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 1ab9_1_C DATA FIRST_RESID 150 DATA SEQUENCE NTPDRLQQAS LPLLSNTNcK KYWGTKIKDA MIcAGASGVS ScMGDSGGPL DATA SEQUENCE VCKKNGAWTL VGIVSWGSST cSTSTPGVYA RVTALVNWVQ QTLAAN 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.511 175.510 0.001 0.000 1.280 150 N CA 0.000 53.051 53.050 0.002 0.000 0.885 150 N CB 0.000 38.488 38.487 0.002 0.000 1.341 151 T N 1.375 115.929 114.554 0.001 0.000 2.926 151 T HA 0.343 4.693 4.350 -0.000 0.000 0.307 151 T C -1.812 172.888 174.700 -0.001 0.000 1.059 151 T CA -0.698 61.402 62.100 -0.000 0.000 1.122 151 T CB 0.576 69.444 68.868 -0.001 0.000 0.972 151 T HN 0.330 nan 8.240 nan 0.000 0.545 152 P HA 0.246 nan 4.420 nan 0.000 0.272 152 P C 0.082 177.380 177.300 -0.004 0.000 1.223 152 P CA -0.404 62.694 63.100 -0.002 0.000 0.784 152 P CB 0.817 32.515 31.700 -0.003 0.000 0.923 153 D N 1.161 121.559 120.400 -0.004 0.000 2.123 153 D HA -0.042 4.598 4.640 -0.000 0.000 0.200 153 D C 0.713 177.009 176.300 -0.006 0.000 0.976 153 D CA 1.301 55.298 54.000 -0.004 0.000 0.831 153 D CB 0.135 40.932 40.800 -0.004 0.000 0.974 153 D HN 0.411 nan 8.370 nan 0.000 0.469 154 R N 0.484 120.980 120.500 -0.007 0.000 2.404 154 R HA 0.328 4.668 4.340 -0.000 0.000 0.291 154 R C -0.238 176.054 176.300 -0.013 0.000 1.025 154 R CA -0.942 55.152 56.100 -0.010 0.000 0.991 154 R CB 1.207 31.501 30.300 -0.010 0.000 1.053 154 R HN -0.036 nan 8.270 nan 0.000 0.479 155 L N 2.946 124.159 121.223 -0.017 0.000 2.559 155 L HA -0.053 4.287 4.340 -0.000 0.000 0.274 155 L C -0.365 176.490 176.870 -0.025 0.000 1.205 155 L CA 1.015 55.842 54.840 -0.022 0.000 0.907 155 L CB 0.297 42.338 42.059 -0.029 0.000 1.153 155 L HN 0.463 nan 8.230 nan 0.000 0.490 156 Q N 4.728 124.514 119.800 -0.023 0.000 2.204 156 Q HA 0.485 4.825 4.340 -0.000 0.000 0.254 156 Q C -0.934 175.047 176.000 -0.033 0.000 0.981 156 Q CA -0.537 55.253 55.803 -0.023 0.000 0.897 156 Q CB 1.906 30.636 28.738 -0.013 0.000 1.273 156 Q HN 0.781 nan 8.270 nan 0.000 0.464 157 Q N -1.157 118.623 119.800 -0.034 0.000 2.462 157 Q HA 0.883 5.223 4.340 -0.000 0.000 0.285 157 Q C -1.819 174.162 176.000 -0.032 0.000 1.035 157 Q CA -1.192 54.583 55.803 -0.048 0.000 0.799 157 Q CB 2.234 30.927 28.738 -0.074 0.000 1.452 157 Q HN 0.558 nan 8.270 nan 0.000 0.404 158 A N 0.933 123.734 122.820 -0.032 0.000 2.555 158 A HA 0.627 4.947 4.320 -0.000 0.000 0.297 158 A C -0.971 176.603 177.584 -0.017 0.000 1.060 158 A CA -0.403 51.624 52.037 -0.016 0.000 0.710 158 A CB 1.773 20.772 19.000 -0.002 0.000 1.282 158 A HN 0.914 nan 8.150 nan 0.000 0.399 159 S N 1.693 117.390 115.700 -0.005 0.000 2.554 159 S HA 0.859 5.329 4.470 -0.000 0.000 0.278 159 S C -0.145 174.456 174.600 0.001 0.000 1.242 159 S CA -0.346 57.858 58.200 0.006 0.000 1.051 159 S CB 0.834 64.049 63.200 0.025 0.000 0.986 159 S HN 1.918 nan 8.310 nan 0.000 0.502 160 L N -1.145 120.073 121.223 -0.008 0.000 2.582 160 L HA 0.784 5.124 4.340 -0.000 0.000 0.257 160 L C -3.091 173.763 176.870 -0.026 0.000 0.974 160 L CA -1.985 52.846 54.840 -0.016 0.000 0.851 160 L CB 1.641 43.687 42.059 -0.021 0.000 1.424 160 L HN 0.480 nan 8.230 nan 0.000 0.412 161 P HA 0.455 nan 4.420 nan 0.000 0.286 161 P C -0.962 176.316 177.300 -0.037 0.000 1.261 161 P CA -0.514 62.573 63.100 -0.021 0.000 0.821 161 P CB 1.941 33.636 31.700 -0.007 0.000 1.013 162 L N 1.835 123.035 121.223 -0.038 0.000 2.395 162 L HA 0.322 4.662 4.340 -0.000 0.000 0.269 162 L C 0.421 177.285 176.870 -0.011 0.000 1.133 162 L CA -0.713 54.101 54.840 -0.043 0.000 0.812 162 L CB 0.300 42.334 42.059 -0.042 0.000 1.125 162 L HN 0.270 nan 8.230 nan 0.000 0.452 163 L N 0.876 122.100 121.223 0.002 0.000 2.303 163 L HA 0.470 4.809 4.340 -0.000 0.000 0.266 163 L C 0.216 177.107 176.870 0.035 0.000 1.011 163 L CA -0.214 54.643 54.840 0.028 0.000 0.818 163 L CB 2.004 44.091 42.059 0.047 0.000 1.326 163 L HN 0.668 nan 8.230 nan 0.000 0.435 164 S N -0.776 114.952 115.700 0.047 0.000 2.632 164 S HA 0.273 4.743 4.470 -0.000 0.000 0.271 164 S C 0.601 175.241 174.600 0.066 0.000 1.260 164 S CA -0.523 57.705 58.200 0.046 0.000 1.010 164 S CB 0.795 64.020 63.200 0.042 0.000 0.965 164 S HN 0.558 nan 8.310 nan 0.000 0.534 165 N N 1.369 120.107 118.700 0.063 0.000 2.223 165 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 165 N C 1.587 177.152 175.510 0.092 0.000 1.016 165 N CA 1.600 54.699 53.050 0.081 0.000 0.863 165 N CB -0.845 37.684 38.487 0.071 0.000 0.983 165 N HN 0.775 nan 8.380 nan 0.000 0.429 166 T N 0.071 114.668 114.554 0.072 0.000 2.708 166 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 166 T C 1.716 176.461 174.700 0.075 0.000 1.037 166 T CA 1.349 63.488 62.100 0.065 0.000 1.146 166 T CB -0.389 68.506 68.868 0.046 0.000 0.865 166 T HN 0.301 nan 8.240 nan 0.000 0.435 167 N N 0.309 119.059 118.700 0.083 0.000 2.216 167 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 167 N C 1.985 177.603 175.510 0.181 0.000 1.017 167 N CA 0.844 53.955 53.050 0.101 0.000 0.861 167 N CB -0.765 37.781 38.487 0.100 0.000 0.986 167 N HN 0.384 nan 8.380 nan 0.000 0.428 168 c N 0.720 119.438 118.600 0.196 0.000 2.422 168 c HA 0.077 4.647 4.570 -0.000 0.000 0.279 168 c C 2.171 176.448 174.090 0.312 0.000 1.305 168 c CA 0.696 57.194 56.329 0.282 0.000 1.757 168 c CB -1.025 41.613 42.510 0.214 0.000 1.962 168 c HN 0.419 nan 8.230 nan 0.000 0.499 169 K N 0.102 120.629 120.400 0.210 0.000 2.360 169 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 169 K C 1.830 178.496 176.600 0.110 0.000 1.046 169 K CA 1.044 57.441 56.287 0.184 0.000 0.945 169 K CB -0.007 32.570 32.500 0.129 0.000 0.750 169 K HN 0.329 nan 8.250 nan 0.000 0.464 170 K N -0.365 120.059 120.400 0.040 0.000 2.283 170 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 170 K C 1.283 177.734 176.600 -0.247 0.000 1.048 170 K CA 1.301 57.510 56.287 -0.130 0.000 0.948 170 K CB -0.060 32.291 32.500 -0.248 0.000 0.742 170 K HN 0.241 nan 8.250 nan 0.000 0.458 171 Y N -2.827 117.386 120.300 -0.143 0.000 2.353 171 Y HA 0.025 4.575 4.550 0.000 0.000 0.294 171 Y C 1.315 176.937 175.900 -0.462 0.000 1.135 171 Y CA 0.631 58.490 58.100 -0.402 0.000 1.176 171 Y CB 0.010 38.093 38.460 -0.628 0.000 1.124 171 Y HN 0.040 nan 8.280 nan 0.000 0.537 172 W N -0.085 121.364 121.300 0.248 0.000 3.220 172 W HA 0.419 5.079 4.660 0.000 0.000 0.328 172 W C 1.416 178.040 176.519 0.175 0.000 1.205 172 W CA 0.433 57.911 57.345 0.222 0.000 1.773 172 W CB 0.119 29.731 29.460 0.254 0.000 1.086 172 W HN 0.205 nan 8.180 nan 0.000 0.622 173 G N 1.487 110.464 108.800 0.295 0.000 2.566 173 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.280 173 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.280 173 G C 0.966 175.989 174.900 0.205 0.000 1.225 173 G CA 1.354 46.574 45.100 0.200 