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 2g42_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNIDEIERK IDEAIEKEDY ETLLSLLNKR KELXEGLPKD KLSEILEKDR DATA SEQUENCE KRLEIIEKRK TALFQEINVI REARSSLQK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.900 174.900 0.000 0.000 0.946 0 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 I N 0.946 121.517 120.570 0.002 0.000 2.208 3 I HA -0.221 3.951 4.170 0.004 0.000 0.245 3 I C 1.328 177.446 176.117 0.003 0.000 1.097 3 I CA 1.906 63.207 61.300 0.003 0.000 1.363 3 I CB -0.364 37.638 38.000 0.003 0.000 1.051 3 I HN 0.522 nan 8.210 nan 0.000 0.413 4 D N 0.128 120.529 120.400 0.002 0.000 2.117 4 D HA -0.230 4.412 4.640 0.004 0.000 0.197 4 D C 2.090 178.391 176.300 0.001 0.000 0.987 4 D CA 1.371 55.372 54.000 0.002 0.000 0.829 4 D CB -0.206 40.595 40.800 0.001 0.000 0.961 4 D HN 0.550 nan 8.370 nan 0.000 0.460 5 E N 0.156 120.357 120.200 0.001 0.000 2.072 5 E HA -0.107 4.245 4.350 0.004 0.000 0.191 5 E C 2.336 178.936 176.600 0.000 0.000 0.985 5 E CA 0.375 56.775 56.400 -0.000 0.000 0.801 5 E CB 0.016 29.716 29.700 -0.001 0.000 0.750 5 E HN 0.224 nan 8.360 nan 0.000 0.452 6 I N 1.297 121.868 120.570 0.001 0.000 2.179 6 I HA -0.260 3.912 4.170 0.004 0.000 0.242 6 I C 2.344 178.463 176.117 0.003 0.000 1.088 6 I CA 1.026 62.328 61.300 0.002 0.000 1.357 6 I CB -0.243 37.759 38.000 0.004 0.000 1.051 6 I HN 0.104 nan 8.210 nan 0.000 0.409 7 E N 0.456 120.658 120.200 0.004 0.000 2.160 7 E HA -0.251 4.101 4.350 0.004 0.000 0.195 7 E C 2.194 178.796 176.600 0.003 0.000 0.991 7 E CA 1.125 57.528 56.400 0.005 0.000 0.810 7 E CB -0.273 29.430 29.700 0.005 0.000 0.742 7 E HN 0.446 nan 8.360 nan 0.000 0.466 8 R N 0.894 121.394 120.500 0.001 0.000 2.075 8 R HA -0.023 4.320 4.340 0.004 0.000 0.226 8 R C 2.232 178.530 176.300 -0.003 0.000 1.114 8 R CA 0.993 57.093 56.100 -0.001 0.000 0.972 8 R CB 0.159 30.458 30.300 -0.002 0.000 0.869 8 R HN -0.025 nan 8.270 nan 0.000 0.437 9 K N 0.202 120.600 120.400 -0.004 0.000 2.147 9 K HA -0.112 4.210 4.320 0.004 0.000 0.205 9 K C 2.033 178.628 176.600 -0.007 0.000 1.049 9 K CA 1.184 57.467 56.287 -0.007 0.000 0.936 9 K CB -0.083 32.414 32.500 -0.006 0.000 0.722 9 K HN 0.250 nan 8.250 nan 0.000 0.446 10 I N 1.622 122.191 120.570 -0.001 0.000 2.179 10 I HA -0.298 3.875 4.170 0.004 0.000 0.242 10 I C 1.776 177.895 176.117 0.003 0.000 1.088 10 I CA 1.323 62.626 61.300 0.005 0.000 1.357 10 I CB -0.200 37.807 38.000 0.012 0.000 1.051 10 I HN 0.147 nan 8.210 nan 0.000 0.409 11 D N 0.472 120.873 