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 1b10_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPMMHFGND WEDRYYRENM NRYPNQVYYR PVDQYNNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDIK IMERVVEQMc TTQYQKESQA DATA SEQUENCE YYDG 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 125 L HA 0.000 4.416 4.340 0.127 0.000 0.249 125 L C 0.000 177.036 176.870 0.276 0.000 1.165 125 L CA 0.000 54.959 54.840 0.199 0.000 0.813 125 L CB 0.000 42.244 42.059 0.308 0.000 0.961 126 G N -1.717 107.221 108.800 0.230 0.000 3.509 126 G HA2 -0.136 3.859 3.960 0.059 0.000 0.220 126 G HA3 -0.136 3.943 3.960 0.200 0.000 0.220 126 G C -0.118 174.664 174.900 -0.197 0.000 0.951 126 G CA -0.307 44.845 45.100 0.086 0.000 0.844 126 G HN -0.296 8.104 8.290 0.183 0.000 0.568 127 G N -0.955 107.635 108.800 -0.351 0.000 2.925 127 G HA2 -0.158 3.703 3.960 -0.165 0.000 0.224 127 G HA3 -0.158 3.537 3.960 -0.442 0.000 0.224 127 G C -2.657 171.978 174.900 -0.442 0.000 1.015 127 G CA -0.134 44.733 45.100 -0.390 0.000 1.026 127 G HN -0.206 8.013 8.290 -0.118 0.000 0.608 128 Y N -1.541 118.804 120.300 0.076 0.000 2.587 128 Y HA 0.478 5.246 4.550 0.084 -0.168 0.337 128 Y C -0.780 175.147 175.900 0.045 0.000 1.065 128 Y CA -2.024 56.126 58.100 0.083 0.000 1.126 128 Y CB 3.101 41.632 38.460 0.118 0.000 1.279 128 Y HN -0.486 7.862 8.280 0.113 0.000 0.489 129 M N 0.717 120.389 119.600 0.122 0.000 2.206 129 M HA 0.160 4.579 4.480 -0.102 0.000 0.272 129 M C -1.405 174.628 176.300 -0.445 0.000 1.012 129 M CA -0.517 54.720 55.300 -0.105 0.000 0.986 129 M CB 4.078 36.674 32.600 -0.007 0.000 1.740 129 M HN 0.571 8.921 8.290 0.173 0.044 0.472 130 L N 6.532 127.358 121.223 -0.661 0.000 2.565 130 L HA -0.067 3.862 4.340 -0.990 -0.183 0.275 130 L C 0.359 176.897 176.870 -0.554 0.000 1.137 130 L CA 0.594 54.930 54.840 -0.840 0.000 0.915 130 L CB -0.296 41.184 42.059 -0.964 0.000 1.232 130 L HN 0.487 8.371 8.230 -0.576 0.000 0.473 131 G N 7.236 115.611 108.800 -0.707 0.000 2.464 131 G HA2 -0.090 3.709 3.960 -0.268 0.000 0.214 131 G HA3 -0.090 3.552 3.960 -0.530 0.000 0.214 131 G C -0.264 174.567 174.900 -0.116 0.000 1.218 131 G CA 0.723 45.567 45.100 -0.427 0.000 0.794 131 G HN 0.872 8.580 8.290 -0.970 0.000 0.542 132 S N -1.780 113.863 115.700 -0.095 0.000 2.567 132 S HA 0.105 4.544 4.470 -0.052 0.000 0.270 132 S C -1.926 172.652 174.600 -0.037 0.000 1.152 132 S CA -0.121 58.056 58.200 -0.039 0.000 0.835 132 S CB 2.059 65.272 63.200 0.022 0.000 1.115 132 S HN -0.333 7.885 8.310 -0.153 0.000 0.459 133 A N 2.408 125.215 122.820 -0.022 0.000 2.320 133 A HA 0.386 4.889 4.320 -0.008 -0.188 0.287 133 A C 0.621 178.215 177.584 0.016 0.000 1.181 133 A CA -0.885 51.150 52.037 -0.003 0.000 0.831 133 A CB 0.839 19.840 19.000 0.001 0.000 1.102 133 A HN 0.264 8.396 8.150 -0.030 0.000 0.513 134 M N 2.153 121.768 119.600 0.025 0.000 2.188 134 M HA 0.097 4.597 4.480 0.032 0.000 0.354 134 M C -0.335 175.995 176.300 0.050 0.000 1.342 134 M CA -0.441 54.880 55.300 0.036 0.000 1.117 134 M CB -0.574 32.045 32.600 0.032 0.000 1.670 134 M HN 0.195 8.498 8.290 0.021 0.000 0.466 135 S N 3.832 119.560 115.700 0.046 0.000 4.175 135 S HA -0.106 4.389 4.470 0.042 0.000 0.193 135 S C -0.503 174.139 174.600 0.070 0.000 1.373 135 S CA -0.242 57.987 58.200 0.048 0.000 0.908 135 S CB -0.826 62.395 63.200 0.036 0.000 1.547 135 S HN 0.542 8.875 8.310 0.038 0.000 0.440 136 R N 2.567 123.127 120.500 0.100 0.000 2.788 136 R HA -0.230 4.256 4.340 0.242 0.000 0.258 136 R C -1.219 175.205 176.300 0.207 0.000 0.895 136 R CA 0.154 56.355 56.100 0.169 0.000 0.702 136 R CB -2.375 27.981 30.300 0.092 0.000 1.661 136 R HN -0.277 8.017 8.270 0.089 0.030 0.520 137 P HA -0.278 4.176 4.420 0.057 0.000 0.217 137 P C -0.501 176.845 