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 3hes_1_B DATA FIRST_RESID 126 DATA SEQUENCE GGYMLGSAMS RPIIHFGSDY EDRYYRENMH RYPNQVYYRP MDEYSNQNNF DATA SEQUENCE VHDcVNITIK QHTVXXXXXX XNSTETDVKM MERVVEQMcI TQYERESQAY DATA SEQUENCE Y 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 126 G C 0.000 174.924 174.900 0.040 0.000 0.946 126 G CA 0.000 45.114 45.100 0.024 0.000 0.502 127 G N -1.056 107.684 108.800 -0.100 0.000 3.210 127 G HA2 0.374 4.336 3.960 0.002 0.000 0.220 127 G HA3 0.374 4.336 3.960 0.002 0.000 0.220 127 G C 0.007 174.747 174.900 -0.266 0.000 1.200 127 G CA 0.054 45.046 45.100 -0.179 0.000 0.834 127 G HN 0.381 nan 8.290 nan 0.000 0.524 128 Y N 0.210 120.474 120.300 -0.060 0.000 2.304 128 Y HA 0.449 5.000 4.550 0.003 0.000 0.327 128 Y C 1.029 176.859 175.900 -0.117 0.000 1.209 128 Y CA -0.419 57.629 58.100 -0.087 0.000 1.299 128 Y CB 0.958 39.398 38.460 -0.033 0.000 1.249 128 Y HN -0.078 nan 8.280 nan 0.000 0.519 129 M N 3.257 122.751 119.600 -0.176 0.000 2.478 129 M HA 0.316 4.797 4.480 0.002 0.000 0.327 129 M C -1.219 174.878 176.300 -0.339 0.000 1.187 129 M CA -1.082 54.016 55.300 -0.337 0.000 1.022 129 M CB 1.603 33.823 32.600 -0.634 0.000 1.629 129 M HN 0.427 nan 8.290 nan 0.000 0.461 130 L N 1.665 122.756 121.223 -0.220 0.000 2.272 130 L HA 0.612 4.953 4.340 0.002 0.000 0.289 130 L C 0.108 176.939 176.870 -0.065 0.000 1.032 130 L CA 0.055 54.710 54.840 -0.308 0.000 0.810 130 L CB 1.033 42.880 42.059 -0.352 0.000 1.205 130 L HN 0.735 nan 8.230 nan 0.000 0.422 131 G N 2.894 111.775 108.800 0.135 0.000 2.572 131 G HA2 0.404 4.365 3.960 0.002 0.000 0.261 131 G HA3 0.404 4.365 3.960 0.002 0.000 0.261 131 G C -0.218 174.739 174.900 0.095 0.000 1.197 131 G CA 0.016 45.292 45.100 0.293 0.000 0.870 131 G HN 0.898 nan 8.290 nan 0.000 0.548 132 S N -0.120 115.633 115.700 0.089 0.000 2.600 132 S HA 0.553 5.024 4.470 0.002 0.000 0.265 132 S C 0.664 175.286 174.600 0.037 0.000 1.325 132 S CA -0.084 58.144 58.200 0.046 0.000 1.002 132 S CB 1.144 64.368 63.200 0.041 0.000 0.921 132 S HN 1.403 nan 8.310 nan 0.000 0.554 133 A N 2.408 125.245 122.820 0.029 0.000 2.498 133 A HA 0.499 4.820 4.320 0.002 0.000 0.239 133 A C 0.337 177.940 177.584 0.031 0.000 1.068 133 A CA -0.372 51.684 52.037 0.032 0.000 0.766 133 A CB -0.569 18.448 19.000 0.029 0.000 1.003 133 A HN 1.057 nan 8.150 nan 0.000 0.497 134 M N 1.315 120.937 119.600 0.037 0.000 2.644 134 M HA 0.630 5.111 4.480 0.002 0.000 0.304 134 M C -0.061 176.264 176.300 0.040 0.000 1.215 134 M CA -0.537 54.783 55.300 0.032 0.000 0.871 134 M CB 1.756 34.373 32.600 0.029 0.000 1.740 134 M HN 0.458 nan 8.290 nan 0.000 0.464 135 S N 0.930 116.652 115.700 0.036 0.000 2.552 135 S HA 0.167 4.638 4.470 0.002 0.000 0.289 135 S C 0.061 174.697 174.600 0.061 0.000 1.304 135 S CA -0.241 57.985 58.200 0.043 0.000 1.063 135 S CB 0.181 63.403 63.200 0.036 0.000 0.848 135 S HN 0.678 nan 8.310 nan 0.000 0.499 136 R N 4.432 124.978 120.500 0.078 0.000 2.449 136 R HA 0.202 4.543 4.340 0.002 0.000 0.296 136 R C -1.997 174.382 176.300 0.132 0.000 1.047 136 R CA -1.190 54.981 56.100 0.118 0.000 1.018 136 R CB -0.008 30.371 30.300 0.131 0.000 0.962 136 R HN 0.522 nan 8.270 nan 0.000 0.428 137 P HA 0.054 nan 4.420 