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_A 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 0.043 0.000 1.107 2 S CB 0.000 63.251 63.200 0.085 0.000 0.593 3 V N 1.370 121.292 119.914 0.014 0.000 2.568 3 V HA -0.147 3.973 4.120 0.000 0.000 0.253 3 V C 1.922 177.963 176.094 -0.088 0.000 1.072 3 V CA 1.998 64.258 62.300 -0.067 0.000 1.084 3 V CB -1.240 30.521 31.823 -0.103 0.000 0.676 3 V HN 0.870 nan 8.190 nan 0.000 0.469 4 Y N 0.627 120.895 120.300 -0.053 0.000 2.242 4 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 4 Y C 2.488 178.359 175.900 -0.048 0.000 1.137 4 Y CA 1.820 59.892 58.100 -0.048 0.000 1.181 4 Y CB -0.145 38.293 38.460 -0.037 0.000 0.989 4 Y HN 0.313 nan 8.280 nan 0.000 0.527 5 D N -0.715 119.772 120.400 0.145 0.000 2.103 5 D HA -0.134 4.506 4.640 0.000 0.000 0.199 5 D C 2.297 178.603 176.300 0.010 0.000 0.978 5 D CA 1.333 55.373 54.000 0.066 0.000 0.829 5 D CB -0.564 40.258 40.800 0.036 0.000 0.981 5 D HN 0.317 nan 8.370 nan 0.000 0.464 6 A N 1.352 124.161 122.820 -0.018 0.000 1.917 6 A HA -0.151 4.169 4.320 0.000 0.000 0.219 6 A C 2.335 179.871 177.584 -0.080 0.000 1.182 6 A CA 2.571 54.576 52.037 -0.053 0.000 0.633 6 A CB -0.814 18.142 19.000 -0.073 0.000 0.819 6 A HN 0.247 nan 8.150 nan 0.000 0.448 7 A N -0.310 122.446 122.820 -0.107 0.000 1.940 7 A HA 0.144 4.464 4.320 0.000 0.000 0.219 7 A C 2.429 179.960 177.584 -0.089 0.000 1.176 7 A CA 2.041 53.994 52.037 -0.140 0.000 0.631 7 A CB -0.917 17.955 19.000 -0.214 0.000 0.814 7 A HN 1.160 nan 8.150 nan 0.000 0.446 8 A N -1.220 121.577 122.820 -0.039 0.000 2.067 8 A HA -0.126 4.194 4.320 0.000 0.000 0.219 8 A C 1.948 179.514 177.584 -0.030 0.000 1.158 8 A CA 1.519 53.548 52.037 -0.014 0.000 0.661 8 A CB -0.396 18.619 19.000 0.025 0.000 0.801 8 A HN 0.599 nan 8.150 nan 0.000 0.452 9 Q N -0.698 119.076 119.800 -0.042 0.000 2.515 9 Q HA 0.159 4.499 4.340 0.000 0.000 0.212 9 Q C -0.266 175.699 176.000 -0.059 0.000 0.970 9 Q CA 0.149 55.925 55.803 -0.045 0.000 0.941 9 Q CB -0.250 28.461 28.738 -0.044 0.000 0.998 9 Q HN 0.629 nan 8.270 nan 0.000 0.518 10 L N 2.245 123.424 121.223 -0.073 0.000 2.356 10 L HA 0.170 4.510 4.340 0.000 0.000 0.282 10 L C 0.495 177.324 176.870 -0.069 0.000 1.132 10 L CA -0.659 54.128 54.840 -0.088 0.000 0.923 10 L CB -0.162 41.826 42.059 -0.118 0.000 1.278 10 L HN 0.135 nan 8.230 nan 0.000 0.436 11 T N -1.276 113.243 114.554 -0.058 0.000 2.766 11 T HA 0.264 4.614 4.350 0.000 0.000 0.295 11 T C 1.490 176.163 174.700 -0.045 0.000 1.024 11 T CA -0.084 61.989 62.100 -0.044 0.000 1.018 11 T CB 1.522 70.367 68.868 -0.037 0.000 1.002 11 T HN 0.478 nan 8.240 nan 0.000 0.532 12 A N 0.800 123.601 122.820 -0.032 0.000 1.948 12 A HA -0.151 4.170 4.320 0.000 0.000 0.220 12 A C 2.069 179.637 177.584 -0.026 0.000 1.177 12 A CA 1.905 53.926 52.037 -0.026 0.000 0.636 12 A CB -0.996 17.995 19.000 -0.015 0.000 0.815 12 A HN 0.932 nan 8.150 nan 0.000 0.449 13 D N -0.314 120.068 120.400 -0.030 0.000 2.117 13 D HA -0.083 4.557 4.640 0.000 0.000 0.198 13 D C 2.108 178.379 176.300 -0.048 0.000 0.982 13 D CA 1.511 55.492 54.000 -0.032 0.000 0.828 13 D CB -0.413 40.365 40.800 -0.036 0.000 0.967 13 D HN 0.272 nan 8.370 nan 0.000 0.464 14 V N 1.613 121.488 119.914 -0.064 0.000 2.343 14 V HA -0.234 3.886 4.120 0.000 0.000 0.247 14 V C 2.364 178.396 176.094 -0.102 0.000 1.051 14 V CA 1.540 63.786 62.300 -0.090 0.000 1.036 14 V CB -0.417 31.345 31.823 -0.101 0.000 0.654 14 V HN 0.146 nan 8.190 nan 0.000 0.451 15 K N 0.192 120.539 120.400 -0.089 0.000 2.057 15 K HA -0.248 4.072 4.320 0.000 0.000 0.207 15 K C 2.252 178.824 176.600 -0.047 0.000 1.049 15 K CA 1.653 57.886 56.287 -0.090 0.000 0.931 15 K CB -0.227 32.233 32.500 -0.068 0.000 0.714 15 K HN 0.229 nan 8.250 nan 0.000 0.440 16 K N 1.440 121.833 120.400 -0.012 0.000 2.057 16 K HA -0.149 4.171 4.320 0.000 0.000 0.207 16 K C 1.515 178.171 176.600 0.093 0.000 1.049 16 K CA 1.743 58.052 56.287 0.037 0.000 0.931 16 K CB -0.077 32.447 32.500 0.040 0.000 0.714 16 K HN 0.061 nan 8.250 nan 0.000 0.440 17 D N 0.133 120.584 120.400 0.084 0.000 2.144 17 D HA -0.119 4.521 4.640 0.000 0.000 0.200 17 D C 1.897 178.346 176.300 0.249 0.000 0.978 17 D CA 0.970 55.114 54.000 0.241 0.000 0.833 17 D CB -0.034 40.772 40.800 0.010 0.000 0.961 17 D HN 0.213 nan 8.370 nan 0.000 0.470 18 L N 0.460 121.678 121.223 -0.007 0.000 2.046 18 L HA -0.121 4.219 4.340 0.000 0.000 0.208 18 L C 2.648 179.540 176.870 0.037 0.000 1.077 18 L CA 1.094 55.818 54.840 -0.192 0.000 0.747 18 L CB -0.226 41.548 42.059 -0.475 0.000 0.896 18 L HN -0.064 nan 8.230 nan 0.000 0.432 19 R N -0.082 120.449 120.500 0.052 0.000 2.062 19 R HA -0.142 4.198 4.340 0.000 0.000 0.231 19 R C 1.975 178.378 176.300 0.171 0.000 1.136 19 R CA 1.558 57.736 56.100 0.129 0.000 0.948 19 R CB -0.466 29.884 30.300 0.083 0.000 0.845 19 R HN 0.337 nan 8.270 nan 0.000 0.430 20 D N 0.480 120.967 120.400 0.145 0.000 2.104 20 D HA -0.149 4.491 4.640 0.000 0.000 0.194 20 D C 2.080 178.364 176.300 -0.026 0.000 0.994 20 D CA 2.019 56.090 