177.300 0.077 0.000 1.148 137 P CA 0.800 63.944 63.100 0.074 0.000 0.828 137 P CB 0.280 31.967 31.700 -0.022 0.000 0.783 138 M N -3.628 116.070 119.600 0.162 0.000 4.037 138 M HA -0.411 4.264 4.480 0.325 0.000 0.157 138 M C -1.285 175.029 176.300 0.024 0.000 1.531 138 M CA 0.794 56.193 55.300 0.165 0.000 1.094 138 M CB -2.410 30.291 32.600 0.169 0.000 1.345 138 M HN -0.096 8.353 8.290 0.327 0.037 0.203 139 M N 1.458 121.012 119.600 -0.077 0.000 2.755 139 M HA 0.282 4.743 4.480 -0.032 0.000 0.273 139 M C -1.957 174.290 176.300 -0.088 0.000 1.278 139 M CA -1.517 53.704 55.300 -0.131 0.000 0.819 139 M CB 4.134 36.549 32.600 -0.309 0.000 1.694 139 M HN -0.387 7.830 8.290 -0.122 0.000 0.460 140 H N -1.344 117.616 119.070 -0.184 0.000 2.609 140 H HA 0.573 5.358 4.556 0.062 -0.192 0.344 140 H C 0.863 176.091 175.328 -0.166 0.000 1.040 140 H CA -0.362 55.641 56.048 -0.075 0.000 1.216 140 H CB 2.420 32.168 29.762 -0.024 0.000 1.529 140 H HN 0.077 8.294 8.280 -0.104 0.000 0.519 141 F N 5.355 125.205 119.950 -0.166 0.000 2.259 141 F HA -0.194 4.278 4.527 -0.092 0.000 0.298 141 F C 1.008 176.764 175.800 -0.073 0.000 1.088 141 F CA 1.680 59.603 58.000 -0.128 0.000 1.358 141 F CB 0.447 39.331 39.000 -0.194 0.000 1.040 141 F HN 0.389 8.831 8.300 0.236 0.000 0.505 142 G N -4.180 104.722 108.800 0.170 0.000 2.218 142 G HA2 -0.384 3.712 3.960 0.227 0.000 0.216 142 G HA3 -0.384 3.628 3.960 0.086 0.000 0.216 142 G C -0.499 174.378 174.900 -0.037 0.000 0.994 142 G CA -0.102 45.074 45.100 0.126 0.000 0.637 142 G HN 0.274 8.642 8.290 0.161 0.019 0.505 143 N N -0.242 118.302 118.700 -0.260 0.000 2.476 143 N HA 0.182 4.354 4.740 -0.946 0.000 0.287 143 N C -1.597 173.455 175.510 -0.762 0.000 1.262 143 N CA -0.946 51.591 53.050 -0.856 0.000 0.980 143 N CB 1.202 38.953 38.487 -1.227 0.000 1.163 143 N HN -0.366 7.846 8.380 -0.119 0.096 0.592 144 D N -0.651 119.107 120.400 -1.069 0.000 2.856 144 D HA 0.056 4.507 4.640 -0.315 0.000 0.283 144 D C 1.436 177.496 176.300 -0.399 0.000 1.051 144 D CA 2.730 56.446 54.000 -0.472 0.000 0.965 144 D CB 0.787 41.503 40.800 -0.140 0.000 1.201 144 D HN 0.195 7.300 8.370 -2.108 0.000 0.474 145 W N -1.753 119.487 121.300 -0.099 0.000 2.425 145 W HA -0.003 4.608 4.660 -0.083 0.000 0.277 145 W C 1.710 178.129 176.519 -0.167 0.000 1.231 145 W CA 2.217 59.493 57.345 -0.115 0.000 1.248 145 W CB -0.725 28.668 29.460 -0.113 0.000 1.117 145 W HN -0.159 7.429 8.180 -0.987 0.000 0.568 146 E N 0.173 120.039 120.200 -0.557 0.000 2.060 146 E HA -0.348 3.775 4.350 -0.378 0.000 0.189 146 E C 1.400 177.416 176.600 -0.974 0.000 0.974 146 E CA 3.326 59.228 56.400 -0.829 0.000 0.808 146 E CB -0.058 28.872 29.700 -1.282 0.000 0.768 146 E HN -0.217 7.353 8.360 -1.256 0.037 0.453 147 D N -0.451 119.503 120.400 -0.744 0.000 2.133 147 D HA -0.355 4.424 4.640 0.233 0.000 0.192 147 D C 1.985 178.339 176.300 0.090 0.000 1.001 147 D CA 3.493 57.402 54.000 -0.151 0.000 0.844 147 D CB -0.017 40.629 40.800 -0.257 0.000 0.944 147 D HN 0.243 8.135 8.370 -0.797 0.000 0.447 148 R N -2.203 118.298 120.500 0.001 0.000 2.075 148 R HA -0.248 4.136 4.340 0.072 0.000 0.232 148 R C 2.030 178.427 176.300 0.160 0.000 1.126 148 R CA 2.805 58.951 56.100 0.076 0.000 0.963 148 R CB -1.108 29.226 30.300 0.057 0.000 0.858 148 R HN -0.201 7.981 8.270 -0.119 0.018 0.435 149 Y N -0.036 120.279 120.300 0.024 0.000 2.242 149 Y HA -0.337 4.255 4.550 0.069 0.000 0.291 149 Y C 1.303 177.350 175.900 0.246 0.000 1.137 149 Y CA 1.188 59.352 58.100 0.107 0.000 1.181 149 Y CB -0.318 38.212 38.460 0.117 0.000 0.989 149 Y HN -0.896 7.415 8.280 0.199 0.088 0.527 150 Y N 0.218 120.656 120.300 0.230 0.000 2.030 150 Y HA -0.535 4.295 4.550 0.468 0.000 0.274 150 Y C 1.265 177.255 175.900 0.150 0.000 1.153 