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 1n8o_1_C DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.583 177.584 -0.001 0.000 1.274 149 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 149 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 150 N N -0.227 118.472 118.700 -0.001 0.000 2.328 150 N HA 0.746 5.486 4.740 -0.000 0.000 0.299 150 N C 1.212 176.721 175.510 -0.001 0.000 1.179 150 N CA 0.463 53.512 53.050 -0.001 0.000 0.793 150 N CB 1.271 39.758 38.487 -0.000 0.000 1.366 150 N HN 0.214 nan 8.380 nan 0.000 0.493 151 T N 0.373 114.927 114.554 -0.000 0.000 3.807 151 T HA -0.215 4.135 4.350 -0.000 0.000 0.146 151 T C -1.863 172.836 174.700 -0.002 0.000 1.752 151 T CA 1.775 63.875 62.100 -0.000 0.000 0.978 151 T CB -2.091 66.778 68.868 0.001 0.000 1.051 151 T HN 0.705 nan 8.240 nan 0.000 0.456 152 P HA 0.320 nan 4.420 nan 0.000 0.271 152 P C -0.218 177.080 177.300 -0.005 0.000 1.216 152 P CA -0.060 63.038 63.100 -0.004 0.000 0.771 152 P CB 0.661 32.358 31.700 -0.005 0.000 0.864 153 D N 1.294 121.691 120.400 -0.005 0.000 2.162 153 D HA -0.001 4.639 4.640 -0.000 0.000 0.203 153 D C 0.673 176.969 176.300 -0.008 0.000 0.967 153 D CA 1.141 55.137 54.000 -0.006 0.000 0.840 153 D CB 0.205 41.002 40.800 -0.005 0.000 0.972 153 D HN 0.384 nan 8.370 nan 0.000 0.482 154 R N 0.691 121.186 120.500 -0.009 0.000 2.407 154 R HA 0.317 4.657 4.340 -0.000 0.000 0.303 154 R C -0.400 175.891 176.300 -0.015 0.000 0.981 154 R CA -1.109 54.984 56.100 -0.012 0.000 0.905 154 R CB 1.647 31.940 30.300 -0.011 0.000 1.099 154 R HN -0.003 nan 8.270 nan 0.000 0.459 155 L N 3.120 124.332 121.223 -0.019 0.000 2.578 155 L HA -0.100 4.240 4.340 -0.000 0.000 0.279 155 L C -0.181 176.673 176.870 -0.027 0.000 1.227 155 L CA 1.145 55.970 54.840 -0.024 0.000 0.900 155 L CB 0.279 42.319 42.059 -0.032 0.000 1.144 155 L HN 0.453 nan 8.230 nan 0.000 0.496 156 Q N 4.598 124.383 119.800 -0.025 0.000 2.241 156 Q HA 0.486 4.825 4.340 -0.000 0.000 0.262 156 Q C -0.948 175.030 176.000 -0.037 0.000 1.014 156 Q CA -0.584 55.204 55.803 -0.026 0.000 0.885 156 Q CB 1.882 30.611 28.738 -0.016 0.000 1.311 156 Q HN 0.773 nan 8.270 nan 0.000 0.461 157 Q N -1.100 118.676 119.800 -0.040 0.000 2.456 157 Q HA 0.891 5.231 4.340 -0.000 0.000 0.283 157 Q C -1.728 174.250 176.000 -0.037 0.000 1.084 157 Q CA -1.223 54.547 55.803 -0.056 0.000 0.801 157 Q CB 2.289 30.979 28.738 -0.080 0.000 1.434 157 Q HN 0.544 nan 8.270 nan 0.000 0.419 158 A N 1.025 123.822 122.820 -0.037 0.000 2.517 158 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 158 A C -1.124 176.448 177.584 -0.020 0.000 1.050 158 A CA -0.675 51.351 52.037 -0.019 0.000 0.694 158 A CB 2.175 21.173 19.000 -0.004 0.000 1.277 158 A HN 0.588 nan 8.150 nan 0.000 0.400 159 S N 1.002 116.699 115.700 -0.005 0.000 2.586 159 S HA 0.799 5.269 4.470 -0.000 0.000 0.274 159 S C -0.228 174.374 174.600 0.003 0.000 1.281 159 S CA -0.344 57.861 58.200 0.007 0.000 1.035 159 S CB 0.623 63.839 63.200 0.026 0.000 0.962 159 S HN 1.257 nan 8.310 nan 0.000 0.512 160 L N 0.235 121.456 121.223 -0.003 0.000 2.653 160 L HA 0.739 5.079 4.340 -0.000 0.000 0.257 160 L C -3.015 173.844 176.870 -0.018 0.000 0.969 160 L CA -1.952 52.882 54.840 -0.010 0.000 0.869 160 L CB 1.715 43.766 42.059 -0.014 0.000 1.439 160 L HN 0.371 nan 8.230 nan 0.000 0.414 161 P HA 0.385 nan 4.420 nan 0.000 0.284 161 P C -0.847 176.437 177.300 -0.026 0.000 1.253 