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 1i51_1_B DATA FIRST_RESID 212 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 212 K HA 0.000 nan 4.320 nan 0.000 0.191 212 K C 0.000 176.611 176.600 0.018 0.000 0.988 212 K CA 0.000 56.296 56.287 0.015 0.000 0.838 212 K CB 0.000 32.509 32.500 0.014 0.000 1.064 213 I N -0.866 119.717 120.570 0.022 0.000 2.846 213 I HA 0.695 4.865 4.170 -0.001 0.000 0.307 213 I C -2.385 173.755 176.117 0.037 0.000 1.053 213 I CA -2.515 58.802 61.300 0.028 0.000 1.050 213 I CB 1.494 39.510 38.000 0.027 0.000 1.239 213 I HN 0.303 nan 8.210 nan 0.000 0.439 214 P HA 0.132 nan 4.420 nan 0.000 0.271 214 P C 0.912 178.259 177.300 0.078 0.000 1.216 214 P CA -0.607 62.524 63.100 0.053 0.000 0.771 214 P CB 1.263 32.995 31.700 0.053 0.000 0.864 215 V N -0.137 119.822 119.914 0.075 0.000 2.913 215 V HA -0.105 4.014 4.120 -0.001 0.000 0.260 215 V C 1.201 177.389 176.094 0.156 0.000 1.098 215 V CA 1.408 63.771 62.300 0.106 0.000 1.121 215 V CB -0.788 31.079 31.823 0.073 0.000 0.714 215 V HN 0.368 nan 8.190 nan 0.000 0.487 216 E N 1.149 121.417 120.200 0.113 0.000 2.474 216 E HA 0.374 4.723 4.350 -0.001 0.000 0.194 216 E C 1.265 178.019 176.600 0.257 0.000 1.041 216 E CA 0.685 57.143 56.400 0.096 0.000 0.874 216 E CB 0.307 30.019 29.700 0.021 0.000 0.914 216 E HN 0.781 nan 8.360 nan 0.000 0.498 217 A N 1.411 124.373 122.820 0.236 0.000 2.366 217 A HA 0.098 4.418 4.320 -0.001 0.000 0.250 217 A C 0.302 178.033 177.584 0.246 0.000 1.099 217 A CA 0.010 52.173 52.037 0.210 0.000 0.794 217 A CB 0.145 19.211 19.000 0.111 0.000 1.056 217 A HN 0.233 nan 8.150 nan 0.000 0.499 218 D N -1.880 118.590 120.400 0.116 0.000 2.837 218 D HA -0.160 4.480 4.640 -0.001 0.000 0.230 218 D C -0.831 175.370 176.300 -0.165 0.000 1.152 218 D CA 1.424 55.408 54.000 -0.027 0.000 0.736 218 D CB -1.507 39.230 40.800 -0.104 0.000 1.084 218 D HN 0.353 nan 8.370 nan 0.000 0.429 219 F N -0.024 119.920 119.950 -0.010 0.000 2.522 219 F HA 0.665 5.192 4.527 -0.001 0.000 0.324 219 F C 0.440 176.187 175.800 -0.087 0.000 1.077 219 F CA -0.926 57.028 58.000 -0.076 0.000 0.944 219 F CB 1.842 40.862 39.000 0.033 0.000 1.175 219 F HN -0.095 nan 8.300 nan 0.000 0.468 220 L N 3.173 124.326 121.223 -0.117 0.000 2.470 220 L HA 0.626 4.966 4.340 -0.001 0.000 0.268 220 L C -1.998 174.692 176.870 -0.299 0.000 0.964 220 L CA -0.312 54.489 54.840 -0.065 0.000 0.839 220 L CB 1.242 43.275 42.059 -0.044 0.000 1.276 220 L HN 0.432 nan 8.230 nan 0.000 0.403 221 F N 3.926 123.880 119.950 0.008 0.000 2.482 221 F HA 0.738 5.265 4.527 -0.001 0.000 0.331 221 F C 0.391 176.112 175.800 -0.133 0.000 1.115 221 F CA -0.565 57.351 58.000 -0.141 0.000 0.955 221 F CB 2.177 41.017 39.000 -0.266 0.000 1.136 221 F HN 0.507 nan 8.300 nan 0.000 0.452 222 A N 3.942 126.748 122.820 -0.025 0.000 2.399 222 A HA 0.616 4.936 4.320 -0.001 0.000 0.327 222 A C -1.558 175.972 177.584 -0.091 0.000 1.367 222 A CA -0.445 51.635 52.037 0.072 0.000 0.842 222 A CB -0.371 18.768 19.000 0.232 0.000 1.142 222 A HN 0.640 nan 8.150 nan 0.000 0.495 223 Y N 1.257 121.503 120.300 -0.090 0.000 2.310 223 Y HA 0.244 4.794 4.550 -0.001 0.000 0.326 223 Y C 1.881 177.333 175.900 -0.745 0.000 1.151 223 Y CA 0.466 58.400 