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_C DATA FIRST_RESID 2 DATA SEQUENCE KTPEDCTGLA DIREAIDRID LDIVQALGRR MDYVKAASXX XXXXXXXXXX DATA SEQUENCE XXVAAMLPER ARWAEENGLD APFVEGLFAQ IIHWYTAEQI KYWRQTR 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 -1.406 113.148 114.554 -0.000 0.000 2.855 3 T HA 0.123 4.484 4.350 0.018 0.000 0.314 3 T C -1.812 172.888 174.700 0.000 0.000 1.077 3 T CA -0.989 61.111 62.100 0.000 0.000 1.095 3 T CB 0.359 69.227 68.868 -0.000 0.000 0.987 3 T HN 0.204 nan 8.240 nan 0.000 0.546 4 P HA -0.069 nan 4.420 nan 0.000 0.217 4 P C 1.174 178.474 177.300 0.000 0.000 1.148 4 P CA 1.043 64.144 63.100 0.001 0.000 0.828 4 P CB 0.037 31.738 31.700 0.002 0.000 0.783 5 E N -0.782 119.418 120.200 0.000 0.000 2.152 5 E HA -0.109 4.251 4.350 0.018 0.000 0.192 5 E C 1.251 177.851 176.600 -0.000 0.000 0.983 5 E CA 0.979 57.379 56.400 -0.000 0.000 0.818 5 E CB -0.722 28.978 29.700 0.000 0.000 0.758 5 E HN 0.256 nan 8.360 nan 0.000 0.467 6 D N -0.562 119.838 120.400 -0.000 0.000 2.340 6 D HA 0.017 4.668 4.640 0.018 0.000 0.220 6 D C -0.380 175.920 176.300 -0.001 0.000 1.039 6 D CA 0.103 54.103 54.000 -0.000 0.000 0.866 6 D CB -0.213 40.587 40.800 -0.000 0.000 0.913 6 D HN 0.115 nan 8.370 nan 0.000 0.523 7 C N 1.321 120.621 119.300 -0.001 0.000 2.629 7 C HA 0.144 4.615 4.460 0.018 0.000 0.410 7 C C 2.088 177.077 174.990 -0.001 0.000 1.339 7 C CA -0.061 58.956 59.018 -0.001 0.000 1.810 7 C CB 0.161 27.900 27.740 -0.001 0.000 2.549 7 C HN 0.393 nan 8.230 nan 0.000 0.589 8 T N 0.115 114.669 114.554 -0.001 0.000 3.060 8 T HA 0.454 4.815 4.350 0.018 0.000 0.249 8 T C 0.635 175.334 174.700 -0.001 0.000 1.079 8 T CA 0.471 62.570 62.100 -0.001 0.000 1.013 8 T CB 0.188 69.055 68.868 -0.001 0.000 0.975 8 T HN 1.095 nan 8.240 nan 0.000 0.518 9 G N -0.026 108.773 108.800 -0.001 0.000 2.342 9 G HA2 0.412 4.383 3.960 0.018 0.000 0.297 9 G HA3 0.412 4.383 3.960 0.018 0.000 0.297 9 G C -0.100 174.799 174.900 -0.002 0.000 1.313 9 G CA -0.646 44.453 45.100 -0.002 0.000 0.830 9 G HN 0.128 nan 8.290 nan 0.000 0.506 10 L N 0.571 121.793 121.223 -0.002 0.000 2.191 10 L HA -0.011 4.340 4.340 0.018 0.000 0.212 10 L C 3.219 180.088 176.870 -0.002 0.000 1.103 10 L CA 1.780 56.619 54.840 -0.002 0.000 0.769 10 L CB -0.390 41.667 42.059 -0.003 0.000 0.908 10 L HN 0.711 nan 8.230 nan 0.000 0.438 11 A N -0.167 122.652 122.820 -0.002 0.000 1.902 11 A HA -0.225 4.106 4.320 0.018 0.000 0.217 11 A C 1.957 179.540 177.584 -0.001 0.000 1.181 11 A CA 1.875 53.911 52.037 -0.001 0.000 0.623 11 A CB -0.427 18.573 19.000 -0.001 0.000 0.818 11 A HN 0.324 nan 8.150 nan 0.000 0.443 12 D N 0.048 120.447 120.400 -0.001 0.000 2.117 12 D HA -0.120 4.531 4.640 0.018 0.000 0.197 12 D C 1.949 178.248 176.300 -0.000 0.000 0.987 12 D CA 0.953 54.953 54.000 -0.001 0.000 0.829 12 D CB -0.245 40.555 40.800 -0.001 0.000 0.961 12 D HN 0.315 nan 8.370 nan 0.000 0.460 13 I N 0.988 121.558 120.570 -0.001 0.000 2.163 13 I HA -0.236 3.945 4.170 0.018 0.000 0.243 13 I C 2.365 178.482 176.117 -0.000 0.000 1.085 13 I CA 1.197 62.497 61.300 -0.001 0.000 1.347 13 I CB -0.744 37.255 38.000 -0.002 0.000 1.044 13 I HN 0.008 nan 8.210 nan 0.000 0.408 14 R N 0.324 120.824 120.500 -0.001 0.000 2.092 14 R HA -0.175 4.176 4.340 0.018 0.000 0.231 14 R C 2.199 178.499 176.300 -0.000 0.000 1.119 14 R CA 1.171 57.270 56.100 -0.001 0.000 0.970 14 R CB -0.293 30.006 30.300 -0.001 0.000 0.864 14 R HN 0.449 nan 8.270 nan 0.000 0.440 15 E N 0.764 120.964 120.200 0.000 0.000 2.058 15 E HA -0.233 4.128 4.350 0.018 0.000 0.194 15 E C 1.919 178.520 176.600 0.001 0.000 0.997 15 E CA 1.414 57.814 56.400 0.000 0.000 0.801 15 E CB -0.051 29.649 29.700 0.000 0.000 0.746 15 E HN 0.379 nan 8.360 nan 0.000 0.450 16 A N 0.975 123.796 122.820 0.001 0.000 1.873 16 A HA -0.139 4.192 4.320 0.018 0.000 0.215 16 A C 2.201 179.787 177.584 0.003 0.000 1.186 16 A CA 1.297 53.335 52.037 0.002 0.000 0.616 16 A CB -0.605 18.396 19.000 0.002 0.000 0.823 16 A HN 0.347 nan 8.150 nan 0.000 0.442 17 I N -0.075 120.497 120.570 0.003 0.000 2.286 17 I HA -0.229 3.952 4.170 0.018 0.000 0.248 17 I C 1.691 177.810 176.117 0.003 0.000 1.115 17 I CA 1.370 62.672 61.300 0.004 0.000 1.392 17 I CB -0.413 37.588 38.000 0.003 0.000 1.065 17 I HN 0.252 nan 8.210 nan 0.000 0.418 18 D N 0.376 120.777 120.400 0.002 0.000 2.144 18 D HA -0.180 4.471 4.640 0.018 0.000 0.199 18 D C 2.218 178.520 176.300 0.002 0.000 0.984 18 D CA 0.887 54.888 54.000 0.001 0.000 0.834 18 D CB -0.218 40.582 40.800 0.000 0.000 0.955 18 D HN 0.054 nan 8.370 nan 0.000 0.465 19 R N 0.843 121.345 120.500 0.003 0.000 2.073 19 R HA 0.066 4.417 4.340 0.018 0.000 0.229 19 R C 2.268 178.570 176.300 0.004 0.000 1.120 19 R CA 0.659 56.761 56.100 0.003 0.000 0.967 19 R CB -0.906 29.395 30.300 0.003 0.000 0.862 19 R HN 0.230 nan 8.270 nan 0.000 0.436 20 I N 0.686 121.259 120.570 0.005 0.000 2.179 20 I HA -0.268 3.913 4.170 0.018 0.000 0.242 20 I C 1.446 177.568 176.117 0.007 0.000 1.088 20 I CA 1.630 62.934 61.300 0.007 0.000 1.357 20 I CB -0.309 37.696 38.000 0.009 0.000 1.051 20 I HN 0.103 nan 8.210 nan 0.000 0.409 21 D N 0.458 120.861 120.400 0.005 0.000 2.178 21 D HA -0.139 4.512 4.640 0.018 0.000 0.202 21 D C 1.942 178.243 176.300 0.001 0.000 0.974 21 D CA 0.939 54.941 54.000 0.002 0.000 0.841 21 D CB -0.151 40.650 40.800 0.001 0.000 0.953 21 D HN 0.164 nan 8.370 nan 0.000 0.478 22 L N 0.960 122.184 121.223 0.003 0.000 2.072 22 L HA -0.099 4.252 4.340 0.018 0.000 0.205 22 L C 1.337 178.212 176.870 