150 Y CA 3.490 61.767 58.100 0.295 0.000 1.115 150 Y CB 0.058 38.752 38.460 0.390 0.000 0.969 150 Y HN -0.208 8.299 8.280 0.379 0.000 0.488 151 R N -2.732 117.475 120.500 -0.488 0.000 2.346 151 R HA -0.113 3.659 4.340 -0.947 0.000 0.199 151 R C 0.985 177.122 176.300 -0.271 0.000 1.015 151 R CA 1.549 57.310 56.100 -0.565 0.000 1.058 151 R CB -0.439 29.692 30.300 -0.281 0.000 0.921 151 R HN -0.622 7.642 8.270 -0.010 0.000 0.475 152 E N -2.705 117.380 120.200 -0.191 0.000 2.447 152 E HA 0.115 4.390 4.350 -0.124 0.000 0.204 152 E C -0.393 176.055 176.600 -0.254 0.000 0.977 152 E CA 0.887 57.200 56.400 -0.144 0.000 0.950 152 E CB 1.170 30.860 29.700 -0.016 0.000 0.975 152 E HN -0.310 7.798 8.360 -0.138 0.169 0.496 153 N N -2.745 115.697 118.700 -0.431 0.000 2.067 153 N HA 0.312 4.724 4.740 -0.546 0.000 0.227 153 N C 1.708 176.707 175.510 -0.851 0.000 1.348 153 N CA 0.397 52.986 53.050 -0.768 0.000 0.879 153 N CB 2.957 40.695 38.487 -1.247 0.000 1.109 153 N HN -0.277 7.756 8.380 -0.381 0.118 0.501 154 M N 0.653 120.012 119.600 -0.402 0.000 2.255 154 M HA -0.417 4.227 4.480 0.273 0.000 0.259 154 M C 0.207 176.465 176.300 -0.070 0.000 1.071 154 M CA 4.197 59.456 55.300 -0.068 0.000 1.074 154 M CB -0.331 32.151 32.600 -0.197 0.000 1.384 154 M HN 0.239 8.205 8.290 -0.375 0.099 0.415 155 N N -1.550 117.058 118.700 -0.152 0.000 2.142 155 N HA -0.183 4.532 4.740 -0.043 0.000 0.186 155 N C 1.010 176.484 175.510 -0.060 0.000 1.023 155 N CA 2.138 55.136 53.050 -0.086 0.000 0.852 155 N CB 0.012 38.440 38.487 -0.098 0.000 0.998 155 N HN 0.181 8.393 8.380 -0.224 0.034 0.424 156 R N -2.994 117.426 120.500 -0.134 0.000 2.090 156 R HA -0.142 4.197 4.340 -0.001 0.000 0.228 156 R C 0.754 177.093 176.300 0.064 0.000 1.110 156 R CA 1.493 57.552 56.100 -0.068 0.000 0.973 156 R CB 0.179 30.388 30.300 -0.152 0.000 0.869 156 R HN -0.553 7.568 8.270 -0.248 0.000 0.440 157 Y N -0.367 119.935 120.300 0.002 0.000 2.457 157 Y HA -0.114 4.447 4.550 0.018 0.000 0.341 157 Y C -1.907 173.928 175.900 -0.108 0.000 1.240 157 Y CA -2.209 55.880 58.100 -0.019 0.000 1.437 157 Y CB -0.937 37.509 38.460 -0.023 0.000 1.328 157 Y HN -0.496 7.609 8.280 -0.139 0.092 0.588 158 P HA 0.003 4.039 4.420 -0.639 0.000 0.265 158 P C -1.714 175.490 177.300 -0.160 0.000 1.222 158 P CA 0.314 63.096 63.100 -0.529 0.000 0.767 158 P CB 0.235 31.413 31.700 -0.870 0.000 0.801 159 N N 0.140 118.791 118.700 -0.082 0.000 2.377 159 N HA 0.011 4.759 4.740 0.013 0.000 0.259 159 N C -1.670 173.835 175.510 -0.008 0.000 1.332 159 N CA -0.443 52.610 53.050 0.005 0.000 0.877 159 N CB 0.947 39.476 38.487 0.070 0.000 1.299 159 N HN -0.007 8.303 8.380 -0.117 0.000 0.501 160 Q N -2.391 117.387 119.800 -0.037 0.000 2.668 160 Q HA 0.636 5.112 4.340 -0.025 -0.151 0.298 160 Q C -1.462 174.527 176.000 -0.018 0.000 1.071 160 Q CA -1.602 54.181 55.803 -0.032 0.000 0.789 160 Q CB 4.170 32.881 28.738 -0.046 0.000 1.497 160 Q HN -0.634 7.525 8.270 -0.075 0.067 0.460 161 V N -3.984 115.900 119.914 -0.050 0.000 2.777 161 V HA 0.347 4.520 4.120 0.089 0.000 0.306 161 V C -2.771 173.193 176.094 -0.216 0.000 1.112 161 V CA -1.488 60.806 62.300 -0.010 0.000 0.917 161 V CB 3.525 35.385 31.823 0.062 0.000 1.018 161 V HN -0.039 8.070 8.190 -0.134 0.000 0.426 162 Y N 7.350 127.490 120.300 -0.268 0.000 2.320 162 Y HA 0.212 4.600 4.550 -0.366 -0.057 0.334 162 Y C -0.936 174.827 175.900 -0.229 0.000 1.055 162 Y CA -0.763 57.158 58.100 -0.298 0.000 1.143 162 Y CB 1.102 39.441 38.460 -0.201 0.000 1.193 162 Y HN 0.715 9.127 8.280 0.221 0.000 0.477 163 Y N -3.052 117.292 120.300 0.073 0.000 2.670 163 Y HA 0.443 4.945 4.550 -0.081 0.000 0.334 163 Y C -1.247 174.695 175.900 0.069 0.000 1.185 163 Y CA -2.950 55.116 58.100 -0.058 0.000 1.053 163 Y CB 