161 P CA -0.383 62.709 63.100 -0.014 0.000 0.800 161 P CB 1.722 33.421 31.700 -0.001 0.000 0.961 162 L N 2.572 123.778 121.223 -0.029 0.000 2.397 162 L HA 0.215 4.555 4.340 -0.000 0.000 0.271 162 L C 0.571 177.441 176.870 -0.001 0.000 1.148 162 L CA -0.618 54.203 54.840 -0.030 0.000 0.825 162 L CB 0.162 42.203 42.059 -0.031 0.000 1.117 162 L HN 0.280 nan 8.230 nan 0.000 0.456 163 L N 1.614 122.845 121.223 0.014 0.000 2.334 163 L HA 0.396 4.735 4.340 -0.000 0.000 0.270 163 L C 0.309 177.208 176.870 0.048 0.000 1.018 163 L CA -0.047 54.817 54.840 0.040 0.000 0.811 163 L CB 1.931 44.025 42.059 0.059 0.000 1.271 163 L HN 0.661 nan 8.230 nan 0.000 0.443 164 S N -0.461 115.273 115.700 0.057 0.000 2.580 164 S HA 0.184 4.654 4.470 -0.000 0.000 0.274 164 S C 0.751 175.397 174.600 0.076 0.000 1.329 164 S CA -0.526 57.708 58.200 0.056 0.000 1.036 164 S CB 0.373 63.603 63.200 0.050 0.000 0.919 164 S HN 0.640 nan 8.310 nan 0.000 0.515 165 N N 1.174 119.917 118.700 0.072 0.000 2.289 165 N HA -0.118 4.621 4.740 -0.000 0.000 0.184 165 N C 1.263 176.832 175.510 0.099 0.000 1.016 165 N CA 1.425 54.529 53.050 0.090 0.000 0.872 165 N CB -0.237 38.298 38.487 0.079 0.000 0.973 165 N HN 0.684 nan 8.380 nan 0.000 0.433 166 T N 0.534 115.134 114.554 0.077 0.000 2.674 166 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 166 T C 1.591 176.338 174.700 0.079 0.000 1.039 166 T CA 1.144 63.285 62.100 0.069 0.000 1.150 166 T CB -0.465 68.431 68.868 0.048 0.000 0.864 166 T HN 0.398 nan 8.240 nan 0.000 0.427 167 N N -0.376 118.377 118.700 0.088 0.000 2.166 167 N HA -0.130 4.609 4.740 -0.000 0.000 0.186 167 N C 2.134 177.771 175.510 0.211 0.000 1.019 167 N CA 1.055 54.174 53.050 0.114 0.000 0.856 167 N CB -0.249 38.314 38.487 0.125 0.000 0.993 167 N HN 0.351 nan 8.380 nan 0.000 0.426 168 c N 0.955 119.689 118.600 0.223 0.000 2.435 168 c HA 0.057 4.626 4.570 -0.000 0.000 0.279 168 c C 2.311 176.602 174.090 0.335 0.000 1.321 168 c CA 0.699 57.217 56.329 0.315 0.000 1.752 168 c CB -0.951 41.699 42.510 0.233 0.000 1.959 168 c HN 0.421 nan 8.230 nan 0.000 0.500 169 K N 0.424 120.955 120.400 0.217 0.000 2.209 169 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 169 K C 2.046 178.702 176.600 0.094 0.000 1.048 169 K CA 1.223 57.616 56.287 0.178 0.000 0.940 169 K CB -0.034 32.539 32.500 0.123 0.000 0.729 169 K HN 0.546 nan 8.250 nan 0.000 0.451 170 K N -0.482 119.923 120.400 0.008 0.000 2.152 170 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 170 K C 1.632 178.040 176.600 -0.320 0.000 1.048 170 K CA 1.622 57.795 56.287 -0.189 0.000 0.933 170 K CB -0.083 32.201 32.500 -0.360 0.000 0.721 170 K HN 0.256 nan 8.250 nan 0.000 0.447 171 Y N -2.072 118.126 120.300 -0.170 0.000 2.301 171 Y HA -0.040 4.510 4.550 0.000 0.000 0.295 171 Y C 1.607 177.205 175.900 -0.502 0.000 1.126 171 Y CA 0.458 58.288 58.100 -0.451 0.000 1.154 171 Y CB -0.006 38.006 38.460 -0.746 0.000 1.075 171 Y HN 0.071 nan 8.280 nan 0.000 0.534 172 W N -0.226 121.243 121.300 0.282 0.000 3.103 172 W HA 0.419 5.079 4.660 -0.001 0.000 0.325 172 W C 1.429 178.058 176.519 0.183 0.000 1.170 172 W CA 0.476 57.974 57.345 0.255 0.000 1.712 172 W CB 0.263 29.936 29.460 0.354 0.000 1.068 172 W HN 0.227 nan 8.180 nan 0.000 0.592 173 G N 1.373 110.349 108.800 0.293 0.000 2.550 173 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.277 173 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.277 