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 3eq5_1_I DATA FIRST_RESID 144 DATA SEQUENCE LTQTVLEGES ISCFQVGGEK RLCLPQVLNS VLREFTLQQI NTVCDELYIY DATA SEQUENCE CSRCTSDQLH ILKVLGILPF NAPSCGLITL TDAQRLCNAL LRPR 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 144 L HA 0.000 nan 4.340 nan 0.000 0.249 144 L C 0.000 176.807 176.870 -0.105 0.000 1.165 144 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 144 L CB 0.000 41.974 42.059 -0.141 0.000 0.961 145 T N -0.287 114.208 114.554 -0.098 0.000 2.860 145 T HA 0.572 4.921 4.350 -0.002 0.000 0.299 145 T C -0.066 174.579 174.700 -0.092 0.000 1.045 145 T CA -0.681 61.378 62.100 -0.069 0.000 1.071 145 T CB 1.025 69.868 68.868 -0.041 0.000 0.985 145 T HN 0.389 nan 8.240 nan 0.000 0.537 146 Q N 0.781 120.544 119.800 -0.062 0.000 2.333 146 Q HA 0.529 4.868 4.340 -0.002 0.000 0.267 146 Q C -0.539 175.434 176.000 -0.044 0.000 1.012 146 Q CA -0.419 55.348 55.803 -0.060 0.000 0.824 146 Q CB 2.071 30.781 28.738 -0.047 0.000 1.290 146 Q HN 0.851 nan 8.270 nan 0.000 0.449 147 T N 0.915 115.442 114.554 -0.046 0.000 2.861 147 T HA 0.506 4.855 4.350 -0.002 0.000 0.287 147 T C -0.760 173.924 174.700 -0.026 0.000 1.003 147 T CA -0.472 61.610 62.100 -0.031 0.000 0.977 147 T CB 1.113 69.964 68.868 -0.028 0.000 0.996 147 T HN 0.247 nan 8.240 nan 0.000 0.448 148 V N 5.970 125.873 119.914 -0.018 0.000 2.432 148 V HA 0.511 4.630 4.120 -0.002 0.000 0.271 148 V C -0.171 175.917 176.094 -0.010 0.000 1.046 148 V CA -0.613 61.679 62.300 -0.014 0.000 0.945 148 V CB 0.910 32.727 31.823 -0.010 0.000 0.992 148 V HN 0.711 nan 8.190 nan 0.000 0.471 149 L N 4.981 126.198 121.223 -0.009 0.000 2.376 149 L HA 0.605 4.944 4.340 -0.002 0.000 0.275 149 L C 0.265 177.135 176.870 0.000 0.000 0.987 149 L CA 0.114 54.951 54.840 -0.005 0.000 0.828 149 L CB 1.180 43.235 42.059 -0.006 0.000 1.249 149 L HN 0.712 nan 8.230 nan 0.000 0.409 150 E N 4.139 124.341 120.200 0.004 0.000 2.297 150 E HA -0.239 4.110 4.350 -0.002 0.000 0.228 150 E C 0.902 177.505 176.600 0.006 0.000 1.213 150 E CA 1.029 57.433 56.400 0.008 0.000 0.712 150 E CB -1.595 28.114 29.700 0.015 0.000 1.202 150 E HN 1.243 nan 8.360 nan 0.000 0.376 151 G N 0.261 109.063 108.800 0.002 0.000 2.225 151 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.267 151 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.267 151 G C -0.041 174.858 174.900 -0.002 0.000 1.024 151 G CA 0.981 46.081 45.100 0.000 0.000 0.784 151 G HN 0.339 nan 8.290 nan 0.000 0.507 152 E N -0.352 119.846 120.200 -0.003 0.000 2.278 152 E HA 0.596 4.944 4.350 -0.002 0.000 0.272 152 E C -0.265 176.328 176.600 -0.012 0.000 0.890 152 E CA -0.322 56.075 56.400 -0.006 0.000 0.770 152 E CB 1.441 31.139 29.700 -0.002 0.000 1.212 152 E HN 0.204 nan 8.360 nan 0.000 0.415 153 S N 3.806 119.497 115.700 -0.016 0.000 2.481 153 S HA 0.441 4.910 4.470 -0.002 0.000 0.276 153 S C -0.494 174.087 174.600 -0.031 0.000 1.247 153 S CA -0.347 57.839 58.200 -0.024 0.000 1.053 153 S CB -0.166 63.020 63.200 -0.024 0.000 0.925 153 S HN 0.390 nan 8.310 nan 0.000 0.491 154 I N 3.967 124.513 120.570 -0.040 0.000 2.474 154 I HA 0.346 4.515 4.170 -0.002 0.000 0.294 154 I C 0.274 176.342 176.117 -0.082 0.000 1.005 154 I CA 0.010 61.278 61.300 -0.052 0.000 1.113 154 I CB 2.079 40.054 38.000 -0.042 0.000 1.289 154 I HN 0.495 nan 8.210 nan 0.000 