1.483 39.756 38.460 -0.312 0.000 1.298 163 Y HN 1.008 8.909 8.280 -0.431 0.120 0.459 164 R N 0.091 120.725 120.500 0.223 0.000 2.738 164 R HA 0.320 4.895 4.340 0.132 -0.156 0.275 164 R C -1.217 175.289 176.300 0.343 0.000 1.121 164 R CA -2.531 53.693 56.100 0.206 0.000 1.207 164 R CB -0.923 29.521 30.300 0.239 0.000 1.141 164 R HN 0.229 8.443 8.270 -0.093 0.000 0.571 165 P HA 0.089 4.637 4.420 0.213 0.000 0.279 165 P C 0.644 178.139 177.300 0.325 0.000 1.239 165 P CA -1.115 62.139 63.100 0.258 0.000 0.789 165 P CB 1.079 32.890 31.700 0.184 0.000 0.933 166 V N -2.522 117.402 119.914 0.016 0.000 2.982 166 V HA -0.398 3.568 4.120 -0.256 0.000 0.265 166 V C 0.901 177.002 176.094 0.011 0.000 1.122 166 V CA 1.423 63.537 62.300 -0.310 0.000 1.143 166 V CB -1.164 30.000 31.823 -1.097 0.000 0.726 166 V HN 0.360 8.478 8.190 -0.120 0.000 0.507 167 D N -1.567 118.930 120.400 0.162 0.000 2.311 167 D HA -0.226 4.633 4.640 0.365 0.000 0.212 167 D C 0.293 176.705 176.300 0.186 0.000 0.972 167 D CA 2.237 56.386 54.000 0.249 0.000 0.887 167 D CB -0.081 40.864 40.800 0.240 0.000 0.915 167 D HN 0.292 8.677 8.370 0.162 0.082 0.497 168 Q N -3.411 116.506 119.800 0.196 0.000 2.141 168 Q HA 0.164 4.514 4.340 0.017 0.000 0.248 168 Q C -0.875 175.022 176.000 -0.172 0.000 0.834 168 Q CA -0.624 55.180 55.803 0.002 0.000 1.096 168 Q CB 0.847 29.532 28.738 -0.088 0.000 1.189 168 Q HN -0.473 7.923 8.270 0.381 0.103 0.471 169 Y N -0.666 119.679 120.300 0.075 0.000 2.693 169 Y HA 0.087 4.711 4.550 0.124 0.000 0.331 169 Y C -1.783 174.146 175.900 0.048 0.000 1.092 169 Y CA -0.917 57.253 58.100 0.115 0.000 1.131 169 Y CB 2.320 40.933 38.460 0.255 0.000 1.318 169 Y HN -0.340 8.022 8.280 0.261 0.075 0.510 170 N N -1.612 117.248 118.700 0.266 0.000 1.952 170 N HA -0.013 4.774 4.740 0.078 0.000 0.228 170 N C -1.355 174.192 175.510 0.063 0.000 1.398 170 N CA -0.043 53.080 53.050 0.122 0.000 0.817 170 N CB 1.732 40.248 38.487 0.049 0.000 1.101 170 N HN 0.253 8.846 8.380 0.354 0.000 0.498 171 N N -0.911 117.809 118.700 0.034 0.000 2.284 171 N HA 0.140 4.681 4.740 -0.332 0.000 0.289 171 N C -0.655 174.554 175.510 -0.502 0.000 1.179 171 N CA -1.543 51.375 53.050 -0.220 0.000 0.774 171 N CB 2.242 40.683 38.487 -0.077 0.000 1.548 171 N HN -0.654 7.859 8.380 0.222 0.000 0.473 172 Q N 1.850 121.210 119.800 -0.732 0.000 2.008 172 Q HA -0.300 3.087 4.340 -1.589 0.000 0.196 172 Q C 0.989 176.854 176.000 -0.225 0.000 0.973 172 Q CA 4.289 59.584 55.803 -0.847 0.000 0.826 172 Q CB 0.533 28.872 28.738 -0.666 0.000 0.894 172 Q HN 0.521 8.479 8.270 -0.520 0.000 0.439 173 N N -1.507 117.124 118.700 -0.115 0.000 2.149 173 N HA -0.412 4.335 4.740 0.011 0.000 0.188 173 N C 1.272 176.857 175.510 0.126 0.000 1.019 173 N CA 3.488 56.542 53.050 0.007 0.000 0.857 173 N CB -0.682 37.797 38.487 -0.012 0.000 0.997 173 N HN 0.262 8.545 8.380 -0.162 0.000 0.426 174 N N -0.956 117.844 118.700 0.167 0.000 2.207 174 N HA -0.201 4.713 4.740 0.290 0.000 0.182 174 N C 1.891 177.690 175.510 0.481 0.000 1.020 174 N CA 2.623 55.860 53.050 0.310 0.000 0.858 174 N CB -0.873 37.763 38.487 0.248 0.000 0.991 174 N HN 0.109 8.551 8.380 0.103 0.000 0.427 175 F N 3.507 123.527 119.950 0.117 0.000 2.095 175 F HA -0.260 3.992 4.527 -0.458 0.000 0.298 175 F C 1.588 177.349 175.800 -0.066 0.000 1.104 175 F CA 3.254 61.086 58.000 -0.281 0.000 1.232 175 F CB 0.025 38.726 39.000 -0.499 0.000 0.987 175 F HN -0.889 7.627 8.300 0.361 0.000 0.475 176 V N -1.393 118.741 119.914 0.366 0.000 2.469 176 V HA -0.600 3.668 4.120 0.247 0.000 0.251 176 V C 1.252 177.377 176.094 0.051 0.000 1.064 176 V CA 5.105 67.533 62.300 0.214 0.000 1.066 176 V CB -0.936 30.994 31.823 0.179 0.000 0.667 176 V HN 0.732 9.067 8.190 0.419 0.106 0.461 177 H N 0.665 