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 2o38_1_A DATA FIRST_RESID 28 DATA SEQUENCE PDAEERQTKL RLAYALNAVI DRARLSQAAA AARLGINQPK VSALRNYKLE DATA SEQUENCE GFSVERLXTL LNALDQDVEI VIRKKPRSRA AARISVVAA 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 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P C 0.000 177.306 177.300 0.010 0.000 1.155 28 P CA 0.000 63.104 63.100 0.007 0.000 0.800 28 P CB 0.000 31.704 31.700 0.007 0.000 0.726 29 D N 0.546 120.952 120.400 0.010 0.000 2.144 29 D HA -0.038 4.603 4.640 0.002 0.000 0.199 29 D C 1.646 177.954 176.300 0.013 0.000 0.984 29 D CA 1.680 55.688 54.000 0.013 0.000 0.834 29 D CB 0.052 40.859 40.800 0.012 0.000 0.955 29 D HN 0.248 nan 8.370 nan 0.000 0.465 30 A N 0.462 123.288 122.820 0.010 0.000 1.873 30 A HA -0.156 4.165 4.320 0.002 0.000 0.215 30 A C 2.202 179.791 177.584 0.008 0.000 1.186 30 A CA 1.872 53.914 52.037 0.008 0.000 0.616 30 A CB -0.744 18.258 19.000 0.003 0.000 0.823 30 A HN 0.293 nan 8.150 nan 0.000 0.442 31 E N 0.259 120.464 120.200 0.007 0.000 2.118 31 E HA -0.262 4.089 4.350 0.002 0.000 0.195 31 E C 1.902 178.509 176.600 0.012 0.000 0.992 31 E CA 1.839 58.243 56.400 0.007 0.000 0.804 31 E CB -0.180 29.523 29.700 0.006 0.000 0.741 31 E HN 0.799 nan 8.360 nan 0.000 0.458 32 E N 0.270 120.480 120.200 0.016 0.000 2.072 32 E HA -0.175 4.176 4.350 0.002 0.000 0.191 32 E C 2.095 178.713 176.600 0.030 0.000 0.985 32 E CA 1.145 57.559 56.400 0.023 0.000 0.801 32 E CB -0.227 29.488 29.700 0.025 0.000 0.750 32 E HN 0.128 nan 8.360 nan 0.000 0.452 33 R N -0.262 120.255 120.500 0.029 0.000 2.096 33 R HA -0.105 4.236 4.340 0.002 0.000 0.235 33 R C 2.357 178.676 176.300 0.031 0.000 1.127 33 R CA 1.516 57.637 56.100 0.036 0.000 0.968 33 R CB -0.224 30.096 30.300 0.032 0.000 0.861 33 R HN 0.228 nan 8.270 nan 0.000 0.440 34 Q N 0.028 119.839 119.800 0.018 0.000 2.119 34 Q HA -0.075 4.266 4.340 0.002 0.000 0.201 34 Q C 1.768 177.777 176.000 0.016 0.000 0.972 34 Q CA 1.820 57.629 55.803 0.009 0.000 0.847 34 Q CB -0.228 28.509 28.738 -0.002 0.000 0.903 34 Q HN 0.193 nan 8.270 nan 0.000 0.433 35 T N 0.394 114.961 114.554 0.021 0.000 2.737 35 T HA -0.105 4.246 4.350 0.002 0.000 0.265 35 T C 1.573 176.296 174.700 0.038 0.000 1.038 35 T CA 1.325 63.440 62.100 0.025 0.000 1.144 35 T CB -0.084 68.799 68.868 0.024 0.000 0.866 35 T HN 0.280 nan 8.240 nan 0.000 0.434 36 K N 0.421 120.847 120.400 0.045 0.000 2.044 36 K HA -0.092 4.229 4.320 0.002 0.000 0.210 36 K C 2.205 178.846 176.600 0.068 0.000 1.049 36 K CA 1.050 57.370 56.287 0.054 0.000 0.927 36 K CB -0.453 32.087 32.500 0.066 0.000 0.713 36 K HN 0.128 nan 8.250 nan 0.000 0.443 37 L N 1.425 122.695 121.223 0.079 0.000 2.046 37 L HA -0.165 4.176 4.340 0.002 0.000 0.208 37 L C 2.232 179.189 176.870 0.145 0.000 1.077 37 L CA 1.606 56.518 54.840 0.120 0.000 0.747 37 L CB -0.362 41.728 42.059 0.052 0.000 0.896 37 L HN 0.077 nan 8.230 nan 0.000 0.432 38 R N -1.289 119.261 120.500 0.083 0.000 2.075 