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 1cbw_1_H 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 0.000 177.586 177.584 0.003 0.000 1.274 149 A CA 0.000 52.039 52.037 0.004 0.000 0.836 149 A CB 0.000 19.003 19.000 0.006 0.000 0.831 150 N N 0.983 119.684 118.700 0.002 0.000 2.272 150 N HA 0.702 5.444 4.740 0.003 0.000 0.305 150 N C 0.323 175.834 175.510 0.001 0.000 1.103 150 N CA 0.572 53.623 53.050 0.002 0.000 0.791 150 N CB 1.796 40.284 38.487 0.001 0.000 1.356 150 N HN 0.660 nan 8.380 nan 0.000 0.486 151 T N 0.459 115.013 114.554 0.001 0.000 2.906 151 T HA 0.261 4.612 4.350 0.003 0.000 0.320 151 T C -2.026 172.674 174.700 -0.001 0.000 1.088 151 T CA -0.859 61.241 62.100 -0.000 0.000 1.120 151 T CB 0.143 69.011 68.868 -0.001 0.000 1.000 151 T HN 0.424 nan 8.240 nan 0.000 0.550 152 P HA 0.312 nan 4.420 nan 0.000 0.274 152 P C -0.366 176.932 177.300 -0.004 0.000 1.237 152 P CA -0.385 62.713 63.100 -0.003 0.000 0.793 152 P CB 0.816 32.513 31.700 -0.004 0.000 0.977 153 D N -0.299 120.098 120.400 -0.004 0.000 2.216 153 D HA -0.005 4.636 4.640 0.003 0.000 0.208 153 D C 0.471 176.767 176.300 -0.007 0.000 0.960 153 D CA 0.881 54.878 54.000 -0.005 0.000 0.861 153 D CB -0.099 40.698 40.800 -0.004 0.000 0.985 153 D HN 0.284 nan 8.370 nan 0.000 0.493 154 R N 1.140 121.636 120.500 -0.007 0.000 2.234 154 R HA 0.290 4.632 4.340 0.003 0.000 0.324 154 R C -0.392 175.900 176.300 -0.013 0.000 1.054 154 R CA -0.869 55.224 56.100 -0.010 0.000 0.912 154 R CB 1.025 31.319 30.300 -0.009 0.000 1.030 154 R HN 0.072 nan 8.270 nan 0.000 0.455 155 L N 3.050 124.263 121.223 -0.017 0.000 2.628 155 L HA -0.170 4.171 4.340 0.003 0.000 0.292 155 L C -0.069 176.787 176.870 -0.024 0.000 1.250 155 L CA 1.310 56.137 54.840 -0.022 0.000 0.892 155 L CB 0.296 42.338 42.059 -0.030 0.000 1.138 155 L HN 0.497 nan 8.230 nan 0.000 0.502 156 Q N 3.966 123.752 119.800 -0.024 0.000 2.306 156 Q HA 0.546 4.888 4.340 0.003 0.000 0.269 156 Q C -1.099 174.881 176.000 -0.033 0.000 1.053 156 Q CA -0.643 55.146 55.803 -0.023 0.000 0.879 156 Q CB 1.953 30.683 28.738 -0.014 0.000 1.344 156 Q HN 0.752 nan 8.270 nan 0.000 0.464 157 Q N -1.280 118.500 119.800 -0.033 0.000 2.462 157 Q HA 0.882 5.224 4.340 0.003 0.000 0.285 157 Q C -1.846 174.138 176.000 -0.028 0.000 1.035 157 Q CA -1.155 54.621 55.803 -0.045 0.000 0.799 157 Q CB 2.208 30.906 28.738 -0.066 0.000 1.452 157 Q HN 0.565 nan 8.270 nan 0.000 0.404 158 A N 1.030 123.834 122.820 -0.027 0.000 2.540 158 A HA 0.666 4.988 4.320 0.003 0.000 0.297 158 A C -1.239 176.340 177.584 -0.008 0.000 1.056 158 A CA -0.748 51.283 52.037 -0.010 0.000 0.700 158 A CB 2.068 21.070 19.000 0.003 0.000 1.280 158 A HN 0.637 nan 8.150 nan 0.000 0.398 159 S N 2.196 117.898 115.700 0.004 0.000 2.438 159 S HA 0.712 5.184 4.470 0.003 0.000 0.293 159 S C -0.170 174.436 174.600 0.010 0.000 1.141 159 S CA -0.566 57.644 58.200 0.016 0.000 1.080 159 S CB 0.444 63.663 63.200 0.031 0.000 0.978 159 S HN 1.147 nan 8.310 nan 0.000 0.479 160 L N 0.408 121.632 121.223 0.002 0.000 2.409 160 L HA 0.809 5.151 4.340 0.003 0.000 0.262 160 L C -2.911 173.949 176.870 -0.017 0.000 0.992 160 L CA -2.310 52.526 54.840 -0.006 0.000 0.817 160 L CB 1.609 43.666 42.059 -0.004 0.000 1.350 160 L HN 0.305 nan 8.230 nan 0.000 0.411 161 P HA 0.314 nan 4.420 nan 0.000 0.278 161 P C -0.796 176.486 177.300 -0.030 0.000 1.238 161 P CA -0.440 62.651 63.100 -0.016 0.000 0.794 161 P CB 1.680 33.376 31.700 -0.007 0.000 0.955 162 L N 2.423 123.626 121.223 -0.032 0.000 2.395 162 L HA 0.337 4.678 4.340 0.003 0.000 0.269 162 L C 0.522 177.383 176.870 -0.015 0.000 1.133 162 L CA -0.544 54.272 54.840 -0.040 0.000 0.812 162 L CB 0.492 42.529 42.059 -0.037 0.000 1.125 162 L HN 0.323 nan 8.230 nan 0.000 0.452 163 L N 1.416 122.636 121.223 -0.005 0.000 2.319 163 L HA 0.386 4.728 4.340 0.003 0.000 0.267 163 L C 0.182 177.064 176.870 0.020 0.000 1.011 163 L CA -0.676 54.172 54.840 0.013 0.000 0.818 163 L CB 2.252 44.328 42.059 0.028 0.000 1.316 163 L HN 0.617 nan 8.230 nan 0.000 0.432 164 S N -0.265 115.450 115.700 0.025 0.000 2.528 164 S HA 0.110 4.582 4.470 0.003 0.000 0.277 164 S C 0.666 175.292 174.600 0.045 0.000 1.297 164 S CA -0.692 57.526 58.200 0.029 0.000 1.052 164 S CB 0.911 64.126 63.200 0.026 0.000 0.917 164 S HN 0.591 nan 8.310 nan 0.000 0.492 165 N N 2.720 121.449 118.700 0.048 0.000 2.184 165 N HA -0.119 4.622 4.740 0.003 0.000 0.190 165 N C 1.548 177.103 175.510 0.074 0.000 1.011 165 N CA 1.806 54.894 53.050 0.065 0.000 0.867 165 N CB -0.760 37.763 38.487 0.060 0.000 0.993 165 N HN 0.784 nan 8.380 nan 0.000 0.433 166 T N 0.060 114.649 114.554 0.058 0.000 2.612 166 T HA -0.083 4.268 4.350 0.003 0.000 0.259 166 T C 1.679 176.416 174.700 0.062 0.000 1.065 166 T CA 1.273 63.406 62.100 0.055 0.000 1.167 166 T CB -0.562 68.330 68.868 0.040 0.000 0.863 166 T HN 0.273 nan 8.240 nan 0.000 0.407 167 N N 0.013 118.744 118.700 0.052 0.000 2.132 167 N HA -0.136 4.606 4.740 0.003 0.000 0.191 167 N C 2.011 177.565 175.510 0.074 0.000 1.015 167 N CA 1.176 54.256 53.050 0.050 0.000 0.864 167 N CB -0.433 38.076 38.487 0.037 0.000 1.006 167 N HN 0.416 nan 8.380 nan 0.000 0.430 168 c N 0.950 119.606 118.600 0.093 0.000 2.473 168 c HA -0.001 4.571 4.570 0.003 0.000 0.279 168 c C 2.036 176.243 174.090 0.194 0.000 1.250 168 c CA 0.794 57.211 56.329 0.145 0.000 1.713 168 c CB -0.847 41.749 42.510 0.143 0.000 2.066 168 c HN 0.418 nan 8.230 nan 0.000 0.474 169 K N 0.345 120.843 120.400 0.163 0.000 2.520 169 K HA -0.124 4.197 4.320 0.003 0.000 0.197 169 K C 1.802 178.474 176.600 0.121 0.000 1.043 169 K CA 0.972 57.357 56.287 0.164 0.000 0.944 169 K CB -0.105 32.468 32.500 0.122 0.000 0.770 169 K HN 0.601 nan 8.250 nan 0.000 0.480 170 K N -0.723 119.737 120.400 0.101 0.000 2.439 170 K HA -0.131 4.190 4.320 0.003 0.000 0.197 170 K C 1.184 177.818 176.600 0.055 0.000 1.041 170 K CA 0.873 57.198 56.287 0.063 0.000 0.970 170 K CB 0.131 32.664 32.500 0.056 0.000 0.773 170 K HN 0.237 nan 8.250 nan 0.000 0.479 171 Y N -1.679 118.571 120.300 -0.084 0.000 2.769 171 Y HA 0.056 4.607 4.550 0.001 0.000 0.266 171 Y C 0.679 176.395 175.900 -0.308 0.000 1.091 171 Y CA -0.001 57.937 58.100 -0.270 0.000 1.272 171 Y CB 0.279 38.475 38.460 -0.441 0.000 1.469 171 Y HN -0.042 nan 8.280 nan 0.000 0.475 172 W N 1.789 123.252 121.300 0.272 0.000 3.345 172 W HA 0.327 4.988 4.660 0.001 0.000 0.282 172 W C 1.783 178.379 176.519 0.129 0.000 1.302 172 W CA 0.597 58.079 57.345 0.227 0.000 1.724 172 W CB -0.182 29.483 29.460 0.341 0.000 1.104 172 W HN 0.452 nan 8.180 nan 0.000 0.694 173 G N 1.725 110.650 108.800 0.207 0.000 2.693 173 G HA2 -0.543 3.418 3.960 0.003 0.000 0.354 173 G HA3 -0.543 3.418 3.960 0.003 0.000 0.354 