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 2omo_1_H DATA FIRST_RESID -1 DATA SEQUENCE GHXYVTIVYA SVKTDKTEAF KEATRXNHEQ SIREPGNXRF DILQSADDPT DATA SEQUENCE RFVLYEAYKT RKDAAAHKET AHYLTWRDTV ADWXAEPRKG VIYGGLYPT 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.912 174.900 0.020 0.000 0.946 -1 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 3 V N 4.995 124.704 119.914 -0.342 0.000 2.588 3 V HA 0.642 4.761 4.120 -0.001 0.000 0.304 3 V C -0.645 175.264 176.094 -0.307 0.000 1.042 3 V CA -0.646 61.478 62.300 -0.293 0.000 0.877 3 V CB 2.177 33.806 31.823 -0.322 0.000 0.996 3 V HN 0.784 nan 8.190 nan 0.000 0.425 4 T N 5.686 120.109 114.554 -0.219 0.000 2.786 4 T HA 0.612 4.961 4.350 -0.001 0.000 0.283 4 T C -0.269 174.341 174.700 -0.149 0.000 0.992 4 T CA -0.173 61.861 62.100 -0.109 0.000 0.954 4 T CB 0.924 69.787 68.868 -0.008 0.000 0.934 4 T HN 0.410 nan 8.240 nan 0.000 0.440 5 I N 3.505 124.058 120.570 -0.030 0.000 2.304 5 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 5 I C -0.252 175.738 176.117 -0.212 0.000 1.018 5 I CA -0.860 60.357 61.300 -0.138 0.000 1.260 5 I CB 1.131 39.085 38.000 -0.078 0.000 1.390 5 I HN 0.244 nan 8.210 nan 0.000 0.475 6 V N 7.364 127.130 119.914 -0.247 0.000 2.398 6 V HA 0.281 4.401 4.120 -0.001 0.000 0.286 6 V C -0.692 175.298 176.094 -0.174 0.000 1.026 6 V CA -0.614 61.633 62.300 -0.088 0.000 0.868 6 V CB 0.966 32.820 31.823 0.052 0.000 0.982 6 V HN 0.389 nan 8.190 nan 0.000 0.443 7 Y N 2.928 123.334 120.300 0.176 0.000 2.331 7 Y HA 0.703 5.252 4.550 -0.001 0.000 0.338 7 Y C 0.448 176.458 175.900 0.184 0.000 0.976 7 Y CA -0.504 57.696 58.100 0.166 0.000 1.137 7 Y CB 1.723 40.255 38.460 0.121 0.000 1.172 7 Y HN 0.696 nan 8.280 nan 0.000 0.478 8 A N 2.310 125.322 122.820 0.320 0.000 2.330 8 A HA 0.601 4.920 4.320 -0.001 0.000 0.313 8 A C -0.570 177.104 177.584 0.150 0.000 1.124 8 A CA -0.729 51.438 52.037 0.217 0.000 0.774 8 A CB 1.157 20.273 19.000 0.193 0.000 1.198 8 A HN 0.538 nan 8.150 nan 0.000 0.465 9 S N 2.198 117.953 115.700 0.091 0.000 2.422 9 S HA 0.548 5.017 4.470 -0.001 0.000 0.308 9 S C -0.407 174.196 174.600 0.005 0.000 1.097 9 S CA -0.358 57.879 58.200 0.062 0.000 1.099 9 S CB 0.144 63.379 63.200 0.057 0.000 0.976 9 S HN 0.658 nan 8.310 nan 0.000 0.471 10 V N 6.192 126.110 119.914 0.008 0.000 2.532 10 V HA 0.401 4.521 4.120 -0.001 0.000 0.295 10 V C 0.305 176.414 176.094 0.026 0.000 1.041 10 V CA -0.988 61.287 62.300 -0.042 0.000 0.926 10 V CB 1.644 33.383 31.823 -0.141 0.000 0.992 10 V HN 0.815 nan 8.190 nan 0.000 0.457 11 K N 1.801 122.220 120.400 0.031 0.000 2.469 11 K HA 0.071 4.390 4.320 -0.001 0.000 0.274 11 K C 1.252 177.857 176.600 0.007 0.000 0.983 11 K CA 0.185 56.487 56.287 0.024 0.000 0.974 11 K CB 0.330 32.848 32.500 0.030 0.000 0.913 11 K HN 0.771 nan 8.250 nan 0.000 0.493 12 T N 1.384 115.941 114.554 0.006 0.000 2.720 12 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 12 T C 1.015 175.708 174.700 -0.012 0.000 1.037 12 T CA 1.892 63.996 