173 G C 0.832 175.851 174.900 0.198 0.000 1.190 173 G CA 1.221 46.435 45.100 0.190 0.000 0.971 173 G HN 0.257 nan 8.290 nan 0.000 0.559 174 T N -1.022 113.620 114.554 0.147 0.000 3.219 174 T HA 0.331 4.681 4.350 -0.000 0.000 0.249 174 T C 1.645 176.416 174.700 0.119 0.000 1.099 174 T CA 1.325 63.495 62.100 0.117 0.000 0.988 174 T CB 0.182 69.094 68.868 0.072 0.000 0.999 174 T HN 0.626 nan 8.240 nan 0.000 0.550 175 K N 0.556 121.057 120.400 0.168 0.000 2.365 175 K HA 0.131 4.450 4.320 -0.000 0.000 0.199 175 K C 0.272 177.015 176.600 0.237 0.000 1.045 175 K CA 0.288 56.650 56.287 0.125 0.000 0.962 175 K CB 0.043 32.597 32.500 0.090 0.000 0.759 175 K HN 0.370 nan 8.250 nan 0.000 0.469 176 I N 2.967 123.706 120.570 0.282 0.000 2.379 176 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 176 I C 0.398 176.617 176.117 0.170 0.000 1.063 176 I CA 0.187 61.646 61.300 0.265 0.000 1.351 176 I CB 0.338 38.490 38.000 0.254 0.000 1.410 176 I HN -0.048 nan 8.210 nan 0.000 0.505 177 K N 4.867 125.354 120.400 0.146 0.000 2.288 177 K HA 0.330 4.650 4.320 -0.000 0.000 0.234 177 K C 0.591 177.239 176.600 0.080 0.000 1.037 177 K CA -0.780 55.563 56.287 0.094 0.000 0.914 177 K CB 1.090 33.634 32.500 0.073 0.000 1.197 177 K HN 0.297 nan 8.250 nan 0.000 0.471 178 D N 0.758 121.192 120.400 0.058 0.000 2.219 178 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 178 D C 0.886 177.215 176.300 0.049 0.000 0.970 178 D CA 0.958 54.988 54.000 0.050 0.000 0.851 178 D CB 0.158 40.981 40.800 0.038 0.000 0.943 178 D HN 0.546 nan 8.370 nan 0.000 0.488 179 A N 0.146 122.994 122.820 0.045 0.000 2.346 179 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 179 A C 0.618 178.237 177.584 0.058 0.000 1.323 179 A CA 0.066 52.128 52.037 0.043 0.000 0.940 179 A CB -0.440 18.573 19.000 0.022 0.000 0.943 179 A HN 0.084 nan 8.150 nan 0.000 0.501 180 M N -0.357 119.284 119.600 0.069 0.000 2.530 180 M HA 0.603 5.082 4.480 -0.000 0.000 0.307 180 M C -0.912 175.425 176.300 0.061 0.000 1.161 180 M CA -0.328 55.013 55.300 0.069 0.000 0.903 180 M CB 2.503 35.160 32.600 0.094 0.000 1.711 180 M HN 0.248 nan 8.290 nan 0.000 0.451 181 I N 0.745 121.353 120.570 0.064 0.000 2.769 181 I HA 0.574 4.743 4.170 -0.000 0.000 0.298 181 I C -1.522 174.657 176.117 0.104 0.000 1.128 181 I CA -0.467 60.874 61.300 0.069 0.000 1.031 181 I CB 1.795 39.826 38.000 0.051 0.000 1.235 181 I HN 0.763 nan 8.210 nan 0.000 0.423 182 c N 5.696 124.346 118.600 0.084 0.000 2.435 182 c HA 0.988 5.558 4.570 -0.000 0.000 0.333 182 c C 0.039 174.178 174.090 0.083 0.000 1.202 182 c CA -0.267 56.121 56.329 0.098 0.000 1.830 182 c CB 0.838 43.389 42.510 0.068 0.000 2.326 182 c HN 0.831 nan 8.230 nan 0.000 0.507 183 A N 1.811 124.708 122.820 0.128 0.000 2.547 183 A HA 0.936 5.256 4.320 -0.000 0.000 0.297 183 A C -0.103 177.520 177.584 0.066 0.000 1.056 183 A CA 0.463 52.515 52.037 0.026 0.000 0.688 183 A CB 1.015 19.916 19.000 -0.165 0.000 1.282 183 A HN 2.425 nan 8.150 nan 0.000 0.400 184 G N 0.202 109.004 108.800 0.003 0.000 2.460 184 G HA2 0.508 4.468 3.960 -0.000 0.000 0.207 184 G HA3 0.508 4.468 3.960 -0.000 0.000 0.207 184 G C 0.826 175.694 174.900 -0.053 0.000 1.170 184 G CA 1.528 46.626 45.100 -0.004 0.000 1.151 184 G HN 2.607 nan 8.290 nan 0.000 0.575 185 A N -1.909 120.865 122.820 -0.077 0.000 2.861 185 A HA 0.035 4.354 4.320 -0.000 0.000 0.261 185 A C 1.694 179.254 177.584 -0.040 0.000 1.351 185 