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 3gjs_1_B DATA FIRST_RESID 184 DATA SEQUENCE CHKIPVEADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYHH 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 184 C HA 0.000 nan 4.460 nan 0.000 0.325 184 C C 0.000 174.930 174.990 -0.100 0.000 1.270 184 C CA 0.000 58.962 59.018 -0.094 0.000 1.963 184 C CB 0.000 27.725 27.740 -0.025 0.000 2.134 185 H N 2.354 121.427 119.070 0.006 0.000 3.412 185 H HA 0.351 4.910 4.556 0.003 0.000 0.240 185 H C 0.007 175.340 175.328 0.008 0.000 1.213 185 H CA 1.071 57.123 56.048 0.007 0.000 1.497 185 H CB -0.284 29.481 29.762 0.005 0.000 1.619 185 H HN 0.354 nan 8.280 nan 0.000 0.508 186 K N 2.797 123.252 120.400 0.091 0.000 2.395 186 K HA 0.585 4.907 4.320 0.003 0.000 0.247 186 K C 0.045 176.680 176.600 0.059 0.000 0.973 186 K CA -0.864 55.462 56.287 0.065 0.000 0.828 186 K CB 2.567 35.090 32.500 0.038 0.000 1.272 186 K HN 0.417 nan 8.250 nan 0.000 0.439 187 I N -1.819 118.782 120.570 0.053 0.000 2.785 187 I HA 0.575 4.747 4.170 0.003 0.000 0.302 187 I C -2.557 173.592 176.117 0.053 0.000 1.069 187 I CA -2.696 58.635 61.300 0.051 0.000 1.045 187 I CB 1.491 39.519 38.000 0.048 0.000 1.236 187 I HN 0.323 nan 8.210 nan 0.000 0.429 188 P HA 0.065 nan 4.420 nan 0.000 0.267 188 P C 0.946 178.297 177.300 0.085 0.000 1.200 188 P CA -0.544 62.594 63.100 0.062 0.000 0.772 188 P CB 0.908 32.646 31.700 0.063 0.000 0.855 189 V N -0.701 119.262 119.914 0.083 0.000 2.970 189 V HA -0.065 4.057 4.120 0.003 0.000 0.260 189 V C 1.183 177.385 176.094 0.179 0.000 1.100 189 V CA 1.344 63.712 62.300 0.115 0.000 1.122 189 V CB -0.795 31.078 31.823 0.084 0.000 0.721 189 V HN 0.386 nan 8.190 nan 0.000 0.483 190 E N 1.208 121.487 120.200 0.132 0.000 2.479 190 E HA 0.384 4.736 4.350 0.003 0.000 0.193 190 E C 1.156 177.925 176.600 0.281 0.000 1.049 190 E CA 0.638 57.112 56.400 0.124 0.000 0.870 190 E CB 0.533 30.248 29.700 0.026 0.000 0.944 190 E HN 0.767 nan 8.360 nan 0.000 0.492 191 A N 1.492 124.454 122.820 0.238 0.000 2.366 191 A HA 0.156 4.478 4.320 0.003 0.000 0.249 191 A C 0.254 177.968 177.584 0.217 0.000 1.084 191 A CA -0.069 52.087 52.037 0.200 0.000 0.794 191 A CB 0.240 19.306 19.000 0.110 0.000 1.034 191 A HN 0.213 nan 8.150 nan 0.000 0.491 192 D N -1.593 118.878 120.400 0.118 0.000 2.907 192 D HA -0.149 4.493 4.640 0.003 0.000 0.226 192 D C -0.819 175.401 176.300 -0.132 0.000 1.141 192 D CA 1.360 55.350 54.000 -0.016 0.000 0.779 192 D CB -1.671 39.076 40.800 -0.088 0.000 1.095 192 D HN 0.397 nan 8.370 nan 0.000 0.430 193 F N 0.149 120.059 119.950 -0.066 0.000 2.492 193 F HA 0.585 5.113 4.527 0.002 0.000 0.327 193 F C 0.417 176.067 175.800 -0.250 0.000 1.079 193 F CA -0.925 56.941 58.000 -0.222 0.000 0.967 193 F CB 1.900 40.745 39.000 -0.260 0.000 1.169 193 F HN -0.141 nan 8.300 nan 0.000 0.472 194 L N 4.416 125.508 121.223 -0.217 0.000 2.438 194 L HA 0.479 4.821 4.340 0.003 0.000 0.270 194 L C -2.076 174.639 176.870 -0.259 0.000 0.972 194 L CA -0.661 54.124 54.840 -0.092 0.000 0.831 194 L CB 1.397 43.494 42.059 0.064 0.000 1.273 194 L HN 0.566 nan 8.230 nan 0.000 0.405 195 Y N 3.746 124.075 120.300 0.049 0.000 2.345 195 Y HA 0.633 5.185 4.550 0.002 0.000 0.331 195 Y C 0.597 176.383 175.900 -0.189 0.000 0.959 195 Y CA -0.745 57.267 58.100 -0.146 0.000 1.204 195 Y