38 R HA -0.096 4.245 4.340 0.002 0.000 0.232 38 R C 2.239 178.617 176.300 0.129 0.000 1.126 38 R CA 1.238 57.389 56.100 0.086 0.000 0.963 38 R CB -0.414 29.901 30.300 0.025 0.000 0.858 38 R HN 0.309 nan 8.270 nan 0.000 0.435 39 L N 0.077 121.350 121.223 0.084 0.000 2.046 39 L HA -0.156 4.185 4.340 0.002 0.000 0.208 39 L C 2.636 179.535 176.870 0.048 0.000 1.077 39 L CA 1.276 56.151 54.840 0.058 0.000 0.747 39 L CB -0.566 41.510 42.059 0.029 0.000 0.896 39 L HN 0.269 nan 8.230 nan 0.000 0.432 40 A N -0.854 121.998 122.820 0.053 0.000 1.930 40 A HA -0.268 4.053 4.320 0.002 0.000 0.217 40 A C 2.180 179.818 177.584 0.090 0.000 1.175 40 A CA 1.320 53.340 52.037 -0.029 0.000 0.627 40 A CB -0.818 18.146 19.000 -0.061 0.000 0.815 40 A HN 0.478 nan 8.150 nan 0.000 0.443 41 Y N 0.651 121.071 120.300 0.201 0.000 2.145 41 Y HA -0.140 4.411 4.550 0.001 0.000 0.286 41 Y C 2.654 178.602 175.900 0.079 0.000 1.145 41 Y CA 1.604 59.832 58.100 0.214 0.000 1.148 41 Y CB -0.446 38.091 38.460 0.128 0.000 0.981 41 Y HN 0.319 nan 8.280 nan 0.000 0.507 42 A N 0.241 123.198 122.820 0.228 0.000 1.883 42 A HA -0.231 4.090 4.320 0.002 0.000 0.217 42 A C 2.151 179.716 177.584 -0.032 0.000 1.186 42 A CA 1.919 54.018 52.037 0.103 0.000 0.624 42 A CB -1.293 17.771 19.000 0.107 0.000 0.822 42 A HN 0.529 nan 8.150 nan 0.000 0.444 43 L N 0.508 121.701 121.223 -0.051 0.000 2.012 43 L HA -0.168 4.173 4.340 0.002 0.000 0.210 43 L C 1.957 178.739 176.870 -0.146 0.000 1.073 43 L CA 2.071 56.852 54.840 -0.098 0.000 0.748 43 L CB -1.068 40.911 42.059 -0.132 0.000 0.891 43 L HN 0.372 nan 8.230 nan 0.000 0.431 44 N N -0.416 118.162 118.700 -0.204 0.000 2.188 44 N HA -0.092 4.649 4.740 0.002 0.000 0.184 44 N C 1.761 177.140 175.510 -0.219 0.000 1.018 44 N CA 1.334 54.242 53.050 -0.235 0.000 0.858 44 N CB -0.152 38.161 38.487 -0.289 0.000 0.989 44 N HN 0.457 nan 8.380 nan 0.000 0.426 45 A N 0.604 123.254 122.820 -0.283 0.000 1.933 45 A HA -0.060 4.261 4.320 0.002 0.000 0.218 45 A C 2.490 180.002 177.584 -0.120 0.000 1.175 45 A CA 1.074 52.967 52.037 -0.239 0.000 0.628 45 A CB -0.585 18.245 19.000 -0.284 0.000 0.814 45 A HN 0.101 nan 8.150 nan 0.000 0.444 46 V N 0.068 119.925 119.914 -0.095 0.000 2.358 46 V HA -0.238 3.883 4.120 0.002 0.000 0.246 46 V C 2.400 178.458 176.094 -0.060 0.000 1.047 46 V CA 1.923 64.188 62.300 -0.059 0.000 1.035 46 V CB -0.622 31.175 31.823 -0.044 0.000 0.658 46 V HN 0.571 nan 8.190 nan 0.000 0.452 47 I N 0.052 120.576 120.570 -0.077 0.000 2.179 47 I HA -0.230 3.941 4.170 0.002 0.000 0.242 47 I C 2.327 178.407 176.117 -0.061 0.000 1.088 47 I CA 1.567 62.826 61.300 -0.069 0.000 1.357 47 I CB -0.527 37.421 38.000 -0.085 0.000 1.051 47 I HN 0.323 nan 8.210 nan 0.000 0.409 48 D N 0.860 121.215 120.400 -0.075 0.000 2.108 48 D HA -0.194 4.447 4.640 0.002 0.000 0.190 48 D C 2.288 178.562 176.300 -0.043 0.000 0.995 48 D CA 1.219 55.183 54.000 -0.061 0.000 0.834 48 D CB -0.452 40.303 40.800 -0.075 0.000 0.967 48 D HN 