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 3gjt_1_D DATA FIRST_RESID 185 DATA SEQUENCE HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK QYADKLEFMH DATA SEQUENCE ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY FYH 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 185 H HA 0.000 nan 4.556 nan 0.000 0.296 185 H C 0.000 175.331 175.328 0.005 0.000 0.993 185 H CA 0.000 56.050 56.048 0.003 0.000 1.023 185 H CB 0.000 29.764 29.762 0.003 0.000 1.292 186 K N 1.354 121.818 120.400 0.107 0.000 2.551 186 K HA 0.467 4.788 4.320 0.002 0.000 0.269 186 K C -0.921 175.714 176.600 0.058 0.000 0.949 186 K CA -0.526 55.792 56.287 0.051 0.000 0.849 186 K CB 3.305 35.875 32.500 0.118 0.000 1.411 186 K HN 0.280 nan 8.250 nan 0.000 0.432 187 I N -1.192 119.400 120.570 0.036 0.000 2.828 187 I HA 0.587 4.759 4.170 0.002 0.000 0.302 187 I C -2.554 173.592 176.117 0.049 0.000 1.101 187 I CA -2.532 58.792 61.300 0.041 0.000 1.031 187 I CB 1.571 39.589 38.000 0.030 0.000 1.231 187 I HN 0.313 nan 8.210 nan 0.000 0.427 188 P HA 0.084 nan 4.420 nan 0.000 0.269 188 P C 0.962 178.314 177.300 0.086 0.000 1.209 188 P CA -0.566 62.573 63.100 0.066 0.000 0.776 188 P CB 0.937 32.679 31.700 0.069 0.000 0.876 189 V N -0.836 119.130 119.914 0.087 0.000 3.041 189 V HA -0.056 4.066 4.120 0.002 0.000 0.260 189 V C 1.177 177.388 176.094 0.196 0.000 1.105 189 V CA 1.334 63.704 62.300 0.116 0.000 1.125 189 V CB -0.822 31.052 31.823 0.085 0.000 0.730 189 V HN 0.389 nan 8.190 nan 0.000 0.479 190 E N 1.168 121.464 120.200 0.159 0.000 2.479 190 E HA 0.409 4.760 4.350 0.002 0.000 0.193 190 E C 1.042 177.843 176.600 0.336 0.000 1.049 190 E CA 0.586 57.090 56.400 0.172 0.000 0.870 190 E CB 0.620 30.347 29.700 0.046 0.000 0.944 190 E HN 0.761 nan 8.360 nan 0.000 0.492 191 A N 1.310 124.294 122.820 0.273 0.000 2.332 191 A HA 0.223 4.544 4.320 0.002 0.000 0.258 191 A C 0.279 177.984 177.584 0.201 0.000 1.087 191 A CA -0.143 52.023 52.037 0.215 0.000 0.802 191 A CB 0.321 19.389 19.000 0.113 0.000 1.042 191 A HN 0.206 nan 8.150 nan 0.000 0.489 192 D N -1.730 118.732 120.400 0.104 0.000 3.068 192 D HA -0.148 4.494 4.640 0.002 0.000 0.218 192 D C -0.777 175.428 176.300 -0.158 0.000 1.145 192 D CA 1.325 55.302 54.000 -0.039 0.000 0.896 192 D CB -1.671 39.057 40.800 -0.121 0.000 1.105 192 D HN 0.386 nan 8.370 nan 0.000 0.423 193 F N 0.226 120.167 119.950 -0.014 0.000 2.458 193 F HA 0.588 5.116 4.527 0.002 0.000 0.330 193 F C 0.516 176.261 175.800 -0.091 0.000 1.082 193 F CA -0.841 57.089 58.000 -0.117 0.000 0.995 193 F CB 1.781 40.726 39.000 -0.092 0.000 1.170 193 F HN -0.143 nan 8.300 nan 0.000 0.478 194 L N 4.486 125.682 121.223 -0.044 0.000 2.482 194 L HA 0.433 4.774 4.340 0.002 0.000 0.269 194 L C -2.070 174.745 176.870 -0.093 0.000 0.967 194 L CA -0.577 54.293 54.840 0.049 0.000 0.851 194 L CB 1.202 43.334 42.059 0.122 0.000 1.242 194 L HN 0.553 nan 8.230 nan 0.000 0.404 195 Y N 3.655 124.012 120.300 0.095 0.000 2.369 195 Y HA 0.613 5.164 4.550 0.002 0.000 0.337 195 Y C 0.692 176.535 175.900 -0.095 0.000 0.961 195 Y CA -0.687 57.369 58.100 -0.072 0.000 1.186 195 Y CB 1.749 40.126 38.460 -0.139 0.000 1.139 195 Y HN 0.670 nan 8.280 nan 0.000 0.494 196 A N 4.600 127.435 122.820 0.026 0.000 2.478 196 A HA 0.510 