000 0.769 27 S HN 0.140 nan 8.310 nan 0.000 0.529 28 D N 0.717 120.966 120.400 -0.251 0.000 2.468 28 D HA 0.346 4.988 4.640 0.003 0.000 0.272 28 D C 0.510 176.697 176.300 -0.189 0.000 1.221 28 D CA -0.392 53.505 54.000 -0.171 0.000 0.860 28 D CB 0.710 41.429 40.800 -0.134 0.000 1.190 28 D HN 0.091 nan 8.370 nan 0.000 0.509 29 K N 1.048 121.335 120.400 -0.187 0.000 2.097 29 K HA -0.138 4.183 4.320 0.003 0.000 0.206 29 K C 1.754 178.300 176.600 -0.089 0.000 1.049 29 K CA 0.830 57.014 56.287 -0.171 0.000 0.933 29 K CB 0.431 32.815 32.500 -0.194 0.000 0.717 29 K HN 0.193 nan 8.250 nan 0.000 0.442 30 K N 0.662 121.032 120.400 -0.050 0.000 2.001 30 K HA -0.114 4.208 4.320 0.003 0.000 0.208 30 K C 2.223 178.797 176.600 -0.044 0.000 1.048 30 K CA 1.575 57.847 56.287 -0.024 0.000 0.932 30 K CB -0.289 32.209 32.500 -0.005 0.000 0.715 30 K HN 0.183 nan 8.250 nan 0.000 0.437 31 G N 0.932 109.697 108.800 -0.059 0.000 2.433 31 G HA2 -0.238 3.723 3.960 0.003 0.000 0.216 31 G HA3 -0.238 3.723 3.960 0.003 0.000 0.216 31 G C 1.312 176.163 174.900 -0.082 0.000 1.186 31 G CA 0.798 45.860 45.100 -0.064 0.000 0.779 31 G HN 0.305 nan 8.290 nan 0.000 0.543 32 N N 1.073 119.706 118.700 -0.112 0.000 2.354 32 N HA -0.037 4.704 4.740 0.003 0.000 0.179 32 N C 2.295 177.730 175.510 -0.125 0.000 1.021 32 N CA 1.045 54.016 53.050 -0.132 0.000 0.887 32 N CB -0.456 37.923 38.487 -0.180 0.000 0.974 32 N HN 0.322 nan 8.380 nan 0.000 0.437 33 G N 0.766 109.501 108.800 -0.108 0.000 2.404 33 G HA2 -0.140 3.821 3.960 0.003 0.000 0.215 33 G HA3 -0.140 3.821 3.960 0.003 0.000 0.215 33 G C 1.666 176.512 174.900 -0.090 0.000 1.174 33 G CA 0.477 45.520 45.100 -0.096 0.000 0.780 33 G HN 0.163 nan 8.290 nan 0.000 0.537 34 V N 1.537 121.412 119.914 -0.065 0.000 2.427 34 V HA -0.088 4.034 4.120 0.003 0.000 0.248 34 V C 3.298 179.343 176.094 -0.082 0.000 1.051 34 V CA 1.857 64.126 62.300 -0.052 0.000 1.048 34 V CB -0.659 31.150 31.823 -0.023 0.000 0.666 34 V HN 0.466 nan 8.190 nan 0.000 0.456 35 A N 0.029 122.797 122.820 -0.087 0.000 1.902 35 A HA -0.197 4.125 4.320 0.003 0.000 0.217 35 A C 2.157 179.662 177.584 -0.131 0.000 1.181 35 A CA 2.074 54.054 52.037 -0.095 0.000 0.623 35 A CB -0.569 18.377 19.000 -0.090 0.000 0.818 35 A HN 0.443 nan 8.150 nan 0.000 0.443 36 L N 0.123 121.255 121.223 -0.150 0.000 1.994 36 L HA -0.102 4.240 4.340 0.003 0.000 0.208 36 L C 2.378 179.093 176.870 -0.257 0.000 1.071 36 L CA 2.156 56.885 54.840 -0.185 0.000 0.745 36 L CB -0.895 41.057 42.059 -0.179 0.000 0.892 36 L HN 0.154 nan 8.230 nan 0.000 0.431 37 V N -0.001 119.739 119.914 -0.290 0.000 2.358 37 V HA -0.267 3.854 4.120 0.003 0.000 0.246 37 V C 2.713 178.362 176.094 -0.742 0.000 1.047 37 V CA 2.065 64.048 62.300 -0.529 0.000 1.035 37 V CB -1.444 30.153 31.823 -0.377 0.000 0.658 37 V HN 0.748 nan 8.190 nan 0.000 0.452 38 T N -2.943 111.403 114.554 -0.347 0.000 2.867 38 T HA -0.188 4.163 4.350 0.003 0.000 0.268 38 T C 1.752 176.366 174.700 -0.142 0.000 1.057 38 T CA 1.903 63.910 62.100 -0.156 0.000 1.136 38 T CB -0.624 68.232 68.868 -0.020 0.000 0.874 38 T HN 0.439 nan 8.240 nan 0.000 0.466 39 T N 2.058 116.506 114.554 -0.177 0.000 2.857 39 T HA 0.105 4.456 4.350 0.003 0.000 0.266 39 T C 1.749 176.367 174.700 -0.135 0.000 1.048 39 T CA 0.991 63.020 62.100 -0.119 0.000 1.139 39 T CB -0.456 68.345 68.868 -0.111 0.000 0.874 39 T HN 0.265 nan 8.240 nan 0.000 0.455 40 L N 0.751 121.814 121.223 -0.267 0.000 2.012 40 L HA -0.029 4.313 4.340 0.003 0.000 0.210 40 L C 1.828 178.645 176.870 -0.088 0.000 1.073 40 L CA 1.869 56.566 54.840 -0.239 0.000 0.748 40 L CB -0.805 41.007 42.059 -0.412 0.000 0.891 40 L HN 0.129 nan 8.230 nan 0.000 0.431 41 F N 0.062 119.969 119.950 -0.071 0.000 2.186 41 F HA -0.025 4.502 4.527 0.001 0.000 0.299 41 F C 2.561 178.346 175.800 -0.026 0.000 1.090 41 F CA 0.730 58.699 58.000 -0.051 0.000 1.307 41 F CB -1.727 37.221 39.000 -0.086 0.000 1.019 41 F HN 0.210 nan 8.300 nan 0.000 0.489 42 A N -0.048 122.857 122.820 0.141 0.000 1.898 42 A HA -0.139 4.183 4.320 0.003 0.000 0.216 42 A C 1.838 179.455 177.584 0.055 0.000 1.181 42 A CA 1.965 54.048 52.037 0.077 0.000 0.620 