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 2dn7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPGR PTMMISTTAM NTALLQWHPP KELPGELLGY RLQYCRADEA DATA SEQUENCE RPNTIDFGKD DQHFTVTGLH KGTTYIFRLA AKNRAGLGEE FEKEIRTPED DATA SEQUENCE LSGPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.685 116.386 115.700 0.001 0.000 3.614 2 S HA -0.225 4.245 4.470 0.000 0.000 0.360 2 S C -0.310 174.291 174.600 0.001 0.000 1.023 2 S CA -0.240 57.961 58.200 0.001 0.000 1.114 2 S CB -0.808 62.392 63.200 0.001 0.000 0.907 2 S HN 0.082 8.392 8.310 0.000 0.000 0.470 3 S N -5.487 110.214 115.700 0.001 0.000 3.491 3 S HA -0.436 4.035 4.470 0.002 0.000 0.371 3 S C 0.526 175.127 174.600 0.003 0.000 0.980 3 S CA 0.074 58.275 58.200 0.002 0.000 1.204 3 S CB -1.243 61.958 63.200 0.002 0.000 0.915 3 S HN 0.242 8.548 8.310 0.001 0.005 0.482 4 G N 1.299 110.101 108.800 0.003 0.000 3.076 4 G HA2 -0.391 3.571 3.960 0.004 0.000 0.256 4 G HA3 -0.391 3.572 3.960 0.004 0.000 0.256 4 G C -0.835 174.068 174.900 0.004 0.000 1.589 4 G CA 0.044 45.147 45.100 0.004 0.000 1.044 4 G HN -0.222 7.975 8.290 0.003 0.095 0.563 5 S N -0.423 115.279 115.700 0.004 0.000 3.561 5 S HA -0.367 4.105 4.470 0.005 0.000 0.318 5 S C -0.123 174.480 174.600 0.006 0.000 1.181 5 S CA -0.095 58.108 58.200 0.004 0.000 0.916 5 S CB -0.183 63.019 63.200 0.003 0.000 0.966 5 S HN 0.260 8.573 8.310 0.005 0.000 0.550 6 S N -0.247 115.457 115.700 0.007 0.000 2.349 6 S HA -0.172 4.303 4.470 0.008 0.000 0.216 6 S C 0.469 175.076 174.600 0.012 0.000 1.033 6 S CA 1.930 60.136 58.200 0.009 0.000 1.021 6 S CB 0.633 63.839 63.200 0.010 0.000 0.968 6 S HN -0.223 8.060 8.310 0.007 0.032 0.426 7 G N -1.427 107.381 108.800 0.014 0.000 2.479 7 G HA2 -0.125 3.845 3.960 0.016 0.000 0.686 7 G HA3 -0.125 3.846 3.960 0.018 0.000 0.686 7 G C -2.892 172.023 174.900 0.024 0.000 1.295 7 G CA -0.981 44.130 45.100 0.018 0.000 0.922 7 G HN -0.614 7.684 8.290 0.013 0.000 0.582 8 P HA 0.121 4.707 4.420 0.037 -0.143 0.274 8 P C 0.002 177.329 177.300 0.046 0.000 1.260 8 P CA -0.730 62.394 63.100 0.040 0.000 0.793 8 P CB 1.248 32.977 31.700 0.048 0.000 1.048 9 G N -2.189 106.644 108.800 0.055 0.000 2.504 9 G HA2 0.022 4.194 3.960 0.051 0.000 0.257 9 G HA3 0.022 4.021 3.960 0.064 0.000 0.257 9 G C -1.732 173.216 174.900 0.080 0.000 1.451 9 G CA -0.975 44.162 45.100 0.062 0.000 1.059 9 G HN 0.300 8.625 8.290 0.058 0.000 0.550 10 R N -1.136 119.425 120.500 0.102 0.000 2.338 10 R HA 0.397 4.813 4.340 0.127 0.000 0.317 10 R C -1.856 174.549 176.300 0.174 0.000 0.968 10 R CA -3.154 53.034 56.100 0.147 0.000 0.849 10 R CB 0.069 30.475 30.300 0.175 0.000 1.128 10 R HN -0.005 8.322 8.270 0.096 0.000 0.448 11 P HA 0.020 4.514 4.420 0.122 0.000 0.272 11 P C -0.680 176.632 177.300 0.020 0.000 1.230 11 P CA -0.675 62.481 63.100 0.093 0.000 0.788 11 P CB 0.887 32.602 31.700 0.026 0.000 0.949 12 T N 3.896 118.454 114.554 0.007 0.000 2.794 12 T HA 0.128 4.309 4.350 -0.282 0.000 0.304 