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 3kjl_1_C DATA FIRST_RESID 13 DATA SEQUENCE QQYLVESGNY ELISNELKAR LLQEGWVDKV KDLTKSEMNI NEXTNFTQIL DATA SEQUENCE STVEPKALEM VSDSTRETVL KQIREFLEEI 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 176.017 176.000 0.029 0.000 1.003 13 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 13 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 14 Q N 0.008 119.813 119.800 0.008 0.000 2.293 14 Q HA 0.565 4.905 4.340 -0.000 0.000 0.216 14 Q C -1.414 174.618 176.000 0.053 0.000 1.003 14 Q CA -0.509 55.291 55.803 -0.004 0.000 0.995 14 Q CB 0.930 29.586 28.738 -0.137 0.000 1.172 14 Q HN 0.536 nan 8.270 nan 0.000 0.518 15 Y N -1.515 118.781 120.300 -0.007 0.000 2.393 15 Y HA 0.518 5.068 4.550 -0.000 0.000 0.341 15 Y C -0.391 175.508 175.900 -0.001 0.000 0.988 15 Y CA -1.001 57.097 58.100 -0.003 0.000 1.078 15 Y CB 0.539 38.995 38.460 -0.006 0.000 1.203 15 Y HN 0.392 nan 8.280 nan 0.000 0.453 16 L N 3.453 124.693 121.223 0.029 0.000 2.049 16 L HA 0.110 4.450 4.340 -0.000 0.000 0.203 16 L C 0.637 177.600 176.870 0.154 0.000 1.074 16 L CA 1.044 55.878 54.840 -0.009 0.000 0.749 16 L CB -0.544 41.525 42.059 0.016 0.000 0.907 16 L HN 0.736 nan 8.230 nan 0.000 0.439 17 V N -4.768 115.295 119.914 0.250 0.000 3.141 17 V HA 0.477 4.596 4.120 -0.000 0.000 0.312 17 V C -0.405 175.823 176.094 0.223 0.000 1.157 17 V CA -1.291 61.177 62.300 0.280 0.000 1.041 17 V CB 1.652 33.556 31.823 0.135 0.000 1.071 17 V HN 0.119 nan 8.190 nan 0.000 0.441 18 E N 0.992 121.223 120.200 0.053 0.000 2.376 18 E HA 0.183 4.533 4.350 -0.000 0.000 0.266 18 E C 0.673 177.291 176.600 0.029 0.000 1.009 18 E CA 0.257 56.620 56.400 -0.061 0.000 0.902 18 E CB 1.299 30.921 29.700 -0.130 0.000 0.972 18 E HN 0.727 nan 8.360 nan 0.000 0.439 19 S N 1.759 117.477 115.700 0.030 0.000 2.368 19 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 19 S C 0.810 175.455 174.600 0.075 0.000 1.029 19 S CA 1.012 59.245 58.200 0.054 0.000 0.988 19 S CB 0.159 63.385 63.200 0.044 0.000 0.838 19 S HN 0.649 nan 8.310 nan 0.000 0.462 20 G N 0.524 109.394 108.800 0.116 0.000 2.498 20 G HA2 0.607 4.567 3.960 -0.000 0.000 0.312 20 G HA3 0.607 4.567 3.960 -0.000 0.000 0.312 20 G C -1.256 173.853 174.900 0.349 0.000 1.230 20 G CA -0.645 44.579 45.100 0.207 0.000 0.968 20 G HN 0.279 nan 8.290 nan 0.000 0.481 21 N N -0.291 118.542 118.700 0.221 0.000 2.249 21 N HA 0.157 4.897 4.740 -0.000 0.000 0.296 21 N C 0.123 175.462 175.510 -0.285 0.000 1.051 21 N CA -0.711 52.416 53.050 0.129 0.000 0.815 21 N CB 2.290 40.826 38.487 0.081 0.000 1.487 21 N HN 0.534 nan 8.380 nan 0.000 0.475 22 Y N 2.966 122.790 120.300 -0.792 0.000 2.145 22 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 22 Y C 