58.100 -0.277 0.000 1.195 223 Y CB 1.644 40.010 38.460 -0.156 0.000 1.210 223 Y HN 0.773 nan 8.280 nan 0.000 0.483 224 S N -0.435 114.821 115.700 -0.741 0.000 2.453 224 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 224 S C 0.567 174.925 174.600 -0.404 0.000 1.005 224 S CA 0.899 58.464 58.200 -1.057 0.000 0.949 224 S CB -0.524 62.368 63.200 -0.513 0.000 0.774 224 S HN 0.760 nan 8.310 nan 0.000 0.510 225 T N -2.202 112.219 114.554 -0.221 0.000 2.843 225 T HA 0.659 5.008 4.350 -0.001 0.000 0.302 225 T C -0.527 174.095 174.700 -0.130 0.000 1.232 225 T CA -0.797 61.228 62.100 -0.126 0.000 1.009 225 T CB 1.323 70.150 68.868 -0.068 0.000 1.254 225 T HN -0.046 nan 8.240 nan 0.000 0.504 226 V N 2.318 122.146 119.914 -0.143 0.000 3.051 226 V HA 0.363 4.482 4.120 -0.001 0.000 0.306 226 V C -2.026 174.017 176.094 -0.084 0.000 1.083 226 V CA -1.686 60.522 62.300 -0.153 0.000 1.104 226 V CB 0.734 32.416 31.823 -0.236 0.000 1.027 226 V HN 0.865 nan 8.190 nan 0.000 0.483 227 P HA 0.212 nan 4.420 nan 0.000 0.262 227 P C 0.692 178.045 177.300 0.087 0.000 1.182 227 P CA 1.427 64.478 63.100 -0.081 0.000 0.761 227 P CB 0.359 31.991 31.700 -0.113 0.000 0.795 228 G N 0.863 109.682 108.800 0.031 0.000 2.253 228 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 228 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 228 G C -0.005 174.892 174.900 -0.005 0.000 0.998 228 G CA -0.258 44.851 45.100 0.015 0.000 0.621 228 G HN 0.426 nan 8.290 nan 0.000 0.524 229 Y N -0.624 119.649 120.300 -0.045 0.000 2.418 229 Y HA 0.677 5.227 4.550 -0.001 0.000 0.327 229 Y C 0.641 176.531 175.900 -0.017 0.000 1.309 229 Y CA -1.138 56.961 58.100 -0.002 0.000 1.423 229 Y CB 0.323 38.799 38.460 0.026 0.000 1.423 229 Y HN 0.196 nan 8.280 nan 0.000 0.532 230 Y N -0.263 120.047 120.300 0.017 0.000 2.376 230 Y HA 0.423 4.973 4.550 -0.000 0.000 0.325 230 Y C -0.087 175.667 175.900 -0.244 0.000 1.199 230 Y CA -0.340 57.633 58.100 -0.211 0.000 1.206 230 Y CB 1.266 39.492 38.460 -0.390 0.000 1.229 230 Y HN 0.443 nan 8.280 nan 0.000 0.480 231 S N 4.977 120.160 115.700 -0.862 0.000 2.449 231 S HA 0.384 4.854 4.470 -0.001 0.000 0.310 231 S C -1.397 172.713 174.600 -0.817 0.000 1.096 231 S CA -0.601 57.246 58.200 -0.588 0.000 1.095 231 S CB 0.185 63.137 63.200 -0.413 0.000 1.007 231 S HN 0.619 nan 8.310 nan 0.000 0.474 232 W N 4.160 125.084 121.300 -0.628 0.000 2.283 232 W HA 0.669 5.328 4.660 -0.002 0.000 0.341 232 W C 0.797 176.890 176.519 -0.710 0.000 1.206 232 W CA -0.515 56.322 57.345 -0.847 0.000 1.294 232 W CB 0.660 29.005 29.460 -1.858 0.000 1.154 232 W HN 0.669 nan 8.180 nan 0.000 0.613 233 R N -0.097 120.315 120.500 -0.146 0.000 2.664 233 R HA 0.626 4.965 4.340 -0.001 0.000 0.266 233 R C -1.487 174.950 176.300 0.227 0.000 1.046 233 R CA -1.011 55.124 56.100 0.058 0.000 0.885 233 R CB 1.211 31.522 30.300 0.019 0.000 1.254 233 R HN 0.371 nan 8.270 nan 0.000 0.465 234 S N 0.614 116.489 115.700 0.293 0.000 2.552 234 S HA 0.405 4.874 4.470 -0.001 0.000 0.314 234 S C -1.709 173.002 174.600 0.186 0.000 1.099 234 S CA -1.365 57.001 58.200 0.276 0.000 1.070 234 S CB 1.926 65.324 63.200 0.330 0.000 0.998 234 S HN 0.645 nan 8.310 nan 0.000 0.474 235 P HA -0.082 nan 4.420 nan 0.000 0.222 