4.831 4.320 0.002 0.000 0.327 196 A C -1.251 176.309 177.584 -0.039 0.000 1.431 196 A CA -0.483 51.625 52.037 0.119 0.000 1.014 196 A CB -0.598 18.580 19.000 0.296 0.000 1.143 196 A HN 0.694 nan 8.150 nan 0.000 0.532 197 Y N 1.354 121.618 120.300 -0.060 0.000 2.299 197 Y HA 0.218 4.769 4.550 0.002 0.000 0.326 197 Y C 1.863 177.325 175.900 -0.730 0.000 1.164 197 Y CA 0.620 58.570 58.100 -0.251 0.000 1.234 197 Y CB 1.535 39.903 38.460 -0.153 0.000 1.219 197 Y HN 0.779 nan 8.280 nan 0.000 0.497 198 S N -0.350 114.882 115.700 -0.779 0.000 2.461 198 S HA 0.008 4.479 4.470 0.002 0.000 0.228 198 S C 0.696 174.997 174.600 -0.499 0.000 1.005 198 S CA 0.864 58.317 58.200 -1.245 0.000 0.942 198 S CB -0.006 62.807 63.200 -0.645 0.000 0.776 198 S HN 0.673 nan 8.310 nan 0.000 0.514 199 T N 0.182 114.577 114.554 -0.264 0.000 2.841 199 T HA 0.668 5.019 4.350 0.002 0.000 0.296 199 T C -0.844 173.779 174.700 -0.128 0.000 1.166 199 T CA -0.240 61.766 62.100 -0.157 0.000 1.007 199 T CB 1.439 70.227 68.868 -0.133 0.000 1.253 199 T HN 0.477 nan 8.240 nan 0.000 0.511 200 A N 2.535 125.279 122.820 -0.127 0.000 2.406 200 A HA 0.617 4.938 4.320 0.002 0.000 0.243 200 A C -2.423 175.143 177.584 -0.030 0.000 1.082 200 A CA -0.983 50.987 52.037 -0.112 0.000 0.786 200 A CB -0.681 18.200 19.000 -0.198 0.000 1.029 200 A HN 0.631 nan 8.150 nan 0.000 0.495 201 P HA 0.251 nan 4.420 nan 0.000 0.264 201 P C 1.004 178.302 177.300 -0.002 0.000 1.193 201 P CA 1.917 64.949 63.100 -0.112 0.000 0.763 201 P CB 0.591 32.203 31.700 -0.147 0.000 0.810 202 G N 1.037 109.774 108.800 -0.105 0.000 2.205 202 G HA2 -0.275 3.687 3.960 0.002 0.000 0.261 202 G HA3 -0.275 3.687 3.960 0.002 0.000 0.261 202 G C -0.131 174.580 174.900 -0.315 0.000 0.980 202 G CA -0.221 44.758 45.100 -0.201 0.000 0.632 202 G HN 0.437 nan 8.290 nan 0.000 0.533 203 Y N -0.629 119.545 120.300 -0.210 0.000 2.432 203 Y HA 0.694 5.246 4.550 0.002 0.000 0.322 203 Y C 0.850 176.566 175.900 -0.307 0.000 1.246 203 Y CA -1.233 56.735 58.100 -0.220 0.000 1.268 203 Y CB 0.546 38.938 38.460 -0.114 0.000 1.276 203 Y HN 0.121 nan 8.280 nan 0.000 0.499 204 Y N 0.146 120.336 120.300 -0.184 0.000 2.357 204 Y HA 0.256 4.807 4.550 0.001 0.000 0.340 204 Y C 0.558 176.056 175.900 -0.670 0.000 1.260 204 Y CA 0.110 57.886 58.100 -0.540 0.000 1.425 204 Y CB 0.985 38.873 38.460 -0.952 0.000 1.326 204 Y HN 0.389 nan 8.280 nan 0.000 0.580 205 S N 1.985 117.351 115.700 -0.556 0.000 2.482 205 S HA 0.516 4.987 4.470 0.002 0.000 0.303 205 S C -1.492 172.621 174.600 -0.813 0.000 1.091 205 S CA -0.730 57.141 58.200 -0.549 0.000 1.057 205 S CB 0.307 63.333 63.200 -0.291 0.000 1.031 205 S HN 0.532 nan 8.310 nan 0.000 0.485 206 W N 3.177 124.157 121.300 -0.534 0.000 2.438 206 W HA 0.665 5.326 4.660 0.001 0.000 0.324 206 W C 0.553 176.565 176.519 -0.846 0.000 1.119 206 W CA -0.895 55.911 57.345 -0.899 0.000 1.221 206 W CB 0.881 29.289 29.460 -1.753 0.000 1.253 206 W HN 0.558 nan 8.180 nan 0.000 0.555 207 R N 2.651 122.965 120.500 -0.311 0.000 2.574 207 R HA 0.229 4.570 4.340 0.002 0.000 0.288 207 R C -1.001 175.296 176.300 -0.005 0.000 1.004 207 R CA -0.728 55.280 56.100 -0.153 0.000 0.895 207 R CB 1.224 31.479 30.300 -0.075 0.000 1.191 207 R HN 0.528 nan 8.270 nan 0.000 0.444 208 N N 2.058 120.837 