2.230 177.907 175.900 -0.372 0.000 1.145 22 Y CA 2.159 59.739 58.100 -0.866 0.000 1.148 22 Y CB 0.194 38.223 38.460 -0.718 0.000 0.981 22 Y HN 0.768 nan 8.280 nan 0.000 0.507 23 E N 0.631 120.893 120.200 0.104 0.000 2.118 23 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 23 E C 1.925 178.500 176.600 -0.043 0.000 0.992 23 E CA 1.881 58.334 56.400 0.089 0.000 0.804 23 E CB -0.579 29.163 29.700 0.070 0.000 0.741 23 E HN 0.644 nan 8.360 nan 0.000 0.458 24 L N -0.036 121.143 121.223 -0.073 0.000 2.141 24 L HA -0.091 4.248 4.340 -0.000 0.000 0.209 24 L C 2.415 179.204 176.870 -0.134 0.000 1.094 24 L CA 0.838 55.631 54.840 -0.078 0.000 0.763 24 L CB -0.320 41.709 42.059 -0.050 0.000 0.908 24 L HN 0.219 nan 8.230 nan 0.000 0.437 25 I N -1.217 119.213 120.570 -0.235 0.000 2.353 25 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 25 I C 2.795 178.733 176.117 -0.298 0.000 1.119 25 I CA 1.032 62.158 61.300 -0.290 0.000 1.417 25 I CB -0.180 37.562 38.000 -0.431 0.000 1.078 25 I HN 0.209 nan 8.210 nan 0.000 0.421 26 S N 1.408 116.905 115.700 -0.337 0.000 2.345 26 S HA -0.179 4.291 4.470 -0.000 0.000 0.220 26 S C 1.897 176.421 174.600 -0.127 0.000 1.031 26 S CA 1.763 59.819 58.200 -0.239 0.000 0.996 26 S CB -0.252 62.871 63.200 -0.128 0.000 0.882 26 S HN 0.379 nan 8.310 nan 0.000 0.445 27 N N 1.406 120.054 118.700 -0.086 0.000 2.223 27 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 27 N C 1.713 177.186 175.510 -0.062 0.000 1.016 27 N CA 1.360 54.379 53.050 -0.052 0.000 0.863 27 N CB -0.555 37.913 38.487 -0.032 0.000 0.983 27 N HN 0.742 nan 8.380 nan 0.000 0.429 28 E N 0.176 120.324 120.200 -0.086 0.000 2.106 28 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 28 E C 1.819 178.362 176.600 -0.094 0.000 0.984 28 E CA 0.444 56.795 56.400 -0.081 0.000 0.806 28 E CB -0.050 29.596 29.700 -0.090 0.000 0.750 28 E HN 0.137 nan 8.360 nan 0.000 0.458 29 L N 1.431 122.578 121.223 -0.127 0.000 2.093 29 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 29 L C 1.781 178.571 176.870 -0.132 0.000 1.085 29 L CA 1.803 56.551 54.840 -0.152 0.000 0.755 29 L CB -0.241 41.703 42.059 -0.191 0.000 0.904 29 L HN -0.012 nan 8.230 nan 0.000 0.435 30 K N -0.374 119.975 120.400 -0.085 0.000 2.097 30 K HA -0.030 4.289 4.320 -0.000 0.000 0.205 30 K C 2.081 178.675 176.600 -0.009 0.000 1.050 30 K CA 1.212 57.479 56.287 -0.033 0.000 0.938 30 K CB -0.370 32.128 32.500 -0.004 0.000 0.718 30 K HN 0.452 nan 8.250 nan 0.000 0.442 31 A N 1.721 124.527 122.820 -0.023 0.000 1.930 31 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 31 A C 2.053 179.632 177.584 -0.009 0.000 1.175 31 A CA 1.091 53.123 52.037 -0.009 0.000 0.627 31 A CB -0.278 18.712 19.000 -0.016 0.000 0.815 31 A HN 0.175 nan 8.150 