235 P C 1.293 178.652 177.300 0.100 0.000 1.142 235 P CA 1.538 64.700 63.100 0.104 0.000 0.788 235 P CB -0.305 31.449 31.700 0.090 0.000 0.767 236 G N -0.192 108.678 108.800 0.117 0.000 2.459 236 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.213 236 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.213 236 G C 1.730 176.693 174.900 0.104 0.000 1.155 236 G CA 0.065 45.225 45.100 0.100 0.000 0.811 236 G HN 0.247 nan 8.290 nan 0.000 0.534 237 R N -0.761 119.824 120.500 0.142 0.000 2.419 237 R HA 0.385 4.725 4.340 -0.001 0.000 0.235 237 R C 1.030 177.429 176.300 0.165 0.000 0.899 237 R CA 0.437 56.626 56.100 0.148 0.000 1.048 237 R CB 1.021 31.425 30.300 0.174 0.000 1.182 237 R HN 0.438 nan 8.270 nan 0.000 0.544 238 G N 0.758 109.665 108.800 0.178 0.000 2.610 238 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.304 238 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.304 238 G C -0.547 174.485 174.900 0.220 0.000 1.309 238 G CA -0.687 44.508 45.100 0.159 0.000 0.906 238 G HN 0.106 nan 8.290 nan 0.000 0.521 239 S N 0.040 115.837 115.700 0.162 0.000 2.563 239 S HA 0.174 4.643 4.470 -0.001 0.000 0.284 239 S C 1.180 175.951 174.600 0.286 0.000 1.331 239 S CA 0.615 58.917 58.200 0.171 0.000 1.047 239 S CB 0.434 63.709 63.200 0.124 0.000 0.859 239 S HN 0.527 nan 8.310 nan 0.000 0.514 240 W N 2.005 123.304 121.300 -0.002 0.000 2.379 240 W HA -0.042 4.617 4.660 -0.001 0.000 0.307 240 W C 1.986 178.305 176.519 -0.334 0.000 1.200 240 W CA -0.189 56.921 57.345 -0.392 0.000 1.297 240 W CB -1.311 27.854 29.460 -0.491 0.000 1.140 240 W HN 0.835 nan 8.180 nan 0.000 0.507 241 F N 0.843 120.801 119.950 0.014 0.000 2.091 241 F HA -0.245 4.282 4.527 -0.001 0.000 0.299 241 F C 2.122 177.922 175.800 0.000 0.000 1.103 241 F CA 1.886 59.880 58.000 -0.010 0.000 1.228 241 F CB -0.906 38.104 39.000 0.016 0.000 0.984 241 F HN -0.301 nan 8.300 nan 0.000 0.477 242 V N 0.544 120.410 119.914 -0.080 0.000 2.307 242 V HA -0.298 3.822 4.120 -0.001 0.000 0.245 242 V C 2.349 178.380 176.094 -0.106 0.000 1.045 242 V CA 2.122 64.315 62.300 -0.178 0.000 1.024 242 V CB -0.904 30.901 31.823 -0.029 0.000 0.651 242 V HN 0.372 nan 8.190 nan 0.000 0.449 243 Q N 0.237 120.045 119.800 0.012 0.000 2.112 243 Q HA -0.248 4.091 4.340 -0.001 0.000 0.206 243 Q C 2.380 178.411 176.000 0.051 0.000 0.987 243 Q CA 2.045 57.897 55.803 0.081 0.000 0.858 243 Q CB -0.460 28.423 28.738 0.241 0.000 0.905 243 Q HN 0.676 nan 8.270 nan 0.000 0.420 244 A N 0.632 123.453 122.820 0.002 0.000 1.929 244 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 244 A C 2.027 179.572 177.584 -0.065 0.000 1.176 244 A CA 0.822 52.870 52.037 0.019 0.000 0.628 244 A CB -0.426 18.584 19.000 0.017 0.000 0.816 244 A HN 0.320 nan 8.150 nan 0.000 0.444 245 L N -0.188 120.899 121.223 -0.227 0.000 2.027 245 L HA -0.146 4.193 4.340 -0.001 0.000 0.206 245 L C 2.427 179.215 176.870 -0.137 0.000 1.074 245 L CA 2.210 56.892 54.840 -0.263 0.000 0.745 245 L CB -0.977 40.766 42.059 -0.527 0.000 0.898 245 L HN 0.431 nan 8.230 nan 0.000 0.433 246 C N -1.162 118.065 119.300 -0.121 0.000 2.429 246 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 246 C C 3.232 178.199 174.990 -0.038 0.000 1.262 246 C CA 1.226 60.200 