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 5cha_1_G 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 0.004 0.000 1.274 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 N N 0.885 119.588 118.700 0.004 0.000 2.234 150 N HA 0.153 4.893 4.740 -0.001 0.000 0.227 150 N C -0.052 175.461 175.510 0.004 0.000 1.151 150 N CA 0.846 53.899 53.050 0.005 0.000 0.865 150 N CB 0.889 39.380 38.487 0.006 0.000 1.066 150 N HN 0.860 nan 8.380 nan 0.000 0.515 151 T N 0.134 114.690 114.554 0.003 0.000 2.729 151 T HA 0.398 4.747 4.350 -0.001 0.000 0.296 151 T C -2.131 172.569 174.700 0.001 0.000 0.928 151 T CA -1.327 60.774 62.100 0.002 0.000 1.045 151 T CB 1.286 70.155 68.868 0.002 0.000 0.902 151 T HN -0.031 nan 8.240 nan 0.000 0.500 152 P HA 0.305 nan 4.420 nan 0.000 0.275 152 P C -0.009 177.290 177.300 -0.002 0.000 1.228 152 P CA -0.336 62.763 63.100 -0.001 0.000 0.786 152 P CB 1.107 32.806 31.700 -0.002 0.000 0.927 153 D N 0.823 121.221 120.400 -0.003 0.000 2.277 153 D HA 0.020 4.659 4.640 -0.001 0.000 0.209 153 D C 0.460 176.757 176.300 -0.006 0.000 0.970 153 D CA 0.662 54.660 54.000 -0.004 0.000 0.874 153 D CB 0.583 41.381 40.800 -0.003 0.000 0.982 153 D HN 0.378 nan 8.370 nan 0.000 0.504 154 R N 1.064 121.559 120.500 -0.007 0.000 2.428 154 R HA 0.338 4.678 4.340 -0.001 0.000 0.294 154 R C -0.219 176.073 176.300 -0.012 0.000 1.000 154 R CA -0.890 55.204 56.100 -0.010 0.000 0.960 154 R CB 1.719 32.014 30.300 -0.010 0.000 1.076 154 R HN -0.037 nan 8.270 nan 0.000 0.475 155 L N 2.642 123.855 121.223 -0.017 0.000 2.525 155 L HA -0.068 4.272 4.340 -0.001 0.000 0.278 155 L C -0.337 176.519 176.870 -0.023 0.000 1.218 155 L CA 1.080 55.907 54.840 -0.021 0.000 0.878 155 L CB 0.389 42.430 42.059 -0.029 0.000 1.127 155 L HN 0.443 nan 8.230 nan 0.000 0.492 156 Q N 4.561 124.348 119.800 -0.021 0.000 2.301 156 Q HA 0.489 4.829 4.340 -0.001 0.000 0.267 156 Q C -1.200 174.784 176.000 -0.027 0.000 1.035 156 Q CA -0.639 55.153 55.803 -0.019 0.000 0.856 156 Q CB 2.161 30.894 28.738 -0.009 0.000 1.337 156 Q HN 0.769 nan 8.270 nan 0.000 0.450 157 Q N -0.797 118.988 119.800 -0.026 0.000 2.456 157 Q HA 0.916 5.255 4.340 -0.001 0.000 0.284 157 Q C -1.687 174.302 176.000 -0.017 0.000 1.061 157 Q CA -1.228 54.554 55.803 -0.034 0.000 0.799 157 Q CB 2.304 31.007 28.738 -0.058 0.000 1.445 157 Q HN 0.560 nan 8.270 nan 0.000 0.411 158 A N 0.896 123.708 122.820 -0.014 0.000 2.540 158 A HA 0.657 4.977 4.320 -0.001 0.000 0.297 158 A C -1.195 176.392 177.584 0.004 0.000 1.056 158 A CA -0.663 51.374 52.037 0.001 0.000 0.700 158 A CB 2.265 21.273 19.000 0.013 0.000 1.280 158 A HN 0.542 nan 8.150 nan 0.000 0.398 159 S N 0.586 116.295 115.700 0.014 0.000 2.554 159 S HA 0.804 5.274 4.470 -0.001 0.000 0.278 159 S C -0.397 174.213 174.600 0.016 0.000 1.242 159 S CA -0.277 57.938 58.200 0.026 0.000 1.051 159 S CB 0.480 63.702 63.200 0.035 0.000 0.986 159 S HN 1.381 nan 8.310 nan 0.000 0.502 160 L N 1.228 122.456 121.223 0.009 0.000 2.724 160 L HA 0.763 5.102 4.340 -0.001 0.000 0.258 160 L C -3.110 173.752 176.870 -0.014 0.000 0.967 160 L CA -1.893 52.946 54.840 -0.002 0.000 0.891 160 L CB 1.251 43.306 42.059 -0.006 0.000 1.456 160 L HN 0.346 nan 8.230 nan 0.000 0.416 161 P HA 0.525 nan 4.420 nan 0.000 0.284 161 P C -0.894 176.389 177.300 -0.028 0.000 1.258 161 P CA -0.429 62.662 63.100 -0.014 0.000 0.824 161 P CB 1.235 32.934 