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 1ag2_1_A DATA FIRST_RESID 124 DATA SEQUENCE GLGGYMLGSA MSRPMIHFGN DWEDRYYREN MYRYPNQVYY RPVDQYSNQN DATA SEQUENCE NFVHDcVNIT IKQHTVTTTT KGENFTETDV KMMERVVEQM cVTQYQKESQ DATA SEQUENCE AYY 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 3.901 3.960 -0.099 0.000 0.244 124 G C 0.000 174.798 174.900 -0.170 0.000 0.946 124 G CA 0.000 45.019 45.100 -0.134 0.000 0.502 125 L N -0.674 120.459 121.223 -0.150 0.000 4.813 125 L HA -0.473 3.833 4.340 -0.057 0.000 0.434 125 L C -0.022 176.883 176.870 0.059 0.000 1.106 125 L CA 0.954 55.733 54.840 -0.101 0.000 0.991 125 L CB -0.714 41.119 42.059 -0.376 0.000 2.005 125 L HN 0.225 8.387 8.230 -0.114 0.000 0.817 126 G N -2.947 105.863 108.800 0.017 0.000 2.882 126 G HA2 -0.199 3.749 3.960 -0.020 0.000 0.198 126 G HA3 -0.199 3.785 3.960 0.040 0.000 0.198 126 G C 0.078 174.931 174.900 -0.078 0.000 1.977 126 G CA -0.194 44.907 45.100 0.002 0.000 1.541 126 G HN 0.192 8.357 8.290 -0.034 0.105 0.567 127 G N 2.234 110.939 108.800 -0.158 0.000 2.838 127 G HA2 0.210 3.950 3.960 -0.368 0.000 0.210 127 G HA3 0.210 3.593 3.960 -0.963 0.000 0.210 127 G C -0.456 174.061 174.900 -0.638 0.000 1.153 127 G CA -0.240 44.521 45.100 -0.564 0.000 0.778 127 G HN 0.244 8.570 8.290 0.059 0.000 0.539 128 Y N -3.033 117.229 120.300 -0.063 0.000 2.833 128 Y HA 0.236 4.712 4.550 -0.123 0.000 0.319 128 Y C -1.630 174.098 175.900 -0.285 0.000 1.254 128 Y CA -1.982 56.044 58.100 -0.122 0.000 1.138 128 Y CB 2.962 41.463 38.460 0.068 0.000 1.352 128 Y HN -0.958 7.343 8.280 0.099 0.038 0.546 129 M N 0.493 119.912 119.600 -0.303 0.000 2.043 129 M HA 0.210 4.511 4.480 -0.299 0.000 0.322 129 M C -1.579 174.485 176.300 -0.393 0.000 0.962 129 M CA -0.915 54.091 55.300 -0.489 0.000 0.927 129 M CB 2.065 34.130 32.600 -0.890 0.000 1.466 129 M HN 0.261 8.356 8.290 -0.325 0.000 0.412 130 L N 6.615 127.670 121.223 -0.279 0.000 2.454 130 L HA 0.214 4.687 4.340 -0.089 -0.186 0.284 130 L C -0.204 176.664 176.870 -0.003 0.000 1.139 130 L CA -0.927 53.803 54.840 -0.183 0.000 0.911 130 L CB -0.272 41.577 42.059 -0.350 0.000 1.262 130 L HN 0.451 8.519 8.230 -0.270 0.000 0.453 131 G N 4.283 113.202 108.800 0.197 0.000 2.491 131 G HA2 -0.016 4.083 3.960 0.230 0.000 0.238 131 G HA3 -0.016 4.170 3.960 0.377 0.000 0.238 131 G C -0.083 174.892 174.900 0.124 0.000 1.277 131 G CA -0.280 44.973 45.100 0.255 0.000 0.851 131 G HN -0.597 7.885 8.290 0.320 0.000 0.573 132 S N 0.609 116.365 115.700 0.093 0.000 2.419 132 S HA -0.347 4.148 4.470 0.043 0.000 0.235 132 S C -0.946 173.688 174.600 0.057 0.000 1.019 132 S CA 1.957 60.192 58.200 0.058 0.000 0.982 132 S CB 0.096 63.326 63.200 0.050 0.000 0.789 132 S HN 0.408 8.779 8.310 0.102 0.000 0.490 133 A N -4.661 118.199 122.820 0.066 0.000 2.522 133 A HA 0.233 4.761 4.320 0.063 -0.171 0.294 133 A C -1.944 175.676 177.584 0.059 0.000 1.001 133 A CA -0.458 51.615 52.037 0.060 0.000 0.642 133 A CB 2.188 21.219 19.000 0.053 0.000 1.326 133 A HN -0.686 7.466 8.150 0.078 0.045 0.435 134 M N -2.170 117.463 119.600 0.055 0.000 2.843 134 M HA 0.463 4.966 4.480 0.038 0.000 0.273 134 M C -1.027 175.304 176.300 0.052 0.000 1.286 134 M CA -1.656 53.672 55.300 0.046 0.000 0.807 134 M CB 2.550 35.173 32.600 0.040 0.000 1.684 134 M HN 0.599 8.924 8.290 0.058 0.000 0.458 135 S N 0.700 116.431 115.700 0.050 0.000 2.592 135 S HA 0.038 4.543 4.470 0.058 0.000 0.271 135 S C -0.441 174.206 174.600 0.078 0.000 1.326 135 S CA -0.152 58.084 58.200 0.060 0.000 1.024 135 S CB 0.880 64.113 63.200 0.055 0.000 0.921 135 S HN 0.096 8.432 8.310 0.043 0.000 0.527 136 R N 1.936 122.490 120.500 0.090 0.000 2.449 136 R HA 0.023 4.458 4.340 0.158 0.000 0.296 136 