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 1dwz_9_A DATA FIRST_RESID 124 DATA SEQUENCE GLGGYMLGSA MSRPLIHFGS DYEDRYYREN MHRYPNQVYY RPVDQYSNQN DATA SEQUENCE NFVHDcVNIT VKEHTVTTTT KGENFTETDI KMMERVVEQM cITQYQRESQ DATA SEQUENCE AYYQ 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 124 G C 0.000 174.915 174.900 0.025 0.000 0.946 124 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 125 L N 1.093 122.245 121.223 -0.117 0.000 2.610 125 L HA 0.102 4.356 4.340 -0.144 0.000 0.232 125 L C 1.737 178.682 176.870 0.125 0.000 1.149 125 L CA 1.158 55.937 54.840 -0.103 0.000 0.872 125 L CB -0.900 40.977 42.059 -0.304 0.000 0.992 125 L HN 0.170 8.291 8.230 -0.182 0.000 0.447 126 G N 0.980 109.843 108.800 0.104 0.000 2.432 126 G HA2 -0.184 3.817 3.960 0.068 0.000 0.219 126 G HA3 -0.184 3.828 3.960 0.086 0.000 0.219 126 G C 0.650 175.621 174.900 0.118 0.000 1.135 126 G CA 1.187 46.346 45.100 0.097 0.000 0.767 126 G HN 0.087 8.318 8.290 0.069 0.101 0.550 127 G N -0.556 108.352 108.800 0.179 0.000 3.181 127 G HA2 0.111 4.097 3.960 0.043 0.000 0.219 127 G HA3 0.111 4.078 3.960 0.010 0.000 0.219 127 G C -1.108 173.761 174.900 -0.053 0.000 1.182 127 G CA -0.206 44.935 45.100 0.068 0.000 0.791 127 G HN -0.338 8.084 8.290 0.245 0.015 0.537 128 Y N -1.378 118.902 120.300 -0.033 0.000 2.805 128 Y HA 0.248 4.754 4.550 -0.073 0.000 0.321 128 Y C -1.276 174.577 175.900 -0.078 0.000 1.203 128 Y CA -0.627 57.447 58.100 -0.044 0.000 1.165 128 Y CB 3.922 42.389 38.460 0.013 0.000 1.371 128 Y HN -0.802 7.473 8.280 0.299 0.184 0.564 129 M N -1.981 117.624 119.600 0.009 0.000 2.644 129 M HA 0.352 4.822 4.480 -0.016 0.000 0.304 129 M C -2.149 174.212 176.300 0.102 0.000 1.215 129 M CA -0.690 54.525 55.300 -0.142 0.000 0.871 129 M CB 4.329 36.541 32.600 -0.647 0.000 1.740 129 M HN 0.792 9.049 8.290 0.103 0.095 0.464 130 L N 0.986 122.323 121.223 0.189 0.000 2.385 130 L HA 0.722 5.354 4.340 0.239 -0.149 0.273 130 L C -0.962 176.059 176.870 0.250 0.000 0.990 130 L CA -1.331 53.627 54.840 0.197 0.000 0.821 130 L CB 3.333 45.419 42.059 0.044 0.000 1.279 130 L HN 0.094 8.398 8.230 0.123 0.000 0.412 131 G N 5.035 113.987 108.800 0.254 0.000 2.432 131 G HA2 0.127 4.118 3.960 0.051 0.000 0.257 131 G HA3 0.127 4.241 3.960 0.256 0.000 0.257 131 G C -0.807 174.115 174.900 0.037 0.000 1.238 131 G CA -0.445 44.749 45.100 0.156 0.000 0.838 131 G HN 0.169 8.550 8.290 0.151 0.000 0.547 132 S N 3.038 118.767 115.700 0.048 0.000 2.580 132 S HA -0.164 4.311 4.470 0.009 0.000 0.266 132 S C 0.465 175.065 174.600 -0.001 0.000 1.354 132 S CA 0.487 58.699 58.200 0.019 0.000 1.008 132 S CB 0.869 64.088 63.200 0.032 0.000 0.898 132 S HN 0.005 8.361 8.310 0.077 0.000 0.555 133 A N 2.375 125.193 122.820 -0.004 0.000 2.587 133 A HA -0.225 4.238 4.320 -0.024 -0.156 0.235 133 A C 0.024 177.603 177.584 -0.008 0.000 1.044 133 A CA 1.199 53.230 52.037 -0.010 0.000 0.754 133 A CB 0.295 19.295 19.000 -0.000 0.000 0.968 133 A HN 0.212 8.363 8.150 0.001 0.000 0.509 134 M N 1.558 121.150 119.600 -0.014 0.000 2.753 134 M HA 0.351 4.826 4.480 -0.008 0.000 0.299 134 M C 0.672 176.972 176.300 0.000 0.000 1.219 134 M CA -2.082 53.212 55.300 -0.011 0.000 0.900 134 M CB 1.881 34.466 32.600 -0.025 0.000 1.628 134 M HN 0.496 8.773 8.290 -0.022 0.000 0.502 135 S N 0.396 116.100 115.700 0.006 0.000 2.585 135 S HA -0.124 4.355 4.470 0.016 0.000 0.273 135 S C -0.974 173.641 174.600 0.026 0.000 1.339 135 S CA 0.559 58.768 58.200 0.016 0.000 1.028 135 S CB 0.635 63.845 63.200 0.017 0.000 0.906 135 S HN 0.024 8.335 8.310 0.002 0.000 0.528 136 R N 4.995 125.520 120.500 0.041 0.000 2.265 136 R HA 0.263 4.656 4.340 0.088 0.000 0.319 136 R C -1.452 174.908 176.300 0.100 0.000 1.006 136 R CA -2.174 53.975 