nan 0.000 0.443 32 R N -0.645 119.834 120.500 -0.036 0.000 2.115 32 R HA 0.086 4.426 4.340 -0.000 0.000 0.226 32 R C 1.933 178.219 176.300 -0.023 0.000 1.100 32 R CA 1.047 57.124 56.100 -0.038 0.000 0.980 32 R CB -0.364 29.894 30.300 -0.071 0.000 0.875 32 R HN 0.479 nan 8.270 nan 0.000 0.445 33 L N 0.342 121.543 121.223 -0.037 0.000 2.072 33 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 33 L C 2.341 179.325 176.870 0.190 0.000 1.079 33 L CA 0.549 55.412 54.840 0.038 0.000 0.752 33 L CB -0.367 41.639 42.059 -0.088 0.000 0.906 33 L HN 0.182 nan 8.230 nan 0.000 0.436 34 L N -0.157 121.145 121.223 0.131 0.000 2.083 34 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 34 L C 2.449 179.368 176.870 0.082 0.000 1.083 34 L CA 1.761 56.670 54.840 0.114 0.000 0.752 34 L CB -0.551 41.553 42.059 0.075 0.000 0.899 34 L HN 0.247 nan 8.230 nan 0.000 0.433 35 Q N -0.380 119.454 119.800 0.058 0.000 2.123 35 Q HA -0.205 4.135 4.340 -0.000 0.000 0.199 35 Q C 1.912 177.941 176.000 0.048 0.000 0.966 35 Q CA 1.485 57.312 55.803 0.040 0.000 0.845 35 Q CB -0.051 28.700 28.738 0.021 0.000 0.907 35 Q HN 0.829 nan 8.270 nan 0.000 0.439 36 E N -1.720 118.519 120.200 0.065 0.000 2.481 36 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 36 E C 0.925 177.588 176.600 0.104 0.000 1.047 36 E CA 0.611 57.055 56.400 0.075 0.000 0.867 36 E CB 0.242 29.985 29.700 0.072 0.000 0.858 36 E HN 0.401 nan 8.360 nan 0.000 0.513 37 G N 1.076 109.947 108.800 0.117 0.000 2.159 37 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.256 37 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.256 37 G C 0.312 175.288 174.900 0.127 0.000 0.977 37 G CA 0.208 45.365 45.100 0.096 0.000 0.652 37 G HN 0.547 nan 8.290 nan 0.000 0.531 38 W N 0.534 121.830 121.300 -0.007 0.000 2.358 38 W HA 0.072 4.732 4.660 -0.000 0.000 0.303 38 W C 2.041 178.557 176.519 -0.005 0.000 1.208 38 W CA 2.392 59.732 57.345 -0.007 0.000 1.274 38 W CB -0.257 29.198 29.460 -0.009 0.000 1.138 38 W HN 0.167 nan 8.180 nan 0.000 0.515 39 V N 0.977 121.074 119.914 0.305 0.000 2.343 39 V HA -0.316 3.803 4.120 -0.000 0.000 0.247 39 V C 2.140 178.125 176.094 -0.182 0.000 1.051 39 V CA 2.460 64.779 62.300 0.031 0.000 1.036 39 V CB -0.977 30.996 31.823 0.251 0.000 0.654 39 V HN 0.170 nan 8.190 nan 0.000 0.451 40 D N -0.097 120.254 120.400 -0.082 0.000 2.178 40 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 40 D C 2.252 178.462 176.300 -0.150 0.000 0.974 40 D CA 1.043 54.990 54.000 -0.087 0.000 0.841 40 D CB -0.015 40.764 40.800 -0.035 0.000 0.953 40 D HN 0.414 nan 8.370 nan 0.000 0.478 41 K N -0.117 120.155 120.400 -0.213 0.000 2.097 41 K HA -0.074 4.245 4.320 -0.000 0.000 0.206 41 K C 2.173 178.592 176.600 -0.301 0.000 1.049 41 K CA 