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_L 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 0.000 176.790 176.870 -0.133 0.000 1.165 144 L CA 0.000 54.755 54.840 -0.142 0.000 0.813 144 L CB 0.000 41.961 42.059 -0.164 0.000 0.961 145 T N 0.960 115.424 114.554 -0.152 0.000 2.804 145 T HA 0.833 5.183 4.350 -0.001 0.000 0.272 145 T C -0.511 174.108 174.700 -0.135 0.000 0.986 145 T CA -0.719 61.318 62.100 -0.106 0.000 0.999 145 T CB 1.893 70.725 68.868 -0.060 0.000 1.307 145 T HN 0.645 nan 8.240 nan 0.000 0.586 146 Q N -0.250 119.496 119.800 -0.091 0.000 2.331 146 Q HA 0.577 4.916 4.340 -0.001 0.000 0.272 146 Q C -1.239 174.727 176.000 -0.057 0.000 1.062 146 Q CA -0.798 54.954 55.803 -0.085 0.000 0.806 146 Q CB 2.492 31.186 28.738 -0.073 0.000 1.312 146 Q HN 0.778 nan 8.270 nan 0.000 0.431 147 T N 0.408 114.931 114.554 -0.052 0.000 2.924 147 T HA 0.513 4.862 4.350 -0.001 0.000 0.291 147 T C -0.807 173.877 174.700 -0.027 0.000 1.045 147 T CA -0.469 61.611 62.100 -0.033 0.000 1.015 147 T CB 1.429 70.281 68.868 -0.027 0.000 1.103 147 T HN 0.293 nan 8.240 nan 0.000 0.496 148 V N 4.616 124.519 119.914 -0.018 0.000 2.461 148 V HA 0.515 4.634 4.120 -0.001 0.000 0.275 148 V C -0.293 175.795 176.094 -0.010 0.000 1.047 148 V CA -0.543 61.749 62.300 -0.014 0.000 0.955 148 V CB 0.965 32.782 31.823 -0.010 0.000 0.988 148 V HN 0.676 nan 8.190 nan 0.000 0.471 149 L N 5.192 126.410 121.223 -0.008 0.000 2.372 149 L HA 0.597 4.937 4.340 -0.001 0.000 0.273 149 L C 0.118 176.989 176.870 0.002 0.000 0.989 149 L CA 0.100 54.938 54.840 -0.003 0.000 0.841 149 L CB 1.054 43.111 42.059 -0.004 0.000 1.225 149 L HN 0.710 nan 8.230 nan 0.000 0.414 150 E N 3.743 123.946 120.200 0.004 0.000 2.320 150 E HA -0.219 4.130 4.350 -0.001 0.000 0.234 150 E C 0.816 177.420 176.600 0.006 0.000 1.183 150 E CA 1.020 57.425 56.400 0.008 0.000 0.713 150 E CB -1.737 27.973 29.700 0.015 0.000 1.226 150 E HN 1.230 nan 8.360 nan 0.000 0.382 151 G N 0.325 109.126 108.800 0.002 0.000 2.295 151 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.287 151 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.287 151 G C -0.143 174.756 174.900 -0.001 0.000 1.055 151 G CA 0.976 46.076 45.100 0.000 0.000 0.922 151 G HN 0.310 nan 8.290 nan 0.000 0.503 152 E N -0.651 119.547 120.200 -0.003 0.000 2.304 152 E HA 0.575 4.924 4.350 -0.001 0.000 0.277 152 E C -0.394 176.199 176.600 -0.012 0.000 0.898 152 E CA -0.378 56.019 56.400 -0.006 0.000 0.764 152 E CB 1.455 31.154 29.700 -0.001 0.000 1.216 152 E HN 0.192 nan 8.360 nan 0.000 0.419 153 S N 4.674 120.364 115.700 -0.016 0.000 2.416 153 S HA 0.416 4.886 4.470 -0.001 0.000 0.302 153 S C -0.221 174.360 174.600 -0.032 0.000 1.120 153 S CA -0.375 57.810 58.200 -0.025 0.000 1.067 153 S CB -0.439 62.746 63.200 -0.026 0.000 1.057 153 S HN 0.417 nan 8.310 nan 0.000 0.518 154 I N 3.712 124.260 120.570 -0.038 0.000 2.392 154 I HA 0.246 4.415 4.170 -0.001 0.000 0.295 154 I C 0.501 176.571 176.117 -0.078 0.000 0.985 154 I CA -0.598 60.674 61.300 -0.047 0.000 1.221 154 I CB 1.918 39.898 38.000 -0.034 0.000 1.366 154 I HN 0.418 nan 8.210 nan 0.000 0.467 155 S N 4.109 119.747 115.700 -0.105 0.000 2.531 155 S HA 0.207 4.677 4.470 -0.001 0.000 0.279 155 S C -0.326 174.123 174.600 -0.252 0.000 1.305 155 S CA -0.553 57.534 58.200 -0.188 0.000 