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 1ca0_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 0.000 177.587 177.584 0.004 0.000 1.274 149 A CA 0.000 52.041 52.037 0.006 0.000 0.836 149 A CB 0.000 19.004 19.000 0.006 0.000 0.831 150 N N 0.925 119.627 118.700 0.004 0.000 2.476 150 N HA 0.489 5.228 4.740 -0.001 0.000 0.257 150 N C -0.717 174.794 175.510 0.002 0.000 0.970 150 N CA 0.475 53.527 53.050 0.003 0.000 0.938 150 N CB 1.319 39.807 38.487 0.002 0.000 1.144 150 N HN 0.087 nan 8.380 nan 0.000 0.500 151 T N 4.209 118.764 114.554 0.001 0.000 2.749 151 T HA 0.466 4.816 4.350 -0.001 0.000 0.287 151 T C -2.386 172.313 174.700 -0.001 0.000 0.970 151 T CA -1.483 60.617 62.100 0.000 0.000 0.980 151 T CB 0.402 69.271 68.868 0.001 0.000 0.924 151 T HN 0.443 nan 8.240 nan 0.000 0.456 152 P HA 0.429 nan 4.420 nan 0.000 0.278 152 P C -0.345 176.953 177.300 -0.004 0.000 1.238 152 P CA -0.347 62.751 63.100 -0.003 0.000 0.794 152 P CB 1.354 33.051 31.700 -0.004 0.000 0.955 153 D N 0.323 120.720 120.400 -0.004 0.000 2.216 153 D HA 0.027 4.666 4.640 -0.001 0.000 0.208 153 D C 0.543 176.840 176.300 -0.006 0.000 0.960 153 D CA 0.945 54.943 54.000 -0.004 0.000 0.861 153 D CB 0.153 40.952 40.800 -0.003 0.000 0.985 153 D HN 0.308 nan 8.370 nan 0.000 0.493 154 R N 0.760 121.255 120.500 -0.007 0.000 2.349 154 R HA 0.356 4.696 4.340 -0.001 0.000 0.299 154 R C -0.583 175.710 176.300 -0.012 0.000 1.027 154 R CA -1.025 55.069 56.100 -0.009 0.000 0.958 154 R CB 1.403 31.698 30.300 -0.009 0.000 1.047 154 R HN 0.027 nan 8.270 nan 0.000 0.468 155 L N 2.934 124.148 121.223 -0.016 0.000 2.540 155 L HA -0.082 4.257 4.340 -0.001 0.000 0.276 155 L C -0.290 176.565 176.870 -0.024 0.000 1.212 155 L CA 1.102 55.929 54.840 -0.022 0.000 0.893 155 L CB 0.350 42.392 42.059 -0.029 0.000 1.138 155 L HN 0.444 nan 8.230 nan 0.000 0.491 156 Q N 4.613 124.398 119.800 -0.024 0.000 2.257 156 Q HA 0.465 4.804 4.340 -0.001 0.000 0.262 156 Q C -1.025 174.954 176.000 -0.035 0.000 0.997 156 Q CA -0.557 55.232 55.803 -0.024 0.000 0.873 156 Q CB 2.007 30.736 28.738 -0.014 0.000 1.312 156 Q HN 0.762 nan 8.270 nan 0.000 0.450 157 Q N -0.840 118.937 119.800 -0.038 0.000 2.456 157 Q HA 0.904 5.244 4.340 -0.001 0.000 0.283 157 Q C -1.660 174.317 176.000 -0.038 0.000 1.084 157 Q CA -1.251 54.519 55.803 -0.055 0.000 0.801 157 Q CB 2.315 31.005 28.738 -0.081 0.000 1.434 157 Q HN 0.530 nan 8.270 nan 0.000 0.419 158 A N 0.954 123.750 122.820 -0.040 0.000 2.513 158 A HA 0.558 4.878 4.320 -0.001 0.000 0.296 158 A C -1.110 176.461 177.584 -0.022 0.000 1.052 158 A CA -0.582 51.443 52.037 -0.020 0.000 0.714 158 A CB 2.100 21.098 19.000 -0.004 0.000 1.279 158 A HN 0.600 nan 8.150 nan 0.000 0.397 159 S N 1.551 117.247 115.700 -0.007 0.000 2.545 159 S HA 0.751 5.220 4.470 -0.001 0.000 0.275 159 S C -0.252 174.348 174.600 -0.001 0.000 1.299 159 S CA -0.146 58.057 58.200 0.006 0.000 1.048 159 S CB -0.145 63.070 63.200 0.024 0.000 0.938 159 S HN 1.584 nan 8.310 nan 0.000 0.496 160 L N 2.988 124.205 121.223 -0.010 0.000 2.506 160 L HA 0.796 5.136 4.340 -0.001 0.000 0.257 160 L C -2.906 173.948 176.870 -0.027 0.000 0.964 160 L CA -1.799 53.029 54.840 -0.019 0.000 0.836 160 L CB 2.035 44.077 42.059 -0.027 0.000 1.384 160 L HN 0.409 nan 8.230 nan 0.000 0.410 161 P HA 0.412 nan 4.420 nan 0.000 0.286 161 P C -0.896 176.383 177.300 -0.034 0.000 1.261 161 P CA -0.516 62.571 