56.100 0.083 0.000 0.880 136 R CB 0.466 30.813 30.300 0.078 0.000 1.077 136 R HN 0.224 8.516 8.270 0.037 0.000 0.454 137 P HA 0.088 4.532 4.420 0.040 0.000 0.274 137 P C -1.606 175.772 177.300 0.130 0.000 1.246 137 P CA -0.833 62.303 63.100 0.061 0.000 0.795 137 P CB 1.044 32.738 31.700 -0.010 0.000 1.006 138 L N 1.106 122.347 121.223 0.029 0.000 2.417 138 L HA 0.299 4.813 4.340 0.290 0.000 0.258 138 L C -1.189 175.473 176.870 -0.347 0.000 1.088 138 L CA -1.276 53.580 54.840 0.026 0.000 0.975 138 L CB 0.051 42.145 42.059 0.059 0.000 1.341 138 L HN 0.083 8.296 8.230 -0.029 0.000 0.431 139 I N 3.760 123.994 120.570 -0.560 0.000 2.474 139 I HA -0.015 3.544 4.170 -1.017 0.000 0.287 139 I C -0.643 174.935 176.117 -0.898 0.000 1.048 139 I CA -0.106 60.659 61.300 -0.891 0.000 1.383 139 I CB 0.524 38.022 38.000 -0.837 0.000 1.412 139 I HN -0.346 7.501 8.210 -0.605 0.000 0.531 140 H N 3.330 122.086 119.070 -0.523 0.000 2.505 140 H HA 0.313 4.797 4.556 -0.119 0.000 0.355 140 H C -0.319 174.556 175.328 -0.755 0.000 1.179 140 H CA -0.823 55.005 56.048 -0.367 0.000 1.343 140 H CB 1.515 31.154 29.762 -0.205 0.000 1.501 140 H HN 0.116 7.489 8.280 -1.512 0.000 0.569 141 F N -1.275 118.709 119.950 0.057 0.000 2.557 141 F HA 0.013 4.535 4.527 -0.008 0.000 0.300 141 F C 0.883 176.709 175.800 0.044 0.000 0.867 141 F CA 0.483 58.494 58.000 0.017 0.000 1.085 141 F CB 1.846 40.843 39.000 -0.006 0.000 0.907 141 F HN 0.304 8.736 8.300 0.221 0.000 0.700 142 G N -2.308 106.628 108.800 0.226 0.000 3.254 142 G HA2 -0.110 3.924 3.960 0.123 0.000 0.219 142 G HA3 -0.110 3.908 3.960 0.096 0.000 0.219 142 G C -1.169 173.816 174.900 0.143 0.000 0.964 142 G CA -0.048 45.137 45.100 0.141 0.000 0.823 142 G HN -0.258 8.198 8.290 0.276 0.000 0.579 143 S N 0.424 116.240 115.700 0.194 0.000 2.566 143 S HA 0.356 4.911 4.470 0.143 0.000 0.298 143 S C -0.729 174.002 174.600 0.218 0.000 1.083 143 S CA -0.942 57.371 58.200 0.189 0.000 0.978 143 S CB 2.789 66.111 63.200 0.203 0.000 1.073 143 S HN -0.305 8.418 8.310 0.249 -0.263 0.491 144 D N 3.950 124.462 120.400 0.186 0.000 2.219 144 D HA -0.229 4.509 4.640 0.164 0.000 0.205 144 D C 1.535 177.954 176.300 0.198 0.000 0.970 144 D CA 2.826 56.929 54.000 0.171 0.000 0.851 144 D CB 0.319 41.195 40.800 0.127 0.000 0.943 144 D HN 0.565 9.030 8.370 0.157 0.000 0.488 145 Y N -0.203 120.154 120.300 0.096 0.000 2.114 145 Y HA -0.455 4.129 4.550 0.056 0.000 0.282 145 Y C 1.748 177.741 175.900 0.154 0.000 1.165 145 Y CA 3.464 61.617 58.100 0.088 0.000 1.148 145 Y CB 0.053 38.552 38.460 0.066 0.000 0.972 145 Y HN -0.152 8.304 8.280 0.330 0.022 0.504 146 E N -3.237 117.205 120.200 0.404 0.000 2.268 146 E HA -0.420 4.203 4.350 0.456 0.000 0.195 146 E C 1.737 178.520 176.600 0.304 0.000 0.995 146 E CA 2.773 59.391 56.400 0.363 0.000 0.836 146 E CB -0.669 29.226 29.700 0.325 0.000 0.763 146 E HN -0.113 8.406 8.360 0.418 0.092 0.491 147 D N 0.024 120.580 120.400 0.261 0.000 2.097 147 D HA -0.258 4.581 4.640 0.331 0.000 0.195 147 D C 1.863 178.285 176.300 0.204 0.000 0.989 147 D CA 3.628 57.779 54.000 0.251 0.000 0.827 147 D CB 0.010 40.924 40.800 0.190 0.000 0.966 147 D HN -0.591 7.751 8.370 0.236 0.170 0.456 148 R N -0.828 119.729 120.500 0.095 0.000 2.073 148 R HA -0.219 4.143 4.340 0.036 0.000 0.229 148 R C 2.808 179.150 176.300 0.071 0.000 1.120 148 R CA 3.305 59.417 56.100 0.019 0.000 0.967 148 R CB 0.090 30.325 30.300 -0.108 0.000 0.862 148 R HN -0.790 7.520 8.270 0.067 0.000 0.436 149 Y N -0.062 120.193 120.300 -0.075 0.000 2.384 149 Y HA -0.347 4.152 4.550 -0.085 0.000 0.289 149 Y C 0.513 176.473 175.900 0.101 0.000 1.152 149 Y CA 1.647 59.727 58.100 -0.034 0.000 1.258 149 Y CB -0.336 38.120 38.460 -0.006 0.000 0.979 149 Y HN -0.135 