0.008 0.000 1.079 22 L CA 1.718 56.561 54.840 0.004 0.000 0.752 22 L CB -0.482 41.580 42.059 0.004 0.000 0.906 22 L HN -0.189 nan 8.230 nan 0.000 0.436 23 D N 0.002 120.407 120.400 0.008 0.000 2.133 23 D HA -0.253 4.398 4.640 0.018 0.000 0.192 23 D C 2.299 178.608 176.300 0.015 0.000 1.001 23 D CA 2.131 56.138 54.000 0.012 0.000 0.844 23 D CB -0.228 40.578 40.800 0.009 0.000 0.944 23 D HN 0.443 nan 8.370 nan 0.000 0.447 24 I N 0.316 120.892 120.570 0.011 0.000 2.179 24 I HA -0.235 3.946 4.170 0.018 0.000 0.242 24 I C 2.456 178.580 176.117 0.011 0.000 1.088 24 I CA 0.629 61.934 61.300 0.008 0.000 1.357 24 I CB -0.189 37.809 38.000 -0.003 0.000 1.051 24 I HN -0.100 nan 8.210 nan 0.000 0.409 25 V N 0.385 120.303 119.914 0.007 0.000 2.343 25 V HA -0.315 3.816 4.120 0.018 0.000 0.247 25 V C 2.405 178.517 176.094 0.030 0.000 1.051 25 V CA 1.855 64.162 62.300 0.011 0.000 1.036 25 V CB -0.746 31.078 31.823 0.001 0.000 0.654 25 V HN 0.480 nan 8.190 nan 0.000 0.451 26 Q N -0.317 119.500 119.800 0.029 0.000 2.084 26 Q HA -0.143 4.208 4.340 0.018 0.000 0.202 26 Q C 2.430 178.465 176.000 0.058 0.000 0.978 26 Q CA 1.692 57.517 55.803 0.038 0.000 0.844 26 Q CB -0.409 28.346 28.738 0.028 0.000 0.898 26 Q HN 0.680 nan 8.270 nan 0.000 0.426 27 A N 0.780 123.634 122.820 0.056 0.000 1.933 27 A HA -0.156 4.175 4.320 0.018 0.000 0.218 27 A C 2.041 179.687 177.584 0.105 0.000 1.175 27 A CA 1.061 53.141 52.037 0.073 0.000 0.628 27 A CB -0.631 18.399 19.000 0.050 0.000 0.814 27 A HN 0.294 nan 8.150 nan 0.000 0.444 28 L N -0.759 120.524 121.223 0.099 0.000 2.083 28 L HA -0.119 4.232 4.340 0.018 0.000 0.209 28 L C 2.795 179.809 176.870 0.240 0.000 1.083 28 L CA 0.975 55.916 54.840 0.169 0.000 0.752 28 L CB -0.652 41.486 42.059 0.132 0.000 0.899 28 L HN 0.502 nan 8.230 nan 0.000 0.433 29 G N -0.331 108.554 108.800 0.142 0.000 2.404 29 G HA2 -0.219 3.752 3.960 0.018 0.000 0.215 29 G HA3 -0.219 3.752 3.960 0.018 0.000 0.215 29 G C 1.714 176.686 174.900 0.119 0.000 1.174 29 G CA 0.334 45.499 45.100 0.108 0.000 0.780 29 G HN 0.253 nan 8.290 nan 0.000 0.537 30 R N -0.188 120.390 120.500 0.130 0.000 2.096 30 R HA -0.011 4.339 4.340 0.018 0.000 0.235 30 R C 2.633 179.109 176.300 0.293 0.000 1.127 30 R CA 1.070 57.266 56.100 0.160 0.000 0.968 30 R CB -0.318 30.096 30.300 0.190 0.000 0.861 30 R HN 0.256 nan 8.270 nan 0.000 0.440 31 R N 0.528 121.214 120.500 0.310 0.000 2.105 31 R HA -0.167 4.184 4.340 0.018 0.000 0.239 31 R C 2.145 178.724 176.300 0.464 0.000 1.135 31 R CA 1.604 57.921 56.100 0.361 0.000 0.967 31 R CB -0.116 30.314 30.300 0.216 0.000 0.861 31 R HN 0.075 nan 8.270 nan 0.000 0.442 32 M N 1.130 120.996 119.600 0.443 0.000 2.175 32 M HA -0.109 4.382 4.480 0.018 0.000 0.264 32 M C 1.017 177.347 176.300 