62.100 0.006 0.000 1.144 12 T CB -0.224 68.646 68.868 0.004 0.000 0.864 12 T HN 0.748 nan 8.240 nan 0.000 0.444 13 D N -0.096 120.278 120.400 -0.043 0.000 2.336 13 D HA 0.059 4.698 4.640 -0.001 0.000 0.228 13 D C 1.065 177.273 176.300 -0.154 0.000 1.120 13 D CA 0.127 54.083 54.000 -0.074 0.000 0.839 13 D CB 0.069 40.827 40.800 -0.069 0.000 0.932 13 D HN 0.087 nan 8.370 nan 0.000 0.509 14 K N -0.317 119.980 120.400 -0.173 0.000 2.413 14 K HA 0.104 4.423 4.320 -0.001 0.000 0.204 14 K C 1.684 178.174 176.600 -0.183 0.000 1.041 14 K CA 0.463 56.537 56.287 -0.356 0.000 1.082 14 K CB 0.148 32.401 32.500 -0.412 0.000 0.871 14 K HN 0.298 nan 8.250 nan 0.000 0.535 15 T N -1.448 113.095 114.554 -0.019 0.000 2.746 15 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 15 T C 1.556 176.319 174.700 0.104 0.000 1.039 15 T CA 1.162 63.343 62.100 0.135 0.000 1.142 15 T CB -0.040 68.994 68.868 0.276 0.000 0.866 15 T HN 0.229 nan 8.240 nan 0.000 0.444 16 E N 1.506 121.720 120.200 0.024 0.000 2.072 16 E HA 0.046 4.395 4.350 -0.001 0.000 0.191 16 E C 2.669 179.253 176.600 -0.026 0.000 0.985 16 E CA 0.946 57.357 56.400 0.017 0.000 0.801 16 E CB -0.342 29.354 29.700 -0.006 0.000 0.750 16 E HN 0.692 nan 8.360 nan 0.000 0.452 17 A N 0.970 123.702 122.820 -0.147 0.000 1.930 17 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 17 A C 1.941 179.537 177.584 0.019 0.000 1.175 17 A CA 0.881 52.791 52.037 -0.212 0.000 0.627 17 A CB -0.645 17.920 19.000 -0.725 0.000 0.815 17 A HN 0.305 nan 8.150 nan 0.000 0.443 18 F N 0.824 120.709 119.950 -0.109 0.000 2.102 18 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 18 F C 2.200 178.007 175.800 0.011 0.000 1.105 18 F CA 2.215 60.261 58.000 0.076 0.000 1.239 18 F CB -0.160 38.747 39.000 -0.156 0.000 0.991 18 F HN 0.217 nan 8.300 nan 0.000 0.474 19 K N 0.022 120.394 120.400 -0.046 0.000 2.063 19 K HA -0.277 4.043 4.320 -0.001 0.000 0.208 19 K C 2.145 178.725 176.600 -0.035 0.000 1.048 19 K CA 1.904 58.154 56.287 -0.062 0.000 0.928 19 K CB -0.293 32.252 32.500 0.076 0.000 0.713 19 K HN 0.277 nan 8.250 nan 0.000 0.442 20 E N 0.417 120.627 120.200 0.017 0.000 2.047 20 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 20 E C 1.677 178.320 176.600 0.072 0.000 0.987 20 E CA 1.525 57.953 56.400 0.046 0.000 0.799 20 E CB -0.265 29.468 29.700 0.055 0.000 0.752 20 E HN 0.383 nan 8.360 nan 0.000 0.449 21 A N -0.419 122.468 122.820 0.112 0.000 1.940 21 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 21 A C 2.415 180.136 177.584 0.229 0.000 1.176 21 A CA 2.199 54.331 52.037 0.158 0.000 0.631 21 A CB -1.022 18.065 19.000 0.146 0.000 0.814 21 A HN 0.377 nan 8.150 nan 0.000 0.446 22 T N -0.697 113.904 114.554 0.079 0.000 2.904 22 T HA 0.004 4.353 4.350 -0.001 0.000 0.267 22 T C 1.268 176.003 174.700 0.058 0.000 1.059 22 T CA 0.690 62.827 62.100 0.062 0.000 1.137 22 T CB -0.232 68.483 68.868 -0.254 0.000 0.879 22 T HN 0.585 nan 8.240 nan 0.000 0.467 26 H N 1.464 120.439 119.070 -0.158 0.000 2.319 26 H HA 0.093 