118.700 0.131 0.000 2.414 208 N HA -0.022 4.719 4.740 0.002 0.000 0.256 208 N C 0.623 176.212 175.510 0.131 0.000 1.029 208 N CA 0.197 53.372 53.050 0.208 0.000 0.948 208 N CB 1.654 40.345 38.487 0.339 0.000 1.102 208 N HN 0.781 nan 8.380 nan 0.000 0.496 209 S N 3.680 119.442 115.700 0.103 0.000 2.462 209 S HA -0.150 4.321 4.470 0.002 0.000 0.243 209 S C 1.106 175.751 174.600 0.075 0.000 1.003 209 S CA 1.117 59.364 58.200 0.078 0.000 0.970 209 S CB 0.080 63.323 63.200 0.072 0.000 0.762 209 S HN 0.675 nan 8.310 nan 0.000 0.510 210 K N 0.030 120.483 120.400 0.088 0.000 2.344 210 K HA 0.196 4.517 4.320 0.002 0.000 0.200 210 K C 1.068 177.719 176.600 0.084 0.000 1.132 210 K CA 0.587 56.919 56.287 0.075 0.000 0.935 210 K CB 0.214 32.753 32.500 0.065 0.000 1.089 210 K HN 0.227 nan 8.250 nan 0.000 0.496 211 D N 0.433 120.903 120.400 0.117 0.000 2.348 211 D HA 0.086 4.727 4.640 0.002 0.000 0.211 211 D C 0.883 177.267 176.300 0.139 0.000 0.998 211 D CA 0.830 54.909 54.000 0.131 0.000 0.873 211 D CB 0.834 41.739 40.800 0.175 0.000 0.925 211 D HN 0.323 nan 8.370 nan 0.000 0.524 212 G N 1.004 109.886 108.800 0.137 0.000 2.566 212 G HA2 -0.151 3.810 3.960 0.002 0.000 0.599 212 G HA3 -0.151 3.810 3.960 0.002 0.000 0.599 212 G C -0.137 174.852 174.900 0.147 0.000 1.292 212 G CA -0.318 44.851 45.100 0.116 0.000 0.922 212 G HN 0.281 nan 8.290 nan 0.000 0.514 213 S N -0.286 115.476 115.700 0.103 0.000 2.572 213 S HA 0.296 4.768 4.470 0.002 0.000 0.279 213 S C 1.228 175.929 174.600 0.167 0.000 1.341 213 S CA 0.693 58.944 58.200 0.085 0.000 1.043 213 S CB 0.717 63.960 63.200 0.072 0.000 0.887 213 S HN 0.849 nan 8.310 nan 0.000 0.516 214 W N 1.525 122.753 121.300 -0.121 0.000 2.338 214 W HA -0.089 4.572 4.660 0.003 0.000 0.304 214 W C 1.990 178.316 176.519 -0.322 0.000 1.212 214 W CA 0.130 57.149 57.345 -0.544 0.000 1.264 214 W CB -1.565 27.436 29.460 -0.764 0.000 1.142 214 W HN 0.880 nan 8.180 nan 0.000 0.512 215 F N 0.967 120.922 119.950 0.008 0.000 2.051 215 F HA -0.210 4.318 4.527 0.002 0.000 0.296 215 F C 2.141 177.958 175.800 0.027 0.000 1.122 215 F CA 1.537 59.544 58.000 0.012 0.000 1.201 215 F CB -0.853 38.162 39.000 0.024 0.000 0.978 215 F HN -0.335 nan 8.300 nan 0.000 0.472 216 I N 0.512 121.054 120.570 -0.048 0.000 2.286 216 I HA -0.290 3.881 4.170 0.002 0.000 0.248 216 I C 2.368 178.425 176.117 -0.101 0.000 1.115 216 I CA 1.293 62.502 61.300 -0.153 0.000 1.392 216 I CB -1.645 36.349 38.000 -0.010 0.000 1.065 216 I HN 0.360 nan 8.210 nan 0.000 0.418 217 Q N 0.409 120.206 119.800 -0.005 0.000 2.030 217 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 217 Q C 2.426 178.447 176.000 0.033 0.000 0.986 217 Q CA 2.405 58.239 55.803 0.051 0.000 0.843 217 Q CB -0.051 28.780 28.738 0.154 0.000 0.904 217 Q HN 0.469 nan 8.270 nan 0.000 0.420 218 S N 0.915 116.624 115.700 0.014 0.000 2.383 218 S HA -0.133 4.338 4.470 0.002 0.000 0.227 218 S C 1.826 176.405 174.600 -0.036 0.000 1.026 218 S CA 0.835 59.060 58.200 0.042 0.000 0.981 218 S CB -0.279 62.968 63.200 0.079 0.000 0.818 218 S HN 0.248 nan 8.310 nan 0.000 0.472 219 L N 1.764 122.869 121.223 -0.196 0.000 2.017 219 L HA -0.078 4.264 4.340 0.002 0.000 0.208 219 L C 2.274 179.089 176.870 -0.092 0.000 1.073 219 L CA 1.652 56.358 54.840 -0.223 