54.000 0.118 0.000 0.830 20 D CB -0.335 40.586 40.800 0.202 0.000 0.959 20 D HN 0.232 nan 8.370 nan 0.000 0.452 21 S N -0.378 115.223 115.700 -0.164 0.000 2.402 21 S HA -0.153 4.318 4.470 0.000 0.000 0.229 21 S C 2.015 176.488 174.600 -0.212 0.000 1.021 21 S CA 0.405 58.200 58.200 -0.675 0.000 0.974 21 S CB -0.971 61.850 63.200 -0.630 0.000 0.800 21 S HN 0.516 nan 8.310 nan 0.000 0.484 22 W N 2.879 124.173 121.300 -0.009 0.000 2.392 22 W HA -0.037 4.623 4.660 -0.000 0.000 0.279 22 W C 1.464 177.969 176.519 -0.024 0.000 1.225 22 W CA 0.975 58.359 57.345 0.064 0.000 1.233 22 W CB -0.066 29.485 29.460 0.152 0.000 1.122 22 W HN 0.307 nan 8.180 nan 0.000 0.561 23 K N 0.076 120.440 120.400 -0.061 0.000 2.152 23 K HA -0.159 4.161 4.320 0.000 0.000 0.206 23 K C 1.710 178.182 176.600 -0.213 0.000 1.048 23 K CA 1.529 57.743 56.287 -0.123 0.000 0.933 23 K CB -0.529 31.968 32.500 -0.005 0.000 0.721 23 K HN 0.194 nan 8.250 nan 0.000 0.447 24 V N 0.891 120.685 119.914 -0.200 0.000 2.436 24 V HA -0.116 4.004 4.120 0.000 0.000 0.240 24 V C 2.146 178.061 176.094 -0.297 0.000 1.040 24 V CA 0.925 63.131 62.300 -0.157 0.000 1.052 24 V CB -0.278 31.589 31.823 0.073 0.000 0.707 24 V HN 0.084 nan 8.190 nan 0.000 0.469 25 I N 1.664 121.993 120.570 -0.402 0.000 2.315 25 I HA -0.079 4.091 4.170 0.000 0.000 0.248 25 I C 2.466 178.121 176.117 -0.770 0.000 1.117 25 I CA 1.809 62.825 61.300 -0.474 0.000 1.404 25 I CB -0.905 36.842 38.000 -0.421 0.000 1.071 25 I HN 0.332 nan 8.210 nan 0.000 0.419 26 G N 0.030 107.993 108.800 -1.396 0.000 2.598 26 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 26 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 26 G C 1.642 176.058 174.900 -0.807 0.000 1.131 26 G CA 0.788 44.811 45.100 -1.795 0.000 0.785 26 G HN 0.508 nan 8.290 nan 0.000 0.539 27 S N -0.832 114.535 115.700 -0.556 0.000 2.660 27 S HA 0.087 4.557 4.470 0.000 0.000 0.223 27 S C 0.468 174.931 174.600 -0.229 0.000 0.963 27 S CA 0.578 58.592 58.200 -0.310 0.000 0.932 27 S CB 0.252 63.320 63.200 -0.220 0.000 0.775 27 S HN 0.151 nan 8.310 nan 0.000 0.531 28 D N 0.487 120.729 120.400 -0.264 0.000 2.823 28 D HA 0.257 4.897 4.640 0.000 0.000 0.255 28 D C 0.567 176.753 176.300 -0.190 0.000 1.257 28 D CA -0.364 53.529 54.000 -0.178 0.000 0.803 28 D CB 0.367 41.081 40.800 -0.143 0.000 1.384 28 D HN 0.087 nan 8.370 nan 0.000 0.541 29 K N 0.507 120.791 120.400 -0.192 0.000 2.097 29 K HA -0.155 4.165 4.320 0.000 0.000 0.206 29 K C 1.753 178.298 176.600 -0.091 0.000 1.049 29 K CA 0.829 57.013 56.287 -0.173 0.000 0.933 29 K CB 0.434 32.807 32.500 -0.211 0.000 0.717 29 K HN 0.179 nan 8.250 nan 0.000 0.442 30 K N 0.760 121.128 120.400 -0.054 0.000 2.001 30 K HA -0.119 4.201 4.320 0.000 0.000 0.208 30 K C 2.255 178.832 176.600 -0.039 0.000 1.048 30 K CA 1.567 57.840 56.287 -0.023 0.000 0.932 30 K CB -0.301 32.196 32.500 -0.005 0.000 0.715 30 K HN 0.194 nan 8.250 nan 0.000 0.437 31 G N 0.998 109.765 108.800 -0.056 0.000 2.453 31 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 31 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 31 G C 1.315 176.169 174.900 -0.077 0.000 1.201 31 G CA 0.799 45.863 45.100 -0.060 0.000 0.784 31 G HN 0.303 nan 8.290 nan 0.000 0.545 32 N N 1.221 119.856 118.700 -0.109 0.000 2.244 32 N HA -0.076 4.664 4.740 0.000 0.000 0.183 32 N C 2.331 177.770 175.510 -0.118 0.000 1.016 32 N CA 1.150 54.122 53.050 -0.129 0.000 0.866 32 N CB -0.462 37.916 38.487 -0.181 0.000 0.980 32 N HN 0.334 nan 8.380 nan 0.000 0.430 33 G N 0.995 109.735 108.800 -0.099 0.000 2.404 33 G HA2 -0.153 3.807 3.960 0.000 0.000 0.215 33 G HA3 -0.153 3.807 3.960 0.000 0.000 0.215 33 G C 1.683 176.543 174.900 -0.067 0.000 1.174 33 G CA 0.549 45.601 45.100 -0.081 0.000 0.780 33 G HN 0.176 nan 8.290 nan 0.000 0.537 34 V N 1.488 121.376 119.914 -0.043 0.000 2.515 34 V HA -0.066 4.054 4.120 0.000 0.000 0.250 34 V C 3.249 179.312 176.094 -0.051 0.000 1.058 34 V CA 1.761 64.048 62.300 -0.022 0.000 1.064 34 V CB -0.617 31.205 31.823 -0.001 0.000 0.675 34 V HN 0.474 nan 8.190 nan 0.000 0.461 35 A N -0.099 122.678 122.820 -0.071 0.000 1.873 35 A HA -0.132 4.188 4.320 0.000 0.000 0.215 35 A C 2.221 179.734 177.584 -0.119 0.000 1.186 35 A CA 1.600 53.588 52.037 -0.082 0.000 0.616 35 A CB -0.511 18.438 19.000 -0.085 0.000 0.823 35 A HN 0.475 nan 8.150 nan 0.000 0.442 36 L N -1.048 120.090 121.223 -0.141 0.000 2.042 36 L HA -0.237 4.103 4.340 0.000 0.000 0.210 36 L C 2.835 179.551 176.870 -0.256 0.000 1.076 36 L CA 1.204 55.934 54.840 -0.182 0.000 0.749 36 L CB -0.422 41.531 42.059 -0.177 0.000 0.893 36 L HN 0.363 nan 8.230 nan 0.000 0.432 37 M N -0.678 118.766 119.600 -0.260 0.000 2.098 37 M HA -0.116 4.364 4.480 0.000 0.000 0.262 37 M C 2.623 178.591 176.300 -0.554 0.000 1.072 37 M CA 2.287 57.299 55.300 -0.480 0.000 1.133 37 M CB -1.657 30.797 32.600 -0.243 0.000 1.344 37 M HN 0.392 nan 8.290 nan 0.000 0.414 38 T N -2.656 111.798 114.554 -0.166 0.000 2.881 38 T HA -0.089 4.261 4.350 0.000 0.000 0.270 38 T C 1.722 176.383 174.700 -0.065 0.000 