0.661 56.807 56.287 -0.236 0.000 0.933 41 K CB 0.066 32.411 32.500 -0.258 0.000 0.717 41 K HN 0.033 nan 8.250 nan 0.000 0.442 42 V N 2.164 121.794 119.914 -0.473 0.000 2.343 42 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 42 V C 2.029 177.980 176.094 -0.238 0.000 1.051 42 V CA 1.720 63.760 62.300 -0.433 0.000 1.036 42 V CB -0.407 31.035 31.823 -0.634 0.000 0.654 42 V HN 0.318 nan 8.190 nan 0.000 0.451 43 K N -0.113 120.172 120.400 -0.191 0.000 2.002 43 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 43 K C 1.894 178.440 176.600 -0.090 0.000 1.048 43 K CA 1.736 57.958 56.287 -0.108 0.000 0.930 43 K CB -0.384 32.070 32.500 -0.077 0.000 0.714 43 K HN 0.405 nan 8.250 nan 0.000 0.438 44 D N 0.953 121.295 120.400 -0.095 0.000 2.219 44 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 44 D C 1.798 178.052 176.300 -0.077 0.000 0.970 44 D CA 0.614 54.570 54.000 -0.074 0.000 0.851 44 D CB -0.018 40.741 40.800 -0.068 0.000 0.943 44 D HN 0.014 nan 8.370 nan 0.000 0.488 45 L N 0.609 121.770 121.223 -0.103 0.000 2.217 45 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 45 L C 1.995 178.815 176.870 -0.082 0.000 1.107 45 L CA 1.470 56.252 54.840 -0.097 0.000 0.783 45 L CB -0.532 41.451 42.059 -0.126 0.000 0.919 45 L HN -0.121 nan 8.230 nan 0.000 0.442 46 T N -0.931 113.574 114.554 -0.083 0.000 2.896 46 T HA -0.106 4.243 4.350 -0.000 0.000 0.263 46 T C 1.878 176.550 174.700 -0.047 0.000 1.050 46 T CA 1.099 63.160 62.100 -0.066 0.000 1.140 46 T CB -0.010 68.823 68.868 -0.058 0.000 0.877 46 T HN 0.283 nan 8.240 nan 0.000 0.457 47 K N 1.117 121.491 120.400 -0.043 0.000 2.032 47 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 47 K C 2.739 179.320 176.600 -0.030 0.000 1.048 47 K CA 1.459 57.727 56.287 -0.031 0.000 0.927 47 K CB -0.340 32.142 32.500 -0.029 0.000 0.712 47 K HN 0.190 nan 8.250 nan 0.000 0.441 48 S N 0.951 116.629 115.700 -0.037 0.000 2.382 48 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 48 S C 1.916 176.497 174.600 -0.032 0.000 1.027 48 S CA 1.552 59.732 58.200 -0.033 0.000 0.991 48 S CB -0.124 63.054 63.200 -0.037 0.000 0.823 48 S HN 0.225 nan 8.310 nan 0.000 0.469 49 E N 0.774 120.951 120.200 -0.039 0.000 2.153 49 E HA -0.021 4.328 4.350 -0.000 0.000 0.194 49 E C 1.952 178.533 176.600 -0.032 0.000 0.988 49 E CA 1.278 57.654 56.400 -0.040 0.000 0.811 49 E CB -0.235 29.433 29.700 -0.052 0.000 0.746 49 E HN 0.621 nan 8.360 nan 0.000 0.466 50 M N -0.207 119.377 119.600 -0.027 0.000 2.319 50 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 50 M C 1.600 177.891 176.300 -0.015 0.000 1.068 50 M CA 0.731 56.020 55.300 -0.018 0.000 1.118 50 M CB -0.059 32.534 32.600 -0.012 0.000 1.395 50 M HN 0.043 nan 8.290 nan 0.000 0.435 51 N N 0.924 