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 3b6g_1_H DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.596 176.600 -0.007 0.000 0.988 24 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 24 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 25 K N -0.482 119.915 120.400 -0.006 0.000 2.358 25 K HA 0.191 4.511 4.320 0.001 0.000 0.200 25 K C 1.319 177.915 176.600 -0.006 0.000 1.030 25 K CA -0.379 55.904 56.287 -0.006 0.000 1.097 25 K CB 0.420 32.917 32.500 -0.006 0.000 0.862 25 K HN 0.147 nan 8.250 nan 0.000 0.534 26 R N 1.518 122.015 120.500 -0.005 0.000 2.107 26 R HA 0.057 4.397 4.340 0.001 0.000 0.223 26 R C 0.800 177.097 176.300 -0.005 0.000 1.138 26 R CA 1.281 57.379 56.100 -0.004 0.000 0.900 26 R CB 0.080 30.378 30.300 -0.004 0.000 0.814 26 R HN 0.026 nan 8.270 nan 0.000 0.437 27 R N 1.495 121.991 120.500 -0.005 0.000 2.849 27 R HA 0.021 4.361 4.340 0.001 0.000 0.238 27 R C 0.081 176.376 176.300 -0.007 0.000 1.403 27 R CA 0.308 56.405 56.100 -0.005 0.000 1.303 27 R CB -0.320 29.977 30.300 -0.005 0.000 1.191 27 R HN 0.222 nan 8.270 nan 0.000 0.533 28 K N 1.164 121.559 120.400 -0.008 0.000 3.016 28 K HA 0.128 4.448 4.320 0.001 0.000 0.226 28 K C -0.728 175.866 176.600 -0.009 0.000 1.245 28 K CA 0.022 56.303 56.287 -0.010 0.000 1.174 28 K CB 0.422 32.916 32.500 -0.010 0.000 1.572 28 K HN -0.142 nan 8.250 nan 0.000 0.462 29 T N 2.311 116.860 114.554 -0.009 0.000 2.811 29 T HA 0.235 4.586 4.350 0.001 0.000 0.309 29 T C -0.046 174.647 174.700 -0.012 0.000 1.005 29 T CA -0.481 61.614 62.100 -0.009 0.000 0.955 29 T CB 0.352 69.217 68.868 -0.006 0.000 0.970 29 T HN 0.309 nan 8.240 nan 0.000 0.496 30 R N 2.546 123.036 120.500 -0.015 0.000 2.488 30 R HA 0.016 4.356 4.340 0.001 0.000 0.317 30 R C 0.507 176.793 176.300 -0.023 0.000 0.941 30 R CA 0.028 56.116 56.100 -0.021 0.000 1.076 30 R CB 0.180 30.466 30.300 -0.024 0.000 0.917 30 R HN 0.316 nan 8.270 nan 0.000 0.407 31 K N 3.858 124.244 120.400 -0.024 0.000 2.518 31 K HA 0.006 4.327 4.320 0.001 0.000 0.244 31 K C -0.390 176.188 176.600 -0.037 0.000 1.232 31 K CA -0.223 56.050 56.287 -0.024 0.000 1.189 31 K CB 0.005 32.497 32.500 -0.015 0.000 1.737 31 K HN 0.476 nan 8.250 nan 0.000 0.333 32 E N 0.276 120.445 120.200 -0.053 0.000 2.392 32 E HA 0.139 4.489 4.350 0.001 0.000 0.264 32 E C -0.174 176.354 176.600 -0.120 0.000 1.024 32 E CA -0.364 55.987 56.400 -0.082 0.000 0.903 32 E CB 0.937 30.582 29.700 -0.092 0.000 0.963 32 E HN 0.371 nan 8.360 nan 0.000 0.432 33 S N 2.020 117.635 115.700 -0.141 0.000 3.331 33 S HA 0.319 4.789 4.470 0.001 0.000 0.316 33 S C -0.209 174.234 174.600 -0.261 0.000 1.104 33 S CA -0.767 57.341 58.200 -0.155 0.000 0.977 33 S CB 0.186 63.379 63.200 -0.011 0.000 1.370 33 S HN 0.641 nan 8.310 nan 0.000 0.731 34 Y N -0.236 120.163 120.300 0.165 0.000 2.563 34 Y HA 0.552 5.103 4.550 0.000 0.000 0.250 34 Y C 2.355 178.376 175.900 0.201 0.000 1.126 34 Y CA -0.130 58.158 58.100 0.315 0.000 1.231 34 Y CB 0.063 38.656 38.460 0.222 0.000 1.288 34 Y HN 0.752 nan 8.280 nan 0.000 0.537 35 A N 1.458 124.392 122.820 0.191 0.000 1.915 35 A HA -0.275 4.046 4.320 0.001 0.000 0.220 35 A C 2.061 179.677 177.584 0.054 0.000 1.198 35 A CA 2.606 54.711 52.037 0.114 0.000 0.647 35 A CB -1.128 17.903 19.000 0.051 0.000 0.825 35 A HN 0.629 nan 8.150 nan 0.000 0.456 36 I N -4.289 116.203 120.570 -0.129 0.000 2.493 36 I HA -0.188 3.982 4.170 0.001 0.000 0.254 36 