4.648 4.556 -0.001 0.000 0.297 26 H C 1.377 176.565 175.328 -0.234 0.000 1.097 26 H CA 2.666 58.623 56.048 -0.151 0.000 1.285 26 H CB 0.032 29.832 29.762 0.063 0.000 1.368 26 H HN 0.414 nan 8.280 nan 0.000 0.495 27 E N -0.518 119.561 120.200 -0.201 0.000 2.153 27 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 27 E C 2.205 178.593 176.600 -0.353 0.000 0.988 27 E CA 1.014 57.266 56.400 -0.247 0.000 0.811 27 E CB 0.116 29.776 29.700 -0.067 0.000 0.746 27 E HN 0.585 nan 8.360 nan 0.000 0.466 28 Q N -0.190 119.338 119.800 -0.453 0.000 2.163 28 Q HA 0.043 4.382 4.340 -0.001 0.000 0.198 28 Q C 2.228 177.813 176.000 -0.692 0.000 0.954 28 Q CA 0.726 56.138 55.803 -0.652 0.000 0.851 28 Q CB 0.027 28.138 28.738 -1.044 0.000 0.928 28 Q HN 0.080 nan 8.270 nan 0.000 0.459 29 S N 1.504 116.775 115.700 -0.715 0.000 2.406 29 S HA -0.044 4.425 4.470 -0.001 0.000 0.228 29 S C 1.969 176.310 174.600 -0.433 0.000 1.020 29 S CA 0.779 58.637 58.200 -0.571 0.000 0.965 29 S CB -0.241 62.098 63.200 -1.435 0.000 0.798 29 S HN 0.569 nan 8.310 nan 0.000 0.488 30 I N -0.432 119.852 120.570 -0.477 0.000 2.916 30 I HA 0.011 4.180 4.170 -0.001 0.000 0.267 30 I C 1.763 177.759 176.117 -0.203 0.000 1.263 30 I CA 1.085 62.196 61.300 -0.314 0.000 1.471 30 I CB -0.241 37.542 38.000 -0.362 0.000 1.089 30 I HN 0.066 nan 8.210 nan 0.000 0.468 31 R N 1.330 121.710 120.500 -0.200 0.000 2.280 31 R HA 0.199 4.538 4.340 -0.001 0.000 0.195 31 R C 0.126 176.395 176.300 -0.052 0.000 0.935 31 R CA -0.025 56.004 56.100 -0.119 0.000 1.033 31 R CB -0.031 30.190 30.300 -0.132 0.000 0.964 31 R HN 0.524 nan 8.270 nan 0.000 0.489 32 E N 2.493 122.682 120.200 -0.019 0.000 2.415 32 E HA 0.043 4.392 4.350 -0.001 0.000 0.263 32 E C -2.314 174.337 176.600 0.085 0.000 0.995 32 E CA -1.854 54.595 56.400 0.083 0.000 0.915 32 E CB 0.269 30.099 29.700 0.217 0.000 0.951 32 E HN -0.085 nan 8.360 nan 0.000 0.449 33 P HA -0.051 nan 4.420 nan 0.000 0.261 33 P C 0.601 177.978 177.300 0.128 0.000 1.183 33 P CA 0.891 64.035 63.100 0.073 0.000 0.761 33 P CB 0.468 32.201 31.700 0.055 0.000 0.785 34 G N 1.845 110.705 108.800 0.101 0.000 2.176 34 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.253 34 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.253 34 G C 0.546 175.514 174.900 0.112 0.000 0.979 34 G CA -0.145 45.036 45.100 0.134 0.000 0.641 34 G HN 0.692 nan 8.290 nan 0.000 0.530 38 F N 1.185 121.114 119.950 -0.035 0.000 2.577 38 F HA 0.352 4.878 4.527 -0.001 0.000 0.359 38 F C -0.841 175.064 175.800 0.174 0.000 1.535 38 F CA -0.542 57.452 58.000 -0.009 0.000 1.093 38 F CB 0.756 39.692 39.000 -0.107 0.000 1.613 38 F HN 0.409 nan 8.300 nan 0.000 0.558 39 D N 2.575 123.063 120.400 0.147 0.000 2.382 39 D HA 0.237 4.876 4.640 -0.001 0.000 0.245 39 D C 0.074 176.401 176.300 0.045 0.000 1.120 39 D CA 0.467 54.532 54.000 0.109 0.000 0.890 39 D CB 1.491 42.325 40.800 0.058 0.000 1.201 39 D HN 0.038 nan 8.370 nan 0.000 0.433 40 I N 2.984 123.566 120.570 0.020 0.000 2.389 40 I HA 0.343 