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 3oa1_1_B DATA FIRST_RESID 190 DATA SEQUENCE NEEDDLSVEA EIAHQIAESF SKKYKFPSRS SGILLYNFEQ LKMNLDDIVK DATA SEQUENCE EAKNVPGVTR LARDGSKLPL RCVLGWVALA NSKKFQLLVE SNKLSKIMQD DATA SEQUENCE DLNRYT 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 190 N HA 0.000 nan 4.740 nan 0.000 0.220 190 N C 0.000 175.508 175.510 -0.003 0.000 1.280 190 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 190 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 191 E N 0.886 121.084 120.200 -0.003 0.000 2.051 191 E HA -0.137 4.208 4.350 -0.008 0.000 0.192 191 E C 1.574 178.172 176.600 -0.004 0.000 0.991 191 E CA 1.694 58.092 56.400 -0.003 0.000 0.799 191 E CB -0.850 28.848 29.700 -0.003 0.000 0.748 191 E HN 0.798 nan 8.360 nan 0.000 0.449 192 E N -0.023 120.174 120.200 -0.004 0.000 2.058 192 E HA -0.228 4.116 4.350 -0.008 0.000 0.194 192 E C 2.136 178.733 176.600 -0.005 0.000 0.997 192 E CA 1.546 57.943 56.400 -0.005 0.000 0.801 192 E CB -0.155 29.542 29.700 -0.005 0.000 0.746 192 E HN 0.617 nan 8.360 nan 0.000 0.450 193 D N -0.093 120.304 120.400 -0.005 0.000 2.117 193 D HA -0.153 4.482 4.640 -0.008 0.000 0.198 193 D C 1.872 178.169 176.300 -0.005 0.000 0.982 193 D CA 2.026 56.024 54.000 -0.005 0.000 0.828 193 D CB -0.183 40.614 40.800 -0.004 0.000 0.967 193 D HN 0.269 nan 8.370 nan 0.000 0.464 194 D N 0.239 120.637 120.400 -0.005 0.000 2.116 194 D HA -0.174 4.461 4.640 -0.008 0.000 0.193 194 D C 2.073 178.370 176.300 -0.005 0.000 0.998 194 D CA 1.408 55.405 54.000 -0.005 0.000 0.836 194 D CB -0.806 39.992 40.800 -0.004 0.000 0.951 194 D HN 0.119 nan 8.370 nan 0.000 0.449 195 L N 0.606 121.826 121.223 -0.005 0.000 2.083 195 L HA -0.027 4.308 4.340 -0.008 0.000 0.209 195 L C 2.845 179.712 176.870 -0.006 0.000 1.083 195 L CA 1.947 56.783 54.840 -0.006 0.000 0.752 195 L CB -0.820 41.235 42.059 -0.007 0.000 0.899 195 L HN 0.350 nan 8.230 nan 0.000 0.433 196 S N -1.192 114.505 115.700 -0.006 0.000 2.355 196 S HA -0.126 4.339 4.470 -0.008 0.000 0.222 196 S C 2.096 176.696 174.600 -0.001 0.000 1.031 196 S CA 1.314 59.510 58.200 -0.006 0.000 0.993 196 S CB -0.175 63.022 63.200 -0.006 0.000 0.859 196 S HN 0.167 nan 8.310 nan 0.000 0.453 197 V N 1.782 121.695 119.914 -0.001 0.000 2.287 197 V HA -0.178 3.937 4.120 -0.008 0.000 0.248 197 V C 2.462 178.556 176.094 0.001 0.000 1.053 197 V CA 2.271 64.571 62.300 0.000 0.000 1.027 197 V CB -0.814 31.006 31.823 -0.005 0.000 0.646 197 V HN 0.534 nan 8.190 nan 0.000 0.447 198 E N 0.042 120.240 120.200 -0.002 0.000 2.058 198 E HA -0.215 4.130 4.350 -0.008 0.000 0.194 198 E C 2.310 178.910 176.600 0.000 0.000 0.997 198 E CA 1.395 57.793 56.400 -0.004 0.000 0.801 198 E CB -0.394 29.303 29.700 -0.005 0.000 0.746 198 E HN 0.598 nan 8.360 nan 0.000 0.450 199 A N 1.101 123.923 122.820 0.003 0.000 1.933 199 A HA -0.254 4.061 4.320 -0.008 0.000 0.218 199 A C 2.060 179.670 177.584 0.043 0.000 1.175 199 A CA 1.818 53.862 52.037 0.012 0.000 0.628 199 A CB -0.394 18.605 19.000 -0.002 0.000 0.814 199 A HN 0.173 nan 8.150 nan 0.000 0.444 200 E N 0.270 120.494 120.200 0.041 0.000 2.072 200 E HA -0.095 4.250 4.350 -0.008 0.000 0.190 200 E C 1.695 178.347 176.600 0.087 0.000 0.982 200 E CA 1.350 57.799 56.400 0.082 0.000 0.803 200 E CB -0.377 29.355 29.700 0.053 0.000 0.755 200 E HN 0.624 nan 8.360 nan 0.000 0.453 201 I N 0.496 121.082 120.570 0.027 0.000 2.202 201 I HA -0.245 3.920 4.170 -0.008 0.000 0.242 201 I C 2.417 178.506 176.117 -0.046 0.000 1.091 201 I CA 1.075 62.366 61.300 -0.014 0.000 1.368 201 I CB -0.468 37.517 38.000 -0.025 0.000 1.058 201 I HN 0.205 nan 8.210 nan 0.000 0.410 202 A N 0.401 123.205 122.820 -0.027 0.000 1.917 202 A HA -0.341 3.974 4.320 -0.008 0.000 0.219 202 A C 2.202 179.765 