CB 1.799 40.101 38.460 -0.263 0.000 1.135 195 Y HN 0.681 nan 8.280 nan 0.000 0.477 196 A N 4.370 127.172 122.820 -0.030 0.000 2.582 196 A HA 0.496 4.818 4.320 0.003 0.000 0.336 196 A C -1.211 176.326 177.584 -0.079 0.000 1.445 196 A CA -0.500 51.578 52.037 0.069 0.000 0.997 196 A CB -0.693 18.463 19.000 0.261 0.000 1.148 196 A HN 0.687 nan 8.150 nan 0.000 0.514 197 Y N 1.269 121.531 120.300 -0.065 0.000 2.309 197 Y HA 0.170 4.721 4.550 0.002 0.000 0.327 197 Y C 1.918 177.386 175.900 -0.720 0.000 1.172 197 Y CA 0.671 58.620 58.100 -0.252 0.000 1.280 197 Y CB 1.220 39.594 38.460 -0.142 0.000 1.234 197 Y HN 0.776 nan 8.280 nan 0.000 0.512 198 S N -0.360 114.870 115.700 -0.783 0.000 2.453 198 S HA -0.020 4.452 4.470 0.003 0.000 0.231 198 S C 0.720 175.052 174.600 -0.446 0.000 1.005 198 S CA 0.974 58.432 58.200 -1.235 0.000 0.949 198 S CB -0.062 62.788 63.200 -0.584 0.000 0.774 198 S HN 0.698 nan 8.310 nan 0.000 0.510 199 T N -0.050 114.379 114.554 -0.209 0.000 2.816 199 T HA 0.653 5.005 4.350 0.003 0.000 0.299 199 T C -0.932 173.719 174.700 -0.082 0.000 1.230 199 T CA -0.233 61.812 62.100 -0.091 0.000 1.007 199 T CB 1.375 70.231 68.868 -0.021 0.000 1.289 199 T HN 0.472 nan 8.240 nan 0.000 0.508 200 A N 2.396 125.160 122.820 -0.094 0.000 2.366 200 A HA 0.641 4.963 4.320 0.003 0.000 0.249 200 A C -2.427 175.158 177.584 0.002 0.000 1.084 200 A CA -1.051 50.933 52.037 -0.088 0.000 0.794 200 A CB -0.690 18.196 19.000 -0.190 0.000 1.034 200 A HN 0.640 nan 8.150 nan 0.000 0.491 201 P HA 0.239 nan 4.420 nan 0.000 0.262 201 P C 0.973 178.296 177.300 0.038 0.000 1.182 201 P CA 1.942 64.994 63.100 -0.080 0.000 0.761 201 P CB 0.512 32.145 31.700 -0.112 0.000 0.795 202 G N 1.086 109.845 108.800 -0.068 0.000 2.205 202 G HA2 -0.267 3.695 3.960 0.003 0.000 0.261 202 G HA3 -0.267 3.695 3.960 0.003 0.000 0.261 202 G C -0.178 174.566 174.900 -0.259 0.000 0.980 202 G CA -0.266 44.736 45.100 -0.163 0.000 0.632 202 G HN 0.435 nan 8.290 nan 0.000 0.533 203 Y N -0.490 119.722 120.300 -0.146 0.000 2.488 203 Y HA 0.691 5.243 4.550 0.003 0.000 0.325 203 Y C 0.993 176.808 175.900 -0.143 0.000 1.204 203 Y CA -1.204 56.828 58.100 -0.113 0.000 1.229 203 Y CB 0.613 39.064 38.460 -0.015 0.000 1.274 203 Y HN 0.157 nan 8.280 nan 0.000 0.493 204 Y N 0.038 120.355 120.300 0.028 0.000 2.330 204 Y HA 0.245 4.798 4.550 0.004 0.000 0.341 204 Y C 0.607 176.386 175.900 -0.201 0.000 1.278 204 Y CA 0.398 58.398 58.100 -0.167 0.000 1.453 204 Y CB 0.910 39.172 38.460 -0.331 0.000 1.342 204 Y HN 0.408 nan 8.280 nan 0.000 0.590 205 S N 1.351 116.966 115.700 -0.140 0.000 2.502 205 S HA 0.419 4.891 4.470 0.003 0.000 0.304 205 S C -1.542 172.779 174.600 -0.466 0.000 1.097 205 S CA -0.779 57.301 58.200 -0.200 0.000 1.045 205 S CB 0.327 63.461 63.200 -0.111 0.000 1.019 205 S HN 0.515 nan 8.310 nan 0.000 0.481 206 W N 3.282 124.275 121.300 -0.512 0.000 2.381 206 W HA 0.658 5.320 4.660 0.003 0.000 0.329 206 W C 0.657 176.685 176.519 -0.819 0.000 1.157 206 W CA -0.606 56.198 57.345 -0.901 0.000 1.240 206 W CB 0.786 29.045 29.460 -2.002 0.000 1.199 206 W HN 0.600 nan 8.180 nan 0.000 0.579 207 R N 2.377 122.725 120.500 -0.255 0.000 2.604 207 R HA 0.324 4.666 4.340 0.003 0.000 0.281 207 R C -1.451 174.922 176.300 0.121 0.000 1.020 207 R CA -0.855 55.205 56.100 -0.068 0.000 0.899 207 R CB 1.157 31.433 