0.051 0.000 1.063 32 M CA 1.690 57.111 55.300 0.203 0.000 1.119 32 M CB -0.147 32.435 32.600 -0.031 0.000 1.377 32 M HN 0.043 nan 8.290 nan 0.000 0.415 33 D N -1.011 119.402 120.400 0.021 0.000 2.144 33 D HA -0.178 4.472 4.640 0.018 0.000 0.199 33 D C 1.861 178.080 176.300 -0.135 0.000 0.984 33 D CA 1.533 55.462 54.000 -0.119 0.000 0.834 33 D CB -0.464 40.218 40.800 -0.196 0.000 0.955 33 D HN 0.438 nan 8.370 nan 0.000 0.465 34 Y N 0.775 121.095 120.300 0.034 0.000 2.163 34 Y HA -0.133 4.427 4.550 0.017 0.000 0.288 34 Y C 2.609 178.534 175.900 0.041 0.000 1.136 34 Y CA 0.426 58.550 58.100 0.040 0.000 1.147 34 Y CB -0.704 37.788 38.460 0.053 0.000 0.987 34 Y HN -0.191 nan 8.280 nan 0.000 0.509 35 V N 0.298 120.349 119.914 0.228 0.000 2.287 35 V HA -0.357 3.774 4.120 0.018 0.000 0.248 35 V C 2.148 178.268 176.094 0.043 0.000 1.053 35 V CA 2.126 64.523 62.300 0.162 0.000 1.027 35 V CB -0.553 31.418 31.823 0.246 0.000 0.646 35 V HN 0.366 nan 8.190 nan 0.000 0.447 36 K N -0.039 120.295 120.400 -0.109 0.000 2.057 36 K HA -0.109 4.222 4.320 0.018 0.000 0.207 36 K C 2.282 178.833 176.600 -0.081 0.000 1.049 36 K CA 1.409 57.488 56.287 -0.346 0.000 0.931 36 K CB -0.453 31.574 32.500 -0.788 0.000 0.714 36 K HN 0.482 nan 8.250 nan 0.000 0.440 37 A N 1.360 124.164 122.820 -0.027 0.000 1.978 37 A HA -0.150 4.181 4.320 0.018 0.000 0.220 37 A C 2.318 179.962 177.584 0.100 0.000 1.170 37 A CA 1.864 53.926 52.037 0.041 0.000 0.636 37 A CB -0.683 18.325 19.000 0.014 0.000 0.810 37 A HN 0.348 nan 8.150 nan 0.000 0.448 38 A N -0.788 122.101 122.820 0.116 0.000 1.972 38 A HA 0.086 4.417 4.320 0.018 0.000 0.219 38 A C 1.829 179.506 177.584 0.155 0.000 1.169 38 A CA 1.346 53.459 52.037 0.128 0.000 0.635 38 A CB -0.666 18.408 19.000 0.123 0.000 0.810 38 A HN 0.492 nan 8.150 nan 0.000 0.446 55 A N 0.673 123.472 122.820 -0.035 0.000 1.978 55 A HA 0.045 4.376 4.320 0.018 0.000 0.220 55 A C 2.083 179.627 177.584 -0.067 0.000 1.170 55 A CA 2.848 54.860 52.037 -0.041 0.000 0.636 55 A CB -0.485 18.501 19.000 -0.023 0.000 0.810 55 A HN 1.085 nan 8.150 nan 0.000 0.448 56 A N -1.411 121.367 122.820 -0.071 0.000 2.081 56 A HA 0.249 4.579 4.320 0.018 0.000 0.214 56 A C 2.076 179.580 177.584 -0.134 0.000 1.158 56 A CA 1.125 53.109 52.037 -0.088 0.000 0.724 56 A CB -0.293 18.668 19.000 -0.066 0.000 0.826 56 A HN 0.509 nan 8.150 nan 0.000 0.463 57 M N -0.948 118.564 119.600 -0.146 0.000 2.466 57 M HA 0.177 4.668 4.480 0.018 0.000 0.265 57 M C 1.786 177.908 176.300 -0.296 0.000 1.122 57 M CA 0.655 55.829 55.300 -0.210 0.000 1.157 57 M CB -0.154 32.347 32.600 -0.166 0.000 1.352 57 M HN 0.297 nan 8.290 nan 0.000 0.464 58 L N 0.158 121.249 121.223 -0.220 0.000 2.072 58 L HA -0.089 4.261 4.340 0.018 0.000 0.205 58 L C -0.526 176.189 176.870 -0.259 0.000 1.079 58 L CA 1.185 55.895 54.840 -0.217 0.000 0.752 58 L CB -1.951 40.038 42.059 -0.115 0.000 0.906 58 L HN 0.139 nan 8.230 nan 0.000 0.436 59 P HA -0.184 nan 4.420 nan 0.000 0.216 59 P C 1.362 178.446 177.300 -0.360 0.000 1.150 59 P CA 1.241 64.204 63.100 -0.228 0.000 0.837 59 P CB 0.120 31.718 31.700 -0.169 0.000 0.786 60 E N -0.400 119.501 120.200 -0.499 0.000 2.038 60 E HA -0.215 4.146 4.350 0.018 0.000 0.195 60 E C 2.117 177.890 176.600 -1.378 0.000 1.000 60 E CA 1.229 57.112 56.400 -0.861 0.000 0.803 60 E CB -0.122 29.046 29.700 -0.886 0.000 0.750 60 E HN 0.064 nan 8.360 nan 0.000 0.448 61 R N -0.407 119.424 120.500 -1.114 0.000 2.115 61 R HA 0.003 4.353 4.340 0.018 0.000 0.226 61 R C 2.162 178.236 176.300 -0.376 0.000 1.100 61 R CA 0.931 56.500 56.100 -0.886 0.000 0.980 61 R CB -0.077 29.728 30.300 -0.824 0.000 0.875 61 R HN 0.125 nan 8.270 nan 0.000 0.445 62 A N 0.821 123.459 122.820 -0.302 0.000 1.930 62 A HA -0.160 4.171 4.320 0.018 0.000 0.217 62 A C 2.069 179.590 177.584 -0.104 0.000 1.175 62 A CA 1.240 53.198 52.037 -0.132 0.000 0.627 62 A CB -0.374 18.559 19.000 -0.111 0.000 0.815 62 A HN 0.223 nan 8.150 nan 0.000 0.443 63 R N -1.261 119.117 120.500 -0.202 0.000 2.066 63 R HA -0.169 4.182 4.340 0.018 0.000 0.232 63 R C 1.909 178.239 176.300 0.050 0.000 1.131 63 R CA 1.802 57.837 56.100 -0.109 0.000 0.955 63 R CB -0.321 29.877 30.300 -0.169 0.000 0.851 63 R HN 0.656 nan 8.270 nan 0.000 0.432 64 W N 0.449 121.718 121.300 -0.052 0.000 2.342 64 W HA -0.066 4.604 4.660 0.017 0.000 0.297 64 W C 2.317 178.832 176.519 -0.006 0.000 1.213 64 W CA 0.789 58.109 57.345 -0.042 0.000 1.251 64 W CB -1.192 28.221 29.460 -0.078 0.000 1.136 64 W HN 0.309 nan 8.180 nan 0.000 0.526 65 A N 0.269 123.218 122.820 0.216 0.000 1.851 65 A HA -0.266 4.065 4.320 0.018 0.000 0.216 65 A C 1.996 179.654 177.584 0.125 0.000 1.195 65 A CA 2.124 54.261 52.037 0.167 0.000 0.622 65 A CB -1.142 17.942 19.000 0.140 0.000 0.831 65 A HN 0.336 nan 8.150 nan 0.000 0.444 66 E N -0.655 119.600 120.200 0.093 0.000 2.097 66 E HA -0.273 4.088 4.350 0.018 0.000 0.196 66 E C 2.045 178.689 176.600 0.072 0.000 1.000 66 E CA 1.533 57.975 56.400 0.069 0.000 0.804 66 E CB -0.140 29.587 29.700 0.046 0.000 0.740 66 E HN 0.750 nan 8.360 nan 0.000 0.454 67 E N -0.162 120.093 120.200 0.093 0.000 2.204 67 E HA -0.151 4.210 4.350 0.018 0.000 0.195 67 E C 1.075 177.717 176.600 0.070 0.000 0.990 67 E CA 0.750 57.200 56.400 0.085 0.000 0.821 67 E CB 0.113 29.884 29.700 0.119 0.000 0.750 67 E HN 0.215 nan 8.360 nan 0.000 0.477 68 N N -0.621 118.130 118.700 0.085 0.000 2.235 68 N HA 0.044 4.795 4.740 0.018 0.000 0.209 68 N C 0.379 175.928 175.510 0.064 0.000 1.122 68 N CA 0.717 53.809 53.050 