4.512 4.170 -0.001 0.000 0.288 40 I C -0.079 176.099 176.117 0.102 0.000 0.999 40 I CA -0.483 60.857 61.300 0.068 0.000 1.129 40 I CB 0.820 38.848 38.000 0.048 0.000 1.288 40 I HN 0.144 nan 8.210 nan 0.000 0.444 41 L N 5.310 126.636 121.223 0.172 0.000 2.370 41 L HA 0.560 4.899 4.340 -0.001 0.000 0.266 41 L C -0.312 176.670 176.870 0.187 0.000 1.002 41 L CA -0.680 54.234 54.840 0.123 0.000 0.818 41 L CB 2.595 44.677 42.059 0.038 0.000 1.325 41 L HN 0.532 nan 8.230 nan 0.000 0.418 42 Q N 1.457 121.280 119.800 0.039 0.000 2.333 42 Q HA 0.332 4.671 4.340 -0.001 0.000 0.267 42 Q C -0.638 175.246 176.000 -0.193 0.000 1.012 42 Q CA -0.432 55.231 55.803 -0.232 0.000 0.824 42 Q CB 2.272 30.873 28.738 -0.229 0.000 1.290 42 Q HN 0.670 nan 8.270 nan 0.000 0.449 43 S N 2.549 118.099 115.700 -0.250 0.000 2.546 43 S HA 0.132 4.601 4.470 -0.001 0.000 0.290 43 S C 0.918 175.444 174.600 -0.123 0.000 1.290 43 S CA 0.555 58.672 58.200 -0.138 0.000 1.069 43 S CB 0.835 63.960 63.200 -0.124 0.000 0.846 43 S HN 0.734 nan 8.310 nan 0.000 0.495 44 A N 4.206 126.982 122.820 -0.074 0.000 2.016 44 A HA 0.026 4.346 4.320 -0.001 0.000 0.217 44 A C 1.744 179.296 177.584 -0.053 0.000 1.162 44 A CA 1.146 53.148 52.037 -0.058 0.000 0.662 44 A CB -0.379 18.597 19.000 -0.041 0.000 0.812 44 A HN 0.887 nan 8.150 nan 0.000 0.450 45 D N -0.235 120.135 120.400 -0.050 0.000 2.183 45 D HA -0.025 4.614 4.640 -0.001 0.000 0.203 45 D C -0.118 176.153 176.300 -0.048 0.000 0.969 45 D CA 1.117 55.093 54.000 -0.041 0.000 0.842 45 D CB 0.123 40.905 40.800 -0.030 0.000 0.957 45 D HN 0.422 nan 8.370 nan 0.000 0.484 46 D N -0.961 119.397 120.400 -0.070 0.000 2.613 46 D HA 0.092 4.731 4.640 -0.001 0.000 0.230 46 D C -2.239 173.980 176.300 -0.136 0.000 1.365 46 D CA -1.622 52.333 54.000 -0.075 0.000 0.976 46 D CB 2.210 42.977 40.800 -0.055 0.000 1.415 46 D HN -0.178 nan 8.370 nan 0.000 0.589 47 P HA -0.044 nan 4.420 nan 0.000 0.237 47 P C 1.002 178.166 177.300 -0.227 0.000 1.178 47 P CA 0.689 63.680 63.100 -0.181 0.000 0.766 47 P CB 0.004 31.662 31.700 -0.070 0.000 0.876 48 T N -3.777 110.707 114.554 -0.116 0.000 3.129 48 T HA 0.131 4.481 4.350 -0.001 0.000 0.251 48 T C 0.923 175.601 174.700 -0.037 0.000 1.117 48 T CA -0.119 61.985 62.100 0.007 0.000 1.034 48 T CB -0.234 68.660 68.868 0.043 0.000 0.968 48 T HN 0.043 nan 8.240 nan 0.000 0.526 49 R N 0.402 120.751 120.500 -0.252 0.000 2.393 49 R HA 0.646 4.985 4.340 -0.001 0.000 0.310 49 R C -1.417 174.670 176.300 -0.355 0.000 0.968 49 R CA -0.559 55.465 56.100 -0.127 0.000 0.867 49 R CB 1.144 31.419 30.300 -0.041 0.000 1.124 49 R HN 0.245 nan 8.270 nan 0.000 0.450 50 F N 0.610 120.608 119.950 0.079 0.000 2.593 50 F HA 0.532 5.059 4.527 -0.001 0.000 0.320 50 F C -0.168 175.720 175.800 0.147 0.000 1.060 50 F CA -1.109 56.980 58.000 0.149 0.000 0.940 50 F CB 2.017 41.198 39.000 0.302 0.000 1.268 50 F HN 0.023 nan 8.300 nan 0.000 0.475 51 V N 2.957 123.047 119.914 0.293 0.000 2.588 51 V HA 0.472 4.591 4.120 -0.001 0.000 0.304 51 V C -1.003 175.157 176.094 0.110 0.000 1.042 51 V CA -0.736 61.623 62.300 0.097 0.000 0.877 51 V CB 2.049 33.845 31.823 -0.045 0.000 0.996 51 V HN 0.437 nan 8.190 nan 0.000 0.425 52 L N 5.038 126.272 121.223 0.017 0.000 2.280 52 L HA 0.448 4.787 4.340 -0.001 0.000 0.287 52 L C -0.752 175.995 176.870 -0.205 0.000 1.023 52 L CA -0.211 54.554 54.840 -0.125 0.000 0.819 52 L CB 0.864 42.791 42.059 -0.220 0.000 1.212 52 L HN 0.645 nan 8.230 nan 0.000 0.420 53 Y N 3.427 123.524 120.300 -0.338 0.000 2.595 53 Y HA 0.400 4.950 4.550 -0.001 0.000 0.336 53 Y C -0.303 175.368 175.900 -0.383 0.000 0.996 53 Y CA -0.505 57.417 58.100 -0.296 0.000 1.260 53 Y CB 0.598 38.935 38.460 -0.205 0.000 1.108 53 Y HN 0.594 nan 8.280 nan 0.000 0.509 54 E N 5.073 124.892 120.200 -0.634 0.000 2.092 54 E HA 0.659 5.008 4.350 -0.001 0.000 0.271 54 E C -1.072 175.298 176.600 -0.383 0.000 0.919 54 E CA -0.800 55.260 56.400 -0.567 0.000 0.760 54 E CB 1.266 30.686 29.700 -0.467 0.000 1.106 54 E HN 0.627 nan 8.360 nan 0.000 0.408 55 A N 3.743 126.313 122.820 -0.416 0.000 2.355 55 A HA 0.690 5.009 4.320 -0.001 0.000 0.317 55 A C -1.540 175.864 177.584 -0.301 0.000 1.094 55 A CA -0.497 51.369 52.037 -0.285 0.000 0.764 55 A CB 0.679 19.495 19.000 -0.307 0.000 1.230 55 A HN 0.575 nan 8.150 nan 0.000 0.448 56 Y N 0.416 120.722 120.300 0.010 0.000 2.553 56 Y HA 0.415 4.964 4.550 -0.001 0.000 0.347 56 Y C 1.227 177.148 175.900 0.035 0.000 1.019 56 Y CA -0.787 57.336 58.100 0.038 0.000 1.032 56 Y CB 2.528 41.021 38.460 0.055 0.000 1.284 56 Y HN 0.804 nan 8.280 nan 0.000 0.466 57 K N 0.128 120.634 120.400 0.177 0.000 2.097 57 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 57 K C 0.172 176.888 176.600 0.193 0.000 1.049 57 K CA 1.719 58.067 56.287 0.101 0.000 0.933 57 K CB 0.069 32.638 32.500 0.115 0.000 0.717 57 K HN 0.815 nan 8.250 nan 0.000 0.442 58 T N -3.912 110.775 114.554 0.222 0.000 2.883 58 T HA 0.261 4.610 4.350 -0.001 0.000 0.296 58 T C 0.457 175.172 174.700 0.025 0.000 1.117 58 T CA -1.011 61.211 62.100 0.203 0.000 1.006 58 T CB 1.801 70.735 68.868 0.110 0.000 1.191 58 T HN 0.138 nan 8.240 nan 0.000 0.508 59 R N 0.749 121.191 120.500 -0.097 0.000 2.105 59 R HA -0.115 4.225 4.340 -0.001 0.000 0.239 59 R C 2.204 178.228 176.300 -0.460 0.000 1.135 59 R CA 1.892 57.638 56.100 -0.591 0.000 0.967 59 R CB -0.281 29.759 30.300 -0.433 0.000 0.861 59 R HN 0.767 nan 8.270 nan 0.000 0.442 60 K N 0.165 120.424 120.400 -0.234 0.000 2.026 60 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 60 K C 1.371 177.845 176.600 -0.209 0.000 1.048 60 K CA 2.046 58.219 56.287 -0.189 0.000 0.929 60 K CB -0.028 32.408 32.500 -0.108 0.000 0.713 60 K HN 0.218 nan 8.250 nan 0.000 0.439 61 D N 0.528 120.828 120.400 -0.166 0.000 2.123 61 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 61 D C 1.847 177.810 176.300 -0.561 0.000 0.992 61 D CA 1.430 55.324 54.000 -0.177 0.000 0.833 61 D CB -0.332 40.508 40.800 0.067 0.000 0.954 61 D HN 0.381 nan 8.370 nan 0.000 0.455 62 A N 1.389 