42 A CB -0.666 18.357 19.000 0.037 0.000 0.819 42 A HN 0.253 nan 8.150 nan 0.000 0.442 43 D N -0.706 119.718 120.400 0.040 0.000 2.333 43 D HA 0.045 4.686 4.640 0.003 0.000 0.208 43 D C -0.332 175.998 176.300 0.050 0.000 0.984 43 D CA 0.588 54.608 54.000 0.032 0.000 0.873 43 D CB -0.127 40.680 40.800 0.010 0.000 0.935 43 D HN 0.459 nan 8.370 nan 0.000 0.521 44 N N 0.300 119.047 118.700 0.079 0.000 2.752 44 N HA 0.124 4.865 4.740 0.003 0.000 0.260 44 N C 0.341 175.936 175.510 0.143 0.000 1.562 44 N CA -0.079 53.033 53.050 0.103 0.000 0.788 44 N CB 1.229 39.783 38.487 0.112 0.000 1.192 44 N HN -0.224 nan 8.380 nan 0.000 0.503 45 Q N 0.552 120.415 119.800 0.104 0.000 2.297 45 Q HA -0.210 4.132 4.340 0.003 0.000 0.208 45 Q C 1.778 177.821 176.000 0.073 0.000 0.981 45 Q CA 1.069 56.925 55.803 0.088 0.000 0.876 45 Q CB 0.054 28.820 28.738 0.046 0.000 0.921 45 Q HN 0.583 nan 8.270 nan 0.000 0.446 46 E N 0.291 120.535 120.200 0.073 0.000 2.409 46 E HA -0.155 4.197 4.350 0.003 0.000 0.198 46 E C 1.278 177.905 176.600 0.045 0.000 1.024 46 E CA 1.626 58.048 56.400 0.038 0.000 0.861 46 E CB -0.286 29.440 29.700 0.043 0.000 0.788 46 E HN 0.475 nan 8.360 nan 0.000 0.521 47 T N -1.619 113.048 114.554 0.188 0.000 3.081 47 T HA 0.171 4.522 4.350 0.003 0.000 0.255 47 T C 2.091 177.042 174.700 0.418 0.000 1.113 47 T CA 0.056 62.385 62.100 0.381 0.000 1.082 47 T CB -0.421 68.793 68.868 0.576 0.000 0.939 47 T HN 0.105 nan 8.240 nan 0.000 0.506 48 I N 2.074 122.759 120.570 0.192 0.000 2.194 48 I HA -0.105 4.066 4.170 0.003 0.000 0.246 48 I C 2.985 179.119 176.117 0.029 0.000 1.093 48 I CA 1.522 62.813 61.300 -0.016 0.000 1.355 48 I CB -0.887 37.005 38.000 -0.180 0.000 1.046 48 I HN 0.449 nan 8.210 nan 0.000 0.413 49 G N 0.006 108.767 108.800 -0.066 0.000 2.475 49 G HA2 -0.279 3.683 3.960 0.003 0.000 0.220 49 G HA3 -0.279 3.683 3.960 0.003 0.000 0.220 49 G C 1.380 176.230 174.900 -0.083 0.000 1.125 49 G CA 0.682 45.709 45.100 -0.122 0.000 0.755 49 G HN 0.317 nan 8.290 nan 0.000 0.565 50 Y N -0.449 119.843 120.300 -0.013 0.000 2.421 50 Y HA 0.129 4.680 4.550 0.001 0.000 0.292 50 Y C 1.363 177.037 175.900 -0.376 0.000 1.136 50 Y CA 0.047 58.018 58.100 -0.215 0.000 1.255 50 Y CB -0.253 37.992 38.460 -0.358 0.000 0.991 50 Y HN 0.216 nan 8.280 nan 0.000 0.552 51 F N 0.409 120.423 119.950 0.108 0.000 2.819 51 F HA 0.192 4.721 4.527 0.003 0.000 0.294 51 F C 1.646 177.413 175.800 -0.054 0.000 1.166 51 F CA -0.636 57.372 58.000 0.013 0.000 1.374 51 F CB -0.326 38.678 39.000 0.006 0.000 0.956 51 F HN 0.007 nan 8.300 nan 0.000 0.509 52 K N 0.483 120.921 120.400 0.063 0.000 2.211 52 K HA -0.217 4.104 4.320 0.003 0.000 0.204 52 K C 2.050 178.664 176.600 0.024 0.000 1.047 52 K CA 1.236 57.535 56.287 0.021 0.000 0.935 52 K CB -0.283 32.216 32.500 -0.002 0.000 0.728 52 K HN 0.301 nan 8.250 nan 0.000 0.452 53 R N 1.414 121.934 120.500 0.034 0.000 2.152 53 R HA -0.023 4.318 4.340 0.003 0.000 0.232 53 R C 1.921 178.247 176.300 0.042 0.000 1.117 53 R CA 0.905 57.025 56.100 0.033 0.000 0.981 53 R CB -0.191 30.128 30.300 0.033 0.000 0.870 53 R HN 0.306 nan 8.270 nan 0.000 0.451 54 L N 0.026 121.283 121.223 0.058 0.000 2.552 54 L HA 0.128 4.469 4.340 0.003 0.000 0.227 54 L C 1.388 178.272 176.870 0.024 0.000 1.146 54 L CA 0.452 55.322 54.840 0.051 0.000 0.858 54 L CB -0.557 41.540 42.059 0.063 0.000 0.969 54 L HN 0.528 nan 8.230 nan 0.000 0.451 55 G N 0.672 109.477 108.800 0.008 0.000 2.512 55 G HA2 -0.317 3.644 3.960 0.003 0.000 0.254 55 G HA3 -0.317 3.644 3.960 0.003 0.000 0.254 55 G C -0.302 174.578 174.900 -0.033 0.000 1.199 55 G CA -0.008 45.088 45.100 -0.007 0.000 0.941 55 G HN 0.262 nan 8.290 nan 0.000 0.569 56 D N 1.571 121.953 120.400 -0.029 0.000 2.383 56 D HA 0.331 4.972 4.640 0.003 0.000 0.245 56 D C 1.999 178.270 176.300 -0.050 0.000 1.263 56 D CA 0.488 54.460 54.000 -0.045 0.000 0.936 56 D CB 0.655 41.437 40.800 -0.029 0.000 1.053 56 D HN 1.081 nan 8.370 nan 0.000 0.507 57 V N 2.013 121.864 119.914 -0.105 0.000 3.241 57 V HA -0.127 3.995 4.120 0.003 0.000 0.269 57 V C 1.884 177.961 176.094 -0.029 0.000 1.151 57 V CA 1.427 63.672 62.300 -0.092 0.000 