63.100 -0.020 0.000 0.821 161 P CB 1.909 33.603 31.700 -0.009 0.000 1.013 162 L N 2.043 123.246 121.223 -0.033 0.000 2.417 162 L HA 0.347 4.687 4.340 -0.001 0.000 0.268 162 L C 0.506 177.369 176.870 -0.012 0.000 1.158 162 L CA -0.530 54.288 54.840 -0.036 0.000 0.819 162 L CB 0.222 42.261 42.059 -0.032 0.000 1.112 162 L HN 0.263 nan 8.230 nan 0.000 0.458 163 L N 1.337 122.560 121.223 0.000 0.000 2.341 163 L HA 0.405 4.745 4.340 -0.001 0.000 0.267 163 L C 0.172 177.057 176.870 0.025 0.000 1.009 163 L CA -0.499 54.351 54.840 0.017 0.000 0.819 163 L CB 2.000 44.077 42.059 0.031 0.000 1.323 163 L HN 0.534 nan 8.230 nan 0.000 0.425 164 S N 0.424 116.141 115.700 0.029 0.000 2.579 164 S HA 0.092 4.562 4.470 -0.001 0.000 0.275 164 S C 1.036 175.666 174.600 0.050 0.000 1.345 164 S CA -0.411 57.809 58.200 0.034 0.000 1.031 164 S CB 0.563 63.781 63.200 0.030 0.000 0.892 164 S HN 0.654 nan 8.310 nan 0.000 0.529 165 N N 2.287 121.017 118.700 0.051 0.000 2.120 165 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 165 N C 1.721 177.277 175.510 0.077 0.000 1.024 165 N CA 1.813 54.903 53.050 0.067 0.000 0.852 165 N CB -1.015 37.508 38.487 0.059 0.000 1.003 165 N HN 0.694 nan 8.380 nan 0.000 0.424 166 T N 1.173 115.764 114.554 0.061 0.000 2.652 166 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 166 T C 1.693 176.433 174.700 0.066 0.000 1.039 166 T CA 1.059 63.194 62.100 0.059 0.000 1.153 166 T CB -0.432 68.461 68.868 0.043 0.000 0.863 166 T HN 0.370 nan 8.240 nan 0.000 0.428 167 N N 0.359 119.094 118.700 0.059 0.000 2.104 167 N HA -0.164 4.576 4.740 -0.001 0.000 0.190 167 N C 2.245 177.807 175.510 0.086 0.000 1.024 167 N CA 1.475 54.560 53.050 0.058 0.000 0.853 167 N CB -0.381 38.132 38.487 0.043 0.000 1.008 167 N HN 0.412 nan 8.380 nan 0.000 0.424 168 c N 1.315 119.981 118.600 0.110 0.000 2.446 168 c HA 0.046 4.616 4.570 -0.001 0.000 0.277 168 c C 2.497 176.732 174.090 0.243 0.000 1.275 168 c CA 0.705 57.142 56.329 0.180 0.000 1.727 168 c CB -0.857 41.761 42.510 0.179 0.000 2.010 168 c HN 0.414 nan 8.230 nan 0.000 0.486 169 K N 0.369 120.884 120.400 0.191 0.000 2.280 169 K HA -0.101 4.218 4.320 -0.001 0.000 0.202 169 K C 1.987 178.671 176.600 0.139 0.000 1.047 169 K CA 1.102 57.504 56.287 0.192 0.000 0.942 169 K CB -0.103 32.480 32.500 0.137 0.000 0.739 169 K HN 0.552 nan 8.250 nan 0.000 0.457 170 K N -0.561 119.902 120.400 0.105 0.000 2.360 170 K HA -0.203 4.117 4.320 -0.001 0.000 0.201 170 K C 1.492 178.114 176.600 0.038 0.000 1.046 170 K CA 1.301 57.624 56.287 0.060 0.000 0.940 170 K CB -0.023 32.508 32.500 0.053 0.000 0.748 170 K HN 0.242 nan 8.250 nan 0.000 0.465 171 Y N -1.731 118.522 120.300 -0.078 0.000 2.594 171 Y HA 0.046 4.596 4.550 -0.001 0.000 0.283 171 Y C 0.974 176.724 175.900 -0.251 0.000 1.140 171 Y CA 0.160 58.106 58.100 -0.256 0.000 1.261 171 Y CB 0.203 38.380 38.460 -0.471 0.000 1.358 171 Y HN -0.017 nan 8.280 nan 0.000 0.513 172 W N 1.229 122.707 121.300 0.297 0.000 3.197 172 W HA 0.352 5.012 4.660 -0.000 0.000 0.274 172 W C 1.659 178.274 176.519 0.160 0.000 1.297 172 W CA 0.645 58.153 57.345 0.271 0.000 1.662 172 W CB -0.120 29.538 29.460 0.330 0.000 1.106 172 W HN 0.398 nan 8.180 nan 0.000 0.663 173 G N 1.476 110.445 108.800 0.281 0.000 2.614 173 G HA2 -0.495 3.465 3.960 -0.001 0.000 0.303 173 G HA3 -0.495 3.465 3.960 -0.001 0.000 0.303 173 G C 1.013 176.029 174.900 0.193 0.000 1.270 173 