31.700 -0.001 0.000 1.038 162 L N 1.404 122.609 121.223 -0.031 0.000 2.439 162 L HA 0.348 4.688 4.340 -0.001 0.000 0.261 162 L C 0.186 177.055 176.870 -0.002 0.000 1.153 162 L CA -0.705 54.113 54.840 -0.036 0.000 0.808 162 L CB 0.155 42.189 42.059 -0.041 0.000 1.126 162 L HN 0.199 nan 8.230 nan 0.000 0.460 163 L N 0.224 121.456 121.223 0.015 0.000 2.323 163 L HA 0.446 4.785 4.340 -0.001 0.000 0.265 163 L C 0.031 176.932 176.870 0.052 0.000 1.012 163 L CA -0.155 54.713 54.840 0.046 0.000 0.820 163 L CB 2.151 44.254 42.059 0.073 0.000 1.334 163 L HN 0.650 nan 8.230 nan 0.000 0.427 164 S N -0.207 115.530 115.700 0.062 0.000 2.593 164 S HA 0.205 4.675 4.470 -0.001 0.000 0.269 164 S C 0.904 175.550 174.600 0.076 0.000 1.334 164 S CA -0.541 57.693 58.200 0.057 0.000 1.015 164 S CB 0.374 63.606 63.200 0.053 0.000 0.912 164 S HN 0.623 nan 8.310 nan 0.000 0.541 165 N N 0.907 119.647 118.700 0.066 0.000 2.223 165 N HA -0.152 4.587 4.740 -0.001 0.000 0.185 165 N C 2.058 177.627 175.510 0.099 0.000 1.016 165 N CA 1.648 54.748 53.050 0.082 0.000 0.863 165 N CB -0.253 38.273 38.487 0.066 0.000 0.983 165 N HN 0.896 nan 8.380 nan 0.000 0.429 166 T N -1.371 113.230 114.554 0.078 0.000 2.821 166 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 166 T C 1.429 176.179 174.700 0.083 0.000 1.046 166 T CA 1.253 63.395 62.100 0.070 0.000 1.139 166 T CB -0.363 68.533 68.868 0.048 0.000 0.871 166 T HN 0.166 nan 8.240 nan 0.000 0.454 167 N N -0.109 118.651 118.700 0.099 0.000 2.244 167 N HA 0.025 4.764 4.740 -0.001 0.000 0.183 167 N C 2.039 177.692 175.510 0.238 0.000 1.016 167 N CA 1.006 54.133 53.050 0.129 0.000 0.866 167 N CB -0.472 38.106 38.487 0.152 0.000 0.980 167 N HN 0.461 nan 8.380 nan 0.000 0.430 168 c N 1.137 119.888 118.600 0.250 0.000 2.446 168 c HA 0.086 4.655 4.570 -0.001 0.000 0.279 168 c C 2.086 176.397 174.090 0.369 0.000 1.366 168 c CA 0.635 57.183 56.329 0.365 0.000 1.763 168 c CB -0.752 41.919 42.510 0.267 0.000 1.929 168 c HN 0.348 nan 8.230 nan 0.000 0.509 169 K N 0.302 120.843 120.400 0.235 0.000 2.365 169 K HA -0.067 4.252 4.320 -0.001 0.000 0.199 169 K C 2.066 178.741 176.600 0.125 0.000 1.045 169 K CA 0.846 57.252 56.287 0.199 0.000 0.962 169 K CB 0.009 32.590 32.500 0.135 0.000 0.759 169 K HN 0.513 nan 8.250 nan 0.000 0.469 170 K N -0.204 120.232 120.400 0.059 0.000 2.009 170 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 170 K C 1.834 178.330 176.600 -0.173 0.000 1.049 170 K CA 1.764 57.971 56.287 -0.134 0.000 0.929 170 K CB -0.145 32.144 32.500 -0.352 0.000 0.714 170 K HN 0.133 nan 8.250 nan 0.000 0.440 171 Y N -1.652 118.604 120.300 -0.074 0.000 2.220 171 Y HA -0.171 4.378 4.550 -0.001 0.000 0.291 171 Y C 1.523 177.222 175.900 -0.336 0.000 1.129 171 Y CA 1.124 59.057 58.100 -0.277 0.000 1.161 171 Y CB -0.092 38.148 38.460 -0.367 0.000 0.997 171 Y HN 0.185 nan 8.280 nan 0.000 0.522 172 W N -1.111 120.337 121.300 0.247 0.000 2.870 172 W HA 0.437 5.096 4.660 -0.001 0.000 0.358 172 W C 1.600 178.217 176.519 0.162 0.000 1.043 172 W CA 0.400 57.880 57.345 0.224 0.000 1.692 172 W CB -0.021 29.629 29.460 0.317 0.000 1.100 172 W HN 0.196 nan 8.180 nan 0.000 0.557 173 G N 1.422 110.399 108.800 0.296 0.000 2.651 173 G HA2 -0.457 3.503 3.960 -0.001 0.000 0.315 173 G HA3 -0.457 3.503 3.960 -0.001 0.000 0.315 173 G C 1.064 176.081 174.900 0.194 0.000 1.258 173 G CA 1.588 46.803 45.100 0.192 