1.158 57 V CB -0.904 30.721 31.823 -0.331 0.000 0.764 57 V HN 0.484 nan 8.190 nan 0.000 0.508 58 S N -0.351 115.323 115.700 -0.043 0.000 2.515 58 S HA -0.112 4.359 4.470 0.003 0.000 0.231 58 S C 1.780 176.383 174.600 0.005 0.000 0.987 58 S CA 0.727 58.919 58.200 -0.012 0.000 0.936 58 S CB -0.450 62.736 63.200 -0.023 0.000 0.766 58 S HN 0.654 nan 8.310 nan 0.000 0.528 59 Q N 1.141 120.943 119.800 0.004 0.000 2.435 59 Q HA 0.190 4.531 4.340 0.003 0.000 0.207 59 Q C 1.781 177.793 176.000 0.020 0.000 0.956 59 Q CA 0.670 56.479 55.803 0.010 0.000 0.917 59 Q CB -0.927 27.815 28.738 0.008 0.000 0.997 59 Q HN 0.705 nan 8.270 nan 0.000 0.497 60 G N 1.662 110.482 108.800 0.033 0.000 2.634 60 G HA2 -0.457 3.504 3.960 0.003 0.000 0.309 60 G HA3 -0.457 3.504 3.960 0.003 0.000 0.309 60 G C 0.843 175.763 174.900 0.034 0.000 1.265 60 G CA 0.778 45.902 45.100 0.039 0.000 0.998 60 G HN 0.364 nan 8.290 nan 0.000 0.551 61 M N 1.189 120.802 119.600 0.022 0.000 2.195 61 M HA 0.083 4.565 4.480 0.003 0.000 0.260 61 M C 2.755 179.068 176.300 0.021 0.000 1.066 61 M CA 2.920 58.231 55.300 0.019 0.000 1.089 61 M CB -0.845 31.760 32.600 0.008 0.000 1.377 61 M HN 1.278 nan 8.290 nan 0.000 0.411 62 A N -0.395 122.436 122.820 0.018 0.000 2.067 62 A HA -0.076 4.245 4.320 0.003 0.000 0.219 62 A C 1.277 178.874 177.584 0.021 0.000 1.158 62 A CA 0.890 52.937 52.037 0.017 0.000 0.661 62 A CB -0.905 18.102 19.000 0.012 0.000 0.801 62 A HN 0.588 nan 8.150 nan 0.000 0.452 63 N N 0.994 119.710 118.700 0.027 0.000 2.399 63 N HA 0.014 4.755 4.740 0.003 0.000 0.259 63 N C -0.316 175.220 175.510 0.043 0.000 1.160 63 N CA -0.002 53.067 53.050 0.032 0.000 0.946 63 N CB 0.458 38.966 38.487 0.036 0.000 1.156 63 N HN 0.167 nan 8.380 nan 0.000 0.489 64 D N 3.463 123.886 120.400 0.039 0.000 2.133 64 D HA -0.176 4.466 4.640 0.003 0.000 0.195 64 D C 1.286 177.623 176.300 0.063 0.000 0.997 64 D CA 1.508 55.535 54.000 0.044 0.000 0.840 64 D CB 0.313 41.135 40.800 0.037 0.000 0.947 64 D HN 0.601 nan 8.370 nan 0.000 0.452 65 K N -0.145 120.294 120.400 0.064 0.000 2.097 65 K HA -0.115 4.207 4.320 0.003 0.000 0.206 65 K C 2.035 178.710 176.600 0.125 0.000 1.049 65 K CA 0.396 56.735 56.287 0.086 0.000 0.933 65 K CB -0.171 32.371 32.500 0.070 0.000 0.717 65 K HN 0.060 nan 8.250 nan 0.000 0.442 66 L N 1.357 122.646 121.223 0.110 0.000 2.093 66 L HA -0.105 4.237 4.340 0.003 0.000 0.208 66 L C 2.278 179.240 176.870 0.153 0.000 1.085 66 L CA 1.555 56.481 54.840 0.144 0.000 0.755 66 L CB -0.341 41.786 42.059 0.113 0.000 0.904 66 L HN -0.001 nan 8.230 nan 0.000 0.435 67 R N -0.791 119.771 120.500 0.103 0.000 2.066 67 R HA -0.091 4.251 4.340 0.003 0.000 0.232 67 R C 2.187 178.542 176.300 0.091 0.000 1.131 67 R CA 1.317 57.465 56.100 0.079 0.000 0.955 67 R CB -0.737 29.596 30.300 0.055 0.000 0.851 67 R HN 0.535 nan 8.270 nan 0.000 0.432 68 G N -0.753 108.109 108.800 0.103 0.000 2.418 68 G HA2 -0.340 3.622 3.960 0.003 0.000 0.217 68 G HA3 -0.340 3.622 3.960 0.003 0.000 0.217 68 G C 1.234 176.209 174.900 0.125 0.000 1.158 68 G CA 1.299 46.460 45.100 0.101 0.000 0.771 68 G HN 0.510 nan 8.290 nan 0.000 0.545 69 H N 0.907 120.026 119.070 0.082 0.000 2.326 69 H HA 0.005 4.562 4.556 0.002 0.000 0.301 69 H C 2.699 178.076 175.328 0.082 0.000 1.081 69 H CA 2.024 58.132 56.048 0.101 0.000 1.334 69 H CB -0.087 29.754 29.762 0.132 0.000 1.385 69 H HN 0.273 nan 8.280 nan 0.000 0.504 70 S N -0.006 115.707 115.700 0.021 0.000 2.368 70 S HA -0.101 4.370 4.470 0.003 0.000 0.225 70 S C 2.279 176.845 174.600 -0.057 0.000 1.030 70 S CA 1.331 59.495 58.200 -0.061 0.000 0.999 70 S CB -0.212 62.999 63.200 0.018 0.000 0.844 70 S HN 0.401 nan 8.310 nan 0.000 0.459 71 I N 1.445 122.026 120.570 0.018 0.000 2.179 71 I HA -0.180 3.992 4.170 0.003 0.000 0.242 71 I C 2.462 178.681 176.117 0.171 0.000 1.088 71 I CA 1.163 62.518 61.300 0.091 0.000 1.357 71 I CB -0.744 37.336 38.000 0.133 0.000 1.051 71 I HN 0.265 nan 8.210 nan 0.000 0.409 72 T N 1.306 115.920 114.554 0.100 0.000 2.788 72 T HA -0.181 4.170 4.350 0.003 0.000 0.268 72 T C 1.946 176.659 174.700 0.022 0.000 1.044 72 T CA 1.148 63.316 62.100 0.113 0.000 1.139 