nan 0.000 0.271 137 P C -0.318 177.077 177.300 0.157 0.000 1.218 137 P CA -0.023 63.135 63.100 0.096 0.000 0.780 137 P CB 0.761 32.481 31.700 0.034 0.000 0.901 138 I N 3.795 124.420 120.570 0.092 0.000 2.301 138 I HA 0.262 4.434 4.170 0.002 0.000 0.292 138 I C 0.709 176.676 176.117 -0.251 0.000 1.046 138 I CA -0.416 60.924 61.300 0.066 0.000 1.282 138 I CB 0.148 38.172 38.000 0.041 0.000 1.409 138 I HN 0.236 nan 8.210 nan 0.000 0.484 139 I N 6.297 126.582 120.570 -0.476 0.000 2.392 139 I HA 0.284 4.455 4.170 0.002 0.000 0.295 139 I C 0.043 175.798 176.117 -0.603 0.000 0.985 139 I CA -0.652 60.271 61.300 -0.627 0.000 1.221 139 I CB 1.318 38.797 38.000 -0.869 0.000 1.366 139 I HN 0.409 nan 8.210 nan 0.000 0.467 140 H N 6.006 124.941 119.070 -0.224 0.000 2.457 140 H HA 0.468 5.026 4.556 0.002 0.000 0.335 140 H C -1.107 174.092 175.328 -0.215 0.000 1.115 140 H CA -0.330 55.685 56.048 -0.054 0.000 1.219 140 H CB 1.654 31.396 29.762 -0.032 0.000 1.471 140 H HN 0.334 nan 8.280 nan 0.000 0.491 141 F N -0.681 119.311 119.950 0.070 0.000 2.522 141 F HA 0.287 4.815 4.527 0.002 0.000 0.324 141 F C 1.581 177.418 175.800 0.061 0.000 1.077 141 F CA -0.756 57.268 58.000 0.040 0.000 0.944 141 F CB 1.691 40.708 39.000 0.028 0.000 1.175 141 F HN 0.643 nan 8.300 nan 0.000 0.468 142 G N 0.032 108.953 108.800 0.201 0.000 2.422 142 G HA2 -0.142 3.819 3.960 0.002 0.000 0.218 142 G HA3 -0.142 3.819 3.960 0.002 0.000 0.218 142 G C 0.684 175.673 174.900 0.148 0.000 1.140 142 G CA 0.455 45.635 45.100 0.135 0.000 0.775 142 G HN 0.516 nan 8.290 nan 0.000 0.545 143 S N 0.549 116.361 115.700 0.187 0.000 2.505 143 S HA 0.162 4.633 4.470 0.002 0.000 0.276 143 S C 1.019 175.713 174.600 0.157 0.000 1.274 143 S CA -0.336 57.957 58.200 0.155 0.000 1.053 143 S CB 0.858 64.151 63.200 0.155 0.000 0.919 143 S HN 0.179 nan 8.310 nan 0.000 0.490 144 D N 3.331 123.813 120.400 0.136 0.000 2.149 144 D HA -0.144 4.497 4.640 0.002 0.000 0.198 144 D C 1.272 177.647 176.300 0.126 0.000 0.990 144 D CA 1.620 55.695 54.000 0.125 0.000 0.839 144 D CB -0.419 40.447 40.800 0.110 0.000 0.948 144 D HN 0.847 nan 8.370 nan 0.000 0.460 145 Y N 1.506 121.830 120.300 0.040 0.000 2.145 145 Y HA -0.188 4.364 4.550 0.002 0.000 0.286 145 Y C 2.185 178.090 175.900 0.010 0.000 1.145 145 Y CA 1.769 59.887 58.100 0.030 0.000 1.148 145 Y CB -0.099 38.365 38.460 0.007 0.000 0.981 145 Y HN -0.087 nan 8.280 nan 0.000 0.507 146 E N -0.216 119.946 120.200 -0.063 0.000 2.072 146 E HA -0.185 4.166 4.350 0.002 0.000 0.191 146 E C 1.830 178.183 176.600 -0.412 0.000 0.985 146 E CA 1.339 57.519 56.400 -0.367 0.000 0.801 146 E CB -0.228 29.198 29.700 -0.458 0.000 0.750 146 E HN 0.501 nan 8.360 nan 0.000 0.452 147 D N 0.092 120.443 120.400 -0.081 0.000 2.104 147 D HA -0.198 4.444 4.640 0.002 0.000 0.194 147 D C 1.960 178.306 176.300 0.075 0.000 0.994 147 D CA 1.251 55.332 54.000 0.135 0.000 0.830 147 D CB 0.069 41.002 40.800 0.223 0.000 0.959 147 D HN -0.023 nan 8.370 nan 0.000 0.452 148 R N -1.458 119.037 120.500 -0.008 0.000 2.090 148 R HA -0.151 4.190 4.340 0.002 0.000 0.228 148 R C 2.290 178.532 176.300 -0.097 0.000 1.110 148 R CA 0.932 57.012 56.100 -0.034 0.000 0.973 148 R CB -0.542 29.729 30.300 -0.049 0.000 0.869 148 R