R C -1.175 175.215 176.300 0.150 0.000 1.047 136 R CA -1.504 54.677 56.100 0.136 0.000 1.018 136 R CB -0.680 29.681 30.300 0.102 0.000 0.962 136 R HN 0.182 8.497 8.270 0.076 0.000 0.428 137 P HA 0.036 4.518 4.420 0.104 0.000 0.274 137 P C -1.975 175.465 177.300 0.233 0.000 1.260 137 P CA -0.451 62.727 63.100 0.131 0.000 0.793 137 P CB 1.037 32.761 31.700 0.040 0.000 1.048 138 M N -0.232 119.474 119.600 0.177 0.000 2.393 138 M HA 0.260 5.027 4.480 0.478 0.000 0.299 138 M C -2.113 174.272 176.300 0.141 0.000 1.103 138 M CA -1.409 54.038 55.300 0.244 0.000 0.910 138 M CB 1.967 34.661 32.600 0.158 0.000 1.659 138 M HN 0.199 8.552 8.290 0.106 0.000 0.445 139 I N 2.485 123.167 120.570 0.186 0.000 2.610 139 I HA 0.226 4.394 4.170 -0.003 0.000 0.289 139 I C -1.910 174.332 176.117 0.209 0.000 1.163 139 I CA -0.810 60.515 61.300 0.042 0.000 1.044 139 I CB 3.418 41.276 38.000 -0.237 0.000 1.251 139 I HN 0.029 8.451 8.210 0.354 0.000 0.424 140 H N 6.209 125.280 119.070 0.002 0.000 2.846 140 H HA 0.137 4.785 4.556 0.153 0.000 0.278 140 H C -0.280 175.039 175.328 -0.015 0.000 1.117 140 H CA -0.969 55.110 56.048 0.052 0.000 1.406 140 H CB 0.567 30.334 29.762 0.009 0.000 1.445 140 H HN 0.208 8.552 8.280 0.108 0.000 0.469 141 F N 6.019 125.896 119.950 -0.122 0.000 2.604 141 F HA -0.137 4.295 4.527 -0.158 0.000 0.298 141 F C 0.465 176.061 175.800 -0.341 0.000 1.131 141 F CA 1.095 58.969 58.000 -0.210 0.000 1.457 141 F CB 0.376 39.264 39.000 -0.187 0.000 1.095 141 F HN 0.306 8.917 8.300 0.519 0.000 0.574 142 G N -2.835 105.716 108.800 -0.416 0.000 2.234 142 G HA2 -0.345 3.285 3.960 -0.550 0.000 0.235 142 G HA3 -0.345 3.442 3.960 -0.288 0.000 0.235 142 G C -1.423 173.250 174.900 -0.378 0.000 0.997 142 G CA 0.046 44.890 45.100 -0.426 0.000 0.623 142 G HN 0.187 8.006 8.290 -0.698 0.052 0.514 143 N N -0.171 118.272 118.700 -0.428 0.000 2.314 143 N HA 0.257 4.717 4.740 -0.467 0.000 0.294 143 N C -0.666 174.577 175.510 -0.445 0.000 1.029 143 N CA -0.928 51.733 53.050 -0.649 0.000 0.845 143 N CB 2.566 40.225 38.487 -1.381 0.000 1.321 143 N HN -0.499 7.586 8.380 -0.342 0.090 0.481 144 D N 4.587 124.922 120.400 -0.109 0.000 2.116 144 D HA -0.335 4.398 4.640 0.154 0.000 0.193 144 D C 1.071 177.464 176.300 0.155 0.000 0.998 144 D CA 4.257 58.342 54.000 0.141 0.000 0.836 144 D CB 0.161 41.131 40.800 0.284 0.000 0.951 144 D HN 0.571 8.935 8.370 -0.009 0.000 0.449 145 W N -5.299 116.021 121.300 0.033 0.000 2.770 145 W HA -0.066 4.606 4.660 0.021 0.000 0.256 145 W C 1.032 177.551 176.519 -0.000 0.000 1.291 145 W CA 0.766 58.124 57.345 0.021 0.000 1.396 145 W CB -0.786 28.689 29.460 0.025 0.000 1.114 145 W HN -0.119 8.358 8.180 0.512 0.010 0.637 146 E N 1.593 121.493 120.200 -0.501 0.000 2.216 146 E HA -0.329 3.784 4.350 -0.395 0.000 0.192 146 E C 1.693 177.936 176.600 -0.596 0.000 0.988 146 E CA 2.842 58.916 56.400 -0.544 0.000 0.834 146 E CB -0.293 29.044 29.700 -0.605 0.000 0.772 146 E HN -0.576 7.170 8.360 -0.773 0.151 0.479 147 D N 1.528 121.818 120.400 -0.184 0.000 2.084 147 D HA -0.187 4.593 4.640 0.234 0.000 0.196 147 D C 1.961 178.268 176.300 0.012 0.000 0.985 147 D CA 3.173 57.220 54.000 0.078 0.000 0.826 147 D CB 0.060 41.015 40.800 0.259 0.000 0.978 147 D HN -0.548 7.600 8.370 -0.124 0.147 0.456 148 R N -0.897 119.618 120.500 0.025 0.000 2.091 148 R HA -0.381 3.949 4.340 -0.016 0.000 0.238 148 R C 2.366 178.633 176.300 -0.056 0.000 1.136 148 R CA 3.348 59.452 56.100 0.006 0.000 0.959 148 R CB -0.146 30.195 30.300 0.067 0.000 0.856 148 R HN 0.053 8.360 8.270 0.062 0.000 0.437 149 Y N 0.869 121.074 120.300 -0.159 0.000 2.070 149 Y HA -0.481 3.994 4.550 -0.126 0.000 0.280 149 Y C 1.851 177.577 175.900 -0.290 0.000 1.148 