72 T CB -0.332 68.563 68.868 0.046 0.000 0.867 72 T HN 0.331 nan 8.240 nan 0.000 0.454 73 L N 0.411 121.548 121.223 -0.143 0.000 2.083 73 L HA -0.088 4.254 4.340 0.003 0.000 0.209 73 L C 2.226 179.004 176.870 -0.153 0.000 1.083 73 L CA 1.314 56.029 54.840 -0.210 0.000 0.752 73 L CB -0.326 41.564 42.059 -0.281 0.000 0.899 73 L HN 0.186 nan 8.230 nan 0.000 0.433 74 M N -1.364 118.196 119.600 -0.067 0.000 2.296 74 M HA -0.189 4.293 4.480 0.003 0.000 0.265 74 M C 2.031 178.283 176.300 -0.080 0.000 1.064 74 M CA 1.542 56.835 55.300 -0.011 0.000 1.109 74 M CB -1.078 31.498 32.600 -0.039 0.000 1.396 74 M HN 0.309 nan 8.290 nan 0.000 0.430 75 Y N 0.086 120.378 120.300 -0.013 0.000 2.457 75 Y HA 0.049 4.601 4.550 0.003 0.000 0.292 75 Y C 2.472 178.274 175.900 -0.163 0.000 1.125 75 Y CA 0.979 59.071 58.100 -0.013 0.000 1.254 75 Y CB -0.576 37.894 38.460 0.017 0.000 1.012 75 Y HN 0.247 nan 8.280 nan 0.000 0.555 76 A N -0.138 122.525 122.820 -0.263 0.000 1.897 76 A HA -0.087 4.234 4.320 0.003 0.000 0.215 76 A C 2.110 179.104 177.584 -0.983 0.000 1.181 76 A CA 1.156 52.723 52.037 -0.783 0.000 0.620 76 A CB -0.837 17.369 19.000 -1.323 0.000 0.821 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 L N -0.980 119.832 121.223 -0.684 0.000 2.093 77 L HA -0.198 4.143 4.340 0.003 0.000 0.208 77 L C 2.811 179.243 176.870 -0.730 0.000 1.085 77 L CA 1.578 56.018 54.840 -0.666 0.000 0.755 77 L CB -0.479 41.270 42.059 -0.517 0.000 0.904 77 L HN 0.473 nan 8.230 nan 0.000 0.435 78 Q N 0.768 120.277 119.800 -0.486 0.000 2.096 78 Q HA -0.242 4.099 4.340 0.003 0.000 0.204 78 Q C 2.011 177.916 176.000 -0.157 0.000 0.982 78 Q CA 1.875 57.530 55.803 -0.247 0.000 0.850 78 Q CB -0.277 28.509 28.738 0.079 0.000 0.901 78 Q HN 0.325 nan 8.270 nan 0.000 0.422 79 N N -0.585 118.047 118.700 -0.113 0.000 2.043 79 N HA -0.161 4.580 4.740 0.003 0.000 0.193 79 N C 1.423 176.993 175.510 0.100 0.000 1.037 79 N CA 1.594 54.656 53.050 0.020 0.000 0.851 79 N CB -0.385 38.141 38.487 0.065 0.000 1.027 79 N HN 0.248 nan 8.380 nan 0.000 0.422 80 F N 1.468 121.360 119.950 -0.097 0.000 2.091 80 F HA -0.124 4.403 4.527 0.001 0.000 0.299 80 F C 2.401 178.079 175.800 -0.202 0.000 1.103 80 F CA 0.434 58.355 58.000 -0.133 0.000 1.228 80 F CB -1.013 37.883 39.000 -0.174 0.000 0.984 80 F HN 0.054 nan 8.300 nan 0.000 0.477 81 I N 0.175 120.673 120.570 -0.120 0.000 2.286 81 I HA -0.251 3.921 4.170 0.003 0.000 0.248 81 I C 1.857 177.919 176.117 -0.092 0.000 1.115 81 I CA 1.454 62.622 61.300 -0.221 0.000 1.392 81 I CB -1.260 36.461 38.000 -0.464 0.000 1.065 81 I HN 0.093 nan 8.210 nan 0.000 0.418 82 D N 0.430 120.807 120.400 -0.039 0.000 2.264 82 D HA -0.125 4.517 4.640 0.003 0.000 0.208 82 D C 1.874 178.185 176.300 0.020 0.000 0.966 82 D CA 0.752 54.760 54.000 0.014 0.000 0.864 82 D CB -0.029 40.799 40.800 0.048 0.000 0.933 82 D HN 0.368 nan 8.370 nan 0.000 0.499 83 Q N -0.146 119.669 119.800 0.025 0.000 2.280 83 Q HA 0.181 4.523 4.340 0.003 0.000 0.201 83 Q C 2.194 178.182 176.000 -0.020 0.000 0.890 83 Q CA -0.158 55.658 55.803 0.022 0.000 0.947 83 Q CB 0.342 29.114 28.738 0.057 0.000 1.081 83 Q HN 0.366 nan 8.270 nan 0.000 0.502 84 L N 0.677 121.871 121.223 -0.048 0.000 2.081 84 L HA -0.214 4.127 4.340 0.003 0.000 0.212 84 L C 1.073 177.901 176.870 -0.071 0.000 1.080 84 L CA 1.279 56.068 54.840 -0.084 0.000 0.754 84 L CB -0.210 41.786 42.059 -0.104 0.000 0.893 84 L HN 0.124 nan 8.230 nan 0.000 0.433 85 D N -0.667 119.707 120.400 -0.044 0.000 2.349 85 D HA -0.020 4.621 4.640 0.003 0.000 0.224 85 D C 0.509 176.793 176.300 -0.027 0.000 1.029 85 D CA 0.492 54.470 54.000 -0.037 0.000 0.879 85 D CB -0.030 40.758 40.800 -0.021 0.000 0.906 85 D HN 0.159 nan 8.370 nan 0.000 0.528 86 N N 0.491 119.177 118.700 -0.023 0.000 2.716 86 N HA 0.140 4.882 4.740 0.003 0.000 0.253 86 N C -2.224 173.282 175.510 -0.007 0.000 1.170 86 N CA -1.713 51.335 53.050 -0.003 0.000 0.807 86 N CB 1.919 40.414 38.487 0.014 0.000 1.183 86 N HN -0.281 nan 8.380 nan 0.000 0.524 87 P HA -0.118 nan 4.420 nan 0.000 0.217 87 P C 0.657 177.995 177.300 0.064 0.000 1.148 87 P CA 1.117 64.175 63.100 -0.070 0.000 0.834 87 