0.000 1.002 173 G HN 0.092 nan 8.290 nan 0.000 0.551 174 T N 1.335 115.976 114.554 0.145 0.000 2.897 174 T HA -0.045 4.305 4.350 -0.001 0.000 0.271 174 T C 2.239 177.014 174.700 0.125 0.000 1.084 174 T CA 1.885 64.052 62.100 0.111 0.000 1.123 174 T CB -0.197 68.714 68.868 0.072 0.000 0.865 174 T HN 0.499 nan 8.240 nan 0.000 0.496 175 K N 0.370 120.878 120.400 0.179 0.000 2.209 175 K HA -0.001 4.319 4.320 -0.001 0.000 0.204 175 K C 0.328 177.071 176.600 0.238 0.000 1.048 175 K CA 0.590 56.974 56.287 0.162 0.000 0.940 175 K CB 0.025 32.655 32.500 0.216 0.000 0.729 175 K HN 0.287 nan 8.250 nan 0.000 0.451 176 I N 3.201 123.925 120.570 0.255 0.000 2.363 176 I HA 0.042 4.211 4.170 -0.001 0.000 0.292 176 I C 0.180 176.376 176.117 0.133 0.000 1.075 176 I CA -0.022 61.401 61.300 0.204 0.000 1.333 176 I CB 0.375 38.492 38.000 0.194 0.000 1.415 176 I HN -0.102 nan 8.210 nan 0.000 0.502 177 K N 4.918 125.389 120.400 0.118 0.000 2.210 177 K HA 0.342 4.661 4.320 -0.001 0.000 0.236 177 K C 0.887 177.524 176.600 0.061 0.000 1.016 177 K CA -0.827 55.507 56.287 0.077 0.000 0.913 177 K CB 0.916 33.454 32.500 0.064 0.000 1.141 177 K HN 0.306 nan 8.250 nan 0.000 0.462 178 D N 1.133 121.561 120.400 0.046 0.000 2.230 178 D HA -0.238 4.402 4.640 -0.001 0.000 0.189 178 D C 0.785 177.104 176.300 0.033 0.000 1.006 178 D CA 2.166 56.188 54.000 0.036 0.000 0.853 178 D CB -0.100 40.716 40.800 0.027 0.000 0.959 178 D HN 0.608 nan 8.370 nan 0.000 0.449 179 A N 0.395 123.233 122.820 0.030 0.000 2.543 179 A HA 0.271 4.590 4.320 -0.001 0.000 0.258 179 A C 0.516 178.117 177.584 0.029 0.000 1.391 179 A CA 0.036 52.089 52.037 0.027 0.000 1.066 179 A CB -0.591 18.418 19.000 0.014 0.000 0.972 179 A HN 0.159 nan 8.150 nan 0.000 0.560 180 M N -0.437 119.180 119.600 0.029 0.000 2.572 180 M HA 0.604 5.084 4.480 -0.001 0.000 0.299 180 M C -0.904 175.402 176.300 0.009 0.000 1.205 180 M CA -0.311 54.992 55.300 0.005 0.000 0.876 180 M CB 2.564 35.160 32.600 -0.007 0.000 1.728 180 M HN 0.195 nan 8.290 nan 0.000 0.458 181 I N 0.780 121.355 120.570 0.008 0.000 2.686 181 I HA 0.576 4.745 4.170 -0.001 0.000 0.295 181 I C -1.490 174.667 176.117 0.066 0.000 1.114 181 I CA -0.472 60.845 61.300 0.028 0.000 1.038 181 I CB 1.730 39.740 38.000 0.017 0.000 1.238 181 I HN 0.798 nan 8.210 nan 0.000 0.420 182 c N 5.529 124.164 118.600 0.059 0.000 2.470 182 c HA 1.023 5.593 4.570 -0.001 0.000 0.341 182 c C 0.128 174.263 174.090 0.075 0.000 1.190 182 c CA -0.235 56.157 56.329 0.105 0.000 1.904 182 c CB 1.040 43.603 42.510 0.088 0.000 2.354 182 c HN 0.865 nan 8.230 nan 0.000 0.509 183 A N 0.821 123.718 122.820 0.128 0.000 2.608 183 A HA 0.919 5.239 4.320 -0.001 0.000 0.292 183 A C -0.153 177.475 177.584 0.074 0.000 1.066 183 A CA 0.448 52.501 52.037 0.027 0.000 0.676 183 A CB 0.711 19.606 19.000 -0.174 0.000 1.277 183 A HN 2.602 nan 8.150 nan 0.000 0.413 184 G N -0.231 108.580 108.800 0.019 0.000 2.501 184 G HA2 0.496 4.455 3.960 -0.001 0.000 0.213 184 G HA3 0.496 4.455 3.960 -0.001 0.000 0.213 184 G C 0.841 175.723 174.900 -0.029 0.000 1.158 184 G CA 1.757 46.867 45.100 0.018 0.000 1.079 184 G HN 2.702 nan 8.290 nan 0.000 0.586 185 A N -1.969 120.814 122.820 -0.061 0.000 2.861 185 A HA 0.084 4.404 4.320 -0.001 0.000 0.261 185 A C 1.702 179.254 177.584 -0.052 0.000 1.351 185 A CA 2.870 54.833 52.037 -0.125 0.000 0.904 185 A CB -2.170 16.659 19.000 -0.285 