A CA 2.757 54.727 52.037 -0.113 0.000 0.904 185 A CB -2.239 16.596 19.000 -0.276 0.000 1.076 185 A HN 2.599 nan 8.150 nan 0.000 0.729 186 S N -2.229 113.461 115.700 -0.017 0.000 2.575 186 S HA 0.499 4.969 4.470 -0.000 0.000 0.237 186 S C 1.747 176.350 174.600 0.004 0.000 0.975 186 S CA 1.038 59.237 58.200 -0.001 0.000 0.960 186 S CB 0.324 63.525 63.200 0.001 0.000 0.822 186 S HN 2.456 nan 8.310 nan 0.000 0.472 187 G N 0.446 109.249 108.800 0.004 0.000 2.218 187 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 187 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 187 G C 0.045 174.951 174.900 0.009 0.000 0.994 187 G CA -0.053 45.052 45.100 0.008 0.000 0.637 187 G HN 1.535 nan 8.290 nan 0.000 0.505 188 V N -2.181 117.739 119.914 0.010 0.000 3.046 188 V HA 0.976 5.096 4.120 -0.000 0.000 0.316 188 V C -0.198 175.907 176.094 0.019 0.000 1.104 188 V CA -0.124 62.184 62.300 0.014 0.000 1.006 188 V CB 1.948 33.779 31.823 0.014 0.000 1.058 188 V HN 1.303 nan 8.190 nan 0.000 0.440 189 S N 0.988 116.702 115.700 0.022 0.000 2.533 189 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 189 S C -0.379 174.236 174.600 0.024 0.000 1.143 189 S CA -0.364 57.851 58.200 0.025 0.000 0.891 189 S CB 1.965 65.177 63.200 0.021 0.000 1.105 189 S HN 1.193 nan 8.310 nan 0.000 0.468 190 S N 1.978 117.692 115.700 0.024 0.000 2.573 190 S HA 0.507 4.976 4.470 -0.000 0.000 0.277 190 S C 0.001 174.593 174.600 -0.012 0.000 1.346 190 S CA -0.244 57.959 58.200 0.005 0.000 1.034 190 S CB 0.681 63.861 63.200 -0.034 0.000 0.879 190 S HN 0.835 nan 8.310 nan 0.000 0.528 191 c N 1.893 120.487 118.600 -0.010 0.000 3.316 191 c HA 0.578 5.148 4.570 -0.000 0.000 0.360 191 c C -1.102 172.983 174.090 -0.008 0.000 1.560 191 c CA -0.915 55.411 56.329 -0.006 0.000 1.229 191 c CB 0.659 43.171 42.510 0.004 0.000 1.823 191 c HN 0.846 nan 8.230 nan 0.000 0.440 192 M N 2.216 121.814 119.600 -0.003 0.000 2.269 192 M HA 0.404 4.884 4.480 -0.000 0.000 0.350 192 M C 1.196 177.494 176.300 -0.003 0.000 1.429 192 M CA 2.110 57.408 55.300 -0.004 0.000 1.063 192 M CB 0.097 32.697 32.600 0.000 0.000 1.841 192 M HN 1.124 nan 8.290 nan 0.000 0.455 193 G N 1.591 110.388 108.800 -0.004 0.000 2.201 193 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.212 193 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.212 193 G C 0.650 175.548 174.900 -0.003 0.000 0.994 193 G CA 0.017 45.115 45.100 -0.003 0.000 0.644 193 G HN 0.649 nan 8.290 nan 0.000 0.508 194 D N 0.938 121.335 120.400 -0.005 0.000 2.323 194 D HA 0.172 4.811 4.640 -0.000 0.000 0.209 194 D C 1.457 177.755 176.300 -0.002 0.000 0.973 194 D CA 0.715 54.714 54.000 -0.002 0.000 0.874 194 D CB 0.060 40.859 40.800 -0.001 0.000 0.930 194 D HN 0.335 nan 8.370 nan 0.000 0.521 195 S N -0.635 115.058 115.700 -0.012 0.000 2.599 195 S HA 0.215 4.685 4.470 -0.000 0.000 0.303 195 S C 1.553 176.157 174.600 0.006 0.000 1.267 195 S CA 1.005 59.198 58.200 -0.011 0.000 1.055 195 S CB 0.659 63.855 63.200 -0.007 0.000 0.790 195 S HN 0.504 nan 8.310 nan 0.000 0.500 196 G N 2.428 111.237 108.800 0.016 0.000 2.268 196 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.240 196 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.240 196 G C 0.453 175.376 174.900 0.040 0.000 1.010 196 G CA 0.083 45.201 45.100 0.031 0.000 0.618 196 G HN 1.145 nan 8.290 nan 0.000 0.516 197 G N 0.974 109.797 108.800 0.039 0.000 2.616 197 G HA2 0.604 4.564 3.960 -0.000 0.000 0.268 197 G HA3 0.604 4.564 3.960 -0.000 0.000 0.268 197 G C -1.891 173.047 174.900 0.063 0.000 1.213 197 G CA -0.195 44.928 45.100 0.039 0.000 0.926 197 G HN 0.383 nan 8.290 nan 0.000 0.523 198 P HA 0.326 nan 4.420 nan 0.000 0.281 198 P C -1.092 176.215 177.300 0.012 0.000 1.249 198 P CA -0.566 62.551 63.100 0.029 0.000 0.810 198 P CB 1.951 33.647 31.700 -0.006 0.000 1.008 199 L N 4.103 125.309 121.223 -0.027 0.000 2.342 199 L HA 0.431 4.771 4.340 -0.000 0.000 0.276 199 L C -0.712 176.122 176.870 -0.059 0.000 0.997 199 L CA -0.791 53.959 54.840 -0.150 0.000 0.838 199 L CB 1.213 43.008 42.059 -0.440 0.000 1.224 199 L HN 0.220 nan 8.230 nan 0.000 0.416 200 V N 1.544 121.456 119.914 -0.002 0.000 2.815 200 V HA 0.838 4.958 4.120 -0.000 0.000 0.314 200 V C -0.361 175.902 176.094 0.282 0.000 1.064 200 V CA -0.655 61.730 62.300 0.142 0.000 0.952 200 V CB 1.396 33.325 31.823 0.176 0.000 1.020 200 V HN 0.853 nan 8.190 nan 0.000 0.439 201 C N 2.178 121.652 119.300 0.290 0.000 2.797 201 C HA 0.590 5.050 4.460 -0.000 0.000 0.306 201 C C -0.120 174.872 174.990 0.004 0.000 1.207 201 C CA -0.937 58.189 59.018 0.180 0.000 1.507 201 C CB 1.775 29.540 27.740 0.041 0.000 2.028 201 C HN 1.057 nan 8.230 nan 0.000 0.475 202 K N 1.592 121.786 120.400 -0.343 0.000 2.297 202 K HA 0.382 4.702 4.320 -0.000 0.000 0.286 202 K C -0.507 175.925 176.600 -0.281 0.000 1.053 202 K CA 0.043 55.983 56.287 -0.578 0.000 0.940 202 K CB 0.448 32.412 32.500 -0.894 0.000 1.019 202 K HN 0.600 nan 8.250 nan 0.000 0.475 203 K N 3.984 124.261 120.400 -0.205 0.000 2.604 203 K HA 0.198 4.517 4.320 -0.000 0.000 0.247 203 K C -1.030 175.497 176.600 -0.123 0.000 0.956 203 K CA -0.348 55.865 56.287 -0.123 0.000 0.896 203 K CB 0.519 32.978 32.500 -0.068 0.000 1.131 203 K HN 0.627 nan 8.250 nan 0.000 0.440 204 N N 3.521 122.149 118.700 -0.120 0.000 2.780 204 N HA -0.176 4.563 4.740 -0.000 0.000 0.248 204 N C 0.435 175.872 175.510 -0.123 0.000 1.102 204 N CA 1.472 54.462 53.050 -0.100 0.000 0.697 204 N CB -1.252 37.195 38.487 -0.067 0.000 1.028 204 N HN 1.103 nan 8.380 nan 0.000 0.554 205 G N -2.078 106.610 108.800 -0.185 0.000 2.184 205 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.264 205 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.264 205 G C 0.166 174.918 174.900 -0.246 0.000 0.975 205 G CA 0.936 45.908 45.100 -0.212 0.000 0.642 205 G HN 1.256 nan 8.290 nan 0.000 0.536 206 A N -0.665 122.023 122.820 -0.219 0.000 2.337 206 A HA 0.673 4.993 4.320 -0.000 0.000 0.329 206 A C -0.304 177.168 177.584 -0.188 0.000 1.146 206 A CA -0.671 51.282 52.037 -0.139 0.000 0.800 206 A CB 0.746 19.719 19.000 -0.044 0.000 1.220 206 A HN 0.574 nan 8.150 nan 0.000 0.472 207 W N 1.507 122.800 121.300 -0.011 0.000 2.304 207 W HA 0.442 5.103 4.660 0.002 0.000 0.313 207 W C 0.120 176.632 176.519 -0.013 0.000 1.323 207 W CA 0.545 57.881 57.345 -0.014 0.000 1.223 207 W CB 1.351 30.802 29.460 -0.014 0.000 1.237 207 W HN 0.564 nan 8.180 nan 0.000 0.535 208 T N 4.775 119.450 114.554 0.202 0.000 2.807 208 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 208 T C -0.862 173.906 174.700 0.114 0.000 0.993 208 T CA -0.798 61.369 62.100 0.112 0.000 0.970 208 T CB 1.067 69.961 68.868 0.044 0.000 0.950 208 T HN 0.142 nan 8.240 nan 0.000 0.441 209 L N 5.017 126.290 121.223 0.084 0.000 2.456 209 L HA 0.242 4.581 4.340 -0.000 0.000 0.277 209 L C 0.716 177.615 176.870 0.047 