0.069 0.000 0.845 68 N CB 1.351 39.888 38.487 0.082 0.000 1.004 68 N HN 0.261 nan 8.380 nan 0.000 0.499 69 G N 1.136 109.973 108.800 0.062 0.000 2.147 69 G HA2 -0.252 3.719 3.960 0.018 0.000 0.244 69 G HA3 -0.252 3.719 3.960 0.018 0.000 0.244 69 G C -0.150 174.786 174.900 0.061 0.000 1.005 69 G CA 0.083 45.214 45.100 0.051 0.000 0.713 69 G HN 0.239 nan 8.290 nan 0.000 0.515 70 L N -0.323 120.951 121.223 0.085 0.000 2.330 70 L HA 0.512 4.862 4.340 0.018 0.000 0.271 70 L C 0.328 177.266 176.870 0.115 0.000 1.013 70 L CA -1.174 53.732 54.840 0.110 0.000 0.816 70 L CB 1.473 43.627 42.059 0.157 0.000 1.287 70 L HN 0.130 nan 8.230 nan 0.000 0.435 71 D N 1.019 121.495 120.400 0.127 0.000 2.451 71 D HA 0.141 4.792 4.640 0.018 0.000 0.254 71 D C 0.849 177.246 176.300 0.163 0.000 1.204 71 D CA 0.499 54.577 54.000 0.130 0.000 0.896 71 D CB 1.490 42.368 40.800 0.131 0.000 1.136 71 D HN 0.601 nan 8.370 nan 0.000 0.499 72 A N 5.764 128.649 122.820 0.107 0.000 1.865 72 A HA -0.080 4.251 4.320 0.018 0.000 0.217 72 A C -0.391 177.245 177.584 0.086 0.000 1.191 72 A CA 1.018 53.104 52.037 0.083 0.000 0.623 72 A CB -1.369 17.654 19.000 0.039 0.000 0.826 72 A HN 0.602 nan 8.150 nan 0.000 0.444 73 P HA -0.158 nan 4.420 nan 0.000 0.216 73 P C 1.455 178.826 177.300 0.119 0.000 1.150 73 P CA 1.081 64.231 63.100 0.084 0.000 0.837 73 P CB -0.168 31.580 31.700 0.080 0.000 0.786 74 F N 0.458 120.429 119.950 0.035 0.000 2.102 74 F HA -0.184 4.349 4.527 0.010 0.000 0.298 74 F C 1.886 177.716 175.800 0.050 0.000 1.105 74 F CA 1.440 59.461 58.000 0.034 0.000 1.239 74 F CB -0.942 38.073 39.000 0.026 0.000 0.991 74 F HN -0.300 nan 8.300 nan 0.000 0.474 75 V N 0.650 120.521 119.914 -0.072 0.000 2.515 75 V HA -0.233 3.897 4.120 0.018 0.000 0.250 75 V C 2.204 178.307 176.094 0.015 0.000 1.058 75 V CA 2.052 64.294 62.300 -0.097 0.000 1.064 75 V CB -0.695 31.216 31.823 0.147 0.000 0.675 75 V HN 0.363 nan 8.190 nan 0.000 0.461 76 E N 0.526 120.739 120.200 0.022 0.000 2.110 76 E HA -0.149 4.212 4.350 0.018 0.000 0.193 76 E C 2.345 178.944 176.600 -0.003 0.000 0.988 76 E CA 1.224 57.645 56.400 0.035 0.000 0.804 76 E CB -0.420 29.286 29.700 0.009 0.000 0.745 76 E HN 0.654 nan 8.360 nan 0.000 0.458 77 G N 1.556 110.309 108.800 -0.080 0.000 2.418 77 G HA2 -0.230 3.741 3.960 0.018 0.000 0.217 77 G HA3 -0.230 3.741 3.960 0.018 0.000 0.217 77 G C 1.617 176.411 174.900 -0.177 0.000 1.158 77 G CA 0.420 45.460 45.100 -0.099 0.000 0.771 77 G HN 0.077 nan 8.290 nan 0.000 0.545 78 L N -0.933 120.071 121.223 -0.365 0.000 2.046 78 L HA -0.013 4.338 4.340 0.018 0.000 0.208 78 L C 2.678 179.312 176.870 -0.395 0.000 1.077 78 L CA 0.935 55.508 54.840 -0.445 0.000 0.747 78 L CB -0.414 41.258 42.059 -0.646 0.000 0.896 78 L HN 0.130 nan 8.230 