173 G C 1.213 176.214 174.900 0.167 0.000 1.207 173 G CA 2.402 47.583 45.100 0.135 0.000 0.958 173 G HN 0.328 nan 8.290 nan 0.000 0.560 174 T N -1.215 113.420 114.554 0.135 0.000 3.129 174 T HA 0.309 4.660 4.350 0.003 0.000 0.251 174 T C 1.782 176.568 174.700 0.142 0.000 1.117 174 T CA 1.332 63.503 62.100 0.119 0.000 1.034 174 T CB 0.202 69.113 68.868 0.071 0.000 0.968 174 T HN 0.406 nan 8.240 nan 0.000 0.526 175 K N 0.958 121.489 120.400 0.219 0.000 2.365 175 K HA 0.192 4.513 4.320 0.003 0.000 0.199 175 K C 0.791 177.561 176.600 0.283 0.000 1.045 175 K CA 0.086 56.497 56.287 0.206 0.000 0.962 175 K CB -0.147 32.511 32.500 0.262 0.000 0.759 175 K HN 0.415 nan 8.250 nan 0.000 0.469 176 I N 2.879 123.642 120.570 0.323 0.000 2.556 176 I HA 0.002 4.174 4.170 0.003 0.000 0.284 176 I C 0.675 176.897 176.117 0.174 0.000 1.114 176 I CA 0.325 61.789 61.300 0.273 0.000 1.418 176 I CB 0.264 38.397 38.000 0.222 0.000 1.394 176 I HN 0.016 nan 8.210 nan 0.000 0.552 177 K N 4.190 124.681 120.400 0.152 0.000 2.349 177 K HA 0.265 4.586 4.320 0.003 0.000 0.243 177 K C 0.725 177.370 176.600 0.074 0.000 1.058 177 K CA -0.704 55.640 56.287 0.095 0.000 0.871 177 K CB 1.016 33.559 32.500 0.072 0.000 1.337 177 K HN 0.455 nan 8.250 nan 0.000 0.469 178 D N 0.905 121.335 120.400 0.051 0.000 2.192 178 D HA -0.231 4.410 4.640 0.003 0.000 0.189 178 D C 0.865 177.189 176.300 0.040 0.000 1.007 178 D CA 1.859 55.883 54.000 0.040 0.000 0.859 178 D CB -0.388 40.428 40.800 0.027 0.000 0.936 178 D HN 0.499 nan 8.370 nan 0.000 0.447 179 A N -0.257 122.585 122.820 0.037 0.000 2.988 179 A HA 0.491 4.812 4.320 0.003 0.000 0.288 179 A C 0.422 178.038 177.584 0.054 0.000 1.385 179 A CA -0.430 51.627 52.037 0.034 0.000 1.001 179 A CB -0.563 18.441 19.000 0.007 0.000 1.071 179 A HN 0.246 nan 8.150 nan 0.000 0.608 180 M N -0.047 119.593 119.600 0.067 0.000 2.446 180 M HA 0.577 5.059 4.480 0.003 0.000 0.294 180 M C -1.217 175.118 176.300 0.058 0.000 1.158 180 M CA -0.295 55.050 55.300 0.076 0.000 0.899 180 M CB 2.716 35.384 32.600 0.113 0.000 1.687 180 M HN 0.325 nan 8.290 nan 0.000 0.455 181 I N 1.540 122.144 120.570 0.056 0.000 2.619 181 I HA 0.597 4.769 4.170 0.003 0.000 0.292 181 I C -1.371 174.793 176.117 0.079 0.000 1.100 181 I CA -0.434 60.896 61.300 0.051 0.000 1.043 181 I CB 1.446 39.465 38.000 0.032 0.000 1.239 181 I HN 0.785 nan 8.210 nan 0.000 0.420 182 c N 5.755 124.391 118.600 0.060 0.000 2.399 182 c HA 1.020 5.592 4.570 0.003 0.000 0.348 182 c C 0.178 174.313 174.090 0.074 0.000 1.183 182 c CA -0.349 56.033 56.329 0.090 0.000 2.023 182 c CB 0.726 43.273 42.510 0.062 0.000 2.361 182 c HN 0.876 nan 8.230 nan 0.000 0.521 183 A N 0.865 123.764 122.820 0.132 0.000 2.605 183 A HA 0.910 5.232 4.320 0.003 0.000 0.294 183 A C -0.063 177.579 177.584 0.097 0.000 1.062 183 A CA 0.468 52.530 52.037 0.041 0.000 0.682 183 A CB 0.754 19.661 19.000 -0.156 0.000 1.278 183 A HN 2.633 nan 8.150 nan 0.000 0.410 184 G N 0.104 108.926 108.800 0.037 0.000 2.601 184 G HA2 0.462 4.424 3.960 0.003 0.000 0.224 184 G HA3 0.462 4.424 3.960 0.003 0.000 0.224 184 G C 0.899 175.804 174.900 0.008 0.000 1.171 184 G CA 1.914 47.035 45.100 0.034 0.000 1.009 184 G HN 2.691 nan 8.290 nan 0.000 0.589 185 A N -1.981 120.835 122.820 -0.007 0.000 2.945 185 A HA 0.027 4.348 4.320 0.003 0.000 0.263 185 A C 1.519 179.085 177.584 -0.031 0.000 