59.018 -0.073 0.000 1.733 246 C CB -1.070 26.636 27.740 -0.057 0.000 2.010 246 C HN 0.767 nan 8.230 nan 0.000 0.483 247 S N 0.609 116.301 115.700 -0.014 0.000 2.356 247 S HA -0.114 4.356 4.470 -0.001 0.000 0.223 247 S C 1.763 176.370 174.600 0.012 0.000 1.032 247 S CA 1.486 59.689 58.200 0.005 0.000 1.005 247 S CB -0.258 62.964 63.200 0.036 0.000 0.867 247 S HN 0.440 nan 8.310 nan 0.000 0.449 248 I N 1.524 122.118 120.570 0.041 0.000 2.202 248 I HA -0.076 4.093 4.170 -0.001 0.000 0.242 248 I C 2.367 178.537 176.117 0.089 0.000 1.091 248 I CA 1.079 62.443 61.300 0.107 0.000 1.368 248 I CB -1.445 36.627 38.000 0.119 0.000 1.058 248 I HN 0.356 nan 8.210 nan 0.000 0.410 249 L N 0.208 121.452 121.223 0.034 0.000 2.131 249 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 249 L C 2.415 179.280 176.870 -0.009 0.000 1.092 249 L CA 1.122 55.973 54.840 0.019 0.000 0.759 249 L CB -0.398 41.637 42.059 -0.041 0.000 0.903 249 L HN 0.179 nan 8.230 nan 0.000 0.435 250 E N 0.179 120.360 120.200 -0.033 0.000 2.268 250 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 250 E C 1.772 178.323 176.600 -0.082 0.000 0.995 250 E CA 1.009 57.379 56.400 -0.050 0.000 0.836 250 E CB 0.177 29.849 29.700 -0.047 0.000 0.763 250 E HN 0.499 nan 8.360 nan 0.000 0.491 251 E N -1.742 118.377 120.200 -0.135 0.000 2.413 251 E HA 0.077 4.427 4.350 -0.001 0.000 0.203 251 E C 0.737 177.050 176.600 -0.478 0.000 0.957 251 E CA 0.323 56.526 56.400 -0.328 0.000 0.950 251 E CB 0.447 29.861 29.700 -0.476 0.000 0.957 251 E HN 0.312 nan 8.360 nan 0.000 0.497 252 H N -1.254 117.841 119.070 0.042 0.000 3.540 252 H HA 0.200 4.755 4.556 -0.001 0.000 0.259 252 H C 1.723 177.108 175.328 0.095 0.000 1.197 252 H CA 0.502 56.589 56.048 0.064 0.000 1.136 252 H CB 0.763 30.563 29.762 0.063 0.000 1.605 252 H HN 0.174 nan 8.280 nan 0.000 0.657 253 G N 1.706 110.604 108.800 0.164 0.000 2.503 253 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.221 253 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.221 253 G C 1.501 176.553 174.900 0.254 0.000 1.131 253 G CA 0.762 45.970 45.100 0.179 0.000 0.756 253 G HN 0.276 nan 8.290 nan 0.000 0.572 254 K N -0.218 120.294 120.400 0.186 0.000 2.358 254 K HA 0.140 4.459 4.320 -0.001 0.000 0.197 254 K C 0.782 177.496 176.600 0.190 0.000 1.025 254 K CA 0.247 56.649 56.287 0.191 0.000 1.104 254 K CB 0.568 33.138 32.500 0.117 0.000 0.855 254 K HN 0.180 nan 8.250 nan 0.000 0.531 255 D N 0.035 120.564 120.400 0.214 0.000 2.470 255 D HA 0.108 4.747 4.640 -0.001 0.000 0.238 255 D C 0.511 176.982 176.300 0.284 0.000 1.054 255 D CA 0.320 54.443 54.000 0.206 0.000 0.896 255 D CB 0.845 41.757 40.800 0.185 0.000 1.118 255 D HN 0.038 nan 8.370 nan 0.000 0.497 256 L N 1.007 122.385 121.223 0.258 0.000 2.334 256 L HA 0.300 4.640 4.340 -0.001 0.000 0.270 256 L C 0.650 177.491 176.870 -0.048 0.000 1.018 256 L CA -0.859 54.082 54.840 0.169 0.000 0.811 256 L CB 1.822 43.908 42.059 0.045 0.000 1.271 256 L HN -0.183 nan 8.230 nan 0.000 0.443 257 E N 0.929 120.908 120.200 -0.368 0.000 2.383 257 E HA 0.011 4.360 4.350 -0.001 0.000 0.264 257 E C 0.908 177.290 176.600 -0.363 0.000 1.050 257 E CA -0.253 55.682 56.400 -0.776 0.000 0.896 257 E CB 1.128 30.379 29.700 -0.748 0.000 