120.400 0.002 0.000 2.144 11 D HA -0.163 4.479 4.640 0.004 0.000 0.200 11 D C 2.049 178.342 176.300 -0.010 0.000 0.978 11 D CA 1.082 55.083 54.000 0.001 0.000 0.833 11 D CB -0.168 40.633 40.800 0.003 0.000 0.961 11 D HN 0.433 nan 8.370 nan 0.000 0.470 12 E N 0.764 120.955 120.200 -0.016 0.000 2.110 12 E HA -0.128 4.225 4.350 0.004 0.000 0.193 12 E C 2.085 178.657 176.600 -0.046 0.000 0.988 12 E CA 0.981 57.365 56.400 -0.026 0.000 0.804 12 E CB -0.002 29.684 29.700 -0.023 0.000 0.745 12 E HN 0.176 nan 8.360 nan 0.000 0.458 13 A N 0.816 123.608 122.820 -0.047 0.000 1.969 13 A HA -0.127 4.196 4.320 0.004 0.000 0.218 13 A C 2.109 179.616 177.584 -0.130 0.000 1.169 13 A CA 0.867 52.855 52.037 -0.082 0.000 0.635 13 A CB -0.393 18.575 19.000 -0.054 0.000 0.810 13 A HN 0.132 nan 8.150 nan 0.000 0.445 14 I N -0.822 119.709 120.570 -0.066 0.000 2.233 14 I HA -0.217 3.956 4.170 0.004 0.000 0.243 14 I C 2.517 178.594 176.117 -0.066 0.000 1.093 14 I CA 1.643 62.919 61.300 -0.040 0.000 1.380 14 I CB -0.318 37.703 38.000 0.035 0.000 1.067 14 I HN 0.517 nan 8.210 nan 0.000 0.413 15 E N 1.821 121.992 120.200 -0.049 0.000 2.085 15 E HA -0.278 4.074 4.350 0.004 0.000 0.194 15 E C 2.122 178.678 176.600 -0.074 0.000 0.994 15 E CA 2.078 58.452 56.400 -0.043 0.000 0.801 15 E CB 0.005 29.687 29.700 -0.030 0.000 0.743 15 E HN 0.394 nan 8.360 nan 0.000 0.453 16 K N 0.834 121.169 120.400 -0.109 0.000 2.458 16 K HA 0.065 4.388 4.320 0.004 0.000 0.194 16 K C 0.282 176.759 176.600 -0.206 0.000 1.024 16 K CA 0.784 56.998 56.287 -0.123 0.000 1.108 16 K CB -0.579 31.861 32.500 -0.101 0.000 0.846 16 K HN 0.416 nan 8.250 nan 0.000 0.518 17 E N 0.305 120.303 120.200 -0.336 0.000 2.586 17 E HA -0.160 4.192 4.350 0.004 0.000 0.259 17 E C -0.637 175.476 176.600 -0.811 0.000 1.107 17 E CA 0.668 56.661 56.400 -0.678 0.000 0.754 17 E CB -1.266 28.267 29.700 -0.277 0.000 1.335 17 E HN 0.627 nan 8.360 nan 0.000 0.411 18 D N -0.344 119.705 120.400 -0.585 0.000 2.564 18 D HA 0.120 4.763 4.640 0.004 0.000 0.226 18 D C 0.201 176.332 176.300 -0.282 0.000 1.149 18 D CA -0.232 53.571 54.000 -0.329 0.000 0.994 18 D CB -0.055 40.641 40.800 -0.174 0.000 1.029 18 D HN 0.133 nan 8.370 nan 0.000 0.517 19 Y N 0.707 121.002 120.300 -0.008 0.000 2.457 19 Y HA 0.028 4.579 4.550 0.002 0.000 0.292 19 Y C 2.184 178.080 175.900 -0.006 0.000 1.125 19 Y CA 0.384 58.480 58.100 -0.007 0.000 1.254 19 Y CB -0.015 38.439 38.460 -0.009 0.000 1.012 19 Y HN 0.305 nan 8.280 nan 0.000 0.555 20 E N -0.070 120.195 120.200 0.109 0.000 2.072 