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 3hgw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTPEDCTGLA DIREAIDRID LDIVQALGRR MDYVKAASRF KAXXXXXXXX DATA SEQUENCE XXXXAMLPER ARWAEENGLD APFVEGLFAQ IIHWYTAEQI KYW 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 0.000 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.500 32.500 0.000 0.000 1.064 3 T N -0.599 113.955 114.554 -0.000 0.000 2.856 3 T HA 0.132 4.501 4.350 0.032 0.000 0.306 3 T C -1.764 172.936 174.700 0.001 0.000 1.062 3 T CA -1.083 61.017 62.100 0.000 0.000 1.083 3 T CB 0.477 69.345 68.868 -0.001 0.000 0.984 3 T HN 0.182 nan 8.240 nan 0.000 0.542 4 P HA -0.103 nan 4.420 nan 0.000 0.216 4 P C 1.220 178.520 177.300 0.001 0.000 1.150 4 P CA 1.117 64.218 63.100 0.001 0.000 0.843 4 P CB 0.003 31.704 31.700 0.002 0.000 0.787 5 E N -0.677 119.524 120.200 0.000 0.000 2.153 5 E HA -0.147 4.223 4.350 0.032 0.000 0.194 5 E C 1.266 177.866 176.600 -0.000 0.000 0.988 5 E CA 1.167 57.567 56.400 0.000 0.000 0.811 5 E CB -0.754 28.946 29.700 -0.000 0.000 0.746 5 E HN 0.313 nan 8.360 nan 0.000 0.466 6 D N -0.747 119.653 120.400 -0.000 0.000 2.339 6 D HA 0.041 4.701 4.640 0.032 0.000 0.217 6 D C -0.331 175.969 176.300 -0.000 0.000 1.050 6 D CA 0.031 54.031 54.000 -0.000 0.000 0.856 6 D CB -0.122 40.678 40.800 -0.000 0.000 0.922 6 D HN 0.115 nan 8.370 nan 0.000 0.518 7 C N 1.428 120.728 119.300 0.000 0.000 2.648 7 C HA 0.170 4.649 4.460 0.032 0.000 0.419 7 C C 1.958 176.948 174.990 -0.000 0.000 1.352 7 C CA 0.050 59.068 59.018 0.000 0.000 1.816 7 C CB 0.067 27.807 27.740 0.000 0.000 2.598 7 C HN 0.381 nan 8.230 nan 0.000 0.598 8 T N -0.205 114.349 114.554 -0.000 0.000 3.054 8 T HA 0.477 4.846 4.350 0.032 0.000 0.255 8 T C 0.482 175.181 174.700 -0.000 0.000 1.035 8 T CA 0.357 62.457 62.100 -0.000 0.000 0.941 8 T CB 0.242 69.110 68.868 -0.000 0.000 1.026 8 T HN 1.066 nan 8.240 nan 0.000 0.533 9 G N -0.061 108.739 108.800 -0.000 0.000 2.451 9 G HA2 0.454 4.433 3.960 0.032 0.000 0.292 9 G HA3 0.454 4.433 3.960 0.032 0.000 0.292 9 G C 0.002 174.902 174.900 -0.001 0.000 1.427 9 G CA -0.837 44.263 45.100 -0.001 0.000 0.792 9 G HN 0.125 nan 8.290 nan 0.000 0.498 10 L N 0.426 121.648 121.223 -0.001 0.000 2.129 10 L HA -0.138 4.222 4.340 0.032 0.000 0.212 10 L C 3.188 180.057 176.870 -0.000 0.000 1.087 10 L CA 1.956 56.795 54.840 -0.001 0.000 0.757 10 L CB -0.330 41.728 42.059 -0.001 0.000 0.896 10 L HN 0.724 nan 8.230 nan 0.000 0.434 11 A N -0.334 122.486 122.820 -0.000 0.000 1.898 11 A HA -0.216 4.123 4.320 0.032 0.000 0.216 11 A C 1.942 179.527 177.584 0.001 0.000 1.181 11 A CA 1.764 53.801 52.037 0.000 0.000 0.620 11 A CB -0.438 18.562 19.000 0.000 0.000 0.819 