177.584 -0.035 0.000 1.182 202 A CA 2.470 54.478 52.037 -0.048 0.000 0.633 202 A CB -1.095 17.888 19.000 -0.028 0.000 0.819 202 A HN 0.626 nan 8.150 nan 0.000 0.448 203 H N -0.426 118.611 119.070 -0.055 0.000 2.321 203 H HA -0.113 4.439 4.556 -0.008 0.000 0.300 203 H C 2.048 177.358 175.328 -0.032 0.000 1.087 203 H CA 2.302 58.325 56.048 -0.041 0.000 1.319 203 H CB -0.360 29.389 29.762 -0.023 0.000 1.379 203 H HN 0.569 nan 8.280 nan 0.000 0.501 204 Q N -0.213 119.376 119.800 -0.351 0.000 2.079 204 Q HA -0.059 4.276 4.340 -0.008 0.000 0.200 204 Q C 2.613 178.478 176.000 -0.224 0.000 0.974 204 Q CA 1.544 57.126 55.803 -0.369 0.000 0.840 204 Q CB 0.107 28.759 28.738 -0.143 0.000 0.898 204 Q HN 0.556 nan 8.270 nan 0.000 0.430 205 I N 0.675 121.104 120.570 -0.236 0.000 2.179 205 I HA -0.272 3.893 4.170 -0.008 0.000 0.242 205 I C 2.479 178.521 176.117 -0.126 0.000 1.088 205 I CA 0.950 62.036 61.300 -0.356 0.000 1.357 205 I CB -0.526 37.129 38.000 -0.575 0.000 1.051 205 I HN 0.142 nan 8.210 nan 0.000 0.409 206 A N 0.526 123.259 122.820 -0.145 0.000 1.908 206 A HA -0.296 4.019 4.320 -0.008 0.000 0.218 206 A C 2.335 179.901 177.584 -0.030 0.000 1.181 206 A CA 2.181 54.134 52.037 -0.139 0.000 0.627 206 A CB -0.726 18.183 19.000 -0.152 0.000 0.818 206 A HN 0.551 nan 8.150 nan 0.000 0.445 207 E N -0.406 119.747 120.200 -0.077 0.000 2.150 207 E HA -0.086 4.259 4.350 -0.008 0.000 0.193 207 E C 0.785 177.421 176.600 0.060 0.000 0.985 207 E CA 1.258 57.634 56.400 -0.040 0.000 0.814 207 E CB -0.002 29.596 29.700 -0.170 0.000 0.752 207 E HN 0.488 nan 8.360 nan 0.000 0.466 208 S N 0.035 115.808 115.700 0.122 0.000 2.588 208 S HA 0.135 4.600 4.470 -0.008 0.000 0.245 208 S C 0.355 175.171 174.600 0.360 0.000 1.021 208 S CA -0.628 57.709 58.200 0.228 0.000 1.006 208 S CB -0.039 63.355 63.200 0.322 0.000 0.830 208 S HN 0.265 nan 8.310 nan 0.000 0.468 209 F N 2.835 122.863 119.950 0.131 0.000 2.161 209 F HA -0.134 4.388 4.527 -0.007 0.000 0.300 209 F C 1.954 177.878 175.800 0.207 0.000 1.089 209 F CA 1.304 59.413 58.000 0.181 0.000 1.282 209 F CB 0.032 39.070 39.000 0.063 0.000 1.010 209 F HN 0.190 nan 8.300 nan 0.000 0.485 210 S N -1.373 114.434 115.700 0.178 0.000 2.540 210 S HA 0.076 4.541 4.470 -0.008 0.000 0.218 210 S C 0.553 175.134 174.600 -0.032 0.000 0.977 210 S CA -0.484 57.735 58.200 0.032 0.000 0.918 210 S CB -0.070 63.170 63.200 0.067 0.000 0.806 210 S HN 0.144 nan 8.310 nan 0.000 0.496 211 K N 3.075 123.452 120.400 -0.039 0.000 2.436 211 K HA 0.010 4.325 4.320 -0.008 0.000 0.282 211 K C -0.536 175.838 176.600 -0.377 0.000 1.044 211 K CA 0.086 56.230 56.287 -0.237 0.000 1.028 211 K CB 0.325 32.619 32.500 -0.344 0.000 0.919 211 K HN -0.145 nan 8.250 nan 0.000 0.474 212 K N 4.546 124.767 120.400 -0.299 0.000 2.349 212 K HA 0.077 4.392 4.320 -0.008 0.000 0.289 212 K C -0.650 175.782 176.600 -0.280 0.000 1.064 212 K CA 0.093 56.273 56.287 -0.178 0.000 0.947 212 K CB 0.195 32.644 32.500 -0.085 0.000 1.007 212 K HN 0.391 nan 8.250 nan 0.000 0.478 213 Y N 0.981 121.315 120.300 0.057 0.000 2.432 213 Y HA 0.269 4.813 4.550 -0.010 0.000 0.322 213 Y C 0.793 176.546 175.900 -0.245 0.000 1.246 213 Y CA -0.504 57.526 58.100 -0.118 0.000 1.268 213 Y CB 1.159 39.497 38.460 -0.204 0.000 1.276 213 Y HN 0.226 nan 8.280 nan 0.000 0.499 214 K N 1.914 122.134 120.400 -0.300 0.000 2.213 214 K HA 0.519 4.834 4.320 -0.008 0.000 0.270 214 K C -1.694 174.524 176.600 -0.638 0.000 1.002 214 K CA -0.349 55.764 56.287 -0.290 0.000 0.868 214 K CB 0.875 33.300 32.500 -0.126 0.000 1.093 214 K HN 0.363 nan 8.250 nan 0.000 0.454 215 F N 2.636 122.642 119.950 0.092 0.000 2.588 215 F HA 0.368 4.888 4.527 -0.011 0.000 0.314 215 F C -2.141 173.653 175.800 -0.010 0.000 1.069 215 F CA -2.702 55.331 58.000 