119.766 119.070 0.052 0.000 2.357 177 H HA -0.336 4.229 4.556 0.014 0.000 0.301 177 H C 1.744 177.074 175.328 0.004 0.000 1.082 177 H CA 3.704 59.770 56.048 0.029 0.000 1.342 177 H CB -0.339 29.454 29.762 0.052 0.000 1.389 177 H HN -0.337 7.968 8.280 0.264 0.133 0.511 178 D N 0.772 120.689 120.400 -0.805 0.000 2.097 178 D HA -0.307 3.946 4.640 -0.645 0.000 0.195 178 D C 1.417 177.508 176.300 -0.349 0.000 0.989 178 D CA 3.976 57.667 54.000 -0.514 0.000 0.827 178 D CB -0.049 40.691 40.800 -0.098 0.000 0.966 178 D HN -0.513 7.669 8.370 -0.314 0.000 0.456 179 c N 1.500 119.911 118.600 -0.316 0.000 2.418 179 c HA -0.099 4.495 4.570 -0.206 -0.147 0.280 179 c C 2.683 176.690 174.090 -0.139 0.000 1.223 179 c CA 3.357 59.556 56.329 -0.218 0.000 1.736 179 c CB -1.264 41.139 42.510 -0.179 0.000 2.056 179 c HN 0.432 8.342 8.230 -0.352 0.109 0.459 180 V N -0.558 119.285 119.914 -0.119 0.000 2.515 180 V HA -0.394 3.677 4.120 -0.082 0.000 0.250 180 V C 1.779 177.770 176.094 -0.171 0.000 1.058 180 V CA 3.216 65.449 62.300 -0.111 0.000 1.064 180 V CB -1.752 30.024 31.823 -0.078 0.000 0.675 180 V HN 0.559 8.688 8.190 -0.102 0.000 0.461 181 N N 1.374 119.941 118.700 -0.222 0.000 2.013 181 N HA -0.382 4.241 4.740 -0.196 0.000 0.195 181 N C 1.786 177.113 175.510 -0.305 0.000 1.051 181 N CA 3.457 56.359 53.050 -0.246 0.000 0.851 181 N CB -0.008 38.310 38.487 -0.281 0.000 1.044 181 N HN -0.708 7.509 8.380 -0.249 0.014 0.422 182 I N -0.754 119.572 120.570 -0.408 0.000 2.286 182 I HA -0.357 3.504 4.170 -0.515 0.000 0.248 182 I C 1.189 176.974 176.117 -0.554 0.000 1.115 182 I CA 2.375 63.340 61.300 -0.560 0.000 1.392 182 I CB -0.187 37.223 38.000 -0.982 0.000 1.065 182 I HN 0.218 8.184 8.210 -0.407 0.000 0.418 183 T N 2.755 117.089 114.554 -0.367 0.000 2.544 183 T HA -0.508 3.596 4.350 -0.409 0.000 0.264 183 T C 2.220 176.727 174.700 -0.321 0.000 1.096 183 T CA 5.665 67.597 62.100 -0.280 0.000 1.181 183 T CB -0.529 68.312 68.868 -0.045 0.000 0.864 183 T HN -0.186 7.910 8.240 -0.240 0.000 0.415 184 I N 0.614 121.035 120.570 -0.248 0.000 2.315 184 I HA -0.543 3.506 4.170 -0.202 0.000 0.248 184 I C 1.865 177.832 176.117 -0.251 0.000 1.117 184 I CA 4.229 65.386 61.300 -0.237 0.000 1.404 184 I CB -0.371 37.486 38.000 -0.237 0.000 1.071 184 I HN -0.076 7.999 8.210 -0.224 0.000 0.419 185 K N 1.645 121.885 120.400 -0.268 0.000 2.020 185 K HA -0.423 3.790 4.320 -0.180 0.000 0.212 185 K C 2.403 178.862 176.600 -0.235 0.000 1.050 185 K CA 3.577 59.725 56.287 -0.232 0.000 0.929 185 K CB -0.240 32.115 32.500 -0.241 0.000 0.714 185 K HN 0.388 8.355 8.250 -0.288 0.110 0.443 186 Q N -3.418 116.169 119.800 -0.356 0.000 2.124 186 Q HA -0.285 3.910 4.340 -0.241 0.000 0.202 186 Q C 2.670 178.547 176.000 -0.205 0.000 0.977 186 Q CA 2.650 58.251 55.803 -0.336 0.000 0.850 186 Q CB -0.582 27.753 28.738 -0.671 0.000 0.901 186 Q HN 0.067 8.040 8.270 -0.495 0.000 0.429 187 H N 0.245 119.159 119.070 -0.260 0.000 2.343 187 H HA -0.240 4.268 4.556 -0.081 0.000 0.303 187 H C 1.862 177.137 175.328 -0.087 0.000 1.068 187 H CA 4.482 60.446 56.048 -0.139 0.000 1.359 187 H CB 0.389 30.072 29.762 -0.130 0.000 1.402 187 H HN -0.308 7.737 8.280 -0.157 0.141 0.515 188 T N 1.631 116.139 114.554 -0.078 0.000 2.635 188 T HA -0.417 3.917 4.350 -0.026 0.000 0.267 188 T C 1.782 176.576 174.700 0.157 0.000 1.040 188 T CA 4.438 66.491 62.100 -0.079 0.000 1.156 188 T CB -0.926 67.690 68.868 -0.421 0.000 0.863 188 T HN 0.441 8.500 8.240 -0.119 0.110 0.430 189 V N 2.136 122.070 119.914 0.033 0.000 2.219 189 V HA -0.528 3.633 4.120 0.068 0.000 0.248 189 V C 1.924 178.015 176.094 -0.006 0.000 1.053 189 V CA 4.742 67.056 62.300 0.024 0.000 1.009 189 V CB -0.601 31.208 31.823 -0.023 0.000 0.636 189 V HN -0.608 7.560 8.190 -0.035 0.000 0.445 190 T N 1.382 115.891 114.554 -0.075 0.000 2.643 190 T HA -0.272 4.042 4.350 -0.060 0.000 0.264 190 T C 2.588 177.222 174.700 -0.110 0.000 1.045 190 T CA 4.595 66.635 62.100 -0.100 0.000 1.155 190 T CB -0.417 68.369 68.868 -0.138 0.000 0.863 190 T HN -0.050 8.129 8.240 -0.101 0.000 0.420 191 T N 2.494 116.929 114.554 -0.199 0.000 2.737 191 T HA -0.332 3.938 4.350 -0.134 0.000 0.269 191 T C 1.900 176.607 174.700 0.011 0.000 1.040 191 T CA 4.682 66.704 62.100 -0.130 0.000 1.142 191 T CB -0.316 68.446 68.868 -0.176 0.000 0.861 191 T HN 0.512 8.462 8.240 -0.294 0.113 0.456 192 T N 2.696 117.292 114.554 0.069 0.000 2.684 192 T HA -0.243 4.253 4.350 0.052 -0.115 0.267 192 T C 2.487 177.195 174.700 0.013 0.000 1.036 192 T CA 4.439 66.573 62.100 0.058 0.000 1.148 192 T CB -0.337 68.578 68.868 0.078 0.000 0.863 192 T HN -0.321 7.965 8.240 0.092 0.009 0.436 193 T N 1.078 115.634 114.554 0.003 0.000 2.833 193 T HA -0.291 4.056 4.350 -0.004 0.000 0.269 193 T C 1.652 176.347 174.700 -0.009 0.000 1.054 193 T CA 3.239 65.335 62.100 -0.006 0.000 1.135 193 T CB -0.265 68.598 68.868 -0.009 0.000 0.869 193 T HN -0.339 7.904 8.240 0.005 0.000 0.466 194 K N 0.053 120.444 120.400 -0.015 0.000 2.211 194 K HA -0.201 4.113 4.320 -0.011 0.000 0.203 194 K C 1.011 177.609 176.600 -0.003 0.000 1.050 194 K CA 1.304 57.584 56.287 -0.012 0.000 0.945 194 K CB 0.400 32.887 32.500 -0.022 0.000 0.732 194 K HN -0.019 8.117 8.250 -0.023 0.100 0.451 195 G N -4.676 104.125 108.800 0.001 0.000 3.254 195 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.219 195 G HA3 -0.188 3.774 3.960 0.004 0.000 0.219 195 G C -0.759 174.147 174.900 0.009 0.000 0.964 195 G CA -0.355 44.747 45.100 0.003 0.000 0.823 195 G HN -0.402 7.738 8.290 0.002 0.152 0.579 196 E N 1.637 121.853 120.200 0.027 0.000 2.312 196 E HA 0.124 4.498 4.350 0.039 0.000 0.259 196 E C -1.436 175.162 176.600 -0.004 0.000 1.122 196 E CA -0.602 55.828 56.400 0.050 0.000 0.922 196 E CB 1.574 31.352 29.700 0.131 0.000 1.109 196 E HN -0.185 8.098 8.360 0.032 0.096 0.442 197 N N 0.803 119.493 118.700 -0.018 0.000 2.710 197 N HA 0.151 4.669 4.740 -0.370 0.000 0.244 197 N C -1.230 174.221 175.510 -0.098 0.000 1.321 197 N CA -0.305 52.646 53.050 -0.165 0.000 0.758 197 N CB 0.219 38.635 38.487 -0.118 0.000 1.284 197 N HN 0.173 8.588 8.380 0.059 0.000 0.530 198 F N -0.091 119.927 119.950 0.114 0.000 2.435 198 F HA 0.268 5.077 4.527 0.201 -0.161 0.316 198 F C -0.724 175.147 175.800 0.118 0.000 1.220 198 F CA -1.290 56.797 58.000 0.146 0.000 1.241 198 F CB 0.741 39.821 39.000 0.133 0.000 1.234 198 F HN -0.311 7.612 8.300 -0.629 0.000 0.569 199 T N -5.045 109.716 114.554 0.344 0.000 2.865 199 T HA 0.301 4.722 4.350 0.119 0.000 0.294 199 T C 0.300 175.177 174.700 0.295 0.000 1.119 199 T CA -1.668 60.570 62.100 0.230 0.000 1.007 199 T CB 3.387 72.363 68.868 0.180 0.000 1.225 199 T HN -0.844 7.792 8.240 0.483 -0.107 0.515 200 E N -0.093 120.223 120.200 0.194 0.000 2.284 200 E HA -0.369 4.078 4.350 0.161 0.000 0.200 200 E C 1.502 178.194 176.600 0.152 0.000 1.008 200 E CA 3.576 60.068 56.400 0.153 0.000 0.829 200 E CB -0.752 29.006 29.700 0.096 0.000 0.744 200 E HN 0.609 9.055 8.360 0.143 0.000 0.491 201 T N -0.425 114.238 114.554 0.182 0.000 2.698 201 T HA -0.242 4.215 4.350 0.178 0.000 0.260 201 T C 1.374 176.275 174.700 0.335 0.000 1.044 201 T CA 3.729 65.967 62.100 0.231 0.000 1.149 201 T CB -0.542 68.427 68.868 0.168 0.000 0.864 201 T HN -0.841 7.459 8.240 0.186 0.052 0.419 202 D N 3.630 124.281 120.400 0.418 0.000 2.144 202 D HA -0.250 4.444 4.640 0.090 0.000 0.199 202 D C 2.376 178.640 176.300 -0.061 0.000 0.984 202 D CA 3.513 57.639 54.000 0.209 0.000 0.834 202 D CB -0.251 40.792 40.800 0.405 0.000 0.955 202 D HN -0.577 7.947 8.370 0.410 0.092 0.465 203 I N 0.385 120.997 120.570 0.071 0.000 2.076 203 I HA -0.454 3.630 4.170 -0.143 0.000 0.237 203 I C 1.668 177.778 176.117 -0.011 0.000 1.059 203 I CA 2.223 63.510 61.300 -0.021 0.000 1.317 203 I CB -1.185 36.847 38.000 0.053 0.000 1.037 203 I HN 0.732 8.951 8.210 0.213 0.119 0.398 204 K N -0.940 119.504 120.400 0.073 0.000 2.280 204 K HA -0.311 4.056 4.320 0.077 0.000 0.202 204 K C 3.075 179.777 176.600 0.170 0.000 1.047 204 K CA 3.029 59.383 56.287 0.111 0.000 0.942 204 K CB -0.164 32.423 32.500 0.146 0.000 0.739 204 K HN -0.442 7.757 8.250 0.108 0.115 0.457 205 I N 0.268 120.910 120.570 0.121 0.000 2.072 205 I HA -0.486 4.005 4.170 0.535 0.000 0.235 205 I C 1.752 177.862 176.117 -0.013 0.000 1.058 205 I CA 2.361 63.751 61.300 0.150 0.000 1.320 205 I CB -1.026 36.919 38.000 -0.091 0.000 1.047 205 I HN 0.057 8.221 8.210 0.083 0.095 0.397 206 M N 0.061 119.499 119.600 -0.271 0.000 2.352 206 M HA -0.573 3.757 4.480 -0.248 0.000 0.260 206 M C 2.623 178.837 176.300 -0.144 0.000 1.068 206 M CA 4.489 59.633 55.300 -0.261 0.000 1.082 206 M CB -0.112 32.293 32.600 -0.325 0.000 1.262 206 M HN 0.254 8.305 8.290 -0.398 0.000 0.444 207 E N -3.055 117.078 120.200 -0.111 0.000 2.236 207 E HA -0.447 3.854 4.350 -0.082 0.000 0.205 207 E C 3.001 179.567 176.600 -0.057 0.000 1.028 207 E CA 3.310 59.669 56.400 -0.068 0.000 0.827 207 E CB -0.726 28.956 29.700 -0.030 0.000 0.735 207 E HN 0.215 8.503 8.360 -0.120 0.000 0.470 208 R N -2.122 118.347 120.500 -0.051 0.000 2.052 208 R HA -0.153 4.120 4.340 -0.112 0.000 0.226 208 R C 1.965 178.129 176.300 -0.227 0.000 1.145 208 R CA 2.618 58.631 56.100 -0.146 0.000 0.952 208 R CB 0.007 30.166 30.300 -0.234 0.000 0.847 208 R HN -0.114 7.985 8.270 -0.006 0.167 0.431 209 V N 0.849 120.620 119.914 -0.239 0.000 2.343 209 V HA -0.199 3.720 4.120 -0.334 0.000 0.247 209 V C 2.897 178.908 176.094 -0.138 0.000 1.051 209 V CA 3.132 65.286 62.300 -0.243 0.000 1.036 209 V CB -0.914 30.797 31.823 -0.187 0.000 0.654 209 V HN -0.222 7.868 8.190 -0.167 0.000 0.451 210 V N 0.548 120.400 119.914 -0.103 0.000 2.427 210 V HA -0.327 3.770 4.120 -0.038 0.000 0.248 210 V C 1.421 177.495 176.094 -0.034 0.000 1.051 210 V CA 3.091 65.355 62.300 -0.060 0.000 1.048 210 V CB -0.439 31.339 31.823 -0.076 0.000 0.666 210 V HN 0.683 8.683 8.190 -0.116 0.121 0.456 211 E N 0.199 120.369 120.200 -0.051 0.000 2.072 211 E HA -0.399 3.955 4.350 0.006 0.000 0.191 211 E C 2.100 178.685 176.600 -0.026 0.000 0.985 211 E CA 3.425 59.810 56.400 -0.025 0.000 0.801 211 E CB -0.181 29.499 29.700 -0.034 0.000 0.750 211 E HN -0.614 7.626 8.360 -0.076 0.075 0.452 212 Q N -1.421 118.335 119.800 -0.073 0.000 2.167 212 Q HA -0.230 4.072 4.340 -0.063 0.000 0.202 212 Q C 2.819 178.797 176.000 -0.036 0.000 0.970 212 Q CA 2.332 58.089 55.803 -0.077 0.000 0.855 212 Q CB -0.405 28.248 28.738 -0.141 0.000 0.911 212 Q HN -0.006 8.197 8.270 -0.112 0.000 0.438 213 M N -0.432 119.157 119.600 -0.020 0.000 2.334 213 M HA -0.153 4.342 4.480 0.024 0.000 0.266 213 M C 2.258 178.624 176.300 0.110 0.000 1.082 213 M CA 1.326 56.644 55.300 0.031 0.000 1.141 213 M CB -1.058 31.553 32.600 0.019 0.000 1.380 213 M HN 0.222 8.485 8.290 -0.045 0.000 0.440 214 c N 2.333 121.013 118.600 0.132 0.000 2.442 214 c HA -0.327 4.467 4.570 0.374 0.000 0.279 214 c C 2.766 176.991 174.090 0.225 0.000 1.237 214 c CA 4.673 61.148 56.329 0.244 0.000 1.722 214 c CB -2.113 40.513 42.510 0.193 0.000 2.056 214 c HN 0.879 9.038 8.230 0.075 0.116 0.469 215 T N 0.326 114.949 114.554 0.116 0.000 2.665 215 T HA -0.387 3.980 4.350 0.028 0.000 0.268 215 T C 1.917 176.636 174.700 0.032 0.000 1.035 215 T CA 5.180 67.302 62.100 0.037 0.000 1.151 215 T CB -0.299 68.553 68.868 -0.028 0.000 