20 E HA -0.131 4.221 4.350 0.004 0.000 0.191 20 E C 2.079 178.700 176.600 0.035 0.000 0.985 20 E CA 1.876 58.313 56.400 0.062 0.000 0.801 20 E CB -0.159 29.563 29.700 0.037 0.000 0.750 20 E HN 0.269 nan 8.360 nan 0.000 0.452 21 T N 1.032 115.592 114.554 0.010 0.000 2.821 21 T HA -0.135 4.217 4.350 0.004 0.000 0.267 21 T C 1.641 176.347 174.700 0.011 0.000 1.046 21 T CA 1.018 63.117 62.100 -0.001 0.000 1.139 21 T CB -0.290 68.564 68.868 -0.024 0.000 0.871 21 T HN 0.093 nan 8.240 nan 0.000 0.454 22 L N 1.105 122.342 121.223 0.024 0.000 1.989 22 L HA -0.044 4.298 4.340 0.004 0.000 0.211 22 L C 2.064 178.963 176.870 0.050 0.000 1.071 22 L CA 1.634 56.502 54.840 0.047 0.000 0.749 22 L CB -1.037 41.084 42.059 0.102 0.000 0.890 22 L HN 0.116 nan 8.230 nan 0.000 0.431 23 L N -0.691 120.568 121.223 0.060 0.000 2.013 23 L HA -0.224 4.118 4.340 0.004 0.000 0.212 23 L C 2.869 179.756 176.870 0.028 0.000 1.073 23 L CA 2.122 56.988 54.840 0.044 0.000 0.753 23 L CB -1.441 40.645 42.059 0.045 0.000 0.890 23 L HN 0.481 nan 8.230 nan 0.000 0.432 24 S N -1.115 114.599 115.700 0.024 0.000 2.356 24 S HA -0.133 4.340 4.470 0.004 0.000 0.223 24 S C 2.074 176.682 174.600 0.013 0.000 1.032 24 S CA 1.117 59.326 58.200 0.015 0.000 1.005 24 S CB -0.221 62.986 63.200 0.011 0.000 0.867 24 S HN 0.354 nan 8.310 nan 0.000 0.449 25 L N 0.928 122.159 121.223 0.013 0.000 2.083 25 L HA -0.065 4.277 4.340 0.004 0.000 0.209 25 L C 2.381 179.259 176.870 0.013 0.000 1.083 25 L CA 1.013 55.860 54.840 0.011 0.000 0.752 25 L CB -0.456 41.608 42.059 0.009 0.000 0.899 25 L HN 0.340 nan 8.230 nan 0.000 0.433 26 L N -0.512 120.722 121.223 0.018 0.000 2.141 26 L HA -0.186 4.157 4.340 0.004 0.000 0.209 26 L C 2.166 179.044 176.870 0.014 0.000 1.094 26 L CA 0.890 55.740 54.840 0.018 0.000 0.763 26 L CB -0.525 41.548 42.059 0.023 0.000 0.908 26 L HN 0.325 nan 8.230 nan 0.000 0.437 27 N N 0.213 118.921 118.700 0.013 0.000 2.142 27 N HA -0.140 4.602 4.740 0.004 0.000 0.186 27 N C 1.694 177.209 175.510 0.008 0.000 1.023 27 N CA 1.075 54.132 53.050 0.010 0.000 0.852 27 N CB -0.073 38.420 38.487 0.010 0.000 0.998 27 N HN 0.253 nan 8.380 nan 0.000 0.424 28 K N 0.298 120.703 120.400 0.008 0.000 2.097 28 K HA -0.037 4.285 4.320 0.004 0.000 0.205 28 K C 2.034 178.637 176.600 0.006 0.000 1.050 28 K CA 0.699 56.989 56.287 0.006 0.000 0.938 28 K CB -0.003 32.501 32.500 0.005 0.000 0.718 28 K HN 0.133 nan 8.250 nan 0.000 0.442 29 R N 1.172 121.676 120.500 0.007 0.000 2.090 29 R HA -0.119 4.224 4.340 0.004 0.000 0.228 29 R C 2.337 