0.055 0.000 0.931 215 F CB 1.595 40.645 39.000 0.083 0.000 1.260 215 F HN 0.362 nan 8.300 nan 0.000 0.465 216 P HA 0.132 nan 4.420 nan 0.000 0.276 216 P C -0.618 176.672 177.300 -0.016 0.000 1.253 216 P CA -0.179 62.945 63.100 0.039 0.000 0.766 216 P CB 1.211 32.927 31.700 0.027 0.000 0.845 217 S N 4.142 119.826 115.700 -0.026 0.000 2.632 217 S HA 0.256 4.721 4.470 -0.008 0.000 0.267 217 S C 1.496 176.053 174.600 -0.072 0.000 1.276 217 S CA -0.740 57.418 58.200 -0.070 0.000 0.998 217 S CB 0.916 64.090 63.200 -0.043 0.000 0.953 217 S HN 0.263 nan 8.310 nan 0.000 0.547 218 R N 1.176 121.621 120.500 -0.091 0.000 2.139 218 R HA -0.090 4.245 4.340 -0.008 0.000 0.243 218 R C 2.117 178.388 176.300 -0.048 0.000 1.145 218 R CA 1.728 57.783 56.100 -0.074 0.000 0.976 218 R CB -1.368 28.887 30.300 -0.075 0.000 0.866 218 R HN 0.916 nan 8.270 nan 0.000 0.449 219 S N 0.399 116.075 115.700 -0.040 0.000 2.710 219 S HA -0.010 4.455 4.470 -0.008 0.000 0.224 219 S C 0.661 175.249 174.600 -0.020 0.000 0.948 219 S CA 0.464 58.648 58.200 -0.027 0.000 0.949 219 S CB -0.198 62.989 63.200 -0.022 0.000 0.778 219 S HN 0.317 nan 8.310 nan 0.000 0.498 220 S N -1.886 113.802 115.700 -0.021 0.000 3.521 220 S HA -0.139 4.326 4.470 -0.008 0.000 0.328 220 S C 0.730 175.326 174.600 -0.007 0.000 1.165 220 S CA 0.522 58.715 58.200 -0.013 0.000 0.941 220 S CB -2.441 60.753 63.200 -0.010 0.000 0.951 220 S HN 1.237 nan 8.310 nan 0.000 0.539 221 G N 0.378 109.173 108.800 -0.008 0.000 2.574 221 G HA2 0.722 4.676 3.960 -0.008 0.000 0.248 221 G HA3 0.722 4.676 3.960 -0.008 0.000 0.248 221 G C -0.157 174.747 174.900 0.007 0.000 1.422 221 G CA -0.925 44.174 45.100 -0.001 0.000 1.051 221 G HN 0.602 nan 8.290 nan 0.000 0.560 222 I N 0.347 120.926 120.570 0.015 0.000 2.362 222 I HA 0.281 4.446 4.170 -0.008 0.000 0.289 222 I C -0.923 175.227 176.117 0.054 0.000 0.994 222 I CA -0.551 60.768 61.300 0.032 0.000 1.158 222 I CB 1.885 39.900 38.000 0.024 0.000 1.315 222 I HN 0.165 nan 8.210 nan 0.000 0.451 223 L N 8.301 129.581 121.223 0.095 0.000 2.272 223 L HA 0.528 4.863 4.340 -0.008 0.000 0.289 223 L C -0.970 176.069 176.870 0.282 0.000 1.032 223 L CA 0.005 54.927 54.840 0.137 0.000 0.810 223 L CB 0.824 42.919 42.059 0.060 0.000 1.205 223 L HN 0.443 nan 8.230 nan 0.000 0.422 224 L N 5.980 127.351 121.223 0.247 0.000 2.325 224 L HA 0.489 4.824 4.340 -0.008 0.000 0.279 224 L C -1.139 175.985 176.870 0.423 0.000 1.054 224 L CA -0.547 54.463 54.840 0.283 0.000 0.804 224 L CB 1.294 43.431 42.059 0.130 0.000 1.200 224 L HN 0.629 nan 8.230 nan 0.000 0.436 225 Y N 2.331 122.827 120.300 0.327 0.000 2.558 225 Y HA 0.319 4.864 4.550 -0.008 0.000 0.333 225 Y C -0.886 175.121 175.900 0.178 0.000 1.125 225 Y CA -1.136 57.106 58.100 0.237 0.000 1.039 225 Y CB 1.762 40.363 38.460 0.234 0.000 1.331 225 Y HN 0.746 nan 8.280 nan 0.000 0.456 226 N N 1.299 119.892 118.700 -0.179 0.000 2.469 226 N HA 0.311 5.046 4.740 -0.008 0.000 0.286 226 N C -0.279 175.050 175.510 -0.302 0.000 1.275 226 N CA -0.821 52.142 53.050 -0.145 0.000 0.790 226 N CB 0.433 38.829 38.487 -0.153 0.000 1.446 226 N HN 0.401 nan 8.380 nan 0.000 0.501 227 F N -0.144 119.668 119.950 -0.230 0.000 2.161 227 F HA -0.072 4.451 4.527 -0.006 0.000 0.300 227 F C 2.358 177.691 175.800 -0.779 0.000 1.089 227 F CA 1.320 59.058 58.000 -0.436 0.000 1.282 227 F CB -0.145 38.578 39.000 -0.462 0.000 1.010 227 F HN 0.630 nan 8.300 nan 0.000 0.485 228 E N 0.729 120.426 120.200 -0.838 0.000 2.085 228 E HA -0.249 4.095 4.350 -0.008 0.000 0.194 228 E C 1.988 178.420 176.600 -0.280 0.000 0.994 228 E CA 1.449 57.475 56.400 -0.624 0.000 0.801 228 E CB -0.242 29.259 29.700 -0.331 0.000 0.743 228 E HN 0.525 nan 8.360 nan 0.000 0.453 229 Q N 0.026 119.606 119.800 -0.367 0.000 2.226 229 Q HA -0.097 4.238 4.340 -0.008 0.000 0.204 229 Q C 2.459 178.373 176.000 -0.144 0.000 0.975 229 Q CA 0.814 56.396 55.803 -0.368 0.000 0.866 229 Q CB -0.114 28.097 28.738 -0.878 0.000 0.915 229 Q HN 0.329 nan 8.270 nan 0.000 0.440 230 L N 0.573 121.764 121.223 -0.052 0.000 2.129 230 L HA -0.231 4.104 4.340 -0.008 0.000 0.212 230 L C 0.471 177.380 176.870 0.066 0.000 1.087 230 L CA 0.821 55.706 54.840 0.075 0.000 0.757 230 L CB -0.369 41.751 42.059 0.102 0.000 0.896 230 L HN 0.160 nan 8.230 nan 0.000 0.434 231 K N -0.276 120.157 120.400 0.054 0.000 3.071 231 K HA -0.176 4.139 4.320 -0.008 0.000 0.265 231 K C -0.314 176.341 176.600 0.092 0.000 1.060 231 K CA 1.234 57.564 56.287 0.073 0.000 0.767 231 K CB -1.967 30.564 32.500 0.050 0.000 1.241 231 K HN 0.396 nan 8.250 nan 0.000 0.486 232 M N 0.233 119.910 119.600 0.128 0.000 2.528 232 M HA 0.221 4.696 4.480 -0.008 0.000 0.321 232 M C 0.305 176.696 176.300 0.151 0.000 1.153 232 M CA -0.614 54.760 55.300 0.123 0.000 0.951 232 M CB 1.635 34.309 32.600 0.123 0.000 1.705 232 M HN 0.039 nan 8.290 nan 0.000 0.451 233 N N 1.049 119.809 118.700 0.100 0.000 2.479 233 N HA 0.018 4.753 4.740 -0.008 0.000 0.257 233 N C 0.675 176.230 175.510 0.075 0.000 1.232 233 N CA -0.520 52.574 53.050 0.074 0.000 0.920 233 N CB 0.816 39.327 38.487 0.040 0.000 1.105 233 N HN 0.524 nan 8.380 nan 0.000 0.444 234 L N 2.364 123.606 121.223 0.031 0.000 2.012 234 L HA -0.223 4.112 4.340 -0.008 0.000 0.210 234 L C 1.700 178.574 176.870 0.005 0.000 1.073 234 L CA 1.902 56.745 54.840 0.005 0.000 0.748 234 L CB -0.689 41.313 42.059 -0.095 0.000 0.891 234 L HN 0.743 nan 8.230 nan 0.000 0.431 235 D N -1.824 118.576 120.400 0.000 0.000 2.144 235 D HA -0.231 4.404 4.640 -0.008 0.000 0.199 235 D C 1.612 177.926 176.300 0.023 0.000 0.984 235 D CA 1.464 55.467 54.000 0.005 0.000 0.834 235 D CB -0.803 39.998 40.800 0.002 0.000 0.955 235 D HN 0.351 nan 8.370 nan 0.000 0.465 236 D N 0.271 120.693 120.400 0.036 0.000 2.144 236 D HA -0.071 4.564 4.640 -0.008 0.000 0.199 236 D C 2.295 178.635 176.300 0.067 0.000 0.984 236 D CA 0.640 54.669 54.000 0.050 0.000 0.834 236 D CB -0.145 40.688 40.800 0.054 0.000 0.955 236 D HN 0.366 nan 8.370 nan 0.000 0.465 237 I N 0.183 120.801 120.570 0.080 0.000 2.233 237 I HA -0.195 3.970 4.170 -0.008 0.000 0.243 237 I C 2.434 178.592 176.117 0.069 0.000 1.093 237 I CA 0.447 61.812 61.300 0.108 0.000 1.380 237 I CB -0.208 37.880 38.000 0.146 0.000 1.067 237 I HN -0.130 nan 8.210 nan 0.000 0.413 238 V N 1.281 121.210 119.914 0.024 0.000 2.287 238 V HA -0.353 3.762 4.120 -0.008 0.000 0.248 238 V C 2.577 178.681 176.094 0.017 0.000 1.053 238 V CA 2.111 64.412 62.300 0.003 0.000 1.027 238 V CB -0.745 31.070 31.823 -0.014 0.000 0.646 238 V HN 0.426 nan 8.190 nan 0.000 0.447 239 K N -0.131 120.285 120.400 0.027 0.000 2.032 239 K HA -0.289 4.026 4.320 -0.008 0.000 0.209 239 K C 2.193 178.821 176.600 0.047 0.000 1.048 239 K CA 2.154 58.459 56.287 0.030 0.000 0.927 239 K CB -0.127 32.393 32.500 0.032 0.000 0.712 239 K HN 0.426 nan 8.250 nan 0.000 0.441 240 E N 0.189 120.435 120.200 0.076 0.000 2.110 240 E HA -0.118 4.227 4.350 -0.008 0.000 0.193 240 E C 1.623 178.288 176.600 0.109 0.000 0.988 240 E CA 1.404 57.880 56.400 0.128 0.000 0.804 240 E CB -0.173 29.621 29.700 0.156 0.000 0.745 240 E HN 0.420 nan 8.360 nan 0.000 0.458 241 A N 0.570 123.431 122.820 0.068 0.000 1.972 241 A HA -0.199 4.115 4.320 -0.008 0.000 0.219 241 A C 1.935 179.471 177.584 -0.079 0.000 1.169 241 A CA 1.618 53.661 52.037 0.010 0.000 0.635 241 A CB -0.398 18.616 19.000 0.023 0.000 0.810 241 A HN 0.169 nan 8.150 nan 0.000 0.446 242 K N 0.113 120.484 120.400 -0.049 0.000 2.281 242 K HA -0.091 4.224 4.320 -0.008 0.000 0.203 242 K C 1.005 177.540 176.600 -0.107 0.000 1.046 