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 2cnn_1_B DATA FIRST_RESID 175 DATA SEQUENCE ASGVDDDMAC HKIPVEADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK DATA SEQUENCE QYADKLEFMH ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY DATA SEQUENCE 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 175 A HA 0.000 nan 4.320 nan 0.000 0.244 175 A C 0.000 177.587 177.584 0.005 0.000 1.274 175 A CA 0.000 52.040 52.037 0.005 0.000 0.836 175 A CB 0.000 19.003 19.000 0.006 0.000 0.831 176 S N -0.887 114.816 115.700 0.004 0.000 2.537 176 S HA 0.922 5.392 4.470 -0.000 0.000 0.270 176 S C -0.295 174.306 174.600 0.001 0.000 1.142 176 S CA -0.040 58.161 58.200 0.002 0.000 0.870 176 S CB 1.370 64.571 63.200 0.001 0.000 1.112 176 S HN 2.515 nan 8.310 nan 0.000 0.466 177 G N -0.190 108.610 108.800 -0.000 0.000 2.684 177 G HA2 0.585 4.544 3.960 -0.000 0.000 0.290 177 G HA3 0.585 4.544 3.960 -0.000 0.000 0.290 177 G C 0.391 175.288 174.900 -0.005 0.000 1.425 177 G CA -0.240 44.859 45.100 -0.001 0.000 0.822 177 G HN 1.637 nan 8.290 nan 0.000 0.482 178 V N -2.146 117.765 119.914 -0.005 0.000 3.129 178 V HA 0.148 4.268 4.120 -0.000 0.000 0.259 178 V C 1.113 177.201 176.094 -0.010 0.000 1.116 178 V CA 1.914 64.209 62.300 -0.008 0.000 1.127 178 V CB -0.237 31.582 31.823 -0.007 0.000 0.742 178 V HN 0.593 nan 8.190 nan 0.000 0.474 179 D N 0.558 120.954 120.400 -0.007 0.000 2.501 179 D HA 0.187 4.827 4.640 -0.000 0.000 0.226 179 D C 0.136 176.432 176.300 -0.007 0.000 1.198 179 D CA 0.001 53.996 54.000 -0.007 0.000 0.830 179 D CB -0.147 40.651 40.800 -0.002 0.000 1.014 179 D HN 0.750 nan 8.370 nan 0.000 0.496 180 D N -1.152 119.242 120.400 -0.010 0.000 2.579 180 D HA 0.213 4.853 4.640 -0.000 0.000 0.257 180 D C -0.396 175.894 176.300 -0.017 0.000 1.176 180 D CA -0.500 53.496 54.000 -0.006 0.000 0.914 180 D CB 1.033 41.837 40.800 0.006 0.000 1.431 180 D HN -0.150 nan 8.370 nan 0.000 0.454 181 D N 0.349 120.743 120.400 -0.009 0.000 2.737 181 D HA -0.143 4.496 4.640 -0.000 0.000 0.238 181 D C -0.585 175.662 176.300 -0.088 0.000 1.157 181 D CA 0.278 54.268 54.000 -0.017 0.000 0.694 181 D CB -0.461 40.340 40.800 0.003 0.000 1.021 181 D HN 0.315 nan 8.370 nan 0.000 0.420 182 M N 0.661 120.152 119.600 -0.181 0.000 2.217 182 M HA 0.288 4.767 4.480 -0.000 0.000 0.354 182 M C 1.852 177.944 176.300 -0.345 0.000 1.225 182 M CA 0.245 55.406 55.300 -0.233 0.000 1.137 182 M CB 0.805 33.268 32.600 -0.229 0.000 1.576 182 M HN 0.216 nan 8.290 nan 0.000 0.461 183 A N 3.261 125.970 122.820 -0.186 0.000 1.883 183 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 183 A C 0.754 178.248 177.584 -0.149 0.000 1.186 183 A CA 1.181 53.142 52.037 -0.127 0.000 0.624 183 A CB -0.392 18.572 19.000 -0.060 0.000 0.822 183 A HN 0.783 nan 8.150 nan 0.000 0.444 184 C N 0.338 119.551 119.300 -0.145 0.000 2.239 184 C HA 0.552 5.012 4.460 -0.000 0.000 0.325 184 C C -0.223 174.690 174.990 -0.128 0.000 1.231 184 C CA -0.868 58.105 59.018 -0.076 0.000 1.652 184 C CB -1.278 26.444 27.740 -0.029 0.000 2.284 184 C HN 0.538 nan 8.230 nan 0.000 0.499 185 H N 1.885 120.958 119.070 0.005 0.000 2.722 185 H HA 0.389 4.945 4.556 -0.000 0.000 0.328 185 H C 0.218 175.551 175.328 0.008 0.000 1.067 185 H CA 0.753 56.805 56.048 0.006 0.000 1.447 185 H CB 0.602 30.367 29.762 0.005 0.000 1.469 185 H HN 0.578 nan 8.280 nan 0.000 0.544 186 K N 2.790 123.255 120.400 0.107 0.000 2.444 186 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 186 K C -0.853 175.791 176.600 0.073 0.000 0.993 186 K CA -1.087 55.243 56.287 0.071 0.000 0.847 186 K CB 2.540 35.064 32.500 0.039 0.000 1.340 186 K HN 0.445 nan 8.250 nan 0.000 0.446 187 I N -1.541 119.065 