1.068 38 T CA 1.860 63.961 62.100 0.002 0.000 1.131 38 T CB -0.790 68.105 68.868 0.045 0.000 0.871 38 T HN 0.279 nan 8.240 nan 0.000 0.479 39 T N 1.869 116.339 114.554 -0.140 0.000 2.942 39 T HA 0.144 4.494 4.350 0.000 0.000 0.265 39 T C 1.725 176.332 174.700 -0.154 0.000 1.062 39 T CA 0.892 62.923 62.100 -0.114 0.000 1.139 39 T CB -0.392 68.409 68.868 -0.111 0.000 0.883 39 T HN 0.273 nan 8.240 nan 0.000 0.468 40 L N 0.729 121.766 121.223 -0.309 0.000 2.046 40 L HA 0.016 4.356 4.340 0.000 0.000 0.208 40 L C 1.773 178.508 176.870 -0.225 0.000 1.077 40 L CA 1.855 56.489 54.840 -0.344 0.000 0.747 40 L CB -0.778 40.931 42.059 -0.583 0.000 0.896 40 L HN 0.132 nan 8.230 nan 0.000 0.432 41 F N -0.013 119.885 119.950 -0.086 0.000 2.206 41 F HA 0.035 4.562 4.527 0.000 0.000 0.298 41 F C 2.546 178.326 175.800 -0.033 0.000 1.090 41 F CA 0.771 58.732 58.000 -0.064 0.000 1.323 41 F CB -1.609 37.333 39.000 -0.096 0.000 1.028 41 F HN 0.188 nan 8.300 nan 0.000 0.492 42 A N -0.129 122.765 122.820 0.122 0.000 1.930 42 A HA -0.120 4.200 4.320 0.000 0.000 0.217 42 A C 1.702 179.312 177.584 0.044 0.000 1.175 42 A CA 1.893 53.971 52.037 0.068 0.000 0.627 42 A CB -0.576 18.445 19.000 0.034 0.000 0.815 42 A HN 0.259 nan 8.150 nan 0.000 0.443 43 D N -0.778 119.636 120.400 0.024 0.000 2.367 43 D HA 0.064 4.704 4.640 0.000 0.000 0.207 43 D C -0.447 175.874 176.300 0.035 0.000 1.034 43 D CA 0.474 54.485 54.000 0.018 0.000 0.861 43 D CB -0.061 40.736 40.800 -0.005 0.000 0.943 43 D HN 0.443 nan 8.370 nan 0.000 0.515 44 N N 0.357 119.092 118.700 0.058 0.000 2.752 44 N HA 0.127 4.868 4.740 0.000 0.000 0.260 44 N C 0.334 175.926 175.510 0.137 0.000 1.562 44 N CA -0.087 53.015 53.050 0.086 0.000 0.788 44 N CB 1.260 39.797 38.487 0.082 0.000 1.192 44 N HN -0.242 nan 8.380 nan 0.000 0.503 45 Q N 0.570 120.435 119.800 0.109 0.000 2.297 45 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 45 Q C 1.752 177.812 176.000 0.101 0.000 0.981 45 Q CA 1.047 56.914 55.803 0.107 0.000 0.876 45 Q CB 0.078 28.853 28.738 0.061 0.000 0.921 45 Q HN 0.578 nan 8.270 nan 0.000 0.446 46 E N 0.113 120.371 120.200 0.097 0.000 2.409 46 E HA -0.140 4.210 4.350 0.000 0.000 0.198 46 E C 1.270 177.934 176.600 0.107 0.000 1.024 46 E CA 1.585 58.028 56.400 0.072 0.000 0.861 46 E CB -0.280 29.461 29.700 0.068 0.000 0.788 46 E HN 0.455 nan 8.360 nan 0.000 0.521 47 T N -1.679 113.023 114.554 0.246 0.000 3.065 47 T HA 0.178 4.529 4.350 0.000 0.000 0.252 47 T C 2.076 177.115 174.700 0.564 0.000 1.099 47 T CA 0.005 62.392 62.100 0.478 0.000 1.063 47 T CB -0.409 68.792 68.868 0.554 0.000 0.948 47 T HN 0.104 nan 8.240 nan 0.000 0.506 48 I N 1.979 122.751 120.570 0.336 0.000 2.264 48 I HA -0.073 4.097 4.170 0.000 0.000 0.248 48 I C 2.945 179.156 176.117 0.157 0.000 1.111 48 I CA 1.437 62.844 61.300 0.179 0.000 1.382 48 I CB -0.798 37.168 38.000 -0.056 0.000 1.060 48 I HN 0.455 nan 8.210 nan 0.000 0.418 49 G N -0.142 108.666 108.800 0.013 0.000 2.479 49 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 49 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 49 G C 1.320 176.176 174.900 -0.073 0.000 1.115 49 G CA 0.545 45.594 45.100 -0.085 0.000 0.757 49 G HN 0.329 nan 8.290 nan 0.000 0.560 50 Y N -0.599 119.731 120.300 0.050 0.000 2.395 50 Y HA 0.200 4.750 4.550 0.000 0.000 0.293 50 Y C 1.351 177.052 175.900 -0.332 0.000 1.123 50 Y CA -0.009 57.990 58.100 -0.167 0.000 1.227 50 Y CB -0.137 38.135 38.460 -0.313 0.000 1.012 50 Y HN 0.195 nan 8.280 nan 0.000 0.552 51 F N -0.065 119.974 119.950 0.147 0.000 2.798 51 F HA 0.221 4.748 4.527 0.000 0.000 0.291 51 F C 1.759 177.534 175.800 -0.042 0.000 1.174 51 F CA -0.370 57.650 58.000 0.034 0.000 1.392 51 F CB -0.242 38.773 39.000 0.025 0.000 0.966 51 F HN -0.123 nan 8.300 nan 0.000 0.509 52 K N 1.081 121.522 120.400 0.069 0.000 2.113 52 K HA -0.246 4.074 4.320 0.000 0.000 0.208 52 K C 2.418 179.029 176.600 0.019 0.000 1.047 52 K CA 1.444 57.745 56.287 0.023 0.000 0.928 52 K CB -0.034 32.468 32.500 0.002 0.000 0.716 52 K HN 0.284 nan 8.250 nan 0.000 0.446 53 R N 0.734 121.248 120.500 0.023 0.000 2.120 53 R HA -0.089 4.251 4.340 0.000 0.000 0.234 53 R C 1.920 178.238 176.300 0.030 0.000 1.123 53 R CA 1.149 57.263 56.100 0.022 0.000 0.975 53 R CB -0.169 30.143 30.300 0.020 0.000 0.866 53 R HN 0.241 nan 8.270 nan 0.000 0.446 54 L N 0.359 121.608 121.223 0.044 0.000 2.622 54 L HA 0.118 4.458 4.340 0.000 0.000 0.233 54 L C 1.395 178.271 176.870 0.009 0.000 1.156 54 L CA 0.394 55.257 54.840 0.038 0.000 0.866 54 L CB -0.743 41.346 42.059 0.050 0.000 0.980 54 L HN 0.531 nan 8.230 nan 0.000 0.448 55 G N 1.071 109.870 108.800 -0.002 0.000 2.528 55 G HA2 -0.378 3.582 3.960 0.000 0.000 0.262 55 G HA3 -0.378 3.582 3.960 0.000 0.000 0.262 55 G C -0.032 174.839 174.900 -0.048 0.000 1.200 55 G CA 0.135 45.224 45.100 -0.018 0.000 0.951 55 G HN 0.396 nan 8.290 nan 0.000 0.566 56 N N 1.104 119.776 118.700 -0.047 0.000 2.448 56 N HA 0.329 5.069 4.740 0.000 0.000 0.250 56 N C 1.697 177.155 175.510 -0.086 0.000 1.136 56 N CA 0.793 53.802 