G CA 1.727 46.935 45.100 0.180 0.000 0.988 173 G HN 0.297 nan 8.290 nan 0.000 0.551 174 T N -0.929 113.709 114.554 0.139 0.000 3.155 174 T HA 0.129 4.478 4.350 -0.001 0.000 0.264 174 T C 1.860 176.638 174.700 0.130 0.000 1.160 174 T CA 1.792 63.959 62.100 0.112 0.000 1.075 174 T CB -0.081 68.828 68.868 0.069 0.000 0.921 174 T HN 0.659 nan 8.240 nan 0.000 0.533 175 K N 0.386 120.906 120.400 0.201 0.000 2.097 175 K HA 0.079 4.399 4.320 -0.001 0.000 0.205 175 K C 0.499 177.253 176.600 0.256 0.000 1.050 175 K CA 0.450 56.856 56.287 0.199 0.000 0.938 175 K CB -0.099 32.600 32.500 0.331 0.000 0.718 175 K HN 0.368 nan 8.250 nan 0.000 0.442 176 I N 3.228 123.968 120.570 0.283 0.000 2.578 176 I HA -0.030 4.140 4.170 -0.001 0.000 0.286 176 I C 0.406 176.611 176.117 0.147 0.000 1.126 176 I CA 0.432 61.866 61.300 0.223 0.000 1.380 176 I CB -0.045 38.071 38.000 0.193 0.000 1.408 176 I HN -0.020 nan 8.210 nan 0.000 0.532 177 K N 5.414 125.891 120.400 0.128 0.000 2.168 177 K HA 0.211 4.531 4.320 -0.001 0.000 0.239 177 K C 1.184 177.823 176.600 0.065 0.000 0.999 177 K CA -0.621 55.714 56.287 0.079 0.000 0.900 177 K CB 0.962 33.496 32.500 0.055 0.000 1.111 177 K HN 0.524 nan 8.250 nan 0.000 0.452 178 D N 0.083 120.510 120.400 0.046 0.000 2.190 178 D HA -0.184 4.455 4.640 -0.001 0.000 0.200 178 D C 0.560 176.881 176.300 0.036 0.000 0.992 178 D CA 1.207 55.230 54.000 0.038 0.000 0.854 178 D CB 0.123 40.940 40.800 0.029 0.000 0.936 178 D HN 0.385 nan 8.370 nan 0.000 0.462 179 A N 0.047 122.887 122.820 0.032 0.000 2.640 179 A HA 0.393 4.713 4.320 -0.001 0.000 0.282 179 A C 0.608 178.217 177.584 0.042 0.000 1.357 179 A CA -0.406 51.647 52.037 0.028 0.000 0.946 179 A CB -0.383 18.619 19.000 0.004 0.000 1.065 179 A HN 0.184 nan 8.150 nan 0.000 0.541 180 M N -0.151 119.481 119.600 0.053 0.000 2.530 180 M HA 0.585 5.064 4.480 -0.001 0.000 0.307 180 M C -0.959 175.366 176.300 0.042 0.000 1.161 180 M CA -0.339 54.993 55.300 0.054 0.000 0.903 180 M CB 2.568 35.213 32.600 0.075 0.000 1.711 180 M HN 0.277 nan 8.290 nan 0.000 0.451 181 I N 1.152 121.747 120.570 0.042 0.000 2.582 181 I HA 0.561 4.731 4.170 -0.001 0.000 0.292 181 I C -1.403 174.747 176.117 0.054 0.000 1.066 181 I CA -0.485 60.838 61.300 0.039 0.000 1.053 181 I CB 1.495 39.511 38.000 0.027 0.000 1.241 181 I HN 0.769 nan 8.210 nan 0.000 0.421 182 c N 6.222 124.846 118.600 0.041 0.000 2.391 182 c HA 0.984 5.554 4.570 -0.001 0.000 0.339 182 c C 0.289 174.405 174.090 0.043 0.000 1.205 182 c CA -0.257 56.109 56.329 0.061 0.000 1.937 182 c CB 0.471 43.017 42.510 0.061 0.000 2.341 182 c HN 0.850 nan 8.230 nan 0.000 0.516 183 A N 1.721 124.589 122.820 0.081 0.000 2.606 183 A HA 0.962 5.282 4.320 -0.001 0.000 0.293 183 A C -0.042 177.589 177.584 0.077 0.000 1.082 183 A CA 0.411 52.444 52.037 -0.007 0.000 0.685 183 A CB 0.892 19.746 19.000 -0.243 0.000 1.284 183 A HN 2.517 nan 8.150 nan 0.000 0.408 184 G N -0.124 108.692 108.800 0.027 0.000 2.516 184 G HA2 0.459 4.419 3.960 -0.001 0.000 0.220 184 G HA3 0.459 4.419 3.960 -0.001 0.000 0.220 184 G C 0.917 175.824 174.900 0.013 0.000 1.165 184 G CA 1.720 46.844 45.100 0.039 0.000 1.013 184 G HN 2.674 nan 8.290 nan 0.000 0.590 185 A N -2.003 120.816 122.820 -0.001 0.000 2.816 185 A HA 0.079 4.399 4.320 -0.001 0.000 0.270 185 A C 1.633 179.201 177.584 -0.028 0.000 1.413 185 A CA 2.846 54.859 52.037 -0.039 0.000 0.866 185 A CB -2.155 16.812 