0.137 nan 8.370 nan 0.000 0.446 49 R N 0.650 121.124 120.500 -0.043 0.000 2.113 49 R HA -0.112 4.229 4.340 0.002 0.000 0.244 49 R C 2.162 178.448 176.300 -0.023 0.000 1.142 49 R CA 1.287 57.370 56.100 -0.028 0.000 0.953 49 R CB -1.068 29.218 30.300 -0.024 0.000 0.860 49 R HN 0.215 nan 8.270 nan 0.000 0.438 50 A N 0.583 123.387 122.820 -0.026 0.000 2.178 50 A HA -0.080 4.241 4.320 0.002 0.000 0.218 50 A C 0.740 178.312 177.584 -0.020 0.000 1.157 50 A CA 0.500 52.524 52.037 -0.022 0.000 0.689 50 A CB -0.163 18.823 19.000 -0.023 0.000 0.787 50 A HN 0.301 nan 8.150 nan 0.000 0.465 51 R N -2.181 118.305 120.500 -0.023 0.000 3.863 51 R HA -0.177 4.164 4.340 0.002 0.000 0.313 51 R C -0.788 175.501 176.300 -0.019 0.000 1.202 51 R CA 0.847 56.935 56.100 -0.020 0.000 0.852 51 R CB -2.396 27.895 30.300 -0.014 0.000 1.292 51 R HN 0.566 nan 8.270 nan 0.000 0.519 52 L N 1.622 122.832 121.223 -0.023 0.000 2.410 52 L HA 0.097 4.438 4.340 0.002 0.000 0.273 52 L C 1.439 178.296 176.870 -0.021 0.000 1.152 52 L CA 0.061 54.889 54.840 -0.020 0.000 0.855 52 L CB 0.991 43.036 42.059 -0.022 0.000 1.129 52 L HN 0.136 nan 8.230 nan 0.000 0.463 53 S N 1.833 117.523 115.700 -0.016 0.000 2.587 53 S HA 0.011 4.482 4.470 0.002 0.000 0.260 53 S C 0.763 175.353 174.600 -0.017 0.000 1.353 53 S CA -0.477 57.714 58.200 -0.015 0.000 0.995 53 S CB 0.746 63.940 63.200 -0.010 0.000 0.912 53 S HN 0.687 nan 8.310 nan 0.000 0.568 54 Q N 0.377 120.167 119.800 -0.015 0.000 2.170 54 Q HA -0.107 4.234 4.340 0.002 0.000 0.203 54 Q C 2.517 178.512 176.000 -0.008 0.000 0.976 54 Q CA 1.358 57.153 55.803 -0.014 0.000 0.858 54 Q CB -0.559 28.172 28.738 -0.011 0.000 0.907 54 Q HN 0.891 nan 8.270 nan 0.000 0.433 55 A N 1.096 123.912 122.820 -0.007 0.000 1.855 55 A HA -0.119 4.202 4.320 0.002 0.000 0.215 55 A C 2.290 179.871 177.584 -0.005 0.000 1.191 55 A CA 1.625 53.659 52.037 -0.005 0.000 0.613 55 A CB -0.759 18.238 19.000 -0.004 0.000 0.829 55 A HN 0.396 nan 8.150 nan 0.000 0.442 56 A N -0.195 122.621 122.820 -0.007 0.000 1.902 56 A HA 0.179 4.500 4.320 0.002 0.000 0.217 56 A C 2.508 180.087 177.584 -0.009 0.000 1.181 56 A CA 2.082 54.114 52.037 -0.008 0.000 0.623 56 A CB -1.041 17.953 19.000 -0.009 0.000 0.818 56 A HN 1.065 nan 8.150 nan 0.000 0.443 57 A N 0.017 122.830 122.820 -0.012 0.000 1.883 57 A HA 0.103 4.424 4.320 0.002 0.000 0.217 57 A C 2.529 180.110 177.584 -0.005 0.000 1.186 57 A CA 2.291 54.320 52.037 -0.015 0.000 0.624 57 A CB -1.114 17.872 19.000 -0.025 0.000 0.822 57 A HN 1.097 nan 8.150 nan 0.000 0.444 58 A N -0.156 122.664 122.820 -0.001 0.000 1.883 58 A HA 0.090 4.411 4.320 0.002 0.000 0.217 58 A C 2.540 180.128 177.584 0.006 0.000 1.186 58 A CA 2.446 54.487 52.037 0.007 0.000 0.624 58 A CB -1.116 17.887 19.000 0.006 0.000 0.822 58 A HN 1.122 nan 8.150 nan 0.000 0.444 59 A N -0.616 122.205 122.820 0.001 0.000 1.877 59 A HA -0.148 4.173 4.320 0.002 0.000 0.216 59 A C 2.260 179.845 177.584 0.001 0.000 1.186 59 A CA 1.814 53.851 