0.436 155 S N 4.365 119.998 115.700 -0.112 0.000 2.565 155 S HA 0.561 5.030 4.470 -0.002 0.000 0.276 155 S C -0.443 174.007 174.600 -0.250 0.000 1.326 155 S CA -0.504 57.584 58.200 -0.187 0.000 1.045 155 S CB 0.283 63.355 63.200 -0.213 0.000 0.918 155 S HN 0.768 nan 8.310 nan 0.000 0.505 156 C N 1.568 120.671 119.300 -0.329 0.000 3.086 156 C HA 0.799 5.258 4.460 -0.002 0.000 0.311 156 C C -0.816 173.923 174.990 -0.419 0.000 1.260 156 C CA -1.397 57.432 59.018 -0.315 0.000 1.426 156 C CB -0.306 27.360 27.740 -0.122 0.000 1.826 156 C HN 0.695 nan 8.230 nan 0.000 0.474 157 F N 0.258 120.206 119.950 -0.003 0.000 2.518 157 F HA 0.680 5.206 4.527 -0.001 0.000 0.338 157 F C 0.406 176.207 175.800 0.003 0.000 1.065 157 F CA -0.613 57.387 58.000 0.001 0.000 1.012 157 F CB 0.968 39.969 39.000 0.001 0.000 1.297 157 F HN 0.562 nan 8.300 nan 0.000 0.489 158 Q N 0.895 120.836 119.800 0.236 0.000 2.307 158 Q HA 0.618 4.957 4.340 -0.002 0.000 0.262 158 Q C -1.594 174.467 176.000 0.100 0.000 0.961 158 Q CA -0.407 55.471 55.803 0.125 0.000 0.882 158 Q CB 1.737 30.529 28.738 0.090 0.000 1.264 158 Q HN 0.424 nan 8.270 nan 0.000 0.446 159 V N 3.223 123.183 119.914 0.077 0.000 2.462 159 V HA 0.527 4.646 4.120 -0.002 0.000 0.288 159 V C 0.487 176.610 176.094 0.049 0.000 1.020 159 V CA -0.280 62.055 62.300 0.058 0.000 0.857 159 V CB 1.394 33.253 31.823 0.061 0.000 1.013 159 V HN 0.926 nan 8.190 nan 0.000 0.431 160 G N 3.263 112.087 108.800 0.039 0.000 2.273 160 G HA2 0.098 4.057 3.960 -0.002 0.000 0.280 160 G HA3 0.098 4.057 3.960 -0.002 0.000 0.280 160 G C 1.026 175.945 174.900 0.032 0.000 1.047 160 G CA 0.529 45.649 45.100 0.033 0.000 0.869 160 G HN 2.457 nan 8.290 nan 0.000 0.502 161 G N -1.415 107.405 108.800 0.033 0.000 2.225 161 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.264 161 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.264 161 G C -0.148 174.771 174.900 0.032 0.000 1.060 161 G CA 0.809 45.927 45.100 0.030 0.000 0.833 161 G HN 1.323 nan 8.290 nan 0.000 0.498 162 E N -0.309 119.914 120.200 0.039 0.000 2.278 162 E HA 0.305 4.654 4.350 -0.002 0.000 0.272 162 E C -0.286 176.340 176.600 0.043 0.000 0.890 162 E CA -0.997 55.426 56.400 0.039 0.000 0.770 162 E CB 1.722 31.449 29.700 0.045 0.000 1.212 162 E HN 0.265 nan 8.360 nan 0.000 0.415 163 K N 2.978 123.398 120.400 0.032 0.000 2.378 163 K HA 0.201 4.520 4.320 -0.002 0.000 0.288 163 K C -0.121 176.497 176.600 0.030 0.000 1.057 163 K CA 0.198 56.501 56.287 0.027 0.000 0.971 163 K CB 0.635 33.140 32.500 0.008 0.000 0.975 163 K HN 0.194 nan 8.250 nan 0.000 0.475 164 R N 3.365 123.894 120.500 0.048 0.000 2.310 164 R HA 0.271 4.610 4.340 -0.002 0.000 0.324 164 R C -0.822 175.497 176.300 0.032 0.000 0.955 164 R CA -1.008 55.122 56.100 0.050 0.000 0.830 164 R CB 0.800 31.150 30.300 0.084 0.000 1.154 164 R HN 0.243 nan 8.270 nan 0.000 0.458 165 L N 2.168 123.393 121.223 0.002 0.000 2.357 165 L HA 0.258 4.597 4.340 -0.002 0.000 0.273 165 L C 0.346 177.208 176.870 -0.014 0.000 1.080 165 L CA -0.414 54.410 54.840 -0.027 0.000 0.803 165 L CB 1.092 43.134 42.059 -0.028 0.000 1.174 165 L HN 0.649 nan 8.230 nan 0.000 0.443 166 C N 3.575 122.854 119.300 -0.036 0.000 2.662 166 C HA 0.052 4.511 4.460 -0.002 0.000 0.402 166 C C 1.919 176.902 174.990 -0.012 0.000 1.397 166 C CA -0.418 58.594 59.018 -0.010 0.000 1.575 