HN 0.310 nan 8.270 nan 0.000 0.440 149 Y N 0.035 120.126 120.300 -0.349 0.000 2.128 149 Y HA -0.349 4.202 4.550 0.002 0.000 0.284 149 Y C 2.021 177.812 175.900 -0.183 0.000 1.154 149 Y CA 2.198 60.084 58.100 -0.357 0.000 1.149 149 Y CB -0.469 37.653 38.460 -0.564 0.000 0.976 149 Y HN 0.185 nan 8.280 nan 0.000 0.505 150 Y N 1.059 121.343 120.300 -0.027 0.000 2.097 150 Y HA -0.303 4.248 4.550 0.002 0.000 0.282 150 Y C 2.550 178.455 175.900 0.010 0.000 1.152 150 Y CA 2.203 60.326 58.100 0.037 0.000 1.136 150 Y CB -0.473 38.036 38.460 0.082 0.000 0.975 150 Y HN 0.030 nan 8.280 nan 0.000 0.498 151 R N 0.098 120.620 120.500 0.036 0.000 2.103 151 R HA -0.205 4.137 4.340 0.002 0.000 0.242 151 R C 2.125 178.346 176.300 -0.131 0.000 1.142 151 R CA 2.003 58.085 56.100 -0.029 0.000 0.960 151 R CB -0.430 29.889 30.300 0.031 0.000 0.858 151 R HN 0.539 nan 8.270 nan 0.000 0.439 152 E N -0.191 119.904 120.200 -0.176 0.000 2.208 152 E HA -0.048 4.304 4.350 0.002 0.000 0.193 152 E C 1.002 177.492 176.600 -0.184 0.000 0.988 152 E CA 0.601 56.893 56.400 -0.179 0.000 0.828 152 E CB 0.117 29.683 29.700 -0.223 0.000 0.763 152 E HN 0.381 nan 8.360 nan 0.000 0.478 153 N N 0.469 118.930 118.700 -0.398 0.000 2.177 153 N HA 0.073 4.814 4.740 0.002 0.000 0.218 153 N C 1.656 176.704 175.510 -0.772 0.000 1.182 153 N CA 0.042 52.722 53.050 -0.617 0.000 0.882 153 N CB 0.464 38.491 38.487 -0.766 0.000 1.052 153 N HN 0.242 nan 8.380 nan 0.000 0.519 154 M N 0.268 119.530 119.600 -0.563 0.000 2.358 154 M HA -0.117 4.364 4.480 0.002 0.000 0.264 154 M C 1.595 177.675 176.300 -0.366 0.000 1.064 154 M CA 1.534 56.495 55.300 -0.566 0.000 1.093 154 M CB -1.188 30.911 32.600 -0.835 0.000 1.401 154 M HN 0.114 nan 8.290 nan 0.000 0.440 155 H N 0.015 118.898 119.070 -0.312 0.000 2.545 155 H HA 0.094 4.652 4.556 0.002 0.000 0.282 155 H C 1.567 176.730 175.328 -0.276 0.000 1.020 155 H CA 0.951 56.867 56.048 -0.221 0.000 1.243 155 H CB -0.517 29.139 29.762 -0.178 0.000 1.377 155 H HN 0.460 nan 8.280 nan 0.000 0.581 156 R N -0.127 119.820 120.500 -0.921 0.000 2.275 156 R HA 0.107 4.448 4.340 0.002 0.000 0.199 156 R C -0.397 175.547 176.300 -0.593 0.000 0.989 156 R CA 0.226 55.851 56.100 -0.791 0.000 1.016 156 R CB 0.160 29.856 30.300 -1.007 0.000 0.918 156 R HN 0.390 nan 8.270 nan 0.000 0.473 157 Y N 0.403 120.654 120.300 -0.082 0.000 2.496 157 Y HA 0.359 4.910 4.550 0.002 0.000 0.331 157 Y C -1.989 173.915 175.900 0.006 0.000 1.140 157 Y CA -3.415 54.670 58.100 -0.024 0.000 1.166 157 Y CB 0.406 38.870 38.460 0.007 0.000 1.249 157 Y HN -0.212 nan 8.280 nan 0.000 0.479 158 P HA -0.001 nan 4.420 nan 0.000 0.269 158 P C -0.280 177.095 177.300 0.125 0.000 1.209 158 P CA -0.025 63.162 63.100 0.146 0.000 0.776 158 P CB 0.519 32.282 31.700 0.105 0.000 0.876 159 N N 0.444 119.210 118.700 0.110 0.000 2.275 159 N HA 0.051 4.792 4.740 0.002 0.000 0.236 159 N C -0.317 175.238 175.510 0.075 0.000 1.154 159 N CA -0.113 52.991 53.050 0.090 0.000 0.866 159 N CB 0.238 38.770 38.487 0.075 0.000 1.093 159 N HN 0.402 nan 8.380 nan 0.000 0.515 160 Q N -0.127 119.723 119.800 0.084 0.000 2.423 160 Q HA 0.637 4.979 4.340 0.002 0.000 0.278 160 Q C -1.040 175.004 176.000 0.073 0.000 1.097 160 Q CA -1.216 54.618 55.803 