52.037 0.001 0.000 0.620 59 A CB -0.465 18.534 19.000 -0.001 0.000 0.822 59 A HN 0.542 nan 8.150 nan 0.000 0.443 60 R N -0.561 119.939 120.500 -0.001 0.000 2.092 60 R HA 0.044 4.385 4.340 0.002 0.000 0.231 60 R C 1.699 178.000 176.300 0.003 0.000 1.119 60 R CA 1.178 57.277 56.100 -0.001 0.000 0.970 60 R CB -0.312 29.985 30.300 -0.005 0.000 0.864 60 R HN 0.508 nan 8.270 nan 0.000 0.440 61 L N -0.500 120.726 121.223 0.006 0.000 2.478 61 L HA 0.163 4.504 4.340 0.002 0.000 0.223 61 L C 1.070 177.952 176.870 0.020 0.000 1.140 61 L CA 0.576 55.425 54.840 0.015 0.000 0.842 61 L CB 0.078 42.151 42.059 0.023 0.000 0.953 61 L HN 0.554 nan 8.230 nan 0.000 0.452 62 G N 1.669 110.477 108.800 0.013 0.000 2.246 62 G HA2 -0.282 3.679 3.960 0.002 0.000 0.273 62 G HA3 -0.282 3.679 3.960 0.002 0.000 0.273 62 G C 0.109 175.016 174.900 0.012 0.000 1.055 62 G CA 0.634 45.740 45.100 0.010 0.000 0.851 62 G HN 0.489 nan 8.290 nan 0.000 0.500 63 I N -2.874 117.706 120.570 0.017 0.000 2.892 63 I HA 0.743 4.914 4.170 0.002 0.000 0.306 63 I C 0.071 176.193 176.117 0.009 0.000 1.078 63 I CA -1.576 59.733 61.300 0.016 0.000 1.032 63 I CB 1.784 39.811 38.000 0.045 0.000 1.229 63 I HN 0.101 nan 8.210 nan 0.000 0.435 64 N N 3.177 121.875 118.700 -0.004 0.000 2.399 64 N HA 0.001 4.742 4.740 0.002 0.000 0.250 64 N C 0.798 176.311 175.510 0.004 0.000 1.272 64 N CA -0.298 52.749 53.050 -0.004 0.000 0.928 64 N CB 0.493 38.971 38.487 -0.014 0.000 1.158 64 N HN 0.883 nan 8.380 nan 0.000 0.463 65 Q N 0.339 120.141 119.800 0.003 0.000 2.065 65 Q HA -0.190 4.151 4.340 0.002 0.000 0.213 65 Q C -1.099 174.907 176.000 0.011 0.000 1.012 65 Q CA 2.574 58.381 55.803 0.006 0.000 0.876 65 Q CB -1.719 27.021 28.738 0.002 0.000 0.954 65 Q HN 0.583 nan 8.270 nan 0.000 0.413 66 P HA -0.145 nan 4.420 nan 0.000 0.216 66 P C 1.105 178.416 177.300 0.018 0.000 1.153 66 P CA 2.027 65.130 63.100 0.005 0.000 0.858 66 P CB -0.245 31.450 31.700 -0.010 0.000 0.789 67 K N -0.384 120.020 120.400 0.007 0.000 2.057 67 K HA -0.101 4.220 4.320 0.002 0.000 0.207 67 K C 1.851 178.560 176.600 0.182 0.000 1.049 67 K CA 1.111 57.418 56.287 0.034 0.000 0.931 67 K CB -0.726 31.746 32.500 -0.046 0.000 0.714 67 K HN -0.130 nan 8.250 nan 0.000 0.440 68 V N 0.443 120.421 119.914 0.107 0.000 2.343 68 V HA -0.247 3.874 4.120 0.002 0.000 0.247 68 V C 2.106 178.227 176.094 0.045 0.000 1.051 68 V CA 2.019 64.365 62.300 0.077 0.000 1.036 68 V CB -0.384 31.456 31.823 0.028 0.000 0.654 68 V HN 0.331 nan 8.190 nan 0.000 0.451 69 S N 0.091 115.816 115.700 0.041 0.000 2.370 69 S HA -0.210 4.261 4.470 0.002 0.000 0.226 69 S C 2.241 176.864 174.600 0.038 0.000 1.033 69 S CA 1.504 59.719 58.200 0.025 0.000 1.011 69 S CB -0.520 62.695 63.200 0.024 0.000 0.852 69 S HN 0.667 nan 8.310 nan 0.000 0.457 70 A N 1.525 124.403 122.820 0.096 0.000 1.865 70 A HA -0.106 4.215 4.320 0.002 0.000 0.217 70 A C 2.133 179.760 177.584 0.073 0.000 1.191 70 A CA 1.672 53.797 52.037 0.147 0.000 0.623 70 A CB -0.920 18.241 19.000 0.269 0.000 0.826 70 A HN 0.424 nan 8.150 nan 0.000 0.444 71 L N -0.268 120.977 121.223 0.037 0.000 1.990 71 L HA -0.206 4.135 4.340 0.002 0.000 0.213 71 L C 2.378 179.004 176.870 -0.407 0.000 1.072 71 L CA 2.131 56.759 54.840 -0.354 0.000 0.755 71 L CB -0.536 41.319 42.059 -0.340 0.000 0.889 71 L HN 0.266 nan 8.230 nan 0.000 0.432 72 R N -0.103 120.254 120.500 -0.240 0.000 2.152 72 R HA -0.076 4.265 4.340 0.002 0.000 0.232 72 R C 1.541 177.729 176.300 -0.188 0.000 1.117 72 R CA 1.440 57.398 56.100 -0.237 0.000 0.981 72 R CB -1.227 29.009 30.300 -0.108 0.000 0.870 72 R HN 0.575 nan 8.270 nan 0.000 0.451 73 N N -0.492 118.150 118.700 -0.097 0.000 2.268 73 N HA 0.026 4.767 4.740 0.002 0.000 0.204 73 N C -0.849 174.748 175.510 0.145 0.000 1.124 73 N CA -0.136 52.942 53.050 0.047 0.000 0.838 73 N CB 0.125 38.644 38.487 0.055 0.000 0.994 73 N HN 0.068 nan 8.380 nan 0.000 0.489 74 Y N -0.225 120.065 120.300 -0.017 0.000 3.491 74 Y HA -0.304 4.246 4.550 0.001 0.000 0.215 74 Y C -0.472 175.440 175.900 0.020 0.000 1.219 74 Y CA 0.416 58.503 58.100 -0.021 0.000 1.485 74 Y CB -2.020 36.437 38.460 -0.005 0.000 1.450 74 Y HN 0.066 nan 8.280 nan 0.000 0.603 75 K N 1.196 121.670 120.400 0.124 0.000 2.231 75 K HA 0.389 4.710 4.320 0.002 0.000 0.275 75 K C 0.575 177.315 176.600 0.234 0.000 1.105 75 K CA -0.260 56.119 56.287 0.152 0.000 0.931 75 K CB 0.424 33.001 32.500 0.129 0.000 1.296 75 K HN 0.397 nan 8.250 nan 0.000 0.446 76 L N 1.712 123.064 121.223 0.216 0.000 2.766 76 L HA 0.071 4.412 4.340 0.002 0.000 0.242 76 L C 1.628 178.675 176.870 0.294 0.000 1.136 76 L CA -0.054 54.970 54.840 0.306 0.000 0.933 76 L CB 0.187 42.335 42.059 0.149 0.000 1.241 76 L HN 0.554 nan 8.230 nan 0.000 0.522 77 E N 1.250 121.560 120.200 0.183 0.000 2.118 77 E HA -0.143 4.208 4.350 0.002 0.000 0.195 77 E C 1.872 178.517 176.600 0.075 0.000 0.992 77 E CA 1.430 57.895 56.400 0.107 0.000 0.804 77 E CB 0.075 29.815 29.700 0.066 0.000 0.741 77 E HN 0.468 nan 8.360 nan 0.000 0.458 78 G N -0.417 108.400 108.800 0.029 0.000 3.181 78 G HA2 0.086 4.047 3.960 0.002 0.000 0.219 78 G HA3 0.086 4.047 3.960 0.002 0.000 0.219 78 G C -0.096 174.632 174.900 -0.286 0.000 1.182 78 G CA -0.306 44.711 45.100 -0.138 0.000 0.791 78 G HN -0.045 nan 8.290 nan 0.000 0.537 79 F N 1.553 121.507 119.950 0.005 0.000 2.444 79 F HA 0.436 4.963 4.527 0.001 0.000 0.342 79 F C 0.808 176.614 175.800 0.009 0.000 1.121 79 F CA -1.070 56.933 58.000 0.004 0.000 0.997 79 F CB 1.949 40.950 39.000 0.002 0.000 1.130 79 F HN 0.014 nan 8.300 nan 0.000 0.454 80 S N 1.317 117.117 115.700 0.167 0.000 2.652 80 S HA 0.357 4.828 4.470 0.002 0.000 0.270 80 S C 0.919 175.588 174.600 0.115 0.000 1.243 80 S CA -0.863 57.402 58.200 0.109 0.000 0.999 80 S CB 1.560 64.797 63.200 0.062 0.000 0.973 80 S HN 0.396 nan 8.310 nan 0.000 0.544 81 V N 1.161 121.123 119.914 0.079 0.000 2.287 81 V HA -0.186 3.935 4.120 0.002 0.000 0.248 81 V C 2.855 178.983 176.094 0.057 0.000 