0.000 1.076 185 A HN 2.652 nan 8.150 nan 0.000 0.729 186 S N -2.607 113.081 115.700 -0.021 0.000 2.730 186 S HA 0.520 4.989 4.470 -0.001 0.000 0.244 186 S C 1.628 176.230 174.600 0.003 0.000 1.022 186 S CA 1.069 59.267 58.200 -0.002 0.000 1.014 186 S CB 0.424 63.626 63.200 0.003 0.000 0.963 186 S HN 2.446 nan 8.310 nan 0.000 0.540 187 G N 0.444 109.245 108.800 0.002 0.000 2.192 187 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.193 187 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.193 187 G C -0.027 174.879 174.900 0.009 0.000 0.999 187 G CA -0.009 45.094 45.100 0.006 0.000 0.659 187 G HN 1.620 nan 8.290 nan 0.000 0.503 188 V N -2.488 117.433 119.914 0.011 0.000 3.040 188 V HA 0.977 5.096 4.120 -0.001 0.000 0.312 188 V C -0.358 175.751 176.094 0.024 0.000 1.115 188 V CA -0.182 62.129 62.300 0.018 0.000 0.998 188 V CB 1.976 33.811 31.823 0.021 0.000 1.042 188 V HN 1.309 nan 8.190 nan 0.000 0.433 189 S N 1.178 116.896 115.700 0.030 0.000 2.543 189 S HA 0.635 5.104 4.470 -0.001 0.000 0.271 189 S C -0.478 174.144 174.600 0.037 0.000 1.148 189 S CA -0.331 57.891 58.200 0.036 0.000 0.914 189 S CB 1.966 65.184 63.200 0.031 0.000 1.096 189 S HN 1.186 nan 8.310 nan 0.000 0.471 190 S N 2.224 117.947 115.700 0.038 0.000 2.585 190 S HA 0.578 5.047 4.470 -0.001 0.000 0.273 190 S C -0.169 174.433 174.600 0.003 0.000 1.339 190 S CA -0.334 57.878 58.200 0.020 0.000 1.028 190 S CB 0.794 63.988 63.200 -0.010 0.000 0.906 190 S HN 0.803 nan 8.310 nan 0.000 0.528 191 c N 2.428 121.030 118.600 0.003 0.000 3.285 191 c HA 0.583 5.152 4.570 -0.001 0.000 0.320 191 c C -0.647 173.446 174.090 0.005 0.000 1.411 191 c CA -1.069 55.265 56.329 0.009 0.000 1.429 191 c CB 0.858 43.377 42.510 0.016 0.000 1.812 191 c HN 0.907 nan 8.230 nan 0.000 0.454 192 M N 2.500 122.107 119.600 0.010 0.000 2.323 192 M HA 0.279 4.758 4.480 -0.001 0.000 0.386 192 M C 1.297 177.599 176.300 0.005 0.000 1.525 192 M CA 2.269 57.573 55.300 0.008 0.000 0.914 192 M CB -0.408 32.199 32.600 0.012 0.000 2.042 192 M HN 1.119 nan 8.290 nan 0.000 0.483 193 G N 1.567 110.368 108.800 0.002 0.000 2.259 193 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 193 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 193 G C 0.760 175.660 174.900 0.001 0.000 1.001 193 G CA 0.098 45.199 45.100 0.002 0.000 0.627 193 G HN 0.636 nan 8.290 nan 0.000 0.501 194 D N 1.035 121.434 120.400 -0.002 0.000 2.234 194 D HA 0.154 4.794 4.640 -0.001 0.000 0.205 194 D C 1.523 177.822 176.300 -0.003 0.000 0.962 194 D CA 0.941 54.942 54.000 0.000 0.000 0.855 194 D CB -0.141 40.660 40.800 0.002 0.000 0.951 194 D HN 0.337 nan 8.370 nan 0.000 0.500 195 S N -0.643 115.049 115.700 -0.013 0.000 2.953 195 S HA 0.130 4.599 4.470 -0.001 0.000 0.348 195 S C 1.511 176.113 174.600 0.003 0.000 1.215 195 S CA 1.050 59.243 58.200 -0.013 0.000 1.019 195 S CB 0.223 63.420 63.200 -0.006 0.000 0.726 195 S HN 0.529 nan 8.310 nan 0.000 0.503 196 G N 2.706 111.511 108.800 0.007 0.000 2.225 196 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.254 196 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.254 196 G C 0.458 175.378 174.900 0.034 0.000 0.988 196 G CA 0.192 45.306 45.100 0.024 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.527 197 G N 0.635 109.456 108.800 0.034 0.000 2.616 197 G HA2 0.636 4.596 3.960 -0.001 0.000 0.268 197 G HA3 0.636 4.596 3.960 -0.001 0.000 0.268 