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 1lfb_1_A DATA FIRST_RESID 13 DATA SEQUENCE RFKWGPASQQ ILFQAYERQK NPSKEERETL VEECNRAECI QRGVSPSQAQ DATA SEQUENCE GLGSNLVTEV RVYNWFANRR KEEAFRHK 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 R HA 0.000 nan 4.340 nan 0.000 0.000 13 R C 0.000 176.373 176.300 0.122 0.000 0.000 13 R CA 0.000 56.130 56.100 0.051 0.000 0.000 13 R CB 0.000 30.315 30.300 0.024 0.000 0.000 14 F N 0.277 120.173 119.950 -0.090 0.000 2.461 14 F HA 0.255 4.783 4.527 0.002 0.000 0.285 14 F C -2.194 173.496 175.800 -0.184 0.000 0.901 14 F CA -0.728 57.181 58.000 -0.152 0.000 0.847 14 F CB 0.313 39.195 39.000 -0.197 0.000 2.144 14 F HN 0.851 nan 8.300 nan 0.000 0.529 15 K N 5.044 124.979 120.400 -0.775 0.000 2.477 15 K HA 0.634 4.955 4.320 0.002 0.000 0.255 15 K C -1.773 174.359 176.600 -0.780 0.000 0.952 15 K CA -0.587 55.361 56.287 -0.565 0.000 0.826 15 K CB 1.383 33.764 32.500 -0.198 0.000 1.331 15 K HN 0.542 nan 8.250 nan 0.000 0.437 16 W N 1.188 122.340 121.300 -0.247 0.000 2.238 16 W HA 0.407 5.068 4.660 0.002 0.000 0.321 16 W C 1.027 177.473 176.519 -0.122 0.000 1.293 16 W CA -0.214 57.041 57.345 -0.151 0.000 1.204 16 W CB 1.077 30.545 29.460 0.014 0.000 1.167 16 W HN 0.639 nan 8.180 nan 0.000 0.553 17 G N 3.374 112.257 108.800 0.138 0.000 2.389 17 G HA2 0.265 4.227 3.960 0.002 0.000 0.317 17 G HA3 0.265 4.227 3.960 0.002 0.000 0.317 17 G C -1.559 173.409 174.900 0.113 0.000 1.137 17 G CA -1.220 43.921 45.100 0.068 0.000 0.870 17 G HN 0.277 nan 8.290 nan 0.000 0.496 18 P HA -0.228 nan 4.420 nan 0.000 0.217 18 P C 1.843 179.180 177.300 0.061 0.000 1.148 18 P CA 1.818 64.965 63.100 0.078 0.000 0.834 18 P CB 0.264 31.996 31.700 0.054 0.000 0.783 19 A N 0.788 123.635 122.820 0.046 0.000 1.873 19 A HA -0.148 4.174 4.320 0.002 0.000 0.215 19 A C 2.444 180.047 177.584 0.031 0.000 1.186 19 A CA 2.390 54.447 52.037 0.033 0.000 0.616 19 A CB -1.442 17.572 19.000 0.024 0.000 0.823 19 A HN 0.342 nan 8.150 nan 0.000 0.442 20 S N -0.241 115.492 115.700 0.055 0.000 2.423 20 S HA -0.172 4.299 4.470 0.002 0.000 0.231 20 S C 1.919 176.456 174.600 -0.105 0.000 1.014 20 S CA 1.226 59.449 58.200 0.039 0.000 0.965 20 S CB -0.359 62.977 63.200 0.227 0.000 0.785 20 S HN 0.676 nan 8.310 nan 0.000 0.495 21 Q N 1.332 121.103 119.800 -0.049 0.000 2.123 21 Q HA -0.161 4.181 4.340 0.002 0.000 0.199 21 Q C 2.514 178.541 176.000 0.045 0.000 0.966 21 Q CA 1.444 57.184 55.803 -0.106 0.000 0.845 21 Q CB -0.243 28.588 28.738 0.155 0.000 0.907 21 Q HN 0.890 nan 8.270 nan 0.000 0.439 22 Q N -0.113 119.740 119.800 0.088 0.000 2.291 22 Q HA -0.127 4.215 4.340 0.002 0.000 0.205 22 Q C 1.660 177.684 176.000 