11 A HN 0.330 nan 8.150 nan 0.000 0.442 12 D N 0.174 120.575 120.400 0.001 0.000 2.104 12 D HA -0.155 4.504 4.640 0.032 0.000 0.194 12 D C 1.870 178.170 176.300 0.001 0.000 0.994 12 D CA 1.439 55.439 54.000 0.001 0.000 0.830 12 D CB -0.345 40.455 40.800 0.001 0.000 0.959 12 D HN 0.529 nan 8.370 nan 0.000 0.452 13 I N 0.583 121.154 120.570 0.001 0.000 2.179 13 I HA -0.240 3.949 4.170 0.032 0.000 0.242 13 I C 2.574 178.692 176.117 0.002 0.000 1.088 13 I CA 1.015 62.316 61.300 0.001 0.000 1.357 13 I CB -0.128 37.873 38.000 0.000 0.000 1.051 13 I HN -0.109 nan 8.210 nan 0.000 0.409 14 R N 0.437 120.938 120.500 0.001 0.000 2.091 14 R HA -0.169 4.190 4.340 0.032 0.000 0.238 14 R C 2.262 178.563 176.300 0.002 0.000 1.136 14 R CA 1.263 57.364 56.100 0.001 0.000 0.959 14 R CB -0.223 30.077 30.300 0.001 0.000 0.856 14 R HN 0.316 nan 8.270 nan 0.000 0.437 15 E N 0.351 120.553 120.200 0.002 0.000 2.106 15 E HA -0.099 4.271 4.350 0.032 0.000 0.192 15 E C 1.993 178.595 176.600 0.003 0.000 0.984 15 E CA 1.230 57.632 56.400 0.003 0.000 0.806 15 E CB -0.245 29.456 29.700 0.002 0.000 0.750 15 E HN 0.345 nan 8.360 nan 0.000 0.458 16 A N 1.164 123.986 122.820 0.003 0.000 1.902 16 A HA -0.154 4.185 4.320 0.032 0.000 0.217 16 A C 2.339 179.927 177.584 0.006 0.000 1.181 16 A CA 1.161 53.201 52.037 0.004 0.000 0.623 16 A CB -0.646 18.356 19.000 0.004 0.000 0.818 16 A HN 0.184 nan 8.150 nan 0.000 0.443 17 I N -0.299 120.275 120.570 0.006 0.000 2.252 17 I HA -0.219 3.970 4.170 0.032 0.000 0.245 17 I C 1.906 178.028 176.117 0.007 0.000 1.102 17 I CA 1.339 62.643 61.300 0.007 0.000 1.385 17 I CB -0.406 37.598 38.000 0.006 0.000 1.064 17 I HN 0.241 nan 8.210 nan 0.000 0.414 18 D N 0.562 120.965 120.400 0.005 0.000 2.092 18 D HA -0.232 4.428 4.640 0.032 0.000 0.193 18 D C 2.202 178.506 176.300 0.006 0.000 0.994 18 D CA 1.232 55.235 54.000 0.005 0.000 0.828 18 D CB -0.268 40.534 40.800 0.004 0.000 0.963 18 D HN 0.076 nan 8.370 nan 0.000 0.450 19 R N 0.696 121.199 120.500 0.006 0.000 2.081 19 R HA -0.018 4.341 4.340 0.032 0.000 0.235 19 R C 2.283 178.588 176.300 0.008 0.000 1.131 19 R CA 0.905 57.009 56.100 0.006 0.000 0.960 19 R CB -0.745 29.558 30.300 0.005 0.000 0.856 19 R HN 0.220 nan 8.270 nan 0.000 0.436 20 I N 0.388 120.963 120.570 0.009 0.000 2.252 20 I HA -0.244 3.945 4.170 0.032 0.000 0.245 20 I C 1.407 177.532 176.117 0.012 0.000 1.102 20 I CA 1.522 62.828 61.300 0.011 0.000 1.385 20 I CB -0.296 37.712 38.000 0.014 0.000 1.064 20 I HN 0.175 nan 8.210 nan 0.000 0.414 21 D N 0.474 120.880 120.400 0.010 0.000 2.144 21 D HA -0.151 4.509 4.640 0.032 0.000 0.200 21 D C 1.965 178.268 176.300 0.006 0.000 0.978 21 D CA 0.962 54.967 54.000 0.008 0.000 