I C 2.185 178.185 176.117 -0.195 0.000 1.160 36 I CA 1.520 62.671 61.300 -0.248 0.000 1.445 36 I CB -0.565 37.159 38.000 -0.460 0.000 1.086 36 I HN 0.351 nan 8.210 nan 0.000 0.433 37 Y N 0.721 121.099 120.300 0.129 0.000 2.397 37 Y HA 0.105 4.655 4.550 0.001 0.000 0.292 37 Y C 2.595 178.572 175.900 0.128 0.000 1.115 37 Y CA 0.426 58.605 58.100 0.131 0.000 1.208 37 Y CB -0.450 38.107 38.460 0.162 0.000 1.046 37 Y HN -0.079 nan 8.280 nan 0.000 0.552 38 V N -0.667 119.415 119.914 0.279 0.000 2.358 38 V HA -0.313 3.807 4.120 0.001 0.000 0.246 38 V C 1.925 178.102 176.094 0.139 0.000 1.047 38 V CA 1.856 64.267 62.300 0.185 0.000 1.035 38 V CB -0.707 31.222 31.823 0.177 0.000 0.658 38 V HN 0.428 nan 8.190 nan 0.000 0.452 39 Y N 0.719 121.047 120.300 0.047 0.000 2.242 39 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 39 Y C 2.537 178.452 175.900 0.026 0.000 1.137 39 Y CA 1.683 59.797 58.100 0.023 0.000 1.181 39 Y CB -0.035 38.426 38.460 0.002 0.000 0.989 39 Y HN 0.131 nan 8.280 nan 0.000 0.527 40 K N -0.627 119.898 120.400 0.209 0.000 2.001 40 K HA -0.209 4.111 4.320 0.001 0.000 0.214 40 K C 1.828 178.460 176.600 0.054 0.000 1.050 40 K CA 2.167 58.537 56.287 0.139 0.000 0.934 40 K CB -0.560 32.030 32.500 0.150 0.000 0.718 40 K HN 0.167 nan 8.250 nan 0.000 0.443 41 V N 1.745 121.688 119.914 0.048 0.000 2.626 41 V HA -0.207 3.914 4.120 0.001 0.000 0.252 41 V C 2.175 178.228 176.094 -0.067 0.000 1.067 41 V CA 1.160 63.459 62.300 -0.002 0.000 1.081 41 V CB -0.490 31.340 31.823 0.011 0.000 0.686 41 V HN 0.290 nan 8.190 nan 0.000 0.468 42 L N 0.547 121.708 121.223 -0.103 0.000 2.043 42 L HA -0.194 4.146 4.340 0.001 0.000 0.212 42 L C 2.416 179.182 176.870 -0.173 0.000 1.075 42 L CA 2.059 56.791 54.840 -0.180 0.000 0.752 42 L CB -0.656 41.203 42.059 -0.333 0.000 0.891 42 L HN 0.166 nan 8.230 nan 0.000 0.432 43 K N -0.506 119.797 120.400 -0.163 0.000 2.116 43 K HA -0.077 4.244 4.320 0.001 0.000 0.203 43 K C 1.971 178.538 176.600 -0.056 0.000 1.052 43 K CA 1.178 57.407 56.287 -0.097 0.000 0.952 43 K CB -0.376 32.098 32.500 -0.044 0.000 0.729 43 K HN 0.557 nan 8.250 nan 0.000 0.446 44 Q N 1.024 120.793 119.800 -0.052 0.000 2.591 44 Q HA -0.075 4.266 4.340 0.001 0.000 0.219 44 Q C 1.463 177.415 176.000 -0.081 0.000 0.981 44 Q CA 0.711 56.488 55.803 -0.044 0.000 0.945 44 Q CB 0.016 28.738 28.738 -0.027 0.000 0.985 44 Q HN 0.248 nan 8.270 nan 0.000 0.542 45 V N -5.824 114.008 119.914 -0.137 0.000 3.155 45 V HA 0.143 4.263 4.120 0.001 0.000 0.225 45 V C 0.230 176.181 176.094 -0.239 0.000 1.462 45 V CA -0.255 61.895 62.300 -0.250 0.000 1.270 45 V CB 0.445 32.014 31.823 -0.423 0.000 1.112 45 V HN 0.122 nan 8.190 nan 0.000 0.479 46 H N 1.639 120.674 119.070 -0.059 0.000 2.423 46 H HA 0.499 5.055 4.556 0.001 0.000 0.237 46 H C -2.396 172.886 175.328 -0.075 0.000 1.391 46 H CA -2.345 53.666 56.048 -0.062 0.000 1.453 46 H CB 1.170 30.890 29.762 -0.071 0.000 1.484 46 H HN 0.290 nan 8.280 nan 0.000 0.505 47 P HA -0.084 nan 4.420 nan 0.000 0.219 47 P C 0.997 178.303 177.300 0.011 0.000 1.150 47 P CA 1.022 64.130 63.100 0.013 0.000 0.814 47 P CB 0.698 32.411 31.700 0.021 0.000 0.787 48 D N -1.659 118.752 120.400 0.018 0.000 2.333 48 D HA 0.012 4.652 4.640 0.001 0.000 0.208 48 D C 0.435 176.733 176.300 -0.004 0.000 0.984 48 D CA 0.847 54.852 54.000 0.009 0.000 0.873 48 D CB -0.280 40.523 40.800 0.004 0.000 0.935 48 D HN 0.149 nan 8.370 nan 0.000 