1.058 155 S CB 0.327 63.402 63.200 -0.209 0.000 0.899 155 S HN 0.546 nan 8.310 nan 0.000 0.493 156 C N 2.920 122.027 119.300 -0.322 0.000 2.486 156 C HA 0.716 5.176 4.460 -0.001 0.000 0.348 156 C C -0.442 174.242 174.990 -0.509 0.000 1.203 156 C CA -0.781 58.072 59.018 -0.276 0.000 1.911 156 C CB 0.319 27.980 27.740 -0.131 0.000 2.340 156 C HN 0.841 nan 8.230 nan 0.000 0.511 157 F N 0.885 120.833 119.950 -0.003 0.000 2.579 157 F HA 0.335 4.862 4.527 -0.000 0.000 0.325 157 F C 0.030 175.831 175.800 0.002 0.000 1.162 157 F CA -0.475 57.525 58.000 -0.000 0.000 0.946 157 F CB 1.313 40.312 39.000 -0.001 0.000 1.211 157 F HN 0.478 nan 8.300 nan 0.000 0.447 158 Q N 3.294 123.205 119.800 0.185 0.000 2.300 158 Q HA 0.431 4.770 4.340 -0.001 0.000 0.262 158 Q C -1.408 174.655 176.000 0.105 0.000 1.109 158 Q CA 0.182 56.050 55.803 0.110 0.000 0.905 158 Q CB 0.585 29.367 28.738 0.075 0.000 1.280 158 Q HN 0.473 nan 8.270 nan 0.000 0.426 159 V N 3.706 123.671 119.914 0.085 0.000 2.488 159 V HA 0.526 4.646 4.120 -0.001 0.000 0.293 159 V C 0.569 176.692 176.094 0.048 0.000 1.027 159 V CA -0.279 62.057 62.300 0.060 0.000 0.862 159 V CB 1.477 33.333 31.823 0.055 0.000 1.008 159 V HN 0.872 nan 8.190 nan 0.000 0.428 160 G N 3.454 112.276 108.800 0.038 0.000 2.246 160 G HA2 0.088 4.048 3.960 -0.001 0.000 0.273 160 G HA3 0.088 4.048 3.960 -0.001 0.000 0.273 160 G C 1.260 176.180 174.900 0.033 0.000 1.055 160 G CA 1.075 46.195 45.100 0.032 0.000 0.851 160 G HN 2.262 nan 8.290 nan 0.000 0.500 161 G N -1.096 107.724 108.800 0.033 0.000 2.640 161 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.226 161 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.226 161 G C 0.323 175.242 174.900 0.031 0.000 1.222 161 G CA 0.841 45.958 45.100 0.029 0.000 0.729 161 G HN 1.179 nan 8.290 nan 0.000 0.516 162 E N 1.788 122.009 120.200 0.036 0.000 2.338 162 E HA 0.465 4.814 4.350 -0.001 0.000 0.272 162 E C 0.152 176.778 176.600 0.043 0.000 1.029 162 E CA -0.287 56.135 56.400 0.036 0.000 0.872 162 E CB 0.857 30.581 29.700 0.039 0.000 1.015 162 E HN 0.326 nan 8.360 nan 0.000 0.417 163 K N 3.003 123.424 120.400 0.035 0.000 2.350 163 K HA 0.198 4.518 4.320 -0.001 0.000 0.279 163 K C -0.105 176.521 176.600 0.042 0.000 1.027 163 K CA -0.056 56.254 56.287 0.038 0.000 0.969 163 K CB 0.711 33.220 32.500 0.015 0.000 0.954 163 K HN 0.253 nan 8.250 nan 0.000 0.474 164 R N 3.313 123.854 120.500 0.069 0.000 2.360 164 R HA 0.280 4.620 4.340 -0.001 0.000 0.318 164 R C -0.799 175.542 176.300 0.069 0.000 0.950 164 R CA -1.073 55.071 56.100 0.074 0.000 0.837 164 R CB 0.799 31.162 30.300 0.105 0.000 1.165 164 R HN 0.245 nan 8.270 nan 0.000 0.458 165 L N 1.829 123.069 121.223 0.029 0.000 2.375 165 L HA 0.226 4.565 4.340 -0.001 0.000 0.271 165 L C 0.555 177.441 176.870 0.025 0.000 1.107 165 L CA -0.360 54.482 54.840 0.003 0.000 0.806 165 L CB 0.771 42.824 42.059 -0.010 0.000 1.146 165 L HN 0.645 nan 8.230 nan 0.000 0.447 166 C N 3.603 122.910 119.300 0.012 0.000 2.663 166 C HA 0.095 4.555 4.460 -0.001 0.000 0.398 166 C C 1.869 176.867 174.990 0.013 0.000 1.356 166 C CA -0.555 58.483 59.018 0.033 0.000 1.629 166 C CB -1.323 26.428 27.740 0.019 0.000 2.402 166 C HN 0.788 nan 8.230 nan 0.000 0.598 167 L N 8.769 129.997 121.223 0.009 0.000 2.017 167 L HA 0.125 4.465 4.340 -0.001 0.000 