120.570 0.059 0.000 2.892 187 I HA 0.546 4.715 4.170 -0.000 0.000 0.306 187 I C -2.746 173.405 176.117 0.057 0.000 1.078 187 I CA -2.735 58.600 61.300 0.058 0.000 1.032 187 I CB 0.367 38.399 38.000 0.052 0.000 1.229 187 I HN 0.373 nan 8.210 nan 0.000 0.435 188 P HA 0.170 nan 4.420 nan 0.000 0.269 188 P C 1.207 178.559 177.300 0.087 0.000 1.209 188 P CA -0.388 62.751 63.100 0.065 0.000 0.776 188 P CB 0.728 32.467 31.700 0.066 0.000 0.876 189 V N -0.442 119.521 119.914 0.083 0.000 2.970 189 V HA -0.089 4.031 4.120 -0.000 0.000 0.260 189 V C 1.175 177.375 176.094 0.177 0.000 1.100 189 V CA 1.395 63.763 62.300 0.113 0.000 1.122 189 V CB -0.840 31.032 31.823 0.080 0.000 0.721 189 V HN 0.399 nan 8.190 nan 0.000 0.483 190 E N 1.177 121.455 120.200 0.130 0.000 2.479 190 E HA 0.384 4.734 4.350 -0.000 0.000 0.193 190 E C 1.133 177.907 176.600 0.291 0.000 1.049 190 E CA 0.617 57.087 56.400 0.115 0.000 0.870 190 E CB 0.511 30.216 29.700 0.008 0.000 0.944 190 E HN 0.768 nan 8.360 nan 0.000 0.492 191 A N 1.528 124.499 122.820 0.252 0.000 2.366 191 A HA 0.150 4.470 4.320 -0.000 0.000 0.249 191 A C 0.272 177.997 177.584 0.235 0.000 1.084 191 A CA -0.066 52.100 52.037 0.215 0.000 0.794 191 A CB 0.241 19.312 19.000 0.119 0.000 1.034 191 A HN 0.221 nan 8.150 nan 0.000 0.491 192 D N -1.490 118.993 120.400 0.139 0.000 3.017 192 D HA -0.150 4.490 4.640 -0.000 0.000 0.220 192 D C -0.822 175.421 176.300 -0.095 0.000 1.141 192 D CA 1.324 55.328 54.000 0.007 0.000 0.848 192 D CB -1.699 39.056 40.800 -0.075 0.000 1.102 192 D HN 0.407 nan 8.370 nan 0.000 0.427 193 F N 0.257 120.196 119.950 -0.018 0.000 2.480 193 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 193 F C 0.485 176.216 175.800 -0.116 0.000 1.091 193 F CA -0.894 57.032 58.000 -0.125 0.000 0.972 193 F CB 1.848 40.784 39.000 -0.107 0.000 1.150 193 F HN -0.134 nan 8.300 nan 0.000 0.467 194 L N 4.730 125.906 121.223 -0.077 0.000 2.439 194 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 194 L C -2.046 174.730 176.870 -0.157 0.000 0.972 194 L CA -0.654 54.194 54.840 0.013 0.000 0.836 194 L CB 1.353 43.478 42.059 0.110 0.000 1.255 194 L HN 0.549 nan 8.230 nan 0.000 0.404 195 Y N 3.652 123.991 120.300 0.065 0.000 2.334 195 Y HA 0.624 5.173 4.550 -0.000 0.000 0.336 195 Y C 0.604 176.419 175.900 -0.140 0.000 0.960 195 Y CA -0.745 57.283 58.100 -0.120 0.000 1.164 195 Y CB 1.827 40.136 38.460 -0.252 0.000 1.155 195 Y HN 0.677 nan 8.280 nan 0.000 0.478 196 A N 4.485 127.311 122.820 0.009 0.000 2.444 196 A HA 0.508 4.827 4.320 -0.000 0.000 0.332 196 A C -1.269 176.311 177.584 -0.006 0.000 1.430 196 A CA -0.496 51.612 52.037 0.118 0.000 0.975 196 A CB -0.655 18.527 19.000 0.303 0.000 1.147 196 A HN 0.689 nan 8.150 nan 0.000 0.524 197 Y N 1.329 121.604 120.300 -0.041 0.000 2.309 197 Y HA 0.189 4.738 4.550 -0.000 0.000 0.327 197 Y C 1.890 177.340 175.900 -0.749 0.000 1.172 197 Y CA 0.643 58.600 58.100 -0.240 0.000 1.280 197 Y CB 1.368 39.746 38.460 -0.137 0.000 1.234 197 Y HN 0.779 nan 8.280 nan 0.000 0.512 198 S N -0.305 114.918 115.700 -0.795 0.000 2.481 198 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 198 S C 0.692 175.014 174.600 -0.464 0.000 0.996 198 S CA 0.915 58.360 58.200 -1.258 0.000 0.942 198 S CB -0.049 62.829 63.200 -0.537 0.000 0.768 198 S HN 0.688 nan 8.310 nan 0.000 0.520 199 T N 0.046 114.465 114.554 -0.224 0.000 2.816 199 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 199 T C -0.966 173.679 174.700 -0.093 0.000 1.230 199 T CA -0.223 61.816 62.100 -0.102 0.000 1.007 199 T CB 1.404 70.245 68.868 -0.045 0.000 1.289 199 T HN 0.468 nan 8.240 nan 0.000 0.508 200 A N 2.591 125.356 122.820 -0.092 0.000 2.406 200 A HA 0.617 