0.521 49 T N 0.436 114.980 114.554 -0.017 0.000 2.889 49 T HA 0.492 4.842 4.350 0.001 0.000 0.291 49 T C 0.619 175.289 174.700 -0.050 0.000 0.995 49 T CA -0.504 61.575 62.100 -0.036 0.000 1.092 49 T CB 1.938 70.769 68.868 -0.061 0.000 0.954 49 T HN -0.013 nan 8.240 nan 0.000 0.506 50 G N 1.007 109.795 108.800 -0.021 0.000 2.568 50 G HA2 0.745 4.705 3.960 0.001 0.000 0.293 50 G HA3 0.745 4.705 3.960 0.001 0.000 0.293 50 G C -1.122 173.777 174.900 -0.001 0.000 1.347 50 G CA -0.650 44.455 45.100 0.009 0.000 1.039 50 G HN 0.792 nan 8.290 nan 0.000 0.523 51 I N 0.112 120.726 120.570 0.073 0.000 2.627 51 I HA 0.345 4.515 4.170 0.001 0.000 0.288 51 I C 0.138 176.312 176.117 0.096 0.000 1.202 51 I CA -0.675 60.665 61.300 0.067 0.000 1.050 51 I CB 1.791 39.828 38.000 0.061 0.000 1.264 51 I HN 0.664 nan 8.210 nan 0.000 0.429 52 S N 4.123 119.858 115.700 0.059 0.000 2.593 52 S HA 0.235 4.706 4.470 0.001 0.000 0.269 52 S C 0.963 175.596 174.600 0.055 0.000 1.334 52 S CA -0.236 57.995 58.200 0.052 0.000 1.015 52 S CB 1.638 64.859 63.200 0.034 0.000 0.912 52 S HN 0.692 nan 8.310 nan 0.000 0.541 53 S N 1.316 117.043 115.700 0.046 0.000 2.382 53 S HA -0.088 4.382 4.470 0.001 0.000 0.228 53 S C 1.816 176.441 174.600 0.042 0.000 1.027 53 S CA 1.138 59.364 58.200 0.043 0.000 0.991 53 S CB -0.346 62.872 63.200 0.029 0.000 0.823 53 S HN 0.712 nan 8.310 nan 0.000 0.469 54 K N 1.308 121.729 120.400 0.036 0.000 2.001 54 K HA 0.006 4.326 4.320 0.001 0.000 0.208 54 K C 2.424 179.047 176.600 0.038 0.000 1.048 54 K CA 1.248 57.556 56.287 0.034 0.000 0.932 54 K CB -0.346 32.169 32.500 0.027 0.000 0.715 54 K HN 0.321 nan 8.250 nan 0.000 0.437 55 A N 1.215 124.056 122.820 0.035 0.000 2.019 55 A HA -0.185 4.135 4.320 0.001 0.000 0.219 55 A C 2.071 179.681 177.584 0.043 0.000 1.164 55 A CA 1.484 53.540 52.037 0.032 0.000 0.644 55 A CB -0.403 18.610 19.000 0.022 0.000 0.805 55 A HN 0.313 nan 8.150 nan 0.000 0.449 56 M N -0.330 119.304 119.600 0.057 0.000 2.086 56 M HA -0.055 4.425 4.480 0.001 0.000 0.261 56 M C 2.128 178.478 176.300 0.084 0.000 1.067 56 M CA 2.318 57.664 55.300 0.076 0.000 1.116 56 M CB -0.871 31.782 32.600 0.089 0.000 1.348 56 M HN 0.236 nan 8.290 nan 0.000 0.407 57 S N 0.487 116.231 115.700 0.073 0.000 2.353 57 S HA -0.118 4.352 4.470 0.001 0.000 0.222 57 S C 1.884 176.540 174.600 0.093 0.000 1.035 57 S CA 1.691 59.939 58.200 0.080 0.000 1.025 57 S CB -0.478 62.759 63.200 0.062 0.000 0.902 57 S HN 0.580 nan 8.310 nan 0.000 0.440 58 I N 1.724 122.341 120.570 0.079 0.000 2.113 58 I HA -0.240 3.930 4.170 0.001 0.000 0.242 58 I C 2.196 178.387 176.117 0.124 0.000 1.057 58 I CA 1.645 62.999 61.300 0.089 0.000 1.314 58 I CB -1.258 36.778 38.000 0.061 0.000 1.022 58 I HN 0.387 nan 8.210 nan 0.000 0.408 59 M N -0.084 119.573 119.600 0.096 0.000 2.549 59 M HA -0.139 4.341 4.480 0.001 0.000 0.260 59 M C 1.649 178.055 176.300 0.177 0.000 1.076 59 M CA 1.129 56.487 55.300 0.097 0.000 1.090 59 M CB -1.602 31.021 32.600 0.039 0.000 1.418 59 M HN 0.337 nan 8.290 nan 0.000 0.486 60 N N -0.367 118.442 118.700 0.182 0.000 2.415 60 N HA 0.051 4.791 4.740 0.001 0.000 0.174 60 N C 1.460 177.097 175.510 0.213 0.000 1.048 60 N CA 0.570 53.757 53.050 0.229 0.000 0.895 60 N CB 0.313 38.928 38.487 0.214 0.000 1.036 60 N HN 0.042 nan 8.380 nan 0.000 0.449 61 S N -0.107 115.697 115.700 0.174 0.000 2.368 61 S HA -0.063 4.407 4.470 0.001 0.000 0.224 61 S C 1.556 176.240 