0.039 0.000 0.970 22 Q CA 0.936 56.806 55.803 0.112 0.000 0.876 22 Q CB -0.202 28.575 28.738 0.066 0.000 0.935 22 Q HN 0.250 nan 8.270 nan 0.000 0.455 23 I N 0.447 120.993 120.570 -0.040 0.000 2.142 23 I HA -0.251 3.921 4.170 0.002 0.000 0.240 23 I C 1.946 177.983 176.117 -0.133 0.000 1.078 23 I CA 0.935 62.197 61.300 -0.064 0.000 1.343 23 I CB -0.242 37.716 38.000 -0.069 0.000 1.046 23 I HN 0.212 nan 8.210 nan 0.000 0.405 24 L N -0.723 120.274 121.223 -0.377 0.000 2.005 24 L HA -0.169 4.172 4.340 0.002 0.000 0.207 24 L C 2.243 178.779 176.870 -0.557 0.000 1.072 24 L CA 1.890 56.255 54.840 -0.792 0.000 0.744 24 L CB -0.938 40.071 42.059 -1.751 0.000 0.895 24 L HN 0.098 nan 8.230 nan 0.000 0.433 25 F N -0.419 119.400 119.950 -0.219 0.000 2.095 25 F HA -0.281 4.247 4.527 0.002 0.000 0.298 25 F C 2.742 178.612 175.800 0.118 0.000 1.104 25 F CA 1.617 59.671 58.000 0.090 0.000 1.232 25 F CB -0.825 38.213 39.000 0.064 0.000 0.987 25 F HN 0.160 nan 8.300 nan 0.000 0.475 26 Q N 0.237 120.173 119.800 0.227 0.000 2.197 26 Q HA -0.261 4.080 4.340 0.002 0.000 0.211 26 Q C 2.125 178.226 176.000 0.169 0.000 0.993 26 Q CA 2.221 58.118 55.803 0.157 0.000 0.883 26 Q CB -0.327 28.464 28.738 0.089 0.000 0.916 26 Q HN 0.406 nan 8.270 nan 0.000 0.418 27 A N -0.995 121.937 122.820 0.187 0.000 1.874 27 A HA -0.137 4.185 4.320 0.002 0.000 0.214 27 A C 1.875 179.647 177.584 0.312 0.000 1.189 27 A CA 1.099 53.260 52.037 0.206 0.000 0.615 27 A CB -1.062 18.072 19.000 0.222 0.000 0.830 27 A HN 0.635 nan 8.150 nan 0.000 0.443 28 Y N 2.012 122.537 120.300 0.375 0.000 2.193 28 Y HA -0.258 4.294 4.550 0.003 0.000 0.285 28 Y C 2.025 178.058 175.900 0.220 0.000 1.166 28 Y CA 2.197 60.563 58.100 0.443 0.000 1.181 28 Y CB -0.102 38.680 38.460 0.536 0.000 0.976 28 Y HN 0.605 nan 8.280 nan 0.000 0.520 29 E N -1.215 119.203 120.200 0.364 0.000 2.445 29 E HA 0.030 4.382 4.350 0.002 0.000 0.189 29 E C 1.540 178.190 176.600 0.084 0.000 1.069 29 E CA 0.082 56.600 56.400 0.197 0.000 0.871 29 E CB 0.162 29.995 29.700 0.223 0.000 0.991 29 E HN 0.253 nan 8.360 nan 0.000 0.481 30 R N 0.016 120.552 120.500 0.061 0.000 2.310 30 R HA 0.257 4.598 4.340 0.002 0.000 0.199 30 R C 0.034 176.314 176.300 -0.033 0.000 0.891 30 R CA 0.553 56.662 56.100 0.015 0.000 1.060 30 R CB 0.946 31.258 30.300 0.020 0.000 1.188 30 R HN 0.010 nan 8.270 nan 0.000 0.607 31 Q N 0.287 120.055 119.800 -0.054 0.000 2.331 31 Q HA 0.128 4.469 4.340 0.002 0.000 0.249 31 Q C -0.869 175.005 176.000 -0.210 0.000 0.913 31 Q CA -0.125 55.598 55.803 -0.133 0.000 0.874 31 Q CB 1.783 30.446 28.738 -0.126 0.000 1.384 31 Q HN 0.214 nan 8.270 nan 0.000 0.427 32 K N 0.933 121.140 120.400 -0.322 0.000 2.417 32 K HA 0.187 4.508 4.320 0.002 0.000 0.196 32 K C -0.174 176.292 176.600 -0.223 0.000 1.023 32 K CA 0.151 56.197 56.287 -0.403 0.000 1.122 32 K CB 0.304 32.293 32.500 -0.852 0.000 0.850 32 K HN 0.220 nan 8.250 nan 0.000 0.521 33 N N 2.567 121.115 118.700 -0.253 0.000 2.723 33 N HA 0.162 4.904 4.740 0.002 0.000 0.290 33 N C -2.797 172.566 175.510 -0.244 0.000 1.882 33 N CA -1.426 51.502 53.050 -0.203 0.000 0.851 33 N CB 1.303 39.713 38.487 -0.128 0.000 1.234 33 N HN 0.133 nan 8.380 nan 0.000 0.491 34 P HA 0.029 nan 4.420 nan 0.000 0.268 34 P C 0.103 177.307 177.300 -0.161 0.000 1.205 34 P CA 0.041 62.934 63.100 -0.344 0.000 0.771 34 P CB 1.101 32.442 31.700 -0.598 0.000 0.858 35 S N 3.034 118.674 115.700 -0.101 0.000 2.625 35 S HA 0.139 4.611 4.470 0.002 0.000 0.262 35 S C 1.445 176.042 174.600 -0.006 0.000 1.223 35 S CA -0.511 57.666 58.200 -0.038 0.000 0.993 35 S CB 0.262 63.441 63.200 -0.036 0.000 1.051 35 S HN 0.336 nan 8.310 nan 0.000 0.562 36 K N 1.113 121.522 120.400 0.014 0.000 1.991 36 K HA -0.112 4.210 4.320 0.002 0.000 0.212 36 K C 1.978 178.589 176.600 0.018 0.000 1.049 36 K CA 1.775 58.078 56.287 0.026 0.000 0.932 36 K CB -1.117 31.392 32.500 0.015 0.000 0.717 36 K HN 0.652 nan 8.250 nan 0.000 0.441 37 E N 1.226 121.429 120.200 0.004 0.000 2.077 37 E HA -0.138 4.213 4.350 0.002 0.000 0.193 37 E C 2.117 178.715 176.600 -0.004 0.000 0.989 37 E CA 1.135 57.536 56.400 0.001 0.000 0.800 37 E CB -0.159 29.538 29.700 -0.004 0.000 0.746 37 E HN 0.359 nan 8.360 nan 0.000 0.452 38 E N 0.112 120.299 120.200 -0.022 0.000 2.077 38 E HA -0.135 4.217 4.350 0.002 0.000 0.193 38 E C 2.046 178.633 176.600 -0.022 0.000 0.989 38 E CA 0.984 57.362 56.400 -0.038 0.000 0.800 38 E CB 0.003 29.651 29.700 -0.086 0.000 0.746 38 E HN 0.022 nan 8.360 nan 0.000 0.452 39 R N 0.500 120.995 120.500 -0.009 0.000 2.096 39 R HA -0.150 4.192 4.340 0.002 0.000 0.240 39 R C 2.101 178.441 176.300 0.066 0.000 1.139 39 R CA 1.602 57.729 56.100 0.045 0.000 0.952 39 R CB -0.063 30.293 30.300 0.094 0.000 0.854 39 R HN 0.135 nan 8.270 nan 0.000 0.436 40 E N -0.521 119.708 120.200 0.049 0.000 2.204 40 E HA -0.155 4.197 4.350 0.002 0.000 0.195 40 E C 1.898 178.521 176.600 0.038 0.000 0.990 40 E CA 1.500 57.927 56.400 0.045 0.000 0.821 40 E CB -0.144 29.575 29.700 0.031 0.000 0.750 40 E HN 0.403 nan 8.360 nan 0.000 0.477 41 T N 1.910 116.480 114.554 0.026 0.000 2.701 41 T HA -0.100 4.252 4.350 0.002 0.000 0.263 41 T C 1.772 176.491 174.700 0.033 0.000 1.040 41 T CA 0.579 62.693 62.100 0.022 0.000 1.147 41 T CB -0.095 68.779 68.868 0.010 0.000 0.865 41 T HN 0.038 nan 8.240 nan 0.000 0.426 42 L N 1.245 122.492 121.223 