0.000 0.745 219 L CB -1.058 40.696 42.059 -0.509 0.000 0.894 219 L HN 0.321 nan 8.230 nan 0.000 0.432 220 C N -0.347 118.897 119.300 -0.092 0.000 2.429 220 C HA -0.077 4.384 4.460 0.002 0.000 0.277 220 C C 3.009 177.986 174.990 -0.022 0.000 1.262 220 C CA 0.597 59.583 59.018 -0.054 0.000 1.733 220 C CB -1.625 26.087 27.740 -0.047 0.000 2.010 220 C HN 0.740 nan 8.230 nan 0.000 0.483 221 A N 0.176 122.995 122.820 -0.001 0.000 1.877 221 A HA -0.178 4.143 4.320 0.002 0.000 0.216 221 A C 2.168 179.768 177.584 0.026 0.000 1.186 221 A CA 1.815 53.859 52.037 0.012 0.000 0.620 221 A CB -0.481 18.542 19.000 0.039 0.000 0.822 221 A HN 0.478 nan 8.150 nan 0.000 0.443 222 M N -0.598 119.049 119.600 0.078 0.000 2.175 222 M HA -0.003 4.478 4.480 0.002 0.000 0.264 222 M C 2.167 178.581 176.300 0.190 0.000 1.063 222 M CA 1.112 56.525 55.300 0.187 0.000 1.119 222 M CB -1.359 31.373 32.600 0.220 0.000 1.377 222 M HN 0.392 nan 8.290 nan 0.000 0.415 223 L N -0.160 121.129 121.223 0.109 0.000 2.017 223 L HA -0.237 4.104 4.340 0.002 0.000 0.208 223 L C 2.621 179.512 176.870 0.034 0.000 1.073 223 L CA 1.344 56.233 54.840 0.082 0.000 0.745 223 L CB -0.612 41.431 42.059 -0.027 0.000 0.894 223 L HN 0.314 nan 8.230 nan 0.000 0.432 224 K N -0.069 120.323 120.400 -0.012 0.000 2.057 224 K HA -0.266 4.055 4.320 0.002 0.000 0.207 224 K C 2.170 178.729 176.600 -0.068 0.000 1.049 224 K CA 1.671 57.934 56.287 -0.039 0.000 0.931 224 K CB -0.036 32.436 32.500 -0.047 0.000 0.714 224 K HN 0.277 nan 8.250 nan 0.000 0.440 225 Q N -1.149 118.573 119.800 -0.131 0.000 2.187 225 Q HA -0.110 4.232 4.340 0.002 0.000 0.199 225 Q C 0.620 176.361 176.000 -0.432 0.000 0.957 225 Q CA 1.121 56.718 55.803 -0.343 0.000 0.857 225 Q CB 0.291 28.695 28.738 -0.557 0.000 0.929 225 Q HN 0.423 nan 8.270 nan 0.000 0.453 226 Y N -2.033 118.318 120.300 0.085 0.000 2.471 226 Y HA 0.404 4.955 4.550 0.002 0.000 0.249 226 Y C 1.703 177.718 175.900 0.193 0.000 1.116 226 Y CA 0.069 58.244 58.100 0.125 0.000 1.240 226 Y CB 0.107 38.651 38.460 0.141 0.000 1.251 226 Y HN 0.130 nan 8.280 nan 0.000 0.527 227 A N 0.757 123.766 122.820 0.315 0.000 2.084 227 A HA -0.228 4.093 4.320 0.002 0.000 0.221 227 A C 1.740 179.601 177.584 0.462 0.000 1.161 227 A CA 2.249 54.515 52.037 0.382 0.000 0.653 227 A CB -0.563 18.555 19.000 0.197 0.000 0.802 227 A HN 0.534 nan 8.150 nan 0.000 0.457 228 D N -1.585 118.971 120.400 0.260 0.000 2.349 228 D HA 0.053 4.694 4.640 0.002 0.000 0.214 228 D C 1.136 177.289 176.300 -0.245 0.000 1.063 228 D CA 0.482 54.505 54.000 0.038 0.000 0.847 228 D CB 0.020 40.795 40.800 -0.043 0.000 0.933 228 D HN 0.541 nan 8.370 nan 0.000 0.513 229 K N -0.354 120.124 120.400 0.131 0.000 2.412 229 K HA 0.302 4.623 4.320 0.002 0.000 0.201 229 K C 0.766 177.597 176.600 0.385 0.000 1.275 229 K CA 0.026 56.405 56.287 0.154 0.000 0.910 229 K CB 1.073 33.706 32.500 0.220 0.000 1.346 229 K HN -0.031 nan 8.250 nan 0.000 0.490 230 L N 1.674 123.161 121.223 0.440 0.000 2.352 230 L HA 0.320 4.661 4.340 0.002 0.000 0.269 230 L C 0.253 177.308 176.870 0.308 0.000 1.034 230 L CA -0.986 54.078 54.840 0.373 0.000 0.806 230 L CB 1.183 43.380 42.059 0.229 0.000 1.244 230 L HN 0.121 nan 8.230 nan 0.000 0.447 231 E N 0.565 120.776 120.200 0.019 0.000 2.366 231 E HA -0.019 