0.208 167 L C -0.647 176.223 176.870 0.000 0.000 1.073 167 L CA 2.111 56.947 54.840 -0.005 0.000 0.745 167 L CB -1.415 40.630 42.059 -0.022 0.000 0.894 167 L HN 0.485 nan 8.230 nan 0.000 0.432 168 P HA -0.214 nan 4.420 nan 0.000 0.218 168 P C 1.486 178.792 177.300 0.010 0.000 1.148 168 P CA 1.384 64.488 63.100 0.007 0.000 0.822 168 P CB -0.064 31.640 31.700 0.008 0.000 0.784 169 Q N -0.347 119.458 119.800 0.008 0.000 2.119 169 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 169 Q C 1.871 177.874 176.000 0.006 0.000 0.972 169 Q CA 1.184 56.989 55.803 0.004 0.000 0.847 169 Q CB -0.313 28.422 28.738 -0.005 0.000 0.903 169 Q HN 0.032 nan 8.270 nan 0.000 0.433 170 V N 1.289 121.206 119.914 0.005 0.000 2.295 170 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 170 V C 2.307 178.415 176.094 0.024 0.000 1.049 170 V CA 1.637 63.943 62.300 0.009 0.000 1.024 170 V CB -0.594 31.230 31.823 0.002 0.000 0.648 170 V HN 0.455 nan 8.190 nan 0.000 0.447 171 L N 0.389 121.628 121.223 0.026 0.000 1.989 171 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 171 L C 2.417 179.316 176.870 0.048 0.000 1.071 171 L CA 2.007 56.875 54.840 0.046 0.000 0.749 171 L CB -0.426 41.656 42.059 0.038 0.000 0.890 171 L HN 0.397 nan 8.230 nan 0.000 0.431 172 N N -1.022 117.696 118.700 0.030 0.000 2.396 172 N HA -0.142 4.598 4.740 -0.001 0.000 0.180 172 N C 1.809 177.331 175.510 0.020 0.000 1.028 172 N CA 1.293 54.357 53.050 0.023 0.000 0.893 172 N CB 0.112 38.608 38.487 0.016 0.000 0.967 172 N HN 0.280 nan 8.380 nan 0.000 0.440 173 S N -0.889 114.823 115.700 0.021 0.000 2.506 173 S HA 0.174 4.644 4.470 -0.001 0.000 0.230 173 S C 1.689 176.303 174.600 0.023 0.000 1.066 173 S CA 0.055 58.265 58.200 0.016 0.000 0.940 173 S CB 0.209 63.414 63.200 0.008 0.000 0.818 173 S HN -0.005 nan 8.310 nan 0.000 0.518 174 V N 1.120 121.055 119.914 0.034 0.000 3.048 174 V HA 0.391 4.511 4.120 -0.001 0.000 0.241 174 V C 0.630 176.775 176.094 0.084 0.000 1.129 174 V CA 0.582 62.909 62.300 0.045 0.000 1.128 174 V CB 0.029 31.874 31.823 0.035 0.000 0.849 174 V HN 0.326 nan 8.190 nan 0.000 0.475 175 L N 0.728 122.019 121.223 0.113 0.000 3.048 175 L HA 0.344 4.684 4.340 -0.001 0.000 0.234 175 L C 1.717 178.710 176.870 0.204 0.000 1.318 175 L CA -0.041 54.941 54.840 0.237 0.000 1.109 175 L CB -0.058 42.140 42.059 0.232 0.000 1.480 175 L HN 0.177 nan 8.230 nan 0.000 0.495 176 R N 0.091 120.640 120.500 0.082 0.000 2.127 176 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 176 R C 1.224 177.485 176.300 -0.065 0.000 1.134 176 R CA 0.986 57.094 56.100 0.012 0.000 0.975 176 R CB 0.119 30.412 30.300 -0.011 0.000 0.865 176 R HN 0.442 nan 8.270 nan 0.000 0.447 177 E N -0.029 120.045 120.200 -0.210 0.000 2.482 177 E HA -0.002 4.348 4.350 -0.001 0.000 0.196 177 E C -0.103 176.134 176.600 -0.604 0.000 1.047 177 E CA 0.568 56.691 56.400 -0.462 0.000 0.869 177 E CB 0.130 29.431 29.700 -0.666 0.000 0.836 177 E HN 0.158 nan 8.360 nan 0.000 0.520 178 F N 0.530 120.479 119.950 -0.002 0.000 2.523 178 F HA 0.251 4.778 4.527 -0.001 0.000 0.329 178 F C 1.151 176.949 175.800 -0.003 0.000 1.061 178 F CA -1.155 56.844 58.000 -0.002 0.000 0.967 178 F CB 0.973 39.972 39.000 -0.002 0.000 1.218 178 F HN -0.327 nan 8.300 nan 0.000 0.480 179 T N -0.904 113.763 114.554 0.188 0.000 2.847 179 T HA 0.283 