30.300 -0.039 0.000 1.205 207 R HN 0.537 nan 8.270 nan 0.000 0.450 208 N N 1.188 120.033 118.700 0.241 0.000 2.437 208 N HA 0.140 4.882 4.740 0.003 0.000 0.259 208 N C 0.060 175.671 175.510 0.169 0.000 0.983 208 N CA -0.172 53.045 53.050 0.278 0.000 0.937 208 N CB 1.721 40.430 38.487 0.370 0.000 1.122 208 N HN 0.589 nan 8.380 nan 0.000 0.499 209 S N 2.820 118.597 115.700 0.129 0.000 2.402 209 S HA -0.202 4.270 4.470 0.003 0.000 0.233 209 S C 1.539 176.190 174.600 0.084 0.000 1.030 209 S CA 1.225 59.477 58.200 0.087 0.000 1.003 209 S CB -0.106 63.136 63.200 0.070 0.000 0.813 209 S HN 0.700 nan 8.310 nan 0.000 0.477 210 K N 0.468 120.927 120.400 0.099 0.000 2.141 210 K HA 0.003 4.325 4.320 0.003 0.000 0.202 210 K C 0.665 177.320 176.600 0.092 0.000 1.045 210 K CA 1.116 57.453 56.287 0.084 0.000 0.971 210 K CB 0.141 32.687 32.500 0.077 0.000 0.795 210 K HN 0.166 nan 8.250 nan 0.000 0.459 211 D N 0.047 120.521 120.400 0.124 0.000 2.360 211 D HA 0.146 4.788 4.640 0.003 0.000 0.210 211 D C 0.710 177.096 176.300 0.143 0.000 1.047 211 D CA 0.784 54.863 54.000 0.132 0.000 0.854 211 D CB 1.068 41.964 40.800 0.159 0.000 0.936 211 D HN 0.459 nan 8.370 nan 0.000 0.514 212 G N 1.230 110.118 108.800 0.146 0.000 2.566 212 G HA2 -0.147 3.815 3.960 0.003 0.000 0.599 212 G HA3 -0.147 3.815 3.960 0.003 0.000 0.599 212 G C -0.118 174.886 174.900 0.173 0.000 1.292 212 G CA -0.346 44.833 45.100 0.131 0.000 0.922 212 G HN 0.287 nan 8.290 nan 0.000 0.514 213 S N -0.334 115.447 115.700 0.135 0.000 2.576 213 S HA 0.349 4.821 4.470 0.003 0.000 0.276 213 S C 1.226 175.944 174.600 0.198 0.000 1.339 213 S CA 0.689 58.967 58.200 0.131 0.000 1.039 213 S CB 0.749 64.014 63.200 0.109 0.000 0.902 213 S HN 0.856 nan 8.310 nan 0.000 0.516 214 W N 1.552 122.779 121.300 -0.121 0.000 2.335 214 W HA -0.064 4.598 4.660 0.003 0.000 0.311 214 W C 2.061 178.380 176.519 -0.334 0.000 1.213 214 W CA 0.137 57.132 57.345 -0.583 0.000 1.274 214 W CB -1.640 27.342 29.460 -0.798 0.000 1.148 214 W HN 0.891 nan 8.180 nan 0.000 0.498 215 F N 1.005 120.973 119.950 0.030 0.000 2.075 215 F HA -0.223 4.306 4.527 0.003 0.000 0.297 215 F C 2.121 177.951 175.800 0.050 0.000 1.113 215 F CA 1.639 59.663 58.000 0.039 0.000 1.218 215 F CB -0.755 38.280 39.000 0.058 0.000 0.984 215 F HN -0.321 nan 8.300 nan 0.000 0.472 216 I N 1.278 121.859 120.570 0.019 0.000 2.252 216 I HA -0.281 3.891 4.170 0.003 0.000 0.245 216 I C 2.500 178.570 176.117 -0.079 0.000 1.102 216 I CA 1.723 62.958 61.300 -0.107 0.000 1.385 216 I CB -1.767 36.255 38.000 0.037 0.000 1.064 216 I HN 0.438 nan 8.210 nan 0.000 0.414 217 Q N 0.198 120.007 119.800 0.015 0.000 2.119 217 Q HA -0.119 4.223 4.340 0.003 0.000 0.201 217 Q C 2.151 178.179 176.000 0.047 0.000 0.972 217 Q CA 1.861 57.698 55.803 0.056 0.000 0.847 217 Q CB -0.518 28.306 28.738 0.144 0.000 0.903 217 Q HN 0.271 nan 8.270 nan 0.000 0.433 218 S N 1.321 117.038 115.700 0.029 0.000 2.355 218 S HA -0.099 4.373 4.470 0.003 0.000 0.222 218 S C 1.804 176.381 174.600 -0.037 0.000 1.031 218 S CA 1.076 59.309 58.200 0.055 0.000 0.993 218 S CB -0.321 62.931 63.200 0.087 0.000 0.859 218 S HN 0.366 nan 8.310 nan 0.000 0.453 219 L N 1.602 122.699 121.223 -0.211 0.000 2.012 219 L HA -0.112 4.230 4.340 0.003 0.000 0.210 219 L C 2.250 179.068 176.870 -0.087 0.000 1.073 219 L CA 1.738 56.439 