0.862 215 T HN 0.407 8.696 8.240 0.083 0.000 0.438 216 T N 3.425 117.999 114.554 0.033 0.000 2.777 216 T HA -0.290 4.062 4.350 0.003 0.000 0.266 216 T C 1.817 176.541 174.700 0.040 0.000 1.040 216 T CA 5.036 67.150 62.100 0.023 0.000 1.141 216 T CB -0.473 68.403 68.868 0.013 0.000 0.868 216 T HN -0.050 8.095 8.240 0.031 0.114 0.444 217 Q N 1.175 121.024 119.800 0.082 0.000 2.167 217 Q HA -0.270 4.104 4.340 0.057 0.000 0.202 217 Q C 1.919 177.852 176.000 -0.112 0.000 0.970 217 Q CA 2.519 58.361 55.803 0.065 0.000 0.855 217 Q CB -0.695 28.207 28.738 0.273 0.000 0.911 217 Q HN 0.570 8.792 8.270 0.123 0.122 0.438 218 Y N 2.533 122.658 120.300 -0.293 0.000 2.114 218 Y HA -0.563 3.490 4.550 -0.829 0.000 0.282 218 Y C 1.852 177.547 175.900 -0.341 0.000 1.165 218 Y CA 4.343 62.114 58.100 -0.548 0.000 1.148 218 Y CB -0.279 37.811 38.460 -0.617 0.000 0.972 218 Y HN 0.666 8.983 8.280 0.062 0.000 0.504 219 Q N -1.783 118.054 119.800 0.060 0.000 2.061 219 Q HA -0.465 3.909 4.340 0.058 0.000 0.204 219 Q C 2.606 178.596 176.000 -0.016 0.000 0.984 219 Q CA 3.371 59.189 55.803 0.025 0.000 0.846 219 Q CB -0.221 28.519 28.738 0.003 0.000 0.902 219 Q HN -0.299 7.925 8.270 0.056 0.079 0.421 220 K N -0.643 119.741 120.400 -0.027 0.000 2.002 220 K HA -0.265 4.061 4.320 0.009 0.000 0.209 220 K C 2.984 179.560 176.600 -0.041 0.000 1.048 220 K CA 2.295 58.573 56.287 -0.014 0.000 0.930 220 K CB -0.893 31.615 32.500 0.013 0.000 0.714 220 K HN -0.109 8.068 8.250 -0.018 0.062 0.438 221 E N -0.967 119.151 120.200 -0.137 0.000 2.204 221 E HA -0.227 4.073 4.350 -0.083 0.000 0.194 221 E C 2.753 179.254 176.600 -0.165 0.000 0.989 221 E CA 2.579 58.866 56.400 -0.189 0.000 0.824 221 E CB -0.524 28.923 29.700 -0.422 0.000 0.756 221 E HN 0.398 8.533 8.360 -0.184 0.115 0.477 222 S N 0.456 116.038 115.700 -0.197 0.000 2.377 222 S HA -0.245 4.131 4.470 -0.157 0.000 0.223 222 S C 1.920 176.569 174.600 0.082 0.000 1.030 222 S CA 2.846 60.984 58.200 -0.103 0.000 0.970 222 S CB -0.267 62.880 63.200 -0.088 0.000 0.830 222 S HN 0.272 8.308 8.310 -0.255 0.120 0.473 223 Q N 1.672 121.517 119.800 0.073 0.000 2.152 223 Q HA -0.352 4.140 4.340 0.254 0.000 0.206 223 Q C 2.342 178.456 176.000 0.190 0.000 0.985 223 Q CA 3.204 59.106 55.803 0.167 0.000 0.863 223 Q CB 0.012 28.814 28.738 0.107 0.000 0.904 223 Q HN 0.230 8.401 8.270 0.017 0.109 0.422 224 A N -3.053 119.831 122.820 0.106 0.000 2.119 224 A HA -0.022 4.542 4.320 0.049 -0.215 0.216 224 A C 0.799 178.441 177.584 0.096 0.000 1.152 224 A CA 1.353 53.434 52.037 0.073 0.000 0.708 224 A CB -0.387 18.637 19.000 0.040 0.000 0.805 224 A HN 0.032 8.113 8.150 0.062 0.106 0.460 225 Y N -0.576 119.724 120.300 -0.000 0.000 2.153 225 Y HA -0.394 4.147 4.550 -0.014 0.000 0.289 225 Y C 1.735 177.674 175.900 0.066 0.000 1.127 225 Y CA 3.261 61.365 58.100 0.006 0.000 1.131 225 Y CB 0.477 38.920 38.460 -0.028 0.000 0.995 225 Y HN -0.486 7.772 8.280 0.229 0.159 0.505 226 Y N -1.528 118.878 120.300 0.176 0.000 2.352 226 Y HA -0.285 4.303 4.550 0.063 0.000 0.292 226 Y C -0.483 175.423 175.900 0.010 0.000 1.136 226 Y CA 1.804 59.952 58.100 0.079 0.000 1.227 226 Y CB 0.579 39.095 38.460 0.094 0.000 0.991 226 Y HN -0.427 8.143 8.280 0.483 0.000 0.545 227 D N 0.111 120.470 120.400 -0.067 0.000 2.980 227 D HA -0.346 4.408 4.640 -0.017 -0.125 0.218 227 D C 0.145 176.266 176.300 -0.299 0.000 1.225 227 D CA 1.015 54.934 54.000 -0.135 0.000 0.804 227 D CB -0.667 40.067 40.800 -0.111 0.000 0.906 227 D HN -0.478 7.822 8.370 0.125 0.145 0.396 228 G N 0.000 108.711 108.800 -0.148 0.000 5.446 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 4.129 3.960 0.282 0.000 0.244 228 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 228 G HN 0.000 8.346 8.290 0.093 0.000 0.925