0.982 257 E HN 0.447 nan 8.360 nan 0.000 0.424 258 I N 3.789 124.131 120.570 -0.381 0.000 2.143 258 I HA -0.340 3.829 4.170 -0.001 0.000 0.245 258 I C 1.883 177.949 176.117 -0.085 0.000 1.068 258 I CA 1.623 62.813 61.300 -0.183 0.000 1.326 258 I CB -0.423 37.451 38.000 -0.210 0.000 1.028 258 I HN 0.599 nan 8.210 nan 0.000 0.412 259 M N -0.647 118.887 119.600 -0.110 0.000 2.296 259 M HA -0.161 4.318 4.480 -0.001 0.000 0.265 259 M C 2.103 178.380 176.300 -0.039 0.000 1.064 259 M CA 1.275 56.544 55.300 -0.052 0.000 1.109 259 M CB -1.167 31.400 32.600 -0.054 0.000 1.396 259 M HN 0.361 nan 8.290 nan 0.000 0.430 260 Q N -0.138 119.620 119.800 -0.069 0.000 2.079 260 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 260 Q C 2.090 178.073 176.000 -0.027 0.000 0.974 260 Q CA 0.935 56.707 55.803 -0.053 0.000 0.840 260 Q CB 0.077 28.772 28.738 -0.073 0.000 0.898 260 Q HN 0.371 nan 8.270 nan 0.000 0.430 261 I N 1.045 121.609 120.570 -0.009 0.000 2.076 261 I HA -0.300 3.870 4.170 -0.001 0.000 0.237 261 I C 2.378 178.528 176.117 0.054 0.000 1.059 261 I CA 1.617 62.942 61.300 0.041 0.000 1.317 261 I CB -1.305 36.746 38.000 0.085 0.000 1.037 261 I HN 0.277 nan 8.210 nan 0.000 0.398 262 L N 0.142 121.402 121.223 0.061 0.000 2.079 262 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 262 L C 2.557 179.479 176.870 0.086 0.000 1.081 262 L CA 1.528 56.424 54.840 0.094 0.000 0.752 262 L CB -0.998 41.123 42.059 0.103 0.000 0.896 262 L HN 0.306 nan 8.230 nan 0.000 0.433 263 T N -0.795 113.790 114.554 0.051 0.000 2.788 263 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 263 T C 2.005 176.733 174.700 0.047 0.000 1.044 263 T CA 1.101 63.226 62.100 0.042 0.000 1.139 263 T CB -0.134 68.744 68.868 0.017 0.000 0.867 263 T HN 0.319 nan 8.240 nan 0.000 0.454 264 R N 0.320 120.845 120.500 0.042 0.000 2.148 264 R HA 0.051 4.390 4.340 -0.001 0.000 0.223 264 R C 2.414 178.766 176.300 0.086 0.000 1.088 264 R CA 0.586 56.718 56.100 0.053 0.000 0.985 264 R CB -0.452 29.870 30.300 0.037 0.000 0.880 264 R HN 0.238 nan 8.270 nan 0.000 0.451 265 V N 1.669 121.639 119.914 0.094 0.000 2.358 265 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 265 V C 1.623 177.799 176.094 0.137 0.000 1.047 265 V CA 1.672 64.039 62.300 0.112 0.000 1.035 265 V CB -0.485 31.402 31.823 0.108 0.000 0.658 265 V HN 0.296 nan 8.190 nan 0.000 0.452 266 N N 0.401 119.178 118.700 0.128 0.000 2.094 266 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 266 N C 1.625 177.182 175.510 0.078 0.000 1.023 266 N CA 1.965 55.080 53.050 0.108 0.000 0.857 266 N CB -0.449 38.086 38.487 0.080 0.000 1.013 266 N HN 0.628 nan 8.380 nan 0.000 0.426 267 D N -0.081 120.356 120.400 0.062 0.000 2.097 267 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 267 D C 2.015 178.332 176.300 0.027 0.000 0.984 267 D CA 0.859 54.877 54.000 0.030 0.000 0.826 267 D CB 0.041 40.857 40.800 0.026 0.000 0.973 267 D HN 0.086 nan 8.370 nan 0.000 0.460 268 R N 0.255 120.820 120.500 0.108 0.000 2.091 268 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 268 R C 2.160 178.623 176.300 0.272 0.000 1.136 268 R CA 1.740 57.978 56.100 0.230 0.000 0.959 268 R CB -1.097 29.368 30.300 0.274 0.000 0.856 268 R HN 0.250 nan 8.270 nan 