0.052 0.000 0.809 160 Q CB 3.285 32.018 28.738 -0.008 0.000 1.391 160 Q HN 0.135 nan 8.270 nan 0.000 0.428 161 V N -1.958 117.999 119.914 0.072 0.000 3.001 161 V HA 0.621 4.742 4.120 0.002 0.000 0.314 161 V C -1.467 174.690 176.094 0.106 0.000 1.099 161 V CA -0.809 61.576 62.300 0.142 0.000 0.989 161 V CB 1.262 33.197 31.823 0.186 0.000 1.040 161 V HN 0.677 nan 8.190 nan 0.000 0.434 162 Y N 2.907 123.317 120.300 0.185 0.000 2.352 162 Y HA 0.800 5.352 4.550 0.002 0.000 0.326 162 Y C 0.016 176.018 175.900 0.171 0.000 1.166 162 Y CA 0.015 58.177 58.100 0.104 0.000 1.182 162 Y CB 1.636 40.069 38.460 -0.045 0.000 1.216 162 Y HN 0.899 nan 8.280 nan 0.000 0.474 163 Y N -1.213 119.208 120.300 0.202 0.000 2.689 163 Y HA 0.575 5.126 4.550 0.002 0.000 0.333 163 Y C -1.292 174.659 175.900 0.084 0.000 1.208 163 Y CA -1.887 56.218 58.100 0.008 0.000 1.055 163 Y CB 1.205 39.543 38.460 -0.204 0.000 1.304 163 Y HN 0.503 nan 8.280 nan 0.000 0.455 164 R N 3.387 123.884 120.500 -0.006 0.000 2.207 164 R HA 0.461 4.802 4.340 0.002 0.000 0.334 164 R C -2.663 173.698 176.300 0.101 0.000 1.013 164 R CA -1.902 54.155 56.100 -0.071 0.000 0.858 164 R CB 0.840 31.073 30.300 -0.112 0.000 1.094 164 R HN 0.553 nan 8.270 nan 0.000 0.457 165 P HA -0.070 nan 4.420 nan 0.000 0.268 165 P C -0.157 177.258 177.300 0.192 0.000 1.208 165 P CA 0.120 63.394 63.100 0.291 0.000 0.777 165 P CB 0.523 32.314 31.700 0.152 0.000 0.875 166 M N 2.545 122.227 119.600 0.137 0.000 2.245 166 M HA 0.104 4.585 4.480 0.002 0.000 0.344 166 M C 0.673 176.549 176.300 -0.706 0.000 1.170 166 M CA 0.995 56.158 55.300 -0.228 0.000 1.135 166 M CB -0.342 32.021 32.600 -0.394 0.000 1.574 166 M HN 0.533 nan 8.290 nan 0.000 0.452 167 D N 1.276 121.266 120.400 -0.684 0.000 2.825 167 D HA 0.141 4.782 4.640 0.002 0.000 0.327 167 D C 0.372 176.514 176.300 -0.264 0.000 1.277 167 D CA -0.507 53.151 54.000 -0.569 0.000 0.950 167 D CB 0.250 40.997 40.800 -0.087 0.000 1.438 167 D HN 0.514 nan 8.370 nan 0.000 0.526 168 E N -0.506 119.643 120.200 -0.084 0.000 2.409 168 E HA -0.177 4.174 4.350 0.002 0.000 0.198 168 E C 0.350 176.841 176.600 -0.181 0.000 1.024 168 E CA 1.054 57.389 56.400 -0.107 0.000 0.861 168 E CB -0.422 29.145 29.700 -0.220 0.000 0.788 168 E HN 0.562 nan 8.360 nan 0.000 0.521 169 Y N 1.082 121.409 120.300 0.045 0.000 2.457 169 Y HA 0.280 4.832 4.550 0.002 0.000 0.263 169 Y C 0.832 176.759 175.900 0.045 0.000 1.164 169 Y CA -0.412 57.713 58.100 0.041 0.000 1.274 169 Y CB 0.432 38.910 38.460 0.030 0.000 1.097 169 Y HN -0.149 nan 8.280 nan 0.000 0.523 170 S N 2.082 117.869 115.700 0.145 0.000 2.489 170 S HA 0.315 4.786 4.470 0.002 0.000 0.277 170 S C -0.051 174.650 174.600 0.168 0.000 1.230 170 S CA -0.628 57.667 58.200 0.158 0.000 1.053 170 S CB 0.090 63.355 63.200 0.107 0.000 0.955 170 S HN 0.520 nan 8.310 nan 0.000 0.488 171 N N 1.247 120.046 118.700 0.163 0.000 2.405 171 N HA 0.261 5.003 4.740 0.002 0.000 0.285 171 N C 0.359 175.818 175.510 -0.085 0.000 1.262 171 N CA -0.983 52.120 53.050 0.089 0.000 0.773 171 N CB 0.519 39.045 38.487 0.065 0.000 1.490 171 N HN 0.448 nan 8.380 nan 0.000 0.486 172 Q N -0.009 119.553 119.800 -0.396 0.000 2.135 172 Q HA -0.261 4.080 4.340 0.002 0.000 0.204 172 Q C 1.236 177.030 