0.040 0.000 2.261 42 L HA -0.029 4.313 4.340 0.002 0.000 0.216 42 L C 2.470 179.380 176.870 0.068 0.000 1.114 42 L CA 1.091 55.960 54.840 0.049 0.000 0.777 42 L CB -1.531 40.574 42.059 0.077 0.000 0.910 42 L HN 0.172 nan 8.230 nan 0.000 0.440 43 V N -0.529 119.435 119.914 0.083 0.000 2.283 43 V HA -0.205 3.916 4.120 0.002 0.000 0.243 43 V C 2.637 178.775 176.094 0.074 0.000 1.039 43 V CA 1.456 63.815 62.300 0.098 0.000 1.016 43 V CB -0.246 31.633 31.823 0.093 0.000 0.650 43 V HN 0.420 nan 8.190 nan 0.000 0.449 44 E N 0.557 120.788 120.200 0.052 0.000 2.035 44 E HA -0.283 4.068 4.350 0.002 0.000 0.204 44 E C 2.139 178.762 176.600 0.039 0.000 1.025 44 E CA 1.894 58.318 56.400 0.040 0.000 0.835 44 E CB -0.344 29.373 29.700 0.029 0.000 0.764 44 E HN 0.549 nan 8.360 nan 0.000 0.457 45 E N -0.177 120.043 120.200 0.034 0.000 2.273 45 E HA -0.165 4.186 4.350 0.002 0.000 0.198 45 E C 2.229 178.849 176.600 0.032 0.000 1.002 45 E CA 0.858 57.274 56.400 0.027 0.000 0.828 45 E CB -0.436 29.275 29.700 0.019 0.000 0.747 45 E HN 0.365 nan 8.360 nan 0.000 0.491 46 C N 0.599 119.931 119.300 0.054 0.000 2.538 46 C HA 0.071 4.532 4.460 0.002 0.000 0.281 46 C C 2.384 177.418 174.990 0.073 0.000 1.320 46 C CA -0.184 58.880 59.018 0.077 0.000 1.714 46 C CB -0.739 27.090 27.740 0.148 0.000 2.095 46 C HN 0.429 nan 8.230 nan 0.000 0.497 47 N N 1.124 119.866 118.700 0.070 0.000 2.043 47 N HA -0.146 4.595 4.740 0.002 0.000 0.193 47 N C 1.898 177.427 175.510 0.032 0.000 1.037 47 N CA 1.164 54.245 53.050 0.051 0.000 0.851 47 N CB -0.590 37.927 38.487 0.049 0.000 1.027 47 N HN 0.550 nan 8.380 nan 0.000 0.422 48 R N 1.097 121.614 120.500 0.029 0.000 2.088 48 R HA -0.099 4.243 4.340 0.002 0.000 0.232 48 R C 2.086 178.397 176.300 0.018 0.000 1.136 48 R CA 1.794 57.906 56.100 0.020 0.000 0.926 48 R CB -0.506 29.805 30.300 0.019 0.000 0.837 48 R HN 0.161 nan 8.270 nan 0.000 0.429 49 A N 1.210 124.042 122.820 0.020 0.000 1.997 49 A HA -0.216 4.105 4.320 0.002 0.000 0.221 49 A C 2.018 179.611 177.584 0.015 0.000 1.172 49 A CA 1.874 53.922 52.037 0.017 0.000 0.645 49 A CB -0.502 18.509 19.000 0.018 0.000 0.813 49 A HN 0.506 nan 8.150 nan 0.000 0.454 50 E N -0.696 119.514 120.200 0.018 0.000 2.072 50 E HA -0.122 4.230 4.350 0.002 0.000 0.190 50 E C 2.241 178.841 176.600 -0.000 0.000 0.982 50 E CA 1.106 57.510 56.400 0.007 0.000 0.803 50 E CB -0.571 29.130 29.700 0.003 0.000 0.755 50 E HN 0.674 nan 8.360 nan 0.000 0.453 51 C N 1.289 120.591 119.300 0.004 0.000 2.413 51 C HA -0.153 4.309 4.460 0.002 0.000 0.278 51 C C 2.696 177.687 174.990 0.001 0.000 1.224 51 C CA 0.974 59.993 59.018 0.002 0.000 1.732 51 C CB -1.248 26.495 27.740 0.005 