123.753 122.820 -0.759 0.000 1.883 62 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 62 A C 2.384 179.632 177.584 -0.559 0.000 1.186 62 A CA 2.548 53.995 52.037 -0.982 0.000 0.624 62 A CB -0.822 17.810 19.000 -0.614 0.000 0.822 62 A HN 0.256 nan 8.150 nan 0.000 0.444 63 A N -0.248 122.314 122.820 -0.430 0.000 1.940 63 A HA 0.124 4.443 4.320 -0.001 0.000 0.219 63 A C 2.481 179.924 177.584 -0.234 0.000 1.176 63 A CA 2.151 54.017 52.037 -0.285 0.000 0.631 63 A CB -0.984 17.875 19.000 -0.236 0.000 0.814 63 A HN 1.145 nan 8.150 nan 0.000 0.446 64 A N -0.899 121.784 122.820 -0.228 0.000 1.972 64 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 64 A C 1.943 179.436 177.584 -0.151 0.000 1.169 64 A CA 2.069 54.011 52.037 -0.158 0.000 0.635 64 A CB -0.859 18.074 19.000 -0.111 0.000 0.810 64 A HN 0.803 nan 8.150 nan 0.000 0.446 65 H N 0.069 118.964 119.070 -0.292 0.000 2.387 65 H HA -0.054 4.501 4.556 -0.001 0.000 0.299 65 H C 1.681 176.812 175.328 -0.328 0.000 1.099 65 H CA 2.161 58.068 56.048 -0.234 0.000 1.315 65 H CB -0.125 29.519 29.762 -0.197 0.000 1.380 65 H HN 0.432 nan 8.280 nan 0.000 0.513 66 K N -0.069 120.015 120.400 -0.526 0.000 2.486 66 K HA -0.020 4.300 4.320 -0.001 0.000 0.194 66 K C 1.018 177.452 176.600 -0.277 0.000 1.033 66 K CA 0.846 56.686 56.287 -0.745 0.000 1.004 66 K CB 0.305 32.490 32.500 -0.524 0.000 0.798 66 K HN 0.574 nan 8.250 nan 0.000 0.495 67 E N 0.369 120.445 120.200 -0.207 0.000 2.481 67 E HA -0.021 4.329 4.350 -0.001 0.000 0.198 67 E C 0.105 176.642 176.600 -0.105 0.000 1.027 67 E CA 0.066 56.404 56.400 -0.103 0.000 0.900 67 E CB 0.578 30.225 29.700 -0.089 0.000 0.993 67 E HN 0.210 nan 8.360 nan 0.000 0.482 68 T N -1.992 112.443 114.554 -0.198 0.000 2.910 68 T HA 0.427 4.776 4.350 -0.001 0.000 0.293 68 T C 1.307 175.878 174.700 -0.215 0.000 1.015 68 T CA -0.135 61.812 62.100 -0.255 0.000 1.094 68 T CB 1.940 70.451 68.868 -0.596 0.000 0.968 68 T HN -0.016 nan 8.240 nan 0.000 0.521 69 A N 1.964 124.715 122.820 -0.113 0.000 1.908 69 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 69 A C 2.253 179.817 177.584 -0.033 0.000 1.181 69 A CA 1.813 53.825 52.037 -0.041 0.000 0.627 69 A CB -1.272 17.739 19.000 0.018 0.000 0.818 69 A HN 1.087 nan 8.150 nan 0.000 0.445 70 H N -2.905 116.172 119.070 0.013 0.000 2.389 70 H HA -0.188 4.367 4.556 -0.001 0.000 0.299 70 H C 2.107 177.473 175.328 0.064 0.000 1.081 70 H CA 1.680 57.743 56.048 0.025 0.000 1.345 70 H CB -1.039 28.724 29.762 0.001 0.000 1.393 70 H HN 0.569 nan 8.280 nan 0.000 0.520 71 Y N 2.435 122.477 120.300 -0.430 0.000 2.097 71 Y HA -0.168 4.382 4.550 -0.001 0.000 0.282 71 Y C 2.651 178.560 175.900 0.015 0.000 1.152 71 Y CA 1.531 59.491 58.100 -0.234 0.000 1.136 71 Y CB -0.649 37.438 38.460 -0.622 0.000 0.975 71 Y HN 0.080 nan 8.280 nan 0.000 0.498 72 L N -0.746 120.321 121.223 -0.260 0.000 2.083 72 L HA -0.246 4.093 4.340 -0.001 0.000 0.209 72 L C 2.358 179.102 176.870 -0.209 0.000 1.083 72 L CA 1.874 56.550 54.840 -0.274 0.000 0.752 