19.000 -0.055 0.000 1.032 185 A HN 2.649 nan 8.150 nan 0.000 0.642 186 S N -2.685 113.008 115.700 -0.013 0.000 2.749 186 S HA 0.526 4.995 4.470 -0.001 0.000 0.246 186 S C 1.534 176.130 174.600 -0.006 0.000 1.023 186 S CA 0.976 59.171 58.200 -0.009 0.000 1.012 186 S CB 0.384 63.581 63.200 -0.004 0.000 0.942 186 S HN 2.425 nan 8.310 nan 0.000 0.531 187 G N 0.397 109.192 108.800 -0.007 0.000 2.192 187 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.193 187 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.193 187 G C -0.060 174.840 174.900 0.001 0.000 0.999 187 G CA 0.011 45.108 45.100 -0.004 0.000 0.659 187 G HN 1.632 nan 8.290 nan 0.000 0.503 188 V N -2.955 116.961 119.914 0.004 0.000 3.159 188 V HA 0.978 5.098 4.120 -0.001 0.000 0.308 188 V C -0.435 175.670 176.094 0.019 0.000 1.190 188 V CA -0.206 62.100 62.300 0.011 0.000 1.037 188 V CB 1.799 33.630 31.823 0.013 0.000 1.060 188 V HN 1.499 nan 8.190 nan 0.000 0.437 189 S N 0.768 116.482 115.700 0.023 0.000 2.543 189 S HA 0.626 5.095 4.470 -0.001 0.000 0.273 189 S C -0.469 174.147 174.600 0.028 0.000 1.152 189 S CA -0.236 57.981 58.200 0.029 0.000 0.910 189 S CB 1.961 65.169 63.200 0.014 0.000 1.105 189 S HN 1.267 nan 8.310 nan 0.000 0.465 190 S N 2.056 117.776 115.700 0.033 0.000 2.584 190 S HA 0.581 5.050 4.470 -0.001 0.000 0.270 190 S C -0.078 174.511 174.600 -0.019 0.000 1.346 190 S CA -0.248 57.958 58.200 0.011 0.000 1.018 190 S CB 0.787 63.967 63.200 -0.033 0.000 0.899 190 S HN 0.840 nan 8.310 nan 0.000 0.542 191 c N 1.965 120.556 118.600 -0.016 0.000 3.336 191 c HA 0.486 5.056 4.570 -0.001 0.000 0.339 191 c C -0.627 173.456 174.090 -0.011 0.000 1.468 191 c CA -1.033 55.290 56.329 -0.010 0.000 1.287 191 c CB 0.865 43.376 42.510 0.001 0.000 1.682 191 c HN 0.897 nan 8.230 nan 0.000 0.451 192 M N 2.213 121.812 119.600 -0.003 0.000 2.274 192 M HA 0.200 4.680 4.480 -0.001 0.000 0.377 192 M C 1.355 177.654 176.300 -0.003 0.000 1.428 192 M CA 2.147 57.446 55.300 -0.002 0.000 0.907 192 M CB -0.428 32.174 32.600 0.003 0.000 1.974 192 M HN 1.177 nan 8.290 nan 0.000 0.479 193 G N 2.274 111.071 108.800 -0.005 0.000 2.213 193 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.226 193 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.226 193 G C 0.425 175.323 174.900 -0.004 0.000 0.992 193 G CA 0.078 45.176 45.100 -0.003 0.000 0.632 193 G HN 0.697 nan 8.290 nan 0.000 0.511 194 D N 0.876 121.271 120.400 -0.007 0.000 2.305 194 D HA 0.182 4.822 4.640 -0.001 0.000 0.206 194 D C 1.438 177.735 176.300 -0.006 0.000 0.974 194 D CA 0.709 54.706 54.000 -0.004 0.000 0.871 194 D CB 0.070 40.868 40.800 -0.003 0.000 0.947 194 D HN 0.334 nan 8.370 nan 0.000 0.516 195 S N -0.588 115.102 115.700 -0.017 0.000 2.573 195 S HA 0.234 4.704 4.470 -0.001 0.000 0.297 195 S C 1.549 176.151 174.600 0.003 0.000 1.280 195 S CA 0.977 59.167 58.200 -0.017 0.000 1.061 195 S CB 0.744 63.936 63.200 -0.014 0.000 0.812 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.408 111.215 108.800 0.012 0.000 2.284 196 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.247 196 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.247 196 G C 0.501 175.423 174.900 0.037 0.000 1.012 196 G CA 0.135 45.252 45.100 0.027 0.000 0.618 196 G HN 1.158 nan 8.290 nan 0.000 0.521 197 G N 1.145 109.966 108.800 0.035 0.000 2.684 197 G HA2 0.534 4.493 3.960 -0.001 0.000 0.255 197 G HA3 0.534 4.493 