178.641 176.300 0.007 0.000 1.110 29 R CA 1.129 57.234 56.100 0.007 0.000 0.973 29 R CB 0.074 30.379 30.300 0.009 0.000 0.869 29 R HN -0.147 nan 8.270 nan 0.000 0.440 30 K N 0.306 120.710 120.400 0.007 0.000 2.209 30 K HA -0.106 4.216 4.320 0.004 0.000 0.204 30 K C 1.982 178.585 176.600 0.005 0.000 1.048 30 K CA 1.745 58.035 56.287 0.007 0.000 0.940 30 K CB -0.108 32.396 32.500 0.007 0.000 0.729 30 K HN 0.418 nan 8.250 nan 0.000 0.451 31 E N 0.012 120.215 120.200 0.005 0.000 2.106 31 E HA 0.072 4.424 4.350 0.004 0.000 0.192 31 E C 1.345 177.947 176.600 0.004 0.000 0.984 31 E CA 0.974 57.376 56.400 0.004 0.000 0.806 31 E CB -0.359 29.343 29.700 0.004 0.000 0.750 31 E HN 0.531 nan 8.360 nan 0.000 0.458 35 G N 0.544 109.345 108.800 0.003 0.000 2.712 35 G HA2 0.382 4.344 3.960 0.004 0.000 0.212 35 G HA3 0.382 4.344 3.960 0.004 0.000 0.212 35 G C 0.938 175.839 174.900 0.002 0.000 1.142 35 G CA 0.484 45.585 45.100 0.002 0.000 0.789 35 G HN 0.414 nan 8.290 nan 0.000 0.535 36 L N 1.220 122.444 121.223 0.003 0.000 2.452 36 L HA 0.253 4.596 4.340 0.004 0.000 0.267 36 L C -1.727 175.145 176.870 0.002 0.000 1.188 36 L CA -1.735 53.106 54.840 0.003 0.000 0.821 36 L CB 0.352 42.413 42.059 0.003 0.000 1.102 36 L HN -0.041 nan 8.230 nan 0.000 0.470 37 P HA 0.102 nan 4.420 nan 0.000 0.270 37 P C 0.443 177.745 177.300 0.002 0.000 1.223 37 P CA -0.186 62.916 63.100 0.002 0.000 0.785 37 P CB 0.522 32.224 31.700 0.002 0.000 0.923 38 K N 0.767 121.168 120.400 0.002 0.000 2.152 38 K HA -0.161 4.161 4.320 0.004 0.000 0.206 38 K C 1.843 178.445 176.600 0.003 0.000 1.048 38 K CA 2.595 58.883 56.287 0.002 0.000 0.933 38 K CB -1.995 30.506 32.500 0.002 0.000 0.721 38 K HN 0.689 nan 8.250 nan 0.000 0.447 39 D N 0.745 121.146 120.400 0.002 0.000 2.117 39 D HA -0.125 4.517 4.640 0.004 0.000 0.198 39 D C 2.168 178.470 176.300 0.003 0.000 0.982 39 D CA 1.717 55.719 54.000 0.003 0.000 0.828 39 D CB -0.279 40.522 40.800 0.002 0.000 0.967 39 D HN 0.495 nan 8.370 nan 0.000 0.464 40 K N -0.306 120.096 120.400 0.003 0.000 2.103 40 K HA 0.134 4.457 4.320 0.004 0.000 0.204 40 K C 2.105 178.707 176.600 0.004 0.000 1.052 40 K CA 0.519 56.808 56.287 0.003 0.000 0.945 40 K CB -0.424 32.078 32.500 0.003 0.000 0.722 40 K HN 0.418 nan 8.250 nan 0.000 0.443 41 L N 0.522 121.748 121.223 0.004 0.000 1.989 41 L HA -0.237 4.106 4.340 0.004 0.000 0.211 41 L C 2.362 179.234 176.870 0.004 0.000 1.071 41 L CA 1.862 56.704 54.840 0.004 0.000 0.749 41 L CB -0.662 41.400 42.059 0.004 0.000 0.890 41 L HN 0.323 nan 8.230 nan 