53.050 -0.068 0.000 0.953 56 N CB 0.931 39.392 38.487 -0.044 0.000 1.251 56 N HN 1.372 nan 8.380 nan 0.000 0.502 57 V N 1.313 121.128 119.914 -0.165 0.000 2.913 57 V HA -0.133 3.988 4.120 0.000 0.000 0.260 57 V C 1.861 177.890 176.094 -0.109 0.000 1.098 57 V CA 1.648 63.828 62.300 -0.199 0.000 1.121 57 V CB -1.143 30.337 31.823 -0.571 0.000 0.714 57 V HN 0.629 nan 8.190 nan 0.000 0.487 58 S N -0.207 115.437 115.700 -0.093 0.000 2.423 58 S HA -0.201 4.269 4.470 0.000 0.000 0.231 58 S C 1.866 176.457 174.600 -0.016 0.000 1.014 58 S CA 1.062 59.238 58.200 -0.041 0.000 0.965 58 S CB -0.624 62.551 63.200 -0.040 0.000 0.785 58 S HN 0.622 nan 8.310 nan 0.000 0.495 59 Q N 1.459 121.248 119.800 -0.019 0.000 2.439 59 Q HA 0.105 4.446 4.340 0.000 0.000 0.211 59 Q C 1.813 177.818 176.000 0.008 0.000 0.978 59 Q CA 0.799 56.599 55.803 -0.005 0.000 0.897 59 Q CB -1.260 27.475 28.738 -0.006 0.000 0.956 59 Q HN 0.741 nan 8.270 nan 0.000 0.483 60 G N 1.348 110.158 108.800 0.018 0.000 2.622 60 G HA2 -0.467 3.493 3.960 0.000 0.000 0.307 60 G HA3 -0.467 3.493 3.960 0.000 0.000 0.307 60 G C 0.840 175.759 174.900 0.033 0.000 1.226 60 G CA 0.822 45.942 45.100 0.033 0.000 0.997 60 G HN 0.393 nan 8.290 nan 0.000 0.551 61 M N 1.213 120.827 119.600 0.024 0.000 2.202 61 M HA 0.188 4.668 4.480 0.000 0.000 0.262 61 M C 2.766 179.079 176.300 0.022 0.000 1.063 61 M CA 2.908 58.221 55.300 0.022 0.000 1.097 61 M CB -0.637 31.970 32.600 0.012 0.000 1.382 61 M HN 1.194 nan 8.290 nan 0.000 0.413 62 A N -0.172 122.659 122.820 0.017 0.000 2.067 62 A HA -0.094 4.227 4.320 0.000 0.000 0.219 62 A C 1.266 178.860 177.584 0.018 0.000 1.158 62 A CA 0.999 53.045 52.037 0.014 0.000 0.661 62 A CB -0.970 18.036 19.000 0.009 0.000 0.801 62 A HN 0.607 nan 8.150 nan 0.000 0.452 63 N N 0.935 119.648 118.700 0.022 0.000 2.402 63 N HA 0.069 4.809 4.740 0.000 0.000 0.259 63 N C -0.421 175.112 175.510 0.039 0.000 1.167 63 N CA 0.253 53.318 53.050 0.024 0.000 0.949 63 N CB 0.549 39.048 38.487 0.020 0.000 1.212 63 N HN 0.293 nan 8.380 nan 0.000 0.493 64 D N 3.066 123.488 120.400 0.036 0.000 2.149 64 D HA -0.175 4.466 4.640 0.000 0.000 0.198 64 D C 1.387 177.725 176.300 0.064 0.000 0.990 64 D CA 1.470 55.497 54.000 0.045 0.000 0.839 64 D CB 0.317 41.139 40.800 0.037 0.000 0.948 64 D HN 0.560 nan 8.370 nan 0.000 0.460 65 K N -0.122 120.315 120.400 0.062 0.000 2.057 65 K HA -0.106 4.214 4.320 0.000 0.000 0.207 65 K C 1.968 178.643 176.600 0.125 0.000 1.049 65 K CA 0.562 56.900 56.287 0.084 0.000 0.931 65 K CB -0.199 32.339 32.500 0.064 0.000 0.714 65 K HN 0.109 nan 8.250 nan 0.000 0.440 66 L N 1.341 122.629 121.223 0.107 0.000 2.056 66 L HA -0.104 4.236 4.340 0.000 0.000 0.207 66 L C 2.340 179.309 176.870 0.166 0.000 1.078 66 L CA 1.534 56.462 54.840 0.146 0.000 0.749 66 L CB -0.329 41.794 42.059 0.107 0.000 0.901 66 L HN -0.005 nan 8.230 nan 0.000 0.433 67 R N -0.801 119.765 120.500 0.111 0.000 2.081 67 R HA -0.098 4.242 4.340 0.000 0.000 0.235 67 R C 2.149 178.511 176.300 0.103 0.000 1.131 67 R CA 1.312 57.466 56.100 0.090 0.000 0.960 67 R CB -0.681 29.656 30.300 0.061 0.000 0.856 67 R HN 0.537 nan 8.270 nan 0.000 0.436 68 G N -1.052 107.817 108.800 0.115 0.000 2.422 68 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 68 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 68 G C 1.207 176.192 174.900 0.143 0.000 1.140 68 G CA 1.110 46.278 45.100 0.113 0.000 0.775 68 G HN 0.476 nan 8.290 nan 0.000 0.545 69 H N 0.726 119.853 119.070 0.095 0.000 2.363 69 H HA 0.071 4.627 4.556 0.000 0.000 0.301 69 H C 2.671 178.060 175.328 0.101 0.000 1.074 69 H CA 1.819 57.937 56.048 0.116 0.000 1.354 69 H CB 0.049 29.902 29.762 0.152 0.000 1.397 69 H HN 0.253 nan 8.280 nan 0.000 0.516 70 S N -0.011 115.729 115.700 0.068 0.000 2.383 70 S HA -0.085 4.385 4.470 0.000 0.000 0.227 70 S C 2.222 176.803 174.600 -0.030 0.000 1.026 70 S CA 1.321 59.514 58.200 -0.012 0.000 0.981 70 S CB -0.153 63.077 63.200 0.050 0.000 0.818 70 S HN 0.409 nan 8.310 nan 0.000 0.472 71 I N 1.300 121.890 120.570 0.034 0.000 2.252 71 I HA -0.152 4.018 4.170 0.000 0.000 0.245 71 I C 2.439 178.663 176.117 0.177 0.000 1.102 71 I CA 1.093 62.449 61.300 0.093 0.000 1.385 71 I CB -0.809 37.276 38.000 0.142 0.000 1.064 71 I HN 0.248 nan 8.210 nan 0.000 0.414 72 T N 1.459 116.081 114.554 0.113 0.000 2.788 72 T HA -0.163 4.187 4.350 0.000 0.000 0.268 72 T C 1.963 176.677 174.700 0.023 0.000 1.044 72 T CA 1.171 63.346 62.100 0.124 0.000 1.139 72 T CB -0.301 68.596 68.868 0.049 0.000 0.867 72 T HN 0.316 nan 8.240 nan 0.000 0.454 73 L N 0.560 121.700 121.223 -0.139 0.000 2.046 73 L HA -0.092 4.249 4.340 0.000 0.000 0.208 73 L C 2.204 178.989 176.870 -0.143 0.000 1.077 73 L CA 1.357 56.076 54.840 -0.203 0.000 0.747 73 L CB -0.346 41.560 42.059 -0.255 0.000 0.896 73 L HN 0.167 nan 8.230 nan 0.000 0.432 74 M N -1.225 118.330 119.600 -0.075 0.000 2.346 74 M HA -0.217 4.263 4.480 0.000 0.000 0.263 74 M C 1.969 178.198 176.300 -0.118 0.000 1.064 74 M CA 1.558 56.839 55.300 -0.032 0.000 1.083 74 M CB -1.225 