3.960 -0.001 0.000 0.255 197 G C -1.743 173.193 174.900 0.060 0.000 1.219 197 G CA 0.043 45.165 45.100 0.037 0.000 0.901 197 G HN 0.446 nan 8.290 nan 0.000 0.548 198 P HA 0.325 nan 4.420 nan 0.000 0.284 198 P C -1.093 176.215 177.300 0.014 0.000 1.258 198 P CA -0.598 62.520 63.100 0.029 0.000 0.824 198 P CB 2.000 33.695 31.700 -0.009 0.000 1.038 199 L N 4.222 125.438 121.223 -0.011 0.000 2.401 199 L HA 0.347 4.687 4.340 -0.001 0.000 0.263 199 L C -0.812 176.025 176.870 -0.055 0.000 1.004 199 L CA -0.873 53.894 54.840 -0.123 0.000 0.881 199 L CB 0.769 42.624 42.059 -0.340 0.000 1.219 199 L HN 0.163 nan 8.230 nan 0.000 0.441 200 V N 1.143 121.047 119.914 -0.016 0.000 2.630 200 V HA 0.793 4.913 4.120 -0.001 0.000 0.305 200 V C -0.212 176.076 176.094 0.323 0.000 1.046 200 V CA -0.554 61.829 62.300 0.138 0.000 0.934 200 V CB 1.218 33.126 31.823 0.142 0.000 1.003 200 V HN 0.788 nan 8.190 nan 0.000 0.451 201 C N 4.235 123.727 119.300 0.320 0.000 2.482 201 C HA 0.567 5.027 4.460 -0.001 0.000 0.317 201 C C 0.127 175.146 174.990 0.047 0.000 1.197 201 C CA -1.176 57.966 59.018 0.205 0.000 1.432 201 C CB 1.354 29.132 27.740 0.063 0.000 2.062 201 C HN 1.061 nan 8.230 nan 0.000 0.471 202 K N 2.067 122.271 120.400 -0.325 0.000 2.167 202 K HA 0.186 4.505 4.320 -0.001 0.000 0.275 202 K C -0.074 176.361 176.600 -0.276 0.000 1.103 202 K CA -0.046 55.926 56.287 -0.524 0.000 0.963 202 K CB 0.564 32.395 32.500 -1.114 0.000 1.243 202 K HN 0.592 nan 8.250 nan 0.000 0.407 203 K N 3.764 124.075 120.400 -0.149 0.000 2.312 203 K HA -0.001 4.318 4.320 -0.001 0.000 0.287 203 K C -0.709 175.830 176.600 -0.103 0.000 1.062 203 K CA 0.054 56.282 56.287 -0.097 0.000 0.934 203 K CB 0.151 32.623 32.500 -0.046 0.000 1.027 203 K HN 0.857 nan 8.250 nan 0.000 0.478 204 N N 3.025 121.667 118.700 -0.097 0.000 2.735 204 N HA -0.228 4.511 4.740 -0.001 0.000 0.248 204 N C 0.407 175.852 175.510 -0.109 0.000 1.083 204 N CA 0.765 53.764 53.050 -0.084 0.000 0.703 204 N CB -1.037 37.417 38.487 -0.056 0.000 1.005 204 N HN 1.032 nan 8.380 nan 0.000 0.550 205 G N -2.229 106.473 108.800 -0.163 0.000 2.162 205 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.260 205 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.260 205 G C 0.085 174.844 174.900 -0.235 0.000 0.976 205 G CA 0.493 45.475 45.100 -0.198 0.000 0.655 205 G HN 1.065 nan 8.290 nan 0.000 0.533 206 A N -0.822 121.866 122.820 -0.221 0.000 2.371 206 A HA 0.668 4.988 4.320 -0.001 0.000 0.311 206 A C -0.352 177.129 177.584 -0.172 0.000 1.068 206 A CA -0.774 51.166 52.037 -0.162 0.000 0.744 206 A CB 0.828 19.802 19.000 -0.045 0.000 1.239 206 A HN 0.652 nan 8.150 nan 0.000 0.435 207 W N 1.939 123.235 121.300 -0.008 0.000 2.469 207 W HA 0.381 5.040 4.660 -0.001 0.000 0.321 207 W C 0.174 176.689 176.519 -0.008 0.000 1.415 207 W CA 0.598 57.937 57.345 -0.010 0.000 1.308 207 W CB 0.913 30.367 29.460 -0.009 0.000 1.368 207 W HN 0.551 nan 8.180 nan 0.000 0.546 208 T N 5.021 119.704 114.554 0.215 0.000 2.779 208 T HA 0.223 4.573 4.350 -0.001 0.000 0.280 208 T C -0.579 174.196 174.700 0.125 0.000 0.987 208 T CA -0.811 61.365 62.100 0.127 0.000 0.966 208 T CB 0.914 69.818 68.868 0.060 0.000 0.933 208 T HN 0.162 nan 8.240 nan 0.000 0.442 209 L N 5.687 126.967 121.223 0.096 0.000 2.600 209 L HA 0.156 4.496 4.340 -0.001 0.000 0.278 209 L C 0.859 177.764 176.870 0.058 0.000 1.139 209 L CA 0.609 55.493 54.840 