4.937 4.320 -0.000 0.000 0.243 200 A C -2.426 175.151 177.584 -0.012 0.000 1.082 200 A CA -0.968 51.011 52.037 -0.096 0.000 0.786 200 A CB -0.668 18.207 19.000 -0.208 0.000 1.029 200 A HN 0.628 nan 8.150 nan 0.000 0.495 201 P HA 0.231 nan 4.420 nan 0.000 0.262 201 P C 0.986 178.307 177.300 0.036 0.000 1.182 201 P CA 1.989 65.033 63.100 -0.093 0.000 0.761 201 P CB 0.516 32.142 31.700 -0.123 0.000 0.795 202 G N 1.082 109.838 108.800 -0.073 0.000 2.179 202 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 202 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 202 G C -0.200 174.537 174.900 -0.273 0.000 0.977 202 G CA -0.265 44.735 45.100 -0.167 0.000 0.641 202 G HN 0.434 nan 8.290 nan 0.000 0.533 203 Y N -0.603 119.600 120.300 -0.163 0.000 2.453 203 Y HA 0.690 5.239 4.550 -0.001 0.000 0.326 203 Y C 0.958 176.736 175.900 -0.202 0.000 1.186 203 Y CA -1.291 56.727 58.100 -0.136 0.000 1.200 203 Y CB 0.643 39.087 38.460 -0.027 0.000 1.247 203 Y HN 0.148 nan 8.280 nan 0.000 0.482 204 Y N 0.190 120.455 120.300 -0.058 0.000 2.426 204 Y HA 0.206 4.756 4.550 -0.001 0.000 0.344 204 Y C 0.633 176.285 175.900 -0.413 0.000 1.256 204 Y CA 0.562 58.459 58.100 -0.338 0.000 1.451 204 Y CB 0.795 38.874 38.460 -0.636 0.000 1.342 204 Y HN 0.398 nan 8.280 nan 0.000 0.600 205 S N 2.108 117.603 115.700 -0.341 0.000 2.605 205 S HA 0.427 4.897 4.470 -0.000 0.000 0.308 205 S C -1.552 172.716 174.600 -0.553 0.000 1.113 205 S CA -0.814 57.188 58.200 -0.330 0.000 1.049 205 S CB 0.189 63.291 63.200 -0.163 0.000 1.001 205 S HN 0.518 nan 8.310 nan 0.000 0.480 206 W N 3.514 124.539 121.300 -0.457 0.000 2.376 206 W HA 0.650 5.310 4.660 -0.001 0.000 0.322 206 W C 0.661 176.707 176.519 -0.788 0.000 1.160 206 W CA -0.766 56.098 57.345 -0.802 0.000 1.218 206 W CB 0.680 29.136 29.460 -1.674 0.000 1.205 206 W HN 0.572 nan 8.180 nan 0.000 0.559 207 R N 2.835 123.180 120.500 -0.258 0.000 2.538 207 R HA 0.215 4.555 4.340 -0.000 0.000 0.292 207 R C -0.927 175.392 176.300 0.031 0.000 1.008 207 R CA -0.719 55.311 56.100 -0.117 0.000 0.896 207 R CB 1.119 31.390 30.300 -0.049 0.000 1.187 207 R HN 0.558 nan 8.270 nan 0.000 0.440 208 N N 2.160 120.950 118.700 0.151 0.000 2.422 208 N HA -0.027 4.713 4.740 -0.000 0.000 0.264 208 N C 0.489 176.079 175.510 0.133 0.000 1.063 208 N CA 0.201 53.381 53.050 0.216 0.000 0.959 208 N CB 1.542 40.224 38.487 0.325 0.000 1.087 208 N HN 0.770 nan 8.380 nan 0.000 0.483 209 S N 3.343 119.104 115.700 0.102 0.000 2.528 209 S HA -0.089 4.380 4.470 -0.000 0.000 0.244 209 S C 0.988 175.630 174.600 0.070 0.000 0.982 209 S CA 0.957 59.199 58.200 0.070 0.000 0.953 209 S CB 0.086 63.318 63.200 0.054 0.000 0.754 209 S HN 0.675 nan 8.310 nan 0.000 0.529 210 K N -0.027 120.425 120.400 0.087 0.000 2.443 210 K HA 0.193 4.513 4.320 -0.000 0.000 0.200 210 K C 0.596 177.248 176.600 0.085 0.000 1.278 210 K CA 0.459 56.791 56.287 0.075 0.000 0.925 210 K CB 0.335 32.875 32.500 0.067 0.000 1.225 210 K HN 0.202 nan 8.250 nan 0.000 0.514 211 D N 0.512 120.983 120.400 0.119 0.000 2.379 211 D HA 0.123 4.763 4.640 -0.000 0.000 0.208 211 D C 0.814 177.197 176.300 0.137 0.000 1.065 211 D CA 0.663 54.741 54.000 0.130 0.000 0.848 211 D CB 1.109 42.012 40.800 0.171 0.000 0.949 211 D HN 0.309 nan 8.370 nan 0.000 0.509 212 G N 1.221 110.100 108.800 0.131 0.000 2.631 212 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.504 212 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.504 212 G C -0.079 174.907 174.900 0.143 0.000 1.306 212 G CA -0.331 44.836 45.100 0.113 0.000 0.897 212 G HN 0.291 nan 8.290 nan 0.000 0.520 213 S N -0.337 115.426 115.700 0.105 0.000 2.576 213 S HA 0.353 4.823 4.470 -0.000 0.000 0.276 213 S C 