0.000 2.050 51 C HN 0.535 nan 8.230 nan 0.000 0.463 52 I N -0.252 120.321 120.570 0.004 0.000 3.241 52 I HA -0.129 4.042 4.170 0.002 0.000 0.280 52 I C 2.022 178.140 176.117 0.002 0.000 1.320 52 I CA 1.418 62.720 61.300 0.004 0.000 1.413 52 I CB -0.541 37.462 38.000 0.006 0.000 1.060 52 I HN 0.409 nan 8.210 nan 0.000 0.500 53 Q N 1.223 121.023 119.800 0.001 0.000 2.324 53 Q HA 0.097 4.438 4.340 0.002 0.000 0.207 53 Q C 1.799 177.797 176.000 -0.004 0.000 0.928 53 Q CA 0.663 56.466 55.803 -0.001 0.000 0.890 53 Q CB 0.114 28.852 28.738 -0.001 0.000 1.001 53 Q HN 0.569 nan 8.270 nan 0.000 0.517 54 R N 0.212 120.708 120.500 -0.006 0.000 2.325 54 R HA 0.064 4.406 4.340 0.002 0.000 0.214 54 R C 0.496 176.792 176.300 -0.006 0.000 0.961 54 R CA 0.455 56.550 56.100 -0.009 0.000 1.086 54 R CB -0.123 30.169 30.300 -0.013 0.000 1.037 54 R HN 0.335 nan 8.270 nan 0.000 0.493 55 G N 0.815 109.613 108.800 -0.003 0.000 2.305 55 G HA2 -0.254 3.707 3.960 0.002 0.000 0.287 55 G HA3 -0.254 3.707 3.960 0.002 0.000 0.287 55 G C -0.132 174.767 174.900 -0.002 0.000 1.036 55 G CA 0.350 45.449 45.100 -0.002 0.000 0.887 55 G HN 0.185 nan 8.290 nan 0.000 0.505 56 V N -0.262 119.651 119.914 -0.002 0.000 2.715 56 V HA 0.740 4.862 4.120 0.002 0.000 0.310 56 V C 0.792 176.886 176.094 0.001 0.000 1.054 56 V CA -0.083 62.216 62.300 -0.001 0.000 0.928 56 V CB 1.961 33.782 31.823 -0.003 0.000 1.007 56 V HN 0.608 nan 8.190 nan 0.000 0.437 57 S N 4.261 119.962 115.700 0.002 0.000 2.545 57 S HA 0.293 4.764 4.470 0.002 0.000 0.275 57 S C -1.451 173.152 174.600 0.004 0.000 1.299 57 S CA -1.036 57.166 58.200 0.003 0.000 1.048 57 S CB 1.240 64.441 63.200 0.003 0.000 0.938 57 S HN 0.578 nan 8.310 nan 0.000 0.496 58 P HA -0.186 nan 4.420 nan 0.000 0.220 58 P C 1.499 178.804 177.300 0.008 0.000 1.155 58 P CA 1.916 65.021 63.100 0.008 0.000 0.880 58 P CB -0.098 31.607 31.700 0.009 0.000 0.790 59 S N -2.085 113.619 115.700 0.007 0.000 2.402 59 S HA -0.113 4.359 4.470 0.002 0.000 0.229 59 S C 1.319 175.923 174.600 0.006 0.000 1.021 59 S CA 0.784 58.988 58.200 0.007 0.000 0.974 59 S CB -0.729 62.475 63.200 0.005 0.000 0.800 59 S HN 0.166 nan 8.310 nan 0.000 0.484 60 Q N 0.895 120.698 119.800 0.005 0.000 3.091 60 Q HA 0.498 4.840 4.340 0.002 0.000 0.301 60 Q C 0.741 176.744 176.000 0.006 0.000 1.337 60 Q CA -0.121 55.685 55.803 0.005 0.000 1.083 60 Q CB 0.692 29.432 28.738 0.003 0.000 1.477 60 Q HN 0.598 nan 8.270 nan 0.000 0.537 61 A N 1.310 124.136 122.820 0.009 0.000 2.119 61 A HA -0.140 4.181 4.320 0.002 0.000 0.217 61 A C 1.757 179.349 177.584 0.012 0.000 1.153 61 A CA 0.763 52.807 52.037 0.012 0.000 0.692 61 A CB 0.040 19.050 19.000 0.017 0.000 