4.632 4.350 -0.001 0.000 0.279 179 T C 0.748 175.501 174.700 0.088 0.000 0.984 179 T CA -0.657 61.503 62.100 0.100 0.000 0.988 179 T CB 1.075 69.983 68.868 0.066 0.000 1.040 179 T HN 0.583 nan 8.240 nan 0.000 0.528 180 L N 0.388 121.641 121.223 0.049 0.000 2.093 180 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 180 L C 2.796 179.677 176.870 0.018 0.000 1.085 180 L CA 1.635 56.492 54.840 0.028 0.000 0.755 180 L CB -1.077 40.990 42.059 0.014 0.000 0.904 180 L HN 0.865 nan 8.230 nan 0.000 0.435 181 Q N -0.462 119.351 119.800 0.022 0.000 2.096 181 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 181 Q C 2.128 178.138 176.000 0.017 0.000 0.982 181 Q CA 2.155 57.968 55.803 0.016 0.000 0.850 181 Q CB -0.104 28.645 28.738 0.018 0.000 0.901 181 Q HN 0.696 nan 8.270 nan 0.000 0.422 182 Q N -0.368 119.454 119.800 0.036 0.000 2.079 182 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 182 Q C 2.150 178.139 176.000 -0.018 0.000 0.974 182 Q CA 1.166 56.988 55.803 0.032 0.000 0.840 182 Q CB -0.017 28.782 28.738 0.100 0.000 0.898 182 Q HN 0.291 nan 8.270 nan 0.000 0.430 183 I N 1.387 121.947 120.570 -0.017 0.000 2.226 183 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 183 I C 1.738 177.828 176.117 -0.046 0.000 1.100 183 I CA 1.208 62.476 61.300 -0.053 0.000 1.374 183 I CB -0.475 37.508 38.000 -0.029 0.000 1.057 183 I HN 0.176 nan 8.210 nan 0.000 0.413 184 N N -0.182 118.501 118.700 -0.028 0.000 2.166 184 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 184 N C 1.860 177.356 175.510 -0.023 0.000 1.019 184 N CA 1.811 54.844 53.050 -0.028 0.000 0.856 184 N CB -0.631 37.844 38.487 -0.019 0.000 0.993 184 N HN 0.348 nan 8.380 nan 0.000 0.426 185 T N 0.702 115.246 114.554 -0.018 0.000 2.777 185 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 185 T C 2.157 176.846 174.700 -0.020 0.000 1.040 185 T CA 0.758 62.850 62.100 -0.012 0.000 1.141 185 T CB -0.236 68.629 68.868 -0.005 0.000 0.868 185 T HN -0.029 nan 8.240 nan 0.000 0.444 186 V N 0.836 120.724 119.914 -0.042 0.000 2.307 186 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 186 V C 2.841 178.914 176.094 -0.035 0.000 1.045 186 V CA 1.209 63.477 62.300 -0.054 0.000 1.024 186 V CB -0.808 30.950 31.823 -0.109 0.000 0.651 186 V HN 0.582 nan 8.190 nan 0.000 0.449 187 C N 0.221 119.497 119.300 -0.040 0.000 2.403 187 C HA -0.210 4.249 4.460 -0.001 0.000 0.277 187 C C 2.665 177.649 174.990 -0.010 0.000 1.248 187 C CA 1.568 60.568 59.018 -0.030 0.000 1.762 187 C CB -0.972 26.740 27.740 -0.046 0.000 2.014 187 C HN 0.692 nan 8.230 nan 0.000 0.486 188 D N 0.432 120.829 120.400 -0.006 0.000 2.084 188 D HA -0.125 4.515 4.640 -0.001 0.000 0.194 188 D C 2.081 178.410 176.300 0.048 0.000 0.990 188 D CA 1.401 55.409 54.000 0.013 0.000 0.826 188 D CB -0.331 40.475 40.800 0.011 0.000 0.971 188 D HN 0.561 nan 8.370 nan 0.000 0.453 189 E N -0.444 119.776 120.200 0.033 0.000 2.118 189 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 189 E C 1.983 178.620 176.600 0.063 0.000 0.992 189 E CA 0.619 57.044 56.400 0.041 0.000 0.804 189 E CB -0.055 29.653 29.700 0.014 0.000 0.741 189 E HN 0.359 nan 8.360 nan 0.000 0.458 190 L N -0.372 120.886 121.223 0.058 0.000 2.591 190 L HA 0.059 4.399 4.340 -0.001 0.000 0.228 190 L C 0.080 177.052 176.870 0.170 0.000 1.133 190 L CA -0.199 54.688 