0.000 0.431 42 S N -0.863 114.839 115.700 0.004 0.000 2.382 42 S HA -0.275 4.198 4.470 0.004 0.000 0.228 42 S C 1.787 176.390 174.600 0.004 0.000 1.027 42 S CA 1.407 59.609 58.200 0.004 0.000 0.991 42 S CB -0.487 62.715 63.200 0.003 0.000 0.823 42 S HN 0.544 nan 8.310 nan 0.000 0.469 43 E N 1.401 121.604 120.200 0.004 0.000 2.077 43 E HA -0.143 4.209 4.350 0.004 0.000 0.193 43 E C 1.963 178.566 176.600 0.006 0.000 0.989 43 E CA 1.378 57.781 56.400 0.005 0.000 0.800 43 E CB -0.325 29.378 29.700 0.004 0.000 0.746 43 E HN 0.663 nan 8.360 nan 0.000 0.452 44 I N 0.818 121.391 120.570 0.006 0.000 2.315 44 I HA -0.241 3.932 4.170 0.004 0.000 0.248 44 I C 2.337 178.459 176.117 0.008 0.000 1.117 44 I CA 0.680 61.984 61.300 0.007 0.000 1.404 44 I CB -0.084 37.920 38.000 0.007 0.000 1.071 44 I HN 0.222 nan 8.210 nan 0.000 0.419 45 L N 0.102 121.329 121.223 0.007 0.000 2.093 45 L HA -0.198 4.145 4.340 0.004 0.000 0.208 45 L C 2.518 179.393 176.870 0.008 0.000 1.085 45 L CA 1.132 55.977 54.840 0.007 0.000 0.755 45 L CB -0.473 41.589 42.059 0.006 0.000 0.904 45 L HN 0.219 nan 8.230 nan 0.000 0.435 46 E N 0.801 121.005 120.200 0.007 0.000 2.047 46 E HA -0.191 4.162 4.350 0.004 0.000 0.191 46 E C 2.126 178.732 176.600 0.009 0.000 0.987 46 E CA 1.375 57.780 56.400 0.007 0.000 0.799 46 E CB 0.086 29.790 29.700 0.006 0.000 0.752 46 E HN 0.212 nan 8.360 nan 0.000 0.449 47 K N 0.235 120.641 120.400 0.009 0.000 2.063 47 K HA -0.164 4.159 4.320 0.004 0.000 0.208 47 K C 1.785 178.393 176.600 0.013 0.000 1.048 47 K CA 1.470 57.764 56.287 0.011 0.000 0.928 47 K CB -0.172 32.334 32.500 0.010 0.000 0.713 47 K HN 0.151 nan 8.250 nan 0.000 0.442 48 D N 0.076 120.484 120.400 0.013 0.000 2.149 48 D HA -0.131 4.511 4.640 0.004 0.000 0.198 48 D C 2.131 178.440 176.300 0.015 0.000 0.990 48 D CA 0.714 54.723 54.000 0.015 0.000 0.839 48 D CB -0.042 40.766 40.800 0.013 0.000 0.948 48 D HN -0.026 nan 8.370 nan 0.000 0.460 49 R N 0.283 120.791 120.500 0.013 0.000 2.070 49 R HA -0.063 4.280 4.340 0.004 0.000 0.232 49 R C 2.452 178.761 176.300 0.014 0.000 1.138 49 R CA 1.459 57.566 56.100 0.012 0.000 0.936 49 R CB -0.771 29.535 30.300 0.009 0.000 0.839 49 R HN 0.371 nan 8.270 nan 0.000 0.429 50 K N 0.061 120.470 120.400 0.014 0.000 2.074 50 K HA -0.153 4.170 4.320 0.004 0.000 0.209 50 K C 2.475 179.088 176.600 0.022 0.000 1.048 50 K CA 2.007 58.303 56.287 0.016 0.000 0.926 50 K CB -0.271 32.238 32.500 0.015 0.000 0.713 50 K HN 0.189 nan 8.250 nan 0.000 0.444 51 R N 0.594 121.109 120.500 0.024 0.000 2.081 51 