31.337 32.600 -0.064 0.000 1.399 74 M HN 0.336 nan 8.290 nan 0.000 0.435 75 Y N -0.191 120.088 120.300 -0.034 0.000 2.475 75 Y HA 0.114 4.664 4.550 0.001 0.000 0.289 75 Y C 2.439 178.204 175.900 -0.225 0.000 1.121 75 Y CA 0.888 58.958 58.100 -0.049 0.000 1.257 75 Y CB -0.554 37.898 38.460 -0.014 0.000 1.026 75 Y HN 0.241 nan 8.280 nan 0.000 0.555 76 A N 0.138 122.774 122.820 -0.307 0.000 1.873 76 A HA -0.129 4.191 4.320 0.000 0.000 0.215 76 A C 2.128 179.115 177.584 -0.995 0.000 1.186 76 A CA 1.407 52.946 52.037 -0.829 0.000 0.616 76 A CB -0.977 17.298 19.000 -1.208 0.000 0.823 76 A HN 0.437 nan 8.150 nan 0.000 0.442 77 L N -0.903 119.942 121.223 -0.631 0.000 2.083 77 L HA -0.227 4.113 4.340 0.000 0.000 0.209 77 L C 2.824 179.264 176.870 -0.717 0.000 1.083 77 L CA 1.681 56.206 54.840 -0.524 0.000 0.752 77 L CB -0.519 41.356 42.059 -0.307 0.000 0.899 77 L HN 0.519 nan 8.230 nan 0.000 0.433 78 Q N 0.676 120.130 119.800 -0.577 0.000 2.124 78 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 78 Q C 1.999 177.856 176.000 -0.238 0.000 0.977 78 Q CA 1.789 57.364 55.803 -0.379 0.000 0.850 78 Q CB -0.231 28.519 28.738 0.020 0.000 0.901 78 Q HN 0.347 nan 8.270 nan 0.000 0.429 79 N N -0.660 117.908 118.700 -0.221 0.000 2.106 79 N HA -0.130 4.611 4.740 0.000 0.000 0.188 79 N C 1.287 176.771 175.510 -0.043 0.000 1.029 79 N CA 1.392 54.378 53.050 -0.107 0.000 0.848 79 N CB -0.289 38.139 38.487 -0.100 0.000 1.007 79 N HN 0.252 nan 8.380 nan 0.000 0.423 80 F N 1.454 121.326 119.950 -0.129 0.000 2.102 80 F HA -0.073 4.454 4.527 0.000 0.000 0.298 80 F C 2.357 178.021 175.800 -0.226 0.000 1.105 80 F CA 0.381 58.286 58.000 -0.159 0.000 1.239 80 F CB -0.894 37.993 39.000 -0.189 0.000 0.991 80 F HN 0.028 nan 8.300 nan 0.000 0.474 81 I N 0.282 120.759 120.570 -0.155 0.000 2.208 81 I HA -0.262 3.909 4.170 0.000 0.000 0.245 81 I C 1.884 177.929 176.117 -0.120 0.000 1.097 81 I CA 1.512 62.663 61.300 -0.247 0.000 1.363 81 I CB -1.263 36.432 38.000 -0.508 0.000 1.051 81 I HN 0.138 nan 8.210 nan 0.000 0.413 82 D N 0.461 120.813 120.400 -0.079 0.000 2.264 82 D HA -0.130 4.511 4.640 0.000 0.000 0.208 82 D C 1.831 178.129 176.300 -0.003 0.000 0.966 82 D CA 0.760 54.750 54.000 -0.017 0.000 0.864 82 D CB -0.027 40.780 40.800 0.011 0.000 0.933 82 D HN 0.415 nan 8.370 nan 0.000 0.499 83 Q N -0.009 119.793 119.800 0.004 0.000 2.280 83 Q HA 0.169 4.509 4.340 0.000 0.000 0.201 83 Q C 2.271 178.257 176.000 -0.023 0.000 0.890 83 Q CA -0.157 55.650 55.803 0.008 0.000 0.947 83 Q CB 0.388 29.151 28.738 0.041 0.000 1.081 83 Q HN 0.369 nan 8.270 nan 0.000 0.502 84 L N 0.822 122.018 121.223 -0.045 0.000 2.043 84 L HA -0.260 4.080 4.340 0.000 0.000 0.212 84 L C 1.242 178.081 176.870 -0.052 0.000 1.075 84 L CA 1.959 56.757 54.840 -0.070 0.000 0.752 84 L CB -0.492 41.512 42.059 -0.091 0.000 0.891 84 L HN 0.257 nan 8.230 nan 0.000 0.432 85 D N -1.707 118.673 120.400 -0.032 0.000 2.312 85 D HA -0.118 4.522 4.640 0.000 0.000 0.211 85 D C 0.840 177.131 176.300 -0.016 0.000 0.964 85 D CA 0.442 54.430 54.000 -0.021 0.000 0.877 85 D CB -0.214 40.580 40.800 -0.010 0.000 0.924 85 D HN 0.105 nan 8.370 nan 0.000 0.515 86 N N -0.151 118.539 118.700 -0.018 0.000 2.623 86 N HA 0.189 4.929 4.740 0.000 0.000 0.256 86 N C -2.216 173.277 175.510 -0.028 0.000 1.045 86 N CA -2.198 50.845 53.050 -0.011 0.000 0.863 86 N CB 1.635 40.121 38.487 -0.001 0.000 1.182 86 N HN -0.262 nan 8.380 nan 0.000 0.523 87 P HA -0.086 nan 4.420 nan 0.000 0.218 87 P C 0.551 177.778 177.300 -0.122 0.000 1.146 87 P CA 1.042 64.091 63.100 -0.086 0.000 0.813 87 P CB 0.487 32.161 31.700 -0.042 0.000 0.778 88 D N -0.782 119.604 120.400 -0.023 0.000 2.144 88 D HA -0.125 4.515 4.640 0.000 0.000 0.200 88 D C 1.260 177.542 176.300 -0.031 0.000 0.978 88 D CA 1.088 55.091 54.000 0.005 0.000 0.833 88 D CB -0.291 40.552 40.800 0.073 0.000 0.961 88 D HN 0.239 nan 8.370 nan 0.000 0.470 89 D N 0.534 120.921 120.400 -0.022 0.000 2.183 89 D HA -0.072 4.568 4.640 0.000 0.000 0.205 89 D C 2.239 178.530 176.300 -0.015 0.000 0.962 89 D CA 0.071 54.066 54.000 -0.009 0.000 0.849 89 D CB -0.151 40.653 40.800 0.007 0.000 0.978 89 D HN 0.123 nan 8.370 nan 0.000 0.488 90 L N 1.090 122.285 121.223 -0.045 0.000 2.046 90 L HA -0.144 4.196 4.340 0.000 0.000 0.208 90 L C 2.182 178.994 176.870 -0.098 0.000 1.077 90 L CA 1.348 56.158 54.840 -0.050 0.000 0.747 90 L CB -0.454 41.538 42.059 -0.111 0.000 0.896 90 L HN -0.162 nan 8.230 nan 0.000 0.432 91 V N -0.263 119.533 119.914 -0.195 0.000 2.407 91 V HA -0.342 3.778 4.120 0.000 0.000 0.248 91 V C 2.831 178.856 176.094 -0.116 0.000 1.055 91 V CA 1.674 63.825 62.300 -0.249 0.000 1.049 91 V CB -1.064 30.453 31.823 -0.510 0.000 0.662 91 V HN 0.860 nan 8.190 nan 0.000 0.455 92 C N 0.385 119.648 119.300 -0.063 0.000 2.457 92 C HA -0.014 4.446 4.460 0.000 0.000 0.278 92 C C 2.612 177.603 174.990 0.000 0.000 1.309 92 C CA 0.602 59.605 59.018 -0.025 0.000 1.735 92 C CB -1.517 26.215 27.740 -0.013 0.000 1.992 92 C HN 0.462 nan 8.230 nan 0.000 0.493 93 V N 0.540 120.487 