1.215 175.910 174.600 0.158 0.000 1.339 213 S CA 0.651 58.905 58.200 0.091 0.000 1.039 213 S CB 0.770 64.021 63.200 0.085 0.000 0.902 213 S HN 0.853 nan 8.310 nan 0.000 0.516 214 W N 1.456 122.671 121.300 -0.142 0.000 2.338 214 W HA -0.063 4.596 4.660 -0.001 0.000 0.304 214 W C 2.009 178.349 176.519 -0.299 0.000 1.212 214 W CA 0.065 57.061 57.345 -0.581 0.000 1.264 214 W CB -1.596 27.373 29.460 -0.819 0.000 1.142 214 W HN 0.884 nan 8.180 nan 0.000 0.512 215 F N 1.030 121.006 119.950 0.043 0.000 2.075 215 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 215 F C 2.114 177.951 175.800 0.061 0.000 1.113 215 F CA 1.520 59.553 58.000 0.056 0.000 1.218 215 F CB -0.803 38.239 39.000 0.069 0.000 0.984 215 F HN -0.329 nan 8.300 nan 0.000 0.472 216 I N 0.517 121.048 120.570 -0.066 0.000 2.286 216 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 216 I C 2.322 178.380 176.117 -0.099 0.000 1.115 216 I CA 1.257 62.450 61.300 -0.178 0.000 1.392 216 I CB -1.621 36.365 38.000 -0.023 0.000 1.065 216 I HN 0.346 nan 8.210 nan 0.000 0.418 217 Q N 0.411 120.213 119.800 0.003 0.000 2.045 217 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 217 Q C 2.450 178.484 176.000 0.055 0.000 0.991 217 Q CA 2.269 58.109 55.803 0.061 0.000 0.851 217 Q CB -0.168 28.662 28.738 0.153 0.000 0.911 217 Q HN 0.430 nan 8.270 nan 0.000 0.418 218 S N 0.899 116.631 115.700 0.053 0.000 2.368 218 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 218 S C 1.840 176.441 174.600 0.003 0.000 1.029 218 S CA 0.836 59.089 58.200 0.089 0.000 0.988 218 S CB -0.259 63.035 63.200 0.157 0.000 0.838 218 S HN 0.240 nan 8.310 nan 0.000 0.462 219 L N 1.639 122.764 121.223 -0.164 0.000 2.017 219 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 219 L C 2.260 179.091 176.870 -0.066 0.000 1.073 219 L CA 1.723 56.449 54.840 -0.190 0.000 0.745 219 L CB -1.020 40.750 42.059 -0.483 0.000 0.894 219 L HN 0.319 nan 8.230 nan 0.000 0.432 220 C N -0.351 118.905 119.300 -0.073 0.000 2.429 220 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 220 C C 3.011 177.999 174.990 -0.004 0.000 1.262 220 C CA 0.603 59.598 59.018 -0.038 0.000 1.733 220 C CB -1.664 26.054 27.740 -0.036 0.000 2.010 220 C HN 0.738 nan 8.230 nan 0.000 0.483 221 A N 0.227 123.058 122.820 0.020 0.000 1.902 221 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 221 A C 2.163 179.780 177.584 0.055 0.000 1.181 221 A CA 1.825 53.883 52.037 0.035 0.000 0.623 221 A CB -0.450 18.587 19.000 0.063 0.000 0.818 221 A HN 0.490 nan 8.150 nan 0.000 0.443 222 M N -0.662 119.006 119.600 0.114 0.000 2.254 222 M HA 0.043 4.523 4.480 -0.000 0.000 0.265 222 M C 2.125 178.562 176.300 0.228 0.000 1.066 222 M CA 1.030 56.472 55.300 0.236 0.000 1.123 222 M CB -1.309 31.447 32.600 0.260 0.000 1.388 222 M HN 0.379 nan 8.290 nan 0.000 0.425 223 L N -0.149 121.153 121.223 0.131 0.000 2.056 223 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 223 L C 2.613 179.503 176.870 0.034 0.000 1.078 223 L CA 1.204 56.099 54.840 0.092 0.000 0.749 223 L CB -0.582 41.465 42.059 -0.019 0.000 0.901 223 L HN 0.303 nan 8.230 nan 0.000 0.433 224 K N 0.047 120.442 120.400 -0.007 0.000 2.097 224 K HA -0.268 4.051 4.320 -0.000 0.000 0.206 224 K C 2.140 178.695 176.600 -0.076 0.000 1.049 224 K CA 1.710 57.973 56.287 -0.041 0.000 0.933 224 K CB 0.035 32.509 32.500 -0.044 0.000 0.717 224 K HN 0.298 nan 8.250 nan 0.000 0.442 225 Q N -1.227 118.493 119.800 -0.134 0.000 2.302 225 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 225 Q C 0.495 176.205 176.000 -0.483 0.000 0.936 225 Q CA 0.867 56.449 55.803 -0.369 0.000 0.886 225 Q CB 0.327 28.719 28.738 -0.578 0.000 0.986 225 Q HN 0.381 nan 8.270 nan 0.000 