176.000 -0.343 0.000 0.981 172 Q CA 1.688 56.936 55.803 -0.925 0.000 0.856 172 Q CB -0.156 28.090 28.738 -0.820 0.000 0.902 172 Q HN 0.743 nan 8.270 nan 0.000 0.425 173 N N 0.519 119.141 118.700 -0.131 0.000 2.006 173 N HA -0.229 4.513 4.740 0.002 0.000 0.196 173 N C 1.473 177.056 175.510 0.123 0.000 1.057 173 N CA 1.950 55.013 53.050 0.022 0.000 0.853 173 N CB -0.324 38.204 38.487 0.068 0.000 1.051 173 N HN 0.418 nan 8.380 nan 0.000 0.423 174 N N 0.204 118.973 118.700 0.116 0.000 2.309 174 N HA -0.155 4.587 4.740 0.002 0.000 0.182 174 N C 1.741 177.344 175.510 0.154 0.000 1.018 174 N CA 1.003 54.138 53.050 0.141 0.000 0.876 174 N CB -1.075 37.474 38.487 0.104 0.000 0.972 174 N HN 0.407 nan 8.380 nan 0.000 0.434 175 F N 0.975 120.931 119.950 0.010 0.000 2.084 175 F HA -0.049 4.480 4.527 0.002 0.000 0.296 175 F C 2.030 177.852 175.800 0.036 0.000 1.111 175 F CA 1.021 59.054 58.000 0.055 0.000 1.224 175 F CB -0.150 38.898 39.000 0.079 0.000 0.991 175 F HN -0.075 nan 8.300 nan 0.000 0.471 176 V N 0.376 120.451 119.914 0.268 0.000 2.295 176 V HA -0.338 3.783 4.120 0.002 0.000 0.246 176 V C 2.470 178.549 176.094 -0.025 0.000 1.049 176 V CA 2.259 64.620 62.300 0.100 0.000 1.024 176 V CB -0.986 30.781 31.823 -0.093 0.000 0.648 176 V HN 0.421 nan 8.190 nan 0.000 0.447 177 H N -0.021 119.074 119.070 0.041 0.000 2.319 177 H HA -0.157 4.400 4.556 0.002 0.000 0.299 177 H C 2.316 177.653 175.328 0.014 0.000 1.092 177 H CA 1.942 58.002 56.048 0.020 0.000 1.302 177 H CB -0.359 29.410 29.762 0.011 0.000 1.373 177 H HN 0.457 nan 8.280 nan 0.000 0.497 178 D N 0.069 120.546 120.400 0.129 0.000 2.092 178 D HA -0.158 4.483 4.640 0.002 0.000 0.193 178 D C 2.488 178.809 176.300 0.036 0.000 0.994 178 D CA 1.090 55.145 54.000 0.091 0.000 0.828 178 D CB -0.851 39.994 40.800 0.075 0.000 0.963 178 D HN 0.295 nan 8.370 nan 0.000 0.450 179 c N 0.499 119.090 118.600 -0.016 0.000 2.413 179 c HA -0.122 4.450 4.570 0.002 0.000 0.276 179 c C 2.864 176.982 174.090 0.048 0.000 1.236 179 c CA 0.710 57.054 56.329 0.024 0.000 1.735 179 c CB -0.950 41.593 42.510 0.056 0.000 2.031 179 c HN 0.124 nan 8.230 nan 0.000 0.474 180 V N 2.069 122.007 119.914 0.040 0.000 2.295 180 V HA -0.174 3.947 4.120 0.002 0.000 0.246 180 V C 2.413 178.520 176.094 0.022 0.000 1.049 180 V CA 2.444 64.764 62.300 0.033 0.000 1.024 180 V CB -0.867 30.966 31.823 0.016 0.000 0.648 180 V HN 0.562 nan 8.190 nan 0.000 0.447 181 N N 0.022 118.734 118.700 0.020 0.000 2.043 181 N HA -0.158 4.583 4.740 0.002 0.000 0.193 181 N C 1.698 177.154 175.510 -0.090 0.000 1.037 181 N CA 1.690 54.732 53.050 -0.013 0.000 0.851 181 N CB -0.518 37.972 38.487 0.005 0.000 1.027 181 N HN 0.424 nan 8.380 nan 0.000 0.422 182 I N 1.210 121.666 120.570 -0.191 0.000 2.252 182 I HA -0.181 3.990 4.170 0.002 0.000 0.245 182 I C 1.798 177.790 176.117 -0.208 0.000 1.102 182 I CA 1.493 62.565 61.300 -0.381 0.000 1.385 182 I CB -0.843 36.621 38.000 -0.893 0.000 1.064 182 I HN 0.073 nan 8.210 nan 0.000 0.414 183 T N 0.860 115.411 114.554 -0.005 0.000 2.746 183 T HA -0.098 4.253 4.350 0.002 0.000 0.267 183 T C 2.042 176.880 174.700 0.231 0.000 1.039 183 T CA 1.937 64.170 62.100 0.221 0.000 1.142 183 T CB -0.310 68.715 68.868 0.260 0.000 0.866 183 