4.332 4.350 0.002 0.000 0.266 231 E C 0.460 176.973 176.600 -0.144 0.000 1.051 231 E CA -0.228 55.864 56.400 -0.513 0.000 0.884 231 E CB 0.939 30.175 29.700 -0.772 0.000 1.006 231 E HN 0.436 nan 8.360 nan 0.000 0.417 232 F N 3.996 123.741 119.950 -0.341 0.000 2.087 232 F HA -0.299 4.229 4.527 0.002 0.000 0.299 232 F C 1.914 177.695 175.800 -0.031 0.000 1.100 232 F CA 1.622 59.560 58.000 -0.103 0.000 1.226 232 F CB -0.151 38.753 39.000 -0.159 0.000 0.983 232 F HN 0.479 nan 8.300 nan 0.000 0.479 233 M N -0.783 118.729 119.600 -0.147 0.000 2.159 233 M HA -0.209 4.272 4.480 0.002 0.000 0.263 233 M C 2.203 178.512 176.300 0.015 0.000 1.063 233 M CA 1.558 56.771 55.300 -0.146 0.000 1.110 233 M CB -1.799 30.752 32.600 -0.082 0.000 1.374 233 M HN 0.170 nan 8.290 nan 0.000 0.411 234 H N -0.152 118.868 119.070 -0.084 0.000 2.423 234 H HA 0.092 4.649 4.556 0.002 0.000 0.297 234 H C 2.221 177.507 175.328 -0.071 0.000 1.075 234 H CA 1.082 57.089 56.048 -0.068 0.000 1.342 234 H CB -0.465 29.268 29.762 -0.049 0.000 1.395 234 H HN 0.340 nan 8.280 nan 0.000 0.530 235 I N 0.060 120.694 120.570 0.107 0.000 2.202 235 I HA -0.235 3.936 4.170 0.002 0.000 0.242 235 I C 2.062 178.203 176.117 0.041 0.000 1.091 235 I CA 0.941 62.311 61.300 0.116 0.000 1.368 235 I CB -0.243 37.937 38.000 0.299 0.000 1.058 235 I HN 0.149 nan 8.210 nan 0.000 0.410 236 L N 0.109 121.280 121.223 -0.086 0.000 2.191 236 L HA -0.193 4.148 4.340 0.002 0.000 0.212 236 L C 2.487 179.354 176.870 -0.006 0.000 1.103 236 L CA 1.243 56.023 54.840 -0.099 0.000 0.769 236 L CB -0.875 41.013 42.059 -0.285 0.000 0.908 236 L HN 0.304 nan 8.230 nan 0.000 0.438 237 T N -1.107 113.441 114.554 -0.009 0.000 2.857 237 T HA -0.082 4.269 4.350 0.002 0.000 0.266 237 T C 2.035 176.741 174.700 0.010 0.000 1.048 237 T CA 0.703 62.803 62.100 0.000 0.000 1.139 237 T CB -0.056 68.798 68.868 -0.024 0.000 0.874 237 T HN 0.238 nan 8.240 nan 0.000 0.455 238 R N 0.912 121.414 120.500 0.003 0.000 2.081 238 R HA -0.003 4.339 4.340 0.002 0.000 0.235 238 R C 2.494 178.843 176.300 0.082 0.000 1.131 238 R CA 0.802 56.918 56.100 0.027 0.000 0.960 238 R CB -1.298 29.017 30.300 0.025 0.000 0.856 238 R HN 0.322 nan 8.270 nan 0.000 0.436 239 V N 2.216 122.185 119.914 0.091 0.000 2.407 239 V HA -0.242 3.879 4.120 0.002 0.000 0.248 239 V C 1.902 178.087 176.094 0.151 0.000 1.055 239 V CA 1.794 64.165 62.300 0.118 0.000 1.049 239 V CB -0.614 31.270 31.823 0.101 0.000 0.662 239 V HN 0.258 nan 8.190 nan 0.000 0.455 240 N N 0.066 118.842 118.700 0.128 0.000 2.120 240 N HA -0.164 4.577 4.740 0.002 0.000 0.188 240 N C 1.982 177.552 175.510 0.100 0.000 1.024 240 N CA 1.448 54.568 53.050 0.117 0.000 0.852 240 N CB -0.402 38.129 38.487 0.073 0.000 1.003 240 N HN 0.402 nan 8.380 nan 0.000 0.424 241 R N 1.036 121.583 120.500 0.079 0.000 2.075 241 R HA -0.034 4.307 4.340 0.002 0.000 0.232 241 R C 2.014 178.371 176.300 0.094 0.000 1.126 241 R CA 1.224 57.364 56.100 0.067 0.000 0.963 241 R CB -0.034 30.290 30.300 0.041 0.000 0.858 241 R HN 0.140 nan 8.270 nan 0.000 0.435 242 K N -0.010 120.464 120.400 0.123 0.000 2.026 242 K HA -0.102 4.219 4.320 0.002 0.000 0.208 242 K C 1.898 178.657 176.600 0.265 0.000 1.048 242 K CA 1.593 57.981 56.287 0.168 0.000 0.929 242 K CB 0.016 32.628 32.500 