149 Y CA 3.625 61.611 58.100 -0.190 0.000 1.125 149 Y CB -0.142 38.204 38.460 -0.189 0.000 0.975 149 Y HN -0.101 8.029 8.280 0.069 0.191 0.492 150 Y N -0.536 119.645 120.300 -0.198 0.000 2.128 150 Y HA -0.523 3.805 4.550 -0.370 0.000 0.284 150 Y C 1.442 177.137 175.900 -0.342 0.000 1.154 150 Y CA 3.068 60.987 58.100 -0.302 0.000 1.149 150 Y CB -0.056 38.286 38.460 -0.197 0.000 0.976 150 Y HN -0.370 7.801 8.280 -0.182 0.000 0.505 151 R N -1.767 118.351 120.500 -0.637 0.000 2.073 151 R HA -0.300 3.414 4.340 -1.043 0.000 0.234 151 R C 2.297 178.295 176.300 -0.502 0.000 1.134 151 R CA 2.124 57.826 56.100 -0.662 0.000 0.952 151 R CB -0.688 29.446 30.300 -0.276 0.000 0.850 151 R HN -0.028 8.073 8.270 -0.282 0.000 0.433 152 E N -2.703 117.321 120.200 -0.294 0.000 2.273 152 E HA -0.203 4.177 4.350 0.050 0.000 0.198 152 E C 0.974 177.473 176.600 -0.168 0.000 1.002 152 E CA 1.940 58.256 56.400 -0.139 0.000 0.828 152 E CB -0.215 29.372 29.700 -0.189 0.000 0.747 152 E HN -0.069 8.021 8.360 -0.277 0.104 0.491 153 N N -3.310 115.091 118.700 -0.499 0.000 2.197 153 N HA 0.181 4.784 4.740 -0.227 0.000 0.201 153 N C 1.365 176.436 175.510 -0.731 0.000 1.148 153 N CA 0.355 53.078 53.050 -0.545 0.000 0.883 153 N CB 1.444 39.498 38.487 -0.722 0.000 1.012 153 N HN -0.356 7.458 8.380 -0.643 0.181 0.507 154 M N 0.422 119.370 119.600 -1.088 0.000 2.346 154 M HA -0.334 3.800 4.480 -0.576 0.000 0.263 154 M C 0.121 176.117 176.300 -0.507 0.000 1.064 154 M CA 3.763 58.532 55.300 -0.884 0.000 1.083 154 M CB -0.502 31.429 32.600 -1.114 0.000 1.399 154 M HN -0.372 7.081 8.290 -1.214 0.109 0.435 155 Y N -4.169 116.103 120.300 -0.048 0.000 2.200 155 Y HA -0.224 4.357 4.550 0.052 0.000 0.290 155 Y C 2.312 178.313 175.900 0.169 0.000 1.137 155 Y CA 2.288 60.416 58.100 0.047 0.000 1.163 155 Y CB -0.669 37.792 38.460 0.002 0.000 0.988 155 Y HN -0.349 7.078 8.280 -1.341 0.048 0.518 156 R N -3.138 117.580 120.500 0.362 0.000 2.115 156 R HA -0.248 4.350 4.340 0.430 0.000 0.226 156 R C 1.041 177.799 176.300 0.764 0.000 1.100 156 R CA 1.894 58.314 56.100 0.533 0.000 0.980 156 R CB 0.256 30.902 30.300 0.578 0.000 0.875 156 R HN -0.565 7.753 8.270 0.251 0.102 0.445 157 Y N -0.561 119.983 120.300 0.406 0.000 2.223 157 Y HA -0.015 5.037 4.550 0.837 0.000 0.352 157 Y C -1.304 174.546 175.900 -0.083 0.000 1.293 157 Y CA -1.551 56.770 58.100 0.368 0.000 1.601 157 Y CB -1.460 37.175 38.460 0.292 0.000 1.407 157 Y HN -0.824 7.706 8.280 0.630 0.128 0.639 158 P HA 0.005 4.062 4.420 -0.604 0.000 0.267 158 P C -0.683 176.583 177.300 -0.057 0.000 1.201 158 P CA 0.702 63.532 63.100 -0.451 0.000 0.775 158 P CB 0.408 31.878 31.700 -0.383 0.000 0.854 159 N N -3.250 115.445 118.700 -0.009 0.000 2.159 159 N HA -0.030 4.743 4.740 0.056 0.000 0.217 159 N C -1.134 174.403 175.510 0.046 0.000 1.223 159 N CA -0.167 52.909 53.050 0.044 0.000 0.896 159 N CB 1.937 40.464 38.487 0.066 0.000 1.064 159 N HN 0.421 8.787 8.380 -0.024 0.000 0.518 160 Q N -2.356 117.467 119.800 0.037 0.000 2.379 160 Q HA 0.216 4.602 4.340 0.076 0.000 0.278 160 Q C -2.288 173.759 176.000 0.078 0.000 1.068 160 Q CA -0.887 54.955 55.803 0.065 0.000 0.816 160 Q CB 3.995 32.771 28.738 0.065 0.000 1.387 160 Q HN -0.521 7.751 8.270 0.003 0.000 0.413 161 V N -3.848 116.144 119.914 0.131 0.000 3.114 161 V HA 0.443 4.674 4.120 0.185 0.000 0.308 161 V C -2.359 173.910 176.094 0.291 0.000 1.168 161 V CA -2.479 59.931 62.300 0.184 0.000 1.015 161 V CB 2.539 34.440 31.823 0.129 0.000 1.050 161 V HN -0.001 8.279 8.190 0.150 0.000 0.433 162 Y N 1.097 121.418 120.300 0.034 0.000 2.426 162 Y HA -0.087 4.615 4.550 0.018 -0.141 0.344 162 Y C -0.190 175.830 175.900 0.201 0.000 1.256 162 Y CA 0.814 58.922 58.100 