0.799 61 A HN 0.502 nan 8.150 nan 0.000 0.458 62 Q N 0.290 120.096 119.800 0.010 0.000 2.451 62 Q HA -0.002 4.340 4.340 0.002 0.000 0.206 62 Q C 1.614 177.617 176.000 0.006 0.000 0.947 62 Q CA 1.210 57.019 55.803 0.009 0.000 0.937 62 Q CB -0.618 28.125 28.738 0.008 0.000 1.025 62 Q HN 0.455 nan 8.270 nan 0.000 0.511 63 G N 1.955 110.757 108.800 0.003 0.000 2.442 63 G HA2 -0.232 3.729 3.960 0.002 0.000 0.219 63 G HA3 -0.232 3.729 3.960 0.002 0.000 0.219 63 G C 1.532 176.429 174.900 -0.004 0.000 1.141 63 G CA 0.815 45.914 45.100 -0.001 0.000 0.763 63 G HN 0.369 nan 8.290 nan 0.000 0.554 64 L N 0.588 121.808 121.223 -0.005 0.000 2.103 64 L HA -0.035 4.306 4.340 0.002 0.000 0.215 64 L C 2.220 179.083 176.870 -0.012 0.000 1.080 64 L CA 1.051 55.883 54.840 -0.013 0.000 0.764 64 L CB -1.111 40.943 42.059 -0.010 0.000 0.890 64 L HN 0.566 nan 8.230 nan 0.000 0.435 65 G N -0.898 107.903 108.800 0.002 0.000 2.539 65 G HA2 -0.363 3.598 3.960 0.002 0.000 0.256 65 G HA3 -0.363 3.598 3.960 0.002 0.000 0.256 65 G C 0.707 175.621 174.900 0.024 0.000 1.233 65 G CA 0.138 45.243 45.100 0.007 0.000 0.936 65 G HN 0.181 nan 8.290 nan 0.000 0.571 66 S N 0.955 116.672 115.700 0.029 0.000 2.413 66 S HA -0.181 4.290 4.470 0.002 0.000 0.237 66 S C 1.574 176.265 174.600 0.153 0.000 1.044 66 S CA 1.759 60.002 58.200 0.071 0.000 1.024 66 S CB -0.298 62.931 63.200 0.049 0.000 0.829 66 S HN 0.630 nan 8.310 nan 0.000 0.475 67 N N 1.635 120.343 118.700 0.014 0.000 2.441 67 N HA 0.126 4.867 4.740 0.002 0.000 0.225 67 N C -0.432 175.072 175.510 -0.010 0.000 1.208 67 N CA 0.042 52.988 53.050 -0.173 0.000 0.847 67 N CB -0.206 38.107 38.487 -0.290 0.000 1.121 67 N HN 0.320 nan 8.380 nan 0.000 0.479 68 L N 0.587 121.928 121.223 0.197 0.000 2.260 68 L HA 0.249 4.591 4.340 0.002 0.000 0.289 68 L C -0.227 176.799 176.870 0.259 0.000 1.057 68 L CA -0.487 54.447 54.840 0.158 0.000 0.811 68 L CB 1.139 43.248 42.059 0.083 0.000 1.184 68 L HN -0.206 nan 8.230 nan 0.000 0.429 69 V N 5.287 125.333 119.914 0.219 0.000 2.377 69 V HA 0.120 4.242 4.120 0.002 0.000 0.254 69 V C 0.861 177.003 176.094 0.080 0.000 1.060 69 V CA 0.140 62.553 62.300 0.188 0.000 1.068 69 V CB -0.329 31.646 31.823 0.252 0.000 1.113 69 V HN 0.961 nan 8.190 nan 0.000 0.484 70 T N 1.383 115.917 114.554 -0.033 0.000 2.898 70 T HA 0.152 4.503 4.350 0.002 0.000 0.301 70 T C 1.157 175.879 174.700 0.037 0.000 1.049 70 T CA 0.015 62.099 62.100 -0.027 0.000 1.095 70 T CB 1.000 69.805 68.868 -0.104 0.000 0.976 70 T HN 0.822 nan 8.240 nan 0.000 0.539 71 E N 1.368 121.604 120.200 0.060 0.000 2.338 71 E HA -0.093 4.259 4.350 0.002 0.000 0.197 71 E C 1.448 178.131 176.600 0.140 0.000 1.007 71 