1.053 81 V CA 2.578 64.915 62.300 0.062 0.000 1.027 81 V CB -1.322 30.529 31.823 0.045 0.000 0.646 81 V HN 1.050 nan 8.190 nan 0.000 0.447 82 E N 0.786 121.017 120.200 0.051 0.000 2.049 82 E HA -0.292 4.059 4.350 0.002 0.000 0.198 82 E C 2.222 178.855 176.600 0.055 0.000 1.007 82 E CA 1.929 58.355 56.400 0.044 0.000 0.809 82 E CB -0.363 29.357 29.700 0.034 0.000 0.749 82 E HN 0.370 nan 8.360 nan 0.000 0.450 83 R N 0.429 120.975 120.500 0.077 0.000 2.083 83 R HA 0.002 4.343 4.340 0.002 0.000 0.237 83 R C 0.741 177.114 176.300 0.121 0.000 1.137 83 R CA 1.146 57.309 56.100 0.105 0.000 0.951 83 R CB -0.936 29.448 30.300 0.139 0.000 0.851 83 R HN 0.286 nan 8.270 nan 0.000 0.434 87 L N 1.152 122.397 121.223 0.038 0.000 2.093 87 L HA 0.210 4.551 4.340 0.002 0.000 0.208 87 L C 2.559 179.433 176.870 0.007 0.000 1.085 87 L CA 1.249 56.107 54.840 0.030 0.000 0.755 87 L CB -0.598 41.485 42.059 0.041 0.000 0.904 87 L HN 0.232 nan 8.230 nan 0.000 0.435 88 L N -0.145 121.080 121.223 0.003 0.000 2.042 88 L HA -0.252 4.089 4.340 0.002 0.000 0.210 88 L C 2.365 179.236 176.870 0.002 0.000 1.076 88 L CA 1.197 56.036 54.840 -0.002 0.000 0.749 88 L CB -0.606 41.454 42.059 0.002 0.000 0.893 88 L HN 0.357 nan 8.230 nan 0.000 0.432 89 N N 0.094 118.799 118.700 0.008 0.000 2.166 89 N HA -0.159 4.582 4.740 0.002 0.000 0.186 89 N C 1.813 177.327 175.510 0.005 0.000 1.019 89 N CA 1.468 54.523 53.050 0.007 0.000 0.856 89 N CB -0.352 38.141 38.487 0.010 0.000 0.993 89 N HN 0.340 nan 8.380 nan 0.000 0.426 90 A N 0.545 123.369 122.820 0.007 0.000 1.972 90 A HA -0.005 4.316 4.320 0.002 0.000 0.219 90 A C 1.718 179.302 177.584 0.000 0.000 1.169 90 A CA 0.802 52.843 52.037 0.005 0.000 0.635 90 A CB -0.413 18.593 19.000 0.009 0.000 0.810 90 A HN 0.262 nan 8.150 nan 0.000 0.446 91 L N -0.590 120.631 121.223 -0.003 0.000 2.783 91 L HA 0.146 4.487 4.340 0.002 0.000 0.236 91 L C -0.410 176.456 176.870 -0.006 0.000 1.225 91 L CA -0.154 54.682 54.840 -0.008 0.000 1.026 91 L CB -0.339 41.711 42.059 -0.016 0.000 1.314 91 L HN 0.200 nan 8.230 nan 0.000 0.489 92 D N 0.236 120.635 120.400 -0.002 0.000 2.907 92 D HA -0.142 4.499 4.640 0.002 0.000 0.226 92 D C 0.035 176.335 176.300 0.001 0.000 1.141 92 D CA 0.910 54.910 54.000 -0.000 0.000 0.779 92 D CB -0.544 40.255 40.800 -0.001 0.000 1.095 92 D HN 0.311 nan 8.370 nan 0.000 0.430 93 Q N 0.757 120.557 119.800 0.001 0.000 2.348 93 Q HA 0.294 4.635 4.340 0.002 0.000 0.265 93 Q C -0.015 175.988 176.000 0.006 0.000 0.998 93 Q CA -0.493 55.312 55.803 0.004 0.000 0.831 93 Q CB 1.363 30.103 28.738 0.003 0.000 1.251 93 Q HN 0.079 nan 8.270 nan 0.000 0.456 94 D N 1.219 121.623 120.400 0.007 0.000 2.423 94 D HA 0.149 4.790 4.640 0.002 0.000 0.238 94 D C -0.385 175.922 176.300 0.010 0.000 1.142 94 D CA 0.253 54.258 54.000 0.008 0.000 0.884 94 D CB 1.132 41.937 40.800 0.007 0.000 1.199 94 D HN 0.084 nan 8.370 nan 0.000 0.438 95 V N 2.201 122.122 119.914 0.011 0.000 2.482 95 V HA 0.201 4.322 4.120 0.002 