0.000 0.966 173 G HN 0.290 nan 8.290 nan 0.000 0.560 174 T N -1.123 113.522 114.554 0.152 0.000 3.155 174 T HA 0.126 4.476 4.350 -0.000 0.000 0.264 174 T C 1.810 176.592 174.700 0.136 0.000 1.160 174 T CA 1.764 63.938 62.100 0.123 0.000 1.075 174 T CB -0.102 68.813 68.868 0.078 0.000 0.921 174 T HN 0.695 nan 8.240 nan 0.000 0.533 175 K N 0.462 120.980 120.400 0.198 0.000 2.288 175 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 175 K C 0.322 177.086 176.600 0.274 0.000 1.048 175 K CA 0.314 56.713 56.287 0.186 0.000 0.956 175 K CB -0.001 32.623 32.500 0.208 0.000 0.746 175 K HN 0.381 nan 8.250 nan 0.000 0.461 176 I N 3.009 123.749 120.570 0.283 0.000 2.379 176 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 176 I C 0.292 176.501 176.117 0.153 0.000 1.063 176 I CA 0.066 61.505 61.300 0.232 0.000 1.351 176 I CB 0.332 38.458 38.000 0.211 0.000 1.410 176 I HN -0.034 nan 8.210 nan 0.000 0.505 177 K N 4.854 125.335 120.400 0.134 0.000 2.211 177 K HA 0.306 4.626 4.320 -0.000 0.000 0.237 177 K C 0.570 177.213 176.600 0.072 0.000 1.002 177 K CA -0.793 55.546 56.287 0.088 0.000 0.885 177 K CB 1.139 33.682 32.500 0.071 0.000 1.136 177 K HN 0.288 nan 8.250 nan 0.000 0.448 178 D N 0.903 121.336 120.400 0.054 0.000 2.221 178 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 178 D C 1.018 177.344 176.300 0.043 0.000 0.982 178 D CA 1.213 55.240 54.000 0.045 0.000 0.857 178 D CB 0.053 40.875 40.800 0.035 0.000 0.934 178 D HN 0.586 nan 8.370 nan 0.000 0.475 179 A N -0.256 122.589 122.820 0.042 0.000 2.327 179 A HA 0.209 4.529 4.320 -0.000 0.000 0.228 179 A C 0.710 178.324 177.584 0.050 0.000 1.275 179 A CA -0.005 52.055 52.037 0.038 0.000 0.875 179 A CB -0.312 18.701 19.000 0.022 0.000 0.925 179 A HN 0.088 nan 8.150 nan 0.000 0.493 180 M N -0.573 119.061 119.600 0.057 0.000 2.602 180 M HA 0.628 5.108 4.480 -0.000 0.000 0.312 180 M C -0.880 175.445 176.300 0.042 0.000 1.181 180 M CA -0.448 54.883 55.300 0.052 0.000 0.910 180 M CB 2.422 35.060 32.600 0.063 0.000 1.723 180 M HN 0.218 nan 8.290 nan 0.000 0.459 181 I N 0.795 121.389 120.570 0.041 0.000 2.656 181 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 181 I C -1.425 174.735 176.117 0.071 0.000 1.144 181 I CA -0.424 60.903 61.300 0.044 0.000 1.038 181 I CB 1.394 39.412 38.000 0.030 0.000 1.244 181 I HN 0.766 nan 8.210 nan 0.000 0.420 182 c N 5.882 124.513 118.600 0.051 0.000 2.365 182 c HA 1.001 5.571 4.570 -0.000 0.000 0.349 182 c C 0.254 174.372 174.090 0.047 0.000 1.191 182 c CA -0.257 56.116 56.329 0.074 0.000 2.114 182 c CB 0.700 43.243 42.510 0.056 0.000 2.367 182 c HN 0.857 nan 8.230 nan 0.000 0.530 183 A N 1.254 124.127 122.820 0.087 0.000 2.589 183 A HA 0.928 5.248 4.320 -0.000 0.000 0.296 183 A C -0.152 177.460 177.584 0.048 0.000 1.062 183 A CA 0.427 52.456 52.037 -0.014 0.000 0.686 183 A CB 0.947 19.803 19.000 -0.241 0.000 1.282 183 A HN 2.486 nan 8.150 nan 0.000 0.404 184 G N -0.032 108.766 108.800 -0.003 0.000 2.358 184 G HA2 0.529 4.489 3.960 -0.000 0.000 0.198 184 G HA3 0.529 4.489 3.960 -0.000 0.000 0.198 184 G C 0.787 175.663 174.900 -0.040 0.000 1.220 184 G CA 1.429 46.529 45.100 -0.001 0.000 1.187 184 G HN 2.641 nan 8.290 nan 0.000 0.544 185 A N -1.872 120.908 122.820 -0.067 0.000 2.832 185 A HA 0.124 4.444 4.320 -0.000 0.000 0.280 185 A C 1.558 179.123 177.584 -0.032 0.000 1.464 185 A CA 2.675 54.652 52.037 -0.100 