0.833 21 D CB -0.226 40.578 40.800 0.006 0.000 0.961 21 D HN 0.134 nan 8.370 nan 0.000 0.470 22 L N 1.143 122.370 121.223 0.007 0.000 2.017 22 L HA -0.146 4.214 4.340 0.032 0.000 0.208 22 L C 1.355 178.233 176.870 0.013 0.000 1.073 22 L CA 1.806 56.652 54.840 0.009 0.000 0.745 22 L CB -0.598 41.466 42.059 0.009 0.000 0.894 22 L HN -0.155 nan 8.230 nan 0.000 0.432 23 D N -0.167 120.241 120.400 0.013 0.000 2.133 23 D HA -0.250 4.409 4.640 0.032 0.000 0.192 23 D C 2.301 178.613 176.300 0.021 0.000 1.001 23 D CA 2.065 56.075 54.000 0.017 0.000 0.844 23 D CB -0.218 40.590 40.800 0.013 0.000 0.944 23 D HN 0.447 nan 8.370 nan 0.000 0.447 24 I N 0.216 120.796 120.570 0.016 0.000 2.179 24 I HA -0.235 3.955 4.170 0.032 0.000 0.242 24 I C 2.443 178.569 176.117 0.014 0.000 1.088 24 I CA 0.590 61.899 61.300 0.014 0.000 1.357 24 I CB -0.202 37.799 38.000 0.002 0.000 1.051 24 I HN -0.094 nan 8.210 nan 0.000 0.409 25 V N 0.547 120.468 119.914 0.010 0.000 2.287 25 V HA -0.326 3.814 4.120 0.032 0.000 0.248 25 V C 2.422 178.537 176.094 0.036 0.000 1.053 25 V CA 1.960 64.268 62.300 0.014 0.000 1.027 25 V CB -0.807 31.019 31.823 0.005 0.000 0.646 25 V HN 0.488 nan 8.190 nan 0.000 0.447 26 Q N -0.230 119.591 119.800 0.036 0.000 2.124 26 Q HA -0.146 4.214 4.340 0.032 0.000 0.202 26 Q C 2.388 178.429 176.000 0.068 0.000 0.977 26 Q CA 1.646 57.477 55.803 0.048 0.000 0.850 26 Q CB -0.420 28.341 28.738 0.038 0.000 0.901 26 Q HN 0.686 nan 8.270 nan 0.000 0.429 27 A N 0.926 123.783 122.820 0.061 0.000 1.898 27 A HA -0.137 4.202 4.320 0.032 0.000 0.216 27 A C 2.053 179.699 177.584 0.104 0.000 1.181 27 A CA 0.997 53.079 52.037 0.075 0.000 0.620 27 A CB -0.599 18.433 19.000 0.053 0.000 0.819 27 A HN 0.286 nan 8.150 nan 0.000 0.442 28 L N -0.699 120.584 121.223 0.099 0.000 2.131 28 L HA -0.119 4.240 4.340 0.032 0.000 0.210 28 L C 2.788 179.804 176.870 0.243 0.000 1.092 28 L CA 0.922 55.860 54.840 0.163 0.000 0.759 28 L CB -0.720 41.414 42.059 0.125 0.000 0.903 28 L HN 0.507 nan 8.230 nan 0.000 0.435 29 G N -0.108 108.787 108.800 0.158 0.000 2.433 29 G HA2 -0.230 3.750 3.960 0.032 0.000 0.216 29 G HA3 -0.230 3.750 3.960 0.032 0.000 0.216 29 G C 1.723 176.726 174.900 0.172 0.000 1.186 29 G CA 0.393 45.578 45.100 0.143 0.000 0.779 29 G HN 0.267 nan 8.290 nan 0.000 0.543 30 R N -0.237 120.366 120.500 0.172 0.000 2.096 30 R HA 0.023 4.383 4.340 0.032 0.000 0.235 30 R C 2.649 179.153 176.300 0.341 0.000 1.127 30 R CA 0.913 57.144 56.100 0.219 0.000 0.968 30 R CB -0.330 30.104 30.300 0.223 0.000 0.861 30 R HN 0.232 nan 8.270 nan 0.000 0.440 31 R N 0.552 121.236 120.500 0.305 0.000 2.103 31 R HA -0.190 4.170 4.340 0.032 0.000 0.242 31 R C 2.177 178.755 176.300 