54.840 -0.232 0.000 0.748 219 L CB -1.034 40.725 42.059 -0.500 0.000 0.891 219 L HN 0.332 nan 8.230 nan 0.000 0.431 220 C N -0.462 118.789 119.300 -0.082 0.000 2.429 220 C HA -0.065 4.397 4.460 0.003 0.000 0.277 220 C C 3.001 177.984 174.990 -0.012 0.000 1.262 220 C CA 0.592 59.584 59.018 -0.043 0.000 1.733 220 C CB -1.630 26.089 27.740 -0.035 0.000 2.010 220 C HN 0.736 nan 8.230 nan 0.000 0.483 221 A N 0.128 122.953 122.820 0.008 0.000 1.902 221 A HA -0.147 4.175 4.320 0.003 0.000 0.217 221 A C 2.166 179.770 177.584 0.033 0.000 1.181 221 A CA 1.678 53.727 52.037 0.019 0.000 0.623 221 A CB -0.434 18.591 19.000 0.043 0.000 0.818 221 A HN 0.482 nan 8.150 nan 0.000 0.443 222 M N -0.616 119.034 119.600 0.084 0.000 2.254 222 M HA 0.037 4.519 4.480 0.003 0.000 0.265 222 M C 2.120 178.537 176.300 0.195 0.000 1.066 222 M CA 1.044 56.459 55.300 0.192 0.000 1.123 222 M CB -1.283 31.452 32.600 0.224 0.000 1.388 222 M HN 0.380 nan 8.290 nan 0.000 0.425 223 L N -0.166 121.124 121.223 0.112 0.000 2.056 223 L HA -0.211 4.131 4.340 0.003 0.000 0.207 223 L C 2.624 179.519 176.870 0.041 0.000 1.078 223 L CA 1.220 56.111 54.840 0.086 0.000 0.749 223 L CB -0.560 41.483 42.059 -0.027 0.000 0.901 223 L HN 0.305 nan 8.230 nan 0.000 0.433 224 K N 0.028 120.427 120.400 -0.003 0.000 2.097 224 K HA -0.267 4.055 4.320 0.003 0.000 0.206 224 K C 2.158 178.721 176.600 -0.062 0.000 1.049 224 K CA 1.708 57.977 56.287 -0.031 0.000 0.933 224 K CB 0.018 32.495 32.500 -0.038 0.000 0.717 224 K HN 0.287 nan 8.250 nan 0.000 0.442 225 Q N -1.155 118.571 119.800 -0.124 0.000 2.212 225 Q HA -0.106 4.236 4.340 0.003 0.000 0.199 225 Q C 0.568 176.312 176.000 -0.426 0.000 0.950 225 Q CA 1.066 56.664 55.803 -0.342 0.000 0.863 225 Q CB 0.269 28.676 28.738 -0.551 0.000 0.944 225 Q HN 0.388 nan 8.270 nan 0.000 0.465 226 Y N -1.699 118.658 120.300 0.095 0.000 2.527 226 Y HA 0.450 5.003 4.550 0.004 0.000 0.247 226 Y C 1.699 177.722 175.900 0.205 0.000 1.138 226 Y CA 0.020 58.203 58.100 0.138 0.000 1.228 226 Y CB 0.271 38.819 38.460 0.147 0.000 1.252 226 Y HN 0.187 nan 8.280 nan 0.000 0.531 227 A N 0.628 123.637 122.820 0.315 0.000 2.024 227 A HA -0.211 4.111 4.320 0.003 0.000 0.220 227 A C 1.580 179.425 177.584 0.435 0.000 1.164 227 A CA 2.089 54.347 52.037 0.368 0.000 0.643 227 A CB -0.598 18.523 19.000 0.202 0.000 0.806 227 A HN 0.477 nan 8.150 nan 0.000 0.451 228 D N -1.581 118.991 120.400 0.288 0.000 2.336 228 D HA 0.046 4.688 4.640 0.003 0.000 0.229 228 D C 0.973 177.291 176.300 0.030 0.000 1.061 228 D CA 1.024 55.132 54.000 0.180 0.000 0.875 228 D CB 0.177 40.995 40.800 0.031 0.000 0.904 228 D HN 0.580 nan 8.370 nan 0.000 0.525 229 K N -0.600 120.001 120.400 0.335 0.000 2.763 229 K HA 0.234 4.556 4.320 0.003 0.000 0.207 229 K C 0.143 177.089 176.600 0.577 0.000 1.532 229 K CA -0.331 56.149 56.287 0.322 0.000 1.059 229 K CB 0.124 32.759 32.500 0.225 0.000 1.854 229 K HN -0.014 nan 8.250 nan 0.000 0.497 230 L N 2.991 124.496 121.223 0.469 0.000 2.452 230 L HA 0.183 4.525 4.340 0.003 0.000 0.267 230 L C 0.543 177.592 176.870 0.300 0.000 1.188 230 L CA -0.390 54.681 54.840 0.384 0.000 0.821 230 L CB 0.680 42.884 42.059 0.242 0.000 1.102 230 L HN 0.378 nan 8.230 nan 0.000 0.470 231 E N 0.915 121.159 120.200 0.073 0.000 2.390 231 E HA -0.065 4.287 4.350 0.003 0.000 0.261 231 E C 0.552 