0.015 0.000 1.451 162 Y CB 0.797 39.125 38.460 -0.220 0.000 1.342 162 Y HN -0.254 8.276 8.280 0.418 0.000 0.600 163 Y N -6.222 114.206 120.300 0.214 0.000 2.479 163 Y HA 0.463 5.183 4.550 0.283 0.000 0.338 163 Y C -1.707 174.306 175.900 0.189 0.000 1.055 163 Y CA -2.762 55.451 58.100 0.190 0.000 1.023 163 Y CB 2.448 40.943 38.460 0.058 0.000 1.287 163 Y HN 0.350 8.527 8.280 -0.004 0.100 0.447 164 R N 2.161 122.835 120.500 0.290 0.000 2.234 164 R HA 0.331 4.701 4.340 0.051 0.000 0.324 164 R C -1.963 174.211 176.300 -0.210 0.000 1.054 164 R CA -2.806 53.365 56.100 0.120 0.000 0.912 164 R CB -0.198 30.253 30.300 0.253 0.000 1.030 164 R HN 0.477 9.027 8.270 0.465 0.000 0.455 165 P HA 0.028 4.048 4.420 -0.667 0.000 0.276 165 P C -0.848 176.181 177.300 -0.452 0.000 1.235 165 P CA -0.919 61.950 63.100 -0.385 0.000 0.772 165 P CB 1.063 32.706 31.700 -0.095 0.000 0.871 166 V N 5.226 124.694 119.914 -0.743 0.000 2.266 166 V HA -0.205 3.796 4.120 -0.198 0.000 0.240 166 V C -0.483 175.578 176.094 -0.054 0.000 1.225 166 V CA 0.434 62.541 62.300 -0.323 0.000 1.237 166 V CB -0.772 30.817 31.823 -0.389 0.000 1.343 166 V HN 0.291 7.641 8.190 -1.400 0.000 0.496 167 D N 6.682 127.072 120.400 -0.017 0.000 2.162 167 D HA -0.141 4.544 4.640 0.076 0.000 0.203 167 D C 0.761 177.109 176.300 0.080 0.000 0.967 167 D CA 2.349 56.377 54.000 0.047 0.000 0.840 167 D CB 0.869 41.685 40.800 0.028 0.000 0.972 167 D HN -0.221 8.088 8.370 -0.043 0.035 0.482 168 Q N -3.614 116.234 119.800 0.079 0.000 2.286 168 Q HA -0.070 4.349 4.340 0.132 0.000 0.243 168 Q C 0.433 176.518 176.000 0.141 0.000 0.752 168 Q CA 0.547 56.410 55.803 0.101 0.000 0.950 168 Q CB 0.442 29.208 28.738 0.045 0.000 1.253 168 Q HN -0.129 8.181 8.270 0.067 0.000 0.492 169 Y N 0.055 120.356 120.300 0.001 0.000 2.081 169 Y HA -0.431 4.133 4.550 0.024 0.000 0.280 169 Y C 0.181 176.105 175.900 0.041 0.000 1.163 169 Y CA 2.978 61.086 58.100 0.012 0.000 1.135 169 Y CB 0.306 38.765 38.460 -0.002 0.000 0.970 169 Y HN 0.425 8.828 8.280 0.205 0.000 0.498 170 S N -6.666 109.162 115.700 0.214 0.000 4.161 170 S HA -0.287 4.081 4.470 -0.170 0.000 0.550 170 S C -1.742 172.864 174.600 0.010 0.000 1.865 170 S CA 0.525 58.806 58.200 0.135 0.000 4.245 170 S CB -0.212 63.229 63.200 0.401 0.000 0.203 170 S HN 0.059 8.423 8.310 0.091 0.000 0.456 171 N N 4.343 123.147 118.700 0.173 0.000 2.412 171 N HA -0.181 4.709 4.740 0.250 0.000 0.254 171 N C 1.073 176.646 175.510 0.105 0.000 1.232 171 N CA 0.558 53.708 53.050 0.165 0.000 0.880 171 N CB 0.537 39.114 38.487 0.150 0.000 1.076 171 N HN 0.237 8.755 8.380 0.231 0.000 0.458 172 Q N 3.349 123.240 119.800 0.151 0.000 2.124 172 Q HA -0.401 4.151 4.340 0.353 0.000 0.202 172 Q C 2.104 178.048 176.000 -0.093 0.000 0.977 172 Q CA 4.238 60.123 55.803 0.136 0.000 0.850 172 Q CB -0.372 28.431 28.738 0.110 0.000 0.901 172 Q HN 0.520 8.921 8.270 0.218 0.000 0.429 173 N N -1.641 117.029 118.700 -0.049 0.000 2.205 173 N HA -0.414 4.230 4.740 -0.161 0.000 0.186 173 N C 1.293 176.719 175.510 -0.139 0.000 1.015 173 N CA 2.966 55.952 53.050 -0.105 0.000 0.862 173 N CB -0.251 38.216 38.487 -0.034 0.000 0.986 173 N HN 0.296 8.682 8.380 0.036 0.016 0.429 174 N N -1.228 117.390 118.700 -0.136 0.000 2.244 174 N HA -0.272 4.348 4.740 -0.200 0.000 0.183 174 N C 0.729 176.090 175.510 -0.248 0.000 1.016 174 N CA 2.792 55.688 53.050 -0.256 0.000 0.866 174 N CB -0.366 37.832 38.487 -0.481 0.000 0.980 174 N HN 0.006 8.177 8.380 -0.081 0.160 0.430 175 F N -2.223 117.568 119.950 -0.266 0.000 2.374 175 F HA 0.158 4.560 4.527 -0.209 0.000 0.291 175 F C 1.533 177.272 175.800 -0.102 0.000 1.084 175 F CA 0.984 58.861 58.000 -0.205 0.000 1.413 175 F CB 0.833 39.686 39.000 -0.244 