119.914 0.054 0.000 2.453 93 V HA -0.056 4.065 4.120 0.000 0.000 0.247 93 V C 2.483 178.748 176.094 0.285 0.000 1.048 93 V CA 1.934 64.317 62.300 0.138 0.000 1.049 93 V CB -1.436 30.554 31.823 0.279 0.000 0.672 93 V HN 0.429 nan 8.190 nan 0.000 0.457 94 V N 0.800 120.851 119.914 0.228 0.000 2.358 94 V HA -0.210 3.910 4.120 0.000 0.000 0.246 94 V C 2.774 178.931 176.094 0.105 0.000 1.047 94 V CA 2.393 64.799 62.300 0.177 0.000 1.035 94 V CB -0.695 31.048 31.823 -0.133 0.000 0.658 94 V HN 0.605 nan 8.190 nan 0.000 0.452 95 E N -0.252 119.959 120.200 0.019 0.000 2.150 95 E HA -0.218 4.132 4.350 0.000 0.000 0.193 95 E C 2.273 178.871 176.600 -0.003 0.000 0.985 95 E CA 0.770 57.167 56.400 -0.005 0.000 0.814 95 E CB -0.128 29.558 29.700 -0.024 0.000 0.752 95 E HN 0.375 nan 8.360 nan 0.000 0.466 96 K N 0.895 121.269 120.400 -0.043 0.000 2.025 96 K HA -0.137 4.184 4.320 0.000 0.000 0.207 96 K C 1.803 178.312 176.600 -0.152 0.000 1.049 96 K CA 1.245 57.435 56.287 -0.162 0.000 0.933 96 K CB -0.209 32.098 32.500 -0.321 0.000 0.714 96 K HN 0.062 nan 8.250 nan 0.000 0.438 97 F N 1.138 121.166 119.950 0.131 0.000 2.325 97 F HA 0.010 4.537 4.527 0.001 0.000 0.299 97 F C 2.446 178.388 175.800 0.236 0.000 1.090 97 F CA 0.867 58.990 58.000 0.205 0.000 1.392 97 F CB -0.711 38.464 39.000 0.293 0.000 1.053 97 F HN 0.118 nan 8.300 nan 0.000 0.521 98 A N -0.086 122.881 122.820 0.246 0.000 1.933 98 A HA -0.132 4.189 4.320 0.000 0.000 0.218 98 A C 2.352 180.011 177.584 0.126 0.000 1.175 98 A CA 1.865 53.967 52.037 0.108 0.000 0.628 98 A CB -1.190 17.799 19.000 -0.018 0.000 0.814 98 A HN 0.170 nan 8.150 nan 0.000 0.444 99 V N 0.656 120.619 119.914 0.082 0.000 2.490 99 V HA -0.293 3.827 4.120 0.000 0.000 0.250 99 V C 2.050 178.172 176.094 0.047 0.000 1.061 99 V CA 2.202 64.528 62.300 0.042 0.000 1.064 99 V CB -1.225 30.599 31.823 0.003 0.000 0.670 99 V HN 0.646 nan 8.190 nan 0.000 0.461 100 N N -0.718 118.029 118.700 0.079 0.000 2.289 100 N HA -0.161 4.579 4.740 0.000 0.000 0.184 100 N C 1.695 177.112 175.510 -0.155 0.000 1.016 100 N CA 1.191 54.235 53.050 -0.011 0.000 0.872 100 N CB -0.122 38.393 38.487 0.047 0.000 0.973 100 N HN 0.634 nan 8.380 nan 0.000 0.433 101 H N -0.412 118.708 119.070 0.083 0.000 2.486 101 H HA 0.217 4.773 4.556 0.000 0.000 0.287 101 H C 1.754 177.083 175.328 0.002 0.000 1.010 101 H CA 0.381 56.461 56.048 0.053 0.000 1.324 101 H CB 0.255 30.078 29.762 0.103 0.000 1.446 101 H HN 0.116 nan 8.280 nan 0.000 0.537 102 I N 0.658 121.284 120.570 0.093 0.000 2.286 102 I HA -0.233 3.937 4.170 0.000 0.000 0.248 102 I C 2.228 178.357 176.117 0.019 0.000 1.115 102 I CA 1.722 63.047 61.300 0.042 0.000 1.392 102 I CB -0.340 37.676 38.000 0.026 0.000 1.065 102 I HN 0.403 nan 8.210 nan 0.000 0.418 103 T N -1.731 112.827 114.554 0.006 0.000 3.007 103 T HA -0.098 4.252 4.350 0.000 0.000 0.270 103 T C 1.719 176.411 174.700 -0.012 0.000 1.107 103 T CA 0.765 62.862 62.100 -0.005 0.000 1.118 103 T CB -0.193 68.668 68.868 -0.012 0.000 0.889 103 T HN 0.137 nan 8.240 nan 0.000 0.506 104 R N 0.775 121.256 120.500 -0.031 0.000 2.427 104 R HA 0.299 4.639 4.340 0.000 0.000 0.262 104 R C 0.088 176.372 176.300 -0.027 0.000 0.943 104 R CA -0.190 55.882 56.100 -0.047 0.000 1.081 104 R CB 0.037 30.258 30.300 -0.133 0.000 1.166 104 R HN 0.181 nan 8.270 nan 0.000 0.534 105 K N 0.167 120.570 120.400 0.004 0.000 3.117 105 K HA -0.169 4.151 4.320 0.000 0.000 0.269 105 K C -0.614 175.982 176.600 -0.006 0.000 1.098 105 K CA 0.627 56.933 56.287 0.033 0.000 0.785 105 K CB -1.845 30.712 32.500 0.094 0.000 1.242 105 K HN 0.145 nan 8.250 nan 0.000 0.491 106 I N 1.728 122.277 120.570 -0.036 0.000 2.307 106 I HA 0.076 4.246 4.170 0.000 0.000 0.289 106 I C 1.455 177.600 176.117 0.047 0.000 1.021 106 I CA -0.425 60.849 61.300 -0.044 0.000 1.224 106 I CB 1.052 39.070 38.000 0.029 0.000 1.376 106 I HN 0.233 nan 8.210 nan 0.000 0.470 107 S N 4.977 120.711 115.700 0.057 0.000 2.624 107 S HA 0.462 4.933 4.470 0.000 0.000 0.263 107 S C 1.337 175.984 174.600 0.077 0.000 1.287 107 S CA -0.027 58.209 58.200 0.060 0.000 0.990 107 S CB 1.441 64.681 63.200 0.067 0.000 0.950 107 S HN 0.667 nan 8.310 nan 0.000 0.561 108 A N 1.144 123.992 122.820 0.046 0.000 1.933 108 A HA 0.166 4.486 4.320 0.000 0.000 0.218 108 A C 2.376 180.025 177.584 0.108 0.000 1.175 108 A CA 1.735 53.801 52.037 0.049 0.000 0.628 108 A CB -1.689 17.316 19.000 0.008 0.000 0.814 108 A HN 1.303 nan 8.150 nan 0.000 0.444 109 A N -0.281 122.591 122.820 0.087 0.000 1.877 109 A HA -0.170 4.150 4.320 0.000 0.000 0.216 109 A C 1.963 179.613 177.584 0.109 0.000 1.186 109 A CA 1.619 53.709 52.037 0.088 0.000 0.620 109 A CB -0.513 18.530 19.000 0.071 0.000 0.822 109 A HN 0.615 nan 8.150 nan 0.000 0.443 110 E N -1.509 118.764 120.200 0.122 0.000 2.072 110 E HA -0.163 4.187 4.350 0.000 0.000 0.191 110 E C 1.761 178.438 176.600 0.128 0.000 0.985 110 E CA 1.115 57.591 56.400 0.127 0.000 0.801 110 E CB -0.252 29.525 29.700 0.128 0.000 0.750 110 E HN 0.680 nan 8.360 nan 0.000 0.452 111 F N 1.144 121.093 