0.463 0.000 1.142 31 R CA 1.784 58.071 56.100 0.313 0.000 0.960 31 R CB -0.145 30.236 30.300 0.135 0.000 0.858 31 R HN 0.087 nan 8.270 nan 0.000 0.439 32 M N 1.091 121.013 119.600 0.536 0.000 2.175 32 M HA -0.122 4.377 4.480 0.032 0.000 0.264 32 M C 1.047 177.499 176.300 0.253 0.000 1.063 32 M CA 1.722 57.279 55.300 0.428 0.000 1.119 32 M CB -0.165 32.554 32.600 0.199 0.000 1.377 32 M HN 0.042 nan 8.290 nan 0.000 0.415 33 D N -0.853 119.651 120.400 0.173 0.000 2.104 33 D HA -0.209 4.450 4.640 0.032 0.000 0.194 33 D C 1.900 178.212 176.300 0.019 0.000 0.994 33 D CA 1.730 55.753 54.000 0.038 0.000 0.830 33 D CB -0.636 40.111 40.800 -0.087 0.000 0.959 33 D HN 0.451 nan 8.370 nan 0.000 0.452 34 Y N 0.783 121.155 120.300 0.120 0.000 2.220 34 Y HA -0.111 4.450 4.550 0.018 0.000 0.291 34 Y C 2.597 178.556 175.900 0.097 0.000 1.129 34 Y CA 0.392 58.552 58.100 0.099 0.000 1.161 34 Y CB -0.538 37.970 38.460 0.080 0.000 0.997 34 Y HN -0.184 nan 8.280 nan 0.000 0.522 35 V N 0.292 120.385 119.914 0.298 0.000 2.392 35 V HA -0.320 3.819 4.120 0.032 0.000 0.249 35 V C 2.078 178.235 176.094 0.105 0.000 1.059 35 V CA 1.933 64.368 62.300 0.225 0.000 1.051 35 V CB -0.489 31.553 31.823 0.365 0.000 0.658 35 V HN 0.382 nan 8.190 nan 0.000 0.455 36 K N 0.090 120.561 120.400 0.119 0.000 2.097 36 K HA -0.045 4.295 4.320 0.032 0.000 0.205 36 K C 2.294 178.845 176.600 -0.081 0.000 1.050 36 K CA 1.285 57.599 56.287 0.044 0.000 0.938 36 K CB -0.353 32.262 32.500 0.192 0.000 0.718 36 K HN 0.470 nan 8.250 nan 0.000 0.442 37 A N 1.499 124.331 122.820 0.021 0.000 1.972 37 A HA -0.094 4.245 4.320 0.032 0.000 0.219 37 A C 2.313 179.973 177.584 0.126 0.000 1.169 37 A CA 1.750 53.826 52.037 0.066 0.000 0.635 37 A CB -0.504 18.571 19.000 0.126 0.000 0.810 37 A HN 0.323 nan 8.150 nan 0.000 0.446 38 A N -0.723 122.141 122.820 0.072 0.000 1.968 38 A HA 0.023 4.362 4.320 0.032 0.000 0.217 38 A C 2.360 179.877 177.584 -0.112 0.000 1.169 38 A CA 1.752 53.828 52.037 0.065 0.000 0.638 38 A CB -0.587 18.440 19.000 0.046 0.000 0.812 38 A HN 0.431 nan 8.150 nan 0.000 0.446 39 S N -0.283 115.162 115.700 -0.425 0.000 2.406 39 S HA -0.101 4.388 4.470 0.032 0.000 0.228 39 S C 2.027 176.069 174.600 -0.929 0.000 1.020 39 S CA 1.012 58.681 58.200 -0.884 0.000 0.965 39 S CB -0.255 61.887 63.200 -1.763 0.000 0.798 39 S HN 0.610 nan 8.310 nan 0.000 0.488 40 R N 0.208 120.317 120.500 -0.652 0.000 2.081 40 R HA -0.049 4.311 4.340 0.032 0.000 0.235 40 R C 1.842 177.970 176.300 -0.286 0.000 1.131 40 R CA 1.440 57.350 56.100 -0.317 0.000 0.960 40 R CB -0.509 29.636 30.300 -0.258 0.000 0.856 40 R HN 0.376 nan 8.270 nan 0.000 0.436 41 F N 1.291 121.171 119.950 -0.117 0.000 2.163 41 F HA -0.064 4.480 4.527 0.029 0.000 0.297 41 F C 2.338 178.099 175.800 -0.066 0.000 1.094 41 F CA 1.208 59.170 58.000 -0.063 0.000 1.290 41 F CB -0.207 38.765 39.000 -0.046 0.000 1.017 41 F HN -0.133 nan 8.300 nan 0.000 0.483 42 K N 0.482 120.921 120.400 0.065 0.000 2.063 42 K HA -0.070 4.269 4.320 0.032 0.000 0.208 42 K C 1.351 177.955 176.600 0.006 0.000 1.048 42 K CA 0.798 57.092 56.287 0.011 0.000 0.928 42 K CB -0.535 31.939 32.500 -0.043 0.000 0.713 42 K HN 0.203 nan 8.250 nan 0.000 0.442 57 M N 0.521 120.023 119.600 -0.164 0.000 2.099 57 M HA 0.031 4.531 4.480 0.032 0.000 0.262 57 M C 2.006 178.119 176.300 -0.311 0.000 1.067 57 M CA 1.682 56.839 55.300 -0.238 0.000 1.124 57 M CB -0.366 32.128 32.600 -0.176 0.000 1.353 57 M HN 0.478 nan 8.290 nan 0.000 0.410 58 L N -0.414 120.681 121.223 -0.214 0.000 2.017 58 L HA -0.150 4.209 4.340 0.032 0.000 0.208 58 L C -0.480 176.250 176.870 -0.234 0.000 1.073 58 L CA 1.436 56.157 54.840 -0.197 0.000 0.745 58 L CB -2.098 39.901 42.059 -0.100 0.000 0.894 58 L HN 0.157 nan 8.230 nan 0.000 0.432 59 P HA -0.192 nan 4.420 nan 0.000 0.218 59 P C 1.355 178.463 177.300 -0.319 0.000 1.149 59 P CA 1.239 64.217 63.100 -0.204 0.000 0.817 59 P CB 0.068 31.678 31.700 -0.150 0.000 0.785 60 E N -0.018 119.909 120.200 -0.456 0.000 2.051 60 E HA -0.209 4.160 4.350 0.032 0.000 0.192 60 E C 2.001 177.872 176.600 -1.215 0.000 0.991 60 E CA 1.079 57.017 56.400 -0.770 0.000 0.799 60 E CB -0.104 29.120 29.700 -0.794 0.000 0.748 60 E HN 0.052 nan 8.360 nan 0.000 0.449 61 R N -0.086 119.808 120.500 -1.009 0.000 2.148 61 R HA -0.022 4.337 4.340 0.032 0.000 0.227 61 R C 2.236 178.334 176.300 -0.337 0.000 1.103 61 R CA 0.970 56.595 56.100 -0.792 0.000 0.983 61 R CB -0.170 29.660 30.300 -0.783 0.000 0.874 61 R HN 0.176 nan 8.270 nan 0.000 0.451 62 A N 1.128 123.785 122.820 -0.271 0.000 1.877 62 A HA -0.170 4.169 4.320 0.032 0.000 0.216 62 A C 1.980 179.512 177.584 -0.086 0.000 1.186 62 A CA 1.230 53.197 52.037 -0.118 0.000 0.620 62 A CB -0.316 18.625 19.000 -0.098 0.000 0.822 62 A HN 0.201 nan 8.150 nan 0.000 0.443 63 R N -1.357 119.043 120.500 -0.167 0.000 2.083 63 R HA -0.196 4.163 4.340 0.032 0.000 0.237 63 R C 2.046 178.394 176.300 0.081 0.000 1.137 63 R CA 1.660 57.716 56.100 -0.073 0.000 0.951 63 R CB -0.428 29.799 30.300 -0.121 0.000 0.851 63 R HN 0.737 nan 8.270 nan 0.000 0.434 64 W N 0.570 121.833 121.300 -0.062 0.000 2.342 64 W HA -0.065 4.603 4.660 0.014 0.000 0.297 64 W C 2.455 178.961 176.519 -0.022 0.000 1.213 64 W CA 0.619 57.929 57.345 -0.057 0.000 1.251 64 W CB -1.144 28.256 29.460 -0.101 0.000 1.136 64 W HN 0.219 nan 8.180 nan 0.000 0.526 65 A N 0.542 123.484 122.820 0.204 0.000 1.883 65 A HA -0.241 4.098 4.320 0.032 0.000 0.217 65 A C 1.934 179.588 177.584 0.118 0.000 1.186 65 A CA 2.026 54.156 52.037 0.155 0.000 0.624 65 A CB -0.905 18.174 19.000 0.131 0.000 0.822 65 A HN 0.378 nan 8.150 nan 0.000 0.444 66 E N -0.335 119.920 120.200 0.091 0.000 2.077 66 E HA -0.217 4.152 4.350 0.032 0.000 0.193 66 E C 1.963 178.605 176.600 0.069 0.000 0.989 66 E CA 1.366 57.808 56.400 0.069 0.000 0.800 66 E CB -0.225 29.504 29.700 0.048 0.000 0.746 66 E HN 0.741 nan 8.360 nan 0.000 0.452 67 E N 0.550 120.803 120.200 0.089 0.000 2.160 67 E HA -0.114 4.255 4.350 0.032 0.000 0.195 67 E C 1.161 177.796 176.600 0.059 0.000 0.991 67 E CA 0.658 57.104 56.400 0.076 0.000 0.810 67 E CB 0.009 29.769 29.700 0.100 0.000 0.742 67 E HN 0.229 nan 8.360 nan 0.000 0.466 68 N N -0.286 118.457 118.700 0.072 0.000 2.251 68 N HA 0.049 4.809 4.740 0.032 0.000 0.217 68 N C 0.354 175.898 175.510 0.057 0.000 1.124 68 N CA 0.573 53.658 53.050 0.058 0.000 0.843 68 N CB 1.446 39.973 38.487 0.066 0.000 1.024 68 N HN 0.168 nan 8.380 nan 0.000 0.501 69 G N 1.401 110.235 108.800 0.056 0.000 2.221 69 G HA2 -0.263 3.717 3.960 0.032 0.000 0.265 69 G HA3 -0.263 3.717 3.960 0.032 0.000 0.265 69 G C -0.150 174.784 174.900 0.057 0.000 1.041 69 G CA 0.222 45.351 45.100 0.048 0.000 0.807 69 G HN 0.251 nan 8.290 nan 0.000 0.502 70 L N -0.832 120.438 121.223 0.079 0.000 2.322 70 L HA 0.505 4.864 4.340 0.032 0.000 0.269 70 L C 0.359 177.294 176.870 0.108 0.000 1.012 70 L CA -1.137 53.765 54.840 0.103 0.000 0.815 70 L CB 1.503 43.650 42.059 0.146 0.000 1.295 70 L HN 0.160 nan 8.230 nan 0.000 0.438 71 D N 0.659 121.133 120.400 0.124 0.000 2.363 71 D HA 0.191 4.850 4.640 0.032 0.000 0.263 71 D C 0.803 177.204 176.300 0.169 0.000 1.258 71 D CA 0.356 54.435 54.000 0.131 0.000 0.907 71 D CB 1.484 42.359 40.800 0.125 0.000 1.107 71 D HN 0.591 nan 8.370 nan 0.000 0.495 72 A N 5.589 128.476 122.820 0.111 0.000 1.877 72 A HA -0.051 4.289 4.320 0.032 0.000 0.216 72 A C -0.406 177.230 177.584 0.085 0.000 1.186 72 A CA 0.867 52.956 52.037 0.087 0.000 0.620 72 A CB -1.241 17.785 19.000 0.043 0.000 0.822 72 A HN 0.578 nan 8.150 nan 0.000 0.443 73 P HA -0.165 nan 4.420 nan 0.000 0.215 73 P C 1.465 178.835 177.300 0.116 0.000 1.153 73 P CA 1.068 64.219 63.100 0.085 0.000 0.853 73 P CB -0.169 31.581 31.700 0.084 0.000 0.788 74 F N 0.400 120.373 119.950 0.039 0.000 2.095 74 F HA -0.204 4.349 4.527 0.043 0.000 0.298 74 F C 1.922 177.757 175.800 0.058 0.000 1.104 74 F CA 1.509 59.533 58.000 0.040 0.000 1.232 74 F CB -0.942 38.078 39.000 0.032 0.000 0.987 74 F HN -0.294 nan 8.300 nan 0.000 0.475 75 V N 0.318 120.200 119.914 -0.053 0.000 2.358 75 V HA -0.260 3.880 4.120 0.032 0.000 0.246 75 V