72 L CB -1.008 40.997 42.059 -0.090 0.000 0.899 72 L HN 0.226 nan 8.230 nan 0.000 0.433 73 T N -1.435 113.060 114.554 -0.099 0.000 2.777 73 T HA -0.234 4.115 4.350 -0.001 0.000 0.266 73 T C 1.358 176.018 174.700 -0.068 0.000 1.040 73 T CA 1.435 63.497 62.100 -0.063 0.000 1.141 73 T CB -0.360 68.512 68.868 0.006 0.000 0.868 73 T HN 0.501 nan 8.240 nan 0.000 0.444 74 W N 2.568 123.749 121.300 -0.198 0.000 2.333 74 W HA -0.109 4.550 4.660 -0.001 0.000 0.316 74 W C 2.575 178.934 176.519 -0.265 0.000 1.215 74 W CA 1.274 58.509 57.345 -0.185 0.000 1.278 74 W CB -0.270 29.142 29.460 -0.080 0.000 1.154 74 W HN 0.010 nan 8.180 nan 0.000 0.486 75 R N 0.392 120.761 120.500 -0.217 0.000 2.083 75 R HA -0.209 4.130 4.340 -0.001 0.000 0.237 75 R C 1.746 177.778 176.300 -0.447 0.000 1.137 75 R CA 2.380 58.230 56.100 -0.417 0.000 0.951 75 R CB -0.861 29.165 30.300 -0.456 0.000 0.851 75 R HN 0.125 nan 8.270 nan 0.000 0.434 76 D N -0.446 119.746 120.400 -0.347 0.000 2.117 76 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 76 D C 1.812 177.860 176.300 -0.420 0.000 0.987 76 D CA 1.780 55.595 54.000 -0.308 0.000 0.829 76 D CB -0.460 40.214 40.800 -0.210 0.000 0.961 76 D HN 0.298 nan 8.370 nan 0.000 0.460 77 T N 0.437 114.694 114.554 -0.494 0.000 2.708 77 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 77 T C 2.098 176.040 174.700 -1.264 0.000 1.037 77 T CA 1.631 63.320 62.100 -0.684 0.000 1.146 77 T CB -0.234 68.325 68.868 -0.515 0.000 0.865 77 T HN 0.194 nan 8.240 nan 0.000 0.435 78 V N -0.095 119.115 119.914 -1.174 0.000 3.541 78 V HA 0.448 4.567 4.120 -0.001 0.000 0.267 78 V C 2.478 178.124 176.094 -0.746 0.000 1.213 78 V CA 0.580 62.188 62.300 -1.153 0.000 1.149 78 V CB -1.282 30.066 31.823 -0.792 0.000 0.822 78 V HN 0.379 nan 8.190 nan 0.000 0.462 79 A N 1.188 123.631 122.820 -0.628 0.000 1.884 79 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 79 A C 1.861 179.308 177.584 -0.229 0.000 1.197 79 A CA 2.467 54.295 52.037 -0.348 0.000 0.637 79 A CB -0.866 17.966 19.000 -0.280 0.000 0.827 79 A HN 0.561 nan 8.150 nan 0.000 0.450 80 D N -1.837 118.402 120.400 -0.269 0.000 2.363 80 D HA 0.009 4.648 4.640 -0.001 0.000 0.226 80 D C 0.215 176.626 176.300 0.185 0.000 1.020 80 D CA 0.198 54.170 54.000 -0.046 0.000 0.892 80 D CB 0.006 40.806 40.800 -0.001 0.000 0.900 80 D HN 0.525 nan 8.370 nan 0.000 0.531 84 E N 0.076 120.298 120.200 0.037 0.000 2.423 84 E HA 0.543 4.892 4.350 -0.001 0.000 0.280 84 E C -3.120 173.509 176.600 0.049 0.000 1.030 84 E CA -1.973 54.450 56.400 0.038 0.000 0.812 84 E CB 0.505 30.227 29.700 0.036 0.000 1.313 84 E HN -0.041 nan 8.360 nan 0.000 0.456 85 P HA 0.023 nan 4.420 nan 0.000 0.262 85 P C -0.621 176.738 177.300 0.099 0.000 1.182 85 P CA 0.206 63.345 63.100 0.066 0.000 0.761 85 P CB 0.374 32.109 31.700 0.059 0.000 0.795 86 R N 2.163 122.741 120.500 0.130 0.000 2.694 86 R HA 0.223 4.562 4.340 -0.001 0.000 0.268 86 R C 0.362 176.778 176.300 0.194 0.000 1.061 86 R CA 0.024 56.239 56.100 0.192 0.000 1.133 