R HA -0.100 4.242 4.340 0.004 0.000 0.235 51 R C 2.336 178.658 176.300 0.037 0.000 1.131 51 R CA 1.310 57.430 56.100 0.034 0.000 0.960 51 R CB -0.461 29.859 30.300 0.034 0.000 0.856 51 R HN 0.123 nan 8.270 nan 0.000 0.436 52 L N 0.740 121.979 121.223 0.027 0.000 2.079 52 L HA -0.212 4.131 4.340 0.004 0.000 0.210 52 L C 2.220 179.103 176.870 0.021 0.000 1.081 52 L CA 1.518 56.370 54.840 0.021 0.000 0.752 52 L CB -0.291 41.777 42.059 0.015 0.000 0.896 52 L HN 0.249 nan 8.230 nan 0.000 0.433 53 E N -0.010 120.203 120.200 0.021 0.000 2.077 53 E HA -0.226 4.127 4.350 0.004 0.000 0.193 53 E C 2.257 178.874 176.600 0.028 0.000 0.989 53 E CA 1.281 57.694 56.400 0.021 0.000 0.800 53 E CB -0.128 29.583 29.700 0.018 0.000 0.746 53 E HN 0.458 nan 8.360 nan 0.000 0.452 54 I N 1.516 122.107 120.570 0.035 0.000 2.179 54 I HA -0.256 3.916 4.170 0.004 0.000 0.242 54 I C 2.620 178.774 176.117 0.061 0.000 1.088 54 I CA 1.134 62.462 61.300 0.047 0.000 1.357 54 I CB -0.339 37.691 38.000 0.051 0.000 1.051 54 I HN 0.205 nan 8.210 nan 0.000 0.409 55 I N -1.446 119.162 120.570 0.064 0.000 2.546 55 I HA -0.143 4.029 4.170 0.004 0.000 0.255 55 I C 2.248 178.368 176.117 0.005 0.000 1.163 55 I CA 1.317 62.648 61.300 0.053 0.000 1.457 55 I CB -0.377 37.646 38.000 0.039 0.000 1.092 55 I HN 0.131 nan 8.210 nan 0.000 0.434 56 E N 2.082 122.290 120.200 0.015 0.000 2.107 56 E HA -0.221 4.132 4.350 0.004 0.000 0.191 56 E C 2.217 178.836 176.600 0.033 0.000 0.982 56 E CA 1.355 57.766 56.400 0.018 0.000 0.809 56 E CB -0.111 29.599 29.700 0.017 0.000 0.756 56 E HN 0.520 nan 8.360 nan 0.000 0.459 57 K N 0.051 120.472 120.400 0.034 0.000 2.057 57 K HA -0.139 4.183 4.320 0.004 0.000 0.207 57 K C 2.112 178.741 176.600 0.047 0.000 1.049 57 K CA 1.233 57.543 56.287 0.039 0.000 0.931 57 K CB 0.027 32.548 32.500 0.035 0.000 0.714 57 K HN 0.013 nan 8.250 nan 0.000 0.440 58 R N 0.394 120.924 120.500 0.050 0.000 2.090 58 R HA -0.099 4.243 4.340 0.004 0.000 0.228 58 R C 2.392 178.709 176.300 0.029 0.000 1.110 58 R CA 1.300 57.433 56.100 0.056 0.000 0.973 58 R CB -0.179 30.183 30.300 0.103 0.000 0.869 58 R HN 0.177 nan 8.270 nan 0.000 0.440 59 K N 0.524 120.928 120.400 0.006 0.000 2.063 59 K HA -0.120 4.202 4.320 0.004 0.000 0.208 59 K C 1.754 178.434 176.600 0.134 0.000 1.048 59 K CA 1.819 58.112 56.287 0.010 0.000 0.928 59 K CB 0.007 32.520 32.500 0.021 0.000 0.713 59 K HN 0.014 nan 8.250 nan 0.000 0.442 60 T N 0.563 115.202 114.554 0.142 0.000 2.788 60 T HA -0.105 4.248 4.350 0.004 0.000 0.268 60 T C 1.803 176.586 