8.034 8.280 0.086 0.162 0.549 150 Y N -1.986 118.411 120.300 0.163 0.000 2.190 150 Y HA -0.164 4.574 4.550 0.313 0.000 0.290 150 Y C 2.089 178.080 175.900 0.152 0.000 1.115 150 Y CA 1.956 60.167 58.100 0.185 0.000 1.107 150 Y CB 1.440 40.003 38.460 0.172 0.000 1.033 150 Y HN -0.212 8.178 8.280 0.376 0.116 0.502 151 R N -1.888 118.626 120.500 0.023 0.000 2.073 151 R HA -0.422 3.744 4.340 -0.290 0.000 0.234 151 R C 2.654 178.879 176.300 -0.126 0.000 1.134 151 R CA 3.716 59.755 56.100 -0.102 0.000 0.952 151 R CB -0.206 30.128 30.300 0.058 0.000 0.850 151 R HN 0.406 8.730 8.270 0.258 0.101 0.433 152 E N -2.260 117.899 120.200 -0.068 0.000 2.204 152 E HA -0.207 4.096 4.350 -0.078 0.000 0.195 152 E C 1.216 177.748 176.600 -0.114 0.000 0.990 152 E CA 2.497 58.850 56.400 -0.079 0.000 0.821 152 E CB -0.354 29.307 29.700 -0.064 0.000 0.750 152 E HN -0.211 8.029 8.360 -0.019 0.108 0.477 153 N N -2.386 116.223 118.700 -0.152 0.000 2.280 153 N HA 0.015 4.656 4.740 -0.165 0.000 0.192 153 N C 0.557 175.741 175.510 -0.543 0.000 1.109 153 N CA 0.404 53.302 53.050 -0.253 0.000 0.855 153 N CB 0.704 39.101 38.487 -0.150 0.000 0.974 153 N HN -0.462 7.693 8.380 -0.118 0.153 0.482 154 M N 0.414 119.749 119.600 -0.442 0.000 2.108 154 M HA -0.497 3.643 4.480 -0.567 0.000 0.257 154 M C 1.554 177.666 176.300 -0.314 0.000 1.071 154 M CA 4.875 59.909 55.300 -0.443 0.000 1.093 154 M CB -0.266 32.158 32.600 -0.293 0.000 1.345 154 M HN -0.813 7.208 8.290 -0.335 0.068 0.403 155 H N -1.676 117.231 119.070 -0.272 0.000 2.489 155 H HA -0.282 4.218 4.556 -0.094 0.000 0.295 155 H C 1.093 176.352 175.328 -0.117 0.000 1.082 155 H CA 2.786 58.744 56.048 -0.149 0.000 1.295 155 H CB -0.125 29.574 29.762 -0.104 0.000 1.380 155 H HN 0.066 8.295 8.280 -0.067 0.011 0.548 156 R N -4.149 116.198 120.500 -0.257 0.000 2.276 156 R HA -0.213 4.144 4.340 0.029 0.000 0.203 156 R C -0.576 175.757 176.300 0.055 0.000 1.017 156 R CA 1.532 57.553 56.100 -0.132 0.000 1.010 156 R CB 0.463 30.663 30.300 -0.167 0.000 0.900 156 R HN -0.194 7.691 8.270 -0.390 0.151 0.469 157 Y N -3.399 116.930 120.300 0.048 0.000 2.509 157 Y HA 0.421 4.874 4.550 -0.161 0.000 0.341 157 Y C -2.068 173.687 175.900 -0.241 0.000 1.038 157 Y CA -4.665 53.359 58.100 -0.126 0.000 1.089 157 Y CB -0.188 38.175 38.460 -0.161 0.000 1.241 157 Y HN -0.330 7.561 8.280 -0.347 0.181 0.468 158 P HA 0.181 4.484 4.420 -0.196 0.000 0.272 158 P C -0.955 176.269 177.300 -0.126 0.000 1.230 158 P CA -0.366 62.517 63.100 -0.362 0.000 0.788 158 P CB 1.794 33.189 31.700 -0.508 0.000 0.949 159 N N -2.029 116.627 118.700 -0.073 0.000 2.205 159 N HA -0.058 4.662 4.740 -0.033 0.000 0.201 159 N C -1.067 174.406 175.510 -0.061 0.000 1.128 159 N CA 0.146 53.169 53.050 -0.044 0.000 0.867 159 N CB 0.773 39.250 38.487 -0.016 0.000 0.996 159 N HN 0.312 8.659 8.380 -0.055 0.000 0.503 160 Q N -2.431 117.307 119.800 -0.103 0.000 2.544 160 Q HA 0.159 4.434 4.340 -0.108 0.000 0.291 160 Q C -2.105 173.778 176.000 -0.195 0.000 1.068 160 Q CA -1.295 54.422 55.803 -0.144 0.000 0.785 160 Q CB 4.096 32.724 28.738 -0.184 0.000 1.481 160 Q HN -0.532 7.604 8.270 -0.120 0.062 0.430 161 V N -4.775 115.013 119.914 -0.210 0.000 2.925 161 V HA 0.425 4.440 4.120 -0.175 0.000 0.311 161 V C -2.252 173.755 176.094 -0.144 0.000 1.104 161 V CA -2.049 60.145 62.300 -0.177 0.000 0.954 161 V CB 2.538 34.295 31.823 -0.110 0.000 1.022 161 V HN -0.087 7.993 8.190 -0.183 0.000 0.427 162 Y N 3.008 123.373 120.300 0.108 0.000 2.320 162 Y HA 0.528 5.403 4.550 0.318 -0.135 0.324 162 Y C -0.233 175.873 175.900 0.344 0.000 1.190 162 Y CA -0.312 57.916 58.100 0.215 0.000 1.215 162 Y CB 1.535 40.016 38.460 0.035 0.000 1.221 162 Y HN -0.319 8.079 8.280 0.196 0.000 0.486 163 Y N -3.512 