0.000 1.099 175 F HN -0.699 7.554 8.300 -0.053 0.015 0.534 176 V N 0.978 120.292 119.914 -1.001 0.000 2.660 176 V HA -0.557 3.019 4.120 -0.907 0.000 0.257 176 V C 1.157 177.051 176.094 -0.333 0.000 1.088 176 V CA 3.780 65.617 62.300 -0.771 0.000 1.106 176 V CB -1.629 29.790 31.823 -0.673 0.000 0.686 176 V HN 0.354 7.915 8.190 -1.049 0.000 0.481 177 H N 1.778 120.679 119.070 -0.281 0.000 2.265 177 H HA -0.441 4.016 4.556 -0.165 0.000 0.293 177 H C 1.602 176.830 175.328 -0.167 0.000 1.089 177 H CA 4.312 60.252 56.048 -0.180 0.000 1.244 177 H CB -0.039 29.642 29.762 -0.135 0.000 1.355 177 H HN -0.483 7.700 8.280 -0.104 0.035 0.485 178 D N -2.212 118.218 120.400 0.051 0.000 2.312 178 D HA -0.172 4.427 4.640 -0.068 0.000 0.211 178 D C 1.566 177.690 176.300 -0.293 0.000 0.964 178 D CA 3.963 57.933 54.000 -0.051 0.000 0.877 178 D CB -0.135 40.737 40.800 0.120 0.000 0.924 178 D HN -0.329 8.120 8.370 0.131 0.000 0.515 179 c N 0.212 118.661 118.600 -0.252 0.000 2.675 179 c HA -0.127 4.272 4.570 -0.285 0.000 0.285 179 c C 2.190 176.114 174.090 -0.276 0.000 1.282 179 c CA 3.068 59.240 56.329 -0.260 0.000 1.708 179 c CB -0.495 41.880 42.510 -0.225 0.000 2.134 179 c HN -0.772 7.131 8.230 -0.224 0.193 0.494 180 V N -0.173 119.587 119.914 -0.257 0.000 2.828 180 V HA -0.402 3.610 4.120 -0.180 0.000 0.260 180 V C 1.013 176.956 176.094 -0.251 0.000 1.101 180 V CA 3.292 65.459 62.300 -0.222 0.000 1.123 180 V CB -1.046 30.657 31.823 -0.200 0.000 0.704 180 V HN 0.379 8.406 8.190 -0.271 0.000 0.493 181 N N 0.396 118.898 118.700 -0.331 0.000 2.158 181 N HA -0.082 4.494 4.740 -0.274 0.000 0.190 181 N C 1.433 176.752 175.510 -0.318 0.000 1.060 181 N CA 2.621 55.475 53.050 -0.326 0.000 0.872 181 N CB -0.148 38.105 38.487 -0.391 0.000 1.055 181 N HN -0.428 7.687 8.380 -0.361 0.048 0.452 182 I N 0.078 120.385 120.570 -0.439 0.000 2.500 182 I HA -0.162 3.768 4.170 -0.399 0.000 0.252 182 I C 1.716 177.455 176.117 -0.630 0.000 1.142 182 I CA 1.959 62.910 61.300 -0.582 0.000 1.451 182 I CB 0.130 37.624 38.000 -0.843 0.000 1.093 182 I HN -0.050 7.774 8.210 -0.464 0.107 0.430 183 T N 3.001 117.223 114.554 -0.554 0.000 2.746 183 T HA -0.365 3.861 4.350 -0.206 0.000 0.267 183 T C 2.313 176.932 174.700 -0.134 0.000 1.039 183 T CA 5.112 67.052 62.100 -0.267 0.000 1.142 183 T CB -0.465 68.319 68.868 -0.140 0.000 0.866 183 T HN 0.096 7.927 8.240 -0.507 0.105 0.444 184 I N 0.939 121.419 120.570 -0.151 0.000 2.202 184 I HA -0.438 3.714 4.170 -0.030 0.000 0.242 184 I C 2.403 178.463 176.117 -0.094 0.000 1.091 184 I CA 3.848 65.096 61.300 -0.088 0.000 1.368 184 I CB -0.475 37.467 38.000 -0.098 0.000 1.058 184 I HN -0.677 7.409 8.210 -0.207 0.000 0.410 185 K N 1.500 121.819 120.400 -0.135 0.000 2.001 185 K HA -0.393 3.864 4.320 -0.105 0.000 0.214 185 K C 2.220 178.760 176.600 -0.101 0.000 1.050 185 K CA 3.423 59.637 56.287 -0.121 0.000 0.934 185 K CB -0.248 32.168 32.500 -0.139 0.000 0.718 185 K HN 0.034 8.179 8.250 -0.174 0.000 0.443 186 Q N -4.154 115.595 119.800 -0.086 0.000 2.488 186 Q HA -0.148 4.179 4.340 -0.022 0.000 0.211 186 Q C 2.043 178.048 176.000 0.010 0.000 0.967 186 Q CA 1.415 57.212 55.803 -0.011 0.000 0.926 186 Q CB -0.290 28.504 28.738 0.094 0.000 0.992 186 Q HN -0.091 7.978 8.270 -0.147 0.113 0.506 187 H N -2.173 116.822 119.070 -0.125 0.000 2.652 187 H HA 0.332 4.785 4.556 -0.172 0.000 0.274 187 H C 0.896 176.036 175.328 -0.314 0.000 1.021 187 H CA 0.024 55.955 56.048 -0.194 0.000 1.187 187 H CB 1.226 30.885 29.762 -0.172 0.000 1.505 187 H HN -0.204 7.921 8.280 0.006 0.158 0.530 188 T N 0.824 115.183 114.554 -0.325 0.000 3.031 188 T HA -0.005 4.032 4.350 -0.523 0.000 0.236 188 T C 1.267 175.818 174.700 -0.250 0.000 1.005 