0.000 1.124 209 L CA 0.615 55.493 54.840 0.063 0.000 0.880 209 L CB 0.249 42.342 42.059 0.056 0.000 1.192 209 L HN 0.590 nan 8.230 nan 0.000 0.463 210 V N 4.169 124.100 119.914 0.029 0.000 3.379 210 V HA 0.475 4.595 4.120 -0.000 0.000 0.249 210 V C 0.921 177.019 176.094 0.008 0.000 1.184 210 V CA 0.685 62.992 62.300 0.011 0.000 1.106 210 V CB 0.270 32.087 31.823 -0.011 0.000 0.826 210 V HN 0.865 nan 8.190 nan 0.000 0.465 211 G N -0.525 108.277 108.800 0.002 0.000 2.704 211 G HA2 0.703 4.662 3.960 -0.000 0.000 0.293 211 G HA3 0.703 4.662 3.960 -0.000 0.000 0.293 211 G C -1.724 173.252 174.900 0.127 0.000 1.421 211 G CA -0.478 44.657 45.100 0.058 0.000 0.870 211 G HN 0.007 nan 8.290 nan 0.000 0.492 212 I N 0.949 121.639 120.570 0.200 0.000 2.466 212 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 212 I C 0.067 176.301 176.117 0.196 0.000 1.026 212 I CA -1.061 60.340 61.300 0.168 0.000 1.078 212 I CB 2.328 40.392 38.000 0.108 0.000 1.249 212 I HN 0.160 nan 8.210 nan 0.000 0.429 213 V N 5.390 125.403 119.914 0.165 0.000 2.509 213 V HA -0.038 4.082 4.120 -0.000 0.000 0.297 213 V C 0.819 176.829 176.094 -0.139 0.000 1.014 213 V CA 0.863 63.115 62.300 -0.081 0.000 1.127 213 V CB 0.861 32.666 31.823 -0.030 0.000 0.925 213 V HN 0.969 nan 8.190 nan 0.000 0.480 214 S N 5.010 120.535 115.700 -0.291 0.000 3.334 214 S HA 0.360 4.830 4.470 -0.000 0.000 0.224 214 S C -0.092 174.483 174.600 -0.041 0.000 0.959 214 S CA -0.033 58.098 58.200 -0.115 0.000 0.815 214 S CB 0.542 63.705 63.200 -0.063 0.000 0.861 214 S HN 0.871 nan 8.310 nan 0.000 0.596 215 W N -0.040 121.074 121.300 -0.310 0.000 2.988 215 W HA 0.640 5.299 4.660 -0.001 0.000 0.355 215 W C -0.351 175.946 176.519 -0.369 0.000 1.233 215 W CA -0.484 56.683 57.345 -0.298 0.000 1.176 215 W CB 0.341 29.632 29.460 -0.282 0.000 1.477 215 W HN 0.571 nan 8.180 nan 0.000 0.582 216 G N 0.262 109.037 108.800 -0.042 0.000 2.428 216 G HA2 0.353 4.313 3.960 -0.000 0.000 0.305 216 G HA3 0.353 4.313 3.960 -0.000 0.000 0.305 216 G C -1.091 173.822 174.900 0.022 0.000 1.260 216 G CA -0.238 44.732 45.100 -0.218 0.000 0.853 216 G HN 0.902 nan 8.290 nan 0.000 0.480 217 S N -0.335 115.495 115.700 0.216 0.000 2.593 217 S HA 0.223 4.693 4.470 -0.000 0.000 0.300 217 S C 1.868 176.565 174.600 0.161 0.000 1.267 217 S CA 0.940 59.334 58.200 0.323 0.000 1.065 217 S CB 0.598 63.989 63.200 0.318 0.000 0.807 217 S HN 1.888 nan 8.310 nan 0.000 0.499 218 S N 2.573 118.357 115.700 0.141 0.000 2.507 218 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 218 S C 1.241 175.881 174.600 0.067 0.000 0.988 218 S CA 0.829 59.077 58.200 0.080 0.000 0.944 218 S CB -0.757 62.482 63.200 0.065 0.000 0.762 218 S HN 0.984 nan 8.310 nan 0.000 0.526 219 T N -2.465 112.137 114.554 0.081 0.000 3.176 219 T HA 0.307 4.657 4.350 -0.000 0.000 0.263 219 T C 0.612 175.345 174.700 0.055 0.000 1.021 219 T CA 0.027 62.163 62.100 0.059 0.000 0.905 219 T CB -1.316 67.587 68.868 0.059 0.000 1.057 219 T HN 0.457 nan 8.240 nan 0.000 0.558 220 c N 1.672 120.307 118.600 0.059 0.000 4.268 220 c HA -0.166 4.403 4.570 -0.000 0.000 0.299 220 c C 1.129 175.249 174.090 0.050 0.000 1.429 220 c CA 0.292 56.648 56.329 0.046 0.000 2.018 220 c CB -3.376 39.150 42.510 0.027 0.000 1.277 220 c HN 0.911 nan 8.230 nan 0.000 0.767 221 S N 1.015 116.757 115.700 0.071 0.000 2.563 221 S HA 0.248 4.718 4.470 -0.000 0.000 0.294 221 S C 1.461 176.086 174.600 0.042 