242 K CA 1.157 57.404 56.287 -0.066 0.000 0.938 242 K CB -0.111 32.371 32.500 -0.029 0.000 0.737 242 K HN 0.421 nan 8.250 nan 0.000 0.458 243 N N 0.402 119.026 118.700 -0.126 0.000 2.463 243 N HA -0.029 4.706 4.740 -0.008 0.000 0.181 243 N C -0.248 174.960 175.510 -0.504 0.000 1.078 243 N CA 0.326 53.273 53.050 -0.171 0.000 0.902 243 N CB 0.297 38.803 38.487 0.032 0.000 0.970 243 N HN -0.094 nan 8.380 nan 0.000 0.451 244 V N 3.710 123.242 119.914 -0.637 0.000 2.479 244 V HA 0.100 4.215 4.120 -0.008 0.000 0.281 244 V C -2.032 173.799 176.094 -0.438 0.000 1.031 244 V CA -1.291 60.530 62.300 -0.799 0.000 1.038 244 V CB 0.382 31.835 31.823 -0.615 0.000 0.981 244 V HN -0.036 nan 8.190 nan 0.000 0.478 245 P HA 0.164 nan 4.420 nan 0.000 0.260 245 P C 1.037 178.247 177.300 -0.149 0.000 1.185 245 P CA 1.505 64.475 63.100 -0.216 0.000 0.763 245 P CB 0.430 32.028 31.700 -0.170 0.000 0.776 246 G N 1.877 110.614 108.800 -0.104 0.000 2.195 246 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.246 246 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.246 246 G C 0.995 175.858 174.900 -0.061 0.000 0.984 246 G CA 0.172 45.233 45.100 -0.063 0.000 0.633 246 G HN 0.397 nan 8.290 nan 0.000 0.525 247 V N 1.012 120.868 119.914 -0.097 0.000 2.307 247 V HA -0.137 3.978 4.120 -0.008 0.000 0.245 247 V C 2.957 179.020 176.094 -0.052 0.000 1.045 247 V CA 3.080 65.330 62.300 -0.083 0.000 1.024 247 V CB -0.899 30.850 31.823 -0.123 0.000 0.651 247 V HN 0.513 nan 8.190 nan 0.000 0.449 248 T N -0.109 114.411 114.554 -0.057 0.000 2.665 248 T HA -0.296 4.049 4.350 -0.008 0.000 0.268 248 T C 2.006 176.694 174.700 -0.020 0.000 1.035 248 T CA 2.143 64.221 62.100 -0.035 0.000 1.151 248 T CB -0.304 68.541 68.868 -0.037 0.000 0.862 248 T HN 0.442 nan 8.240 nan 0.000 0.438 249 R N 0.661 121.149 120.500 -0.020 0.000 2.073 249 R HA -0.029 4.306 4.340 -0.008 0.000 0.234 249 R C 2.429 178.731 176.300 0.003 0.000 1.134 249 R CA 1.315 57.410 56.100 -0.008 0.000 0.952 249 R CB -0.511 29.784 30.300 -0.009 0.000 0.850 249 R HN 0.357 nan 8.270 nan 0.000 0.433 250 L N 0.440 121.668 121.223 0.009 0.000 2.042 250 L HA -0.168 4.167 4.340 -0.008 0.000 0.210 250 L C 2.794 179.680 176.870 0.027 0.000 1.076 250 L CA 1.442 56.300 54.840 0.029 0.000 0.749 250 L CB -0.625 41.463 42.059 0.048 0.000 0.893 250 L HN 0.390 nan 8.230 nan 0.000 0.432 251 A N -0.019 122.810 122.820 0.015 0.000 1.902 251 A HA -0.250 4.065 4.320 -0.008 0.000 0.217 251 A C 2.431 180.024 177.584 0.016 0.000 1.181 251 A CA 1.749 53.797 52.037 0.018 0.000 0.623 251 A CB -0.618 18.386 19.000 0.006 0.000 0.818 251 A HN 0.350 nan 8.150 nan 0.000 0.443 252 R N -0.346 120.158 120.500 0.007 0.000 2.117 252 R HA -0.183 4.152 4.340 -0.008 0.000 0.243 252 R C 0.598 176.903 176.300 0.008 0.000 1.143 252 R CA 1.886 57.989 56.100 0.005 0.000 0.968 252 R CB -0.280 30.020 30.300 0.000 0.000 0.863 252 R HN 0.399 nan 8.270 nan 0.000 0.444 253 D N -1.009 119.398 120.400 0.013 0.000 2.349 253 D HA 0.082 4.717 4.640 -0.008 0.000 0.224 253 D C 0.805 177.117 176.300 0.020 0.000 1.029 253 D CA 1.007 55.016 54.000 0.014 0.000 0.879 253 D CB 0.405 41.214 40.800 0.016 0.000 0.906 253 D HN 0.522 nan 8.370 nan 0.000 0.528 254 G N 0.727 109.542 108.800 0.026 0.000 2.198 254 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.260 254 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.260 254 G C 0.347 175.277 174.900 0.051 0.000 1.025 254 G CA 0.473 45.595 45.100 0.036 0.000 0.769 254 G HN 0.308 nan 8.290 nan 0.000 0.507 255 S N -0.483 115.250 115.700 0.055 0.000 2.610 255 S HA 0.462 4.927 4.470 -0.008 0.000 0.273 255 S C 0.637 175.300 174.600 0.104 0.000 1.274 255 S CA -0.578 57.665 58.200 0.070 0.000 1.023 255 S CB 1.560 64.800 63.200 0.067 0.000 0.962 255 S HN 