166 C CB -1.339 26.383 27.740 -0.031 0.000 2.406 166 C HN 0.793 nan 8.230 nan 0.000 0.609 167 L N 8.718 129.936 121.223 -0.008 0.000 2.056 167 L HA 0.125 4.464 4.340 -0.002 0.000 0.207 167 L C -0.705 176.160 176.870 -0.008 0.000 1.078 167 L CA 2.061 56.892 54.840 -0.016 0.000 0.749 167 L CB -1.201 40.841 42.059 -0.029 0.000 0.901 167 L HN 0.486 nan 8.230 nan 0.000 0.433 168 P HA -0.192 nan 4.420 nan 0.000 0.218 168 P C 1.426 178.728 177.300 0.002 0.000 1.149 168 P CA 1.247 64.347 63.100 0.001 0.000 0.817 168 P CB -0.024 31.677 31.700 0.001 0.000 0.785 169 Q N -0.278 119.520 119.800 -0.004 0.000 2.123 169 Q HA -0.097 4.242 4.340 -0.002 0.000 0.199 169 Q C 1.822 177.820 176.000 -0.003 0.000 0.966 169 Q CA 1.162 56.961 55.803 -0.008 0.000 0.845 169 Q CB -0.323 28.402 28.738 -0.021 0.000 0.907 169 Q HN 0.024 nan 8.270 nan 0.000 0.439 170 V N 1.027 120.939 119.914 -0.003 0.000 2.343 170 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 170 V C 2.368 178.475 176.094 0.022 0.000 1.051 170 V CA 1.084 63.387 62.300 0.004 0.000 1.036 170 V CB -0.518 31.304 31.823 -0.003 0.000 0.654 170 V HN 0.441 nan 8.190 nan 0.000 0.451 171 L N 0.612 121.849 121.223 0.024 0.000 1.989 171 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 171 L C 2.088 178.985 176.870 0.044 0.000 1.071 171 L CA 2.412 57.279 54.840 0.044 0.000 0.749 171 L CB -1.536 40.544 42.059 0.035 0.000 0.890 171 L HN 0.494 nan 8.230 nan 0.000 0.431 172 N N -1.788 116.927 118.700 0.025 0.000 2.463 172 N HA -0.051 4.688 4.740 -0.002 0.000 0.181 172 N C 1.572 177.090 175.510 0.014 0.000 1.078 172 N CA 0.682 53.742 53.050 0.017 0.000 0.902 172 N CB 0.309 38.802 38.487 0.010 0.000 0.970 172 N HN 0.187 nan 8.380 nan 0.000 0.451 173 S N -0.913 114.797 115.700 0.016 0.000 2.591 173 S HA 0.140 4.609 4.470 -0.002 0.000 0.235 173 S C 1.756 176.368 174.600 0.020 0.000 1.074 173 S CA 0.002 58.208 58.200 0.011 0.000 0.925 173 S CB 0.409 63.611 63.200 0.004 0.000 0.818 173 S HN 0.006 nan 8.310 nan 0.000 0.535 174 V N 1.334 121.267 119.914 0.031 0.000 2.743 174 V HA 0.303 4.422 4.120 -0.002 0.000 0.237 174 V C 0.741 176.885 176.094 0.084 0.000 1.113 174 V CA 0.700 63.026 62.300 0.044 0.000 1.141 174 V CB -0.289 31.555 31.823 0.035 0.000 0.873 174 V HN 0.301 nan 8.190 nan 0.000 0.486 175 L N 1.398 122.690 121.223 0.115 0.000 2.990 175 L HA 0.314 4.653 4.340 -0.002 0.000 0.231 175 L C 1.782 178.787 176.870 0.225 0.000 1.341 175 L CA 0.130 55.118 54.840 0.246 0.000 1.208 175 L CB -0.313 41.876 42.059 0.218 0.000 1.571 175 L HN 0.215 nan 8.230 nan 0.000 0.453 176 R N 1.210 121.764 120.500 0.090 0.000 2.189 176 R HA -0.121 4.218 4.340 -0.002 0.000 0.218 176 R C 1.830 178.090 176.300 -0.067 0.000 1.074 176 R CA 1.111 57.221 56.100 0.016 0.000 0.991 176 R CB 0.279 30.576 30.300 -0.006 0.000 0.883 176 R HN 0.619 nan 8.270 nan 0.000 0.457 177 E N -0.675 119.393 120.200 -0.221 0.000 2.494 177 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 177 E C -0.714 175.497 176.600 -0.648 0.000 1.074 177 E CA 0.017 56.136 56.400 -0.468 0.000 0.867 177 E CB 0.188 29.517 29.700 -0.618 0.000 0.924 177 E HN 0.111 nan 8.360 nan 0.000 0.502 178 F N 1.088 121.035 119.950 -0.003 0.000 2.579 178 F HA 0.313 4.840 4.527 -0.000 0.000 0.324 178 F C 0.687 176.484 175.800 -0.005 0.000 1.058 178 F CA -1.112 56.886 58.000 -0.004 0.000 0.944 