116.988 120.300 0.334 0.000 2.853 163 Y HA 0.434 5.116 4.550 0.219 0.000 0.326 163 Y C -2.657 173.426 175.900 0.304 0.000 1.384 163 Y CA -2.257 56.024 58.100 0.301 0.000 1.077 163 Y CB 1.236 39.907 38.460 0.351 0.000 1.395 163 Y HN 1.020 9.605 8.280 0.687 0.107 0.451 164 R N -0.099 120.552 120.500 0.253 0.000 2.832 164 R HA 0.565 4.762 4.340 -0.238 0.000 0.271 164 R C -2.192 174.221 176.300 0.187 0.000 0.996 164 R CA -3.486 52.592 56.100 -0.035 0.000 0.977 164 R CB 1.656 31.852 30.300 -0.174 0.000 1.168 164 R HN 0.153 8.747 8.270 0.541 0.000 0.482 165 P HA 0.084 4.840 4.420 0.358 -0.120 0.277 165 P C -0.091 177.308 177.300 0.165 0.000 1.276 165 P CA -1.028 62.168 63.100 0.159 0.000 0.788 165 P CB 1.149 32.876 31.700 0.044 0.000 1.114 166 V N -6.941 113.006 119.914 0.056 0.000 2.720 166 V HA -0.245 3.936 4.120 0.102 0.000 0.256 166 V C 0.425 176.485 176.094 -0.056 0.000 1.082 166 V CA 1.271 63.536 62.300 -0.058 0.000 1.101 166 V CB -0.331 31.265 31.823 -0.379 0.000 0.693 166 V HN -0.155 8.319 8.190 0.025 -0.270 0.479 167 D N 0.191 120.592 120.400 0.000 0.000 2.531 167 D HA -0.229 4.424 4.640 0.021 0.000 0.239 167 D C 0.709 177.047 176.300 0.062 0.000 1.144 167 D CA 2.195 56.215 54.000 0.033 0.000 0.869 167 D CB 0.019 40.852 40.800 0.055 0.000 1.160 167 D HN -0.091 8.263 8.370 0.024 0.030 0.484 168 Q N 3.220 123.053 119.800 0.055 0.000 2.306 168 Q HA -0.369 4.001 4.340 0.051 0.000 0.149 168 Q C -1.622 174.467 176.000 0.148 0.000 0.719 168 Q CA 1.781 57.634 55.803 0.083 0.000 1.328 168 Q CB -0.550 28.237 28.738 0.082 0.000 1.281 168 Q HN 0.634 8.922 8.270 0.030 0.000 0.978 169 Y N -1.240 119.064 120.300 0.006 0.000 2.555 169 Y HA 0.085 4.656 4.550 0.035 0.000 0.317 169 Y C -1.444 174.501 175.900 0.076 0.000 0.928 169 Y CA -1.550 56.579 58.100 0.048 0.000 1.116 169 Y CB 0.802 39.313 38.460 0.084 0.000 1.169 169 Y HN -0.960 7.320 8.280 0.203 0.121 0.627 170 S N 3.884 119.597 115.700 0.021 0.000 4.051 170 S HA -0.124 4.419 4.470 0.120 0.000 0.215 170 S C -0.736 173.863 174.600 -0.002 0.000 1.289 170 S CA 0.517 58.724 58.200 0.012 0.000 0.907 170 S CB -2.097 61.027 63.200 -0.126 0.000 1.603 170 S HN 0.233 8.530 8.310 -0.023 0.000 0.453 171 N N 4.863 123.573 118.700 0.017 0.000 2.416 171 N HA 0.153 4.905 4.740 0.020 0.000 0.276 171 N C -2.030 173.385 175.510 -0.158 0.000 1.261 171 N CA -0.436 52.591 53.050 -0.037 0.000 0.790 171 N CB 1.928 40.327 38.487 -0.147 0.000 1.554 171 N HN -0.334 8.088 8.380 0.132 0.037 0.481 172 Q N -1.733 117.957 119.800 -0.184 0.000 2.396 172 Q HA -0.126 3.731 4.340 -0.805 0.000 0.220 172 Q C 0.772 176.803 176.000 0.051 0.000 0.900 172 Q CA 2.189 57.807 55.803 -0.307 0.000 0.925 172 Q CB 0.967 29.588 28.738 -0.195 0.000 1.065 172 Q HN 0.427 8.666 8.270 -0.052 0.000 0.535 173 N N 1.239 119.963 118.700 0.040 0.000 2.047 173 N HA -0.319 4.480 4.740 0.098 0.000 0.193 173 N C 1.796 177.368 175.510 0.103 0.000 1.055 173 N CA 3.590 56.676 53.050 0.060 0.000 0.847 173 N CB -0.854 37.623 38.487 -0.016 0.000 1.038 173 N HN 0.122 8.506 8.380 0.000 -0.004 0.427 174 N N 0.347 119.096 118.700 0.081 0.000 2.396 174 N HA -0.149 4.657 4.740 0.110 0.000 0.180 174 N C 1.973 177.641 175.510 0.262 0.000 1.028 174 N CA 3.185 56.320 53.050 0.142 0.000 0.893 174 N CB 0.030 38.586 38.487 0.115 0.000 0.967 174 N HN -0.288 8.313 8.380 0.039 -0.198 0.440 175 F N 2.843 122.921 119.950 0.213 0.000 2.069 175 F HA -0.339 4.373 4.527 0.308 0.000 0.298 175 F C 0.759 176.605 175.800 0.078 0.000 1.113 175 F CA 3.790 61.904 58.000 0.189 0.000 1.214 175 F CB -0.024 38.968 39.000 -0.013 0.000 0.978 175 F HN -0.405 8.314 8.300 0.338 -0.216 0.474 176 V N 0.471 120.139 119.914 -0.410 0.000 2.270 176 V HA -0.532 3.104 4.120 -0.807 0.000 0.245 176 