188 T CA 2.565 64.463 62.100 -0.336 0.000 1.230 188 T CB 0.822 69.582 68.868 -0.179 0.000 0.913 188 T HN -0.075 7.917 8.240 -0.183 0.138 0.419 189 V N 2.994 122.816 119.914 -0.152 0.000 2.252 189 V HA -0.441 3.624 4.120 -0.092 0.000 0.249 189 V C 2.177 178.207 176.094 -0.107 0.000 1.056 189 V CA 4.891 67.129 62.300 -0.104 0.000 1.022 189 V CB -0.715 31.067 31.823 -0.069 0.000 0.641 189 V HN 0.603 8.713 8.190 -0.133 0.000 0.445 190 T N -2.879 111.609 114.554 -0.111 0.000 3.088 190 T HA -0.081 4.235 4.350 -0.057 0.000 0.259 190 T C 0.936 175.566 174.700 -0.117 0.000 1.122 190 T CA 3.283 65.335 62.100 -0.081 0.000 1.095 190 T CB -0.385 68.459 68.868 -0.039 0.000 0.930 190 T HN -0.060 8.109 8.240 -0.111 0.005 0.508 191 T N 2.011 116.434 114.554 -0.219 0.000 3.021 191 T HA 0.106 4.347 4.350 -0.181 0.000 0.245 191 T C 1.118 175.696 174.700 -0.204 0.000 1.028 191 T CA 2.992 64.927 62.100 -0.274 0.000 1.139 191 T CB 0.685 69.189 68.868 -0.607 0.000 0.884 191 T HN -0.353 7.560 8.240 -0.266 0.167 0.457 192 T N 4.521 118.957 114.554 -0.198 0.000 2.881 192 T HA -0.148 4.281 4.350 -0.095 -0.136 0.270 192 T C 2.508 177.166 174.700 -0.069 0.000 1.068 192 T CA 4.089 66.121 62.100 -0.113 0.000 1.131 192 T CB -0.715 68.093 68.868 -0.100 0.000 0.871 192 T HN 0.592 8.578 8.240 -0.240 0.111 0.479 193 T N 3.660 118.172 114.554 -0.070 0.000 2.699 193 T HA -0.241 4.088 4.350 -0.035 0.000 0.268 193 T C 0.832 175.513 174.700 -0.031 0.000 1.036 193 T CA 3.358 65.432 62.100 -0.043 0.000 1.147 193 T CB 0.066 68.910 68.868 -0.041 0.000 0.862 193 T HN -0.169 8.008 8.240 -0.090 0.009 0.446 194 K N -1.755 118.624 120.400 -0.035 0.000 2.418 194 K HA 0.004 4.317 4.320 -0.011 0.000 0.195 194 K C 0.646 177.241 176.600 -0.009 0.000 1.035 194 K CA 0.177 56.454 56.287 -0.017 0.000 1.003 194 K CB 0.536 33.029 32.500 -0.013 0.000 0.793 194 K HN -0.489 7.617 8.250 -0.053 0.112 0.494 195 G N -1.031 107.760 108.800 -0.014 0.000 2.192 195 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.193 195 G HA3 -0.336 3.629 3.960 0.007 0.000 0.193 195 G C -0.554 174.353 174.900 0.012 0.000 0.999 195 G CA -0.597 44.503 45.100 0.000 0.000 0.659 195 G HN -0.232 7.842 8.290 -0.030 0.198 0.503 196 E N 0.635 120.835 120.200 -0.000 0.000 2.442 196 E HA -0.145 4.253 4.350 0.080 0.000 0.260 196 E C -1.492 175.130 176.600 0.037 0.000 1.148 196 E CA 0.224 56.640 56.400 0.028 0.000 0.976 196 E CB 0.980 30.647 29.700 -0.055 0.000 0.967 196 E HN -0.671 7.672 8.360 -0.029 0.000 0.454 197 N N 1.348 120.129 118.700 0.135 0.000 2.503 197 N HA 0.167 4.942 4.740 0.058 0.000 0.287 197 N C -1.406 174.314 175.510 0.351 0.000 1.096 197 N CA 0.068 53.205 53.050 0.145 0.000 0.936 197 N CB 1.464 40.007 38.487 0.093 0.000 1.570 197 N HN -0.018 8.499 8.380 0.229 0.000 0.504 198 F N 6.822 126.770 119.950 -0.003 0.000 2.411 198 F HA 0.199 4.909 4.527 0.089 -0.129 0.355 198 F C 0.889 176.711 175.800 0.036 0.000 1.117 198 F CA -2.146 55.874 58.000 0.033 0.000 1.139 198 F CB 0.305 39.291 39.000 -0.022 0.000 1.120 198 F HN 0.447 8.882 8.300 0.225 0.000 0.493 199 T N 2.934 117.610 114.554 0.203 0.000 2.680 199 T HA -0.121 4.294 4.350 0.109 0.000 0.314 199 T C 1.015 175.779 174.700 0.107 0.000 1.045 199 T CA -0.433 61.744 62.100 0.128 0.000 1.025 199 T CB 1.244 70.179 68.868 0.112 0.000 1.000 199 T HN 0.606 9.336 8.240 0.178 -0.383 0.535 200 E N 0.592 120.830 120.200 0.064 0.000 2.097 200 E HA -0.390 3.984 4.350 0.039 0.000 0.196 200 E C 1.825 178.437 176.600 0.020 0.000 1.000 200 E CA 4.081 60.504 56.400 0.038 0.000 0.804 200 E CB -0.158 29.555 29.700 0.022 0.000 0.740 200 E HN 0.551 8.946 8.360 0.057 0.000 0.454 201 T N 0.557 115.110 114.554 -0.001 0.000 2.777 201 T HA -0.322 3.966 