178 F CB 1.666 40.664 39.000 -0.003 0.000 1.245 178 F HN -0.181 nan 8.300 nan 0.000 0.477 179 T N -0.817 113.855 114.554 0.196 0.000 2.874 179 T HA 0.276 4.625 4.350 -0.002 0.000 0.281 179 T C 0.810 175.564 174.700 0.089 0.000 0.994 179 T CA -0.636 61.526 62.100 0.104 0.000 1.015 179 T CB 1.079 69.988 68.868 0.068 0.000 1.028 179 T HN 0.582 nan 8.240 nan 0.000 0.523 180 L N 0.670 121.922 121.223 0.049 0.000 2.046 180 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 180 L C 2.719 179.598 176.870 0.014 0.000 1.077 180 L CA 1.944 56.800 54.840 0.026 0.000 0.747 180 L CB -1.318 40.748 42.059 0.011 0.000 0.896 180 L HN 0.899 nan 8.230 nan 0.000 0.432 181 Q N -0.477 119.334 119.800 0.017 0.000 2.124 181 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 181 Q C 2.203 178.208 176.000 0.009 0.000 0.977 181 Q CA 1.841 57.650 55.803 0.010 0.000 0.850 181 Q CB -0.239 28.507 28.738 0.012 0.000 0.901 181 Q HN 0.669 nan 8.270 nan 0.000 0.429 182 Q N -0.753 119.063 119.800 0.026 0.000 2.050 182 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 182 Q C 1.896 177.871 176.000 -0.041 0.000 0.980 182 Q CA 1.425 57.238 55.803 0.016 0.000 0.840 182 Q CB -0.110 28.680 28.738 0.085 0.000 0.898 182 Q HN 0.360 nan 8.270 nan 0.000 0.424 183 I N 1.386 121.931 120.570 -0.041 0.000 2.226 183 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 183 I C 1.740 177.820 176.117 -0.061 0.000 1.100 183 I CA 1.240 62.493 61.300 -0.079 0.000 1.374 183 I CB -0.485 37.486 38.000 -0.048 0.000 1.057 183 I HN 0.194 nan 8.210 nan 0.000 0.413 184 N N -0.261 118.416 118.700 -0.038 0.000 2.166 184 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 184 N C 1.821 177.312 175.510 -0.032 0.000 1.019 184 N CA 1.770 54.799 53.050 -0.036 0.000 0.856 184 N CB -0.583 37.888 38.487 -0.026 0.000 0.993 184 N HN 0.365 nan 8.380 nan 0.000 0.426 185 T N 0.938 115.475 114.554 -0.028 0.000 2.737 185 T HA -0.015 4.334 4.350 -0.002 0.000 0.265 185 T C 2.214 176.897 174.700 -0.029 0.000 1.038 185 T CA 0.728 62.816 62.100 -0.021 0.000 1.144 185 T CB -0.291 68.569 68.868 -0.014 0.000 0.866 185 T HN -0.034 nan 8.240 nan 0.000 0.434 186 V N 1.022 120.903 119.914 -0.054 0.000 2.407 186 V HA -0.203 3.916 4.120 -0.002 0.000 0.248 186 V C 2.835 178.903 176.094 -0.044 0.000 1.055 186 V CA 1.221 63.482 62.300 -0.065 0.000 1.049 186 V CB -0.892 30.855 31.823 -0.126 0.000 0.662 186 V HN 0.599 nan 8.190 nan 0.000 0.455 187 C N 0.072 119.344 119.300 -0.047 0.000 2.413 187 C HA -0.177 4.282 4.460 -0.002 0.000 0.277 187 C C 2.673 177.654 174.990 -0.015 0.000 1.265 187 C CA 1.414 60.412 59.018 -0.034 0.000 1.752 187 C CB -0.934 26.778 27.740 -0.047 0.000 1.998 187 C HN 0.671 nan 8.230 nan 0.000 0.489 188 D N 0.551 120.943 120.400 -0.012 0.000 2.097 188 D HA -0.124 4.515 4.640 -0.002 0.000 0.195 188 D C 2.073 178.398 176.300 0.042 0.000 0.989 188 D CA 1.353 55.357 54.000 0.007 0.000 0.827 188 D CB -0.279 40.524 40.800 0.005 0.000 0.966 188 D HN 0.563 nan 8.370 nan 0.000 0.456 189 E N -0.454 119.764 120.200 0.028 0.000 2.110 189 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 189 E C 1.905 178.541 176.600 0.061 0.000 0.988 189 E CA 0.556 56.979 56.400 0.038 0.000 0.804 189 E CB -0.040 29.667 29.700 0.011 0.000 0.745 189 E HN 0.350 nan 8.360 nan 0.000 0.458 190 L N -0.174 121.082 121.223 0.054 0.000 2.612 190 L