197 G C -1.975 172.964 174.900 0.065 0.000 1.213 197 G CA -0.304 44.819 45.100 0.038 0.000 0.926 197 G HN 0.351 nan 8.290 nan 0.000 0.523 198 P HA 0.342 nan 4.420 nan 0.000 0.284 198 P C -1.105 176.218 177.300 0.038 0.000 1.258 198 P CA -0.553 62.573 63.100 0.043 0.000 0.824 198 P CB 1.958 33.662 31.700 0.007 0.000 1.038 199 L N 3.954 125.181 121.223 0.006 0.000 2.342 199 L HA 0.429 4.769 4.340 -0.001 0.000 0.276 199 L C -0.735 176.117 176.870 -0.031 0.000 0.997 199 L CA -0.757 54.026 54.840 -0.095 0.000 0.838 199 L CB 1.255 43.089 42.059 -0.375 0.000 1.224 199 L HN 0.212 nan 8.230 nan 0.000 0.416 200 V N 1.298 121.225 119.914 0.022 0.000 2.815 200 V HA 0.808 4.927 4.120 -0.001 0.000 0.314 200 V C -0.361 175.878 176.094 0.242 0.000 1.064 200 V CA -0.714 61.678 62.300 0.154 0.000 0.952 200 V CB 1.394 33.352 31.823 0.226 0.000 1.020 200 V HN 0.831 nan 8.190 nan 0.000 0.439 201 C N 2.166 121.588 119.300 0.205 0.000 2.712 201 C HA 0.602 5.061 4.460 -0.001 0.000 0.308 201 C C -0.069 174.867 174.990 -0.089 0.000 1.201 201 C CA -0.947 58.120 59.018 0.081 0.000 1.554 201 C CB 1.481 29.220 27.740 -0.002 0.000 2.117 201 C HN 1.017 nan 8.230 nan 0.000 0.480 202 K N 2.098 122.258 120.400 -0.400 0.000 2.285 202 K HA 0.330 4.650 4.320 -0.001 0.000 0.286 202 K C -0.431 175.965 176.600 -0.341 0.000 1.072 202 K CA 0.092 55.975 56.287 -0.672 0.000 0.913 202 K CB 0.456 32.328 32.500 -1.047 0.000 1.067 202 K HN 0.690 nan 8.250 nan 0.000 0.479 203 K N 4.171 124.419 120.400 -0.253 0.000 2.545 203 K HA 0.150 4.469 4.320 -0.001 0.000 0.252 203 K C -0.951 175.569 176.600 -0.133 0.000 0.948 203 K CA -0.464 55.733 56.287 -0.151 0.000 0.827 203 K CB 0.694 33.136 32.500 -0.095 0.000 1.128 203 K HN 0.606 nan 8.250 nan 0.000 0.429 204 N N 3.128 121.756 118.700 -0.119 0.000 2.756 204 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 204 N C 0.436 175.884 175.510 -0.103 0.000 1.062 204 N CA 1.460 54.456 53.050 -0.091 0.000 0.696 204 N CB -1.310 37.139 38.487 -0.063 0.000 0.946 204 N HN 1.126 nan 8.380 nan 0.000 0.548 205 G N -2.289 106.423 108.800 -0.147 0.000 2.175 205 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.265 205 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.265 205 G C 0.234 175.009 174.900 -0.208 0.000 0.979 205 G CA 1.125 46.125 45.100 -0.166 0.000 0.663 205 G HN 1.262 nan 8.290 nan 0.000 0.533 206 A N -1.238 121.455 122.820 -0.212 0.000 2.386 206 A HA 0.765 5.084 4.320 -0.001 0.000 0.308 206 A C -0.670 176.774 177.584 -0.234 0.000 1.128 206 A CA -0.798 51.151 52.037 -0.147 0.000 0.789 206 A CB 0.989 19.973 19.000 -0.027 0.000 1.325 206 A HN 0.610 nan 8.150 nan 0.000 0.437 207 W N 0.770 122.063 121.300 -0.011 0.000 2.361 207 W HA 0.544 5.203 4.660 -0.001 0.000 0.309 207 W C -0.142 176.369 176.519 -0.013 0.000 1.122 207 W CA 0.287 57.623 57.345 -0.014 0.000 1.208 207 W CB 1.973 31.425 29.460 -0.013 0.000 1.246 207 W HN 0.593 nan 8.180 nan 0.000 0.490 208 T N 3.995 118.656 114.554 0.179 0.000 2.863 208 T HA 0.296 4.646 4.350 -0.001 0.000 0.285 208 T C -0.961 173.803 174.700 0.106 0.000 1.009 208 T CA -0.856 61.307 62.100 0.106 0.000 0.989 208 T CB 1.415 70.306 68.868 0.039 0.000 1.004 208 T HN 0.171 nan 8.240 nan 0.000 0.455 209 L N 4.358 125.629 121.223 0.079 0.000 2.515 209 L HA 0.230 4.570 4.340 -0.001 0.000 0.281 209 L C 0.764 177.659 176.870 0.041 0.000 1.131 209 L CA 0.529 55.405 54.840 