E CA 0.744 57.210 56.400 0.111 0.000 0.849 71 E CB -0.645 29.107 29.700 0.086 0.000 0.774 71 E HN 0.479 nan 8.360 nan 0.000 0.506 72 V N 1.125 121.085 119.914 0.077 0.000 2.427 72 V HA -0.190 3.932 4.120 0.002 0.000 0.248 72 V C 2.397 178.603 176.094 0.186 0.000 1.051 72 V CA 2.037 64.395 62.300 0.097 0.000 1.048 72 V CB -0.589 31.240 31.823 0.009 0.000 0.666 72 V HN 0.314 nan 8.190 nan 0.000 0.456 73 R N -0.428 120.146 120.500 0.123 0.000 2.148 73 R HA -0.027 4.314 4.340 0.002 0.000 0.223 73 R C 2.225 178.830 176.300 0.508 0.000 1.088 73 R CA 0.899 57.128 56.100 0.214 0.000 0.985 73 R CB -0.392 29.823 30.300 -0.142 0.000 0.880 73 R HN 0.416 nan 8.270 nan 0.000 0.451 74 V N 0.413 120.591 119.914 0.440 0.000 2.379 74 V HA -0.243 3.879 4.120 0.002 0.000 0.245 74 V C 1.944 178.319 176.094 0.468 0.000 1.044 74 V CA 1.467 64.008 62.300 0.402 0.000 1.036 74 V CB -0.550 31.469 31.823 0.327 0.000 0.664 74 V HN 0.242 nan 8.190 nan 0.000 0.453 75 Y N 1.682 122.163 120.300 0.301 0.000 2.049 75 Y HA -0.297 4.254 4.550 0.002 0.000 0.277 75 Y C 2.458 178.529 175.900 0.285 0.000 1.143 75 Y CA 2.408 60.672 58.100 0.273 0.000 1.115 75 Y CB -0.593 37.960 38.460 0.156 0.000 0.975 75 Y HN 0.313 nan 8.280 nan 0.000 0.487 76 N N -0.899 118.041 118.700 0.399 0.000 2.094 76 N HA -0.306 4.435 4.740 0.002 0.000 0.191 76 N C 1.697 177.300 175.510 0.156 0.000 1.023 76 N CA 1.411 54.611 53.050 0.250 0.000 0.857 76 N CB -0.753 37.891 38.487 0.261 0.000 1.013 76 N HN 0.577 nan 8.380 nan 0.000 0.426 77 W N 1.419 122.713 121.300 -0.009 0.000 2.318 77 W HA -0.207 4.455 4.660 0.003 0.000 0.313 77 W C 1.682 177.973 176.519 -0.381 0.000 1.221 77 W CA 1.427 58.606 57.345 -0.277 0.000 1.266 77 W CB -0.417 28.691 29.460 -0.588 0.000 1.150 77 W HN -0.027 nan 8.180 nan 0.000 0.496 78 F N 0.268 120.339 119.950 0.200 0.000 2.113 78 F HA -0.104 4.424 4.527 0.003 0.000 0.297 78 F C 2.634 178.378 175.800 -0.092 0.000 1.103 78 F CA 2.025 60.091 58.000 0.111 0.000 1.248 78 F CB -1.513 37.545 39.000 0.096 0.000 0.999 78 F HN -0.040 nan 8.300 nan 0.000 0.475 79 A N 0.103 122.895 122.820 -0.046 0.000 1.884 79 A HA -0.352 3.969 4.320 0.002 0.000 0.219 79 A C 2.001 179.537 177.584 -0.079 0.000 1.197 79 A CA 2.570 54.537 52.037 -0.116 0.000 0.637 79 A CB -1.387 17.512 19.000 -0.169 0.000 0.827 79 A HN 0.510 nan 8.150 nan 0.000 0.450 80 N N -2.101 116.528 118.700 -0.120 0.000 2.270 80 N HA -0.111 4.630 4.740 0.002 0.000 0.181 80 N C 1.886 177.244 175.510 -0.253 0.000 1.016 80 N CA 0.774 53.731 53.050 -0.154 0.000 0.870 80 N CB -0.015 38.381 38.487 -0.152 0.000 0.979 80 N HN 0.262 nan 8.380 nan 0.000 0.431 81 R N 0.749 121.002 120.500 -0.411 0.000 2.115 