HA 0.072 4.411 4.340 -0.002 0.000 0.230 190 L C 0.075 177.042 176.870 0.162 0.000 1.140 190 L CA -0.176 54.709 54.840 0.074 0.000 0.896 190 L CB -0.198 41.881 42.059 0.033 0.000 1.065 190 L HN 0.214 nan 8.230 nan 0.000 0.447 191 Y N 0.636 120.942 120.300 0.010 0.000 3.305 191 Y HA -0.272 4.276 4.550 -0.002 0.000 0.212 191 Y C 0.046 175.972 175.900 0.043 0.000 1.248 191 Y CA -0.210 57.904 58.100 0.024 0.000 1.359 191 Y CB -1.324 37.145 38.460 0.017 0.000 1.407 191 Y HN 0.141 nan 8.280 nan 0.000 0.572 192 I N 1.922 122.483 120.570 -0.016 0.000 2.331 192 I HA 0.121 4.290 4.170 -0.002 0.000 0.292 192 I C -0.117 175.980 176.117 -0.034 0.000 0.998 192 I CA -0.685 60.607 61.300 -0.014 0.000 1.267 192 I CB 0.850 38.847 38.000 -0.005 0.000 1.386 192 I HN 0.274 nan 8.210 nan 0.000 0.476 193 Y N 6.975 127.190 120.300 -0.141 0.000 2.385 193 Y HA 0.412 4.961 4.550 -0.002 0.000 0.341 193 Y C -0.463 175.395 175.900 -0.069 0.000 0.965 193 Y CA -0.676 57.347 58.100 -0.129 0.000 1.180 193 Y CB 0.782 39.152 38.460 -0.150 0.000 1.139 193 Y HN 0.526 nan 8.280 nan 0.000 0.502 194 C N 5.864 124.818 119.300 -0.576 0.000 2.265 194 C HA 0.457 4.916 4.460 -0.002 0.000 0.332 194 C C 0.249 174.742 174.990 -0.828 0.000 1.248 194 C CA -0.743 57.956 59.018 -0.532 0.000 1.727 194 C CB -0.900 26.683 27.740 -0.263 0.000 2.348 194 C HN 0.915 nan 8.230 nan 0.000 0.519 195 S N 3.323 118.608 115.700 -0.691 0.000 2.584 195 S HA 0.535 5.004 4.470 -0.002 0.000 0.273 195 S C -0.288 174.190 174.600 -0.204 0.000 1.311 195 S CA -0.582 57.346 58.200 -0.453 0.000 1.034 195 S CB 0.707 63.822 63.200 -0.141 0.000 0.939 195 S HN 0.685 nan 8.310 nan 0.000 0.513 196 R N 0.838 121.267 120.500 -0.119 0.000 2.490 196 R HA 0.329 4.668 4.340 -0.002 0.000 0.280 196 R C 0.233 176.503 176.300 -0.049 0.000 1.077 196 R CA -0.414 55.645 56.100 -0.069 0.000 1.065 196 R CB 0.007 30.281 30.300 -0.043 0.000 1.003 196 R HN 0.947 nan 8.270 nan 0.000 0.470 197 C N 2.053 121.330 119.300 -0.038 0.000 2.601 197 C HA 0.516 4.975 4.460 -0.002 0.000 0.409 197 C C 0.885 175.832 174.990 -0.071 0.000 1.293 197 C CA -0.654 58.333 59.018 -0.052 0.000 2.101 197 C CB -0.079 27.657 27.740 -0.007 0.000 2.639 197 C HN 0.891 nan 8.230 nan 0.000 0.592 198 T N 0.932 115.415 114.554 -0.118 0.000 2.860 198 T HA 0.178 4.527 4.350 -0.002 0.000 0.299 198 T C 1.173 175.827 174.700 -0.077 0.000 1.045 198 T CA 0.398 62.441 62.100 -0.095 0.000 1.071 198 T CB 1.003 69.802 68.868 -0.115 0.000 0.985 198 T HN 1.031 nan 8.240 nan 0.000 0.537 199 S N 0.524 116.195 115.700 -0.048 0.000 2.387 199 S HA -0.181 4.288 4.470 -0.002 0.000 0.230 199 S C 1.537 176.130 174.600 -0.012 0.000 1.035 199 S CA 1.799 59.984 58.200 -0.025 0.000 1.014 199 S CB -0.862 62.322 63.200 -0.027 0.000 0.836 199 S HN 0.776 nan 8.310 nan 0.000 0.466 200 D N 0.705 121.082 120.400 -0.039 0.000 2.117 200 D HA -0.056 4.583 4.640 -0.002 0.000 0.198 200 D C 2.257 178.531 176.300 -0.042 0.000 0.982 200 D CA 1.026 55.014 54.000 -0.019 0.000 0.828 200 D CB -0.500 40.270 40.800 -0.050 0.000 0.967 200 D HN 0.566 nan 8.370 nan 0.000 0.464 201 Q N -0.066 119.616 119.800 -0.197 0.000 2.124 201 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 201 Q C 2.173 178.153 176.000 -0.033 0.000 0.977 201 Q CA 0.601 56.168 55.803 -0.392 0.000 0.850 201 Q CB -0.067 28.205 28.738 -0.776 0.000 0.901 201 Q