0.000 1.279 221 S CA 0.784 59.020 58.200 0.059 0.000 1.069 221 S CB 0.702 63.947 63.200 0.074 0.000 0.828 221 S HN 1.006 nan 8.310 nan 0.000 0.497 222 T N 1.396 115.967 114.554 0.027 0.000 3.148 222 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 222 T C 1.241 175.944 174.700 0.005 0.000 1.134 222 T CA 0.534 62.643 62.100 0.016 0.000 1.051 222 T CB -0.328 68.549 68.868 0.015 0.000 0.959 222 T HN 0.607 nan 8.240 nan 0.000 0.525 223 S N 0.647 116.351 115.700 0.007 0.000 2.523 223 S HA 0.195 4.665 4.470 -0.000 0.000 0.217 223 S C 0.894 175.463 174.600 -0.051 0.000 0.996 223 S CA -0.285 57.915 58.200 0.000 0.000 0.921 223 S CB -0.092 63.124 63.200 0.028 0.000 0.829 223 S HN 0.726 nan 8.310 nan 0.000 0.495 224 T N 0.327 114.834 114.554 -0.079 0.000 2.918 224 T HA 0.681 5.031 4.350 -0.000 0.000 0.286 224 T C -3.448 171.136 174.700 -0.194 0.000 1.026 224 T CA -2.545 59.420 62.100 -0.226 0.000 1.031 224 T CB 1.370 70.204 68.868 -0.057 0.000 1.046 224 T HN -0.147 nan 8.240 nan 0.000 0.479 225 P HA 0.400 nan 4.420 nan 0.000 0.275 225 P C 0.206 177.541 177.300 0.058 0.000 1.228 225 P CA -0.165 62.863 63.100 -0.120 0.000 0.786 225 P CB 0.430 32.016 31.700 -0.190 0.000 0.927 226 G N 1.238 110.022 108.800 -0.027 0.000 2.448 226 G HA2 0.495 4.455 3.960 -0.000 0.000 0.285 226 G HA3 0.495 4.455 3.960 -0.000 0.000 0.285 226 G C -0.925 173.718 174.900 -0.429 0.000 1.176 226 G CA -0.381 44.575 45.100 -0.240 0.000 0.852 226 G HN 0.349 nan 8.290 nan 0.000 0.530 227 V N 1.233 120.588 119.914 -0.932 0.000 2.555 227 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 227 V C -1.095 174.423 176.094 -0.961 0.000 1.038 227 V CA -0.689 61.035 62.300 -0.959 0.000 0.887 227 V CB 1.273 32.015 31.823 -1.802 0.000 0.991 227 V HN 0.652 nan 8.190 nan 0.000 0.434 228 Y N 1.312 121.433 120.300 -0.299 0.000 2.462 228 Y HA 0.704 5.253 4.550 -0.001 0.000 0.346 228 Y C 0.491 176.342 175.900 -0.082 0.000 0.976 228 Y CA -0.821 57.189 58.100 -0.150 0.000 1.044 228 Y CB 1.861 40.262 38.460 -0.100 0.000 1.230 228 Y HN 0.756 nan 8.280 nan 0.000 0.455 229 A N 3.345 126.217 122.820 0.087 0.000 2.520 229 A HA 0.227 4.547 4.320 -0.000 0.000 0.245 229 A C 0.285 177.925 177.584 0.093 0.000 1.072 229 A CA -0.361 51.724 52.037 0.079 0.000 0.761 229 A CB 0.014 19.057 19.000 0.071 0.000 1.004 229 A HN 0.811 nan 8.150 nan 0.000 0.499 230 R N 3.498 124.043 120.500 0.075 0.000 2.220 230 R HA 0.300 4.640 4.340 -0.000 0.000 0.340 230 R C 0.385 176.725 176.300 0.067 0.000 1.076 230 R CA -0.361 55.779 56.100 0.067 0.000 0.920 230 R CB 0.361 30.695 30.300 0.056 0.000 1.062 230 R HN 0.559 nan 8.270 nan 0.000 0.469 231 V N 3.357 123.312 119.914 0.069 0.000 2.427 231 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 231 V C 2.207 178.347 176.094 0.076 0.000 1.051 231 V CA 1.999 64.347 62.300 0.081 0.000 1.048 231 V CB -0.331 31.537 31.823 0.075 0.000 0.666 231 V HN 0.818 nan 8.190 nan 0.000 0.456 232 T N 0.023 114.612 114.554 0.058 0.000 2.849 232 T HA -0.174 4.175 4.350 -0.000 0.000 0.270 232 T C 1.811 176.545 174.700 0.057 0.000 1.066 232 T CA 1.555 63.685 62.100 0.051 0.000 1.130 232 T CB -0.229 68.662 68.868 0.038 0.000 0.864 232 T HN 0.574 nan 8.240 nan 0.000 0.481 233 A N 0.027 122.881 122.820 0.058 0.000 2.119 233 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 233 A C 1.616 179.241 177.584 0.069 0.000 1.152 233 A CA 0.753 52.822 52.037 0.054 0.000 0.708 233 A CB 