1.293 185 A CA 2.591 54.601 52.037 -0.045 0.000 0.944 185 A CB -2.298 16.661 19.000 -0.068 0.000 1.093 185 A HN 2.590 nan 8.150 nan 0.000 0.786 186 S N -1.413 114.279 115.700 -0.012 0.000 2.519 186 S HA 0.501 4.973 4.470 0.003 0.000 0.245 186 S C 1.578 176.175 174.600 -0.005 0.000 1.152 186 S CA 0.805 59.000 58.200 -0.008 0.000 1.175 186 S CB -0.115 63.084 63.200 -0.002 0.000 0.829 186 S HN 2.380 nan 8.310 nan 0.000 0.472 187 G N 0.190 108.984 108.800 -0.010 0.000 2.148 187 G HA2 -0.243 3.718 3.960 0.003 0.000 0.254 187 G HA3 -0.243 3.718 3.960 0.003 0.000 0.254 187 G C 0.097 174.997 174.900 -0.001 0.000 0.981 187 G CA 0.293 45.390 45.100 -0.006 0.000 0.670 187 G HN 1.721 nan 8.290 nan 0.000 0.528 188 V N -4.080 115.836 119.914 0.003 0.000 3.159 188 V HA 0.971 5.093 4.120 0.003 0.000 0.308 188 V C -0.244 175.859 176.094 0.016 0.000 1.190 188 V CA -0.320 61.986 62.300 0.010 0.000 1.037 188 V CB 1.986 33.818 31.823 0.014 0.000 1.060 188 V HN 1.363 nan 8.190 nan 0.000 0.437 189 S N 0.655 116.367 115.700 0.019 0.000 2.563 189 S HA 0.577 5.049 4.470 0.003 0.000 0.279 189 S C -0.458 174.151 174.600 0.015 0.000 1.155 189 S CA -0.278 57.934 58.200 0.019 0.000 0.928 189 S CB 1.747 64.951 63.200 0.006 0.000 1.107 189 S HN 1.296 nan 8.310 nan 0.000 0.462 190 S N 2.341 118.048 115.700 0.011 0.000 2.573 190 S HA 0.474 4.945 4.470 0.003 0.000 0.277 190 S C 0.195 174.780 174.600 -0.025 0.000 1.346 190 S CA -0.351 57.845 58.200 -0.006 0.000 1.034 190 S CB 0.795 63.962 63.200 -0.055 0.000 0.879 190 S HN 0.853 nan 8.310 nan 0.000 0.528 191 c N 1.792 120.383 118.600 -0.016 0.000 3.311 191 c HA 0.587 5.159 4.570 0.003 0.000 0.366 191 c C -0.679 173.406 174.090 -0.009 0.000 1.694 191 c CA -1.001 55.322 56.329 -0.010 0.000 1.244 191 c CB 0.686 43.197 42.510 0.001 0.000 2.038 191 c HN 0.879 nan 8.230 nan 0.000 0.436 192 M N 2.205 121.804 119.600 -0.001 0.000 2.390 192 M HA 0.347 4.829 4.480 0.003 0.000 0.353 192 M C 1.168 177.467 176.300 -0.001 0.000 1.623 192 M CA 2.262 57.562 55.300 -0.000 0.000 1.065 192 M CB 0.040 32.643 32.600 0.004 0.000 2.025 192 M HN 1.083 nan 8.290 nan 0.000 0.461 193 G N 1.853 110.651 108.800 -0.003 0.000 2.231 193 G HA2 -0.184 3.778 3.960 0.003 0.000 0.206 193 G HA3 -0.184 3.778 3.960 0.003 0.000 0.206 193 G C 0.547 175.445 174.900 -0.002 0.000 0.996 193 G CA -0.032 45.067 45.100 -0.002 0.000 0.645 193 G HN 0.636 nan 8.290 nan 0.000 0.498 194 D N 1.039 121.436 120.400 -0.005 0.000 2.354 194 D HA 0.230 4.871 4.640 0.003 0.000 0.209 194 D C 1.471 177.770 176.300 -0.002 0.000 1.015 194 D CA 0.628 54.627 54.000 -0.001 0.000 0.867 194 D CB 0.210 41.008 40.800 -0.002 0.000 0.933 194 D HN 0.337 nan 8.370 nan 0.000 0.520 195 S N -0.546 115.148 115.700 -0.010 0.000 2.550 195 S HA 0.253 4.724 4.470 0.003 0.000 0.285 195 S C 1.583 176.188 174.600 0.009 0.000 1.326 195 S CA 0.864 59.058 58.200 -0.009 0.000 1.037 195 S CB 0.672 63.868 63.200 -0.007 0.000 0.838 195 S HN 0.462 nan 8.310 nan 0.000 0.519 196 G N 1.342 110.153 108.800 0.018 0.000 2.196 196 G HA2 -0.238 3.724 3.960 0.003 0.000 0.268 196 G HA3 -0.238 3.724 3.960 0.003 0.000 0.268 196 G C 0.509 175.432 174.900 0.039 0.000 0.975 196 G CA 0.462 45.581 45.100 0.032 0.000 0.648 196 G HN 1.087 nan 8.290 nan 0.000 0.538 197 G N 0.121 108.946 108.800 0.042 0.000 2.494 197 G HA2 0.691 4.652 3.960 0.003 0.000 0.270 197 