0.487 226 Y N -1.788 118.568 120.300 0.095 0.000 2.527 226 Y HA 0.450 5.000 4.550 -0.000 0.000 0.247 226 Y C 1.686 177.714 175.900 0.213 0.000 1.138 226 Y CA 0.040 58.225 58.100 0.141 0.000 1.228 226 Y CB 0.278 38.833 38.460 0.158 0.000 1.252 226 Y HN 0.178 nan 8.280 nan 0.000 0.531 227 A N 0.627 123.636 122.820 0.315 0.000 2.024 227 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 227 A C 1.456 179.319 177.584 0.464 0.000 1.164 227 A CA 2.185 54.454 52.037 0.387 0.000 0.643 227 A CB -0.538 18.562 19.000 0.167 0.000 0.806 227 A HN 0.455 nan 8.150 nan 0.000 0.451 228 D N -1.815 118.747 120.400 0.270 0.000 2.388 228 D HA 0.130 4.770 4.640 -0.000 0.000 0.221 228 D C 0.886 177.121 176.300 -0.108 0.000 1.133 228 D CA 0.254 54.312 54.000 0.096 0.000 0.831 228 D CB 0.130 40.906 40.800 -0.042 0.000 0.962 228 D HN 0.509 nan 8.370 nan 0.000 0.502 229 K N -0.671 119.862 120.400 0.222 0.000 2.556 229 K HA 0.296 4.616 4.320 -0.000 0.000 0.201 229 K C 0.377 177.227 176.600 0.417 0.000 1.423 229 K CA 0.048 56.469 56.287 0.223 0.000 1.010 229 K CB 1.248 33.898 32.500 0.249 0.000 1.409 229 K HN -0.006 nan 8.250 nan 0.000 0.538 230 L N 1.307 122.825 121.223 0.491 0.000 2.323 230 L HA 0.379 4.719 4.340 -0.000 0.000 0.265 230 L C 0.016 177.103 176.870 0.362 0.000 1.012 230 L CA -1.091 54.003 54.840 0.424 0.000 0.820 230 L CB 1.677 43.902 42.059 0.277 0.000 1.334 230 L HN 0.037 nan 8.230 nan 0.000 0.427 231 E N 0.520 120.797 120.200 0.128 0.000 2.383 231 E HA -0.047 4.302 4.350 -0.000 0.000 0.264 231 E C 0.419 176.924 176.600 -0.157 0.000 1.050 231 E CA -0.021 56.104 56.400 -0.458 0.000 0.896 231 E CB 0.787 30.072 29.700 -0.693 0.000 0.982 231 E HN 0.454 nan 8.360 nan 0.000 0.424 232 F N 4.141 123.847 119.950 -0.406 0.000 2.120 232 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 232 F C 1.935 177.692 175.800 -0.072 0.000 1.095 232 F CA 1.567 59.463 58.000 -0.174 0.000 1.249 232 F CB -0.122 38.710 39.000 -0.279 0.000 0.995 232 F HN 0.476 nan 8.300 nan 0.000 0.480 233 M N -0.788 118.698 119.600 -0.189 0.000 2.159 233 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 233 M C 2.257 178.548 176.300 -0.015 0.000 1.063 233 M CA 1.655 56.839 55.300 -0.193 0.000 1.110 233 M CB -1.803 30.713 32.600 -0.141 0.000 1.374 233 M HN 0.357 nan 8.290 nan 0.000 0.411 234 H N -0.692 118.335 119.070 -0.072 0.000 2.428 234 H HA 0.032 4.587 4.556 -0.001 0.000 0.296 234 H C 2.196 177.489 175.328 -0.059 0.000 1.062 234 H CA 0.690 56.704 56.048 -0.056 0.000 1.350 234 H CB 0.255 29.998 29.762 -0.032 0.000 1.403 234 H HN 0.293 nan 8.280 nan 0.000 0.533 235 I N 0.738 121.381 120.570 0.123 0.000 2.202 235 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 235 I C 2.033 178.190 176.117 0.067 0.000 1.091 235 I CA 1.016 62.398 61.300 0.137 0.000 1.368 235 I CB -0.126 38.078 38.000 0.339 0.000 1.058 235 I HN 0.236 nan 8.210 nan 0.000 0.410 236 L N 0.075 121.266 121.223 -0.054 0.000 2.191 236 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 236 L C 2.514 179.391 176.870 0.012 0.000 1.103 236 L CA 1.234 56.031 54.840 -0.072 0.000 0.769 236 L CB -0.823 41.075 42.059 -0.268 0.000 0.908 236 L HN 0.277 nan 8.230 nan 0.000 0.438 237 T N -1.059 113.500 114.554 0.008 0.000 2.821 237 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 237 T C 2.029 176.743 174.700 0.023 0.000 1.046 237 T CA 0.742 62.853 62.100 0.019 0.000 1.139 237 T CB -0.052 68.821 68.868 0.008 0.000 0.871 237 T HN 0.203 nan 8.240 nan 0.000 0.454 238 R N 0.902 121.408 120.500 0.010 0.000 2.092 238 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 238 R C 2.467 178.820 176.300 0.088 0.000 1.119 238 R CA 0.664 56.775 56.100 0.019 0.000 0.970 238 R CB -1.304 28.982 30.300 -0.023 0.000 0.864 238 R HN 0.326 nan 8.270 nan 0.000 0.440 239 V N 2.176 122.156 119.914 0.109 0.000 2.343 239 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 239 V C 1.907 178.111 176.094 0.184 0.000 1.051 239 V CA 1.770 64.162 62.300 0.153 0.000 1.036 239 V CB -0.572 31.342 31.823 0.152 0.000 0.654 239 V HN 0.246 nan 8.190 nan 0.000 0.451 240 N N 0.255 119.047 118.700 0.153 0.000 2.069 240 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 240 N C 1.970 177.554 175.510 0.122 0.000 1.031 240 N CA 1.762 54.896 53.050 0.139 0.000 0.852 240 N CB -0.454 38.086 38.487 0.088 0.000 1.018 240 N HN 0.436 nan 8.380 nan 0.000 0.423 241 R N 1.110 121.665 120.500 0.092 0.000 2.081 241 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 241 R C 2.082 178.442 176.300 0.101 0.000 1.131 241 R CA 1.367 57.512 56.100 0.075 0.000 0.960 241 R CB -0.038 30.288 30.300 0.043 0.000 0.856 241 R HN 0.157 nan 8.270 nan 0.000 0.436 242 K N -0.122 120.359 120.400 0.134 0.000 2.026 242 K HA -0.114 4.205 4.320 -0.000 0.000 0.208 242 K C 1.836 178.604 176.600 0.279 0.000 1.048 242 K CA 1.734 58.124 56.287 0.171 0.000 0.929 242 K CB 0.003 32.625 32.500 0.202 0.000 0.713 242 K HN 0.070 nan 8.250 nan 0.000 0.439 243 V N 1.207 121.310 119.914 0.316 0.000 2.343 243 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 243 V C 2.424 178.701 176.094 0.305 0.000 1.051 243 V CA 1.979 64.508 62.300 0.381 0.000 1.036 243 V CB -0.673 31.332 31.823 0.305 0.000 0.654 243 V HN 0.503 nan 8.190 nan 0.000 0.451 244 A N 0.587 123.525 122.820 0.196 0.000 1.930 244 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 244 A C 2.453 180.081 177.584 0.073 0.000 1.175 244 A CA 2.530 54.644 52.037 0.128 0.000 0.627 244 A CB -0.717 18.335 19.000 0.087 0.000 0.815 244 A HN 0.646 nan 8.150 nan 0.000 0.443 245 T N -3.219 111.366 114.554 0.052 0.000 3.033 245 T HA 0.103 4.453 4.350 -0.000 0.000 0.248 245 T C 1.456 176.102 174.700 -0.090 0.000 1.040 245 T CA 1.026 63.119 62.100 -0.013 0.000 1.133 245 T CB -0.157 68.703 68.868 -0.014 0.000 0.895 245 T HN 0.519 nan 8.240 nan 0.000 0.465 246 E N -0.076 120.041 120.200 -0.137 0.000 2.442 246 E HA 0.258 4.608 4.350 -0.000 0.000 0.195 246 E C -0.711 175.446 176.600 -0.737 0.000 1.030 246 E CA 0.083 56.235 56.400 -0.413 0.000 0.869 246 E CB 0.155 29.543 29.700 -0.521 0.000 0.857 246 E HN 0.501 nan 8.360 nan 0.000 0.505 247 F N 0.641 120.330 119.950 -0.436 0.000 2.508 247 F HA 0.426 4.953 4.527 -0.001 0.000 0.325 247 F C 0.003 175.343 175.800 -0.766 0.000 1.090 247 F CA -0.880 56.595 58.000 -0.875 0.000 0.945 247 F CB 1.912 39.925 39.000 -1.644 0.000 1.156 247 F HN -0.269 nan 8.300 nan 0.000 0.463 248 E N 1.090 120.980 120.200 -0.518 0.000 2.347 248 E HA 0.362 4.712 4.350 -0.000 0.000 0.285 248 E C -1.300 175.282 176.600 -0.030 0.000 0.925 248 E CA -0.664 55.612 56.400 -0.206 0.000 0.779 248 E CB 1.694 31.304 29.700 -0.149 0.000 1.233 248 E HN 0.645 nan 8.360 nan 0.000 0.414 249 S N 3.049 118.762 115.700 0.022 0.000 2.585 249 S HA 0.418 4.888 4.470 -0.000 0.000 0.273 249 S C -0.394 174.208 174.600 0.002 0.000 1.339 249 S CA -0.544 57.630 58.200 -0.045 0.000 1.028 249 S CB 0.559 63.303 63.200 -0.760 0.000 0.906 249 S HN 0.428 nan 8.310 nan 0.000 0.528 250 F N 1.472 121.432 119.950 0.017 0.000 2.518 250 F HA 0.658 5.184 4.527 -0.000 0.000 0.323 250 F C -0.324 175.546 175.800 0.117 0.000 1.129 250 F CA -0.192 57.917 58.000 0.182 0.000 0.920 250 F CB 1.876 40.937 39.000 0.101 0.000 1.160 250 F HN 0.825 nan 8.300 nan 0.000 0.440 251 S N 5.124 120.581 115.700 -0.405 0.000 2.537 251 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 251 S C 0.166 174.474 174.600 -0.487 