54.840 0.078 0.000 0.880 190 L CB 0.004 42.084 42.059 0.036 0.000 1.033 190 L HN 0.219 nan 8.230 nan 0.000 0.450 191 Y N 0.669 120.976 120.300 0.011 0.000 3.589 191 Y HA -0.250 4.299 4.550 -0.001 0.000 0.218 191 Y C 0.017 175.943 175.900 0.043 0.000 1.234 191 Y CA -0.314 57.802 58.100 0.026 0.000 1.576 191 Y CB -1.162 37.309 38.460 0.018 0.000 1.487 191 Y HN 0.002 nan 8.280 nan 0.000 0.616 192 I N 1.987 122.558 120.570 0.000 0.000 2.325 192 I HA 0.071 4.241 4.170 -0.001 0.000 0.291 192 I C 0.393 176.484 176.117 -0.044 0.000 1.019 192 I CA -0.567 60.724 61.300 -0.015 0.000 1.302 192 I CB 0.381 38.373 38.000 -0.012 0.000 1.401 192 I HN 0.306 nan 8.210 nan 0.000 0.485 193 Y N 6.174 126.381 120.300 -0.155 0.000 2.341 193 Y HA 0.336 4.885 4.550 -0.001 0.000 0.340 193 Y C -0.259 175.596 175.900 -0.075 0.000 0.997 193 Y CA -0.280 57.737 58.100 -0.138 0.000 1.149 193 Y CB 1.116 39.481 38.460 -0.157 0.000 1.171 193 Y HN 0.548 nan 8.280 nan 0.000 0.494 194 C N 6.393 125.285 119.300 -0.681 0.000 2.255 194 C HA 0.443 4.903 4.460 -0.001 0.000 0.326 194 C C 0.158 174.609 174.990 -0.898 0.000 1.258 194 C CA -0.708 57.960 59.018 -0.583 0.000 1.676 194 C CB -0.767 26.795 27.740 -0.297 0.000 2.314 194 C HN 0.954 nan 8.230 nan 0.000 0.509 195 S N 4.149 119.461 115.700 -0.646 0.000 2.614 195 S HA 0.489 4.959 4.470 -0.001 0.000 0.265 195 S C -0.269 174.211 174.600 -0.200 0.000 1.303 195 S CA -0.447 57.523 58.200 -0.383 0.000 1.000 195 S CB 0.843 63.985 63.200 -0.097 0.000 0.935 195 S HN 0.792 nan 8.310 nan 0.000 0.551 196 R N -0.534 119.902 120.500 -0.106 0.000 2.598 196 R HA 0.478 4.818 4.340 -0.001 0.000 0.279 196 R C -0.821 175.445 176.300 -0.058 0.000 0.984 196 R CA -0.725 55.333 56.100 -0.071 0.000 0.999 196 R CB 0.895 31.168 30.300 -0.045 0.000 1.114 196 R HN 0.798 nan 8.270 nan 0.000 0.493 197 C N 2.450 121.717 119.300 -0.054 0.000 2.644 197 C HA 0.164 4.623 4.460 -0.001 0.000 0.417 197 C C 0.927 175.870 174.990 -0.079 0.000 1.304 197 C CA -0.250 58.723 59.018 -0.075 0.000 2.035 197 C CB 0.192 27.904 27.740 -0.047 0.000 2.673 197 C HN 0.809 nan 8.230 nan 0.000 0.602 198 T N 1.778 116.261 114.554 -0.118 0.000 2.828 198 T HA 0.136 4.485 4.350 -0.001 0.000 0.290 198 T C 1.122 175.777 174.700 -0.075 0.000 1.019 198 T CA -0.427 61.617 62.100 -0.093 0.000 1.031 198 T CB 0.823 69.624 68.868 -0.111 0.000 1.001 198 T HN 0.653 nan 8.240 nan 0.000 0.531 199 S N 0.764 116.436 115.700 -0.047 0.000 2.382 199 S HA -0.118 4.352 4.470 -0.001 0.000 0.228 199 S C 1.639 176.241 174.600 0.003 0.000 1.027 199 S CA 1.199 59.385 58.200 -0.023 0.000 0.991 199 S CB -0.480 62.703 63.200 -0.029 0.000 0.823 199 S HN 0.761 nan 8.310 nan 0.000 0.469 200 D N 1.342 121.731 120.400 -0.019 0.000 2.117 200 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 200 D C 2.142 178.438 176.300 -0.008 0.000 0.982 200 D CA 0.953 54.962 54.000 0.015 0.000 0.828 200 D CB -0.295 40.495 40.800 -0.016 0.000 0.967 200 D HN 0.472 nan 8.370 nan 0.000 0.464 201 Q N -0.190 119.515 119.800 -0.157 0.000 2.119 201 Q HA -0.076 4.264 4.340 -0.001 0.000 0.201 201 Q C 2.155 178.131 176.000 -0.041 0.000 0.972 201 Q CA 0.446 56.045 55.803 -0.340 0.000 0.847 201 Q CB -0.008 28.265 28.738 -0.774 0.000 0.903 201 Q HN 0.146 nan 8.270 nan 0.000 0.433 202 L N 0.071 121.293 121.223 -0.003 0.000 2.093 202 