HN 0.156 nan 8.270 nan 0.000 0.429 202 L N -0.206 121.024 121.223 0.011 0.000 2.093 202 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 202 L C 2.252 179.196 176.870 0.123 0.000 1.085 202 L CA 1.931 56.817 54.840 0.077 0.000 0.755 202 L CB -0.440 41.649 42.059 0.050 0.000 0.904 202 L HN 0.241 nan 8.230 nan 0.000 0.435 203 H N -0.767 118.323 119.070 0.034 0.000 2.353 203 H HA -0.142 4.413 4.556 -0.002 0.000 0.300 203 H C 2.108 177.480 175.328 0.073 0.000 1.090 203 H CA 2.151 58.227 56.048 0.047 0.000 1.327 203 H CB -0.001 29.777 29.762 0.028 0.000 1.383 203 H HN 0.230 nan 8.280 nan 0.000 0.508 204 I N 0.430 121.008 120.570 0.012 0.000 2.163 204 I HA -0.264 3.905 4.170 -0.002 0.000 0.243 204 I C 2.522 178.650 176.117 0.019 0.000 1.085 204 I CA 1.156 62.462 61.300 0.009 0.000 1.347 204 I CB -1.219 36.908 38.000 0.211 0.000 1.044 204 I HN 0.347 nan 8.210 nan 0.000 0.408 205 L N 0.213 121.502 121.223 0.110 0.000 2.083 205 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 205 L C 2.583 179.466 176.870 0.021 0.000 1.083 205 L CA 1.387 56.270 54.840 0.072 0.000 0.752 205 L CB -0.558 41.572 42.059 0.118 0.000 0.899 205 L HN 0.231 nan 8.230 nan 0.000 0.433 206 K N -0.403 120.002 120.400 0.010 0.000 2.057 206 K HA -0.114 4.204 4.320 -0.002 0.000 0.206 206 K C 2.039 178.623 176.600 -0.027 0.000 1.050 206 K CA 1.143 57.441 56.287 0.018 0.000 0.935 206 K CB -0.178 32.360 32.500 0.065 0.000 0.715 206 K HN 0.092 nan 8.250 nan 0.000 0.439 207 V N 1.665 121.498 119.914 -0.135 0.000 2.427 207 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 207 V C 1.991 178.046 176.094 -0.065 0.000 1.051 207 V CA 1.473 63.691 62.300 -0.138 0.000 1.048 207 V CB -0.334 31.334 31.823 -0.259 0.000 0.666 207 V HN 0.275 nan 8.190 nan 0.000 0.456 208 L N 0.159 121.351 121.223 -0.050 0.000 2.599 208 L HA 0.249 4.588 4.340 -0.002 0.000 0.230 208 L C 1.839 178.700 176.870 -0.017 0.000 1.141 208 L CA 0.898 55.720 54.840 -0.030 0.000 0.877 208 L CB -0.343 41.697 42.059 -0.030 0.000 1.009 208 L HN 0.552 nan 8.230 nan 0.000 0.447 209 G N -0.342 108.455 108.800 -0.006 0.000 2.179 209 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 209 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 209 G C 0.908 175.814 174.900 0.011 0.000 0.977 209 G CA 0.323 45.429 45.100 0.010 0.000 0.641 209 G HN 0.175 nan 8.290 nan 0.000 0.533 210 I N 0.174 120.745 120.570 0.002 0.000 2.226 210 I HA 0.098 4.267 4.170 -0.002 0.000 0.245 210 I C 1.731 177.854 176.117 0.010 0.000 1.100 210 I CA 1.298 62.596 61.300 -0.002 0.000 1.374 210 I CB -0.863 37.127 38.000 -0.017 0.000 1.057 210 I HN 0.244 nan 8.210 nan 0.000 0.413 211 L N 1.590 122.826 121.223 0.022 0.000 2.330 211 L HA 0.378 4.717 4.340 -0.002 0.000 0.271 211 L C -2.217 174.680 176.870 0.044 0.000 1.013 211 L CA -1.810 53.045 54.840 0.026 0.000 0.816 211 L CB 1.641 43.716 42.059 0.027 0.000 1.287 211 L HN -0.109 nan 8.230 nan 0.000 0.435 212 P HA 0.014 nan 4.420 nan 0.000 0.274 212 P C 0.493 177.849 177.300 0.092 0.000 1.246 212 P CA -0.358 62.797 63.100 0.092 0.000 0.795 212 P CB 0.403 32.134 31.700 0.051 0.000 1.006 213 F N 1.800 121.759 119.950 0.015 0.000 2.408 213 F HA -0.180 4.346 4.527 -0.002 0.000 0.300 213 F C 1.331 177.145 175.800 0.024 0.000 1.090 213 F CA 1.457 59.471 58.000 0.024 0.000 1.427 213 F CB -1.883 37.132 39.000 0.024 0.000 