0.000 0.295 95 V C -0.077 176.024 176.094 0.011 0.000 1.026 95 V CA -0.686 61.622 62.300 0.013 0.000 0.856 95 V CB 1.801 33.632 31.823 0.014 0.000 1.001 95 V HN 0.433 nan 8.190 nan 0.000 0.424 96 E N 5.137 125.344 120.200 0.011 0.000 2.165 96 E HA 0.549 4.900 4.350 0.002 0.000 0.266 96 E C -1.236 175.370 176.600 0.010 0.000 0.889 96 E CA -0.674 55.731 56.400 0.010 0.000 0.756 96 E CB 1.494 31.199 29.700 0.008 0.000 1.131 96 E HN 0.675 nan 8.360 nan 0.000 0.411 97 I N 5.196 125.771 120.570 0.010 0.000 2.291 97 I HA 0.195 4.366 4.170 0.002 0.000 0.290 97 I C -0.566 175.556 176.117 0.008 0.000 1.050 97 I CA -0.784 60.521 61.300 0.010 0.000 1.245 97 I CB 1.207 39.213 38.000 0.010 0.000 1.405 97 I HN 0.243 nan 8.210 nan 0.000 0.478 98 V N 7.664 127.582 119.914 0.007 0.000 2.394 98 V HA 0.426 4.547 4.120 0.002 0.000 0.282 98 V C 0.131 176.228 176.094 0.005 0.000 1.031 98 V CA -0.470 61.833 62.300 0.006 0.000 0.881 98 V CB 1.571 33.397 31.823 0.005 0.000 0.982 98 V HN 0.467 nan 8.190 nan 0.000 0.451 99 I N 5.966 126.539 120.570 0.005 0.000 2.378 99 I HA 0.644 4.815 4.170 0.002 0.000 0.291 99 I C 0.064 176.183 176.117 0.003 0.000 0.992 99 I CA -0.354 60.948 61.300 0.004 0.000 1.154 99 I CB 1.280 39.283 38.000 0.005 0.000 1.315 99 I HN 0.566 nan 8.210 nan 0.000 0.448 100 R N 4.506 125.007 120.500 0.003 0.000 2.626 100 R HA 0.366 4.707 4.340 0.002 0.000 0.274 100 R C -0.946 175.355 176.300 0.002 0.000 1.031 100 R CA -1.140 54.962 56.100 0.002 0.000 0.898 100 R CB 2.260 32.561 30.300 0.002 0.000 1.222 100 R HN 0.445 nan 8.270 nan 0.000 0.455 101 K N 3.477 123.878 120.400 0.001 0.000 2.489 101 K HA -0.029 4.292 4.320 0.002 0.000 0.278 101 K C -0.160 176.440 176.600 0.001 0.000 1.000 101 K CA 0.172 56.460 56.287 0.001 0.000 1.012 101 K CB 0.604 33.105 32.500 0.001 0.000 0.903 101 K HN 0.604 nan 8.250 nan 0.000 0.485 102 K N 4.328 124.729 120.400 0.000 0.000 2.414 102 K HA 0.119 4.440 4.320 0.002 0.000 0.272 102 K C -2.420 174.180 176.600 -0.000 0.000 0.993 102 K CA -1.233 55.054 56.287 -0.000 0.000 0.964 102 K CB -0.033 32.467 32.500 -0.000 0.000 0.925 102 K HN 0.263 nan 8.250 nan 0.000 0.487 103 P HA -0.028 nan 4.420 nan 0.000 0.265 103 P C 0.075 177.374 177.300 -0.001 0.000 1.187 103 P CA -0.072 63.028 63.100 -0.001 0.000 0.766 103 P CB 0.552 32.251 31.700 -0.002 0.000 0.820 104 R N 1.403 121.902 120.500 -0.001 0.000 2.139 104 R HA -0.089 4.252 4.340 0.002 0.000 0.243 104 R C 0.687 176.986 176.300 -0.001 0.000 1.145 104 R CA 1.474 57.574 56.100 -0.001 0.000 0.976 104 R CB -0.258 30.042 30.300 -0.001 0.000 0.866 104 R HN 0.400 nan 8.270 nan 0.000 0.449 105 S N 0.284 115.983 115.700 -0.001 0.000 2.704 105 S HA 0.260 4.731 4.470 0.002 0.000 0.241 105 S C -0.320 174.279 174.600 -0.002 0.000 1.264 105 S CA -0.288 57.911 58.200 -0.002 0.000 1.236 105 S CB 0.122 63.321 63.200 -0.002 0.000 0.928 105 S HN 0.173 nan 8.310 nan 0.000 0.492 106 R N -0.208 120.291 120.500 -0.002 0.000 2.604 106 R HA 0.506 4.847 4.340 