0.518 nan 8.310 nan 0.000 0.523 256 K N 1.822 122.300 120.400 0.129 0.000 2.484 256 K HA 0.092 4.407 4.320 -0.008 0.000 0.280 256 K C -0.719 176.033 176.600 0.253 0.000 1.013 256 K CA 0.090 56.488 56.287 0.184 0.000 1.029 256 K CB 0.051 32.672 32.500 0.203 0.000 0.902 256 K HN 0.468 nan 8.250 nan 0.000 0.481 257 L N 6.519 127.822 121.223 0.133 0.000 2.375 257 L HA 0.309 4.644 4.340 -0.008 0.000 0.271 257 L C -1.796 174.896 176.870 -0.297 0.000 1.107 257 L CA -2.246 52.587 54.840 -0.012 0.000 0.806 257 L CB 1.111 43.149 42.059 -0.035 0.000 1.146 257 L HN 0.595 nan 8.230 nan 0.000 0.447 258 P HA 0.112 nan 4.420 nan 0.000 0.260 258 P C 0.600 177.627 177.300 -0.455 0.000 1.651 258 P CA -0.063 62.425 63.100 -1.019 0.000 1.139 258 P CB 0.405 31.540 31.700 -0.942 0.000 1.756 259 L N 1.763 122.777 121.223 -0.348 0.000 2.141 259 L HA -0.100 4.235 4.340 -0.008 0.000 0.209 259 L C 2.754 179.294 176.870 -0.550 0.000 1.094 259 L CA 0.978 55.660 54.840 -0.265 0.000 0.763 259 L CB -0.536 41.482 42.059 -0.068 0.000 0.908 259 L HN 0.278 nan 8.230 nan 0.000 0.437 260 R N 0.126 120.142 120.500 -0.807 0.000 2.081 260 R HA -0.209 4.126 4.340 -0.008 0.000 0.235 260 R C 2.473 178.672 176.300 -0.170 0.000 1.131 260 R CA 2.084 57.771 56.100 -0.689 0.000 0.960 260 R CB -0.946 29.033 30.300 -0.534 0.000 0.856 260 R HN 0.452 nan 8.270 nan 0.000 0.436 261 C N 0.252 119.453 119.300 -0.165 0.000 2.432 261 C HA -0.044 4.411 4.460 -0.008 0.000 0.277 261 C C 2.775 177.783 174.990 0.030 0.000 1.249 261 C CA 0.963 59.966 59.018 -0.026 0.000 1.725 261 C CB -0.921 26.760 27.740 -0.098 0.000 2.028 261 C HN 0.362 nan 8.230 nan 0.000 0.477 262 V N 1.257 121.154 119.914 -0.028 0.000 2.287 262 V HA -0.188 3.927 4.120 -0.008 0.000 0.248 262 V C 2.439 178.593 176.094 0.100 0.000 1.053 262 V CA 2.218 64.556 62.300 0.064 0.000 1.027 262 V CB -0.930 30.964 31.823 0.118 0.000 0.646 262 V HN 0.652 nan 8.190 nan 0.000 0.447 263 L N 1.357 122.533 121.223 -0.078 0.000 2.056 263 L HA 0.016 4.351 4.340 -0.008 0.000 0.207 263 L C 2.342 178.969 176.870 -0.406 0.000 1.078 263 L CA 2.402 57.001 54.840 -0.401 0.000 0.749 263 L CB -1.373 40.230 42.059 -0.760 0.000 0.901 263 L HN 0.259 nan 8.230 nan 0.000 0.433 264 G N -0.948 107.751 108.800 -0.168 0.000 2.440 264 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.218 264 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.218 264 G C 1.475 176.212 174.900 -0.272 0.000 1.154 264 G CA 0.728 45.637 45.100 -0.318 0.000 0.767 264 G HN 0.600 nan 8.290 nan 0.000 0.552 265 W N 1.116 122.297 121.300 -0.199 0.000 2.378 265 W HA -0.122 4.534 4.660 -0.007 0.000 0.313 265 W C 2.262 178.669 176.519 -0.186 0.000 1.197 265 W CA 1.677 58.939 57.345 -0.138 0.000 1.304 265 W CB -0.525 28.895 29.460 -0.067 0.000 1.148 265 W HN 0.121 nan 8.180 nan 0.000 0.494 266 V N 1.818 121.793 119.914 0.103 0.000 2.332 266 V HA -0.295 3.820 4.120 -0.008 0.000 0.248 266 V C 2.691 178.643 176.094 -0.237 0.000 1.055 266 V CA 2.332 64.644 62.300 0.021 0.000 1.038 266 V CB -1.704 30.194 31.823 0.126 0.000 0.651 266 V HN 0.260 nan 8.190 nan 0.000 0.450 267 A N -0.067 122.426 122.820 -0.545 0.000 1.873 267 A HA -0.181 4.134 4.320 -0.008 0.000 0.215 267 A C 2.164 179.376 177.584 -0.621 0.000 1.186 267 A CA 1.955 53.474 52.037 -0.863 0.000 0.616 267 A CB -0.648 17.090 19.000 -2.104 0.000 0.823 267 A HN 0.436 nan 8.150 nan 0.000 0.442 268 L N -0.172 120.709 121.223 -0.569 0.000 2.081 268 L HA -0.145 4.190 4.340 -0.008 0.000 0.212 268 L C 2.492 179.211 176.870 -0.251 0.000 1.080 268 L CA 2.331 57.048 54.840 -0.204 0.000 0.754 268 L CB -0.610 41.314 42.059 -0.225 0.000 0.893 268 L HN 0.348 nan 8.230 nan 0.000 0.433 269 A N -1.718 120.904 122.820 -0.330 0.000 2.123 269 A HA 0.017 4.332 4.320 -0.008 0.000 0.214 