0.009 19.035 19.000 0.043 0.000 0.805 233 A HN 0.429 nan 8.150 nan 0.000 0.460 234 L N -1.723 119.560 121.223 0.099 0.000 2.920 234 L HA 0.184 4.524 4.340 -0.000 0.000 0.257 234 L C 1.908 178.919 176.870 0.235 0.000 1.150 234 L CA 0.566 55.502 54.840 0.161 0.000 0.959 234 L CB -0.299 41.856 42.059 0.161 0.000 1.321 234 L HN 0.207 nan 8.230 nan 0.000 0.555 235 V N 0.817 120.823 119.914 0.153 0.000 2.759 235 V HA -0.186 3.934 4.120 -0.000 0.000 0.256 235 V C 2.067 178.224 176.094 0.105 0.000 1.080 235 V CA 1.435 63.809 62.300 0.123 0.000 1.101 235 V CB -0.067 31.801 31.823 0.076 0.000 0.698 235 V HN 0.462 nan 8.190 nan 0.000 0.477 236 N N -0.928 117.843 118.700 0.120 0.000 2.300 236 N HA -0.150 4.590 4.740 -0.000 0.000 0.179 236 N C 1.318 176.900 175.510 0.121 0.000 1.016 236 N CA 1.489 54.594 53.050 0.093 0.000 0.876 236 N CB -0.431 38.109 38.487 0.088 0.000 0.979 236 N HN 0.799 nan 8.380 nan 0.000 0.432 237 W N 1.912 123.219 121.300 0.012 0.000 2.358 237 W HA -0.089 4.571 4.660 -0.001 0.000 0.303 237 W C 1.759 178.285 176.519 0.011 0.000 1.208 237 W CA 0.849 58.201 57.345 0.011 0.000 1.274 237 W CB -0.452 29.016 29.460 0.013 0.000 1.138 237 W HN -0.239 nan 8.180 nan 0.000 0.515 238 V N 1.513 121.327 119.914 -0.167 0.000 2.255 238 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 238 V C 2.666 178.582 176.094 -0.297 0.000 1.051 238 V CA 2.390 64.462 62.300 -0.381 0.000 1.018 238 V CB -1.072 30.716 31.823 -0.059 0.000 0.641 238 V HN 0.234 nan 8.190 nan 0.000 0.445 239 Q N -0.420 119.294 119.800 -0.142 0.000 2.124 239 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 239 Q C 2.216 178.138 176.000 -0.130 0.000 0.977 239 Q CA 1.872 57.612 55.803 -0.105 0.000 0.850 239 Q CB -0.438 28.272 28.738 -0.046 0.000 0.901 239 Q HN 0.753 nan 8.270 nan 0.000 0.429 240 Q N 0.105 119.817 119.800 -0.146 0.000 2.079 240 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 240 Q C 1.647 177.529 176.000 -0.197 0.000 0.974 240 Q CA 1.573 57.298 55.803 -0.129 0.000 0.840 240 Q CB 0.172 28.864 28.738 -0.076 0.000 0.898 240 Q HN 0.326 nan 8.270 nan 0.000 0.430 241 T N 1.756 116.089 114.554 -0.369 0.000 2.788 241 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 241 T C 1.851 176.410 174.700 -0.235 0.000 1.044 241 T CA 1.090 62.965 62.100 -0.375 0.000 1.139 241 T CB -0.125 68.330 68.868 -0.688 0.000 0.867 241 T HN 0.251 nan 8.240 nan 0.000 0.454 242 L N 0.755 121.849 121.223 -0.216 0.000 2.027 242 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 242 L C 3.102 179.915 176.870 -0.094 0.000 1.074 242 L CA 1.316 56.074 54.840 -0.136 0.000 0.745 242 L CB -0.792 41.200 42.059 -0.113 0.000 0.898 242 L HN 0.235 nan 8.230 nan 0.000 0.433 243 A N -0.006 122.762 122.820 -0.087 0.000 1.969 243 A HA -0.041 4.278 4.320 -0.000 0.000 0.218 243 A C 2.424 179.977 177.584 -0.051 0.000 1.169 243 A CA 1.624 53.626 52.037 -0.058 0.000 0.635 243 A CB -0.471 18.499 19.000 -0.050 0.000 0.810 243 A HN 0.403 nan 8.150 nan 0.000 0.445 244 A N -1.007 121.775 122.820 -0.062 0.000 2.081 244 A HA 0.159 4.479 4.320 -0.000 0.000 0.214 244 A C 1.079 178.638 177.584 -0.042 0.000 1.158 244 A CA 0.257 52.266 52.037 -0.046 0.000 0.724 244 A CB -0.066 18.907 19.000 -0.045 0.000 0.826 244 A HN 0.530 nan 8.150 nan 0.000 0.463 245 N N 0.000 118.667 118.700 -0.055 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 245 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667