174.600 0.141 0.000 1.029 61 S CA 0.777 59.062 58.200 0.141 0.000 0.988 61 S CB -0.435 62.836 63.200 0.118 0.000 0.838 61 S HN 0.498 nan 8.310 nan 0.000 0.462 62 F N 2.594 122.565 119.950 0.034 0.000 2.095 62 F HA -0.168 4.359 4.527 0.001 0.000 0.298 62 F C 2.010 177.803 175.800 -0.013 0.000 1.104 62 F CA 1.314 59.320 58.000 0.010 0.000 1.232 62 F CB -0.410 38.589 39.000 -0.001 0.000 0.987 62 F HN -0.020 nan 8.300 nan 0.000 0.475 63 V N 0.883 120.849 119.914 0.087 0.000 2.358 63 V HA -0.282 3.838 4.120 0.001 0.000 0.246 63 V C 2.265 178.246 176.094 -0.187 0.000 1.047 63 V CA 1.994 64.193 62.300 -0.170 0.000 1.035 63 V CB -1.008 30.584 31.823 -0.385 0.000 0.658 63 V HN 0.392 nan 8.190 nan 0.000 0.452 64 N N 0.373 119.074 118.700 0.002 0.000 2.104 64 N HA -0.220 4.520 4.740 0.001 0.000 0.190 64 N C 1.674 177.237 175.510 0.088 0.000 1.024 64 N CA 2.101 55.240 53.050 0.148 0.000 0.853 64 N CB -0.301 38.300 38.487 0.190 0.000 1.008 64 N HN 0.613 nan 8.380 nan 0.000 0.424 65 D N 0.148 120.521 120.400 -0.045 0.000 2.077 65 D HA -0.085 4.555 4.640 0.001 0.000 0.193 65 D C 1.944 178.139 176.300 -0.174 0.000 0.989 65 D CA 1.019 54.955 54.000 -0.106 0.000 0.831 65 D CB 0.052 40.760 40.800 -0.154 0.000 0.979 65 D HN -0.079 nan 8.370 nan 0.000 0.449 66 V N 0.591 120.292 119.914 -0.356 0.000 2.568 66 V HA -0.188 3.933 4.120 0.001 0.000 0.253 66 V C 1.960 177.963 176.094 -0.151 0.000 1.072 66 V CA 1.377 63.471 62.300 -0.344 0.000 1.084 66 V CB -0.741 30.721 31.823 -0.600 0.000 0.676 66 V HN 0.257 nan 8.190 nan 0.000 0.469 67 F N 1.659 121.485 119.950 -0.207 0.000 2.039 67 F HA -0.151 4.376 4.527 0.000 0.000 0.294 67 F C 2.376 178.123 175.800 -0.089 0.000 1.130 67 F CA 2.194 60.120 58.000 -0.123 0.000 1.189 67 F CB -0.565 38.391 39.000 -0.072 0.000 0.983 67 F HN 0.138 nan 8.300 nan 0.000 0.471 68 E N 0.062 120.084 120.200 -0.296 0.000 2.097 68 E HA -0.267 4.083 4.350 0.001 0.000 0.196 68 E C 2.306 178.712 176.600 -0.324 0.000 1.000 68 E CA 1.813 57.984 56.400 -0.382 0.000 0.804 68 E CB -0.156 29.482 29.700 -0.103 0.000 0.740 68 E HN 0.424 nan 8.360 nan 0.000 0.454 69 R N 0.243 120.610 120.500 -0.221 0.000 2.088 69 R HA -0.149 4.191 4.340 0.001 0.000 0.232 69 R C 2.493 178.679 176.300 -0.191 0.000 1.136 69 R CA 1.607 57.605 56.100 -0.170 0.000 0.926 69 R CB -0.576 29.645 30.300 -0.132 0.000 0.837 69 R HN 0.180 nan 8.270 nan 0.000 0.429 70 I N 0.935 121.384 120.570 -0.201 0.000 2.151 70 I HA -0.335 3.835 4.170 0.001 0.000 0.243 70 I C 2.721 178.694 176.117 -0.240 0.000 1.080 70 I CA 1.496 62.687 61.300 -0.181 0.000 1.339 70 I CB -0.523 37.392 38.000 -0.141 0.000 1.039 70 I HN 0.273 nan 8.210 nan 0.000 0.409 71 A N 0.939 123.518 122.820 -0.402 0.000 1.865 71 A HA -0.185 4.135 4.320 0.001 0.000 0.217 71 A C 2.455 179.862 177.584 -0.296 0.000 1.191 71 A CA 2.228 53.994 52.037 -0.452 0.000 0.623 71 A CB -1.596 16.875 19.000 -0.882 0.000 0.826 71 A HN 0.475 nan 8.150 nan 0.000 0.444 72 G N -0.769 107.871 108.800 -0.266 0.000 2.433 72 G HA2 -0.264 3.696 3.960 0.001 0.000 0.216 72 G HA3 -0.264 3.696 3.960 0.001 0.000 0.216 72 G C 1.424 176.231 174.900 -0.155 0.000 1.186 72 G CA 1.280 46.274 45.100 -0.178 0.000 0.779 72 G HN 0.569 nan 8.290 nan 0.000 0.543 73 E N 0.539 120.655 120.200 -0.141 0.000 2.267 73 E HA 0.010 4.360 4.350 0.001 0.000 0.197 73 E C 2.435 178.945 176.600 -0.150 0.000 0.998 73 E CA 1.275 57.606 56.400 -0.116 0.000 0.830 73 E