174.700 0.139 0.000 1.044 60 T CA 1.204 63.404 62.100 0.168 0.000 1.139 60 T CB -0.261 68.659 68.868 0.088 0.000 0.867 60 T HN 0.425 nan 8.240 nan 0.000 0.454 61 A N 1.171 124.042 122.820 0.085 0.000 1.933 61 A HA 0.036 4.358 4.320 0.004 0.000 0.218 61 A C 2.265 179.881 177.584 0.054 0.000 1.175 61 A CA 1.104 53.178 52.037 0.062 0.000 0.628 61 A CB -0.735 18.292 19.000 0.045 0.000 0.814 61 A HN 0.480 nan 8.150 nan 0.000 0.444 62 L N -2.291 118.946 121.223 0.023 0.000 2.056 62 L HA -0.126 4.217 4.340 0.004 0.000 0.207 62 L C 2.429 179.267 176.870 -0.053 0.000 1.078 62 L CA 1.092 55.902 54.840 -0.051 0.000 0.749 62 L CB -0.575 41.393 42.059 -0.152 0.000 0.901 62 L HN 0.323 nan 8.230 nan 0.000 0.433 63 F N 0.173 120.119 119.950 -0.006 0.000 2.171 63 F HA -0.240 4.289 4.527 0.002 0.000 0.300 63 F C 2.841 178.639 175.800 -0.003 0.000 1.090 63 F CA 1.405 59.401 58.000 -0.007 0.000 1.293 63 F CB -0.506 38.488 39.000 -0.010 0.000 1.013 63 F HN 0.135 nan 8.300 nan 0.000 0.486 64 Q N 0.798 120.709 119.800 0.185 0.000 2.096 64 Q HA -0.262 4.080 4.340 0.004 0.000 0.204 64 Q C 2.186 178.230 176.000 0.072 0.000 0.982 64 Q CA 1.950 57.815 55.803 0.104 0.000 0.850 64 Q CB -0.376 28.405 28.738 0.072 0.000 0.901 64 Q HN 0.571 nan 8.270 nan 0.000 0.422 65 E N -0.141 120.091 120.200 0.053 0.000 2.077 65 E HA -0.162 4.191 4.350 0.004 0.000 0.193 65 E C 2.194 178.812 176.600 0.030 0.000 0.989 65 E CA 1.157 57.574 56.400 0.028 0.000 0.800 65 E CB -0.153 29.552 29.700 0.008 0.000 0.746 65 E HN 0.418 nan 8.360 nan 0.000 0.452 66 I N 1.272 121.864 120.570 0.038 0.000 2.286 66 I HA -0.293 3.879 4.170 0.004 0.000 0.248 66 I C 2.023 178.181 176.117 0.069 0.000 1.115 66 I CA 0.797 62.125 61.300 0.048 0.000 1.392 66 I CB -0.290 37.747 38.000 0.062 0.000 1.065 66 I HN 0.184 nan 8.210 nan 0.000 0.418 67 N N 0.384 119.137 118.700 0.088 0.000 2.142 67 N HA -0.107 4.636 4.740 0.004 0.000 0.186 67 N C 1.924 177.459 175.510 0.042 0.000 1.023 67 N CA 1.141 54.232 53.050 0.068 0.000 0.852 67 N CB -0.454 38.074 38.487 0.068 0.000 0.998 67 N HN 0.159 nan 8.380 nan 0.000 0.424 68 V N 1.775 121.711 119.914 0.037 0.000 2.407 68 V HA -0.146 3.976 4.120 0.004 0.000 0.248 68 V C 2.277 178.383 176.094 0.021 0.000 1.055 68 V CA 1.058 63.373 62.300 0.025 0.000 1.049 68 V CB -0.397 31.440 31.823 0.022 0.000 0.662 68 V HN 0.223 nan 8.190 nan 0.000 0.455 69 I N -0.204 120.379 120.570 0.022 0.000 2.286 69 I HA -0.261 3.911 4.170 0.004 0.000 0.248 69 I C 2.768 178.896 176.117 0.018 0.000 1.115 69 I CA 1.701 63.011 