119.614 118.700 -0.016 0.000 2.148 51 N HA 0.016 4.756 4.740 -0.000 0.000 0.186 51 N C 1.696 177.198 175.510 -0.014 0.000 1.031 51 N CA 1.200 54.242 53.050 -0.013 0.000 0.848 51 N CB -0.250 38.229 38.487 -0.014 0.000 1.005 51 N HN 0.298 nan 8.380 nan 0.000 0.427 52 I N 1.122 121.682 120.570 -0.017 0.000 2.113 52 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 52 I C 0.004 176.112 176.117 -0.015 0.000 1.064 52 I CA 0.911 62.201 61.300 -0.017 0.000 1.320 52 I CB -0.517 37.471 38.000 -0.020 0.000 1.028 52 I HN 0.123 nan 8.210 nan 0.000 0.406 53 N N 1.533 120.222 118.700 -0.017 0.000 2.508 53 N HA 0.140 4.879 4.740 -0.000 0.000 0.264 53 N C -0.191 175.313 175.510 -0.010 0.000 1.216 53 N CA 0.103 53.144 53.050 -0.015 0.000 0.943 53 N CB 0.421 38.897 38.487 -0.018 0.000 1.113 53 N HN 0.148 nan 8.380 nan 0.000 0.447 57 N N 0.517 119.239 118.700 0.037 0.000 2.499 57 N HA 0.416 5.156 4.740 -0.000 0.000 0.281 57 N C 0.703 176.265 175.510 0.087 0.000 1.098 57 N CA -0.423 52.669 53.050 0.069 0.000 0.979 57 N CB 1.025 39.543 38.487 0.052 0.000 1.121 57 N HN 0.237 nan 8.380 nan 0.000 0.466 58 F N 3.358 123.307 119.950 -0.002 0.000 2.069 58 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 58 F C 2.071 177.871 175.800 -0.001 0.000 1.113 58 F CA 1.606 59.605 58.000 -0.002 0.000 1.214 58 F CB -0.456 38.544 39.000 -0.000 0.000 0.978 58 F HN 0.425 nan 8.300 nan 0.000 0.474 59 T N 0.381 114.927 114.554 -0.014 0.000 2.833 59 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 59 T C 1.713 176.303 174.700 -0.185 0.000 1.054 59 T CA 1.657 63.654 62.100 -0.172 0.000 1.135 59 T CB -0.368 68.569 68.868 0.114 0.000 0.869 59 T HN 0.474 nan 8.240 nan 0.000 0.466 60 Q N 0.075 119.815 119.800 -0.100 0.000 2.172 60 Q HA 0.072 4.412 4.340 -0.000 0.000 0.200 60 Q C 2.118 178.050 176.000 -0.114 0.000 0.964 60 Q CA 0.732 56.488 55.803 -0.078 0.000 0.855 60 Q CB -0.107 28.611 28.738 -0.033 0.000 0.918 60 Q HN 0.422 nan 8.270 nan 0.000 0.444 61 I N 0.409 120.882 120.570 -0.163 0.000 2.500 61 I HA -0.158 4.012 4.170 -0.000 0.000 0.252 61 I C 2.092 178.083 176.117 -0.211 0.000 1.142 61 I CA 0.749 61.952 61.300 -0.162 0.000 1.451 61 I CB -0.586 37.325 38.000 -0.148 0.000 1.093 61 I HN 0.267 nan 8.210 nan 0.000 0.430 62 L N 1.227 122.247 121.223 -0.338 0.000 2.217 62 L HA -0.133 4.207 4.340 -0.000 0.000 0.211 62 L C 2.654 179.423 176.870 -0.169 0.000 1.107 62 L CA 1.681 56.334 54.840 -0.311 0.000 0.783 62 L CB -0.545 41.224 42.059 -0.484 0.000 0.919 62 L HN 0.271 nan 8.230 nan 0.000 0.442 63 S N -2.018 113.599 115.700 -0.138 0.000 2.383 63 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 63 S C 1.951 176.514 174.600 -0.063 0.000 1.026 63 S CA 1.380 59.532 58.200 -0.080 0.000 0.981 63 S CB -1.345 