177.039 176.600 -0.189 0.000 1.076 231 E CA -0.195 55.894 56.400 -0.519 0.000 0.905 231 E CB 0.808 30.087 29.700 -0.703 0.000 0.984 231 E HN 0.413 nan 8.360 nan 0.000 0.427 232 F N 3.747 123.436 119.950 -0.436 0.000 2.091 232 F HA -0.287 4.242 4.527 0.003 0.000 0.299 232 F C 1.978 177.720 175.800 -0.097 0.000 1.103 232 F CA 1.567 59.453 58.000 -0.189 0.000 1.228 232 F CB -0.191 38.655 39.000 -0.257 0.000 0.984 232 F HN 0.474 nan 8.300 nan 0.000 0.477 233 M N -0.645 118.835 119.600 -0.200 0.000 2.149 233 M HA -0.222 4.260 4.480 0.003 0.000 0.261 233 M C 2.204 178.467 176.300 -0.061 0.000 1.064 233 M CA 1.556 56.724 55.300 -0.221 0.000 1.102 233 M CB -1.758 30.720 32.600 -0.204 0.000 1.369 233 M HN 0.190 nan 8.290 nan 0.000 0.408 234 H N -0.340 118.683 119.070 -0.078 0.000 2.428 234 H HA 0.112 4.670 4.556 0.003 0.000 0.296 234 H C 2.250 177.540 175.328 -0.063 0.000 1.062 234 H CA 1.038 57.048 56.048 -0.064 0.000 1.350 234 H CB -0.450 29.282 29.762 -0.049 0.000 1.403 234 H HN 0.361 nan 8.280 nan 0.000 0.533 235 I N 0.166 120.805 120.570 0.115 0.000 2.252 235 I HA -0.218 3.954 4.170 0.003 0.000 0.245 235 I C 2.105 178.253 176.117 0.052 0.000 1.102 235 I CA 0.862 62.241 61.300 0.131 0.000 1.385 235 I CB -0.181 38.010 38.000 0.317 0.000 1.064 235 I HN 0.122 nan 8.210 nan 0.000 0.414 236 L N -0.048 121.126 121.223 -0.081 0.000 2.201 236 L HA -0.157 4.185 4.340 0.003 0.000 0.212 236 L C 2.466 179.333 176.870 -0.005 0.000 1.105 236 L CA 1.173 55.947 54.840 -0.110 0.000 0.775 236 L CB -0.766 41.106 42.059 -0.311 0.000 0.913 236 L HN 0.256 nan 8.230 nan 0.000 0.440 237 T N -0.987 113.571 114.554 0.006 0.000 2.904 237 T HA -0.072 4.280 4.350 0.003 0.000 0.267 237 T C 2.036 176.753 174.700 0.028 0.000 1.059 237 T CA 0.727 62.843 62.100 0.026 0.000 1.137 237 T CB -0.035 68.853 68.868 0.034 0.000 0.879 237 T HN 0.244 nan 8.240 nan 0.000 0.467 238 R N 0.712 121.224 120.500 0.020 0.000 2.092 238 R HA 0.029 4.371 4.340 0.003 0.000 0.231 238 R C 2.467 178.816 176.300 0.082 0.000 1.119 238 R CA 0.774 56.892 56.100 0.030 0.000 0.970 238 R CB -1.021 29.286 30.300 0.011 0.000 0.864 238 R HN 0.308 nan 8.270 nan 0.000 0.440 239 V N 2.227 122.195 119.914 0.089 0.000 2.343 239 V HA -0.247 3.875 4.120 0.003 0.000 0.247 239 V C 1.912 178.097 176.094 0.152 0.000 1.051 239 V CA 1.742 64.108 62.300 0.110 0.000 1.036 239 V CB -0.601 31.265 31.823 0.072 0.000 0.654 239 V HN 0.262 nan 8.190 nan 0.000 0.451 240 N N 0.286 119.068 118.700 0.137 0.000 2.036 240 N HA -0.217 4.525 4.740 0.003 0.000 0.195 240 N C 1.968 177.549 175.510 0.118 0.000 1.037 240 N CA 1.946 55.077 53.050 0.135 0.000 0.855 240 N CB -0.465 38.077 38.487 0.091 0.000 1.033 240 N HN 0.453 nan 8.380 nan 0.000 0.423 241 R N 1.164 121.717 120.500 0.088 0.000 2.073 241 R HA -0.083 4.259 4.340 0.003 0.000 0.234 241 R C 2.109 178.469 176.300 0.099 0.000 1.134 241 R CA 1.583 57.728 56.100 0.074 0.000 0.952 241 R CB -0.119 30.208 30.300 0.045 0.000 0.850 241 R HN 0.155 nan 8.270 nan 0.000 0.433 242 K N -0.165 120.310 120.400 0.125 0.000 2.032 242 K HA -0.133 4.189 4.320 0.003 0.000 0.209 242 K C 1.845 178.606 176.600 0.269 0.000 1.048 242 K CA 1.853 58.238 56.287 0.163 0.000 0.927 242 K CB -0.036 32.575 32.500 0.184 0.000 0.712 242 K HN 0.099 nan 8.250 nan 0.000 0.441 243 V N 1.037 121.119 119.914 0.280 0.000 2.343 