V C 1.986 177.951 176.094 -0.216 0.000 1.043 176 V CA 4.120 66.166 62.300 -0.423 0.000 1.014 176 V CB -0.649 31.113 31.823 -0.103 0.000 0.645 176 V HN 0.094 8.198 8.190 0.031 0.105 0.447 177 H N -0.782 118.210 119.070 -0.130 0.000 2.387 177 H HA -0.355 4.156 4.556 -0.076 0.000 0.299 177 H C 2.058 177.342 175.328 -0.073 0.000 1.099 177 H CA 4.961 60.964 56.048 -0.075 0.000 1.315 177 H CB -0.177 29.568 29.762 -0.028 0.000 1.380 177 H HN 0.221 8.633 8.280 0.220 0.000 0.513 178 D N -0.884 119.542 120.400 0.043 0.000 2.194 178 D HA -0.109 4.556 4.640 0.042 0.000 0.204 178 D C 1.883 178.153 176.300 -0.049 0.000 0.964 178 D CA 2.814 56.825 54.000 0.018 0.000 0.846 178 D CB 0.176 41.013 40.800 0.060 0.000 0.962 178 D HN 0.010 8.302 8.370 0.057 0.112 0.490 179 c N 0.010 118.506 118.600 -0.173 0.000 2.429 179 c HA -0.091 4.452 4.570 -0.045 0.000 0.277 179 c C 2.129 176.159 174.090 -0.099 0.000 1.262 179 c CA 2.514 58.747 56.329 -0.161 0.000 1.733 179 c CB -1.695 40.596 42.510 -0.365 0.000 2.010 179 c HN -0.144 7.821 8.230 -0.287 0.092 0.483 180 V N 2.288 122.120 119.914 -0.137 0.000 2.270 180 V HA -0.536 3.519 4.120 -0.108 0.000 0.245 180 V C 2.006 178.056 176.094 -0.072 0.000 1.043 180 V CA 5.222 67.449 62.300 -0.122 0.000 1.014 180 V CB -0.372 31.337 31.823 -0.190 0.000 0.645 180 V HN 0.424 8.504 8.190 -0.183 0.000 0.447 181 N N -0.340 118.328 118.700 -0.054 0.000 2.011 181 N HA -0.402 4.325 4.740 -0.021 0.000 0.199 181 N C 1.954 177.447 175.510 -0.027 0.000 1.047 181 N CA 3.353 56.389 53.050 -0.024 0.000 0.863 181 N CB -0.191 38.297 38.487 0.002 0.000 1.056 181 N HN -0.398 7.946 8.380 -0.059 0.000 0.427 182 I N -0.769 119.778 120.570 -0.039 0.000 2.099 182 I HA -0.400 3.699 4.170 -0.119 0.000 0.239 182 I C 2.105 178.192 176.117 -0.050 0.000 1.066 182 I CA 3.533 64.778 61.300 -0.092 0.000 1.324 182 I CB -1.210 36.704 38.000 -0.144 0.000 1.037 182 I HN 0.342 8.535 8.210 -0.028 0.000 0.401 183 T N 2.558 117.138 114.554 0.043 0.000 2.737 183 T HA -0.305 4.220 4.350 0.293 0.000 0.265 183 T C 2.182 176.950 174.700 0.113 0.000 1.038 183 T CA 5.301 67.497 62.100 0.160 0.000 1.144 183 T CB -0.388 68.568 68.868 0.147 0.000 0.866 183 T HN 0.227 8.376 8.240 0.030 0.109 0.434 184 V N 2.104 122.045 119.914 0.045 0.000 2.427 184 V HA -0.414 3.759 4.120 0.088 0.000 0.248 184 V C 1.477 177.636 176.094 0.107 0.000 1.051 184 V CA 4.648 66.983 62.300 0.058 0.000 1.048 184 V CB -0.716 31.096 31.823 -0.018 0.000 0.666 184 V HN 0.391 8.476 8.190 0.006 0.108 0.456 185 K N 0.597 121.029 120.400 0.055 0.000 1.978 185 K HA -0.446 3.909 4.320 0.059 0.000 0.214 185 K C 1.923 178.558 176.600 0.058 0.000 1.049 185 K CA 3.816 60.128 56.287 0.043 0.000 0.939 185 K CB -0.322 32.175 32.500 -0.005 0.000 0.721 185 K HN -0.173 8.091 8.250 0.022 0.000 0.441 186 E N -2.047 118.168 120.200 0.025 0.000 2.070 186 E HA -0.363 3.965 4.350 -0.036 0.000 0.197 186 E C 2.671 179.341 176.600 0.117 0.000 1.004 186 E CA 3.087 59.492 56.400 0.009 0.000 0.805 186 E CB -0.463 29.177 29.700 -0.100 0.000 0.744 186 E HN 0.001 8.356 8.360 -0.008 0.000 0.451 187 H N -0.439 118.696 119.070 0.108 0.000 2.389 187 H HA -0.287 4.358 4.556 0.148 0.000 0.299 187 H C 2.261 177.729 175.328 0.233 0.000 1.081 187 H CA 3.707 59.858 56.048 0.172 0.000 1.345 187 H CB 0.124 29.999 29.762 0.188 0.000 1.393 187 H HN 0.409 8.868 8.280 0.298 0.000 0.520 188 T N 2.088 116.833 114.554 0.318 0.000 2.708 188 T HA -0.393 4.151 4.350 0.323 0.000 0.266 188 T C 1.721 176.424 174.700 0.005 0.000 1.037 188 T CA 4.897 67.137 62.100 0.234 0.000 1.146 188 T CB -0.502 68.516 68.868 0.250 0.000 0.865 188 T HN -0.083 8.260 8.240 0.303 0.079 0.435 189 V N 2.154 122.071 119.914 0.006 0.000 2.287 189 V HA -0.271 3.822 4.120 -0.045 