0.000 0.437 269 V N 0.032 120.052 119.914 0.176 0.000 2.871 269 V HA 0.155 4.275 4.120 -0.001 0.000 0.256 269 V C 1.781 177.956 176.094 0.135 0.000 1.082 269 V CA 1.532 63.897 62.300 0.110 0.000 1.105 269 V CB -0.151 31.681 31.823 0.016 0.000 0.713 269 V HN 0.481 nan 8.190 nan 0.000 0.473 270 A N 0.219 123.087 122.820 0.080 0.000 1.874 270 A HA -0.021 4.298 4.320 -0.001 0.000 0.214 270 A C 2.273 179.839 177.584 -0.030 0.000 1.189 270 A CA 1.497 53.556 52.037 0.037 0.000 0.615 270 A CB -0.416 18.593 19.000 0.015 0.000 0.830 270 A HN 0.508 nan 8.150 nan 0.000 0.443 271 R N -1.208 119.214 120.500 -0.131 0.000 2.090 271 R HA 0.061 4.401 4.340 -0.001 0.000 0.219 271 R C 1.455 177.558 176.300 -0.328 0.000 1.100 271 R CA 1.141 57.066 56.100 -0.290 0.000 0.991 271 R CB -0.112 29.886 30.300 -0.504 0.000 0.893 271 R HN 0.590 nan 8.270 nan 0.000 0.443 272 H N -1.424 117.642 119.070 -0.006 0.000 2.526 272 H HA 0.171 4.727 4.556 -0.001 0.000 0.274 272 H C -0.583 174.440 175.328 -0.509 0.000 0.999 272 H CA 0.287 56.219 56.048 -0.193 0.000 1.157 272 H CB 0.146 29.790 29.762 -0.196 0.000 1.407 272 H HN -0.003 nan 8.280 nan 0.000 0.568 273 F N 0.484 120.216 119.950 -0.364 0.000 2.551 273 F HA 0.421 4.947 4.527 -0.001 0.000 0.316 273 F C 0.073 175.410 175.800 -0.772 0.000 1.089 273 F CA -0.945 56.564 58.000 -0.819 0.000 0.915 273 F CB 2.657 40.792 39.000 -1.442 0.000 1.186 273 F HN -0.125 nan 8.300 nan 0.000 0.456 274 E N 1.129 120.965 120.200 -0.607 0.000 2.397 274 E HA 0.376 4.725 4.350 -0.001 0.000 0.293 274 E C -1.139 175.375 176.600 -0.144 0.000 0.930 274 E CA -0.498 55.736 56.400 -0.278 0.000 0.793 274 E CB 1.563 31.145 29.700 -0.197 0.000 1.259 274 E HN 0.653 nan 8.360 nan 0.000 0.406 275 S N 3.332 118.996 115.700 -0.060 0.000 2.626 275 S HA 0.391 4.861 4.470 -0.001 0.000 0.257 275 S C -0.055 174.475 174.600 -0.116 0.000 1.288 275 S CA -0.441 57.663 58.200 -0.160 0.000 0.980 275 S CB 1.031 63.658 63.200 -0.954 0.000 0.975 275 S HN 0.564 nan 8.310 nan 0.000 0.577 276 Q N -0.512 119.320 119.800 0.052 0.000 2.403 276 Q HA 0.578 4.917 4.340 -0.001 0.000 0.267 276 Q C -1.713 174.489 176.000 0.337 0.000 0.991 276 Q CA -0.424 55.535 55.803 0.259 0.000 0.906 276 Q CB 2.281 31.155 28.738 0.227 0.000 1.422 276 Q HN 0.792 nan 8.270 nan 0.000 0.400 277 S N 0.470 116.415 115.700 0.409 0.000 2.537 277 S HA 0.200 4.669 4.470 -0.001 0.000 0.271 277 S C -0.418 174.290 174.600 0.181 0.000 1.148 277 S CA -0.498 57.894 58.200 0.320 0.000 0.868 277 S CB 1.339 64.818 63.200 0.465 0.000 1.115 277 S HN 0.665 nan 8.310 nan 0.000 0.461 278 D N 1.373 121.852 120.400 0.132 0.000 2.149 278 D HA -0.075 4.565 4.640 -0.001 0.000 0.198 278 D C 0.405 176.707 176.300 0.004 0.000 0.990 278 D CA 1.143 55.169 54.000 0.043 0.000 0.839 278 D CB -0.089 40.742 40.800 0.052 0.000 0.948 278 D HN 0.596 nan 8.370 nan 0.000 0.460 279 D N 0.410 120.839 120.400 0.049 0.000 2.389 279 D HA -0.005 4.634 4.640 -0.001 0.000 0.247 279 D C -1.426 174.799 176.300 -0.125 0.000 1.128 279 D CA -1.495 52.455 54.000 -0.083 0.000 0.884 279 D CB 2.106 42.813 40.800 -0.154 0.000 1.194 279 D HN -0.002 nan 8.370 nan 0.000 0.441 280 P HA -0.106 nan 4.420 nan 0.000 0.222 280 P C 0.821 178.007 177.300 -0.189 0.000 1.153 