269 A C 1.853 179.353 177.584 -0.140 0.000 1.152 269 A CA 1.164 53.046 52.037 -0.259 0.000 0.728 269 A CB -0.282 18.547 19.000 -0.285 0.000 0.814 269 A HN 0.637 nan 8.150 nan 0.000 0.464 270 N N -1.607 117.015 118.700 -0.130 0.000 2.325 270 N HA 0.043 4.778 4.740 -0.008 0.000 0.220 270 N C -0.041 175.442 175.510 -0.046 0.000 1.176 270 N CA 0.321 53.330 53.050 -0.067 0.000 0.861 270 N CB 0.622 39.086 38.487 -0.038 0.000 1.230 270 N HN 0.241 nan 8.380 nan 0.000 0.479 271 S N 1.069 116.730 115.700 -0.065 0.000 2.448 271 S HA 0.438 4.903 4.470 -0.008 0.000 0.320 271 S C 1.032 175.646 174.600 0.023 0.000 1.071 271 S CA -0.275 57.923 58.200 -0.002 0.000 1.113 271 S CB 1.258 64.467 63.200 0.015 0.000 0.972 271 S HN 0.314 nan 8.310 nan 0.000 0.465 272 K N 5.075 125.487 120.400 0.019 0.000 2.057 272 K HA -0.073 4.242 4.320 -0.008 0.000 0.207 272 K C 1.836 178.445 176.600 0.015 0.000 1.049 272 K CA 1.982 58.274 56.287 0.008 0.000 0.931 272 K CB -0.836 31.666 32.500 0.004 0.000 0.714 272 K HN 0.804 nan 8.250 nan 0.000 0.440 273 K N -1.167 119.260 120.400 0.045 0.000 2.002 273 K HA -0.039 4.276 4.320 -0.008 0.000 0.209 273 K C 2.056 178.670 176.600 0.023 0.000 1.048 273 K CA 1.513 57.830 56.287 0.051 0.000 0.930 273 K CB -0.389 32.173 32.500 0.105 0.000 0.714 273 K HN 0.383 nan 8.250 nan 0.000 0.438 274 F N 2.463 122.316 119.950 -0.162 0.000 2.065 274 F HA -0.322 4.204 4.527 -0.002 0.000 0.298 274 F C 2.751 178.389 175.800 -0.270 0.000 1.112 274 F CA 1.877 59.659 58.000 -0.363 0.000 1.212 274 F CB -0.317 38.291 39.000 -0.652 0.000 0.975 274 F HN 0.111 nan 8.300 nan 0.000 0.476 275 Q N 0.021 119.818 119.800 -0.006 0.000 2.096 275 Q HA -0.296 4.039 4.340 -0.008 0.000 0.208 275 Q C 2.235 178.140 176.000 -0.157 0.000 0.993 275 Q CA 2.286 58.039 55.803 -0.083 0.000 0.862 275 Q CB -0.507 28.211 28.738 -0.033 0.000 0.915 275 Q HN 0.565 nan 8.270 nan 0.000 0.416 276 L N -0.006 121.144 121.223 -0.121 0.000 2.141 276 L HA -0.076 4.259 4.340 -0.008 0.000 0.209 276 L C 1.783 178.562 176.870 -0.151 0.000 1.094 276 L CA 1.438 56.213 54.840 -0.109 0.000 0.763 276 L CB -0.035 41.986 42.059 -0.064 0.000 0.908 276 L HN 0.265 nan 8.230 nan 0.000 0.437 277 L N -1.587 119.501 121.223 -0.224 0.000 2.477 277 L HA 0.162 4.497 4.340 -0.008 0.000 0.220 277 L C 0.764 177.445 176.870 -0.316 0.000 1.106 277 L CA -0.300 54.401 54.840 -0.231 0.000 0.851 277 L CB 0.211 42.150 42.059 -0.200 0.000 0.994 277 L HN -0.011 nan 8.230 nan 0.000 0.462 278 V N 0.548 120.174 119.914 -0.480 0.000 2.644 278 V HA 0.170 4.285 4.120 -0.008 0.000 0.295 278 V C 0.160 176.100 176.094 -0.257 0.000 1.053 278 V CA -0.553 61.457 62.300 -0.483 0.000 0.987 278 V CB 1.764 33.051 31.823 -0.894 0.000 1.006 278 V HN 0.035 nan 8.190 nan 0.000 0.472 279 E N 3.200 123.299 120.200 -0.169 0.000 2.052 279 E HA 0.149 4.494 4.350 -0.008 0.000 0.283 279 E C 0.983 177.539 176.600 -0.074 0.000 1.071 279 E CA 0.419 56.761 56.400 -0.097 0.000 0.851 279 E CB 1.347 31.012 29.700 -0.058 0.000 1.066 279 E HN 0.891 nan 8.360 nan 0.000 0.396 280 S N 3.879 119.536 115.700 -0.071 0.000 2.414 280 S HA -0.085 4.379 4.470 -0.008 0.000 0.227 280 S C 1.312 175.904 174.600 -0.014 0.000 1.022 280 S CA 0.365 58.537 58.200 -0.047 0.000 0.958 280 S CB 0.091 63.256 63.200 -0.060 0.000 0.797 280 S HN 0.337 nan 8.310 nan 0.000 0.493 281 N N 2.228 120.919 118.700 -0.015 0.000 2.084 281 N HA 0.009 4.744 4.740 -0.008 0.000 0.190 281 N C 1.624 177.143 175.510 0.015 0.000 1.030 281 N CA 1.396 54.446 53.050 0.001 0.000 0.849 281 N CB -0.330 38.156 38.487 -0.003 0.000 1.012 281 N HN 0.559 nan 8.380 nan 0.000 0.423 282 K N 0.200 120.607 120.400 0.011 0.000 2.097 282 K HA -0.056 4.259 4.320 -0.008 0.000 0.205 282 K C 1.890 178.519 176.600 0.050 0.000 1.050 282 K CA 0.444 