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 202 L C 2.248 179.194 176.870 0.127 0.000 1.085 202 L CA 1.792 56.671 54.840 0.065 0.000 0.755 202 L CB -0.538 41.544 42.059 0.037 0.000 0.904 202 L HN 0.310 nan 8.230 nan 0.000 0.435 203 H N -1.255 117.832 119.070 0.028 0.000 2.326 203 H HA -0.148 4.408 4.556 -0.000 0.000 0.301 203 H C 2.231 177.601 175.328 0.069 0.000 1.081 203 H CA 1.869 57.942 56.048 0.043 0.000 1.334 203 H CB 0.298 30.076 29.762 0.027 0.000 1.385 203 H HN 0.310 nan 8.280 nan 0.000 0.504 204 I N 1.167 121.742 120.570 0.009 0.000 2.208 204 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 204 I C 2.662 178.803 176.117 0.040 0.000 1.097 204 I CA 0.937 62.240 61.300 0.004 0.000 1.363 204 I CB -0.453 37.657 38.000 0.185 0.000 1.051 204 I HN 0.284 nan 8.210 nan 0.000 0.413 205 L N -0.367 120.929 121.223 0.123 0.000 2.046 205 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 205 L C 2.454 179.348 176.870 0.041 0.000 1.077 205 L CA 1.428 56.323 54.840 0.093 0.000 0.747 205 L CB -0.562 41.578 42.059 0.135 0.000 0.896 205 L HN 0.185 nan 8.230 nan 0.000 0.432 206 K N -0.706 119.717 120.400 0.039 0.000 2.148 206 K HA -0.140 4.180 4.320 -0.001 0.000 0.204 206 K C 2.033 178.641 176.600 0.014 0.000 1.050 206 K CA 1.041 57.359 56.287 0.051 0.000 0.942 206 K CB -0.197 32.365 32.500 0.105 0.000 0.724 206 K HN 0.128 nan 8.250 nan 0.000 0.446 207 V N 1.077 120.948 119.914 -0.071 0.000 2.453 207 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 207 V C 1.693 177.762 176.094 -0.042 0.000 1.048 207 V CA 1.414 63.662 62.300 -0.087 0.000 1.049 207 V CB -0.081 31.622 31.823 -0.201 0.000 0.672 207 V HN 0.164 nan 8.190 nan 0.000 0.457 208 L N 1.115 122.317 121.223 -0.035 0.000 2.376 208 L HA 0.300 4.639 4.340 -0.001 0.000 0.219 208 L C 1.937 178.802 176.870 -0.008 0.000 1.133 208 L CA 1.633 56.459 54.840 -0.022 0.000 0.816 208 L CB -0.802 41.241 42.059 -0.027 0.000 0.933 208 L HN 0.577 nan 8.230 nan 0.000 0.449 209 G N -1.635 107.168 108.800 0.006 0.000 2.157 209 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.239 209 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.239 209 G C 1.034 175.946 174.900 0.020 0.000 0.982 209 G CA 0.327 45.439 45.100 0.020 0.000 0.650 209 G HN 0.157 nan 8.290 nan 0.000 0.527 210 I N 0.008 120.586 120.570 0.014 0.000 2.252 210 I HA 0.125 4.294 4.170 -0.001 0.000 0.245 210 I C 1.712 177.843 176.117 0.023 0.000 1.102 210 I CA 1.215 62.521 61.300 0.011 0.000 1.385 210 I CB -0.905 37.096 38.000 0.002 0.000 1.064 210 I HN 0.247 nan 8.210 nan 0.000 0.414 211 L N 1.667 122.910 121.223 0.035 0.000 2.330 211 L HA 0.384 4.724 4.340 -0.001 0.000 0.271 211 L C -2.188 174.715 176.870 0.055 0.000 1.013 211 L CA -1.785 53.077 54.840 0.037 0.000 0.816 211 L CB 1.622 43.703 42.059 0.037 0.000 1.287 211 L HN -0.094 nan 8.230 nan 0.000 0.435 212 P HA 0.037 nan 4.420 nan 0.000 0.274 212 P C 0.566 177.928 177.300 0.104 0.000 1.246 212 P CA -0.373 62.790 63.100 0.104 0.000 0.795 212 P CB 0.437 32.179 31.700 0.070 0.000 1.006 213 F N 0.545 120.508 119.950 0.022 0.000 2.307 213 F HA -0.146 4.380 4.527 -0.001 0.000 0.301 213 F C 1.458 177.274 175.800 0.026 0.000 1.076 213 F CA 1.238 59.256 58.000 0.029 0.000 1.383 213 F CB -1.050 37.967 39.000 0.027 0.000 1.055 213 F HN 0.096 nan 8.300 nan 0.000 0.526 214 N N 