0.000 0.804 185 A CB -2.134 16.737 19.000 -0.214 0.000 1.020 185 A HN 2.622 nan 8.150 nan 0.000 0.563 186 S N -2.717 112.974 115.700 -0.015 0.000 2.730 186 S HA 0.515 4.984 4.470 -0.000 0.000 0.244 186 S C 1.705 176.308 174.600 0.004 0.000 1.022 186 S CA 1.067 59.266 58.200 -0.001 0.000 1.014 186 S CB 0.510 63.710 63.200 -0.000 0.000 0.963 186 S HN 2.460 nan 8.310 nan 0.000 0.540 187 G N 0.591 109.393 108.800 0.003 0.000 2.201 187 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 187 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 187 G C 0.040 174.945 174.900 0.008 0.000 0.994 187 G CA 0.074 45.178 45.100 0.007 0.000 0.644 187 G HN 1.611 nan 8.290 nan 0.000 0.508 188 V N -2.612 117.307 119.914 0.009 0.000 3.141 188 V HA 0.990 5.110 4.120 -0.000 0.000 0.312 188 V C -0.285 175.821 176.094 0.020 0.000 1.157 188 V CA -0.078 62.230 62.300 0.014 0.000 1.041 188 V CB 1.944 33.776 31.823 0.013 0.000 1.071 188 V HN 1.478 nan 8.190 nan 0.000 0.441 189 S N 0.602 116.318 115.700 0.027 0.000 2.542 189 S HA 0.597 5.067 4.470 -0.000 0.000 0.276 189 S C -0.495 174.126 174.600 0.035 0.000 1.148 189 S CA -0.272 57.949 58.200 0.035 0.000 0.886 189 S CB 1.866 65.081 63.200 0.025 0.000 1.109 189 S HN 1.263 nan 8.310 nan 0.000 0.458 190 S N 1.793 117.519 115.700 0.043 0.000 2.600 190 S HA 0.655 5.125 4.470 -0.000 0.000 0.265 190 S C -0.058 174.535 174.600 -0.012 0.000 1.325 190 S CA -0.326 57.886 58.200 0.020 0.000 1.002 190 S CB 1.013 64.209 63.200 -0.007 0.000 0.921 190 S HN 0.870 nan 8.310 nan 0.000 0.554 191 c N 1.036 119.627 118.600 -0.014 0.000 3.336 191 c HA 0.554 5.124 4.570 -0.000 0.000 0.339 191 c C -1.140 172.944 174.090 -0.011 0.000 1.468 191 c CA -0.902 55.422 56.329 -0.008 0.000 1.287 191 c CB 0.637 43.151 42.510 0.005 0.000 1.682 191 c HN 0.841 nan 8.230 nan 0.000 0.451 192 M N 2.281 121.879 119.600 -0.003 0.000 2.261 192 M HA 0.357 4.837 4.480 -0.000 0.000 0.350 192 M C 1.331 177.629 176.300 -0.004 0.000 1.343 192 M CA 2.098 57.396 55.300 -0.003 0.000 1.003 192 M CB -0.410 32.191 32.600 0.003 0.000 1.848 192 M HN 1.200 nan 8.290 nan 0.000 0.456 193 G N 1.575 110.371 108.800 -0.005 0.000 2.254 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.225 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.225 193 G C 0.799 175.697 174.900 -0.003 0.000 1.003 193 G CA 0.145 45.243 45.100 -0.003 0.000 0.622 193 G HN 0.645 nan 8.290 nan 0.000 0.507 194 D N 1.076 121.472 120.400 -0.007 0.000 2.323 194 D HA 0.169 4.809 4.640 -0.000 0.000 0.209 194 D C 1.417 177.714 176.300 -0.006 0.000 0.973 194 D CA 0.786 54.784 54.000 -0.002 0.000 0.874 194 D CB 0.003 40.803 40.800 -0.000 0.000 0.930 194 D HN 0.360 nan 8.370 nan 0.000 0.521 195 S N -0.480 115.209 115.700 -0.018 0.000 2.599 195 S HA 0.210 4.680 4.470 -0.000 0.000 0.303 195 S C 1.561 176.162 174.600 0.002 0.000 1.267 195 S CA 0.958 59.147 58.200 -0.018 0.000 1.055 195 S CB 0.687 63.878 63.200 -0.014 0.000 0.790 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.355 111.161 108.800 0.011 0.000 2.253 196 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G C 0.473 175.396 174.900 0.038 0.000 0.998 196 G CA 0.088 45.205 45.100 0.027 0.000 0.621 196 G HN 1.149 nan 8.290 nan 0.000 0.524 197 G N 0.947 109.769 108.800 0.037 0.000 2.651 197 G HA2 0.576 4.536 3.960 -0.000 0.000 0.260 197 G HA3 0.576 4.536 3.960 -0.000 0.000 0.260 197 G C -1.865 