C 2.393 178.515 176.094 0.046 0.000 1.047 75 V CA 2.112 64.378 62.300 -0.057 0.000 1.035 75 V CB -0.733 31.191 31.823 0.167 0.000 0.658 75 V HN 0.389 nan 8.190 nan 0.000 0.452 76 E N 0.324 120.551 120.200 0.045 0.000 2.085 76 E HA -0.220 4.150 4.350 0.032 0.000 0.194 76 E C 2.275 178.879 176.600 0.007 0.000 0.994 76 E CA 1.440 57.864 56.400 0.040 0.000 0.801 76 E CB -0.420 29.281 29.700 0.002 0.000 0.743 76 E HN 0.610 nan 8.360 nan 0.000 0.453 77 G N 1.158 109.918 108.800 -0.068 0.000 2.446 77 G HA2 -0.263 3.716 3.960 0.032 0.000 0.217 77 G HA3 -0.263 3.716 3.960 0.032 0.000 0.217 77 G C 1.574 176.378 174.900 -0.161 0.000 1.168 77 G CA 0.788 45.831 45.100 -0.095 0.000 0.771 77 G HN 0.194 nan 8.290 nan 0.000 0.551 78 L N -0.902 120.118 121.223 -0.339 0.000 2.042 78 L HA -0.045 4.314 4.340 0.032 0.000 0.210 78 L C 2.700 179.360 176.870 -0.350 0.000 1.076 78 L CA 0.975 55.574 54.840 -0.401 0.000 0.749 78 L CB -0.407 41.294 42.059 -0.596 0.000 0.893 78 L HN 0.139 nan 8.230 nan 0.000 0.432 79 F N -0.393 119.462 119.950 -0.159 0.000 2.325 79 F HA -0.072 4.501 4.527 0.077 0.000 0.299 79 F C 2.485 178.193 175.800 -0.154 0.000 1.090 79 F CA 0.810 58.728 58.000 -0.137 0.000 1.392 79 F CB -0.626 38.297 39.000 -0.129 0.000 1.053 79 F HN -0.008 nan 8.300 nan 0.000 0.521 80 A N 0.025 122.849 122.820 0.007 0.000 1.883 80 A HA -0.265 4.074 4.320 0.032 0.000 0.217 80 A C 2.138 179.689 177.584 -0.054 0.000 1.186 80 A CA 1.871 53.864 52.037 -0.073 0.000 0.624 80 A CB -0.822 18.209 19.000 0.051 0.000 0.822 80 A HN 0.438 nan 8.150 nan 0.000 0.444 81 Q N -0.577 119.241 119.800 0.031 0.000 2.084 81 Q HA -0.111 4.249 4.340 0.032 0.000 0.202 81 Q C 2.059 178.145 176.000 0.143 0.000 0.978 81 Q CA 1.602 57.471 55.803 0.111 0.000 0.844 81 Q CB -0.356 28.402 28.738 0.034 0.000 0.898 81 Q HN 0.740 nan 8.270 nan 0.000 0.426 82 I N 0.359 120.943 120.570 0.024 0.000 2.202 82 I HA -0.281 3.909 4.170 0.032 0.000 0.242 82 I C 2.180 178.398 176.117 0.167 0.000 1.091 82 I CA 1.156 62.499 61.300 0.072 0.000 1.368 82 I CB -0.189 37.711 38.000 -0.167 0.000 1.058 82 I HN 0.175 nan 8.210 nan 0.000 0.410 83 I N -0.027 120.548 120.570 0.008 0.000 2.179 83 I HA -0.320 3.869 4.170 0.032 0.000 0.242 83 I C 2.607 178.768 176.117 0.074 0.000 1.088 83 I CA 1.292 62.576 61.300 -0.026 0.000 1.357 83 I CB -0.616 37.286 38.000 -0.164 0.000 1.051 83 I HN 0.305 nan 8.210 nan 0.000 0.409 84 H N -0.617 118.572 119.070 0.198 0.000 2.387 84 H HA -0.219 4.360 4.556 0.038 0.000 0.299 84 H C 1.852 177.316 175.328 0.227 0.000 1.090 84 H CA 1.395 57.548 56.048 0.175 0.000 1.332 84 H CB -0.640 29.201 29.762 0.132 0.000 1.386 84 H HN 0.545 nan 8.280 nan 0.000 0.516 85 W N 1.705 123.158 