CB -0.267 29.381 29.700 -0.087 0.000 0.751 73 E HN 0.374 nan 8.360 nan 0.000 0.491 74 A N -0.717 122.001 122.820 -0.171 0.000 2.044 74 A HA 0.039 4.359 4.320 0.001 0.000 0.213 74 A C 2.158 179.601 177.584 -0.235 0.000 1.169 74 A CA 0.904 52.831 52.037 -0.184 0.000 0.724 74 A CB -0.385 18.522 19.000 -0.155 0.000 0.840 74 A HN 0.265 nan 8.150 nan 0.000 0.463 75 S N 0.047 115.609 115.700 -0.231 0.000 2.402 75 S HA -0.157 4.313 4.470 0.001 0.000 0.229 75 S C 2.047 176.442 174.600 -0.342 0.000 1.021 75 S CA 1.509 59.552 58.200 -0.263 0.000 0.974 75 S CB -0.248 62.849 63.200 -0.171 0.000 0.800 75 S HN 0.609 nan 8.310 nan 0.000 0.484 76 R N 0.024 120.339 120.500 -0.308 0.000 2.161 76 R HA 0.304 4.644 4.340 0.001 0.000 0.213 76 R C 2.234 178.002 176.300 -0.886 0.000 1.055 76 R CA 0.669 56.500 56.100 -0.449 0.000 0.996 76 R CB -0.301 29.818 30.300 -0.302 0.000 0.901 76 R HN 0.345 nan 8.270 nan 0.000 0.456 77 L N 0.193 121.067 121.223 -0.582 0.000 2.109 77 L HA -0.030 4.311 4.340 0.001 0.000 0.207 77 L C 2.346 179.006 176.870 -0.349 0.000 1.086 77 L CA 0.954 55.509 54.840 -0.475 0.000 0.760 77 L CB -0.270 41.647 42.059 -0.238 0.000 0.910 77 L HN 0.227 nan 8.230 nan 0.000 0.437 78 A N -0.604 122.015 122.820 -0.336 0.000 1.865 78 A HA -0.308 4.012 4.320 0.001 0.000 0.217 78 A C 1.967 179.446 177.584 -0.175 0.000 1.191 78 A CA 2.067 53.949 52.037 -0.259 0.000 0.623 78 A CB -1.143 17.655 19.000 -0.337 0.000 0.826 78 A HN 0.586 nan 8.150 nan 0.000 0.444 79 H N -2.533 116.427 119.070 -0.184 0.000 2.456 79 H HA -0.146 4.411 4.556 0.001 0.000 0.296 79 H C 1.804 177.163 175.328 0.051 0.000 1.079 79 H CA 1.462 57.462 56.048 -0.080 0.000 1.322 79 H CB -0.100 29.620 29.762 -0.070 0.000 1.388 79 H HN 0.639 nan 8.280 nan 0.000 0.538 80 Y N 0.329 120.687 120.300 0.098 0.000 2.373 80 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 80 Y C 1.682 177.604 175.900 0.036 0.000 1.129 80 Y CA 0.347 58.478 58.100 0.052 0.000 1.226 80 Y CB -0.242 38.235 38.460 0.028 0.000 1.000 80 Y HN 0.285 nan 8.280 nan 0.000 0.549 81 N N 0.320 119.112 118.700 0.153 0.000 2.336 81 N HA -0.034 4.706 4.740 0.001 0.000 0.189 81 N C 0.317 175.868 175.510 0.068 0.000 1.113 81 N CA 0.289 53.392 53.050 0.088 0.000 0.858 81 N CB 0.053 38.566 38.487 0.043 0.000 0.970 81 N HN 0.218 nan 8.380 nan 0.000 0.471 82 K N 0.058 120.511 120.400 0.088 0.000 3.230 82 K HA -0.149 4.172 4.320 0.001 0.000 0.285 82 K C -0.432 176.202 176.600 0.057 0.000 1.196 82 K CA 0.607 56.941 56.287 0.078 0.000 0.838 82 K CB -0.622 31.912 32.500 0.057 0.000 1.262 82 K HN 0.179 nan 8.250 nan 0.000 0.492 83 R N -0.134 120.390 120.500 0.039 0.000 2.691 83 R HA 0.328 4.668 4.340 0.001 0.000 0.259 83 R C 1.464 177.766 176.300 0.004 0.000 1.048 83 R CA 0.141 56.248 56.100 0.010 0.000 1.086 83 R CB 1.356 31.646 30.300 -0.016 0.000 1.166 83 R HN 0.209 nan 8.270 nan 0.000 0.526 84 S N -1.763 113.932 115.700 -0.008 0.000 2.593 84 S HA 0.064 4.534 4.470 0.001 0.000 0.235 84 S C 0.053 174.627 174.600 -0.043 0.000 1.059 84 S CA -0.226 57.966 58.200 -0.013 0.000 0.953 84 S CB 0.340 63.553 63.200 0.022 0.000 0.897 84 S HN 0.471 nan 8.310 nan 0.000 0.507 85 T N 3.317 117.849 114.554 -0.037 0.000 2.737 85 T HA 0.443 4.794 4.350 0.001 0.000 0.296 85 T C 0.014 174.678 174.700 -0.060 0.000 0.922 85 T CA -0.215 61.862 62.100 -0.038 0.000 1.079 85 T CB 0.605 69.460 68.868 -0.022 0.000 0.892 85 T HN 0.300 nan 8.240 nan 0.000 