P CB 0.496 32.047 31.700 -0.248 0.000 0.783 88 D N -0.852 119.634 120.400 0.143 0.000 2.117 88 D HA -0.139 4.502 4.640 0.003 0.000 0.197 88 D C 1.424 177.769 176.300 0.075 0.000 0.987 88 D CA 1.155 55.242 54.000 0.146 0.000 0.829 88 D CB -0.495 40.367 40.800 0.103 0.000 0.961 88 D HN 0.204 nan 8.370 nan 0.000 0.460 89 D N 0.226 120.657 120.400 0.051 0.000 2.162 89 D HA -0.075 4.567 4.640 0.003 0.000 0.203 89 D C 2.198 178.525 176.300 0.045 0.000 0.967 89 D CA 0.093 54.120 54.000 0.044 0.000 0.840 89 D CB -0.202 40.623 40.800 0.041 0.000 0.972 89 D HN 0.119 nan 8.370 nan 0.000 0.482 90 L N 0.817 122.051 121.223 0.019 0.000 2.046 90 L HA -0.137 4.205 4.340 0.003 0.000 0.208 90 L C 2.193 179.046 176.870 -0.028 0.000 1.077 90 L CA 1.319 56.150 54.840 -0.014 0.000 0.747 90 L CB -0.461 41.545 42.059 -0.088 0.000 0.896 90 L HN -0.152 nan 8.230 nan 0.000 0.432 91 V N -0.209 119.700 119.914 -0.008 0.000 2.343 91 V HA -0.362 3.760 4.120 0.003 0.000 0.247 91 V C 2.868 178.971 176.094 0.016 0.000 1.051 91 V CA 1.792 64.093 62.300 0.003 0.000 1.036 91 V CB -0.990 30.879 31.823 0.077 0.000 0.654 91 V HN 0.871 nan 8.190 nan 0.000 0.451 92 C N 0.440 119.759 119.300 0.031 0.000 2.432 92 C HA -0.014 4.448 4.460 0.003 0.000 0.280 92 C C 2.588 177.600 174.990 0.037 0.000 1.353 92 C CA 0.668 59.701 59.018 0.024 0.000 1.766 92 C CB -1.506 26.245 27.740 0.018 0.000 1.924 92 C HN 0.494 nan 8.230 nan 0.000 0.509 93 V N -0.123 119.844 119.914 0.088 0.000 2.535 93 V HA 0.027 4.149 4.120 0.003 0.000 0.246 93 V C 2.420 178.696 176.094 0.304 0.000 1.045 93 V CA 1.731 64.136 62.300 0.174 0.000 1.058 93 V CB -1.304 30.705 31.823 0.311 0.000 0.689 93 V HN 0.385 nan 8.190 nan 0.000 0.461 94 V N 1.043 121.071 119.914 0.190 0.000 2.343 94 V HA -0.217 3.904 4.120 0.003 0.000 0.247 94 V C 2.804 178.961 176.094 0.106 0.000 1.051 94 V CA 2.533 64.896 62.300 0.105 0.000 1.036 94 V CB -0.706 30.993 31.823 -0.207 0.000 0.654 94 V HN 0.624 nan 8.190 nan 0.000 0.451 95 E N -0.339 119.884 120.200 0.039 0.000 2.150 95 E HA -0.214 4.137 4.350 0.003 0.000 0.193 95 E C 2.282 178.893 176.600 0.018 0.000 0.985 95 E CA 0.747 57.156 56.400 0.015 0.000 0.814 95 E CB -0.136 29.562 29.700 -0.004 0.000 0.752 95 E HN 0.363 nan 8.360 nan 0.000 0.466 96 K N 0.910 121.301 120.400 -0.015 0.000 2.002 96 K HA -0.147 4.175 4.320 0.003 0.000 0.209 96 K C 1.786 178.316 176.600 -0.118 0.000 1.048 96 K CA 1.314 57.522 56.287 -0.132 0.000 0.930 96 K CB -0.240 32.088 32.500 -0.288 0.000 0.714 96 K HN 0.074 nan 8.250 nan 0.000 0.438 97 F N 1.045 121.095 119.950 0.168 0.000 2.325 97 F HA 0.002 4.531 4.527 0.004 0.000 0.299 97 F C 2.420 178.378 175.800 0.264 0.000 1.090 97 F CA 0.842 58.987 58.000 0.242 0.000 1.392 97 F CB -0.663 38.536 39.000 0.331 0.000 1.053 97 F HN 0.119 nan 8.300 nan 0.000 0.521 98 A N -0.129 122.847 122.820 0.260 0.000 1.902 98 A HA -0.121 4.201 4.320 0.003 0.000 0.217 98 A C 2.384 180.053 177.584 0.142 0.000 1.181 98 A CA 1.809 53.916 52.037 0.117 0.000 0.623 98 A CB -1.179 17.817 19.000 -0.006 0.000 0.818 98 A HN 0.156 nan 8.150 nan 0.000 0.443 99 V N 0.839 120.811 119.914 0.097 0.000 2.392 99 V HA -0.323 3.799 4.120 0.003 0.000 0.249 99 V C 2.118 178.254 176.094 0.071 0.000 1.059 99 V CA 2.313 64.647 62.300 0.057 0.000 1.051 99 V CB -1.234 30.598 31.823 0.015 0.000 0.658 99 V HN 0.663 nan 8.190 nan 0.000 0.455 100 N N -0.754 118.012 118.700 0.110 0.000 2.205 100 N HA -0.191 4.550 4.740 0.003 0.000 0.186 100 N C 1.709 177.174 175.510 -0.075 0.000 1.015 100 N CA 1.449 54.522 53.050 0.039 0.000 0.862 100 N CB -0.163 38.387 38.487 0.105 0.000 0.986 100 N HN 0.631 nan 8.380 nan 0.000 0.429 101 H N -0.323 118.809 119.070 0.103 0.000 2.486 101 H HA 0.213 4.771 4.556 0.002 0.000 0.287 101 H C 1.795 177.132 175.328 0.014 0.000 1.010 101 H CA 0.367 56.461 56.048 0.076 0.000 1.324 101 H CB 0.212 30.067 29.762 0.155 0.000 1.446 101 H HN 0.121 nan 8.280 nan 0.000 0.537 102 I N 0.670 121.307 120.570 0.112 0.000 2.286 102 I HA -0.255 3.917 4.170 0.003 0.000 0.248 102 I C 2.301 178.430 176.117 0.020 0.000 1.115 102 I CA 1.744 63.074 61.300 0.050 0.000 1.392 102 I CB -0.295 37.725 