61.300 0.017 0.000 1.392 69 I CB -0.372 37.636 38.000 0.014 0.000 1.065 69 I HN 0.244 nan 8.210 nan 0.000 0.418 70 R N 1.192 121.707 120.500 0.024 0.000 2.081 70 R HA -0.195 4.148 4.340 0.004 0.000 0.235 70 R C 2.039 178.349 176.300 0.017 0.000 1.131 70 R CA 1.631 57.745 56.100 0.022 0.000 0.960 70 R CB -0.136 30.181 30.300 0.029 0.000 0.856 70 R HN 0.418 nan 8.270 nan 0.000 0.436 71 E N 0.065 120.275 120.200 0.017 0.000 2.077 71 E HA -0.195 4.158 4.350 0.004 0.000 0.193 71 E C 1.976 178.582 176.600 0.011 0.000 0.989 71 E CA 1.230 57.638 56.400 0.013 0.000 0.800 71 E CB -0.133 29.575 29.700 0.013 0.000 0.746 71 E HN 0.483 nan 8.360 nan 0.000 0.452 72 A N 1.717 124.544 122.820 0.011 0.000 1.902 72 A HA -0.204 4.119 4.320 0.004 0.000 0.217 72 A C 2.131 179.720 177.584 0.008 0.000 1.181 72 A CA 1.480 53.523 52.037 0.009 0.000 0.623 72 A CB -0.473 18.532 19.000 0.008 0.000 0.818 72 A HN 0.091 nan 8.150 nan 0.000 0.443 73 R N 0.045 120.550 120.500 0.009 0.000 2.080 73 R HA -0.136 4.207 4.340 0.004 0.000 0.236 73 R C 2.351 178.655 176.300 0.007 0.000 1.137 73 R CA 2.008 58.112 56.100 0.008 0.000 0.943 73 R CB -0.401 29.904 30.300 0.009 0.000 0.846 73 R HN 0.484 nan 8.270 nan 0.000 0.431 74 S N 0.019 115.723 115.700 0.008 0.000 2.359 74 S HA -0.206 4.266 4.470 0.004 0.000 0.223 74 S C 1.975 176.578 174.600 0.006 0.000 1.039 74 S CA 1.761 59.965 58.200 0.007 0.000 1.042 74 S CB -0.478 62.727 63.200 0.007 0.000 0.915 74 S HN 0.435 nan 8.310 nan 0.000 0.439 75 S N 0.673 116.376 115.700 0.006 0.000 2.402 75 S HA 0.095 4.568 4.470 0.004 0.000 0.229 75 S C 1.705 176.307 174.600 0.004 0.000 1.021 75 S CA 0.597 58.800 58.200 0.005 0.000 0.974 75 S CB -0.356 62.848 63.200 0.005 0.000 0.800 75 S HN 0.406 nan 8.310 nan 0.000 0.484 76 L N 0.500 121.726 121.223 0.005 0.000 2.156 76 L HA 0.074 4.417 4.340 0.004 0.000 0.208 76 L C 1.144 178.016 176.870 0.004 0.000 1.095 76 L CA 0.856 55.698 54.840 0.004 0.000 0.770 76 L CB -0.154 41.907 42.059 0.004 0.000 0.914 76 L HN 0.296 nan 8.230 nan 0.000 0.439 77 Q N 0.898 120.701 119.800 0.004 0.000 2.963 77 Q HA 0.182 4.524 4.340 0.004 0.000 0.262 77 Q C -0.688 175.314 176.000 0.004 0.000 1.318 77 Q CA -0.048 55.758 55.803 0.004 0.000 1.089 77 Q CB 0.512 29.253 28.738 0.004 0.000 1.424 77 Q HN 0.084 nan 8.270 nan 0.000 0.560 78 K N 0.000 120.402 120.400 0.003 0.000 2.780 78 K HA 0.000 4.322 4.320 0.004 0.000 0.191 78 K CA 0.000 56.289 56.287 0.003 0.000 0.838 78 K CB 0.000 32.502 32.500 0.003 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543