0.514 86 I N 4.926 125.455 120.570 -0.068 0.000 2.270 86 I HA 0.045 4.215 4.170 0.001 0.000 0.300 86 I C 1.686 177.771 176.117 -0.053 0.000 1.186 86 I CA -0.373 60.880 61.300 -0.078 0.000 1.431 86 I CB -0.376 37.569 38.000 -0.091 0.000 1.485 86 I HN 0.764 nan 8.210 nan 0.000 0.650 87 T N 0.944 115.470 114.554 -0.046 0.000 2.667 87 T HA 0.044 4.394 4.350 0.001 0.000 0.305 87 T C 1.468 176.147 174.700 -0.036 0.000 1.022 87 T CA -0.131 61.950 62.100 -0.033 0.000 0.995 87 T CB 0.959 69.812 68.868 -0.024 0.000 1.026 87 T HN 0.540 nan 8.240 nan 0.000 0.527 88 S N -0.284 115.399 115.700 -0.028 0.000 2.423 88 S HA -0.084 4.386 4.470 0.001 0.000 0.231 88 S C 2.031 176.614 174.600 -0.028 0.000 1.014 88 S CA 0.621 58.803 58.200 -0.030 0.000 0.965 88 S CB -0.602 62.583 63.200 -0.026 0.000 0.785 88 S HN 0.772 nan 8.310 nan 0.000 0.495 89 R N 1.578 122.063 120.500 -0.025 0.000 2.080 89 R HA -0.173 4.167 4.340 0.001 0.000 0.236 89 R C 2.102 178.382 176.300 -0.033 0.000 1.137 89 R CA 1.828 57.914 56.100 -0.023 0.000 0.943 89 R CB -0.360 29.928 30.300 -0.019 0.000 0.846 89 R HN 0.272 nan 8.270 nan 0.000 0.431 90 E N 0.432 120.605 120.200 -0.046 0.000 2.113 90 E HA -0.258 4.092 4.350 0.001 0.000 0.210 90 E C 1.831 178.393 176.600 -0.063 0.000 1.040 90 E CA 1.976 58.337 56.400 -0.065 0.000 0.847 90 E CB -0.310 29.338 29.700 -0.087 0.000 0.755 90 E HN 0.349 nan 8.360 nan 0.000 0.459 91 I N 0.561 121.097 120.570 -0.057 0.000 2.208 91 I HA -0.292 3.878 4.170 0.001 0.000 0.245 91 I C 2.490 178.583 176.117 -0.039 0.000 1.097 91 I CA 1.459 62.727 61.300 -0.053 0.000 1.363 91 I CB -1.252 36.724 38.000 -0.041 0.000 1.051 91 I HN 0.286 nan 8.210 nan 0.000 0.413 92 Q N 0.745 120.527 119.800 -0.029 0.000 2.029 92 Q HA -0.243 4.097 4.340 0.001 0.000 0.209 92 Q C 2.182 178.171 176.000 -0.019 0.000 0.999 92 Q CA 3.441 59.233 55.803 -0.019 0.000 0.857 92 Q CB -0.056 28.674 28.738 -0.013 0.000 0.926 92 Q HN 0.496 nan 8.270 nan 0.000 0.415 93 T N 0.653 115.193 114.554 -0.023 0.000 2.674 93 T HA -0.159 4.192 4.350 0.001 0.000 0.265 93 T C 1.839 176.524 174.700 -0.026 0.000 1.039 93 T CA 1.312 63.400 62.100 -0.019 0.000 1.150 93 T CB -0.766 68.091 68.868 -0.019 0.000 0.864 93 T HN 0.518 nan 8.240 nan 0.000 0.427 94 A N 1.299 124.093 122.820 -0.044 0.000 1.909 94 A HA -0.188 4.132 4.320 0.001 0.000 0.221 94 A C 2.618 180.175 177.584 -0.045 0.000 1.223 94 A CA 2.328 54.330 52.037 -0.057 0.000 0.658 94 A CB -1.366 17.584 19.000 -0.084 0.000 0.831 94 A HN 0.377 nan 8.150 nan 0.000 0.462 95 V N -0.714 119.178 119.914 -0.038 0.000 2.358 95 V HA -0.241 3.879 4.120 0.001 0.000 0.246 95 V C 2.577 178.663 176.094 -0.013 0.000 1.047 95 V CA 2.212 64.496 62.300 -0.026 0.000 1.035 95 V CB -0.859 30.954 31.823 -0.016 0.000 0.658 95 V HN 0.534 nan 8.190 nan 0.000 0.452 96 R N -0.281 120.214 120.500 -0.009 0.000 2.094 96 R HA -0.150 4.190 4.340 0.001 0.000 0.239 96 R C 2.342 178.642 176.300 -0.001 0.000 1.137 96 R CA 1.728 57.827 56.100 -0.001 0.000 0.943 96 R CB -0.490 29.810 30.300 0.001 0.000 0.850 96 R HN 0.391 nan 8.270 nan 0.000 0.433 97 L N 0.247 121.468 121.223 -0.004 0.000 2.189 97 L HA -0.229 4.111 4.340 0.001 0.000 0.214 97 L C 2.124 178.991 176.870 -0.005 0.000 1.097 97 L CA 1.030 55.869 54.840 -0.001 0.000 0.764 97 L CB -0.216 41.843 42.059 0.001 0.000 0.900 97 L HN 0.259 nan 8.230 nan 0.000 0.436 98 L N -1.440 119.776 121.223 -0.013 0.000 2.316 98 L HA 0.128 4.468 