61.818 63.200 -0.062 0.000 0.818 63 S HN 0.652 nan 8.310 nan 0.000 0.472 64 T N -0.020 114.492 114.554 -0.070 0.000 2.851 64 T HA 0.124 4.474 4.350 -0.000 0.000 0.262 64 T C 1.833 176.499 174.700 -0.057 0.000 1.043 64 T CA 0.940 63.007 62.100 -0.055 0.000 1.140 64 T CB -0.891 67.945 68.868 -0.053 0.000 0.872 64 T HN 0.215 nan 8.240 nan 0.000 0.446 65 V N 1.886 121.755 119.914 -0.076 0.000 2.453 65 V HA -0.069 4.050 4.120 -0.000 0.000 0.247 65 V C 2.757 178.816 176.094 -0.058 0.000 1.048 65 V CA 2.015 64.269 62.300 -0.077 0.000 1.049 65 V CB -0.683 31.081 31.823 -0.098 0.000 0.672 65 V HN 0.609 nan 8.190 nan 0.000 0.457 66 E N 0.391 120.561 120.200 -0.050 0.000 2.051 66 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 66 E C -0.214 176.394 176.600 0.012 0.000 0.991 66 E CA 1.536 57.927 56.400 -0.014 0.000 0.799 66 E CB -0.778 28.912 29.700 -0.016 0.000 0.748 66 E HN 0.468 nan 8.360 nan 0.000 0.449 67 P HA -0.171 nan 4.420 nan 0.000 0.216 67 P C 0.705 178.019 177.300 0.023 0.000 1.153 67 P CA 1.656 64.764 63.100 0.013 0.000 0.858 67 P CB 0.059 31.759 31.700 0.000 0.000 0.789 68 K N -0.353 120.050 120.400 0.006 0.000 2.025 68 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 68 K C 2.178 178.797 176.600 0.031 0.000 1.049 68 K CA 1.538 57.828 56.287 0.005 0.000 0.933 68 K CB -1.387 31.097 32.500 -0.027 0.000 0.714 68 K HN -0.008 nan 8.250 nan 0.000 0.438 69 A N 1.090 123.923 122.820 0.022 0.000 1.892 69 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 69 A C 2.155 179.934 177.584 0.326 0.000 1.188 69 A CA 1.619 53.701 52.037 0.075 0.000 0.631 69 A CB -0.909 18.117 19.000 0.043 0.000 0.822 69 A HN 0.213 nan 8.150 nan 0.000 0.447 70 L N -0.683 120.670 121.223 0.217 0.000 2.079 70 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 70 L C 2.596 179.562 176.870 0.159 0.000 1.081 70 L CA 1.312 56.264 54.840 0.186 0.000 0.752 70 L CB -0.657 41.461 42.059 0.099 0.000 0.896 70 L HN 0.400 nan 8.230 nan 0.000 0.433 71 E N -0.066 120.213 120.200 0.131 0.000 2.106 71 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 71 E C 2.258 178.941 176.600 0.139 0.000 0.984 71 E CA 1.136 57.595 56.400 0.099 0.000 0.806 71 E CB -0.110 29.627 29.700 0.062 0.000 0.750 71 E HN 0.564 nan 8.360 nan 0.000 0.458 72 M N 0.733 120.467 119.600 0.222 0.000 2.296 72 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 72 M C 0.776 177.313 176.300 0.395 0.000 1.064 72 M CA 0.391 55.856 55.300 0.275 0.000 1.109 72 M CB -0.005 32.713 32.600 0.198 0.000 1.396 72 M HN -0.215 nan 8.290 nan 0.000 0.430 73 V N 2.552 122.675 119.914 0.348 0.000 2.584 73 V HA -0.077 4.043 4.120 -0.000 0.000 0.303 73 V C 0.858 176.956 176.094 0.006 0.000 1.035 73 V CA -0.278 62.004 62.300 -0.030 0.000 1.172 73 V CB 