0.186 0.000 0.713 242 K HN 0.046 nan 8.250 nan 0.000 0.439 243 V N 1.029 121.088 119.914 0.241 0.000 2.427 243 V HA -0.209 3.913 4.120 0.002 0.000 0.248 243 V C 2.316 178.547 176.094 0.228 0.000 1.051 243 V CA 1.937 64.376 62.300 0.232 0.000 1.048 243 V CB -0.456 31.488 31.823 0.201 0.000 0.666 243 V HN 0.477 nan 8.190 nan 0.000 0.456 244 A N 0.416 123.335 122.820 0.165 0.000 1.968 244 A HA -0.144 4.178 4.320 0.002 0.000 0.217 244 A C 2.409 180.042 177.584 0.082 0.000 1.169 244 A CA 2.153 54.261 52.037 0.119 0.000 0.638 244 A CB -0.550 18.498 19.000 0.081 0.000 0.812 244 A HN 0.619 nan 8.150 nan 0.000 0.446 245 T N -3.311 111.284 114.554 0.068 0.000 3.034 245 T HA 0.131 4.482 4.350 0.002 0.000 0.248 245 T C 1.323 176.001 174.700 -0.037 0.000 1.040 245 T CA 0.835 62.945 62.100 0.017 0.000 1.107 245 T CB -0.090 68.784 68.868 0.011 0.000 0.932 245 T HN 0.523 nan 8.240 nan 0.000 0.474 246 E N -0.052 120.123 120.200 -0.041 0.000 2.447 246 E HA 0.259 4.610 4.350 0.002 0.000 0.195 246 E C -0.698 175.579 176.600 -0.538 0.000 1.028 246 E CA 0.035 56.285 56.400 -0.250 0.000 0.876 246 E CB 0.215 29.738 29.700 -0.295 0.000 0.885 246 E HN 0.486 nan 8.360 nan 0.000 0.500 247 F N 0.942 120.649 119.950 -0.404 0.000 2.508 247 F HA 0.419 4.947 4.527 0.002 0.000 0.325 247 F C 0.045 175.425 175.800 -0.700 0.000 1.090 247 F CA -0.818 56.692 58.000 -0.818 0.000 0.945 247 F CB 2.021 40.123 39.000 -1.497 0.000 1.156 247 F HN -0.252 nan 8.300 nan 0.000 0.463 248 E N 1.038 120.948 120.200 -0.482 0.000 2.354 248 E HA 0.336 4.687 4.350 0.002 0.000 0.283 248 E C -1.329 175.288 176.600 0.029 0.000 0.938 248 E CA -0.641 55.670 56.400 -0.148 0.000 0.777 248 E CB 1.675 31.311 29.700 -0.107 0.000 1.222 248 E HN 0.628 nan 8.360 nan 0.000 0.423 249 S N 2.942 118.723 115.700 0.136 0.000 2.585 249 S HA 0.483 4.954 4.470 0.002 0.000 0.273 249 S C -0.444 174.164 174.600 0.014 0.000 1.339 249 S CA -0.530 57.696 58.200 0.044 0.000 1.028 249 S CB 0.615 63.483 63.200 -0.553 0.000 0.906 249 S HN 0.429 nan 8.310 nan 0.000 0.528 250 F N 1.488 121.432 119.950 -0.010 0.000 2.562 250 F HA 0.648 5.176 4.527 0.002 0.000 0.319 250 F C -0.456 175.366 175.800 0.037 0.000 1.154 250 F CA -0.127 57.959 58.000 0.143 0.000 0.931 250 F CB 1.798 40.836 39.000 0.064 0.000 1.198 250 F HN 0.871 nan 8.300 nan 0.000 0.444 251 S N 4.774 120.261 115.700 -0.355 0.000 2.537 251 S HA 0.426 4.897 4.470 0.002 0.000 0.271 251 S C -0.176 174.112 174.600 -0.519 0.000 1.148 251 S CA -0.549 57.423 58.200 -0.381 0.000 0.868 251 S CB 0.618 63.790 63.200 -0.046 0.000 1.115 251 S HN 0.460 nan 8.310 nan 0.000 0.461 252 F N 1.474 121.299 119.950 -0.209 0.000 2.699 252 F HA 0.243 4.771 4.527 0.002 0.000 0.298 252 F C 1.311 177.007 175.800 -0.173 0.000 1.154 252 F CA 0.108 57.981 58.000 -0.212 0.000 1.457 252 F CB -0.077 38.874 39.000 -0.082 0.000 1.106 252 F HN 0.507 nan 8.300 nan 0.000 0.585 253 D N 0.263 120.659 120.400 -0.006 0.000 2.428 253 D HA 0.359 5.000 4.640 0.002 0.000 0.221 253 D C 1.321 177.568 176.300 -0.090 0.000 1.123 253 D CA 0.116 54.069 54.000 -0.079 0.000 0.869 253 D CB 1.304 41.998 40.800 -0.176 0.000 1.032 253 D HN 0.088 nan 8.370 nan 0.000 0.506 254 A N 3.278 126.056 122.820 -0.070 0.000 2.009 254 A HA -0.262 4.060 4.320 0.002 0.000 0.222 254 A