1.343 119.475 118.700 -0.947 0.000 2.463 214 N HA 0.114 4.854 4.740 -0.001 0.000 0.181 214 N C 0.321 175.616 175.510 -0.358 0.000 1.078 214 N CA 0.637 53.151 53.050 -0.892 0.000 0.902 214 N CB -0.207 37.818 38.487 -0.771 0.000 0.970 214 N HN 0.386 nan 8.380 nan 0.000 0.451 215 A N 1.350 124.046 122.820 -0.207 0.000 2.492 215 A HA 0.203 4.523 4.320 -0.001 0.000 0.254 215 A C -1.173 176.363 177.584 -0.081 0.000 1.091 215 A CA -0.884 51.090 52.037 -0.105 0.000 0.768 215 A CB 0.336 19.307 19.000 -0.048 0.000 1.028 215 A HN 0.205 nan 8.150 nan 0.000 0.498 216 P HA 0.037 nan 4.420 nan 0.000 0.219 216 P C 0.590 177.871 177.300 -0.032 0.000 1.154 216 P CA 0.913 63.983 63.100 -0.051 0.000 0.826 216 P CB 0.498 32.169 31.700 -0.048 0.000 0.795 217 S N -2.475 113.208 115.700 -0.027 0.000 2.757 217 S HA 0.598 5.068 4.470 -0.001 0.000 0.285 217 S C -2.116 172.475 174.600 -0.014 0.000 1.196 217 S CA -0.438 57.750 58.200 -0.020 0.000 0.856 217 S CB 1.081 64.267 63.200 -0.024 0.000 1.212 217 S HN 0.181 nan 8.310 nan 0.000 0.516 218 C N 1.422 120.714 119.300 -0.014 0.000 2.871 218 C HA 0.735 5.195 4.460 -0.001 0.000 0.378 218 C C 0.418 175.397 174.990 -0.019 0.000 1.052 218 C CA 0.208 59.223 59.018 -0.005 0.000 1.250 218 C CB 0.114 27.868 27.740 0.023 0.000 1.689 218 C HN 1.122 nan 8.230 nan 0.000 0.506 219 G N 4.163 112.945 108.800 -0.029 0.000 2.569 219 G HA2 0.576 4.535 3.960 -0.001 0.000 0.249 219 G HA3 0.576 4.535 3.960 -0.001 0.000 0.249 219 G C -1.101 173.778 174.900 -0.036 0.000 1.216 219 G CA -0.269 44.797 45.100 -0.057 0.000 0.845 219 G HN 0.889 nan 8.290 nan 0.000 0.568 220 L N 1.198 122.383 121.223 -0.064 0.000 2.409 220 L HA 0.523 4.863 4.340 -0.001 0.000 0.272 220 L C -0.541 176.293 176.870 -0.060 0.000 0.980 220 L CA -0.610 54.216 54.840 -0.023 0.000 0.826 220 L CB 2.173 44.240 42.059 0.014 0.000 1.268 220 L HN 0.453 nan 8.230 nan 0.000 0.407 221 I N 2.039 122.592 120.570 -0.030 0.000 2.569 221 I HA 0.440 4.609 4.170 -0.001 0.000 0.296 221 I C 0.376 176.489 176.117 -0.006 0.000 1.028 221 I CA -0.221 61.058 61.300 -0.036 0.000 1.082 221 I CB 2.359 40.336 38.000 -0.039 0.000 1.264 221 I HN 0.727 nan 8.210 nan 0.000 0.429 222 T N 3.843 118.398 114.554 0.002 0.000 2.898 222 T HA 0.084 4.434 4.350 -0.001 0.000 0.301 222 T C 1.043 175.750 174.700 0.011 0.000 1.049 222 T CA -0.520 61.590 62.100 0.017 0.000 1.095 222 T CB 1.264 70.149 68.868 0.028 0.000 0.976 222 T HN 0.613 nan 8.240 nan 0.000 0.539 223 L N 2.484 123.714 121.223 0.012 0.000 2.013 223 L HA -0.060 4.280 4.340 -0.001 0.000 0.212 223 L C 2.701 179.576 176.870 0.007 0.000 1.073 223 L CA 2.257 57.101 54.840 0.006 0.000 0.753 223 L CB -1.457 40.605 42.059 0.006 0.000 0.890 223 L HN 0.993 nan 8.230 nan 0.000 0.432 224 T N -0.676 113.886 114.554 0.013 0.000 2.708 224 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 224 T C 1.487 176.195 174.700 0.014 0.000 1.037 224 T CA 1.569 63.678 62.100 0.015 0.000 1.146 224 T CB -0.366 68.515 68.868 0.022 0.000 0.865 224 T HN 0.392 nan 8.240 nan 0.000 0.435 225 D N 1.190 121.600 120.400 0.016 0.000 2.178 225 D HA 0.049 4.689 4.640 -0.001 0.000 0.202 225 D C 2.313 178.612 176.300 -0.002 0.000 0.974 225 D CA 1.020 55.027 54.000 0.012 0.000 0.841 225 D CB -0.409 40.398 40.800 0.012 0.000 0.953 225 D HN 0.404 nan 8.370 nan 0.000 0.478 226 