0.041 31.694 31.823 -0.284 0.000 0.896 73 V HN 0.480 nan 8.190 nan 0.000 0.486 74 S N 2.836 118.529 115.700 -0.011 0.000 2.562 74 S HA 0.063 4.533 4.470 -0.000 0.000 0.281 74 S C 0.680 175.264 174.600 -0.027 0.000 1.333 74 S CA -0.475 57.725 58.200 0.001 0.000 1.052 74 S CB 0.831 64.033 63.200 0.004 0.000 0.884 74 S HN 0.707 nan 8.310 nan 0.000 0.506 75 D N 2.234 122.627 120.400 -0.011 0.000 2.144 75 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 75 D C 2.008 178.293 176.300 -0.026 0.000 0.984 75 D CA 1.573 55.562 54.000 -0.018 0.000 0.834 75 D CB -0.525 40.271 40.800 -0.007 0.000 0.955 75 D HN 0.610 nan 8.370 nan 0.000 0.465 76 S N -0.693 114.994 115.700 -0.022 0.000 2.368 76 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 76 S C 1.963 176.539 174.600 -0.039 0.000 1.030 76 S CA 1.691 59.876 58.200 -0.025 0.000 0.999 76 S CB -0.381 62.809 63.200 -0.017 0.000 0.844 76 S HN 0.198 nan 8.310 nan 0.000 0.459 77 T N 1.599 116.121 114.554 -0.054 0.000 2.788 77 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 77 T C 1.870 176.516 174.700 -0.091 0.000 1.044 77 T CA 1.392 63.444 62.100 -0.080 0.000 1.139 77 T CB -0.282 68.517 68.868 -0.115 0.000 0.867 77 T HN 0.483 nan 8.240 nan 0.000 0.454 78 R N 1.104 121.555 120.500 -0.082 0.000 2.115 78 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 78 R C 2.062 178.327 176.300 -0.059 0.000 1.111 78 R CA 1.446 57.499 56.100 -0.078 0.000 0.976 78 R CB -0.046 30.216 30.300 -0.062 0.000 0.870 78 R HN 0.471 nan 8.270 nan 0.000 0.445 79 E N -0.703 119.470 120.200 -0.046 0.000 2.107 79 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 79 E C 1.732 178.310 176.600 -0.038 0.000 0.982 79 E CA 1.660 58.039 56.400 -0.035 0.000 0.809 79 E CB 0.114 29.799 29.700 -0.026 0.000 0.756 79 E HN 0.362 nan 8.360 nan 0.000 0.459 80 T N 0.597 115.124 114.554 -0.046 0.000 2.770 80 T HA -0.084 4.265 4.350 -0.000 0.000 0.263 80 T C 2.120 176.784 174.700 -0.059 0.000 1.039 80 T CA 0.787 62.859 62.100 -0.047 0.000 1.142 80 T CB -0.130 68.708 68.868 -0.051 0.000 0.868 80 T HN -0.038 nan 8.240 nan 0.000 0.435 81 V N 1.366 121.232 119.914 -0.079 0.000 2.323 81 V HA -0.038 4.081 4.120 -0.000 0.000 0.244 81 V C 2.511 178.554 176.094 -0.084 0.000 1.041 81 V CA 1.245 63.485 62.300 -0.101 0.000 1.025 81 V CB -0.616 31.127 31.823 -0.133 0.000 0.656 81 V HN 0.397 nan 8.190 nan 0.000 0.451 82 L N 0.006 121.189 121.223 -0.067 0.000 2.013 82 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 82 L C 2.625 179.480 176.870 -0.026 0.000 1.073 82 L CA 2.273 57.086 54.840 -0.045 0.000 0.753 82 L CB -0.661 41.377 42.059 -0.035 0.000 0.890 82 L HN 0.335 nan 8.230 nan 0.000 0.432 83 K N 0.006 120.392 120.400 -0.024 0.000 2.089 83 K HA -0.273 4.046 4.320 -0.000 