119.950 -0.001 0.000 2.202 111 F HA -0.106 4.421 4.527 0.000 0.000 0.301 111 F C 2.125 177.919 175.800 -0.010 0.000 1.082 111 F CA 1.595 59.579 58.000 -0.027 0.000 1.313 111 F CB -0.275 38.678 39.000 -0.077 0.000 1.024 111 F HN -0.037 nan 8.300 nan 0.000 0.495 112 G N -0.159 108.744 108.800 0.171 0.000 2.498 112 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 112 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 112 G C 1.624 176.528 174.900 0.007 0.000 1.119 112 G CA 0.448 45.603 45.100 0.093 0.000 0.766 112 G HN 0.335 nan 8.290 nan 0.000 0.552 113 K N -0.480 119.914 120.400 -0.010 0.000 2.360 113 K HA -0.004 4.316 4.320 0.000 0.000 0.201 113 K C 2.011 178.564 176.600 -0.078 0.000 1.046 113 K CA 0.285 56.560 56.287 -0.020 0.000 0.945 113 K CB -0.080 32.428 32.500 0.013 0.000 0.750 113 K HN 0.328 nan 8.250 nan 0.000 0.464 114 I N 1.810 122.287 120.570 -0.156 0.000 2.756 114 I HA -0.203 3.967 4.170 0.000 0.000 0.262 114 I C 1.028 177.077 176.117 -0.113 0.000 1.225 114 I CA 1.256 62.440 61.300 -0.194 0.000 1.472 114 I CB -0.251 37.542 38.000 -0.345 0.000 1.094 114 I HN 0.139 nan 8.210 nan 0.000 0.454 115 N N 0.027 118.693 118.700 -0.056 0.000 2.223 115 N HA -0.137 4.603 4.740 0.000 0.000 0.185 115 N C 1.934 177.432 175.510 -0.021 0.000 1.016 115 N CA 1.112 54.157 53.050 -0.009 0.000 0.863 115 N CB -0.391 38.112 38.487 0.028 0.000 0.983 115 N HN 0.506 nan 8.380 nan 0.000 0.429 116 G N 1.612 110.393 108.800 -0.032 0.000 2.453 116 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 116 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 116 G C -0.771 174.096 174.900 -0.055 0.000 1.201 116 G CA 0.622 45.703 45.100 -0.031 0.000 0.784 116 G HN 0.261 nan 8.290 nan 0.000 0.545 117 P HA -0.060 nan 4.420 nan 0.000 0.215 117 P C 1.941 179.166 177.300 -0.125 0.000 1.153 117 P CA 0.805 63.836 63.100 -0.114 0.000 0.853 117 P CB -0.066 31.540 31.700 -0.156 0.000 0.788 118 I N -0.590 119.899 120.570 -0.135 0.000 2.226 118 I HA -0.269 3.901 4.170 0.000 0.000 0.245 118 I C 2.430 178.465 176.117 -0.138 0.000 1.100 118 I CA 1.513 62.701 61.300 -0.188 0.000 1.374 118 I CB -0.467 37.426 38.000 -0.179 0.000 1.057 118 I HN -0.031 nan 8.210 nan 0.000 0.413 119 K N 1.350 121.714 120.400 -0.060 0.000 2.097 119 K HA -0.193 4.128 4.320 0.000 0.000 0.206 119 K C 2.091 178.679 176.600 -0.019 0.000 1.049 119 K CA 1.412 57.692 56.287 -0.012 0.000 0.933 119 K CB 0.108 32.615 32.500 0.013 0.000 0.717 119 K HN 0.242 nan 8.250 nan 0.000 0.442 120 K N -0.067 120.307 120.400 -0.042 0.000 2.031 120 K HA -0.057 4.263 4.320 0.000 0.000 0.205 120 K C 2.018 178.587 176.600 -0.052 0.000 1.049 120 K CA 1.168 57.432 56.287 -0.039 0.000 0.939 120 K CB 0.010 32.482 32.500 -0.046 0.000 0.717 120 K HN -0.043 nan 8.250 nan 0.000 0.438 121 V N 2.205 122.065 119.914 -0.090 0.000 2.295 121 V HA -0.247 3.873 4.120 0.000 0.000 0.246 121 V C 2.274 178.318 176.094 -0.082 0.000 1.049 121 V CA 1.630 63.866 62.300 -0.107 0.000 1.024 121 V CB -0.465 31.258 31.823 -0.167 0.000 0.648 121 V HN 0.263 nan 8.190 nan 0.000 0.447 122 L N -0.011 121.157 121.223 -0.092 0.000 2.046 122 L HA -0.172 4.168 4.340 0.000 0.000 0.208 122 L C 2.721 179.659 176.870 0.114 0.000 1.077 122 L CA 1.559 56.396 54.840 -0.004 0.000 0.747 122 L CB -0.762 41.286 42.059 -0.017 0.000 0.896 122 L HN 0.366 nan 8.230 nan 0.000 0.432 123 A N 0.128 122.982 122.820 0.056 0.000 1.877 123 A HA -0.218 4.102 4.320 0.000 0.000 0.216 123 A C 2.415 180.010 177.584 0.018 0.000 1.186 123 A CA 1.895 53.961 52.037 0.048 0.000 0.620 123 A CB -0.801 18.214 19.000 0.026 0.000 0.822 123 A HN 0.519 nan 8.150 nan 0.000 0.443 124 S N -1.059 114.641 115.700 -0.000 0.000 2.584 124 S HA -0.024 4.446 4.470 0.000 0.000 0.240 124 S C 1.071 175.661 174.600 -0.017 0.000 0.975 124 S CA 1.138 59.328 58.200 -0.017 0.000 0.949 124 S CB -0.058 63.124 63.200 -0.029 0.000 0.761 124 S HN 0.430 nan 8.310 nan 0.000 0.536 125 K N 1.049 121.459 120.400 0.017 0.000 2.438 125 K HA 0.286 4.606 4.320 0.000 0.000 0.205 125 K C -0.105 176.404 176.600 -0.152 0.000 1.033 125 K CA -0.199 56.100 56.287 0.019 0.000 1.089 125 K CB -0.417 32.207 32.500 0.206 0.000 0.857 125 K HN 0.515 nan 8.250 nan 0.000 0.522 126 N N 0.513 119.134 118.700 -0.132 0.000 2.754 126 N HA -0.191 4.550 4.740 0.000 0.000 0.248 126 N C -1.371 173.913 175.510 -0.376 0.000 1.093 126 N CA 0.085 52.999 53.050 -0.228 0.000 0.699 126 N CB -0.872 37.452 38.487 -0.272 0.000 1.016 126 N HN 0.030 nan 8.380 nan 0.000 0.552 127 F N 0.656 120.585 119.950 -0.034 0.000 2.375 127 F HA 0.460 4.987 4.527 0.000 0.000 0.361 127 F C 1.429 177.316 175.800 0.146 0.000 1.117 127 F CA -0.253 57.745 58.000 -0.004 0.000 1.037 127 F CB 1.225 40.114 39.000 -0.186 0.000 1.192 127 F HN -0.013 nan 8.300 nan 0.000 0.452 128 G N 1.999 111.019 108.800 0.367 0.000 2.468 128 G HA2 -0.028 3.932 3.960 0.000 0.000 0.264 128 G HA3 -0.028 3.932 3.960 0.000 0.000 0.264 128 G C 0.514 175.564 174.900 0.250 0.000 1.460 128 G CA -0.174 45.074 45.100 0.247 0.000 1.060 128 G HN 0.566 nan 8.290 