1.070 213 F HN 0.228 nan 8.300 nan 0.000 0.549 214 N N 1.693 119.848 118.700 -0.908 0.000 2.409 214 N HA 0.040 4.779 4.740 -0.002 0.000 0.179 214 N C 0.893 176.200 175.510 -0.337 0.000 1.032 214 N CA 0.582 53.132 53.050 -0.834 0.000 0.898 214 N CB -0.766 37.282 38.487 -0.732 0.000 0.971 214 N HN 0.376 nan 8.380 nan 0.000 0.441 215 A N 1.722 124.424 122.820 -0.196 0.000 2.600 215 A HA 0.008 4.327 4.320 -0.002 0.000 0.244 215 A C -0.805 176.732 177.584 -0.079 0.000 1.016 215 A CA -0.525 51.454 52.037 -0.097 0.000 0.778 215 A CB -0.026 18.950 19.000 -0.041 0.000 0.920 215 A HN 0.393 nan 8.150 nan 0.000 0.513 216 P HA 0.012 nan 4.420 nan 0.000 0.217 216 P C 0.659 177.941 177.300 -0.030 0.000 1.154 216 P CA 1.402 64.472 63.100 -0.049 0.000 0.841 216 P CB 0.355 32.029 31.700 -0.044 0.000 0.788 217 S N -2.706 112.980 115.700 -0.024 0.000 2.806 217 S HA 0.500 4.969 4.470 -0.002 0.000 0.294 217 S C -2.236 172.358 174.600 -0.010 0.000 1.239 217 S CA -0.150 58.041 58.200 -0.014 0.000 1.052 217 S CB 0.896 64.084 63.200 -0.019 0.000 1.332 217 S HN 0.290 nan 8.310 nan 0.000 0.516 218 C N 1.459 120.754 119.300 -0.008 0.000 3.094 218 C HA 0.733 5.192 4.460 -0.002 0.000 0.414 218 C C 0.209 175.190 174.990 -0.014 0.000 0.993 218 C CA 0.399 59.416 59.018 -0.001 0.000 1.217 218 C CB 0.175 27.933 27.740 0.030 0.000 1.603 218 C HN 1.265 nan 8.230 nan 0.000 0.564 219 G N 4.299 113.081 108.800 -0.030 0.000 2.444 219 G HA2 0.608 4.567 3.960 -0.002 0.000 0.268 219 G HA3 0.608 4.567 3.960 -0.002 0.000 0.268 219 G C -1.059 173.817 174.900 -0.041 0.000 1.203 219 G CA -0.444 44.619 45.100 -0.062 0.000 0.835 219 G HN 0.931 nan 8.290 nan 0.000 0.543 220 L N 2.046 123.229 121.223 -0.065 0.000 2.349 220 L HA 0.501 4.840 4.340 -0.002 0.000 0.278 220 L C -0.345 176.487 176.870 -0.063 0.000 0.996 220 L CA -0.610 54.217 54.840 -0.023 0.000 0.825 220 L CB 1.937 44.016 42.059 0.033 0.000 1.243 220 L HN 0.424 nan 8.230 nan 0.000 0.412 221 I N 2.443 122.989 120.570 -0.039 0.000 2.441 221 I HA 0.400 4.569 4.170 -0.002 0.000 0.295 221 I C 0.616 176.725 176.117 -0.012 0.000 0.994 221 I CA -0.199 61.075 61.300 -0.042 0.000 1.144 221 I CB 2.157 40.132 38.000 -0.043 0.000 1.314 221 I HN 0.724 nan 8.210 nan 0.000 0.445 222 T N 3.968 118.522 114.554 -0.000 0.000 2.860 222 T HA 0.063 4.412 4.350 -0.002 0.000 0.299 222 T C 0.999 175.704 174.700 0.008 0.000 1.045 222 T CA -0.511 61.598 62.100 0.015 0.000 1.071 222 T CB 1.189 70.076 68.868 0.031 0.000 0.985 222 T HN 0.613 nan 8.240 nan 0.000 0.537 223 L N 1.694 122.923 121.223 0.009 0.000 1.994 223 L HA -0.005 4.334 4.340 -0.002 0.000 0.208 223 L C 2.856 179.730 176.870 0.007 0.000 1.071 223 L CA 2.652 57.494 54.840 0.004 0.000 0.745 223 L CB -1.610 40.452 42.059 0.004 0.000 0.892 223 L HN 1.057 nan 8.230 nan 0.000 0.431 224 T N -1.196 113.366 114.554 0.013 0.000 2.684 224 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 224 T C 1.635 176.344 174.700 0.015 0.000 1.036 224 T CA 1.900 64.009 62.100 0.015 0.000 1.148 224 T CB -0.354 68.527 68.868 0.022 0.000 0.863 224 T HN 0.476 nan 8.240 nan 0.000 0.436 225 D N 0.724 121.135 120.400 0.018 0.000 2.144 225 D HA 0.025 4.664 4.640 -0.002 0.000 0.199 225 D C 2.348 178.648 176.300 -0.001 0.000 0.984 225 D CA 1.252 55.261 54.000 0.014 0.000 0.834 225 D CB -0.602 40.207 40.800 0.016 0.000 0.955 225 D HN 