G HA3 0.691 4.652 3.960 0.003 0.000 0.270 197 G C -2.275 172.659 174.900 0.057 0.000 1.423 197 G CA -0.161 44.963 45.100 0.040 0.000 1.055 197 G HN 0.458 nan 8.290 nan 0.000 0.536 198 P HA 0.459 nan 4.420 nan 0.000 0.302 198 P C -1.657 175.649 177.300 0.010 0.000 1.364 198 P CA -0.734 62.384 63.100 0.029 0.000 1.045 198 P CB 2.650 34.347 31.700 -0.005 0.000 1.368 199 L N 3.591 124.800 121.223 -0.024 0.000 2.401 199 L HA 0.370 4.712 4.340 0.003 0.000 0.263 199 L C -0.733 176.101 176.870 -0.060 0.000 1.004 199 L CA -0.859 53.902 54.840 -0.131 0.000 0.881 199 L CB 0.816 42.640 42.059 -0.391 0.000 1.219 199 L HN 0.184 nan 8.230 nan 0.000 0.441 200 V N 1.359 121.269 119.914 -0.007 0.000 2.532 200 V HA 0.810 4.932 4.120 0.003 0.000 0.295 200 V C -0.084 176.177 176.094 0.278 0.000 1.041 200 V CA -0.504 61.872 62.300 0.128 0.000 0.926 200 V CB 1.140 33.047 31.823 0.139 0.000 0.992 200 V HN 0.791 nan 8.190 nan 0.000 0.457 201 C N 3.253 122.720 119.300 0.277 0.000 2.889 201 C HA 0.588 5.049 4.460 0.003 0.000 0.307 201 C C -0.120 174.902 174.990 0.053 0.000 1.251 201 C CA -1.008 58.122 59.018 0.188 0.000 1.593 201 C CB 2.022 29.793 27.740 0.050 0.000 2.104 201 C HN 0.935 nan 8.230 nan 0.000 0.476 202 K N 1.712 121.969 120.400 -0.238 0.000 2.262 202 K HA 0.245 4.567 4.320 0.003 0.000 0.282 202 K C -0.414 176.051 176.600 -0.225 0.000 1.066 202 K CA -0.022 56.012 56.287 -0.422 0.000 0.901 202 K CB 0.922 32.967 32.500 -0.759 0.000 1.089 202 K HN 0.553 nan 8.250 nan 0.000 0.476 203 K N 4.009 124.315 120.400 -0.157 0.000 2.423 203 K HA 0.069 4.391 4.320 0.003 0.000 0.234 203 K C -0.875 175.663 176.600 -0.103 0.000 1.051 203 K CA -0.265 55.964 56.287 -0.098 0.000 1.021 203 K CB 0.052 32.523 32.500 -0.049 0.000 1.474 203 K HN 0.527 nan 8.250 nan 0.000 0.474 204 N N 2.803 121.432 118.700 -0.118 0.000 2.688 204 N HA -0.154 4.587 4.740 0.003 0.000 0.261 204 N C 0.481 175.918 175.510 -0.123 0.000 1.116 204 N CA 1.231 54.219 53.050 -0.103 0.000 0.689 204 N CB -1.298 37.149 38.487 -0.066 0.000 0.882 204 N HN 1.010 nan 8.380 nan 0.000 0.554 205 G N -1.634 107.059 108.800 -0.179 0.000 2.257 205 G HA2 -0.207 3.755 3.960 0.003 0.000 0.267 205 G HA3 -0.207 3.755 3.960 0.003 0.000 0.267 205 G C 0.287 175.035 174.900 -0.254 0.000 0.984 205 G CA 1.062 46.043 45.100 -0.199 0.000 0.626 205 G HN 1.393 nan 8.290 nan 0.000 0.540 206 A N -0.481 122.204 122.820 -0.225 0.000 2.305 206 A HA 0.633 4.954 4.320 0.003 0.000 0.322 206 A C -0.330 177.130 177.584 -0.207 0.000 1.187 206 A CA -0.527 51.420 52.037 -0.149 0.000 0.825 206 A CB 0.533 19.504 19.000 -0.049 0.000 1.164 206 A HN 0.572 nan 8.150 nan 0.000 0.498 207 W N 2.155 123.451 121.300 -0.008 0.000 2.387 207 W HA 0.423 5.085 4.660 0.003 0.000 0.310 207 W C 0.094 176.607 176.519 -0.009 0.000 1.181 207 W CA 0.174 57.512 57.345 -0.011 0.000 1.333 207 W CB 1.317 30.771 29.460 -0.010 0.000 1.286 207 W HN 0.595 nan 8.180 nan 0.000 0.455 208 T N 4.352 119.020 114.554 0.191 0.000 2.867 208 T HA 0.275 4.626 4.350 0.003 0.000 0.282 208 T C -0.667 174.105 174.700 0.119 0.000 1.000 208 T CA -0.785 61.385 62.100 0.116 0.000 1.042 208 T CB 1.197 70.097 68.868 0.054 0.000 0.973 208 T HN 0.141 nan 8.240 nan 0.000 0.465 209 L N 4.793 126.068 121.223 0.086 0.000 2.433 209 L HA 0.242 4.584 4.340 0.003 0.000 0.284 209 L C 0.852 177.751 176.870 0.047 0.000 1.120 209 L