T HN 0.308 nan 8.240 nan 0.000 0.444 184 I N 1.433 122.056 120.570 0.088 0.000 2.315 184 I HA -0.171 4.000 4.170 0.002 0.000 0.248 184 I C 2.576 178.732 176.117 0.066 0.000 1.117 184 I CA 1.165 62.508 61.300 0.071 0.000 1.404 184 I CB -0.294 37.720 38.000 0.024 0.000 1.071 184 I HN 0.379 nan 8.210 nan 0.000 0.419 185 K N 0.747 121.145 120.400 -0.003 0.000 1.973 185 K HA -0.183 4.138 4.320 0.002 0.000 0.210 185 K C 1.967 178.532 176.600 -0.059 0.000 1.045 185 K CA 0.945 57.209 56.287 -0.038 0.000 0.937 185 K CB -0.646 31.803 32.500 -0.085 0.000 0.721 185 K HN 0.148 nan 8.250 nan 0.000 0.438 186 Q N 0.521 120.226 119.800 -0.157 0.000 2.207 186 Q HA -0.268 4.074 4.340 0.002 0.000 0.215 186 Q C 2.061 177.956 176.000 -0.174 0.000 1.006 186 Q CA 2.355 57.997 55.803 -0.269 0.000 0.903 186 Q CB -0.581 27.815 28.738 -0.570 0.000 0.947 186 Q HN 0.659 nan 8.270 nan 0.000 0.414 187 H N -1.136 117.919 119.070 -0.026 0.000 2.436 187 H HA -0.003 4.554 4.556 0.002 0.000 0.294 187 H C 2.004 177.340 175.328 0.012 0.000 1.048 187 H CA 1.388 57.451 56.048 0.026 0.000 1.353 187 H CB -0.034 29.766 29.762 0.063 0.000 1.414 187 H HN 0.100 nan 8.280 nan 0.000 0.536 188 T N 0.036 114.649 114.554 0.098 0.000 2.996 188 T HA -0.020 4.331 4.350 0.002 0.000 0.271 188 T C 0.591 175.305 174.700 0.023 0.000 1.126 188 T CA 0.704 62.836 62.100 0.053 0.000 1.103 188 T CB -0.326 68.558 68.868 0.027 0.000 0.870 188 T HN 0.014 nan 8.240 nan 0.000 0.528 198 S N -0.538 115.186 115.700 0.041 0.000 2.579 198 S HA 0.751 5.223 4.470 0.002 0.000 0.272 198 S C -0.386 174.243 174.600 0.049 0.000 1.141 198 S CA -0.774 57.459 58.200 0.056 0.000 0.843 198 S CB 1.434 64.678 63.200 0.074 0.000 1.122 198 S HN 0.545 nan 8.310 nan 0.000 0.468 199 T N -0.576 114.012 114.554 0.058 0.000 2.868 199 T HA 0.399 4.750 4.350 0.002 0.000 0.292 199 T C 0.995 175.705 174.700 0.017 0.000 1.028 199 T CA -0.374 61.747 62.100 0.035 0.000 1.059 199 T CB 0.405 69.296 68.868 0.039 0.000 0.991 199 T HN 0.713 nan 8.240 nan 0.000 0.531 200 E N 0.808 121.005 120.200 -0.004 0.000 2.118 200 E HA -0.152 4.199 4.350 0.002 0.000 0.195 200 E C 2.123 178.698 176.600 -0.041 0.000 0.992 200 E CA 1.685 58.074 56.400 -0.017 0.000 0.804 200 E CB -0.428 29.258 29.700 -0.023 0.000 0.741 200 E HN 0.756 nan 8.360 nan 0.000 0.458 201 T N 1.301 115.806 114.554 -0.081 0.000 2.708 201 T HA -0.131 4.221 4.350 0.002 0.000 0.266 201 T C 1.392 176.016 174.700 -0.127 0.000 1.037 201 T CA 1.296 63.288 62.100 -0.181 0.000 1.146 201 T CB -0.226 68.404 68.868 -0.397 0.000 0.865 201 T HN 0.121 nan 8.240 nan 0.000 0.435 202 D N 0.781 121.180 120.400 -0.002 0.000 2.144 202 D HA -0.049 4.592 4.640 0.002 0.000 0.199 202 D C 2.247 178.587 176.300 0.066 0.000 0.984 202 D CA 0.656 54.756 54.000 0.166 0.000 0.834 202 D CB -0.296 40.661 40.800 0.261 0.000 0.955 202 D HN 0.205 nan 8.370 nan 0.000 0.465 203 V N 1.126 121.058 119.914 0.029 0.000 2.343 203 V HA -0.249 3.872 4.120 0.002 0.000 0.247 203 V C 2.500 178.575 176.094 -0.032 0.000 1.051 203 V CA 1.610 63.914 62.300 0.006 0.000 1.036 203 V CB -0.400 31.429 31.823 0.010 0.000 0.654 203 V HN 0.125 nan 8.190 nan 0.000 0.451 204 K N -0.467 119.913 120.400 -0.035 0.000 2.032 204 K HA -0.201 4.120 4.320 0.002 