121.300 0.255 0.000 2.354 85 W HA -0.249 4.463 4.660 0.086 0.000 0.315 85 W C 1.663 178.304 176.519 0.203 0.000 1.206 85 W CA 1.364 58.832 57.345 0.205 0.000 1.290 85 W CB -0.935 28.644 29.460 0.197 0.000 1.152 85 W HN 0.173 nan 8.180 nan 0.000 0.489 86 Y N 0.953 121.470 120.300 0.361 0.000 2.224 86 Y HA -0.258 4.251 4.550 -0.068 0.000 0.289 86 Y C 2.872 178.861 175.900 0.148 0.000 1.146 86 Y CA 2.209 60.467 58.100 0.263 0.000 1.182 86 Y CB -0.851 37.751 38.460 0.238 0.000 0.983 86 Y HN -0.174 nan 8.280 nan 0.000 0.524 87 T N -0.174 114.547 114.554 0.278 0.000 2.674 87 T HA -0.251 4.119 4.350 0.032 0.000 0.265 87 T C 2.181 176.939 174.700 0.098 0.000 1.039 87 T CA 1.403 63.609 62.100 0.176 0.000 1.150 87 T CB -0.610 68.365 68.868 0.179 0.000 0.864 87 T HN 0.467 nan 8.240 nan 0.000 0.427 88 A N 1.175 124.013 122.820 0.030 0.000 1.972 88 A HA -0.104 4.235 4.320 0.032 0.000 0.219 88 A C 2.161 179.660 177.584 -0.143 0.000 1.169 88 A CA 1.939 53.926 52.037 -0.084 0.000 0.635 88 A CB -0.559 18.338 19.000 -0.172 0.000 0.810 88 A HN 0.481 nan 8.150 nan 0.000 0.446 89 E N -0.061 120.045 120.200 -0.157 0.000 2.110 89 E HA -0.200 4.169 4.350 0.032 0.000 0.193 89 E C 2.099 178.765 176.600 0.111 0.000 0.988 89 E CA 1.535 57.881 56.400 -0.091 0.000 0.804 89 E CB -0.211 29.453 29.700 -0.060 0.000 0.745 89 E HN 0.537 nan 8.360 nan 0.000 0.458 90 Q N 0.080 120.005 119.800 0.208 0.000 2.084 90 Q HA -0.125 4.235 4.340 0.032 0.000 0.202 90 Q C 2.153 178.363 176.000 0.350 0.000 0.978 90 Q CA 0.923 56.972 55.803 0.410 0.000 0.844 90 Q CB -0.382 28.525 28.738 0.283 0.000 0.898 90 Q HN 0.393 nan 8.270 nan 0.000 0.426 91 I N 1.230 121.876 120.570 0.128 0.000 2.399 91 I HA -0.269 3.920 4.170 0.032 0.000 0.254 91 I C 1.872 177.932 176.117 -0.095 0.000 1.146 91 I CA 1.338 62.661 61.300 0.039 0.000 1.412 91 I CB -0.774 37.216 38.000 -0.017 0.000 1.076 91 I HN 0.253 nan 8.210 nan 0.000 0.432 92 K N -0.350 119.875 120.400 -0.291 0.000 2.280 92 K HA -0.165 4.174 4.320 0.032 0.000 0.202 92 K C 1.511 177.640 176.600 -0.785 0.000 1.047 92 K CA 1.387 57.280 56.287 -0.656 0.000 0.942 92 K CB -0.021 31.832 32.500 -1.077 0.000 0.739 92 K HN 0.369 nan 8.250 nan 0.000 0.457 93 Y N -2.591 117.607 120.300 -0.169 0.000 2.512 93 Y HA 0.192 4.758 4.550 0.027 0.000 0.268 93 Y C 0.931 176.479 175.900 -0.587 0.000 1.102 93 Y CA -0.728 57.060 58.100 -0.519 0.000 1.261 93 Y CB 0.511 38.372 38.460 -0.998 0.000 1.250 93 Y HN -0.026 nan 8.280 nan 0.000 0.506 94 W N 0.000 121.363 121.300 0.105 0.000 2.388 94 W HA 0.000 4.676 4.660 0.027 0.000 0.303 94 W CA 0.000 57.385 57.345 0.067 0.000 1.226 94 W CB 0.000 29.508 29.460 0.080 0.000 1.126 94 W HN 0.000 nan 8.180 nan 0.000 0.535