C 2.051 179.643 177.584 0.014 0.000 1.175 254 A CA 2.204 54.232 52.037 -0.015 0.000 0.651 254 A CB -0.606 18.382 19.000 -0.019 0.000 0.815 254 A HN 0.620 nan 8.150 nan 0.000 0.459 255 T N -0.894 113.613 114.554 -0.078 0.000 2.746 255 T HA -0.074 4.278 4.350 0.002 0.000 0.267 255 T C 1.063 175.867 174.700 0.172 0.000 1.039 255 T CA 1.458 63.528 62.100 -0.049 0.000 1.142 255 T CB -0.326 68.378 68.868 -0.273 0.000 0.866 255 T HN 0.445 nan 8.240 nan 0.000 0.444 256 F N 0.175 120.141 119.950 0.028 0.000 2.727 256 F HA 0.341 4.869 4.527 0.002 0.000 0.302 256 F C 0.837 176.500 175.800 -0.229 0.000 1.097 256 F CA -1.332 56.630 58.000 -0.062 0.000 1.330 256 F CB -0.953 38.025 39.000 -0.037 0.000 1.084 256 F HN 0.190 nan 8.300 nan 0.000 0.578 257 H N 0.287 119.331 119.070 -0.043 0.000 2.487 257 H HA 0.557 5.114 4.556 0.002 0.000 0.333 257 H C 0.762 176.036 175.328 -0.090 0.000 1.114 257 H CA -0.337 55.624 56.048 -0.145 0.000 1.310 257 H CB 1.121 30.765 29.762 -0.197 0.000 1.462 257 H HN 0.143 nan 8.280 nan 0.000 0.516 258 A N 3.049 125.335 122.820 -0.891 0.000 2.791 258 A HA -0.181 4.140 4.320 0.002 0.000 0.292 258 A C -0.170 177.294 177.584 -0.199 0.000 1.487 258 A CA 0.841 52.552 52.037 -0.544 0.000 0.760 258 A CB -1.982 16.733 19.000 -0.475 0.000 1.031 258 A HN 0.514 nan 8.150 nan 0.000 0.503 259 K N 0.030 120.320 120.400 -0.184 0.000 2.123 259 K HA 0.719 5.040 4.320 0.002 0.000 0.248 259 K C 0.314 176.982 176.600 0.113 0.000 0.969 259 K CA -0.440 55.841 56.287 -0.011 0.000 0.882 259 K CB 1.055 33.539 32.500 -0.027 0.000 1.080 259 K HN 0.402 nan 8.250 nan 0.000 0.441 260 K N 1.055 121.620 120.400 0.274 0.000 2.346 260 K HA 0.422 4.744 4.320 0.002 0.000 0.238 260 K C -0.728 176.159 176.600 0.478 0.000 1.039 260 K CA -0.774 55.717 56.287 0.340 0.000 0.861 260 K CB 1.959 34.569 32.500 0.182 0.000 1.278 260 K HN 0.564 nan 8.250 nan 0.000 0.460 261 Q N 0.752 120.812 119.800 0.434 0.000 2.353 261 Q HA 0.507 4.848 4.340 0.002 0.000 0.275 261 Q C -1.880 174.232 176.000 0.188 0.000 1.029 261 Q CA -0.734 55.272 55.803 0.339 0.000 0.848 261 Q CB 2.071 31.138 28.738 0.547 0.000 1.390 261 Q HN 0.487 nan 8.270 nan 0.000 0.401 262 I N 4.353 124.952 120.570 0.048 0.000 2.499 262 I HA 0.526 4.697 4.170 0.002 0.000 0.288 262 I C -2.709 173.398 176.117 -0.016 0.000 1.048 262 I CA -2.222 59.091 61.300 0.022 0.000 1.062 262 I CB 2.119 40.099 38.000 -0.034 0.000 1.238 262 I HN 0.509 nan 8.210 nan 0.000 0.426 263 P HA 0.211 nan 4.420 nan 0.000 0.274 263 P C -1.338 175.940 177.300 -0.036 0.000 1.256 263 P CA -0.439 62.626 63.100 -0.060 0.000 0.795 263 P CB 0.549 32.286 31.700 0.062 0.000 1.038 264 C N 2.959 122.237 119.300 -0.036 0.000 2.344 264 C HA 0.533 4.994 4.460 0.002 0.000 0.326 264 C C -0.431 174.635 174.990 0.126 0.000 1.201 264 C CA -0.617 58.416 59.018 0.024 0.000 1.410 264 C CB -1.550 26.169 27.740 -0.035 0.000 2.070 264 C HN 0.393 nan 8.230 nan 0.000 0.445 265 I N 6.566 127.194 120.570 0.096 0.000 2.312 265 I HA 0.314 4.485 4.170 0.002 0.000 0.291 265 I C -0.199 176.001 176.117 0.139 0.000 1.031 265 I CA -0.103 61.264 61.300 0.112 0.000 1.293 265 I CB 1.113 39.138 38.000 0.042 0.000 1.403 265 I HN 0.293 nan 8.210 nan 0.000 0.484 266 V N 5.487 125.539 119.914 0.231 0.000 2.293 266 V HA 0.219 4.340 