4.340 0.001 0.000 0.207 98 L C 0.778 177.641 176.870 -0.011 0.000 1.070 98 L CA 0.736 55.565 54.840 -0.018 0.000 0.820 98 L CB 0.331 42.370 42.059 -0.035 0.000 0.992 98 L HN -0.023 nan 8.230 nan 0.000 0.466 99 L N 1.029 122.249 121.223 -0.005 0.000 2.289 99 L HA 0.349 4.689 4.340 0.001 0.000 0.285 99 L C -2.070 174.803 176.870 0.005 0.000 1.049 99 L CA -1.744 53.098 54.840 0.002 0.000 0.804 99 L CB 0.980 43.044 42.059 0.009 0.000 1.195 99 L HN -0.046 nan 8.230 nan 0.000 0.428 100 P HA 0.112 nan 4.420 nan 0.000 0.271 100 P C 0.760 178.059 177.300 -0.001 0.000 1.220 100 P CA 0.230 63.331 63.100 0.002 0.000 0.768 100 P CB 0.891 32.592 31.700 0.001 0.000 0.848 101 G N 3.680 112.480 108.800 0.001 0.000 2.678 101 G HA2 -0.453 3.507 3.960 0.001 0.000 0.362 101 G HA3 -0.453 3.507 3.960 0.001 0.000 0.362 101 G C 1.317 176.220 174.900 0.005 0.000 1.169 101 G CA 1.355 46.457 45.100 0.002 0.000 0.933 101 G HN 0.549 nan 8.290 nan 0.000 0.587 102 E N -0.028 120.166 120.200 -0.010 0.000 2.047 102 E HA 0.008 4.358 4.350 0.001 0.000 0.191 102 E C 2.549 179.114 176.600 -0.059 0.000 0.987 102 E CA 1.537 57.925 56.400 -0.021 0.000 0.799 102 E CB -0.417 29.246 29.700 -0.061 0.000 0.752 102 E HN 0.543 nan 8.360 nan 0.000 0.449 103 L N -0.051 121.120 121.223 -0.087 0.000 2.450 103 L HA -0.123 4.217 4.340 0.001 0.000 0.225 103 L C 1.804 178.673 176.870 -0.002 0.000 1.145 103 L CA 1.888 56.679 54.840 -0.082 0.000 0.801 103 L CB -0.415 41.615 42.059 -0.048 0.000 0.924 103 L HN 0.269 nan 8.230 nan 0.000 0.447 104 A N -1.211 121.622 122.820 0.021 0.000 1.956 104 A HA -0.055 4.266 4.320 0.001 0.000 0.212 104 A C 2.342 179.970 177.584 0.072 0.000 1.188 104 A CA 0.820 52.881 52.037 0.040 0.000 0.675 104 A CB -0.353 18.662 19.000 0.025 0.000 0.845 104 A HN 0.382 nan 8.150 nan 0.000 0.455 105 K N -0.580 119.880 120.400 0.099 0.000 2.103 105 K HA -0.195 4.126 4.320 0.001 0.000 0.207 105 K C 1.845 178.538 176.600 0.156 0.000 1.048 105 K CA 1.638 57.998 56.287 0.122 0.000 0.930 105 K CB -0.316 32.272 32.500 0.145 0.000 0.716 105 K HN 0.736 nan 8.250 nan 0.000 0.444 106 H N -0.668 118.403 119.070 0.003 0.000 2.276 106 H HA -0.089 4.468 4.556 0.000 0.000 0.301 106 H C 2.143 177.472 175.328 0.003 0.000 1.073 106 H CA 0.976 57.025 56.048 0.003 0.000 1.311 106 H CB -0.090 29.673 29.762 0.003 0.000 1.379 106 H HN 0.347 nan 8.280 nan 0.000 0.494 107 A N 1.000 123.906 122.820 0.142 0.000 1.881 107 A HA -0.225 4.095 4.320 0.001 0.000 0.219 107 A C 2.738 180.347 177.584 0.042 0.000 1.215 107 A CA 2.237 54.318 52.037 0.073 0.000 0.648 107 A CB -1.242 17.791 19.000 0.056 0.000 0.832 107 A HN 0.239 nan 8.150 nan 0.000 0.455 108 V N -0.308 119.628 119.914 0.036 0.000 2.317 108 V HA -0.279 3.841 4.120 0.001 0.000 0.251 108 V C 2.859 178.957 176.094 0.007 0.000 1.065 108 V CA 2.614 64.924 62.300 0.017 0.000 1.049 108 V CB -0.766 31.066 31.823 0.015 0.000 0.651 108 V HN 0.777 nan 8.190 nan 0.000 0.450 109 S N -0.516 115.185 115.700 0.001 0.000 2.380 109 S HA -0.252 4.219 4.470 0.001 0.000 0.217 109 S C 1.992 176.585 174.600 -0.013 0.000 1.036 109 S CA 1.855 60.044 58.200 -0.020 0.000 1.050 109 S CB -0.440 62.724 63.200 -0.060 0.000 1.016 109 S HN 0.666 nan 8.310 nan 0.000 0.419 110 E N 0.311 120.507 120.200 -0.007 0.000 2.233 110 E HA -0.148 4.203 4.350 0.001 0.000 0.199 110 E C 1.980 178.582 176.600 0.003 0.000 1.004 110 E CA 1.243 57.643 56.400 -0.000 0.000 0.819 110 E