173.075 174.900 0.066 0.000 1.216 197 G CA -0.076 45.048 45.100 0.041 0.000 0.913 197 G HN 0.421 nan 8.290 nan 0.000 0.535 198 P HA 0.350 nan 4.420 nan 0.000 0.284 198 P C -1.212 176.112 177.300 0.039 0.000 1.258 198 P CA -0.621 62.507 63.100 0.047 0.000 0.824 198 P CB 2.070 33.778 31.700 0.014 0.000 1.038 199 L N 4.353 125.585 121.223 0.015 0.000 2.345 199 L HA 0.383 4.723 4.340 -0.000 0.000 0.274 199 L C -0.710 176.142 176.870 -0.031 0.000 0.999 199 L CA -0.832 53.955 54.840 -0.089 0.000 0.849 199 L CB 1.026 42.889 42.059 -0.325 0.000 1.220 199 L HN 0.200 nan 8.230 nan 0.000 0.422 200 V N 1.627 121.551 119.914 0.017 0.000 2.581 200 V HA 0.786 4.906 4.120 -0.000 0.000 0.303 200 V C -0.267 175.990 176.094 0.272 0.000 1.041 200 V CA -0.613 61.775 62.300 0.146 0.000 0.907 200 V CB 1.259 33.198 31.823 0.193 0.000 0.994 200 V HN 0.810 nan 8.190 nan 0.000 0.442 201 C N 3.194 122.643 119.300 0.248 0.000 2.563 201 C HA 0.584 5.044 4.460 -0.000 0.000 0.314 201 C C 0.072 175.062 174.990 -0.001 0.000 1.199 201 C CA -0.881 58.230 59.018 0.155 0.000 1.564 201 C CB 1.403 29.164 27.740 0.036 0.000 2.173 201 C HN 1.031 nan 8.230 nan 0.000 0.485 202 K N 1.921 122.135 120.400 -0.311 0.000 2.316 202 K HA 0.361 4.681 4.320 -0.000 0.000 0.289 202 K C -0.477 175.931 176.600 -0.320 0.000 1.070 202 K CA 0.037 55.943 56.287 -0.634 0.000 0.928 202 K CB 0.349 32.245 32.500 -1.007 0.000 1.039 202 K HN 0.491 nan 8.250 nan 0.000 0.480 203 K N 3.635 123.888 120.400 -0.246 0.000 2.463 203 K HA 0.218 4.538 4.320 -0.000 0.000 0.255 203 K C -0.858 175.658 176.600 -0.140 0.000 0.942 203 K CA -0.359 55.839 56.287 -0.148 0.000 0.814 203 K CB 0.693 33.141 32.500 -0.087 0.000 1.122 203 K HN 0.595 nan 8.250 nan 0.000 0.425 204 N N 3.409 122.035 118.700 -0.122 0.000 2.735 204 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 204 N C 0.388 175.827 175.510 -0.119 0.000 1.083 204 N CA 1.555 54.545 53.050 -0.099 0.000 0.703 204 N CB -1.155 37.291 38.487 -0.068 0.000 1.005 204 N HN 1.088 nan 8.380 nan 0.000 0.550 205 G N -2.296 106.400 108.800 -0.175 0.000 2.179 205 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.260 205 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.260 205 G C 0.098 174.859 174.900 -0.232 0.000 0.977 205 G CA 0.837 45.822 45.100 -0.193 0.000 0.641 205 G HN 1.243 nan 8.290 nan 0.000 0.533 206 A N -0.791 121.885 122.820 -0.240 0.000 2.386 206 A HA 0.679 4.999 4.320 -0.000 0.000 0.311 206 A C -0.423 177.018 177.584 -0.239 0.000 1.068 206 A CA -0.734 51.193 52.037 -0.182 0.000 0.743 206 A CB 0.850 19.816 19.000 -0.056 0.000 1.258 206 A HN 0.635 nan 8.150 nan 0.000 0.429 207 W N 1.709 123.004 121.300 -0.008 0.000 2.368 207 W HA 0.435 5.095 4.660 -0.000 0.000 0.316 207 W C 0.138 176.651 176.519 -0.009 0.000 1.375 207 W CA 0.613 57.952 57.345 -0.010 0.000 1.261 207 W CB 1.163 30.618 29.460 -0.009 0.000 1.298 207 W HN 0.568 nan 8.180 nan 0.000 0.539 208 T N 4.660 119.327 114.554 0.189 0.000 2.829 208 T HA 0.281 4.631 4.350 -0.000 0.000 0.280 208 T C -0.839 173.930 174.700 0.114 0.000 0.999 208 T CA -0.837 61.329 62.100 0.111 0.000 0.983 208 T CB 1.215 70.109 68.868 0.044 0.000 0.968 208 T HN 0.151 nan 8.240 nan 0.000 0.446 209 L N 4.945 126.221 121.223 0.088 0.000 2.485 209 L HA 0.242 4.582 4.340 -0.000 0.000 0.279 209 L C 0.754 177.656 176.870 0.054 0.000 1.124 209 L CA 0.547 55.430 54.840 0.071 0.000 