0.000 0.248 189 V C 2.623 178.672 176.094 -0.075 0.000 1.053 189 V CA 4.356 66.633 62.300 -0.038 0.000 1.027 189 V CB -0.887 30.918 31.823 -0.029 0.000 0.646 189 V HN 0.355 8.571 8.190 0.044 0.000 0.447 190 T N 0.750 115.257 114.554 -0.079 0.000 2.849 190 T HA -0.287 4.012 4.350 -0.084 0.000 0.270 190 T C 1.562 176.152 174.700 -0.183 0.000 1.066 190 T CA 4.293 66.326 62.100 -0.113 0.000 1.130 190 T CB -0.340 68.471 68.868 -0.095 0.000 0.864 190 T HN 0.019 8.233 8.240 -0.043 0.000 0.481 191 T N 2.605 117.007 114.554 -0.252 0.000 2.770 191 T HA -0.040 4.120 4.350 -0.315 0.000 0.258 191 T C 1.762 176.300 174.700 -0.270 0.000 1.039 191 T CA 4.259 66.145 62.100 -0.356 0.000 1.143 191 T CB 0.222 68.661 68.868 -0.715 0.000 0.866 191 T HN -0.315 7.650 8.240 -0.218 0.145 0.428 192 T N 1.917 116.340 114.554 -0.217 0.000 2.951 192 T HA -0.003 4.413 4.350 -0.174 -0.171 0.268 192 T C 2.616 177.251 174.700 -0.109 0.000 1.073 192 T CA 3.629 65.636 62.100 -0.156 0.000 1.134 192 T CB -0.680 68.118 68.868 -0.116 0.000 0.884 192 T HN 0.355 8.474 8.240 -0.202 0.000 0.479 193 T N 2.550 117.046 114.554 -0.096 0.000 3.007 193 T HA -0.141 4.173 4.350 -0.061 0.000 0.270 193 T C 0.625 175.282 174.700 -0.072 0.000 1.107 193 T CA 2.479 64.536 62.100 -0.072 0.000 1.118 193 T CB -0.181 68.650 68.868 -0.061 0.000 0.889 193 T HN 0.172 8.349 8.240 -0.105 0.000 0.506 194 K N -0.957 119.387 120.400 -0.093 0.000 2.397 194 K HA 0.086 4.368 4.320 -0.063 0.000 0.202 194 K C -0.537 176.010 176.600 -0.088 0.000 1.022 194 K CA -0.683 55.554 56.287 -0.084 0.000 1.141 194 K CB 0.613 33.058 32.500 -0.091 0.000 0.857 194 K HN -0.663 7.335 8.250 -0.121 0.180 0.514 195 G N -0.475 108.269 108.800 -0.095 0.000 2.249 195 G HA2 -0.408 3.513 3.960 -0.065 0.000 0.273 195 G HA3 -0.408 3.557 3.960 -0.084 -0.055 0.273 195 G C -0.579 174.259 174.900 -0.103 0.000 1.036 195 G CA 0.569 45.617 45.100 -0.086 0.000 0.824 195 G HN -0.237 7.794 8.290 -0.095 0.202 0.504 196 E N 0.388 120.493 120.200 -0.158 0.000 2.239 196 E HA 0.311 4.583 4.350 -0.130 0.000 0.261 196 E C -1.630 174.802 176.600 -0.280 0.000 1.016 196 E CA -2.440 53.840 56.400 -0.199 0.000 0.882 196 E CB 1.916 31.475 29.700 -0.236 0.000 1.190 196 E HN -0.281 7.964 8.360 -0.191 0.000 0.415 197 N N -1.569 116.959 118.700 -0.287 0.000 2.774 197 N HA 0.026 4.579 4.740 -0.313 0.000 0.264 197 N C -2.035 173.367 175.510 -0.181 0.000 1.415 197 N CA -0.828 52.077 53.050 -0.242 0.000 0.815 197 N CB 2.162 40.611 38.487 -0.063 0.000 1.514 197 N HN -0.017 8.235 8.380 -0.213 0.000 0.523 198 F N -2.777 117.203 119.950 0.050 0.000 2.578 198 F HA 0.393 5.124 4.527 0.094 -0.147 0.311 198 F C 0.494 176.320 175.800 0.044 0.000 1.094 198 F CA -1.662 56.377 58.000 0.066 0.000 0.923 198 F CB 3.833 42.873 39.000 0.067 0.000 1.230 198 F HN 0.271 8.651 8.300 0.134 0.000 0.450 199 T N 1.552 116.244 114.554 0.230 0.000 2.788 199 T HA 0.083 4.505 4.350 0.120 0.000 0.287 199 T C 0.570 175.288 174.700 0.030 0.000 1.007 199 T CA -1.329 60.840 62.100 0.115 0.000 1.005 199 T CB 1.225 70.162 68.868 0.116 0.000 1.012 199 T HN 0.186 8.841 8.240 0.254 -0.263 0.530 200 E N 1.092 121.297 120.200 0.008 0.000 2.077 200 E HA -0.333 4.006 4.350 -0.017 0.000 0.193 200 E C 1.781 178.318 176.600 -0.105 0.000 0.989 200 E CA 3.971 60.354 56.400 -0.029 0.000 0.800 200 E CB -0.039 29.657 29.700 -0.007 0.000 0.746 200 E HN 0.461 8.841 8.360 0.033 0.000 0.452 201 T N 0.398 114.861 114.554 -0.152 0.000 2.720 201 T HA -0.333 3.874 4.350 -0.239 0.000 0.268 201 T C 1.684 176.127 174.700 -0.428 0.000 1.037 201 T CA 5.229 67.151 62.100 -0.296 0.000 1.144 201 T CB -1.064 67.590 68.868 -0.356 0.000 0.864 201 T HN 0.098 8.278 8.240 -0.100 0.000 0.444 202 D N 1.208 121.380 120.400 -0.379 