4.350 -0.105 0.000 0.266 201 T C 2.063 176.709 174.700 -0.090 0.000 1.040 201 T CA 4.680 66.723 62.100 -0.095 0.000 1.141 201 T CB -0.868 67.910 68.868 -0.149 0.000 0.868 201 T HN -0.077 8.175 8.240 0.020 0.000 0.444 202 D N 2.660 123.093 120.400 0.054 0.000 2.123 202 D HA -0.193 4.644 4.640 0.328 0.000 0.196 202 D C 2.802 179.191 176.300 0.148 0.000 0.992 202 D CA 3.575 57.667 54.000 0.155 0.000 0.833 202 D CB -0.227 40.566 40.800 -0.012 0.000 0.954 202 D HN -0.429 7.915 8.370 0.087 0.078 0.455 203 V N 1.391 121.386 119.914 0.136 0.000 2.261 203 V HA -0.579 3.620 4.120 0.130 0.000 0.246 203 V C 1.484 177.618 176.094 0.066 0.000 1.047 203 V CA 4.384 66.748 62.300 0.107 0.000 1.015 203 V CB -0.220 31.651 31.823 0.079 0.000 0.642 203 V HN 0.301 8.568 8.190 0.129 0.000 0.446 204 K N -0.968 119.456 120.400 0.041 0.000 2.063 204 K HA -0.385 3.947 4.320 0.021 0.000 0.208 204 K C 2.915 179.572 176.600 0.094 0.000 1.048 204 K CA 3.294 59.601 56.287 0.032 0.000 0.928 204 K CB -0.215 32.284 32.500 -0.002 0.000 0.713 204 K HN -0.121 8.146 8.250 0.027 0.000 0.442 205 M N -2.438 117.236 119.600 0.124 0.000 2.117 205 M HA -0.303 4.411 4.480 0.391 0.000 0.262 205 M C 2.185 178.719 176.300 0.390 0.000 1.065 205 M CA 2.196 57.664 55.300 0.281 0.000 1.114 205 M CB -0.368 32.354 32.600 0.203 0.000 1.361 205 M HN -0.017 8.298 8.290 0.059 0.010 0.408 206 M N 0.305 120.088 119.600 0.304 0.000 2.279 206 M HA -0.377 4.313 4.480 0.350 0.000 0.264 206 M C 1.286 177.630 176.300 0.073 0.000 1.062 206 M CA 3.745 59.145 55.300 0.167 0.000 1.099 206 M CB -0.408 32.132 32.600 -0.100 0.000 1.394 206 M HN 0.019 8.351 8.290 0.217 0.088 0.426 207 E N -0.195 120.032 120.200 0.045 0.000 2.097 207 E HA -0.533 3.788 4.350 -0.049 0.000 0.196 207 E C 2.094 178.663 176.600 -0.052 0.000 1.000 207 E CA 3.485 59.872 56.400 -0.022 0.000 0.804 207 E CB -0.544 29.137 29.700 -0.032 0.000 0.740 207 E HN -0.091 8.184 8.360 0.070 0.126 0.454 208 R N -2.949 117.521 120.500 -0.050 0.000 2.092 208 R HA -0.172 4.218 4.340 -0.173 -0.153 0.231 208 R C 2.547 178.748 176.300 -0.165 0.000 1.119 208 R CA 2.044 58.043 56.100 -0.169 0.000 0.970 208 R CB -0.334 29.748 30.300 -0.364 0.000 0.864 208 R HN -0.647 7.616 8.270 0.035 0.028 0.440 209 V N 0.034 119.872 119.914 -0.127 0.000 2.379 209 V HA -0.304 3.688 4.120 -0.214 0.000 0.245 209 V C 1.763 177.828 176.094 -0.048 0.000 1.044 209 V CA 2.785 65.004 62.300 -0.134 0.000 1.036 209 V CB -0.913 30.869 31.823 -0.067 0.000 0.664 209 V HN -0.825 7.229 8.190 -0.037 0.113 0.453 210 V N 0.796 120.687 119.914 -0.039 0.000 2.379 210 V HA -0.408 3.697 4.120 -0.026 0.000 0.245 210 V C 1.763 177.808 176.094 -0.081 0.000 1.044 210 V CA 4.739 67.008 62.300 -0.050 0.000 1.036 210 V CB -0.373 31.410 31.823 -0.067 0.000 0.664 210 V HN 0.446 8.617 8.190 -0.031 0.000 0.453 211 E N -0.759 119.379 120.200 -0.103 0.000 2.118 211 E HA -0.475 3.740 4.350 -0.226 0.000 0.195 211 E C 2.109 178.677 176.600 -0.054 0.000 0.992 211 E CA 3.053 59.376 56.400 -0.128 0.000 0.804 211 E CB -0.774 28.866 29.700 -0.099 0.000 0.741 211 E HN 0.034 8.336 8.360 -0.097 0.000 0.458 212 Q N -0.862 118.945 119.800 0.012 0.000 1.967 212 Q HA -0.265 4.222 4.340 0.245 0.000 0.202 212 Q C 2.788 178.816 176.000 0.047 0.000 0.985 212 Q CA 2.667 58.526 55.803 0.093 0.000 0.839 212 Q CB 0.044 28.816 28.738 0.057 0.000 0.906 212 Q HN -0.757 7.415 8.270 -0.029 0.081 0.423 213 M N 0.310 119.927 119.600 0.028 0.000 2.106 213 M HA -0.477 4.033 4.480 0.049 0.000 0.259 213 M C 2.656 178.986 176.300 0.049 0.000 1.068 213 M CA 4.622 59.946 55.300 0.041 0.000 1.100 213 M CB -0.110 32.514 32.600 0.041 0.000 1.351 213 M HN 0.507 8.695 8.290 0.012 0.108 0.404 214 c N -1.691 116.943 