243 V HA -0.228 3.894 4.120 0.003 0.000 0.247 243 V C 2.381 178.637 176.094 0.270 0.000 1.051 243 V CA 1.984 64.473 62.300 0.315 0.000 1.036 243 V CB -0.625 31.352 31.823 0.257 0.000 0.654 243 V HN 0.508 nan 8.190 nan 0.000 0.451 244 A N 0.428 123.355 122.820 0.178 0.000 1.969 244 A HA -0.171 4.151 4.320 0.003 0.000 0.218 244 A C 2.436 180.061 177.584 0.069 0.000 1.169 244 A CA 2.328 54.435 52.037 0.118 0.000 0.635 244 A CB -0.610 18.439 19.000 0.082 0.000 0.810 244 A HN 0.642 nan 8.150 nan 0.000 0.445 245 T N -3.300 111.287 114.554 0.055 0.000 3.021 245 T HA 0.108 4.460 4.350 0.003 0.000 0.245 245 T C 1.450 176.100 174.700 -0.083 0.000 1.028 245 T CA 0.959 63.054 62.100 -0.009 0.000 1.139 245 T CB -0.179 68.684 68.868 -0.009 0.000 0.884 245 T HN 0.493 nan 8.240 nan 0.000 0.457 246 E N -0.029 120.101 120.200 -0.117 0.000 2.442 246 E HA 0.260 4.612 4.350 0.003 0.000 0.195 246 E C -0.707 175.466 176.600 -0.712 0.000 1.030 246 E CA 0.093 56.261 56.400 -0.386 0.000 0.869 246 E CB 0.145 29.559 29.700 -0.477 0.000 0.857 246 E HN 0.510 nan 8.360 nan 0.000 0.505 247 F N 0.575 120.257 119.950 -0.447 0.000 2.522 247 F HA 0.446 4.975 4.527 0.003 0.000 0.324 247 F C 0.016 175.343 175.800 -0.787 0.000 1.077 247 F CA -0.889 56.581 58.000 -0.884 0.000 0.944 247 F CB 1.957 39.962 39.000 -1.659 0.000 1.175 247 F HN -0.272 nan 8.300 nan 0.000 0.468 248 E N 0.928 120.790 120.200 -0.564 0.000 2.381 248 E HA 0.338 4.690 4.350 0.003 0.000 0.286 248 E C -1.397 175.141 176.600 -0.104 0.000 0.960 248 E CA -0.631 55.620 56.400 -0.248 0.000 0.793 248 E CB 1.724 31.325 29.700 -0.166 0.000 1.225 248 E HN 0.647 nan 8.360 nan 0.000 0.420 249 S N 2.990 118.644 115.700 -0.077 0.000 2.592 249 S HA 0.491 4.963 4.470 0.003 0.000 0.271 249 S C -0.425 174.171 174.600 -0.008 0.000 1.326 249 S CA -0.575 57.527 58.200 -0.163 0.000 1.024 249 S CB 0.607 63.230 63.200 -0.962 0.000 0.921 249 S HN 0.437 nan 8.310 nan 0.000 0.527 250 F N 1.485 121.428 119.950 -0.011 0.000 2.536 250 F HA 0.637 5.165 4.527 0.003 0.000 0.322 250 F C -0.374 175.485 175.800 0.099 0.000 1.144 250 F CA -0.164 57.939 58.000 0.172 0.000 0.924 250 F CB 1.788 40.839 39.000 0.085 0.000 1.181 250 F HN 0.815 nan 8.300 nan 0.000 0.438 251 S N 4.695 120.189 115.700 -0.343 0.000 2.541 251 S HA 0.433 4.905 4.470 0.003 0.000 0.271 251 S C 0.073 174.345 174.600 -0.547 0.000 1.133 251 S CA -0.559 57.385 58.200 -0.428 0.000 0.876 251 S CB 0.744 63.937 63.200 -0.013 0.000 1.105 251 S HN 0.514 nan 8.310 nan 0.000 0.470 252 F N 1.383 121.173 119.950 -0.268 0.000 2.407 252 F HA 0.198 4.727 4.527 0.004 0.000 0.299 252 F C 1.397 177.118 175.800 -0.131 0.000 1.097 252 F CA 0.205 58.067 58.000 -0.229 0.000 1.422 252 F CB -0.176 38.761 39.000 -0.106 0.000 1.067 252 F HN 0.498 nan 8.300 nan 0.000 0.539 253 D N 0.409 120.867 120.400 0.096 0.000 2.339 253 D HA 0.311 4.953 4.640 0.003 0.000 0.241 253 D C 1.270 177.661 176.300 0.152 0.000 1.183 253 D CA 0.184 54.273 54.000 0.148 0.000 0.859 253 D CB 1.424 42.359 40.800 0.227 0.000 1.067 253 D HN 0.105 nan 8.370 nan 0.000 0.484 254 A N 3.342 126.221 122.820 0.098 0.000 2.032 254 A HA -0.191 4.131 4.320 0.003 0.000 0.221 254 A C 2.049 179.712 177.584 0.131 0.000 1.165 254 A CA 1.751 53.849 52.037 0.103 0.000 0.645 254 A CB -0.442 18.597 19.000 0.064 0.000 0.807 254 A HN 0.635 nan 8.150 