0.000 1.142 251 S CA -0.613 57.354 58.200 -0.388 0.000 0.870 251 S CB 0.746 63.941 63.200 -0.009 0.000 1.112 251 S HN 0.658 nan 8.310 nan 0.000 0.466 252 F N 1.009 120.796 119.950 -0.271 0.000 2.502 252 F HA 0.089 4.616 4.527 -0.000 0.000 0.298 252 F C 1.293 177.016 175.800 -0.128 0.000 1.111 252 F CA 0.068 57.935 58.000 -0.222 0.000 1.445 252 F CB 0.301 39.247 39.000 -0.091 0.000 1.081 252 F HN 0.472 nan 8.300 nan 0.000 0.558 253 D N 0.653 121.124 120.400 0.119 0.000 2.347 253 D HA 0.245 4.885 4.640 -0.000 0.000 0.235 253 D C 0.975 177.372 176.300 0.163 0.000 1.149 253 D CA 0.098 54.194 54.000 0.162 0.000 0.850 253 D CB 1.635 42.583 40.800 0.246 0.000 1.061 253 D HN 0.109 nan 8.370 nan 0.000 0.487 254 A N 3.350 126.231 122.820 0.100 0.000 1.997 254 A HA -0.214 4.105 4.320 -0.000 0.000 0.221 254 A C 2.052 179.694 177.584 0.098 0.000 1.172 254 A CA 1.966 54.058 52.037 0.091 0.000 0.645 254 A CB -0.561 18.472 19.000 0.054 0.000 0.813 254 A HN 0.647 nan 8.150 nan 0.000 0.454 255 T N -0.862 113.741 114.554 0.082 0.000 2.759 255 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 255 T C 0.926 175.469 174.700 -0.263 0.000 1.042 255 T CA 1.634 63.670 62.100 -0.106 0.000 1.140 255 T CB -0.373 68.383 68.868 -0.187 0.000 0.864 255 T HN 0.488 nan 8.240 nan 0.000 0.455 256 F N -0.260 119.737 119.950 0.077 0.000 2.641 256 F HA 0.342 4.868 4.527 -0.000 0.000 0.302 256 F C 0.712 176.506 175.800 -0.011 0.000 1.098 256 F CA -0.915 57.158 58.000 0.122 0.000 1.318 256 F CB -0.252 38.849 39.000 0.169 0.000 1.035 256 F HN 0.143 nan 8.300 nan 0.000 0.551 257 H N 0.339 119.414 119.070 0.008 0.000 2.481 257 H HA 0.591 5.147 4.556 -0.001 0.000 0.339 257 H C 0.757 176.031 175.328 -0.090 0.000 1.131 257 H CA -0.489 55.499 56.048 -0.099 0.000 1.301 257 H CB 1.304 30.989 29.762 -0.128 0.000 1.476 257 H HN 0.137 nan 8.280 nan 0.000 0.529 258 A N 2.796 125.078 122.820 -0.897 0.000 2.822 258 A HA -0.185 4.135 4.320 -0.000 0.000 0.287 258 A C -0.140 177.284 177.584 -0.267 0.000 1.479 258 A CA 0.882 52.567 52.037 -0.588 0.000 0.779 258 A CB -2.053 16.641 19.000 -0.510 0.000 1.022 258 A HN 0.516 nan 8.150 nan 0.000 0.532 259 K N 0.098 120.328 120.400 -0.282 0.000 2.095 259 K HA 0.691 5.011 4.320 -0.000 0.000 0.252 259 K C 0.365 176.937 176.600 -0.047 0.000 0.977 259 K CA -0.382 55.822 56.287 -0.138 0.000 0.900 259 K CB 0.908 33.340 32.500 -0.114 0.000 1.060 259 K HN 0.393 nan 8.250 nan 0.000 0.449 260 K N 1.066 121.551 120.400 0.142 0.000 2.313 260 K HA 0.404 4.724 4.320 -0.000 0.000 0.235 260 K C -0.688 176.159 176.600 0.411 0.000 1.035 260 K CA -0.773 55.657 56.287 0.238 0.000 0.868 260 K CB 1.856 34.433 32.500 0.128 0.000 1.232 260 K HN 0.559 nan 8.250 nan 0.000 0.459 261 Q N 0.811 120.864 119.800 0.421 0.000 2.320 261 Q HA 0.515 4.855 4.340 -0.000 0.000 0.272 261 Q C -1.796 174.340 176.000 0.227 0.000 1.023 261 Q CA -0.557 55.478 55.803 0.388 0.000 0.855 261 Q CB 2.199 31.318 28.738 0.635 0.000 1.367 261 Q HN 0.667 nan 8.270 nan 0.000 0.406 262 I N 4.632 125.256 120.570 0.089 0.000 2.478 262 I HA 0.549 4.719 4.170 -0.000 0.000 0.287 262 I C -2.622 173.504 176.117 0.015 0.000 1.042 262 I CA -2.498 58.833 61.300 0.051 0.000 1.067 262 I CB 2.189 40.179 38.000 -0.016 0.000 1.233 262 I HN 0.546 nan 8.210 nan 0.000 0.431 263 P HA 0.080 nan 4.420 nan 0.000 0.273 263 P C -1.389 175.900 177.300 -0.018 0.000 1.250 263 P CA -0.393 62.683 63.100 -0.041 0.000 0.793 263 P CB 0.511 32.252 31.700 0.068 0.000 1.011 264 C N 3.008 122.295 119.300 -0.021 0.000 2.383 264 C HA 0.529 4.989 4.460 -0.000 0.000 0.330 264 C C -0.477 174.593 174.990 0.133 0.000 1.168 264 C CA -0.614 58.428 59.018 0.040 0.000 1.374 264 C CB -1.464 26.273 