CA 0.433 55.312 54.840 0.065 0.000 0.879 209 L CB -0.127 41.967 42.059 0.059 0.000 1.232 209 L HN 0.575 nan 8.230 nan 0.000 0.454 210 V N 4.276 124.207 119.914 0.029 0.000 2.500 210 V HA 0.351 4.472 4.120 0.003 0.000 0.243 210 V C 1.173 177.268 176.094 0.001 0.000 1.039 210 V CA 1.097 63.402 62.300 0.008 0.000 1.053 210 V CB -0.302 31.512 31.823 -0.015 0.000 0.695 210 V HN 0.845 nan 8.190 nan 0.000 0.463 211 G N -1.012 107.778 108.800 -0.017 0.000 2.694 211 G HA2 0.701 4.662 3.960 0.003 0.000 0.290 211 G HA3 0.701 4.662 3.960 0.003 0.000 0.290 211 G C -1.632 173.318 174.900 0.084 0.000 1.386 211 G CA -0.587 44.527 45.100 0.024 0.000 0.872 211 G HN 0.051 nan 8.290 nan 0.000 0.475 212 I N 0.867 121.535 120.570 0.163 0.000 2.436 212 I HA 0.236 4.407 4.170 0.003 0.000 0.289 212 I C 0.159 176.410 176.117 0.224 0.000 1.010 212 I CA -1.003 60.395 61.300 0.164 0.000 1.098 212 I CB 2.201 40.261 38.000 0.100 0.000 1.266 212 I HN 0.130 nan 8.210 nan 0.000 0.434 213 V N 5.437 125.486 119.914 0.226 0.000 2.625 213 V HA -0.102 4.020 4.120 0.003 0.000 0.305 213 V C 0.855 176.890 176.094 -0.099 0.000 1.055 213 V CA 1.006 63.299 62.300 -0.012 0.000 1.209 213 V CB 0.729 32.543 31.823 -0.015 0.000 0.877 213 V HN 0.971 nan 8.190 nan 0.000 0.489 214 S N 4.623 120.172 115.700 -0.252 0.000 3.393 214 S HA 0.401 4.872 4.470 0.003 0.000 0.209 214 S C -0.152 174.449 174.600 0.001 0.000 0.897 214 S CA 0.022 58.178 58.200 -0.073 0.000 0.825 214 S CB 0.543 63.764 63.200 0.035 0.000 0.898 214 S HN 0.877 nan 8.310 nan 0.000 0.615 215 W N 0.003 121.118 121.300 -0.308 0.000 3.003 215 W HA 0.679 5.340 4.660 0.001 0.000 0.362 215 W C -0.189 176.116 176.519 -0.357 0.000 1.213 215 W CA -0.405 56.764 57.345 -0.293 0.000 1.157 215 W CB 0.246 29.532 29.460 -0.289 0.000 1.493 215 W HN 0.634 nan 8.180 nan 0.000 0.589 216 G N 0.239 108.999 108.800 -0.067 0.000 2.336 216 G HA2 0.352 4.313 3.960 0.003 0.000 0.286 216 G HA3 0.352 4.313 3.960 0.003 0.000 0.286 216 G C -0.900 174.111 174.900 0.184 0.000 1.269 216 G CA -0.189 44.803 45.100 -0.180 0.000 0.873 216 G HN 1.043 nan 8.290 nan 0.000 0.494 217 S N -0.468 115.472 115.700 0.399 0.000 2.599 217 S HA 0.208 4.680 4.470 0.003 0.000 0.303 217 S C 1.759 176.506 174.600 0.245 0.000 1.267 217 S CA 1.164 59.617 58.200 0.421 0.000 1.055 217 S CB 0.586 63.929 63.200 0.238 0.000 0.790 217 S HN 2.131 nan 8.310 nan 0.000 0.500 218 S N 2.119 117.962 115.700 0.237 0.000 2.660 218 S HA 0.053 4.525 4.470 0.003 0.000 0.223 218 S C 1.057 175.715 174.600 0.097 0.000 0.963 218 S CA 0.479 58.764 58.200 0.142 0.000 0.932 218 S CB -0.610 62.666 63.200 0.127 0.000 0.775 218 S HN 1.060 nan 8.310 nan 0.000 0.531 219 T N -3.215 111.399 114.554 0.099 0.000 3.231 219 T HA 0.271 4.623 4.350 0.003 0.000 0.292 219 T C 0.532 175.264 174.700 0.053 0.000 1.001 219 T CA 0.180 62.320 62.100 0.066 0.000 0.920 219 T CB -1.283 67.622 68.868 0.063 0.000 1.140 219 T HN 0.468 nan 8.240 nan 0.000 0.525 220 c N 1.571 120.206 118.600 0.057 0.000 4.365 220 c HA -0.153 4.419 4.570 0.003 0.000 0.299 220 c C 1.026 175.134 174.090 0.030 0.000 1.409 220 c CA 0.369 56.720 56.329 0.036 0.000 2.007 220 c CB -3.315 39.208 42.510 0.021 0.000 1.264 220 c HN 0.904 nan 8.230 nan 0.000 0.777 221 S N 0.834 116.557 115.700 0.039 0.000 2.537 221 S HA 0.320 4.792 4.470 0.003 0.000 0.286 221 S C 1.526 176.120 174.600 -0.010 