0.073 0.000 0.933 209 L CB -0.112 41.987 42.059 0.066 0.000 1.266 209 L HN 0.581 nan 8.230 nan 0.000 0.471 210 V N 4.122 124.061 119.914 0.043 0.000 3.125 210 V HA 0.410 4.530 4.120 -0.001 0.000 0.249 210 V C 1.094 177.198 176.094 0.017 0.000 1.113 210 V CA 0.776 63.090 62.300 0.024 0.000 1.106 210 V CB -0.117 31.709 31.823 0.005 0.000 0.768 210 V HN 0.842 nan 8.190 nan 0.000 0.468 211 G N -0.555 108.251 108.800 0.009 0.000 2.690 211 G HA2 0.713 4.673 3.960 -0.001 0.000 0.293 211 G HA3 0.713 4.673 3.960 -0.001 0.000 0.293 211 G C -1.627 173.341 174.900 0.113 0.000 1.399 211 G CA -0.552 44.577 45.100 0.049 0.000 0.890 211 G HN 0.036 nan 8.290 nan 0.000 0.485 212 I N 0.905 121.583 120.570 0.180 0.000 2.436 212 I HA 0.255 4.425 4.170 -0.001 0.000 0.289 212 I C 0.117 176.350 176.117 0.194 0.000 1.010 212 I CA -1.089 60.307 61.300 0.161 0.000 1.098 212 I CB 2.286 40.342 38.000 0.094 0.000 1.266 212 I HN 0.147 nan 8.210 nan 0.000 0.434 213 V N 5.285 125.300 119.914 0.167 0.000 2.509 213 V HA -0.046 4.074 4.120 -0.001 0.000 0.297 213 V C 0.788 176.805 176.094 -0.128 0.000 1.014 213 V CA 0.796 63.055 62.300 -0.067 0.000 1.127 213 V CB 0.602 32.408 31.823 -0.027 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 5.129 120.670 115.700 -0.265 0.000 3.386 214 S HA 0.394 4.863 4.470 -0.001 0.000 0.181 214 S C -0.059 174.528 174.600 -0.021 0.000 0.763 214 S CA -0.032 58.115 58.200 -0.089 0.000 0.847 214 S CB 0.585 63.788 63.200 0.004 0.000 0.980 214 S HN 0.868 nan 8.310 nan 0.000 0.676 215 W N 0.264 121.380 121.300 -0.307 0.000 3.039 215 W HA 0.686 5.346 4.660 -0.001 0.000 0.354 215 W C -0.072 176.241 176.519 -0.343 0.000 1.206 215 W CA -0.358 56.815 57.345 -0.287 0.000 1.134 215 W CB 0.297 29.595 29.460 -0.271 0.000 1.493 215 W HN 0.722 nan 8.180 nan 0.000 0.591 216 G N 0.326 109.100 108.800 -0.044 0.000 2.441 216 G HA2 0.249 4.208 3.960 -0.001 0.000 0.225 216 G HA3 0.249 4.208 3.960 -0.001 0.000 0.225 216 G C -1.198 173.838 174.900 0.227 0.000 1.200 216 G CA -0.177 44.792 45.100 -0.219 0.000 0.947 216 G HN 0.817 nan 8.290 nan 0.000 0.484 217 S N 0.242 116.152 115.700 0.351 0.000 2.515 217 S HA 0.350 4.820 4.470 -0.001 0.000 0.285 217 S C 1.587 176.320 174.600 0.221 0.000 1.265 217 S CA 0.764 59.191 58.200 0.379 0.000 1.079 217 S CB 0.648 63.975 63.200 0.212 0.000 0.877 217 S HN 0.912 nan 8.310 nan 0.000 0.493 218 S N 3.401 119.235 115.700 0.225 0.000 2.465 218 S HA -0.084 4.386 4.470 -0.001 0.000 0.241 218 S C 1.677 176.333 174.600 0.094 0.000 1.000 218 S CA 1.455 59.738 58.200 0.138 0.000 0.964 218 S CB -0.366 62.910 63.200 0.126 0.000 0.763 218 S HN 0.989 nan 8.310 nan 0.000 0.512 219 T N -2.381 112.231 114.554 0.096 0.000 3.105 219 T HA 0.222 4.571 4.350 -0.001 0.000 0.253 219 T C 0.647 175.378 174.700 0.051 0.000 1.047 219 T CA -0.029 62.109 62.100 0.063 0.000 0.944 219 T CB -0.808 68.095 68.868 0.058 0.000 1.016 219 T HN 0.285 nan 8.240 nan 0.000 0.544 220 c N 2.009 120.643 118.600 0.058 0.000 4.350 220 c HA -0.145 4.425 4.570 -0.001 0.000 0.302 220 c C 0.960 175.066 174.090 0.027 0.000 1.390 220 c CA 0.172 56.523 56.329 0.037 0.000 2.016 220 c CB -3.291 39.232 42.510 0.023 0.000 1.271 220 c HN 0.867 nan 8.230 nan 0.000 0.760 221 S N 0.890 116.608 115.700 0.030 0.000 2.525 221 S HA 0.303 4.773 4.470 -0.001 0.000 0.285 221 S C 1.487 176.079 174.600 -0.014 0.000 1.283 221 S CA 0.680 58.882 58.200 0.004 0.000 