0.000 0.209 204 K C 2.228 178.804 176.600 -0.040 0.000 1.048 204 K CA 1.720 57.992 56.287 -0.025 0.000 0.927 204 K CB -0.165 32.327 32.500 -0.013 0.000 0.712 204 K HN 0.219 nan 8.250 nan 0.000 0.441 205 M N 0.061 119.597 119.600 -0.107 0.000 2.086 205 M HA -0.148 4.333 4.480 0.002 0.000 0.261 205 M C 2.321 178.362 176.300 -0.431 0.000 1.067 205 M CA 1.494 56.667 55.300 -0.211 0.000 1.116 205 M CB -0.849 31.548 32.600 -0.339 0.000 1.348 205 M HN 0.338 nan 8.290 nan 0.000 0.407 206 M N 1.165 120.479 119.600 -0.476 0.000 2.065 206 M HA -0.178 4.304 4.480 0.002 0.000 0.259 206 M C 1.861 178.058 176.300 -0.171 0.000 1.069 206 M CA 1.929 57.031 55.300 -0.330 0.000 1.110 206 M CB -0.537 31.994 32.600 -0.115 0.000 1.328 206 M HN 0.250 nan 8.290 nan 0.000 0.405 207 E N -0.598 119.538 120.200 -0.108 0.000 2.085 207 E HA -0.274 4.077 4.350 0.002 0.000 0.194 207 E C 2.219 178.778 176.600 -0.068 0.000 0.994 207 E CA 1.648 58.009 56.400 -0.065 0.000 0.801 207 E CB -0.399 29.279 29.700 -0.037 0.000 0.743 207 E HN 0.561 nan 8.360 nan 0.000 0.453 208 R N 1.021 121.478 120.500 -0.073 0.000 2.092 208 R HA -0.106 4.235 4.340 0.002 0.000 0.231 208 R C 2.241 178.481 176.300 -0.099 0.000 1.119 208 R CA 0.879 56.928 56.100 -0.086 0.000 0.970 208 R CB -0.282 29.970 30.300 -0.080 0.000 0.864 208 R HN -0.029 nan 8.270 nan 0.000 0.440 209 V N 0.010 119.868 119.914 -0.094 0.000 2.332 209 V HA -0.229 3.893 4.120 0.002 0.000 0.248 209 V C 2.215 178.291 176.094 -0.030 0.000 1.055 209 V CA 1.762 64.036 62.300 -0.042 0.000 1.038 209 V CB -0.153 31.677 31.823 0.011 0.000 0.651 209 V HN 0.236 nan 8.190 nan 0.000 0.450 210 V N -0.430 119.455 119.914 -0.047 0.000 2.358 210 V HA -0.234 3.887 4.120 0.002 0.000 0.246 210 V C 2.352 178.439 176.094 -0.011 0.000 1.047 210 V CA 1.950 64.237 62.300 -0.022 0.000 1.035 210 V CB -0.607 31.194 31.823 -0.036 0.000 0.658 210 V HN 0.597 nan 8.190 nan 0.000 0.452 211 E N -0.265 119.914 120.200 -0.034 0.000 2.118 211 E HA -0.315 4.036 4.350 0.002 0.000 0.195 211 E C 2.218 178.793 176.600 -0.042 0.000 0.992 211 E CA 1.580 57.954 56.400 -0.043 0.000 0.804 211 E CB -0.106 29.558 29.700 -0.061 0.000 0.741 211 E HN 0.545 nan 8.360 nan 0.000 0.458 212 Q N 0.581 120.351 119.800 -0.050 0.000 2.020 212 Q HA -0.082 4.259 4.340 0.002 0.000 0.198 212 Q C 2.005 178.001 176.000 -0.007 0.000 0.974 212 Q CA 1.573 57.349 55.803 -0.045 0.000 0.829 212 Q CB -0.124 28.572 28.738 -0.069 0.000 0.894 212 Q HN 0.226 nan 8.270 nan 0.000 0.433 213 M N -0.722 118.885 119.600 0.011 0.000 2.202 213 M HA -0.224 4.257 4.480 0.002 0.000 0.262 213 M C 2.208 178.546 176.300 0.063 0.000 1.063 213 M CA 1.168 56.491 55.300 0.037 0.000 1.097 213 M CB -0.336 32.295 32.600 0.052 0.000 1.382 213 M HN 0.367 nan 8.290 nan 0.000 0.413 214 c N 0.174 118.820 118.600 0.078 0.000 2.435 214 c HA -0.090 4.481 4.570 0.002 0.000 0.279 214 c C 2.558 176.744 174.090 0.160 0.000 1.321 214 c CA 0.420 56.840 56.329 0.151 0.000 1.752 214 c CB -0.935 41.653 42.510 0.129 0.000 1.959 214 c HN 0.513 nan 8.230 nan 0.000 0.500 215 I N 0.917 121.529 120.570 0.070 0.000 2.179 215 I HA -0.208 3.964 4.170 0.002 0.000 0.242 215 I C 2.528 178.674 176.117 0.048 0.000 1.088 215 I CA 1.819 63.151 61.300 0.054 0.000 1.357 