0.888 209 L CB 0.030 42.128 42.059 0.065 0.000 1.217 209 L HN 0.594 nan 8.230 nan 0.000 0.464 210 V N 4.236 124.173 119.914 0.038 0.000 2.949 210 V HA 0.438 4.558 4.120 -0.000 0.000 0.245 210 V C 1.039 177.142 176.094 0.015 0.000 1.086 210 V CA 0.801 63.111 62.300 0.017 0.000 1.097 210 V CB 0.076 31.895 31.823 -0.007 0.000 0.762 210 V HN 0.850 nan 8.190 nan 0.000 0.470 211 G N -0.657 108.151 108.800 0.013 0.000 2.690 211 G HA2 0.704 4.664 3.960 -0.000 0.000 0.291 211 G HA3 0.704 4.664 3.960 -0.000 0.000 0.291 211 G C -1.673 173.304 174.900 0.128 0.000 1.403 211 G CA -0.550 44.589 45.100 0.064 0.000 0.864 211 G HN 0.028 nan 8.290 nan 0.000 0.480 212 I N 0.986 121.666 120.570 0.182 0.000 2.418 212 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 212 I C 0.116 176.336 176.117 0.170 0.000 1.008 212 I CA -1.020 60.373 61.300 0.155 0.000 1.104 212 I CB 2.213 40.271 38.000 0.096 0.000 1.264 212 I HN 0.148 nan 8.210 nan 0.000 0.438 213 V N 5.363 125.368 119.914 0.151 0.000 2.539 213 V HA -0.057 4.063 4.120 -0.000 0.000 0.300 213 V C 0.844 176.852 176.094 -0.144 0.000 1.019 213 V CA 0.781 63.024 62.300 -0.096 0.000 1.160 213 V CB 0.737 32.532 31.823 -0.048 0.000 0.901 213 V HN 0.976 nan 8.190 nan 0.000 0.481 214 S N 4.839 120.367 115.700 -0.285 0.000 3.200 214 S HA 0.371 4.841 4.470 -0.000 0.000 0.209 214 S C -0.032 174.568 174.600 -0.000 0.000 0.869 214 S CA 0.050 58.195 58.200 -0.092 0.000 0.820 214 S CB 0.539 63.733 63.200 -0.009 0.000 0.834 214 S HN 0.889 nan 8.310 nan 0.000 0.622 215 W N -0.314 120.794 121.300 -0.321 0.000 2.961 215 W HA 0.640 5.300 4.660 -0.000 0.000 0.368 215 W C -0.142 176.153 176.519 -0.374 0.000 1.213 215 W CA -0.390 56.771 57.345 -0.306 0.000 1.173 215 W CB 0.240 29.524 29.460 -0.294 0.000 1.487 215 W HN 0.600 nan 8.180 nan 0.000 0.585 216 G N 0.368 109.146 108.800 -0.037 0.000 2.498 216 G HA2 0.292 4.252 3.960 -0.000 0.000 0.181 216 G HA3 0.292 4.252 3.960 -0.000 0.000 0.181 216 G C -1.209 173.763 174.900 0.121 0.000 1.169 216 G CA -0.124 44.846 45.100 -0.216 0.000 0.992 216 G HN 0.796 nan 8.290 nan 0.000 0.490 217 S N 0.073 115.965 115.700 0.321 0.000 2.549 217 S HA 0.362 4.832 4.470 -0.000 0.000 0.283 217 S C 1.897 176.618 174.600 0.202 0.000 1.320 217 S CA 0.833 59.263 58.200 0.384 0.000 1.058 217 S CB 0.893 64.263 63.200 0.283 0.000 0.882 217 S HN 1.707 nan 8.310 nan 0.000 0.498 218 S N 2.830 118.643 115.700 0.189 0.000 2.469 218 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 218 S C 1.419 176.068 174.600 0.082 0.000 0.998 218 S CA 1.180 59.447 58.200 0.111 0.000 0.957 218 S CB -0.822 62.437 63.200 0.098 0.000 0.764 218 S HN 0.962 nan 8.310 nan 0.000 0.514 219 T N -2.909 111.699 114.554 0.090 0.000 3.092 219 T HA 0.285 4.635 4.350 -0.000 0.000 0.258 219 T C 0.616 175.350 174.700 0.057 0.000 1.031 219 T CA 0.154 62.292 62.100 0.063 0.000 0.925 219 T CB -1.223 67.679 68.868 0.057 0.000 1.036 219 T HN 0.483 nan 8.240 nan 0.000 0.544 220 c N 2.093 120.734 118.600 0.068 0.000 4.235 220 c HA -0.142 4.428 4.570 -0.000 0.000 0.301 220 c C 1.003 175.122 174.090 0.047 0.000 1.409 220 c CA 0.240 56.601 56.329 0.053 0.000 2.024 220 c CB -3.396 39.133 42.510 0.032 0.000 1.286 220 c HN 0.900 nan 8.230 nan 0.000 0.746 221 S N 0.890 116.626 115.700 0.059 0.000 2.546 221 S HA 0.297 4.767 4.470 -0.000 0.000 0.290 221 S C 1.472 176.087 174.600 0.025 0.000 1.290 221 S CA 0.680 