nan 0.000 0.453 255 T N -1.081 113.547 114.554 0.123 0.000 2.788 255 T HA -0.080 4.272 4.350 0.003 0.000 0.268 255 T C 0.793 175.431 174.700 -0.103 0.000 1.044 255 T CA 1.446 63.540 62.100 -0.010 0.000 1.139 255 T CB -0.339 68.493 68.868 -0.062 0.000 0.867 255 T HN 0.490 nan 8.240 nan 0.000 0.454 256 F N -0.237 119.788 119.950 0.125 0.000 2.647 256 F HA 0.340 4.869 4.527 0.003 0.000 0.300 256 F C 0.604 176.504 175.800 0.166 0.000 1.106 256 F CA -0.936 57.191 58.000 0.211 0.000 1.313 256 F CB -0.082 39.067 39.000 0.248 0.000 1.007 256 F HN 0.121 nan 8.300 nan 0.000 0.536 257 H N 0.530 119.674 119.070 0.123 0.000 2.487 257 H HA 0.582 5.140 4.556 0.004 0.000 0.333 257 H C 0.705 176.030 175.328 -0.006 0.000 1.114 257 H CA -0.436 55.607 56.048 -0.008 0.000 1.310 257 H CB 1.277 30.994 29.762 -0.075 0.000 1.462 257 H HN 0.178 nan 8.280 nan 0.000 0.516 258 A N 3.109 125.516 122.820 -0.689 0.000 2.791 258 A HA -0.181 4.141 4.320 0.003 0.000 0.292 258 A C -0.180 177.289 177.584 -0.192 0.000 1.487 258 A CA 0.816 52.560 52.037 -0.489 0.000 0.760 258 A CB -2.004 16.690 19.000 -0.511 0.000 1.031 258 A HN 0.520 nan 8.150 nan 0.000 0.503 259 K N 0.099 120.403 120.400 -0.160 0.000 2.095 259 K HA 0.710 5.032 4.320 0.003 0.000 0.252 259 K C 0.394 177.002 176.600 0.012 0.000 0.977 259 K CA -0.408 55.866 56.287 -0.021 0.000 0.900 259 K CB 0.939 33.511 32.500 0.120 0.000 1.060 259 K HN 0.405 nan 8.250 nan 0.000 0.449 260 K N 0.982 121.469 120.400 0.145 0.000 2.316 260 K HA 0.419 4.741 4.320 0.003 0.000 0.234 260 K C -0.700 176.108 176.600 0.347 0.000 1.054 260 K CA -0.773 55.644 56.287 0.217 0.000 0.879 260 K CB 1.759 34.330 32.500 0.118 0.000 1.252 260 K HN 0.572 nan 8.250 nan 0.000 0.471 261 Q N 0.706 120.727 119.800 0.369 0.000 2.353 261 Q HA 0.496 4.838 4.340 0.003 0.000 0.275 261 Q C -1.893 174.227 176.000 0.200 0.000 1.029 261 Q CA -0.709 55.290 55.803 0.326 0.000 0.848 261 Q CB 2.018 31.076 28.738 0.535 0.000 1.390 261 Q HN 0.495 nan 8.270 nan 0.000 0.401 262 I N 4.397 125.007 120.570 0.068 0.000 2.466 262 I HA 0.568 4.740 4.170 0.003 0.000 0.289 262 I C -2.713 173.416 176.117 0.019 0.000 1.026 262 I CA -2.246 59.081 61.300 0.046 0.000 1.078 262 I CB 2.098 40.086 38.000 -0.020 0.000 1.249 262 I HN 0.536 nan 8.210 nan 0.000 0.429 263 P HA 0.244 nan 4.420 nan 0.000 0.277 263 P C -1.433 175.865 177.300 -0.003 0.000 1.276 263 P CA -0.472 62.622 63.100 -0.010 0.000 0.788 263 P CB 0.516 32.294 31.700 0.129 0.000 1.114 264 C N 1.481 120.781 119.300 0.001 0.000 2.571 264 C HA 0.515 4.977 4.460 0.003 0.000 0.343 264 C C -0.601 174.476 174.990 0.145 0.000 1.082 264 C CA -0.564 58.490 59.018 0.059 0.000 1.339 264 C CB -1.439 26.315 27.740 0.024 0.000 1.893 264 C HN 0.374 nan 8.230 nan 0.000 0.445 265 I N 6.319 126.952 120.570 0.106 0.000 2.337 265 I HA 0.329 4.501 4.170 0.003 0.000 0.291 265 I C -0.198 176.000 176.117 0.135 0.000 1.046 265 I CA 0.014 61.375 61.300 0.101 0.000 1.324 265 I CB 1.125 39.143 38.000 0.031 0.000 1.409 265 I HN 0.329 nan 8.210 nan 0.000 0.494 266 V N 5.577 125.619 119.914 0.213 0.000 2.326 266 V HA 0.262 4.384 4.120 0.003 0.000 0.281 266 V C 0.039 176.292 176.094 0.265 0.000 1.015 266 V CA -0.347 62.102 62.300 0.249 0.000 0.823 266 V CB 1.386 33.424 31.823 0.358 0.000 1.009 266 V HN 0.758 nan 8.190 nan 0.000 0.436 267 S N 4.972 120.775 