86 R CB 0.294 30.746 30.300 0.254 0.000 1.020 86 R HN 0.302 nan 8.270 nan 0.000 0.475 87 K N 0.486 121.033 120.400 0.244 0.000 2.376 87 K HA 0.354 4.673 4.320 -0.001 0.000 0.257 87 K C -0.937 175.843 176.600 0.300 0.000 0.939 87 K CA -0.360 56.069 56.287 0.237 0.000 0.809 87 K CB 1.962 34.585 32.500 0.206 0.000 1.121 87 K HN 0.692 nan 8.250 nan 0.000 0.425 88 G N 2.226 111.158 108.800 0.219 0.000 2.343 88 G HA2 0.546 4.505 3.960 -0.001 0.000 0.319 88 G HA3 0.546 4.505 3.960 -0.001 0.000 0.319 88 G C -1.229 173.770 174.900 0.165 0.000 1.126 88 G CA -0.576 44.637 45.100 0.188 0.000 0.889 88 G HN 0.421 nan 8.290 nan 0.000 0.457 89 V N 3.756 123.785 119.914 0.193 0.000 2.409 89 V HA 0.381 4.500 4.120 -0.001 0.000 0.291 89 V C -0.011 176.093 176.094 0.017 0.000 1.020 89 V CA -0.601 61.773 62.300 0.122 0.000 0.848 89 V CB 1.343 33.329 31.823 0.273 0.000 0.990 89 V HN 0.633 nan 8.190 nan 0.000 0.430 90 I N 5.249 125.714 120.570 -0.176 0.000 2.396 90 I HA 0.484 4.654 4.170 -0.001 0.000 0.292 90 I C -0.758 175.084 176.117 -0.459 0.000 0.999 90 I CA -0.169 60.974 61.300 -0.262 0.000 1.310 90 I CB 0.958 38.821 38.000 -0.229 0.000 1.404 90 I HN 0.494 nan 8.210 nan 0.000 0.496 91 Y N 2.644 122.771 120.300 -0.289 0.000 2.576 91 Y HA 0.648 5.197 4.550 -0.001 0.000 0.346 91 Y C 0.525 176.274 175.900 -0.251 0.000 1.018 91 Y CA -1.005 56.976 58.100 -0.198 0.000 1.050 91 Y CB 2.098 40.484 38.460 -0.125 0.000 1.280 91 Y HN 0.527 nan 8.280 nan 0.000 0.474 92 G N -0.068 108.746 108.800 0.025 0.000 2.356 92 G HA2 0.480 4.439 3.960 -0.001 0.000 0.322 92 G HA3 0.480 4.439 3.960 -0.001 0.000 0.322 92 G C -0.406 174.502 174.900 0.012 0.000 1.125 92 G CA -0.728 44.373 45.100 0.003 0.000 0.885 92 G HN 0.869 nan 8.290 nan 0.000 0.467 93 G N 1.224 110.009 108.800 -0.025 0.000 2.356 93 G HA2 0.394 4.353 3.960 -0.001 0.000 0.300 93 G HA3 0.394 4.353 3.960 -0.001 0.000 0.300 93 G C 0.938 175.763 174.900 -0.126 0.000 1.107 93 G CA -0.535 44.535 45.100 -0.051 0.000 0.960 93 G HN 0.552 nan 8.290 nan 0.000 0.418 94 L N 1.853 122.958 121.223 -0.196 0.000 2.072 94 L HA 0.120 4.459 4.340 -0.001 0.000 0.205 94 L C 0.038 176.381 176.870 -0.878 0.000 1.079 94 L CA 0.829 55.358 54.840 -0.519 0.000 0.752 94 L CB -0.200 41.522 42.059 -0.562 0.000 0.906 94 L HN 0.456 nan 8.230 nan 0.000 0.436 95 Y N -0.651 119.656 120.300 0.011 0.000 2.457 95 Y HA 0.431 4.981 4.550 0.000 0.000 0.343 95 Y C -1.925 173.975 175.900 0.000 0.000 0.994 95 Y CA -3.207 54.895 58.100 0.004 0.000 1.031 95 Y CB 0.017 38.480 38.460 0.005 0.000 1.246 95 Y HN -0.095 nan 8.280 nan 0.000 0.449 96 P HA 0.186 nan 4.420 nan 0.000 0.271 96 P C -0.069 177.261 177.300 0.049 0.000 1.218 96 P CA -0.365 62.809 63.100 0.123 0.000 0.780 96 P CB 0.919 32.659 31.700 0.065 0.000 0.901 97 T N 0.000 114.605 114.554 0.085 0.000 3.816 97 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 97 T CA 0.000 62.111 62.100 0.019 0.000 1.349 97 T CB 0.000 68.923 68.868 0.091 0.000 0.612 97 T HN 0.000 nan 8.240 nan 0.000 0.658