0.060 0.000 0.905 209 L CB -0.212 41.880 42.059 0.056 0.000 1.246 209 L HN 0.609 nan 8.230 nan 0.000 0.463 210 V N 4.056 123.983 119.914 0.022 0.000 2.949 210 V HA 0.407 4.527 4.120 -0.001 0.000 0.245 210 V C 1.095 177.186 176.094 -0.005 0.000 1.086 210 V CA 0.836 63.136 62.300 -0.001 0.000 1.097 210 V CB -0.007 31.801 31.823 -0.026 0.000 0.762 210 V HN 0.827 nan 8.190 nan 0.000 0.470 211 G N -0.655 108.138 108.800 -0.012 0.000 2.660 211 G HA2 0.700 4.660 3.960 -0.001 0.000 0.294 211 G HA3 0.700 4.660 3.960 -0.001 0.000 0.294 211 G C -1.625 173.339 174.900 0.107 0.000 1.369 211 G CA -0.568 44.557 45.100 0.041 0.000 0.912 211 G HN 0.044 nan 8.290 nan 0.000 0.479 212 I N 1.164 121.832 120.570 0.163 0.000 2.382 212 I HA 0.227 4.397 4.170 -0.001 0.000 0.286 212 I C 0.138 176.344 176.117 0.148 0.000 1.002 212 I CA -0.921 60.462 61.300 0.139 0.000 1.135 212 I CB 2.109 40.159 38.000 0.084 0.000 1.288 212 I HN 0.128 nan 8.210 nan 0.000 0.448 213 V N 5.530 125.523 119.914 0.132 0.000 2.509 213 V HA -0.058 4.061 4.120 -0.001 0.000 0.297 213 V C 0.912 176.913 176.094 -0.156 0.000 1.014 213 V CA 0.769 63.003 62.300 -0.111 0.000 1.127 213 V CB 0.817 32.600 31.823 -0.067 0.000 0.925 213 V HN 0.963 nan 8.190 nan 0.000 0.480 214 S N 4.917 120.424 115.700 -0.322 0.000 2.877 214 S HA 0.346 4.816 4.470 -0.001 0.000 0.230 214 S C 0.023 174.583 174.600 -0.066 0.000 0.999 214 S CA 0.088 58.186 58.200 -0.171 0.000 0.866 214 S CB 0.471 63.543 63.200 -0.213 0.000 0.819 214 S HN 0.891 nan 8.310 nan 0.000 0.607 215 W N -0.667 120.439 121.300 -0.323 0.000 2.895 215 W HA 0.598 5.258 4.660 -0.000 0.000 0.377 215 W C -0.289 176.016 176.519 -0.357 0.000 1.191 215 W CA -0.454 56.712 57.345 -0.298 0.000 1.179 215 W CB 0.204 29.489 29.460 -0.291 0.000 1.469 215 W HN 0.545 nan 8.180 nan 0.000 0.577 216 G N 0.109 108.917 108.800 0.012 0.000 2.325 216 G HA2 0.326 4.285 3.960 -0.001 0.000 0.295 216 G HA3 0.326 4.285 3.960 -0.001 0.000 0.295 216 G C -1.118 173.979 174.900 0.327 0.000 1.274 216 G CA -0.275 44.816 45.100 -0.015 0.000 0.857 216 G HN 0.872 nan 8.290 nan 0.000 0.499 217 S N -0.114 115.859 115.700 0.455 0.000 2.702 217 S HA 0.183 4.653 4.470 -0.001 0.000 0.314 217 S C 2.059 176.810 174.600 0.252 0.000 1.244 217 S CA 1.029 59.470 58.200 0.403 0.000 1.058 217 S CB 0.260 63.591 63.200 0.219 0.000 0.783 217 S HN 1.956 nan 8.310 nan 0.000 0.503 218 S N 3.702 119.550 115.700 0.247 0.000 2.400 218 S HA -0.105 4.365 4.470 -0.001 0.000 0.232 218 S C 1.393 176.051 174.600 0.096 0.000 1.025 218 S CA 1.611 59.899 58.200 0.146 0.000 0.993 218 S CB -0.473 62.803 63.200 0.126 0.000 0.808 218 S HN 0.732 nan 8.310 nan 0.000 0.478 219 T N 0.226 114.834 114.554 0.090 0.000 3.129 219 T HA 0.258 4.607 4.350 -0.001 0.000 0.267 219 T C 0.314 175.047 174.700 0.055 0.000 1.018 219 T CA 0.229 62.364 62.100 0.060 0.000 0.903 219 T CB -0.741 68.157 68.868 0.050 0.000 1.067 219 T HN 0.575 nan 8.240 nan 0.000 0.549 220 c N 2.507 121.149 118.600 0.071 0.000 4.356 220 c HA -0.149 4.421 4.570 -0.001 0.000 0.296 220 c C 1.148 175.265 174.090 0.045 0.000 1.424 220 c CA 0.115 56.478 56.329 0.057 0.000 2.000 220 c CB -3.188 39.345 42.510 0.039 0.000 1.262 220 c HN 0.691 nan 8.230 nan 0.000 0.789 221 S N 0.951 116.679 115.700 0.047 0.000 2.552 221 S HA 0.307 4.776 4.470 -0.001 0.000 0.289 221 S C 1.381 175.991 174.600 0.016 0.000 1.304 221 S CA 0.792 59.007 