280 P CA 0.818 63.790 63.100 -0.213 0.000 0.798 280 P CB 0.238 31.750 31.700 -0.312 0.000 0.796 281 H N -1.393 117.504 119.070 -0.288 0.000 2.563 281 H HA 0.076 4.630 4.556 -0.002 0.000 0.272 281 H C 0.401 175.658 175.328 -0.119 0.000 1.005 281 H CA 0.728 56.587 56.048 -0.315 0.000 1.171 281 H CB -0.294 29.149 29.762 -0.531 0.000 1.351 281 H HN 0.230 nan 8.280 nan 0.000 0.602 282 F N -1.670 118.428 119.950 0.247 0.000 2.838 282 F HA 0.143 4.670 4.527 0.000 0.000 0.329 282 F C 0.679 176.659 175.800 0.300 0.000 1.116 282 F CA -1.023 57.163 58.000 0.311 0.000 1.155 282 F CB -0.414 38.773 39.000 0.313 0.000 1.106 282 F HN 0.019 nan 8.300 nan 0.000 0.538 283 H N 0.937 120.154 119.070 0.246 0.000 2.525 283 H HA 0.347 4.903 4.556 -0.001 0.000 0.339 283 H C 0.653 176.036 175.328 0.091 0.000 1.109 283 H CA 0.097 56.227 56.048 0.136 0.000 1.352 283 H CB 0.655 30.460 29.762 0.072 0.000 1.461 283 H HN 0.267 nan 8.280 nan 0.000 0.533 284 E N 0.871 120.713 120.200 -0.596 0.000 2.722 284 E HA -0.234 4.115 4.350 -0.001 0.000 0.265 284 E C -0.397 176.119 176.600 -0.140 0.000 1.081 284 E CA 0.356 56.508 56.400 -0.413 0.000 0.781 284 E CB -0.458 29.008 29.700 -0.391 0.000 1.372 284 E HN 0.465 nan 8.360 nan 0.000 0.423 285 K N 0.801 121.143 120.400 -0.096 0.000 2.138 285 K HA 0.337 4.657 4.320 -0.001 0.000 0.251 285 K C 0.660 177.284 176.600 0.040 0.000 1.015 285 K CA -0.031 56.276 56.287 0.033 0.000 0.917 285 K CB 0.676 33.297 32.500 0.202 0.000 1.021 285 K HN -0.072 nan 8.250 nan 0.000 0.485 286 K N 0.880 121.388 120.400 0.179 0.000 2.331 286 K HA 0.413 4.733 4.320 -0.001 0.000 0.238 286 K C -0.640 176.185 176.600 0.374 0.000 1.058 286 K CA -0.777 55.661 56.287 0.252 0.000 0.871 286 K CB 1.907 34.496 32.500 0.148 0.000 1.292 286 K HN 0.572 nan 8.250 nan 0.000 0.470 287 Q N 0.567 120.598 119.800 0.384 0.000 2.426 287 Q HA 0.529 4.868 4.340 -0.001 0.000 0.278 287 Q C -1.929 174.184 176.000 0.189 0.000 1.007 287 Q CA -0.741 55.257 55.803 0.324 0.000 0.850 287 Q CB 2.176 31.208 28.738 0.490 0.000 1.427 287 Q HN 0.493 nan 8.270 nan 0.000 0.391 288 I N 3.460 124.071 120.570 0.067 0.000 2.534 288 I HA 0.521 4.690 4.170 -0.001 0.000 0.288 288 I C -2.781 173.330 176.117 -0.010 0.000 1.077 288 I CA -2.119 59.197 61.300 0.027 0.000 1.051 288 I CB 2.231 40.215 38.000 -0.027 0.000 1.234 288 I HN 0.483 nan 8.210 nan 0.000 0.425 289 P HA 0.211 nan 4.420 nan 0.000 0.272 289 P C -1.360 175.929 177.300 -0.019 0.000 1.240 289 P CA -0.382 62.693 63.100 -0.041 0.000 0.791 289 P CB 0.531 32.266 31.700 0.059 0.000 0.978 290 C N 2.845 122.135 119.300 -0.017 0.000 2.364 290 C HA 0.546 5.005 4.460 -0.001 0.000 0.324 290 C C -0.838 174.235 174.990 0.139 0.000 1.234 290 C CA -0.378 58.668 59.018 0.047 0.000 1.417 290 C CB -0.359 27.387 27.740 0.010 0.000 2.101 290 C HN 0.286 nan 8.230 nan 0.000 0.466 291 V N 7.089 127.077 119.914 0.124 0.000 2.357 291 V HA 0.458 4.578 4.120 -0.001 0.000 0.284 291 V C -0.140 176.050 176.094 0.159 0.000 1.018 291 V CA -0.428 61.962 62.300 0.150 0.000 0.841 291 V CB 1.397 33.289 31.823 0.115 0.000 0.991 291 V HN 0.690 nan 8.190 nan 0.000 0.437 292 V N 3.997 124.046 119.914 0.226 0.000 2.328 292 V HA 0.480 4.600 4.120 -0.001 0.000 0.278 292 V C 0.261 