0.000 0.210 83 K C 2.037 178.638 176.600 0.001 0.000 1.048 83 K CA 1.878 58.159 56.287 -0.010 0.000 0.926 83 K CB -0.035 32.457 32.500 -0.013 0.000 0.714 83 K HN 0.434 nan 8.250 nan 0.000 0.448 84 Q N -0.083 119.708 119.800 -0.015 0.000 2.245 84 Q HA -0.021 4.318 4.340 -0.000 0.000 0.201 84 Q C 2.087 178.102 176.000 0.026 0.000 0.955 84 Q CA 0.951 56.751 55.803 -0.004 0.000 0.870 84 Q CB 0.118 28.825 28.738 -0.051 0.000 0.945 84 Q HN 0.401 nan 8.270 nan 0.000 0.461 85 I N 0.999 121.569 120.570 -0.001 0.000 2.333 85 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 85 I C 2.417 178.613 176.117 0.133 0.000 1.106 85 I CA 1.070 62.394 61.300 0.040 0.000 1.411 85 I CB -0.218 37.770 38.000 -0.018 0.000 1.082 85 I HN 0.207 nan 8.210 nan 0.000 0.420 86 R N 1.049 121.592 120.500 0.072 0.000 2.115 86 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 86 R C 1.728 178.063 176.300 0.059 0.000 1.100 86 R CA 0.939 57.076 56.100 0.061 0.000 0.980 86 R CB -0.505 29.813 30.300 0.030 0.000 0.875 86 R HN 0.371 nan 8.270 nan 0.000 0.445 87 E N 0.808 121.048 120.200 0.067 0.000 2.047 87 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 87 E C 1.666 178.312 176.600 0.078 0.000 0.987 87 E CA 1.291 57.725 56.400 0.057 0.000 0.799 87 E CB -0.216 29.515 29.700 0.053 0.000 0.752 87 E HN 0.299 nan 8.360 nan 0.000 0.449 88 F N 1.585 121.526 119.950 -0.014 0.000 2.126 88 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 88 F C 1.886 177.686 175.800 -0.000 0.000 1.096 88 F CA 1.336 59.332 58.000 -0.007 0.000 1.255 88 F CB -0.123 38.875 39.000 -0.003 0.000 0.997 88 F HN -0.075 nan 8.300 nan 0.000 0.479 89 L N -0.106 121.114 121.223 -0.005 0.000 2.201 89 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 89 L C 2.186 178.983 176.870 -0.123 0.000 1.105 89 L CA 1.309 56.087 54.840 -0.103 0.000 0.775 89 L CB -0.595 41.494 42.059 0.051 0.000 0.913 89 L HN 0.209 nan 8.230 nan 0.000 0.440 90 E N -0.448 119.709 120.200 -0.071 0.000 2.371 90 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 90 E C 1.658 178.211 176.600 -0.079 0.000 1.012 90 E CA 0.089 56.455 56.400 -0.055 0.000 0.860 90 E CB 0.267 29.956 29.700 -0.019 0.000 0.811 90 E HN 0.383 nan 8.360 nan 0.000 0.502 91 E N 0.285 120.408 120.200 -0.127 0.000 2.333 91 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 91 E C 1.054 177.567 176.600 -0.146 0.000 1.007 91 E CA 0.698 57.020 56.400 -0.129 0.000 0.845 91 E CB 0.135 29.730 29.700 -0.175 0.000 0.766 91 E HN 0.357 nan 8.360 nan 0.000 0.507 92 I N 0.000 120.468 120.570 -0.170 0.000 2.984 92 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 92 I CA 0.000 61.213 61.300 -0.145 0.000 1.566 92 I CB 0.000 37.890 38.000 -0.183 0.000 1.214 92 I HN 0.000 nan 8.210 nan 0.000 0.494