58.200 0.025 0.000 1.063 221 S CB 0.822 64.033 63.200 0.019 0.000 0.848 221 S HN 1.052 nan 8.310 nan 0.000 0.499 222 T N 1.643 116.201 114.554 0.008 0.000 3.219 222 T HA 0.210 4.559 4.350 -0.001 0.000 0.249 222 T C 0.821 175.512 174.700 -0.015 0.000 1.099 222 T CA 0.176 62.277 62.100 0.002 0.000 0.988 222 T CB -0.097 68.775 68.868 0.007 0.000 0.999 222 T HN 0.380 nan 8.240 nan 0.000 0.550 223 S N 0.584 116.268 115.700 -0.027 0.000 2.701 223 S HA 0.250 4.719 4.470 -0.001 0.000 0.242 223 S C 0.042 174.565 174.600 -0.128 0.000 1.025 223 S CA -0.493 57.681 58.200 -0.043 0.000 1.016 223 S CB 0.694 63.893 63.200 -0.003 0.000 0.977 223 S HN 0.575 nan 8.310 nan 0.000 0.546 224 T N 4.605 119.072 114.554 -0.145 0.000 2.824 224 T HA 0.433 4.782 4.350 -0.001 0.000 0.282 224 T C -2.903 171.701 174.700 -0.160 0.000 0.993 224 T CA -1.628 60.318 62.100 -0.257 0.000 0.967 224 T CB 1.868 70.659 68.868 -0.128 0.000 0.960 224 T HN -0.047 nan 8.240 nan 0.000 0.441 225 P HA 0.255 nan 4.420 nan 0.000 0.271 225 P C 0.294 177.685 177.300 0.151 0.000 1.218 225 P CA -0.165 62.907 63.100 -0.048 0.000 0.780 225 P CB 0.513 32.166 31.700 -0.079 0.000 0.901 226 G N 0.916 109.763 108.800 0.078 0.000 2.504 226 G HA2 0.487 4.447 3.960 -0.001 0.000 0.288 226 G HA3 0.487 4.447 3.960 -0.001 0.000 0.288 226 G C -0.945 173.740 174.900 -0.358 0.000 1.182 226 G CA -0.485 44.528 45.100 -0.145 0.000 0.894 226 G HN 0.362 nan 8.290 nan 0.000 0.521 227 V N 0.919 120.300 119.914 -0.888 0.000 2.487 227 V HA 0.461 4.580 4.120 -0.001 0.000 0.298 227 V C -1.203 174.299 176.094 -0.987 0.000 1.028 227 V CA -0.651 61.045 62.300 -1.005 0.000 0.860 227 V CB 0.944 31.561 31.823 -2.011 0.000 0.991 227 V HN 0.627 nan 8.190 nan 0.000 0.427 228 Y N 1.677 121.754 120.300 -0.373 0.000 2.485 228 Y HA 0.740 5.289 4.550 -0.001 0.000 0.345 228 Y C 0.560 176.368 175.900 -0.153 0.000 0.998 228 Y CA -0.929 57.040 58.100 -0.218 0.000 1.059 228 Y CB 1.778 40.158 38.460 -0.135 0.000 1.234 228 Y HN 0.733 nan 8.280 nan 0.000 0.461 229 A N 2.734 125.576 122.820 0.037 0.000 2.520 229 A HA 0.235 4.555 4.320 -0.001 0.000 0.245 229 A C 0.314 177.935 177.584 0.061 0.000 1.072 229 A CA -0.407 51.652 52.037 0.036 0.000 0.761 229 A CB -0.021 19.003 19.000 0.039 0.000 1.004 229 A HN 0.807 nan 8.150 nan 0.000 0.499 230 R N 3.518 124.045 120.500 0.044 0.000 2.220 230 R HA 0.288 4.627 4.340 -0.001 0.000 0.340 230 R C 0.405 176.734 176.300 0.048 0.000 1.076 230 R CA -0.380 55.745 56.100 0.041 0.000 0.920 230 R CB 0.258 30.577 30.300 0.032 0.000 1.062 230 R HN 0.544 nan 8.270 nan 0.000 0.469 231 V N 3.566 123.511 119.914 0.052 0.000 2.469 231 V HA -0.256 3.863 4.120 -0.001 0.000 0.251 231 V C 2.155 178.288 176.094 0.066 0.000 1.064 231 V CA 2.197 64.537 62.300 0.066 0.000 1.066 231 V CB -0.383 31.477 31.823 0.061 0.000 0.667 231 V HN 0.846 nan 8.190 nan 0.000 0.461 232 T N 0.073 114.655 114.554 0.048 0.000 2.699 232 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 232 T C 1.927 176.657 174.700 0.051 0.000 1.036 232 T CA 1.769 63.894 62.100 0.042 0.000 1.147 232 T CB -0.304 68.581 68.868 0.028 0.000 0.862 232 T HN 0.608 nan 8.240 nan 0.000 0.446 233 A N 0.187 123.037 122.820 0.051 0.000 2.067 233 A HA 0.160 4.480 4.320 -0.001 0.000 0.219 233 A C 1.920 179.548 177.584 0.074 0.000 1.158 233 A CA 0.979 53.048 52.037 0.053 0.000 0.661 233 A CB -0.279 18.745 19.000 0.040 0.000 