56.745 56.287 0.024 0.000 0.938 282 K CB -0.195 32.313 32.500 0.014 0.000 0.718 282 K HN 0.054 nan 8.250 nan 0.000 0.442 283 L N 0.976 122.234 121.223 0.059 0.000 2.046 283 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 283 L C 2.377 179.318 176.870 0.119 0.000 1.077 283 L CA 1.776 56.687 54.840 0.118 0.000 0.747 283 L CB -0.739 41.393 42.059 0.122 0.000 0.896 283 L HN 0.065 nan 8.230 nan 0.000 0.432 284 S N -0.472 115.281 115.700 0.087 0.000 2.359 284 S HA -0.261 4.204 4.470 -0.008 0.000 0.224 284 S C 2.312 176.964 174.600 0.087 0.000 1.035 284 S CA 2.079 60.337 58.200 0.095 0.000 1.018 284 S CB -0.379 62.861 63.200 0.067 0.000 0.876 284 S HN 0.598 nan 8.310 nan 0.000 0.448 285 K N 0.865 121.304 120.400 0.065 0.000 2.097 285 K HA 0.149 4.464 4.320 -0.008 0.000 0.205 285 K C 2.014 178.649 176.600 0.057 0.000 1.050 285 K CA 1.463 57.783 56.287 0.054 0.000 0.938 285 K CB -1.117 31.407 32.500 0.039 0.000 0.718 285 K HN 0.640 nan 8.250 nan 0.000 0.442 286 I N 0.449 121.058 120.570 0.065 0.000 2.226 286 I HA -0.272 3.893 4.170 -0.008 0.000 0.245 286 I C 2.841 178.997 176.117 0.065 0.000 1.100 286 I CA 1.503 62.838 61.300 0.059 0.000 1.374 286 I CB -0.145 37.892 38.000 0.061 0.000 1.057 286 I HN 0.339 nan 8.210 nan 0.000 0.413 287 M N -0.118 119.539 119.600 0.095 0.000 2.086 287 M HA -0.288 4.187 4.480 -0.008 0.000 0.261 287 M C 2.882 179.221 176.300 0.065 0.000 1.067 287 M CA 2.506 57.864 55.300 0.096 0.000 1.116 287 M CB -0.924 31.776 32.600 0.167 0.000 1.348 287 M HN 0.416 nan 8.290 nan 0.000 0.407 288 Q N 0.736 120.579 119.800 0.071 0.000 2.061 288 Q HA -0.240 4.095 4.340 -0.008 0.000 0.204 288 Q C 1.554 177.583 176.000 0.048 0.000 0.984 288 Q CA 2.290 58.125 55.803 0.054 0.000 0.846 288 Q CB -1.317 27.454 28.738 0.055 0.000 0.902 288 Q HN 0.547 nan 8.270 nan 0.000 0.421 289 D N 0.783 121.213 120.400 0.050 0.000 2.092 289 D HA -0.130 4.505 4.640 -0.008 0.000 0.193 289 D C 1.643 177.986 176.300 0.072 0.000 0.994 289 D CA 1.500 55.532 54.000 0.052 0.000 0.828 289 D CB -0.487 40.340 40.800 0.046 0.000 0.963 289 D HN 0.566 nan 8.370 nan 0.000 0.450 290 D N 0.120 120.559 120.400 0.065 0.000 2.133 290 D HA -0.149 4.486 4.640 -0.008 0.000 0.192 290 D C 2.301 178.670 176.300 0.115 0.000 1.001 290 D CA 0.616 54.664 54.000 0.081 0.000 0.844 290 D CB -0.426 40.358 40.800 -0.026 0.000 0.944 290 D HN 0.219 nan 8.370 nan 0.000 0.447 291 L N 0.467 121.722 121.223 0.052 0.000 2.027 291 L HA -0.162 4.173 4.340 -0.008 0.000 0.206 291 L C 2.104 179.024 176.870 0.083 0.000 1.074 291 L CA 0.860 55.730 54.840 0.049 0.000 0.745 291 L CB -0.432 41.628 42.059 0.002 0.000 0.898 291 L HN 0.010 nan 8.230 nan 0.000 0.433 292 N N 0.492 119.232 118.700 0.068 0.000 2.061 292 N HA -0.230 4.505 4.740 -0.008 0.000 0.193 292 N C 2.145 177.695 175.510 0.068 0.000 1.030 292 N CA 2.061 55.146 53.050 0.057 0.000 0.856 292 N CB -0.598 37.915 38.487 0.043 0.000 1.023 292 N HN 0.330 nan 8.380 nan 0.000 0.424 293 R N 0.475 121.034 120.500 0.098 0.000 2.080 293 R HA -0.107 4.228 4.340 -0.008 0.000 0.236 293 R C 2.201 178.530 176.300 0.048 0.000 1.137 293 R CA 1.827 57.971 56.100 0.075 0.000 0.943 293 R CB -1.898 28.471 30.300 0.115 0.000 0.846 293 R HN 0.365 nan 8.270 nan 0.000 0.431 294 Y N 1.722 122.020 120.300 -0.003 0.000 2.439 294 Y HA 0.010 4.555 4.550 -0.008 0.000 0.292 294 Y C 1.926 177.822 175.900 -0.006 0.000 1.130 294 Y CA 1.308 59.406 58.100 -0.004 0.000 1.254 294 Y CB -0.061 38.395 38.460 -0.008 0.000 1.000 294 Y HN 0.559 nan 8.280 nan 0.000 0.554 295 T N 0.000 114.622 114.554 0.114 0.000 3.816 295 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 295 T CA 0.000 62.135 62.100 0.059 0.000 1.349 295 T CB 0.000 68.895 68.868 0.045 0.000 0.612 295 T HN 0.000 nan 8.240 nan 0.000 0.658