0.000 1.299 221 S CA 0.633 58.842 58.200 0.014 0.000 1.067 221 S CB 0.867 64.074 63.200 0.013 0.000 0.864 221 S HN 0.943 nan 8.310 nan 0.000 0.494 222 T N 1.500 116.045 114.554 -0.014 0.000 3.085 222 T HA -0.030 4.322 4.350 0.003 0.000 0.263 222 T C 1.376 176.052 174.700 -0.040 0.000 1.127 222 T CA 0.918 63.006 62.100 -0.019 0.000 1.103 222 T CB -0.359 68.504 68.868 -0.010 0.000 0.921 222 T HN 0.604 nan 8.240 nan 0.000 0.510 223 S N 0.926 116.587 115.700 -0.065 0.000 2.535 223 S HA 0.178 4.650 4.470 0.003 0.000 0.214 223 S C 0.974 175.467 174.600 -0.179 0.000 0.980 223 S CA -0.141 58.005 58.200 -0.090 0.000 0.907 223 S CB -0.191 62.967 63.200 -0.071 0.000 0.790 223 S HN 0.778 nan 8.310 nan 0.000 0.510 224 T N 1.188 115.603 114.554 -0.231 0.000 2.895 224 T HA 0.556 4.907 4.350 0.003 0.000 0.283 224 T C -3.292 171.301 174.700 -0.178 0.000 1.014 224 T CA -2.505 59.331 62.100 -0.441 0.000 1.037 224 T CB 1.642 70.090 68.868 -0.699 0.000 1.006 224 T HN -0.075 nan 8.240 nan 0.000 0.468 225 P HA 0.280 nan 4.420 nan 0.000 0.276 225 P C 0.521 177.856 177.300 0.058 0.000 1.235 225 P CA -0.005 63.112 63.100 0.028 0.000 0.772 225 P CB 0.631 32.370 31.700 0.065 0.000 0.871 226 G N 2.363 111.164 108.800 0.003 0.000 2.606 226 G HA2 0.405 4.367 3.960 0.003 0.000 0.252 226 G HA3 0.405 4.367 3.960 0.003 0.000 0.252 226 G C -0.660 174.021 174.900 -0.364 0.000 1.206 226 G CA -0.360 44.606 45.100 -0.223 0.000 0.861 226 G HN 0.393 nan 8.290 nan 0.000 0.561 227 V N 0.952 120.360 119.914 -0.844 0.000 2.555 227 V HA 0.527 4.649 4.120 0.003 0.000 0.302 227 V C -1.120 174.469 176.094 -0.842 0.000 1.038 227 V CA -0.586 61.186 62.300 -0.880 0.000 0.887 227 V CB 1.320 32.042 31.823 -1.836 0.000 0.991 227 V HN 0.634 nan 8.190 nan 0.000 0.434 228 Y N 1.394 121.515 120.300 -0.300 0.000 2.512 228 Y HA 0.742 5.294 4.550 0.003 0.000 0.348 228 Y C 0.469 176.325 175.900 -0.074 0.000 0.990 228 Y CA -0.945 57.068 58.100 -0.147 0.000 1.033 228 Y CB 1.769 40.172 38.460 -0.095 0.000 1.259 228 Y HN 0.735 nan 8.280 nan 0.000 0.461 229 A N 2.685 125.577 122.820 0.120 0.000 2.477 229 A HA 0.333 4.655 4.320 0.003 0.000 0.246 229 A C 0.235 177.875 177.584 0.093 0.000 1.078 229 A CA -0.486 51.603 52.037 0.088 0.000 0.770 229 A CB 0.105 19.143 19.000 0.064 0.000 1.011 229 A HN 0.775 nan 8.150 nan 0.000 0.494 230 R N 3.538 124.079 120.500 0.068 0.000 2.230 230 R HA 0.330 4.671 4.340 0.003 0.000 0.337 230 R C 0.094 176.426 176.300 0.052 0.000 1.063 230 R CA -0.419 55.714 56.100 0.055 0.000 0.935 230 R CB 0.344 30.672 30.300 0.046 0.000 1.121 230 R HN 0.502 nan 8.270 nan 0.000 0.486 231 V N 3.153 123.100 119.914 0.056 0.000 2.392 231 V HA -0.262 3.859 4.120 0.003 0.000 0.249 231 V C 2.292 178.425 176.094 0.064 0.000 1.059 231 V CA 2.424 64.764 62.300 0.067 0.000 1.051 231 V CB -0.818 31.046 31.823 0.067 0.000 0.658 231 V HN 0.908 nan 8.190 nan 0.000 0.455 232 T N -1.511 113.073 114.554 0.049 0.000 3.052 232 T HA -0.036 4.316 4.350 0.003 0.000 0.270 232 T C 1.526 176.256 174.700 0.051 0.000 1.147 232 T CA 1.332 63.459 62.100 0.045 0.000 1.089 232 T CB -0.231 68.657 68.868 0.033 0.000 0.875 232 T HN 0.534 nan 8.240 nan 0.000 0.541 233 A N 0.526 123.379 122.820 0.054 0.000 2.108 233 A HA 0.502 4.823 4.320 0.003 0.000 0.206 233 A C 1.846 179.473 177.584 0.072 0.000 1.212 233 A CA -0.068 52.001 52.037 0.053 0.000 0.843 