nan 0.000 0.432 79 F N -0.283 119.574 119.950 -0.155 0.000 2.293 79 F HA -0.026 4.513 4.527 0.020 0.000 0.297 79 F C 2.535 178.258 175.800 -0.130 0.000 1.089 79 F CA 0.844 58.766 58.000 -0.129 0.000 1.377 79 F CB -0.611 38.316 39.000 -0.122 0.000 1.051 79 F HN -0.033 nan 8.300 nan 0.000 0.511 80 A N -0.232 122.615 122.820 0.044 0.000 1.902 80 A HA -0.276 4.055 4.320 0.018 0.000 0.217 80 A C 2.187 179.815 177.584 0.073 0.000 1.181 80 A CA 1.861 53.898 52.037 -0.001 0.000 0.623 80 A CB -0.968 18.093 19.000 0.102 0.000 0.818 80 A HN 0.453 nan 8.150 nan 0.000 0.443 81 Q N -0.232 119.617 119.800 0.081 0.000 2.030 81 Q HA -0.191 4.160 4.340 0.018 0.000 0.204 81 Q C 1.995 178.084 176.000 0.149 0.000 0.986 81 Q CA 2.085 57.959 55.803 0.118 0.000 0.843 81 Q CB -0.295 28.448 28.738 0.008 0.000 0.904 81 Q HN 0.693 nan 8.270 nan 0.000 0.420 82 I N 0.313 120.897 120.570 0.022 0.000 2.142 82 I HA -0.307 3.874 4.170 0.018 0.000 0.240 82 I C 2.367 178.561 176.117 0.128 0.000 1.078 82 I CA 1.175 62.496 61.300 0.036 0.000 1.343 82 I CB -0.276 37.593 38.000 -0.217 0.000 1.046 82 I HN 0.296 nan 8.210 nan 0.000 0.405 83 I N 0.002 120.577 120.570 0.009 0.000 2.208 83 I HA -0.330 3.851 4.170 0.018 0.000 0.245 83 I C 2.640 178.781 176.117 0.041 0.000 1.097 83 I CA 1.317 62.598 61.300 -0.032 0.000 1.363 83 I CB -0.643 37.266 38.000 -0.153 0.000 1.051 83 I HN 0.305 nan 8.210 nan 0.000 0.413 84 H N -0.585 118.589 119.070 0.173 0.000 2.353 84 H HA -0.231 4.336 4.556 0.019 0.000 0.300 84 H C 1.885 177.335 175.328 0.205 0.000 1.090 84 H CA 1.564 57.706 56.048 0.156 0.000 1.327 84 H CB -0.626 29.209 29.762 0.121 0.000 1.383 84 H HN 0.553 nan 8.280 nan 0.000 0.508 85 W N 1.588 123.040 121.300 0.253 0.000 2.335 85 W HA -0.252 4.414 4.660 0.011 0.000 0.311 85 W C 1.614 178.258 176.519 0.209 0.000 1.213 85 W CA 1.391 58.863 57.345 0.212 0.000 1.274 85 W CB -0.830 28.763 29.460 0.221 0.000 1.148 85 W HN 0.191 nan 8.180 nan 0.000 0.498 86 Y N 0.696 121.151 120.300 0.258 0.000 2.293 86 Y HA -0.221 4.339 4.550 0.015 0.000 0.291 86 Y C 2.859 178.791 175.900 0.054 0.000 1.137 86 Y CA 1.914 60.109 58.100 0.159 0.000 1.202 86 Y CB -0.763 37.801 38.460 0.174 0.000 0.990 86 Y HN -0.199 nan 8.280 nan 0.000 0.537 87 T N -0.095 114.585 114.554 0.210 0.000 2.708 87 T HA -0.257 4.104 4.350 0.018 0.000 0.266 87 T C 2.182 176.905 174.700 0.038 0.000 1.037 87 T CA 1.404 63.574 62.100 0.116 0.000 1.146 87 T CB -0.567 68.377 68.868 0.126 0.000 0.865 87 T HN 0.466 nan 8.240 nan 0.000 0.435 88 A N 1.149 123.955 122.820 -0.023 0.000 1.933 88 A HA -0.100 4.230 4.320 0.018 0.000 0.218 88 A C 2.186 179.668 177.584 -0.170 0.000 1.175 88 A CA 1.925 53.890 52.037 -0.121 0.000 0.628 88 A CB -0.533 18.340 19.000 -0.212 0.000 0.814 88 A HN 