nan 0.000 0.543 129 D N -0.970 119.518 120.400 0.146 0.000 2.149 129 D HA -0.086 4.554 4.640 0.000 0.000 0.198 129 D C 2.224 178.578 176.300 0.090 0.000 0.990 129 D CA 1.040 55.104 54.000 0.107 0.000 0.839 129 D CB 0.065 40.903 40.800 0.063 0.000 0.948 129 D HN 0.430 nan 8.370 nan 0.000 0.460 130 K N -0.581 119.840 120.400 0.036 0.000 2.009 130 K HA -0.206 4.114 4.320 0.000 0.000 0.210 130 K C 1.872 178.417 176.600 -0.092 0.000 1.049 130 K CA 1.228 57.459 56.287 -0.093 0.000 0.929 130 K CB -0.184 32.166 32.500 -0.250 0.000 0.714 130 K HN 0.209 nan 8.250 nan 0.000 0.440 131 Y N 0.206 120.608 120.300 0.171 0.000 2.181 131 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 131 Y C 2.353 178.424 175.900 0.285 0.000 1.146 131 Y CA 1.222 59.461 58.100 0.231 0.000 1.164 131 Y CB -0.563 38.058 38.460 0.269 0.000 0.982 131 Y HN 0.193 nan 8.280 nan 0.000 0.515 132 A N 0.195 123.217 122.820 0.338 0.000 1.972 132 A HA -0.235 4.085 4.320 0.000 0.000 0.219 132 A C 1.937 179.648 177.584 0.212 0.000 1.169 132 A CA 2.021 54.208 52.037 0.250 0.000 0.635 132 A CB -0.932 18.161 19.000 0.155 0.000 0.810 132 A HN 0.632 nan 8.150 nan 0.000 0.446 133 N N -0.189 118.596 118.700 0.142 0.000 2.216 133 N HA 0.012 4.752 4.740 0.000 0.000 0.183 133 N C 1.966 177.516 175.510 0.067 0.000 1.017 133 N CA 0.827 53.926 53.050 0.082 0.000 0.861 133 N CB -0.207 38.300 38.487 0.034 0.000 0.986 133 N HN 0.488 nan 8.380 nan 0.000 0.428 134 A N 0.573 123.430 122.820 0.063 0.000 1.877 134 A HA -0.138 4.183 4.320 0.000 0.000 0.216 134 A C 1.616 179.165 177.584 -0.059 0.000 1.186 134 A CA 1.056 53.074 52.037 -0.031 0.000 0.620 134 A CB -1.040 17.921 19.000 -0.065 0.000 0.822 134 A HN 0.422 nan 8.150 nan 0.000 0.443 135 W N -0.226 121.092 121.300 0.029 0.000 2.374 135 W HA -0.026 4.634 4.660 -0.000 0.000 0.288 135 W C 2.657 179.179 176.519 0.005 0.000 1.218 135 W CA 1.403 58.760 57.345 0.020 0.000 1.245 135 W CB -0.092 29.389 29.460 0.035 0.000 1.126 135 W HN 0.404 nan 8.180 nan 0.000 0.545 136 A N 0.037 122.973 122.820 0.193 0.000 1.969 136 A HA -0.161 4.159 4.320 0.000 0.000 0.218 136 A C 1.902 179.514 177.584 0.047 0.000 1.169 136 A CA 1.400 53.506 52.037 0.115 0.000 0.635 136 A CB -0.464 18.588 19.000 0.086 0.000 0.810 136 A HN 0.278 nan 8.150 nan 0.000 0.445 137 K N -0.944 119.456 120.400 0.000 0.000 2.103 137 K HA -0.046 4.274 4.320 0.000 0.000 0.204 137 K C 1.857 178.402 176.600 -0.092 0.000 1.052 137 K CA 1.151 57.408 56.287 -0.049 0.000 0.945 137 K CB -0.253 32.205 32.500 -0.072 0.000 0.722 137 K HN 0.408 nan 8.250 nan 0.000 0.443 138 L N 0.892 122.039 121.223 -0.127 0.000 2.072 138 L HA -0.109 4.231 4.340 0.000 0.000 0.205 138 L C 1.915 178.709 176.870 -0.127 0.000 1.079 138 L CA 1.429 56.151 54.840 -0.196 0.000 0.752 138 L CB -0.291 41.588 42.059 -0.301 0.000 0.906 138 L HN -0.147 nan 8.230 nan 0.000 0.436 139 V N 0.371 120.296 119.914 0.018 0.000 2.568 139 V HA -0.273 3.847 4.120 0.000 0.000 0.253 139 V C 2.778 178.904 176.094 0.053 0.000 1.072 139 V CA 1.434 63.807 62.300 0.122 0.000 1.084 139 V CB -1.472 30.466 31.823 0.193 0.000 0.676 139 V HN 0.604 nan 8.190 nan 0.000 0.469 140 A N -0.204 122.613 122.820 -0.006 0.000 1.969 140 A HA -0.104 4.216 4.320 0.000 0.000 0.218 140 A C 2.350 179.879 177.584 -0.093 0.000 1.169 140 A CA 1.695 53.714 52.037 -0.031 0.000 0.635 140 A CB -0.460 18.523 19.000 -0.029 0.000 0.810 140 A HN 0.364 nan 8.150 nan 0.000 0.445 141 V N -0.276 119.551 119.914 -0.146 0.000 2.427 141 V HA -0.210 3.910 4.120 0.000 0.000 0.248 141 V C 2.523 178.475 176.094 -0.236 0.000 1.051 141 V CA 1.951 64.132 62.300 -0.198 0.000 1.048 141 V CB -0.756 30.909 31.823 -0.264 0.000 0.666 141 V HN 0.379 nan 8.190 nan 0.000 0.456 142 V N -0.478 119.266 119.914 -0.283 0.000 2.427 142 V HA -0.278 3.842 4.120 0.000 0.000 0.248 142 V C 2.410 178.277 176.094 -0.379 0.000 1.051 142 V CA 1.774 63.849 62.300 -0.375 0.000 1.048 142 V CB -0.773 30.756 31.823 -0.489 0.000 0.666 142 V HN 0.553 nan 8.190 nan 0.000 0.456 143 Q N 0.046 119.691 119.800 -0.259 0.000 2.170 143 Q HA -0.136 4.205 4.340 0.000 0.000 0.203 143 Q C 2.368 178.289 176.000 -0.132 0.000 0.976 143 Q CA 1.567 57.263 55.803 -0.178 0.000 0.858 143 Q CB -0.391 28.322 28.738 -0.041 0.000 0.907 143 Q HN 0.678 nan 8.270 nan 0.000 0.433 144 A N 0.617 123.365 122.820 -0.119 0.000 2.070 144 A HA -0.048 4.273 4.320 0.000 0.000 0.220 144 A C 2.060 179.592 177.584 -0.086 0.000 1.159 144 A CA 1.451 53.437 52.037 -0.085 0.000 0.656 144 A CB -0.336 18.617 19.000 -0.078 0.000 0.800 144 A HN 0.374 nan 8.150 nan 0.000 0.453 145 A N -1.140 121.605 122.820 -0.125 0.000 2.147 145 A HA 0.509 4.829 4.320 0.000 0.000 0.211 145 A C 1.000 178.527 177.584 -0.096 0.000 1.160 145 A CA -0.092 51.883 52.037 -0.104 0.000 0.781 145 A CB -0.119 18.809 19.000 -0.120 0.000 0.842 145 A HN 0.409 nan 8.150 nan 0.000 0.475 146 L N 0.000 121.149 121.223 -0.124 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 146 L CB 0.000 41.974 42.059 -0.143 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502