A N 0.706 123.523 122.820 -0.004 0.000 1.930 226 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 226 A C 2.119 179.697 177.584 -0.009 0.000 1.175 226 A CA 1.263 53.294 52.037 -0.010 0.000 0.627 226 A CB -0.527 18.468 19.000 -0.008 0.000 0.815 226 A HN 0.186 nan 8.150 nan 0.000 0.443 227 Q N -1.068 118.730 119.800 -0.003 0.000 2.119 227 Q HA -0.136 4.204 4.340 -0.001 0.000 0.201 227 Q C 2.362 178.359 176.000 -0.005 0.000 0.972 227 Q CA 1.477 57.279 55.803 -0.002 0.000 0.847 227 Q CB -0.144 28.595 28.738 0.002 0.000 0.903 227 Q HN 0.684 nan 8.270 nan 0.000 0.433 228 R N 0.427 120.925 120.500 -0.003 0.000 2.066 228 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 228 R C 2.229 178.517 176.300 -0.019 0.000 1.131 228 R CA 0.914 57.012 56.100 -0.005 0.000 0.955 228 R CB -0.231 30.073 30.300 0.006 0.000 0.851 228 R HN 0.218 nan 8.270 nan 0.000 0.432 229 L N 0.812 122.018 121.223 -0.027 0.000 2.012 229 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 229 L C 2.153 178.981 176.870 -0.071 0.000 1.073 229 L CA 1.793 56.601 54.840 -0.054 0.000 0.748 229 L CB -0.725 41.301 42.059 -0.055 0.000 0.891 229 L HN 0.295 nan 8.230 nan 0.000 0.431 230 C N -0.146 119.127 119.300 -0.044 0.000 2.429 230 C HA -0.104 4.355 4.460 -0.001 0.000 0.277 230 C C 2.565 177.540 174.990 -0.025 0.000 1.262 230 C CA 0.870 59.869 59.018 -0.032 0.000 1.733 230 C CB -1.427 26.309 27.740 -0.007 0.000 2.010 230 C HN 0.635 nan 8.230 nan 0.000 0.483 231 N N 1.405 120.094 118.700 -0.018 0.000 2.120 231 N HA -0.092 4.648 4.740 -0.001 0.000 0.188 231 N C 1.882 177.380 175.510 -0.020 0.000 1.024 231 N CA 1.792 54.835 53.050 -0.011 0.000 0.852 231 N CB -0.662 37.822 38.487 -0.006 0.000 1.003 231 N HN 0.539 nan 8.380 nan 0.000 0.424 232 A N 0.895 123.693 122.820 -0.036 0.000 1.908 232 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 232 A C 2.375 179.916 177.584 -0.071 0.000 1.181 232 A CA 1.062 53.071 52.037 -0.047 0.000 0.627 232 A CB -0.631 18.336 19.000 -0.056 0.000 0.818 232 A HN 0.226 nan 8.150 nan 0.000 0.445 233 L N -1.190 119.961 121.223 -0.121 0.000 2.127 233 L HA 0.029 4.368 4.340 -0.001 0.000 0.203 233 L C 2.319 179.181 176.870 -0.013 0.000 1.080 233 L CA 0.614 55.337 54.840 -0.193 0.000 0.768 233 L CB -0.238 41.522 42.059 -0.499 0.000 0.924 233 L HN 0.330 nan 8.230 nan 0.000 0.444 234 L N -0.989 120.246 121.223 0.020 0.000 2.307 234 L HA 0.039 4.378 4.340 -0.001 0.000 0.211 234 L C 0.776 177.676 176.870 0.050 0.000 1.099 234 L CA 0.483 55.368 54.840 0.075 0.000 0.816 234 L CB 0.066 42.166 42.059 0.067 0.000 0.952 234 L HN 0.115 nan 8.230 nan 0.000 0.455 235 R N 0.395 120.911 120.500 0.026 0.000 2.629 235 R HA 0.287 4.626 4.340 -0.001 0.000 0.277 235 R C -2.443 173.865 176.300 0.013 0.000 1.637 235 R CA -1.438 54.674 56.100 0.020 0.000 1.663 235 R CB 0.813 31.122 30.300 0.015 0.000 1.228 235 R HN -0.021 nan 8.270 nan 0.000 0.632 236 P HA 0.169 nan 4.420 nan 0.000 0.274 236 P C -0.196 177.111 177.300 0.011 0.000 1.246 236 P CA -0.373 62.734 63.100 0.011 0.000 0.795 236 P CB 0.976 32.687 31.700 0.017 0.000 1.006 237 R N 0.000 120.505 120.500 0.008 0.000 2.786 237 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 237 R CA 0.000 56.104 56.100 0.007 0.000 0.921 237 R CB 0.000 30.303 30.300 0.004 0.000 0.687 237 R HN 0.000 nan 8.270 nan 0.000 0.535