4.120 0.002 0.000 0.275 266 V C 0.166 176.423 176.094 0.272 0.000 1.021 266 V CA -0.268 62.179 62.300 0.244 0.000 0.815 266 V CB 1.159 33.180 31.823 0.331 0.000 1.025 266 V HN 0.774 nan 8.190 nan 0.000 0.448 267 S N 4.975 120.781 115.700 0.177 0.000 2.437 267 S HA 0.677 5.149 4.470 0.002 0.000 0.305 267 S C 0.030 174.724 174.600 0.156 0.000 1.109 267 S CA -0.558 57.739 58.200 0.162 0.000 1.099 267 S CB 1.024 64.277 63.200 0.089 0.000 1.004 267 S HN 0.652 nan 8.310 nan 0.000 0.475 268 M N 5.166 124.883 119.600 0.195 0.000 2.692 268 M HA 0.420 4.901 4.480 0.002 0.000 0.372 268 M C -0.771 175.611 176.300 0.137 0.000 1.192 268 M CA 0.136 55.543 55.300 0.179 0.000 0.928 268 M CB 0.445 33.203 32.600 0.262 0.000 1.366 268 M HN 0.461 nan 8.290 nan 0.000 0.517 269 L N -0.300 120.979 121.223 0.094 0.000 2.418 269 L HA 0.392 4.733 4.340 0.002 0.000 0.265 269 L C 1.329 178.216 176.870 0.029 0.000 1.143 269 L CA -0.160 54.707 54.840 0.045 0.000 0.809 269 L CB 1.133 43.206 42.059 0.023 0.000 1.124 269 L HN 0.374 nan 8.230 nan 0.000 0.456 270 T N -2.690 111.869 114.554 0.008 0.000 3.044 270 T HA 0.285 4.636 4.350 0.002 0.000 0.260 270 T C 0.381 175.075 174.700 -0.010 0.000 1.019 270 T CA -0.183 61.920 62.100 0.005 0.000 0.921 270 T CB 0.265 69.138 68.868 0.008 0.000 1.053 270 T HN 0.499 nan 8.240 nan 0.000 0.533 271 K N 0.506 120.890 120.400 -0.027 0.000 2.522 271 K HA 0.493 4.814 4.320 0.002 0.000 0.275 271 K C -1.226 175.335 176.600 -0.066 0.000 1.006 271 K CA -0.897 55.367 56.287 -0.038 0.000 0.890 271 K CB 2.093 34.568 32.500 -0.042 0.000 1.475 271 K HN 0.085 nan 8.250 nan 0.000 0.441 272 E N 1.025 121.182 120.200 -0.071 0.000 2.331 272 E HA 0.192 4.543 4.350 0.002 0.000 0.272 272 E C -1.112 175.344 176.600 -0.241 0.000 1.036 272 E CA -0.517 55.788 56.400 -0.159 0.000 0.864 272 E CB 0.805 30.449 29.700 -0.093 0.000 1.035 272 E HN 0.136 nan 8.360 nan 0.000 0.408 273 L N 4.204 125.182 121.223 -0.409 0.000 2.305 273 L HA 0.368 4.709 4.340 0.002 0.000 0.284 273 L C -1.809 174.580 176.870 -0.802 0.000 1.013 273 L CA -0.381 54.167 54.840 -0.486 0.000 0.819 273 L CB 0.423 42.240 42.059 -0.402 0.000 1.227 273 L HN 0.417 nan 8.230 nan 0.000 0.417 274 Y N 4.590 124.566 120.300 -0.540 0.000 2.409 274 Y HA 0.394 4.945 4.550 0.002 0.000 0.343 274 Y C -0.011 175.501 175.900 -0.647 0.000 0.973 274 Y CA -0.355 57.381 58.100 -0.607 0.000 1.064 274 Y CB 1.540 39.539 38.460 -0.768 0.000 1.207 274 Y HN 0.488 nan 8.280 nan 0.000 0.452 275 F N 1.819 121.756 119.950 -0.023 0.000 2.692 275 F HA 0.173 4.701 4.527 0.002 0.000 0.303 275 F C -0.326 175.597 175.800 0.204 0.000 1.114 275 F CA -0.847 57.185 58.000 0.053 0.000 1.361 275 F CB -0.564 38.475 39.000 0.066 0.000 1.063 275 F HN 0.395 nan 8.300 nan 0.000 0.550 276 Y N -3.737 116.742 120.300 0.299 0.000 2.634 276 Y HA 0.736 5.287 4.550 0.002 0.000 0.340 276 Y C -0.530 175.548 175.900 0.297 0.000 1.058 276 Y CA -1.906 56.373 58.100 0.297 0.000 1.081 276 Y CB 0.603 39.185 38.460 0.204 0.000 1.295 276 Y HN -0.173 nan 8.280 nan 0.000 0.487 277 H N 0.000 119.204 119.070 0.223 0.000 2.539 277 H HA 0.000 4.557 4.556 0.002 0.000 0.296 277 H CA 0.000 56.104 56.048 0.093 0.000 1.023 277 H CB 0.000 29.800 29.762 0.064 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496