0.543 nan 8.370 nan 0.000 0.465 226 A N 0.736 123.553 122.820 -0.004 0.000 1.902 226 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 226 A C 2.122 179.701 177.584 -0.009 0.000 1.181 226 A CA 1.445 53.475 52.037 -0.011 0.000 0.623 226 A CB -0.608 18.386 19.000 -0.010 0.000 0.818 226 A HN 0.219 nan 8.150 nan 0.000 0.443 227 Q N -0.760 119.038 119.800 -0.003 0.000 2.124 227 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 227 Q C 2.354 178.352 176.000 -0.003 0.000 0.977 227 Q CA 1.472 57.274 55.803 -0.001 0.000 0.850 227 Q CB -0.147 28.593 28.738 0.003 0.000 0.901 227 Q HN 0.619 nan 8.270 nan 0.000 0.429 228 R N 0.048 120.547 120.500 -0.002 0.000 2.075 228 R HA -0.115 4.224 4.340 -0.002 0.000 0.232 228 R C 2.285 178.575 176.300 -0.017 0.000 1.126 228 R CA 0.881 56.979 56.100 -0.003 0.000 0.963 228 R CB -0.418 29.887 30.300 0.008 0.000 0.858 228 R HN 0.162 nan 8.270 nan 0.000 0.435 229 L N 0.960 122.168 121.223 -0.026 0.000 1.990 229 L HA -0.244 4.095 4.340 -0.002 0.000 0.213 229 L C 2.111 178.941 176.870 -0.066 0.000 1.072 229 L CA 1.739 56.547 54.840 -0.054 0.000 0.755 229 L CB -0.717 41.308 42.059 -0.057 0.000 0.889 229 L HN 0.211 nan 8.230 nan 0.000 0.432 230 C N -0.053 119.224 119.300 -0.038 0.000 2.432 230 C HA -0.130 4.329 4.460 -0.002 0.000 0.277 230 C C 2.573 177.555 174.990 -0.013 0.000 1.249 230 C CA 0.958 59.963 59.018 -0.021 0.000 1.725 230 C CB -1.444 26.296 27.740 0.001 0.000 2.028 230 C HN 0.640 nan 8.230 nan 0.000 0.477 231 N N 1.349 120.043 118.700 -0.010 0.000 2.149 231 N HA -0.100 4.639 4.740 -0.002 0.000 0.188 231 N C 1.793 177.296 175.510 -0.011 0.000 1.019 231 N CA 1.764 54.812 53.050 -0.003 0.000 0.857 231 N CB -0.526 37.960 38.487 -0.001 0.000 0.997 231 N HN 0.570 nan 8.380 nan 0.000 0.426 232 A N 0.322 123.125 122.820 -0.029 0.000 2.066 232 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 232 A C 2.259 179.806 177.584 -0.061 0.000 1.157 232 A CA 0.707 52.720 52.037 -0.039 0.000 0.670 232 A CB -0.228 18.743 19.000 -0.047 0.000 0.804 232 A HN 0.190 nan 8.150 nan 0.000 0.453 233 L N -1.526 119.641 121.223 -0.093 0.000 2.316 233 L HA 0.162 4.501 4.340 -0.002 0.000 0.207 233 L C 2.028 178.928 176.870 0.051 0.000 1.070 233 L CA 0.373 55.132 54.840 -0.135 0.000 0.820 233 L CB -0.107 41.684 42.059 -0.447 0.000 0.992 233 L HN 0.279 nan 8.230 nan 0.000 0.466 234 L N -0.683 120.575 121.223 0.058 0.000 2.477 234 L HA 0.098 4.437 4.340 -0.002 0.000 0.220 234 L C 0.645 177.551 176.870 0.060 0.000 1.106 234 L CA 0.400 55.298 54.840 0.096 0.000 0.851 234 L CB 0.134 42.243 42.059 0.084 0.000 0.994 234 L HN 0.148 nan 8.230 nan 0.000 0.462 235 R N 0.487 121.008 120.500 0.036 0.000 2.638 235 R HA 0.246 4.585 4.340 -0.002 0.000 0.269 235 R C -2.504 173.808 176.300 0.019 0.000 1.393 235 R CA -1.202 54.914 56.100 0.026 0.000 1.531 235 R CB 0.454 30.765 30.300 0.019 0.000 1.327 235 R HN -0.038 nan 8.270 nan 0.000 0.709 236 P HA 0.043 nan 4.420 nan 0.000 0.268 236 P C -0.233 177.075 177.300 0.014 0.000 1.205 236 P CA 0.020 63.130 63.100 0.015 0.000 0.771 236 P CB 0.941 32.654 31.700 0.021 0.000 0.858 237 R N 0.000 120.506 120.500 0.009 0.000 2.786 237 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 237 R CA 0.000 56.105 56.100 0.008 0.000 0.921 237 R CB 0.000 30.303 30.300 0.006 0.000 0.687 237 R HN 0.000 nan 8.270 nan 0.000 0.535