1.072 221 S CB 0.768 63.961 63.200 -0.012 0.000 0.867 221 S HN 0.983 nan 8.310 nan 0.000 0.492 222 T N 1.434 115.980 114.554 -0.013 0.000 3.160 222 T HA 0.004 4.354 4.350 -0.001 0.000 0.257 222 T C 1.322 176.003 174.700 -0.032 0.000 1.147 222 T CA 0.704 62.795 62.100 -0.014 0.000 1.064 222 T CB -0.361 68.504 68.868 -0.006 0.000 0.949 222 T HN 0.636 nan 8.240 nan 0.000 0.526 223 S N 0.448 116.113 115.700 -0.057 0.000 2.523 223 S HA 0.193 4.663 4.470 -0.001 0.000 0.217 223 S C 0.833 175.331 174.600 -0.171 0.000 0.996 223 S CA -0.301 57.849 58.200 -0.083 0.000 0.921 223 S CB -0.167 62.996 63.200 -0.062 0.000 0.829 223 S HN 0.685 nan 8.310 nan 0.000 0.495 224 T N 0.499 114.914 114.554 -0.231 0.000 2.925 224 T HA 0.643 4.992 4.350 -0.001 0.000 0.285 224 T C -3.344 171.225 174.700 -0.219 0.000 1.021 224 T CA -2.492 59.318 62.100 -0.482 0.000 1.042 224 T CB 1.041 69.475 68.868 -0.723 0.000 1.037 224 T HN -0.145 nan 8.240 nan 0.000 0.481 225 P HA 0.314 nan 4.420 nan 0.000 0.268 225 P C 0.211 177.614 177.300 0.172 0.000 1.204 225 P CA 0.038 63.192 63.100 0.090 0.000 0.768 225 P CB 0.266 32.088 31.700 0.203 0.000 0.842 226 G N 2.020 110.858 108.800 0.063 0.000 2.348 226 G HA2 0.477 4.437 3.960 -0.001 0.000 0.312 226 G HA3 0.477 4.437 3.960 -0.001 0.000 0.312 226 G C -0.907 173.860 174.900 -0.221 0.000 1.126 226 G CA -0.378 44.669 45.100 -0.090 0.000 0.865 226 G HN 0.331 nan 8.290 nan 0.000 0.474 227 V N 2.572 122.045 119.914 -0.735 0.000 2.370 227 V HA 0.432 4.551 4.120 -0.001 0.000 0.283 227 V C -0.930 174.747 176.094 -0.695 0.000 1.023 227 V CA -0.629 61.196 62.300 -0.793 0.000 0.857 227 V CB 0.497 31.300 31.823 -1.699 0.000 0.985 227 V HN 0.619 nan 8.190 nan 0.000 0.443 228 Y N 1.833 121.972 120.300 -0.269 0.000 2.524 228 Y HA 0.730 5.279 4.550 -0.001 0.000 0.344 228 Y C 0.528 176.380 175.900 -0.079 0.000 1.012 228 Y CA -1.084 56.933 58.100 -0.138 0.000 1.068 228 Y CB 1.662 40.068 38.460 -0.090 0.000 1.249 228 Y HN 0.687 nan 8.280 nan 0.000 0.468 229 A N 2.546 125.433 122.820 0.111 0.000 2.492 229 A HA 0.303 4.622 4.320 -0.001 0.000 0.254 229 A C 0.287 177.920 177.584 0.081 0.000 1.091 229 A CA -0.481 51.601 52.037 0.075 0.000 0.768 229 A CB -0.077 18.953 19.000 0.050 0.000 1.028 229 A HN 0.810 nan 8.150 nan 0.000 0.498 230 R N 3.266 123.802 120.500 0.060 0.000 2.288 230 R HA 0.273 4.613 4.340 -0.001 0.000 0.330 230 R C 0.422 176.754 176.300 0.054 0.000 1.069 230 R CA -0.318 55.813 56.100 0.052 0.000 0.941 230 R CB 0.331 30.657 30.300 0.043 0.000 0.998 230 R HN 0.536 nan 8.270 nan 0.000 0.452 231 V N 3.336 123.285 119.914 0.059 0.000 2.515 231 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 231 V C 2.294 178.430 176.094 0.069 0.000 1.058 231 V CA 2.252 64.595 62.300 0.071 0.000 1.064 231 V CB -0.520 31.347 31.823 0.072 0.000 0.675 231 V HN 0.973 nan 8.190 nan 0.000 0.461 232 T N -0.716 113.870 114.554 0.053 0.000 2.803 232 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 232 T C 1.807 176.540 174.700 0.055 0.000 1.052 232 T CA 1.462 63.592 62.100 0.049 0.000 1.136 232 T CB -0.421 68.469 68.868 0.036 0.000 0.864 232 T HN 0.482 nan 8.240 nan 0.000 0.467 233 A N 0.439 123.291 122.820 0.053 0.000 2.119 233 A HA 0.392 4.712 4.320 -0.001 0.000 0.216 233 A C 1.880 179.504 177.584 0.066 0.000 1.152 233 A CA 0.508 52.575 52.037 0.051 0.000 0.708 233 A CB -0.226 18.796 19.000 0.037 0.000 0.805 233 A HN 0.444 nan 