0.002 0.000 0.270 106 R C 0.016 176.315 176.300 -0.002 0.000 1.052 106 R CA -0.274 55.824 56.100 -0.002 0.000 0.902 106 R CB 1.355 31.654 30.300 -0.003 0.000 1.233 106 R HN 0.256 nan 8.270 nan 0.000 0.455 107 A N 1.425 124.243 122.820 -0.002 0.000 2.044 107 A HA 0.409 4.730 4.320 0.002 0.000 0.213 107 A C 0.285 177.868 177.584 -0.002 0.000 1.169 107 A CA 1.036 53.072 52.037 -0.002 0.000 0.724 107 A CB 0.364 19.363 19.000 -0.002 0.000 0.840 107 A HN 0.558 nan 8.150 nan 0.000 0.463 108 A N -0.560 122.259 122.820 -0.002 0.000 2.371 108 A HA 0.733 5.054 4.320 0.002 0.000 0.311 108 A C 0.084 177.667 177.584 -0.002 0.000 1.068 108 A CA -0.012 52.024 52.037 -0.002 0.000 0.744 108 A CB 0.836 19.835 19.000 -0.002 0.000 1.239 108 A HN 1.114 nan 8.150 nan 0.000 0.435 109 A N 2.073 124.892 122.820 -0.001 0.000 2.332 109 A HA 0.769 5.090 4.320 0.002 0.000 0.258 109 A C 0.493 178.076 177.584 -0.001 0.000 1.087 109 A CA -0.285 51.752 52.037 -0.000 0.000 0.802 109 A CB 0.327 19.328 19.000 0.001 0.000 1.042 109 A HN 1.227 nan 8.150 nan 0.000 0.489 110 R N 0.490 120.990 120.500 -0.001 0.000 2.739 110 R HA 0.661 5.002 4.340 0.002 0.000 0.271 110 R C -1.873 174.427 176.300 0.000 0.000 1.010 110 R CA -0.737 55.363 56.100 -0.001 0.000 0.897 110 R CB 0.966 31.264 30.300 -0.004 0.000 1.236 110 R HN 0.485 nan 8.270 nan 0.000 0.466 111 I N 2.075 122.646 120.570 0.001 0.000 2.353 111 I HA 0.274 4.445 4.170 0.002 0.000 0.293 111 I C 0.040 176.157 176.117 0.001 0.000 0.992 111 I CA -0.500 60.802 61.300 0.003 0.000 1.268 111 I CB 1.877 39.881 38.000 0.006 0.000 1.387 111 I HN 0.800 nan 8.210 nan 0.000 0.478 112 S N 5.056 120.756 115.700 0.001 0.000 2.599 112 S HA 0.798 5.269 4.470 0.002 0.000 0.294 112 S C -0.802 173.800 174.600 0.002 0.000 1.094 112 S CA -0.816 57.383 58.200 -0.002 0.000 0.931 112 S CB 2.242 65.439 63.200 -0.005 0.000 1.093 112 S HN 0.262 nan 8.310 nan 0.000 0.488 113 V N 1.668 121.583 119.914 0.001 0.000 2.444 113 V HA 0.662 4.783 4.120 0.002 0.000 0.294 113 V C -0.767 175.332 176.094 0.008 0.000 1.022 113 V CA -0.517 61.789 62.300 0.010 0.000 0.850 113 V CB 1.367 33.201 31.823 0.018 0.000 0.992 113 V HN 0.848 nan 8.190 nan 0.000 0.426 114 V N 3.174 123.096 119.914 0.013 0.000 2.876 114 V HA 0.837 4.958 4.120 0.002 0.000 0.312 114 V C 0.161 176.267 176.094 0.020 0.000 1.085 114 V CA -0.716 61.591 62.300 0.012 0.000 0.945 114 V CB 2.204 34.032 31.823 0.007 0.000 1.017 114 V HN 0.970 nan 8.190 nan 0.000 0.428 115 A N 2.680 125.513 122.820 0.023 0.000 2.290 115 A HA 0.975 5.296 4.320 0.002 0.000 0.310 115 A C 0.015 177.610 177.584 0.018 0.000 1.202 115 A CA 0.222 52.275 52.037 0.027 0.000 0.837 115 A CB 1.059 20.081 19.000 0.037 0.000 1.139 115 A HN 1.556 nan 8.150 nan 0.000 0.509 116 A N 0.000 122.830 122.820 0.016 0.000 2.254 116 A HA 0.000 4.321 4.320 0.002 0.000 0.244 116 A CA 0.000 52.044 52.037 0.012 0.000 0.836 116 A CB 0.000 19.006 19.000 0.010 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486