215 I CB -0.959 37.046 38.000 0.008 0.000 1.051 215 I HN 0.297 nan 8.210 nan 0.000 0.409 216 T N -0.328 114.237 114.554 0.018 0.000 2.720 216 T HA -0.266 4.085 4.350 0.002 0.000 0.268 216 T C 1.835 176.498 174.700 -0.062 0.000 1.037 216 T CA 1.479 63.568 62.100 -0.018 0.000 1.144 216 T CB -0.283 68.581 68.868 -0.008 0.000 0.864 216 T HN 0.236 nan 8.240 nan 0.000 0.444 217 Q N 0.038 119.820 119.800 -0.029 0.000 2.119 217 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 217 Q C 1.899 177.713 176.000 -0.310 0.000 0.972 217 Q CA 1.316 57.056 55.803 -0.106 0.000 0.847 217 Q CB -0.564 28.170 28.738 -0.006 0.000 0.903 217 Q HN 0.706 nan 8.270 nan 0.000 0.433 218 Y N 0.984 120.988 120.300 -0.494 0.000 2.145 218 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 218 Y C 1.702 177.253 175.900 -0.581 0.000 1.145 218 Y CA 2.264 59.744 58.100 -1.034 0.000 1.148 218 Y CB -0.192 37.820 38.460 -0.746 0.000 0.981 218 Y HN 0.220 nan 8.280 nan 0.000 0.507 219 E N -0.096 119.829 120.200 -0.459 0.000 2.058 219 E HA -0.295 4.057 4.350 0.002 0.000 0.194 219 E C 2.346 178.710 176.600 -0.392 0.000 0.997 219 E CA 1.486 57.634 56.400 -0.419 0.000 0.801 219 E CB -0.262 29.335 29.700 -0.172 0.000 0.746 219 E HN 0.400 nan 8.360 nan 0.000 0.450 220 R N 0.769 121.082 120.500 -0.312 0.000 2.083 220 R HA -0.169 4.173 4.340 0.002 0.000 0.237 220 R C 2.033 178.157 176.300 -0.293 0.000 1.137 220 R CA 1.471 57.423 56.100 -0.247 0.000 0.951 220 R CB 0.128 30.316 30.300 -0.187 0.000 0.851 220 R HN 0.020 nan 8.270 nan 0.000 0.434 221 E N -0.179 119.779 120.200 -0.402 0.000 2.216 221 E HA -0.035 4.317 4.350 0.002 0.000 0.192 221 E C 2.021 178.409 176.600 -0.352 0.000 0.988 221 E CA 0.715 56.920 56.400 -0.325 0.000 0.834 221 E CB -0.042 29.475 29.700 -0.305 0.000 0.772 221 E HN 0.231 nan 8.360 nan 0.000 0.479 222 S N 1.383 116.727 115.700 -0.594 0.000 2.351 222 S HA -0.194 4.277 4.470 0.002 0.000 0.220 222 S C 1.914 176.352 174.600 -0.270 0.000 1.035 222 S CA 1.263 59.143 58.200 -0.533 0.000 1.031 222 S CB -0.173 62.524 63.200 -0.838 0.000 0.928 222 S HN 0.344 nan 8.310 nan 0.000 0.433 223 Q N 0.663 120.300 119.800 -0.272 0.000 2.096 223 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 223 Q C 2.465 178.280 176.000 -0.308 0.000 0.982 223 Q CA 1.440 57.129 55.803 -0.190 0.000 0.850 223 Q CB -0.398 28.247 28.738 -0.155 0.000 0.901 223 Q HN 0.594 nan 8.270 nan 0.000 0.422 224 A N 0.336 122.962 122.820 -0.324 0.000 1.902 224 A HA -0.210 4.112 4.320 0.002 0.000 0.217 224 A C 1.787 179.029 177.584 -0.570 0.000 1.181 224 A CA 1.274 53.048 52.037 -0.438 0.000 0.623 224 A CB -0.764 18.111 19.000 -0.208 0.000 0.818 224 A HN 0.444 nan 8.150 nan 0.000 0.443 225 Y N -1.930 118.143 120.300 -0.380 0.000 2.561 225 Y HA 0.198 4.750 4.550 0.002 0.000 0.291 225 Y C -0.207 175.641 175.900 -0.087 0.000 1.141 225 Y CA 0.066 58.043 58.100 -0.205 0.000 1.303 225 Y CB -0.210 38.200 38.460 -0.083 0.000 1.015 225 Y HN 0.405 nan 8.280 nan 0.000 0.547 226 Y N 0.000 120.307 120.300 0.012 0.000 2.660 226 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 226 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 226 Y CB 0.000 38.410 38.460 -0.082 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758