8.150 nan 0.000 0.460 234 L N -1.829 119.447 121.223 0.089 0.000 2.817 234 L HA 0.180 4.520 4.340 -0.001 0.000 0.248 234 L C 2.029 179.038 176.870 0.231 0.000 1.133 234 L CA 0.484 55.411 54.840 0.144 0.000 0.935 234 L CB -0.470 41.652 42.059 0.104 0.000 1.266 234 L HN 0.180 nan 8.230 nan 0.000 0.535 235 V N 0.879 120.885 119.914 0.154 0.000 2.332 235 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 235 V C 2.246 178.412 176.094 0.119 0.000 1.055 235 V CA 2.015 64.393 62.300 0.130 0.000 1.038 235 V CB -0.059 31.813 31.823 0.082 0.000 0.651 235 V HN 0.484 nan 8.190 nan 0.000 0.450 236 N N -0.864 117.907 118.700 0.118 0.000 2.166 236 N HA -0.210 4.530 4.740 -0.001 0.000 0.186 236 N C 1.288 176.861 175.510 0.105 0.000 1.019 236 N CA 1.840 54.944 53.050 0.089 0.000 0.856 236 N CB -0.615 37.921 38.487 0.081 0.000 0.993 236 N HN 0.828 nan 8.380 nan 0.000 0.426 237 W N 1.525 122.833 121.300 0.012 0.000 2.358 237 W HA -0.125 4.536 4.660 0.000 0.000 0.303 237 W C 1.822 178.348 176.519 0.011 0.000 1.208 237 W CA 0.999 58.350 57.345 0.011 0.000 1.274 237 W CB -0.481 28.987 29.460 0.013 0.000 1.138 237 W HN -0.206 nan 8.180 nan 0.000 0.515 238 V N 1.371 121.280 119.914 -0.008 0.000 2.255 238 V HA -0.376 3.744 4.120 -0.001 0.000 0.247 238 V C 2.671 178.606 176.094 -0.264 0.000 1.051 238 V CA 2.350 64.508 62.300 -0.236 0.000 1.018 238 V CB -1.085 30.768 31.823 0.049 0.000 0.641 238 V HN 0.219 nan 8.190 nan 0.000 0.445 239 Q N -0.528 119.198 119.800 -0.124 0.000 2.061 239 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 239 Q C 2.249 178.163 176.000 -0.143 0.000 0.984 239 Q CA 1.766 57.508 55.803 -0.102 0.000 0.846 239 Q CB -0.542 28.170 28.738 -0.043 0.000 0.902 239 Q HN 0.618 nan 8.270 nan 0.000 0.421 240 Q N -0.313 119.388 119.800 -0.164 0.000 2.170 240 Q HA -0.077 4.263 4.340 -0.001 0.000 0.203 240 Q C 2.009 177.866 176.000 -0.239 0.000 0.976 240 Q CA 1.722 57.427 55.803 -0.164 0.000 0.858 240 Q CB -0.296 28.368 28.738 -0.123 0.000 0.907 240 Q HN 0.380 nan 8.270 nan 0.000 0.433 241 T N 0.196 114.502 114.554 -0.412 0.000 2.812 241 T HA -0.014 4.335 4.350 -0.001 0.000 0.264 241 T C 1.659 176.206 174.700 -0.254 0.000 1.042 241 T CA 0.802 62.646 62.100 -0.426 0.000 1.140 241 T CB -0.138 68.261 68.868 -0.780 0.000 0.870 241 T HN 0.185 nan 8.240 nan 0.000 0.445 242 L N 0.952 122.041 121.223 -0.223 0.000 2.083 242 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 242 L C 2.878 179.688 176.870 -0.100 0.000 1.083 242 L CA 1.125 55.883 54.840 -0.136 0.000 0.752 242 L CB -0.701 41.293 42.059 -0.108 0.000 0.899 242 L HN 0.222 nan 8.230 nan 0.000 0.433 243 A N -0.421 122.338 122.820 -0.102 0.000 2.239 243 A HA 0.251 4.570 4.320 -0.001 0.000 0.209 243 A C 1.892 179.437 177.584 -0.065 0.000 1.171 243 A CA 1.233 53.227 52.037 -0.072 0.000 0.768 243 A CB -0.313 18.649 19.000 -0.063 0.000 0.790 243 A HN 0.402 nan 8.150 nan 0.000 0.478 244 A N -1.235 121.538 122.820 -0.080 0.000 2.600 244 A HA 0.378 4.698 4.320 -0.001 0.000 0.252 244 A C 0.312 177.862 177.584 -0.057 0.000 1.200 244 A CA -0.367 51.633 52.037 -0.062 0.000 0.981 244 A CB 0.381 19.343 19.000 -0.064 0.000 1.207 244 A HN 0.376 nan 8.150 nan 0.000 0.577 245 N N 0.000 118.660 118.700 -0.066 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.018 53.050 -0.054 0.000 0.885 245 N CB 0.000 38.448 38.487 -0.066 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667