233 A CB 0.170 19.193 19.000 0.040 0.000 0.902 233 A HN 0.428 nan 8.150 nan 0.000 0.477 234 L N -0.523 120.754 121.223 0.090 0.000 2.693 234 L HA 0.136 4.478 4.340 0.003 0.000 0.235 234 L C 2.120 179.130 176.870 0.233 0.000 1.127 234 L CA 0.656 55.584 54.840 0.147 0.000 0.914 234 L CB -0.718 41.401 42.059 0.100 0.000 1.193 234 L HN 0.249 nan 8.230 nan 0.000 0.502 235 V N 1.209 121.215 119.914 0.153 0.000 2.282 235 V HA -0.320 3.801 4.120 0.003 0.000 0.249 235 V C 2.025 178.195 176.094 0.126 0.000 1.057 235 V CA 2.322 64.700 62.300 0.130 0.000 1.032 235 V CB -0.181 31.692 31.823 0.083 0.000 0.645 235 V HN 0.475 nan 8.190 nan 0.000 0.447 236 N N -1.410 117.365 118.700 0.124 0.000 2.520 236 N HA -0.149 4.593 4.740 0.003 0.000 0.185 236 N C 1.170 176.758 175.510 0.130 0.000 1.068 236 N CA 1.438 54.547 53.050 0.099 0.000 0.911 236 N CB -0.248 38.288 38.487 0.082 0.000 0.961 236 N HN 0.846 nan 8.380 nan 0.000 0.446 237 W N 0.128 121.436 121.300 0.013 0.000 2.480 237 W HA 0.039 4.701 4.660 0.003 0.000 0.299 237 W C 1.571 178.097 176.519 0.012 0.000 1.187 237 W CA 0.394 57.746 57.345 0.012 0.000 1.347 237 W CB -0.426 29.042 29.460 0.014 0.000 1.121 237 W HN -0.240 nan 8.180 nan 0.000 0.533 238 V N 1.443 121.400 119.914 0.072 0.000 2.282 238 V HA -0.398 3.724 4.120 0.003 0.000 0.249 238 V C 2.295 178.256 176.094 -0.222 0.000 1.057 238 V CA 2.505 64.729 62.300 -0.128 0.000 1.032 238 V CB -1.338 30.534 31.823 0.082 0.000 0.645 238 V HN 0.245 nan 8.190 nan 0.000 0.447 239 Q N 0.330 120.065 119.800 -0.108 0.000 1.975 239 Q HA -0.273 4.069 4.340 0.003 0.000 0.205 239 Q C 2.313 178.226 176.000 -0.146 0.000 0.990 239 Q CA 2.303 58.048 55.803 -0.096 0.000 0.845 239 Q CB -0.388 28.327 28.738 -0.037 0.000 0.913 239 Q HN 0.892 nan 8.270 nan 0.000 0.420 240 Q N -1.096 118.609 119.800 -0.158 0.000 2.439 240 Q HA -0.089 4.253 4.340 0.003 0.000 0.211 240 Q C 1.271 177.126 176.000 -0.242 0.000 0.978 240 Q CA 1.867 57.574 55.803 -0.160 0.000 0.897 240 Q CB -0.321 28.351 28.738 -0.110 0.000 0.956 240 Q HN 0.204 nan 8.270 nan 0.000 0.483 241 T N 0.500 114.820 114.554 -0.389 0.000 2.939 241 T HA 0.156 4.507 4.350 0.003 0.000 0.254 241 T C 1.604 176.149 174.700 -0.259 0.000 1.041 241 T CA 0.628 62.473 62.100 -0.424 0.000 1.142 241 T CB -0.126 68.289 68.868 -0.756 0.000 0.874 241 T HN 0.184 nan 8.240 nan 0.000 0.452 242 L N 1.222 122.312 121.223 -0.223 0.000 2.127 242 L HA 0.061 4.403 4.340 0.003 0.000 0.211 242 L C 1.616 178.426 176.870 -0.101 0.000 1.089 242 L CA 0.114 54.873 54.840 -0.135 0.000 0.757 242 L CB -0.881 41.117 42.059 -0.102 0.000 0.899 242 L HN 0.176 nan 8.230 nan 0.000 0.434 243 A N 0.061 122.818 122.820 -0.105 0.000 2.548 243 A HA 0.346 4.667 4.320 0.003 0.000 0.247 243 A C 1.356 178.902 177.584 -0.064 0.000 1.067 243 A CA 0.498 52.490 52.037 -0.075 0.000 0.757 243 A CB 0.069 19.026 19.000 -0.071 0.000 0.996 243 A HN 0.479 nan 8.150 nan 0.000 0.504 244 A N 2.749 125.541 122.820 -0.047 0.000 4.191 244 A HA -0.341 3.981 4.320 0.003 0.000 0.361 244 A C 1.345 178.906 177.584 -0.039 0.000 1.622 244 A CA 2.077 54.092 52.037 -0.037 0.000 0.840 244 A CB -2.016 16.965 19.000 -0.032 0.000 1.507 244 A HN 1.149 nan 8.150 nan 0.000 0.562 245 N N 0.000 118.675 118.700 -0.042 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 245 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667