58.904 58.200 0.040 0.000 1.069 221 S CB 0.789 64.013 63.200 0.041 0.000 0.846 221 S HN 1.006 nan 8.310 nan 0.000 0.495 222 T N 1.093 115.656 114.554 0.016 0.000 3.148 222 T HA 0.041 4.391 4.350 -0.000 0.000 0.253 222 T C 1.169 175.865 174.700 -0.006 0.000 1.134 222 T CA 0.565 62.670 62.100 0.007 0.000 1.051 222 T CB -0.369 68.505 68.868 0.010 0.000 0.959 222 T HN 0.644 nan 8.240 nan 0.000 0.525 223 S N -0.233 115.463 115.700 -0.008 0.000 2.593 223 S HA 0.297 4.767 4.470 -0.000 0.000 0.236 223 S C 0.218 174.774 174.600 -0.073 0.000 0.991 223 S CA -0.670 57.523 58.200 -0.011 0.000 0.963 223 S CB 0.083 63.298 63.200 0.025 0.000 0.865 223 S HN 0.355 nan 8.310 nan 0.000 0.488 224 T N 4.924 119.403 114.554 -0.126 0.000 2.841 224 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 224 T C -3.082 171.480 174.700 -0.229 0.000 1.000 224 T CA -1.574 60.352 62.100 -0.290 0.000 0.977 224 T CB 2.117 70.911 68.868 -0.123 0.000 0.979 224 T HN 0.073 nan 8.240 nan 0.000 0.446 225 P HA 0.297 nan 4.420 nan 0.000 0.275 225 P C 0.132 177.475 177.300 0.072 0.000 1.227 225 P CA -0.196 62.834 63.100 -0.117 0.000 0.781 225 P CB 0.699 32.293 31.700 -0.177 0.000 0.906 226 G N 1.511 110.328 108.800 0.029 0.000 2.507 226 G HA2 0.468 4.428 3.960 -0.000 0.000 0.271 226 G HA3 0.468 4.428 3.960 -0.000 0.000 0.271 226 G C -0.787 173.932 174.900 -0.303 0.000 1.189 226 G CA -0.481 44.526 45.100 -0.155 0.000 0.859 226 G HN 0.366 nan 8.290 nan 0.000 0.542 227 V N 1.035 120.462 119.914 -0.810 0.000 2.495 227 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 227 V C -1.107 174.487 176.094 -0.833 0.000 1.031 227 V CA -0.674 61.106 62.300 -0.867 0.000 0.871 227 V CB 0.894 31.650 31.823 -1.780 0.000 0.988 227 V HN 0.610 nan 8.190 nan 0.000 0.432 228 Y N 1.590 121.712 120.300 -0.296 0.000 2.524 228 Y HA 0.744 5.294 4.550 -0.000 0.000 0.344 228 Y C 0.521 176.368 175.900 -0.088 0.000 1.012 228 Y CA -1.091 56.917 58.100 -0.153 0.000 1.068 228 Y CB 1.694 40.096 38.460 -0.097 0.000 1.249 228 Y HN 0.716 nan 8.280 nan 0.000 0.468 229 A N 2.572 125.450 122.820 0.098 0.000 2.454 229 A HA 0.287 4.607 4.320 -0.000 0.000 0.260 229 A C 0.319 177.955 177.584 0.087 0.000 1.106 229 A CA -0.500 51.583 52.037 0.077 0.000 0.780 229 A CB -0.078 18.960 19.000 0.063 0.000 1.044 229 A HN 0.803 nan 8.150 nan 0.000 0.498 230 R N 3.487 124.027 120.500 0.066 0.000 2.291 230 R HA 0.252 4.592 4.340 -0.000 0.000 0.333 230 R C 0.445 176.780 176.300 0.058 0.000 1.082 230 R CA -0.313 55.821 56.100 0.057 0.000 0.948 230 R CB 0.221 30.549 30.300 0.046 0.000 1.009 230 R HN 0.558 nan 8.270 nan 0.000 0.460 231 V N 3.352 123.302 119.914 0.061 0.000 2.407 231 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 231 V C 2.364 178.498 176.094 0.067 0.000 1.055 231 V CA 2.358 64.701 62.300 0.071 0.000 1.049 231 V CB -0.656 31.209 31.823 0.070 0.000 0.662 231 V HN 0.949 nan 8.190 nan 0.000 0.455 232 T N -0.798 113.787 114.554 0.052 0.000 2.803 232 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 232 T C 1.759 176.491 174.700 0.053 0.000 1.052 232 T CA 1.472 63.600 62.100 0.047 0.000 1.136 232 T CB -0.420 68.469 68.868 0.034 0.000 0.864 232 T HN 0.500 nan 8.240 nan 0.000 0.467 233 A N 0.587 123.439 122.820 0.054 0.000 2.169 233 A HA 0.487 4.807 4.320 -0.000 0.000 0.212 233 A C 2.059 179.685 177.584 0.070 0.000 1.153 233 A CA 0.357 52.426 52.037 0.053 0.000 0.756 