CB -0.857 28.851 29.700 0.013 0.000 0.738 110 E HN 0.698 nan 8.360 nan 0.000 0.478 111 G N -0.059 108.743 108.800 0.003 0.000 2.683 111 G HA2 -0.088 3.872 3.960 0.001 0.000 0.213 111 G HA3 -0.088 3.872 3.960 0.001 0.000 0.213 111 G C 1.439 176.338 174.900 -0.002 0.000 1.142 111 G CA 0.654 45.753 45.100 -0.001 0.000 0.793 111 G HN 0.194 nan 8.290 nan 0.000 0.534 112 T N 0.051 114.605 114.554 -0.000 0.000 3.051 112 T HA 0.084 4.434 4.350 0.001 0.000 0.255 112 T C 2.069 176.773 174.700 0.006 0.000 1.085 112 T CA 0.764 62.865 62.100 0.002 0.000 1.109 112 T CB 0.293 69.161 68.868 -0.001 0.000 0.921 112 T HN 0.369 nan 8.240 nan 0.000 0.488 113 K N 1.996 122.397 120.400 0.003 0.000 1.985 113 K HA -0.016 4.304 4.320 0.001 0.000 0.210 113 K C 2.526 179.137 176.600 0.019 0.000 1.047 113 K CA 1.425 57.716 56.287 0.006 0.000 0.932 113 K CB -0.433 32.066 32.500 -0.001 0.000 0.716 113 K HN 0.218 nan 8.250 nan 0.000 0.439 114 A N 0.883 123.714 122.820 0.017 0.000 1.972 114 A HA -0.080 4.240 4.320 0.001 0.000 0.219 114 A C 2.267 179.881 177.584 0.051 0.000 1.169 114 A CA 1.513 53.567 52.037 0.029 0.000 0.635 114 A CB -0.559 18.448 19.000 0.011 0.000 0.810 114 A HN 0.232 nan 8.150 nan 0.000 0.446 115 V N 0.044 119.979 119.914 0.035 0.000 2.427 115 V HA -0.203 3.918 4.120 0.001 0.000 0.248 115 V C 2.740 178.892 176.094 0.097 0.000 1.051 115 V CA 2.427 64.760 62.300 0.055 0.000 1.048 115 V CB -0.984 30.852 31.823 0.022 0.000 0.666 115 V HN 0.686 nan 8.190 nan 0.000 0.456 116 T N -0.533 114.059 114.554 0.062 0.000 2.904 116 T HA -0.192 4.158 4.350 0.001 0.000 0.267 116 T C 1.864 176.599 174.700 0.058 0.000 1.059 116 T CA 1.465 63.596 62.100 0.053 0.000 1.137 116 T CB -0.142 68.743 68.868 0.029 0.000 0.879 116 T HN 0.382 nan 8.240 nan 0.000 0.467 117 K N 0.909 121.348 120.400 0.066 0.000 2.009 117 K HA -0.154 4.167 4.320 0.001 0.000 0.210 117 K C 2.067 178.719 176.600 0.086 0.000 1.049 117 K CA 1.343 57.668 56.287 0.064 0.000 0.929 117 K CB -0.723 31.816 32.500 0.065 0.000 0.714 117 K HN 0.362 nan 8.250 nan 0.000 0.440 118 Y N 1.351 121.650 120.300 -0.001 0.000 2.165 118 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 118 Y C 1.943 177.843 175.900 -0.001 0.000 1.155 118 Y CA 2.404 60.504 58.100 -0.001 0.000 1.164 118 Y CB -0.502 37.957 38.460 -0.001 0.000 0.978 118 Y HN 0.176 nan 8.280 nan 0.000 0.513 119 T N -0.997 113.620 114.554 0.105 0.000 2.833 119 T HA -0.124 4.227 4.350 0.001 0.000 0.269 119 T C 1.040 175.713 174.700 -0.046 0.000 1.054 119 T CA 1.528 63.643 62.100 0.025 0.000 1.135 119 T CB -0.289 68.613 68.868 0.058 0.000 0.869 119 T HN 0.166 nan 8.240 nan 0.000 0.466 120 S N 1.393 117.071 115.700 -0.036 0.000 2.912 120 S HA 0.704 5.174 4.470 0.001 0.000 0.184 120 S C -0.051 174.507 174.600 -0.070 0.000 1.390 120 S CA -0.747 57.426 58.200 -0.045 0.000 1.088 120 S CB 0.260 63.449 63.200 -0.018 0.000 1.284 120 S HN 0.562 nan 8.310 nan 0.000 0.502 121 A N 1.486 124.227 122.820 -0.133 0.000 2.532 121 A HA 0.816 5.137 4.320 0.001 0.000 0.290 121 A C -0.200 177.292 177.584 -0.153 0.000 1.143 121 A CA -0.941 51.005 52.037 -0.151 0.000 0.728 121 A CB 1.008 19.871 19.000 -0.229 0.000 1.317 121 A HN 0.340 nan 8.150 nan 0.000 0.414 122 K N 0.000 120.331 120.400 -0.116 0.000 2.780 122 K HA 0.000 4.320 4.320 0.001 0.000 0.191 122 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 122 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543