118.600 0.056 0.000 2.413 214 c HA -0.284 4.382 4.570 0.160 0.000 0.277 214 c C 2.483 176.741 174.090 0.280 0.000 1.265 214 c CA 4.427 60.848 56.329 0.153 0.000 1.752 214 c CB -2.047 40.518 42.510 0.092 0.000 1.998 214 c HN -0.124 8.103 8.230 0.012 0.010 0.489 215 V N -0.172 119.861 119.914 0.198 0.000 2.331 215 V HA -0.310 4.163 4.120 0.588 0.000 0.242 215 V C 1.589 177.701 176.094 0.030 0.000 1.034 215 V CA 3.435 65.828 62.300 0.154 0.000 1.027 215 V CB -0.568 30.988 31.823 -0.445 0.000 0.667 215 V HN 0.197 8.275 8.190 0.042 0.137 0.457 216 T N 1.393 115.966 114.554 0.030 0.000 2.714 216 T HA -0.535 3.837 4.350 0.038 0.000 0.268 216 T C 1.419 176.111 174.700 -0.013 0.000 1.036 216 T CA 4.026 66.143 62.100 0.028 0.000 1.148 216 T CB -0.336 68.563 68.868 0.052 0.000 0.856 216 T HN 0.375 8.521 8.240 0.045 0.121 0.462 217 Q N 0.174 119.953 119.800 -0.036 0.000 1.889 217 Q HA -0.230 4.059 4.340 -0.086 0.000 0.211 217 Q C 1.717 177.632 176.000 -0.143 0.000 0.988 217 Q CA 2.387 58.115 55.803 -0.125 0.000 0.861 217 Q CB 0.050 28.628 28.738 -0.266 0.000 0.922 217 Q HN -0.128 8.117 8.270 -0.008 0.020 0.425 218 Y N -2.500 117.566 120.300 -0.391 0.000 2.578 218 Y HA -0.019 4.367 4.550 -0.272 0.000 0.297 218 Y C 1.607 177.414 175.900 -0.156 0.000 1.176 218 Y CA -0.359 57.551 58.100 -0.316 0.000 1.315 218 Y CB -1.256 36.952 38.460 -0.420 0.000 1.031 218 Y HN -0.753 7.545 8.280 0.030 0.000 0.524 219 Q N 1.419 120.954 119.800 -0.441 0.000 2.290 219 Q HA -0.459 3.680 4.340 -0.422 -0.052 0.211 219 Q C 2.253 178.130 176.000 -0.204 0.000 0.991 219 Q CA 3.332 58.944 55.803 -0.318 0.000 0.893 219 Q CB -1.151 27.514 28.738 -0.121 0.000 0.913 219 Q HN 0.695 8.658 8.270 -0.256 0.153 0.428 220 K N -2.462 117.848 120.400 -0.149 0.000 2.360 220 K HA -0.228 4.055 4.320 -0.061 0.000 0.201 220 K C 1.382 177.935 176.600 -0.079 0.000 1.046 220 K CA 2.433 58.671 56.287 -0.082 0.000 0.940 220 K CB -0.476 31.996 32.500 -0.047 0.000 0.748 220 K HN -0.605 7.502 8.250 -0.152 0.053 0.465 221 E N -1.477 118.646 120.200 -0.129 0.000 2.192 221 E HA 0.129 4.453 4.350 -0.044 0.000 0.196 221 E C 1.669 178.192 176.600 -0.128 0.000 0.922 221 E CA 1.636 57.981 56.400 -0.091 0.000 0.924 221 E CB 0.692 30.367 29.700 -0.041 0.000 0.911 221 E HN -0.090 7.986 8.360 -0.222 0.151 0.478 222 S N 1.914 117.414 115.700 -0.333 0.000 2.584 222 S HA -0.200 4.282 4.470 0.020 0.000 0.240 222 S C 1.261 175.806 174.600 -0.093 0.000 0.975 222 S CA 1.875 59.896 58.200 -0.299 0.000 0.949 222 S CB -0.321 62.270 63.200 -1.016 0.000 0.761 222 S HN -0.326 7.648 8.310 -0.560 0.000 0.536 223 Q N 2.039 121.793 119.800 -0.075 0.000 2.308 223 Q HA -0.320 4.167 4.340 0.055 -0.114 0.209 223 Q C 1.312 177.330 176.000 0.030 0.000 0.985 223 Q CA 2.552 58.359 55.803 0.008 0.000 0.881 223 Q CB -0.253 28.479 28.738 -0.010 0.000 0.917 223 Q HN -0.133 7.926 8.270 -0.116 0.141 0.443 224 A N -1.532 121.296 122.820 0.014 0.000 1.940 224 A HA -0.204 4.091 4.320 -0.042 0.000 0.219 224 A C 0.928 178.483 177.584 -0.049 0.000 1.176 224 A CA 2.181 54.200 52.037 -0.030 0.000 0.631 224 A CB -0.219 18.744 19.000 -0.060 0.000 0.814 224 A HN -0.281 7.846 8.150 0.004 0.025 0.446 225 Y N -3.516 116.801 120.300 0.029 0.000 2.230 225 Y HA -0.210 4.390 4.550 0.084 0.000 0.294 225 Y C 0.962 176.963 175.900 0.168 0.000 1.120 225 Y CA 2.239 60.393 58.100 0.090 0.000 1.129 225 Y CB 1.118 39.637 38.460 0.098 0.000 1.040 225 Y HN -0.690 7.622 8.280 0.269 0.130 0.519 226 Y N 0.000 120.397 120.300 0.162 0.000 2.660 226 Y HA 0.000 4.626 4.550 0.127 0.000 0.201 226 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 226 Y CB 0.000 38.505 38.460 0.074 0.000 1.050 226 Y HN 0.000 8.491 8.280 0.352 0.000 0.758