38.000 0.033 0.000 1.065 102 I HN 0.431 nan 8.210 nan 0.000 0.418 103 T N -1.550 113.010 114.554 0.010 0.000 2.881 103 T HA -0.163 4.188 4.350 0.003 0.000 0.270 103 T C 1.810 176.498 174.700 -0.021 0.000 1.068 103 T CA 0.927 63.023 62.100 -0.006 0.000 1.131 103 T CB -0.270 68.591 68.868 -0.010 0.000 0.871 103 T HN 0.154 nan 8.240 nan 0.000 0.479 104 R N 1.032 121.504 120.500 -0.046 0.000 2.334 104 R HA 0.341 4.683 4.340 0.003 0.000 0.220 104 R C 0.328 176.575 176.300 -0.089 0.000 0.917 104 R CA -0.063 55.987 56.100 -0.084 0.000 1.073 104 R CB -0.253 29.943 30.300 -0.172 0.000 1.056 104 R HN 0.441 nan 8.270 nan 0.000 0.506 105 K N 0.324 120.702 120.400 -0.037 0.000 3.117 105 K HA -0.150 4.171 4.320 0.003 0.000 0.269 105 K C -0.700 175.869 176.600 -0.053 0.000 1.098 105 K CA 0.419 56.698 56.287 -0.014 0.000 0.785 105 K CB -1.152 31.368 32.500 0.034 0.000 1.242 105 K HN 0.106 nan 8.250 nan 0.000 0.491 106 I N 1.960 122.496 120.570 -0.057 0.000 2.312 106 I HA 0.051 4.223 4.170 0.003 0.000 0.291 106 I C 1.428 177.578 176.117 0.055 0.000 1.031 106 I CA -0.054 61.223 61.300 -0.038 0.000 1.293 106 I CB 0.813 38.853 38.000 0.067 0.000 1.403 106 I HN 0.204 nan 8.210 nan 0.000 0.484 107 S N 5.019 120.756 115.700 0.062 0.000 2.624 107 S HA 0.458 4.930 4.470 0.003 0.000 0.263 107 S C 1.325 175.981 174.600 0.093 0.000 1.287 107 S CA -0.055 58.186 58.200 0.067 0.000 0.990 107 S CB 1.493 64.735 63.200 0.069 0.000 0.950 107 S HN 0.678 nan 8.310 nan 0.000 0.561 108 A N 1.409 124.265 122.820 0.060 0.000 1.902 108 A HA 0.128 4.449 4.320 0.003 0.000 0.217 108 A C 2.398 180.053 177.584 0.118 0.000 1.181 108 A CA 1.856 53.930 52.037 0.063 0.000 0.623 108 A CB -1.721 17.290 19.000 0.019 0.000 0.818 108 A HN 1.346 nan 8.150 nan 0.000 0.443 109 A N -0.330 122.547 122.820 0.095 0.000 1.902 109 A HA -0.172 4.150 4.320 0.003 0.000 0.217 109 A C 1.961 179.616 177.584 0.119 0.000 1.181 109 A CA 1.591 53.686 52.037 0.096 0.000 0.623 109 A CB -0.484 18.561 19.000 0.076 0.000 0.818 109 A HN 0.613 nan 8.150 nan 0.000 0.443 110 E N -1.536 118.744 120.200 0.133 0.000 2.106 110 E HA -0.147 4.205 4.350 0.003 0.000 0.192 110 E C 1.744 178.433 176.600 0.148 0.000 0.984 110 E CA 0.974 57.459 56.400 0.141 0.000 0.806 110 E CB -0.240 29.544 29.700 0.140 0.000 0.750 110 E HN 0.708 nan 8.360 nan 0.000 0.458 111 F N 1.294 121.260 119.950 0.026 0.000 2.216 111 F HA -0.061 4.468 4.527 0.004 0.000 0.300 111 F C 2.168 177.979 175.800 0.018 0.000 1.085 111 F CA 1.497 59.499 58.000 0.003 0.000 1.326 111 F CB -0.189 38.785 39.000 -0.044 0.000 1.027 111 F HN -0.048 nan 8.300 nan 0.000 0.497 112 G N -0.179 108.738 108.800 0.194 0.000 2.559 112 G HA2 -0.223 3.739 3.960 0.003 0.000 0.216 112 G HA3 -0.223 3.739 3.960 0.003 0.000 0.216 112 G C 1.595 176.515 174.900 0.034 0.000 1.126 112 G CA 0.326 45.496 45.100 0.116 0.000 0.778 112 G HN 0.323 nan 8.290 nan 0.000 0.543 113 K N -0.483 119.926 120.400 0.016 0.000 2.362 113 K HA 0.033 4.355 4.320 0.003 0.000 0.200 113 K C 1.942 178.515 176.600 -0.045 0.000 1.046 113 K CA 0.199 56.490 56.287 0.008 0.000 0.952 113 K CB -0.035 32.491 32.500 0.044 0.000 0.753 113 K HN 0.325 nan 8.250 nan 0.000 0.466 114 I N 1.774 122.273 120.570 -0.119 0.000 2.830 114 I HA -0.178 3.993 4.170 0.003 0.000 0.263 114 I C 1.292 177.355 176.117 -0.091 0.000 1.230 114 I CA 0.932 62.138 61.300 -0.158 0.000 1.480 114 I CB -0.194 37.625 38.000 -0.301 0.000 1.095 114 I HN 0.130 nan 8.210 nan 0.000 0.455 115 N N 0.830 119.509 118.700 -0.034 0.000 2.166 115 N HA -0.123 4.619 4.740 0.003 0.000 0.186 115 N C 1.895 177.400 175.510 -0.008 0.000 1.019 115 N CA 1.424 54.478 53.050 0.006 0.000 0.856 115 N CB -0.653 37.860 38.487 0.043 0.000 0.993 115 N HN 0.521 nan 8.380 nan 0.000 0.426 116 G N 1.946 110.738 108.800 -0.015 0.000 2.433 116 G HA2 -0.168 3.793 3.960 0.003 0.000 0.216 116 G HA3 -0.168 3.793 3.960 0.003 0.000 0.216 116 G C -0.742 174.134 174.900 -0.041 0.000 1.186 116 G CA 0.560 45.651 45.100 -0.016 0.000 0.779 116 G HN 0.338 nan 8.290 nan 0.000 0.543 117 P HA -0.033 nan 4.420 nan 0.000 0.215 117 P C 1.930 179.159 177.300 -0.118 0.000 1.153 117 P CA 0.723 63.763 