0.460 nan 8.150 nan 0.000 0.444 89 E N -0.071 119.986 120.200 -0.239 0.000 2.072 89 E HA -0.209 4.152 4.350 0.018 0.000 0.191 89 E C 2.117 178.715 176.600 -0.003 0.000 0.985 89 E CA 1.640 57.926 56.400 -0.190 0.000 0.801 89 E CB -0.370 29.167 29.700 -0.271 0.000 0.750 89 E HN 0.690 nan 8.360 nan 0.000 0.452 90 Q N -0.138 119.684 119.800 0.037 0.000 2.096 90 Q HA -0.169 4.182 4.340 0.018 0.000 0.204 90 Q C 2.214 178.331 176.000 0.194 0.000 0.982 90 Q CA 1.844 57.728 55.803 0.134 0.000 0.850 90 Q CB -0.168 28.642 28.738 0.119 0.000 0.901 90 Q HN 0.411 nan 8.270 nan 0.000 0.422 91 I N 0.456 121.087 120.570 0.101 0.000 2.179 91 I HA -0.308 3.873 4.170 0.018 0.000 0.242 91 I C 2.342 178.546 176.117 0.144 0.000 1.088 91 I CA 1.278 62.633 61.300 0.092 0.000 1.357 91 I CB -0.222 37.782 38.000 0.008 0.000 1.051 91 I HN 0.146 nan 8.210 nan 0.000 0.409 92 K N -0.089 120.363 120.400 0.087 0.000 2.026 92 K HA -0.246 4.085 4.320 0.018 0.000 0.208 92 K C 2.250 178.933 176.600 0.139 0.000 1.048 92 K CA 1.794 58.129 56.287 0.079 0.000 0.929 92 K CB -0.416 32.090 32.500 0.011 0.000 0.713 92 K HN 0.247 nan 8.250 nan 0.000 0.439 93 Y N 0.023 120.355 120.300 0.055 0.000 2.181 93 Y HA -0.271 4.289 4.550 0.017 0.000 0.288 93 Y C 2.168 178.122 175.900 0.090 0.000 1.146 93 Y CA 1.448 59.580 58.100 0.053 0.000 1.164 93 Y CB -0.380 38.109 38.460 0.047 0.000 0.982 93 Y HN 0.189 nan 8.280 nan 0.000 0.515 94 W N 1.296 122.627 121.300 0.052 0.000 2.333 94 W HA -0.249 4.422 4.660 0.018 0.000 0.316 94 W C 2.822 179.291 176.519 -0.083 0.000 1.215 94 W CA 2.746 60.079 57.345 -0.020 0.000 1.278 94 W CB -0.429 29.053 29.460 0.037 0.000 1.154 94 W HN -0.045 nan 8.180 nan 0.000 0.486 95 R N 0.152 120.844 120.500 0.320 0.000 2.105 95 R HA -0.228 4.123 4.340 0.018 0.000 0.239 95 R C 2.195 178.447 176.300 -0.080 0.000 1.135 95 R CA 2.125 58.319 56.100 0.157 0.000 0.967 95 R CB -0.524 29.883 30.300 0.180 0.000 0.861 95 R HN 0.339 nan 8.270 nan 0.000 0.442 96 Q N -0.921 118.810 119.800 -0.116 0.000 2.224 96 Q HA -0.097 4.254 4.340 0.018 0.000 0.203 96 Q C 1.431 177.254 176.000 -0.296 0.000 0.970 96 Q CA 1.894 57.589 55.803 -0.180 0.000 0.865 96 Q CB 0.284 28.924 28.738 -0.164 0.000 0.922 96 Q HN 0.466 nan 8.270 nan 0.000 0.445 97 T N -3.088 111.200 114.554 -0.444 0.000 3.085 97 T HA 0.328 4.689 4.350 0.018 0.000 0.264 97 T C 0.248 174.642 174.700 -0.510 0.000 1.019 97 T CA -0.433 61.376 62.100 -0.486 0.000 0.910 97 T CB 0.472 68.956 68.868 -0.641 0.000 1.059 97 T HN 0.009 nan 8.240 nan 0.000 0.542 98 R N 0.000 120.142 120.500 -0.597 0.000 2.786 98 R HA 0.000 4.351 4.340 0.018 0.000 0.208 98 R CA 0.000 55.713 56.100 -0.645 0.000 0.921 98 R CB 0.000 29.576 30.300 -1.207 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535