233 A CB -0.381 18.643 19.000 0.041 0.000 0.813 233 A HN 0.576 nan 8.150 nan 0.000 0.471 234 L N -1.796 119.484 121.223 0.094 0.000 2.817 234 L HA 0.160 4.500 4.340 -0.000 0.000 0.248 234 L C 1.918 178.919 176.870 0.219 0.000 1.133 234 L CA 0.033 54.962 54.840 0.149 0.000 0.935 234 L CB 0.409 42.546 42.059 0.130 0.000 1.266 234 L HN 0.162 nan 8.230 nan 0.000 0.535 235 V N 0.819 120.820 119.914 0.145 0.000 2.490 235 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 235 V C 1.841 177.998 176.094 0.105 0.000 1.061 235 V CA 2.259 64.630 62.300 0.119 0.000 1.064 235 V CB -0.287 31.580 31.823 0.074 0.000 0.670 235 V HN 0.564 nan 8.190 nan 0.000 0.461 236 N N -1.258 117.511 118.700 0.116 0.000 2.166 236 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 236 N C 1.567 177.149 175.510 0.121 0.000 1.019 236 N CA 1.618 54.725 53.050 0.094 0.000 0.856 236 N CB -0.314 38.226 38.487 0.089 0.000 0.993 236 N HN 0.759 nan 8.380 nan 0.000 0.426 237 W N 1.705 123.012 121.300 0.012 0.000 2.381 237 W HA -0.092 4.568 4.660 0.000 0.000 0.301 237 W C 1.733 178.258 176.519 0.011 0.000 1.205 237 W CA 0.728 58.079 57.345 0.011 0.000 1.285 237 W CB -0.479 28.988 29.460 0.012 0.000 1.133 237 W HN -0.250 nan 8.180 nan 0.000 0.521 238 V N 1.919 121.806 119.914 -0.046 0.000 2.287 238 V HA -0.400 3.720 4.120 -0.000 0.000 0.248 238 V C 2.542 178.467 176.094 -0.283 0.000 1.053 238 V CA 2.690 64.817 62.300 -0.288 0.000 1.027 238 V CB -1.391 30.420 31.823 -0.021 0.000 0.646 238 V HN 0.521 nan 8.190 nan 0.000 0.447 239 Q N -0.606 119.112 119.800 -0.138 0.000 2.119 239 Q HA -0.224 4.116 4.340 -0.000 0.000 0.201 239 Q C 2.138 178.052 176.000 -0.142 0.000 0.972 239 Q CA 1.610 57.346 55.803 -0.112 0.000 0.847 239 Q CB -0.340 28.369 28.738 -0.049 0.000 0.903 239 Q HN 0.534 nan 8.270 nan 0.000 0.433 240 Q N 0.373 120.075 119.800 -0.163 0.000 2.119 240 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 240 Q C 2.137 178.002 176.000 -0.226 0.000 0.972 240 Q CA 1.970 57.684 55.803 -0.148 0.000 0.847 240 Q CB -0.287 28.394 28.738 -0.096 0.000 0.903 240 Q HN 0.512 nan 8.270 nan 0.000 0.433 241 T N 1.601 115.902 114.554 -0.420 0.000 2.746 241 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 241 T C 1.900 176.439 174.700 -0.269 0.000 1.039 241 T CA 0.778 62.612 62.100 -0.443 0.000 1.142 241 T CB -0.137 68.226 68.868 -0.841 0.000 0.866 241 T HN 0.038 nan 8.240 nan 0.000 0.444 242 L N 1.027 122.104 121.223 -0.243 0.000 2.141 242 L HA 0.131 4.471 4.340 -0.000 0.000 0.209 242 L C 2.713 179.520 176.870 -0.105 0.000 1.094 242 L CA 1.247 55.997 54.840 -0.151 0.000 0.763 242 L CB -1.013 40.971 42.059 -0.125 0.000 0.908 242 L HN 0.237 nan 8.230 nan 0.000 0.437 243 A N -1.055 121.703 122.820 -0.103 0.000 1.968 243 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 243 A C 2.225 179.772 177.584 -0.061 0.000 1.169 243 A CA 1.349 53.344 52.037 -0.070 0.000 0.638 243 A CB -0.548 18.415 19.000 -0.061 0.000 0.812 243 A HN 0.331 nan 8.150 nan 0.000 0.446 244 A N -1.041 121.735 122.820 -0.074 0.000 2.308 244 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 244 A C 0.626 178.180 177.584 -0.050 0.000 1.216 244 A CA -0.216 51.788 52.037 -0.055 0.000 0.864 244 A CB -0.028 18.941 19.000 -0.052 0.000 0.902 244 A HN 0.494 nan 8.150 nan 0.000 0.499 245 N N 0.000 118.664 118.700 -0.060 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667