63.100 -0.099 0.000 0.853 117 P CB -0.041 31.577 31.700 -0.135 0.000 0.788 118 I N -0.456 120.037 120.570 -0.129 0.000 2.226 118 I HA -0.265 3.907 4.170 0.003 0.000 0.245 118 I C 2.461 178.494 176.117 -0.140 0.000 1.100 118 I CA 1.502 62.689 61.300 -0.189 0.000 1.374 118 I CB -0.445 37.439 38.000 -0.194 0.000 1.057 118 I HN -0.051 nan 8.210 nan 0.000 0.413 119 K N 1.427 121.792 120.400 -0.058 0.000 2.063 119 K HA -0.211 4.111 4.320 0.003 0.000 0.208 119 K C 2.097 178.688 176.600 -0.015 0.000 1.048 119 K CA 1.502 57.784 56.287 -0.007 0.000 0.928 119 K CB 0.064 32.577 32.500 0.022 0.000 0.713 119 K HN 0.218 nan 8.250 nan 0.000 0.442 120 K N 0.042 120.420 120.400 -0.036 0.000 2.057 120 K HA -0.073 4.248 4.320 0.003 0.000 0.206 120 K C 2.019 178.590 176.600 -0.047 0.000 1.050 120 K CA 1.274 57.540 56.287 -0.034 0.000 0.935 120 K CB 0.016 32.491 32.500 -0.041 0.000 0.715 120 K HN -0.014 nan 8.250 nan 0.000 0.439 121 V N 2.027 121.892 119.914 -0.082 0.000 2.343 121 V HA -0.227 3.894 4.120 0.003 0.000 0.247 121 V C 2.234 178.288 176.094 -0.065 0.000 1.051 121 V CA 1.513 63.756 62.300 -0.096 0.000 1.036 121 V CB -0.407 31.326 31.823 -0.151 0.000 0.654 121 V HN 0.265 nan 8.190 nan 0.000 0.451 122 L N 0.100 121.283 121.223 -0.065 0.000 2.046 122 L HA -0.169 4.172 4.340 0.003 0.000 0.208 122 L C 2.730 179.669 176.870 0.116 0.000 1.077 122 L CA 1.635 56.496 54.840 0.035 0.000 0.747 122 L CB -0.768 41.310 42.059 0.031 0.000 0.896 122 L HN 0.361 nan 8.230 nan 0.000 0.432 123 A N 0.018 122.871 122.820 0.054 0.000 1.933 123 A HA -0.229 4.093 4.320 0.003 0.000 0.218 123 A C 2.487 180.070 177.584 -0.003 0.000 1.175 123 A CA 1.922 53.979 52.037 0.034 0.000 0.628 123 A CB -0.723 18.289 19.000 0.021 0.000 0.814 123 A HN 0.544 nan 8.150 nan 0.000 0.444 124 S N -0.891 114.802 115.700 -0.011 0.000 2.442 124 S HA -0.070 4.401 4.470 0.003 0.000 0.236 124 S C 1.302 175.878 174.600 -0.040 0.000 1.007 124 S CA 1.291 59.473 58.200 -0.030 0.000 0.965 124 S CB -0.085 63.093 63.200 -0.037 0.000 0.773 124 S HN 0.408 nan 8.310 nan 0.000 0.504 125 K N 1.285 121.674 120.400 -0.018 0.000 2.399 125 K HA 0.291 4.613 4.320 0.003 0.000 0.204 125 K C -0.192 176.248 176.600 -0.266 0.000 1.023 125 K CA -0.009 56.241 56.287 -0.062 0.000 1.127 125 K CB -0.574 31.988 32.500 0.104 0.000 0.856 125 K HN 0.615 nan 8.250 nan 0.000 0.514 126 N N 0.218 118.801 118.700 -0.194 0.000 2.776 126 N HA -0.185 4.557 4.740 0.003 0.000 0.250 126 N C -1.119 174.168 175.510 -0.372 0.000 1.112 126 N CA 0.097 52.995 53.050 -0.254 0.000 0.733 126 N CB -1.305 37.013 38.487 -0.282 0.000 1.097 126 N HN 0.052 nan 8.380 nan 0.000 0.558 127 F N 1.311 121.194 119.950 -0.111 0.000 2.371 127 F HA 0.485 5.013 4.527 0.001 0.000 0.363 127 F C 1.567 177.410 175.800 0.073 0.000 1.122 127 F CA -0.250 57.651 58.000 -0.166 0.000 1.129 127 F CB 0.991 39.796 39.000 -0.325 0.000 1.173 127 F HN 0.025 nan 8.300 nan 0.000 0.489 128 G N 2.029 111.044 108.800 0.359 0.000 2.489 128 G HA2 0.027 3.988 3.960 0.003 0.000 0.271 128 G HA3 0.027 3.988 3.960 0.003 0.000 0.271 128 G C 0.637 175.714 174.900 0.295 0.000 1.427 128 G CA -0.386 44.880 45.100 0.276 0.000 1.057 128 G HN 0.509 nan 8.290 nan 0.000 0.532 129 D N -0.662 119.845 120.400 0.177 0.000 2.158 129 D HA -0.138 4.504 4.640 0.003 0.000 0.197 129 D C 2.088 178.457 176.300 0.114 0.000 0.995 129 D CA 1.125 55.203 54.000 0.130 0.000 0.846 129 D CB -0.036 40.811 40.800 0.080 0.000 0.941 129 D HN 0.514 nan 8.370 nan 0.000 0.456 130 K N -0.236 120.209 120.400 0.075 0.000 2.063 130 K HA -0.198 4.123 4.320 0.003 0.000 0.208 130 K C 2.030 178.567 176.600 -0.105 0.000 1.048 130 K CA 1.142 57.387 56.287 -0.070 0.000 0.928 130 K CB -0.170 32.210 32.500 -0.200 0.000 0.713 130 K HN 0.178 nan 8.250 nan 0.000 0.442 131 Y N 0.174 120.574 120.300 0.165 0.000 2.263 131 Y HA -0.062 4.489 4.550 0.001 0.000 0.292 131 Y C 2.392 178.460 175.900 0.279 0.000 1.130 131 Y CA 1.066 59.300 58.100 0.223 0.000 1.179 131 Y CB -0.379 38.245 38.460 0.273 0.000 0.998 131 Y HN 0.187 nan 8.280 nan 0.000 0.532 132 A N 0.495 123.517 122.820 0.336 0.000 1.933 132 A HA -0.195 4.127 4.320 0.003 0.000 