27.740 -0.006 0.000 2.014 264 C HN 0.400 nan 8.230 nan 0.000 0.439 265 I N 6.225 126.855 120.570 0.100 0.000 2.352 265 I HA 0.353 4.522 4.170 -0.000 0.000 0.290 265 I C -0.190 176.010 176.117 0.138 0.000 1.036 265 I CA -0.004 61.359 61.300 0.106 0.000 1.336 265 I CB 1.203 39.223 38.000 0.034 0.000 1.407 265 I HN 0.314 nan 8.210 nan 0.000 0.497 266 V N 5.532 125.577 119.914 0.218 0.000 2.304 266 V HA 0.256 4.376 4.120 -0.000 0.000 0.278 266 V C -0.011 176.241 176.094 0.262 0.000 1.018 266 V CA -0.335 62.110 62.300 0.242 0.000 0.814 266 V CB 1.311 33.338 31.823 0.341 0.000 1.021 266 V HN 0.769 nan 8.190 nan 0.000 0.440 267 S N 5.003 120.805 115.700 0.170 0.000 2.449 267 S HA 0.678 5.148 4.470 -0.000 0.000 0.310 267 S C 0.065 174.756 174.600 0.151 0.000 1.096 267 S CA -0.575 57.717 58.200 0.153 0.000 1.095 267 S CB 1.114 64.360 63.200 0.077 0.000 1.007 267 S HN 0.626 nan 8.310 nan 0.000 0.474 268 M N 5.039 124.754 119.600 0.191 0.000 2.589 268 M HA 0.413 4.893 4.480 -0.000 0.000 0.344 268 M C -0.473 175.908 176.300 0.134 0.000 1.168 268 M CA 0.129 55.533 55.300 0.175 0.000 0.956 268 M CB 0.333 33.084 32.600 0.252 0.000 1.370 268 M HN 0.474 nan 8.290 nan 0.000 0.518 269 L N -0.060 121.219 121.223 0.093 0.000 2.464 269 L HA 0.270 4.609 4.340 -0.000 0.000 0.264 269 L C 1.344 178.232 176.870 0.030 0.000 1.199 269 L CA 0.041 54.908 54.840 0.045 0.000 0.818 269 L CB 0.706 42.776 42.059 0.019 0.000 1.102 269 L HN 0.391 nan 8.230 nan 0.000 0.473 270 T N -2.807 111.753 114.554 0.010 0.000 3.040 270 T HA 0.295 4.644 4.350 -0.000 0.000 0.266 270 T C 0.340 175.035 174.700 -0.009 0.000 1.005 270 T CA -0.247 61.858 62.100 0.008 0.000 0.906 270 T CB 0.293 69.168 68.868 0.013 0.000 1.082 270 T HN 0.501 nan 8.240 nan 0.000 0.531 271 K N 0.533 120.917 120.400 -0.027 0.000 2.522 271 K HA 0.482 4.802 4.320 -0.000 0.000 0.275 271 K C -1.116 175.441 176.600 -0.073 0.000 1.006 271 K CA -0.870 55.394 56.287 -0.038 0.000 0.890 271 K CB 2.269 34.746 32.500 -0.039 0.000 1.475 271 K HN 0.103 nan 8.250 nan 0.000 0.441 272 E N 0.857 121.008 120.200 -0.081 0.000 2.390 272 E HA 0.188 4.538 4.350 -0.000 0.000 0.261 272 E C -1.078 175.358 176.600 -0.272 0.000 1.076 272 E CA -0.422 55.865 56.400 -0.189 0.000 0.905 272 E CB 0.677 30.305 29.700 -0.120 0.000 0.984 272 E HN 0.106 nan 8.360 nan 0.000 0.427 273 L N 3.685 124.619 121.223 -0.481 0.000 2.372 273 L HA 0.351 4.691 4.340 -0.000 0.000 0.274 273 L C -1.910 174.454 176.870 -0.842 0.000 0.988 273 L CA -0.456 54.072 54.840 -0.519 0.000 0.833 273 L CB 0.586 42.401 42.059 -0.407 0.000 1.236 273 L HN 0.409 nan 8.230 nan 0.000 0.410 274 Y N 4.723 124.730 120.300 -0.489 0.000 2.364 274 Y HA 0.363 4.913 4.550 -0.001 0.000 0.340 274 Y C 0.375 175.923 175.900 -0.586 0.000 0.975 274 Y CA -0.446 57.300 58.100 -0.589 0.000 1.089 274 Y CB 1.417 39.404 38.460 -0.787 0.000 1.192 274 Y HN 0.517 nan 8.280 nan 0.000 0.454 275 F N 0.713 120.618 119.950 -0.075 0.000 2.558 275 F HA -0.037 4.489 4.527 -0.000 0.000 0.298 275 F C 0.491 176.330 175.800 0.065 0.000 1.119 275 F CA -0.126 57.861 58.000 -0.022 0.000 1.451 275 F CB -0.467 38.535 39.000 0.003 0.000 1.091 275 F HN 0.463 nan 8.300 nan 0.000 0.563 276 Y N -0.743 119.695 120.300 0.230 0.000 2.596 276 Y HA 0.655 5.204 4.550 -0.001 0.000 0.326 276 Y C 0.008 175.980 175.900 0.120 0.000 1.167 276 Y CA -1.955 56.211 58.100 0.110 0.000 1.246 276 Y CB 0.392 38.887 38.460 0.058 0.000 1.347 276 Y HN 0.074 nan 8.280 nan 0.000 0.515 277 H N 0.000 119.214 119.070 0.240 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 56.111 56.048 0.106 0.000 1.023 277 H CB 0.000 29.779 29.762 0.028 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496