115.700 0.172 0.000 2.498 267 S HA 0.663 5.135 4.470 0.003 0.000 0.317 267 S C 0.094 174.781 174.600 0.145 0.000 1.090 267 S CA -0.595 57.690 58.200 0.143 0.000 1.089 267 S CB 1.171 64.410 63.200 0.065 0.000 0.997 267 S HN 0.622 nan 8.310 nan 0.000 0.470 268 M N 4.909 124.614 119.600 0.176 0.000 2.484 268 M HA 0.414 4.896 4.480 0.003 0.000 0.307 268 M C -0.351 176.016 176.300 0.112 0.000 1.149 268 M CA 0.121 55.519 55.300 0.163 0.000 0.972 268 M CB 0.231 32.978 32.600 0.245 0.000 1.400 268 M HN 0.497 nan 8.290 nan 0.000 0.508 269 L N 0.155 121.420 121.223 0.071 0.000 2.467 269 L HA 0.169 4.511 4.340 0.003 0.000 0.270 269 L C 1.334 178.213 176.870 0.015 0.000 1.205 269 L CA 0.172 55.027 54.840 0.024 0.000 0.828 269 L CB 0.543 42.599 42.059 -0.004 0.000 1.101 269 L HN 0.396 nan 8.230 nan 0.000 0.479 270 T N -2.429 112.123 114.554 -0.002 0.000 3.044 270 T HA 0.277 4.629 4.350 0.003 0.000 0.260 270 T C 0.388 175.077 174.700 -0.017 0.000 1.019 270 T CA -0.210 61.890 62.100 -0.001 0.000 0.921 270 T CB 0.329 69.201 68.868 0.007 0.000 1.053 270 T HN 0.512 nan 8.240 nan 0.000 0.533 271 K N 0.518 120.895 120.400 -0.038 0.000 2.522 271 K HA 0.489 4.811 4.320 0.003 0.000 0.275 271 K C -1.214 175.331 176.600 -0.093 0.000 1.006 271 K CA -0.891 55.365 56.287 -0.051 0.000 0.890 271 K CB 2.121 34.593 32.500 -0.047 0.000 1.475 271 K HN 0.085 nan 8.250 nan 0.000 0.441 272 E N 1.185 121.324 120.200 -0.101 0.000 2.354 272 E HA 0.204 4.556 4.350 0.003 0.000 0.269 272 E C -0.965 175.445 176.600 -0.316 0.000 1.036 272 E CA -0.248 56.021 56.400 -0.217 0.000 0.876 272 E CB 0.930 30.551 29.700 -0.131 0.000 1.009 272 E HN 0.199 nan 8.360 nan 0.000 0.416 273 L N 4.272 125.176 121.223 -0.531 0.000 2.325 273 L HA 0.404 4.746 4.340 0.003 0.000 0.281 273 L C -1.645 174.647 176.870 -0.964 0.000 1.004 273 L CA -0.731 53.751 54.840 -0.598 0.000 0.823 273 L CB 0.504 42.258 42.059 -0.508 0.000 1.236 273 L HN 0.603 nan 8.230 nan 0.000 0.415 274 Y N 3.803 123.720 120.300 -0.638 0.000 2.376 274 Y HA 0.307 4.859 4.550 0.003 0.000 0.340 274 Y C 0.033 175.454 175.900 -0.799 0.000 0.965 274 Y CA -0.514 57.103 58.100 -0.805 0.000 1.078 274 Y CB 1.556 39.368 38.460 -1.080 0.000 1.193 274 Y HN 0.427 nan 8.280 nan 0.000 0.452 275 F N 2.535 122.329 119.950 -0.261 0.000 2.695 275 F HA 0.111 4.641 4.527 0.004 0.000 0.301 275 F C -0.203 175.497 175.800 -0.167 0.000 1.182 275 F CA -0.740 57.163 58.000 -0.163 0.000 1.412 275 F CB -0.975 37.967 39.000 -0.097 0.000 1.056 275 F HN 0.393 nan 8.300 nan 0.000 0.522 276 Y N -2.587 117.622 120.300 -0.153 0.000 2.665 276 Y HA 0.716 5.268 4.550 0.004 0.000 0.336 276 Y C -0.622 174.904 175.900 -0.623 0.000 1.085 276 Y CA -2.210 55.562 58.100 -0.546 0.000 1.096 276 Y CB 0.988 39.334 38.460 -0.190 0.000 1.301 276 Y HN -0.041 nan 8.280 nan 0.000 0.493 277 H N -0.927 118.367 119.070 0.374 0.000 2.895 277 H HA 0.511 5.069 4.556 0.003 0.000 0.373 277 H C -1.371 174.186 175.328 0.382 0.000 1.174 277 H CA -0.795 55.393 56.048 0.233 0.000 1.144 277 H CB 2.037 31.879 29.762 0.133 0.000 1.793 277 H HN 0.901 nan 8.280 nan 0.000 0.551 278 H N 0.000 119.190 119.070 0.199 0.000 2.539 278 H HA 0.000 4.558 4.556 0.004 0.000 0.296 278 H CA 0.000 56.115 56.048 0.112 0.000 1.023 278 H CB 0.000 29.803 29.762 0.069 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496