0.000 2.117 202 D HA -0.226 4.066 4.640 -0.579 0.000 0.197 202 D C 2.115 178.103 176.300 -0.521 0.000 0.987 202 D CA 3.646 57.386 54.000 -0.433 0.000 0.829 202 D CB -0.483 40.223 40.800 -0.157 0.000 0.961 202 D HN -0.806 7.299 8.370 -0.260 0.109 0.460 203 I N -1.280 119.100 120.570 -0.317 0.000 2.226 203 I HA -0.470 3.504 4.170 -0.327 0.000 0.245 203 I C 1.862 177.825 176.117 -0.257 0.000 1.100 203 I CA 1.363 62.507 61.300 -0.260 0.000 1.374 203 I CB -1.556 36.375 38.000 -0.115 0.000 1.057 203 I HN -0.159 7.849 8.210 -0.207 0.078 0.413 204 K N 0.629 120.893 120.400 -0.227 0.000 2.009 204 K HA -0.336 3.925 4.320 -0.099 0.000 0.210 204 K C 2.656 179.170 176.600 -0.144 0.000 1.049 204 K CA 3.637 59.838 56.287 -0.143 0.000 0.929 204 K CB 0.004 32.450 32.500 -0.090 0.000 0.714 204 K HN -0.308 7.724 8.250 -0.228 0.081 0.440 205 M N -2.039 117.355 119.600 -0.342 0.000 2.115 205 M HA -0.530 4.003 4.480 0.089 0.000 0.258 205 M C 1.943 178.036 176.300 -0.345 0.000 1.071 205 M CA 3.283 58.382 55.300 -0.336 0.000 1.100 205 M CB -1.282 30.939 32.600 -0.631 0.000 1.292 205 M HN -0.115 7.871 8.290 -0.507 0.000 0.415 206 M N 0.328 119.574 119.600 -0.589 0.000 2.151 206 M HA -0.660 3.571 4.480 -0.415 0.000 0.256 206 M C 2.367 178.520 176.300 -0.246 0.000 1.072 206 M CA 4.546 59.582 55.300 -0.440 0.000 1.090 206 M CB -0.289 32.035 32.600 -0.460 0.000 1.294 206 M HN 0.171 7.963 8.290 -0.829 0.000 0.415 207 E N -1.988 118.085 120.200 -0.212 0.000 2.070 207 E HA -0.465 3.789 4.350 -0.161 0.000 0.197 207 E C 2.656 179.170 176.600 -0.144 0.000 1.004 207 E CA 3.402 59.703 56.400 -0.164 0.000 0.805 207 E CB -0.430 29.181 29.700 -0.148 0.000 0.744 207 E HN 0.257 8.368 8.360 -0.237 0.107 0.451 208 R N -2.313 118.116 120.500 -0.118 0.000 2.062 208 R HA -0.243 4.028 4.340 -0.115 0.000 0.229 208 R C 2.614 178.855 176.300 -0.098 0.000 1.128 208 R CA 3.259 59.294 56.100 -0.107 0.000 0.960 208 R CB 0.100 30.339 30.300 -0.101 0.000 0.855 208 R HN -0.341 7.782 8.270 -0.112 0.081 0.432 209 V N -0.250 119.621 119.914 -0.072 0.000 2.255 209 V HA -0.404 3.705 4.120 -0.019 0.000 0.247 209 V C 2.088 178.150 176.094 -0.053 0.000 1.051 209 V CA 3.481 65.767 62.300 -0.023 0.000 1.018 209 V CB -1.448 30.416 31.823 0.067 0.000 0.641 209 V HN 0.402 8.545 8.190 -0.078 0.000 0.445 210 V N 0.802 120.662 119.914 -0.089 0.000 2.343 210 V HA -0.531 3.536 4.120 -0.089 0.000 0.247 210 V C 1.542 177.576 176.094 -0.101 0.000 1.051 210 V CA 5.464 67.704 62.300 -0.100 0.000 1.036 210 V CB -0.637 31.115 31.823 -0.119 0.000 0.654 210 V HN 0.370 8.495 8.190 -0.108 0.000 0.451 211 E N 0.411 120.544 120.200 -0.111 0.000 2.038 211 E HA -0.425 3.850 4.350 -0.124 0.000 0.195 211 E C 2.273 178.844 176.600 -0.048 0.000 1.000 211 E CA 3.237 59.576 56.400 -0.102 0.000 0.803 211 E CB -0.176 29.451 29.700 -0.123 0.000 0.750 211 E HN 0.019 8.308 8.360 -0.118 0.000 0.448 212 Q N -1.137 118.635 119.800 -0.047 0.000 2.096 212 Q HA -0.311 4.024 4.340 -0.009 0.000 0.204 212 Q C 2.954 178.952 176.000 -0.003 0.000 0.982 212 Q CA 2.789 58.579 55.803 -0.023 0.000 0.850 212 Q CB -0.286 28.427 28.738 -0.041 0.000 0.901 212 Q HN 0.121 8.244 8.270 -0.066 0.107 0.422 213 M N -0.375 119.214 119.600 -0.019 0.000 2.117 213 M HA -0.430 4.042 4.480 -0.013 0.000 0.262 213 M C 2.305 178.598 176.300 -0.012 0.000 1.065 213 M CA 4.684 59.970 55.300 -0.023 0.000 1.114 213 M CB -0.104 32.469 32.600 -0.045 0.000 1.361 213 M HN 0.436 8.600 8.290 -0.034 0.106 0.408 214 c N -0.146 118.452 118.600 -0.003 0.000 2.432 214 c HA -0.403 4.211 4.570 0.074 0.000 0.277 214 c C 2.194 176.477 174.090 0.322 0.000 1.249 214 c CA 5.050 61.438 56.329 0.098 0.000 1.725 214 c CB -1.767 40.680 42.510 -0.105 0.000 2.028 214 c HN 0.225 8.432 8.230 -0.038 0.000 0.477 215 I N -0.061 120.647 120.570 0.231 0.000 2.118 215 I HA -0.694 3.676 4.170 0.334 0.000 0.241 215 I C 1.606 177.827 176.117 0.173 0.000 1.070 215 I CA 4.861 66.299 61.300 0.230 0.000 1.327 215 I CB -0.385 37.690 38.000 0.125 0.000 1.034 215 I HN 0.790 8.963 8.210 0.121 0.109 0.405 216 T N 2.145 116.757 114.554 0.096 0.000 2.580 216 T HA -0.442 3.939 4.350 0.051 0.000 0.265 216 T C 2.075 176.804 174.700 0.049 0.000 1.063 216 T CA 5.088 67.221 62.100 0.054 0.000 1.170 216 T CB -0.576 68.305 68.868 0.023 0.000 0.863 216 T HN 0.082 8.258 8.240 0.074 0.108 0.418 217 Q N 0.297 120.115 119.800 0.029 0.000 2.061 217 Q HA -0.383 3.944 4.340 -0.021 0.000 0.204 217 Q C 2.150 178.160 176.000 0.017 0.000 0.984 217 Q CA 3.635 59.425 55.803 -0.022 0.000 0.846 217 Q CB -0.254 28.369 28.738 -0.190 0.000 0.902 217 Q HN -0.235 8.052 8.270 0.027 0.000 0.421 218 Y N 1.435 121.671 120.300 -0.107 0.000 2.181 218 Y HA -0.324 4.234 4.550 -0.283 -0.177 0.288 218 Y C 2.455 178.279 175.900 -0.127 0.000 1.146 218 Y CA 3.271 61.213 58.100 -0.263 0.000 1.164 218 Y CB 0.108 38.169 38.460 -0.664 0.000 0.982 218 Y HN 0.393 8.809 8.280 0.226 0.000 0.515 219 Q N -0.935 118.903 119.800 0.063 0.000 2.084 219 Q HA -0.456 3.878 4.340 -0.010 0.000 0.202 219 Q C 2.650 178.627 176.000 -0.038 0.000 0.978 219 Q CA 3.860 59.671 55.803 0.014 0.000 0.844 219 Q CB -0.108 28.669 28.738 0.065 0.000 0.898 219 Q HN 0.539 8.793 8.270 0.153 0.107 0.426 220 R N -0.676 119.812 120.500 -0.020 0.000 2.073 220 R HA -0.396 3.940 4.340 -0.007 0.000 0.234 220 R C 2.579 178.864 176.300 -0.025 0.000 1.134 220 R CA 3.975 60.067 56.100 -0.013 0.000 0.952 220 R CB -0.088 30.214 30.300 0.004 0.000 0.850 220 R HN 0.286 8.557 8.270 0.001 0.000 0.433 221 E N -1.744 118.423 120.200 -0.056 0.000 2.158 221 E HA -0.232 4.125 4.350 0.011 0.000 0.191 221 E C 1.678 178.224 176.600 -0.090 0.000 0.982 221 E CA 2.408 58.779 56.400 -0.047 0.000 0.823 221 E CB -0.391 29.296 29.700 -0.022 0.000 0.766 221 E HN -0.052 8.267 8.360 -0.068 0.000 0.468 222 S N 0.364 115.915 115.700 -0.248 0.000 2.356 222 S HA -0.262 4.057 4.470 -0.252 0.000 0.223 222 S C 2.071 176.704 174.600 0.055 0.000 1.032 222 S CA 2.816 60.884 58.200 -0.220 0.000 1.005 222 S CB 0.134 63.090 63.200 -0.407 0.000 0.867 222 S HN 0.028 8.023 8.310 -0.343 0.110 0.449 223 Q N 1.203 121.023 119.800 0.033 0.000 2.096 223 Q HA -0.357 4.043 4.340 0.099 0.000 0.204 223 Q C 2.332 178.388 176.000 0.094 0.000 0.982 223 Q CA 3.123 58.965 55.803 0.065 0.000 0.850 223 Q CB 0.031 28.771 28.738 0.002 0.000 0.901 223 Q HN 0.145 8.290 8.270 -0.029 0.108 0.422 224 A N -3.225 119.636 122.820 0.068 0.000 2.216 224 A HA -0.154 4.192 4.320 0.042 0.000 0.214 224 A C 0.467 178.103 177.584 0.087 0.000 1.160 224 A CA 1.894 53.968 52.037 0.062 0.000 0.725 224 A CB -0.558 18.468 19.000 0.043 0.000 0.784 224 A HN -0.471 7.704 8.150 0.042 0.000 0.472 225 Y N -2.224 118.073 120.300 -0.004 0.000 2.500 225 Y HA -0.078 4.456 4.550 -0.026 0.000 0.284 225 Y C 0.949 176.856 175.900 0.011 0.000 1.118 225 Y CA 1.674 59.761 58.100 -0.023 0.000 1.241 225 Y CB 1.539 39.952 38.460 -0.077 0.000 1.171 225 Y HN -0.264 7.937 8.280 0.223 0.213 0.540 226 Y N -0.497 119.890 120.300 0.145 0.000 2.497 226 Y HA -0.226 4.390 4.550 0.111 0.000 0.292 226 Y C 0.555 176.470 175.900 0.025 0.000 1.137 226 Y CA 2.385 60.532 58.100 0.078 0.000 1.285 226 Y CB 0.339 38.821 38.460 0.037 0.000 0.991 226 Y HN 0.230 8.630 8.280 0.378 0.107 0.556 227 Q N 0.000 119.905 119.800 0.174 0.000 2.315 227 Q HA 0.000 4.395 4.340 0.092 0.000 0.214 227 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 227 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 227 Q HN 0.000 8.324 8.270 0.161 0.043 0.481