0.218 132 A C 2.019 179.730 177.584 0.212 0.000 1.175 132 A CA 1.838 54.029 52.037 0.256 0.000 0.628 132 A CB -0.615 18.483 19.000 0.163 0.000 0.814 132 A HN 0.419 nan 8.150 nan 0.000 0.444 133 N N 0.599 119.380 118.700 0.135 0.000 2.166 133 N HA -0.099 4.643 4.740 0.003 0.000 0.186 133 N C 1.876 177.419 175.510 0.055 0.000 1.019 133 N CA 1.520 54.615 53.050 0.075 0.000 0.856 133 N CB -0.587 37.917 38.487 0.028 0.000 0.993 133 N HN 0.474 nan 8.380 nan 0.000 0.426 134 A N 0.151 122.995 122.820 0.040 0.000 1.902 134 A HA -0.115 4.206 4.320 0.003 0.000 0.217 134 A C 2.042 179.575 177.584 -0.084 0.000 1.181 134 A CA 1.034 53.034 52.037 -0.061 0.000 0.623 134 A CB -1.060 17.868 19.000 -0.120 0.000 0.818 134 A HN 0.373 nan 8.150 nan 0.000 0.443 135 W N -0.334 120.976 121.300 0.017 0.000 2.402 135 W HA 0.044 4.707 4.660 0.004 0.000 0.286 135 W C 2.674 179.201 176.519 0.013 0.000 1.221 135 W CA 1.258 58.614 57.345 0.018 0.000 1.257 135 W CB -0.084 29.397 29.460 0.035 0.000 1.120 135 W HN 0.384 nan 8.180 nan 0.000 0.551 136 A N 0.298 123.244 122.820 0.209 0.000 1.969 136 A HA -0.180 4.142 4.320 0.003 0.000 0.218 136 A C 1.891 179.514 177.584 0.064 0.000 1.169 136 A CA 1.482 53.598 52.037 0.131 0.000 0.635 136 A CB -0.480 18.579 19.000 0.098 0.000 0.810 136 A HN 0.293 nan 8.150 nan 0.000 0.445 137 K N -0.920 119.487 120.400 0.012 0.000 2.097 137 K HA -0.050 4.272 4.320 0.003 0.000 0.205 137 K C 1.847 178.400 176.600 -0.077 0.000 1.050 137 K CA 1.168 57.429 56.287 -0.044 0.000 0.938 137 K CB -0.296 32.157 32.500 -0.079 0.000 0.718 137 K HN 0.398 nan 8.250 nan 0.000 0.442 138 L N 1.050 122.214 121.223 -0.099 0.000 2.072 138 L HA -0.106 4.236 4.340 0.003 0.000 0.205 138 L C 2.004 178.842 176.870 -0.052 0.000 1.079 138 L CA 1.365 56.118 54.840 -0.145 0.000 0.752 138 L CB -0.259 41.654 42.059 -0.243 0.000 0.906 138 L HN -0.142 nan 8.230 nan 0.000 0.436 139 V N 0.231 120.197 119.914 0.086 0.000 2.490 139 V HA -0.282 3.840 4.120 0.003 0.000 0.250 139 V C 2.770 178.920 176.094 0.093 0.000 1.061 139 V CA 1.507 63.920 62.300 0.188 0.000 1.064 139 V CB -1.302 30.670 31.823 0.248 0.000 0.670 139 V HN 0.600 nan 8.190 nan 0.000 0.461 140 A N -0.357 122.480 122.820 0.030 0.000 2.019 140 A HA -0.122 4.199 4.320 0.003 0.000 0.219 140 A C 2.340 179.881 177.584 -0.073 0.000 1.164 140 A CA 1.736 53.767 52.037 -0.010 0.000 0.644 140 A CB -0.476 18.515 19.000 -0.015 0.000 0.805 140 A HN 0.373 nan 8.150 nan 0.000 0.449 141 V N -0.470 119.373 119.914 -0.118 0.000 2.358 141 V HA -0.204 3.917 4.120 0.003 0.000 0.246 141 V C 2.523 178.495 176.094 -0.203 0.000 1.047 141 V CA 1.942 64.139 62.300 -0.171 0.000 1.035 141 V CB -0.691 30.988 31.823 -0.239 0.000 0.658 141 V HN 0.386 nan 8.190 nan 0.000 0.452 142 V N -0.452 119.317 119.914 -0.242 0.000 2.427 142 V HA -0.277 3.845 4.120 0.003 0.000 0.248 142 V C 2.407 178.284 176.094 -0.362 0.000 1.051 142 V CA 1.756 63.845 62.300 -0.351 0.000 1.048 142 V CB -0.772 30.748 31.823 -0.504 0.000 0.666 142 V HN 0.560 nan 8.190 nan 0.000 0.456 143 Q N 0.049 119.703 119.800 -0.244 0.000 2.226 143 Q HA -0.138 4.203 4.340 0.003 0.000 0.204 143 Q C 2.322 178.253 176.000 -0.115 0.000 0.975 143 Q CA 1.552 57.261 55.803 -0.156 0.000 0.866 143 Q CB -0.373 28.347 28.738 -0.029 0.000 0.915 143 Q HN 0.682 nan 8.270 nan 0.000 0.440 144 A N 0.513 123.268 122.820 -0.107 0.000 2.121 144 A HA 0.030 4.352 4.320 0.003 0.000 0.218 144 A C 1.978 179.515 177.584 -0.078 0.000 1.154 144 A CA 1.288 53.279 52.037 -0.077 0.000 0.679 144 A CB -0.218 18.739 19.000 -0.072 0.000 0.795 144 A HN 0.346 nan 8.150 nan 0.000 0.458 145 A N -1.173 121.580 122.820 -0.112 0.000 2.308 145 A HA 0.569 4.890 4.320 0.003 0.000 0.217 145 A C 0.769 178.300 177.584 -0.089 0.000 1.216 145 A CA -0.114 51.867 52.037 -0.093 0.000 0.864 145 A CB -0.067 18.870 19.000 -0.104 0.000 0.902 145 A HN 0.394 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.161 121.223 -0.104 0.000 2.949 146 L HA 0.000 4.341 4.340 0.003 0.000 0.249 146 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 146 L CB 0.000 41.991 42.059 -0.114 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502