176.500 176.094 0.243 0.000 1.021 292 V CA -0.078 62.358 62.300 0.227 0.000 0.838 292 V CB 1.526 33.513 31.823 0.272 0.000 0.999 292 V HN 0.867 nan 8.190 nan 0.000 0.447 293 S N 4.889 120.686 115.700 0.161 0.000 2.473 293 S HA 0.695 5.165 4.470 -0.001 0.000 0.307 293 S C -0.026 174.652 174.600 0.131 0.000 1.094 293 S CA -0.605 57.677 58.200 0.136 0.000 1.070 293 S CB 1.239 64.484 63.200 0.075 0.000 1.019 293 S HN 0.631 nan 8.310 nan 0.000 0.480 294 M N 4.742 124.435 119.600 0.155 0.000 2.596 294 M HA 0.433 4.913 4.480 -0.001 0.000 0.364 294 M C -0.632 175.731 176.300 0.104 0.000 1.158 294 M CA 0.113 55.500 55.300 0.145 0.000 0.940 294 M CB 0.329 33.059 32.600 0.218 0.000 1.388 294 M HN 0.501 nan 8.290 nan 0.000 0.522 295 L N 0.049 121.310 121.223 0.063 0.000 2.439 295 L HA 0.235 4.574 4.340 -0.001 0.000 0.269 295 L C 1.315 178.192 176.870 0.012 0.000 1.179 295 L CA 0.071 54.921 54.840 0.017 0.000 0.828 295 L CB 0.732 42.781 42.059 -0.017 0.000 1.106 295 L HN 0.407 nan 8.230 nan 0.000 0.467 296 T N -2.727 111.827 114.554 -0.001 0.000 3.044 296 T HA 0.268 4.617 4.350 -0.001 0.000 0.260 296 T C 0.386 175.081 174.700 -0.010 0.000 1.019 296 T CA -0.265 61.835 62.100 0.001 0.000 0.921 296 T CB 0.308 69.180 68.868 0.006 0.000 1.053 296 T HN 0.363 nan 8.240 nan 0.000 0.533 297 K N 1.078 121.463 120.400 -0.025 0.000 2.499 297 K HA 0.452 4.771 4.320 -0.001 0.000 0.277 297 K C -0.966 175.600 176.600 -0.055 0.000 1.025 297 K CA -0.615 55.655 56.287 -0.028 0.000 0.900 297 K CB 1.823 34.308 32.500 -0.024 0.000 1.494 297 K HN 0.240 nan 8.250 nan 0.000 0.442 298 E N 0.956 121.126 120.200 -0.051 0.000 2.331 298 E HA 0.243 4.593 4.350 -0.001 0.000 0.272 298 E C -0.604 175.899 176.600 -0.161 0.000 1.036 298 E CA -0.687 55.644 56.400 -0.116 0.000 0.864 298 E CB 0.789 30.451 29.700 -0.063 0.000 1.035 298 E HN 0.140 nan 8.360 nan 0.000 0.408 299 L N 3.645 124.673 121.223 -0.324 0.000 2.319 299 L HA 0.341 4.680 4.340 -0.001 0.000 0.281 299 L C -1.832 174.675 176.870 -0.604 0.000 1.005 299 L CA -0.512 54.102 54.840 -0.378 0.000 0.828 299 L CB 0.481 42.309 42.059 -0.386 0.000 1.227 299 L HN 0.392 nan 8.230 nan 0.000 0.415 300 Y N 4.677 124.772 120.300 -0.343 0.000 2.364 300 Y HA 0.371 4.921 4.550 -0.001 0.000 0.340 300 Y C 0.273 175.976 175.900 -0.327 0.000 0.975 300 Y CA -0.272 57.648 58.100 -0.301 0.000 1.089 300 Y CB 1.546 39.930 38.460 -0.127 0.000 1.192 300 Y HN 0.548 nan 8.280 nan 0.000 0.454 301 F N -0.350 119.688 119.950 0.146 0.000 2.710 301 F HA -0.029 4.498 4.527 -0.001 0.000 0.298 301 F C 1.250 177.093 175.800 0.073 0.000 1.137 301 F CA -0.055 57.992 58.000 0.077 0.000 1.444 301 F CB -0.276 38.750 39.000 0.043 0.000 1.111 301 F HN 0.308 nan 8.300 nan 0.000 0.580 302 S N 1.482 117.317 115.700 0.226 0.000 2.503 302 S HA 0.161 4.630 4.470 -0.001 0.000 0.317 302 S C 0.150 174.797 174.600 0.078 0.000 1.162 302 S CA -0.668 57.608 58.200 0.128 0.000 1.124 302 S CB -0.185 63.062 63.200 0.078 0.000 1.207 302 S HN 0.307 nan 8.310 nan 0.000 0.538 303 Q N 0.000 119.845 119.800 0.076 0.000 2.315 303 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 303 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 303 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481