81 R HA 0.167 4.508 4.340 0.002 0.000 0.226 81 R C 1.827 178.031 176.300 -0.159 0.000 1.100 81 R CA 0.971 56.755 56.100 -0.527 0.000 0.980 81 R CB -0.086 29.539 30.300 -1.125 0.000 0.875 81 R HN 0.231 nan 8.270 nan 0.000 0.445 82 R N -0.097 120.407 120.500 0.007 0.000 2.092 82 R HA -0.030 4.311 4.340 0.002 0.000 0.231 82 R C 2.000 178.283 176.300 -0.028 0.000 1.119 82 R CA 1.235 57.366 56.100 0.052 0.000 0.970 82 R CB -0.152 30.173 30.300 0.042 0.000 0.864 82 R HN 0.125 nan 8.270 nan 0.000 0.440 83 K N 1.051 121.421 120.400 -0.049 0.000 2.059 83 K HA -0.218 4.103 4.320 0.002 0.000 0.212 83 K C 1.813 178.380 176.600 -0.053 0.000 1.050 83 K CA 1.811 58.072 56.287 -0.043 0.000 0.927 83 K CB -0.077 32.398 32.500 -0.041 0.000 0.714 83 K HN 0.284 nan 8.250 nan 0.000 0.447 84 E N 0.212 120.361 120.200 -0.086 0.000 2.409 84 E HA -0.161 4.190 4.350 0.002 0.000 0.198 84 E C 1.552 178.071 176.600 -0.134 0.000 1.024 84 E CA 0.653 57.004 56.400 -0.082 0.000 0.861 84 E CB 0.124 29.752 29.700 -0.120 0.000 0.788 84 E HN 0.340 nan 8.360 nan 0.000 0.521 85 E N 0.362 120.453 120.200 -0.182 0.000 2.299 85 E HA 0.045 4.397 4.350 0.002 0.000 0.193 85 E C 0.434 176.783 176.600 -0.418 0.000 0.998 85 E CA 0.017 56.183 56.400 -0.390 0.000 0.851 85 E CB 0.293 29.850 29.700 -0.239 0.000 0.795 85 E HN 0.073 nan 8.360 nan 0.000 0.492 86 A N 2.026 124.757 122.820 -0.149 0.000 2.899 86 A HA 0.178 4.499 4.320 0.002 0.000 0.287 86 A C -0.049 177.605 177.584 0.116 0.000 1.715 86 A CA -0.111 51.910 52.037 -0.026 0.000 1.393 86 A CB -0.868 18.133 19.000 0.003 0.000 1.070 86 A HN 0.215 nan 8.150 nan 0.000 0.587 87 F N 1.380 121.342 119.950 0.020 0.000 2.840 87 F HA 0.779 5.307 4.527 0.002 0.000 0.382 87 F C 0.625 176.448 175.800 0.038 0.000 1.304 87 F CA -1.958 56.057 58.000 0.025 0.000 1.120 87 F CB -0.069 38.944 39.000 0.020 0.000 1.607 87 F HN 0.461 nan 8.300 nan 0.000 0.482 88 R N -0.498 120.060 120.500 0.097 0.000 2.884 88 R HA 0.370 4.712 4.340 0.002 0.000 0.199 88 R C 0.552 176.706 176.300 -0.244 0.000 1.508 88 R CA 0.361 56.433 56.100 -0.047 0.000 0.952 88 R CB -0.628 29.649 30.300 -0.038 0.000 2.325 88 R HN 0.931 nan 8.270 nan 0.000 0.514 89 H N -0.788 118.094 119.070 -0.314 0.000 4.884 89 H HA -0.333 4.224 4.556 0.002 0.000 0.061 89 H C -0.141 175.048 175.328 -0.231 0.000 0.590 89 H CA 4.186 60.028 56.048 -0.344 0.000 0.961 89 H CB -1.186 28.207 29.762 -0.614 0.000 0.443 89 H HN 1.069 nan 8.280 nan 0.000 0.794 90 K N 0.000 120.257 120.400 -0.238 0.000 2.780 90 K HA 0.000 4.321 4.320 0.002 0.000 0.191 90 K CA 0.000 nan 56.287 nan 0.000 0.838 90 K CB 0.000 nan 32.500 nan 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543