0.801 233 A HN 0.561 nan 8.150 nan 0.000 0.452 234 L N -1.998 119.287 121.223 0.103 0.000 2.817 234 L HA 0.175 4.515 4.340 -0.001 0.000 0.248 234 L C 1.864 178.882 176.870 0.247 0.000 1.133 234 L CA 0.008 54.954 54.840 0.176 0.000 0.935 234 L CB 0.354 42.509 42.059 0.160 0.000 1.266 234 L HN 0.134 nan 8.230 nan 0.000 0.535 235 V N 1.019 121.025 119.914 0.153 0.000 2.759 235 V HA -0.174 3.946 4.120 -0.001 0.000 0.256 235 V C 2.075 178.222 176.094 0.089 0.000 1.080 235 V CA 1.677 64.046 62.300 0.114 0.000 1.101 235 V CB -0.253 31.611 31.823 0.069 0.000 0.698 235 V HN 0.499 nan 8.190 nan 0.000 0.477 236 N N -0.585 118.178 118.700 0.105 0.000 2.244 236 N HA -0.206 4.533 4.740 -0.001 0.000 0.183 236 N C 1.354 176.907 175.510 0.072 0.000 1.016 236 N CA 1.782 54.874 53.050 0.072 0.000 0.866 236 N CB -0.492 38.040 38.487 0.076 0.000 0.980 236 N HN 0.822 nan 8.380 nan 0.000 0.430 237 W N 1.925 123.231 121.300 0.009 0.000 2.355 237 W HA -0.142 4.518 4.660 -0.000 0.000 0.309 237 W C 1.865 178.389 176.519 0.009 0.000 1.206 237 W CA 1.038 58.389 57.345 0.009 0.000 1.284 237 W CB -0.511 28.956 29.460 0.010 0.000 1.145 237 W HN -0.235 nan 8.180 nan 0.000 0.502 238 V N 1.498 121.248 119.914 -0.273 0.000 2.219 238 V HA -0.405 3.714 4.120 -0.001 0.000 0.248 238 V C 2.713 178.605 176.094 -0.336 0.000 1.053 238 V CA 2.497 64.546 62.300 -0.418 0.000 1.009 238 V CB -1.264 30.514 31.823 -0.075 0.000 0.636 238 V HN 0.222 nan 8.190 nan 0.000 0.445 239 Q N -0.153 119.546 119.800 -0.167 0.000 2.077 239 Q HA -0.282 4.057 4.340 -0.001 0.000 0.206 239 Q C 2.240 178.151 176.000 -0.148 0.000 0.989 239 Q CA 2.156 57.884 55.803 -0.125 0.000 0.853 239 Q CB -0.618 28.083 28.738 -0.061 0.000 0.907 239 Q HN 0.766 nan 8.270 nan 0.000 0.418 240 Q N -0.276 119.431 119.800 -0.155 0.000 2.084 240 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 240 Q C 2.155 178.037 176.000 -0.197 0.000 0.978 240 Q CA 1.756 57.479 55.803 -0.134 0.000 0.844 240 Q CB -0.296 28.393 28.738 -0.082 0.000 0.898 240 Q HN 0.376 nan 8.270 nan 0.000 0.426 241 T N 1.765 116.101 114.554 -0.364 0.000 2.708 241 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 241 T C 1.899 176.456 174.700 -0.238 0.000 1.037 241 T CA 0.922 62.799 62.100 -0.371 0.000 1.146 241 T CB -0.247 68.222 68.868 -0.664 0.000 0.865 241 T HN 0.167 nan 8.240 nan 0.000 0.435 242 L N 0.745 121.832 121.223 -0.226 0.000 2.042 242 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 242 L C 3.126 179.935 176.870 -0.101 0.000 1.076 242 L CA 1.420 56.173 54.840 -0.144 0.000 0.749 242 L CB -0.887 41.097 42.059 -0.126 0.000 0.893 242 L HN 0.282 nan 8.230 nan 0.000 0.432 243 A N 0.234 122.994 122.820 -0.100 0.000 1.865 243 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 243 A C 2.470 180.018 177.584 -0.060 0.000 1.191 243 A CA 1.971 53.967 52.037 -0.068 0.000 0.623 243 A CB -0.760 18.204 19.000 -0.060 0.000 0.826 243 A HN 0.424 nan 8.150 nan 0.000 0.444 244 A N -0.976 121.802 122.820 -0.069 0.000 2.067 244 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 244 A C 1.015 178.572 177.584 -0.045 0.000 1.158 244 A CA 0.949 52.954 52.037 -0.052 0.000 0.661 244 A CB -0.278 18.690 19.000 -0.054 0.000 0.801 244 A HN 0.633 nan 8.150 nan 0.000 0.452 245 N N 0.000 118.668 118.700 -0.054 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 245 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667