12 T C -1.431 173.133 174.700 -0.227 0.000 0.973 12 T CA 0.237 62.254 62.100 -0.137 0.000 0.972 12 T CB -0.164 68.711 68.868 0.011 0.000 0.952 12 T HN 0.068 8.365 8.240 0.095 0.000 0.509 13 M N 7.754 126.960 119.600 -0.656 0.000 2.233 13 M HA 0.076 4.504 4.480 -0.086 0.000 0.355 13 M C -1.226 174.882 176.300 -0.320 0.000 1.191 13 M CA 0.128 55.182 55.300 -0.409 0.000 1.101 13 M CB 2.027 34.330 32.600 -0.495 0.000 1.592 13 M HN 0.193 7.656 8.290 -1.377 0.000 0.461 14 M N 5.896 125.415 119.600 -0.136 0.000 2.067 14 M HA 0.282 4.702 4.480 -0.100 0.000 0.286 14 M C -1.615 174.617 176.300 -0.114 0.000 0.922 14 M CA -0.685 54.554 55.300 -0.101 0.000 0.937 14 M CB 2.039 34.605 32.600 -0.057 0.000 1.550 14 M HN 0.748 8.893 8.290 -0.064 0.106 0.433 15 I N 4.996 125.490 120.570 -0.127 0.000 2.331 15 I HA 0.516 4.757 4.170 -0.229 -0.208 0.292 15 I C -0.012 176.036 176.117 -0.115 0.000 0.998 15 I CA -0.766 60.424 61.300 -0.184 0.000 1.267 15 I CB 1.487 39.328 38.000 -0.264 0.000 1.386 15 I HN 0.373 8.529 8.210 -0.091 0.000 0.476 16 S N 8.559 124.185 115.700 -0.124 0.000 2.594 16 S HA 0.443 4.877 4.470 -0.059 0.000 0.296 16 S C -1.456 173.092 174.600 -0.085 0.000 1.124 16 S CA -1.043 57.106 58.200 -0.084 0.000 1.011 16 S CB 2.799 65.952 63.200 -0.078 0.000 1.016 16 S HN 0.366 8.581 8.310 -0.159 0.000 0.485 17 T N 4.149 118.670 114.554 -0.055 0.000 2.749 17 T HA 0.428 4.878 4.350 -0.062 -0.138 0.295 17 T C 0.307 174.980 174.700 -0.044 0.000 0.936 17 T CA -0.807 61.266 62.100 -0.046 0.000 1.060 17 T CB 0.177 69.035 68.868 -0.016 0.000 0.904 17 T HN 0.403 8.620 8.240 -0.038 0.000 0.500 18 T N 6.378 120.900 114.554 -0.054 0.000 3.391 18 T HA 0.162 4.485 4.350 -0.044 0.000 0.233 18 T C 0.531 175.206 174.700 -0.041 0.000 0.960 18 T CA -0.897 61.172 62.100 -0.051 0.000 1.342 18 T CB 0.864 69.691 68.868 -0.067 0.000 1.124 18 T HN -0.056 8.145 8.240 -0.064 0.000 0.396 19 A N 1.590 124.382 122.820 -0.047 0.000 2.313 19 A HA 0.099 4.400 4.320 -0.032 0.000 0.261 19 A C 0.000 177.569 177.584 -0.025 0.000 1.090 19 A CA -0.770 51.245 52.037 -0.037 0.000 0.807 19 A CB 0.659 19.633 19.000 -0.044 0.000 1.055 19 A HN -0.188 7.927 8.150 -0.059 0.000 0.492 20 M N 1.702 121.292 119.600 -0.017 0.000 2.268 20 M HA -0.194 4.285 4.480 -0.001 0.000 0.349 20 M C -0.376 175.923 176.300 -0.002 0.000 1.485 20 M CA 1.708 57.005 55.300 -0.006 0.000 1.094 20 M CB 0.104 32.702 32.600 -0.004 0.000 1.843 20 M HN 0.148 8.427 8.290 -0.018 0.000 0.460 21 N N -1.532 117.174 118.700 0.010 0.000 2.776 21 N HA -0.324 4.440 4.740 0.040 0.000 0.249 21 N C -1.694 173.815 175.510 -0.001 0.000 1.111 21 N CA 1.127 54.189 53.050 0.021 0.000 0.711 21 N CB -1.814 36.690 38.487 0.027 0.000 1.065 21 N HN 0.481 8.869 8.380 0.014 0.000 0.556 22 T N -5.947 108.594 114.554 -0.021 0.000 2.971 22 T HA 0.673 5.167 4.350 -0.055 -0.177 0.304 22 T C -2.226 172.433 174.700 -0.069 0.000 1.038 22 T CA -1.582 60.487 62.100 -0.051 0.000 1.007 22 T CB 3.054 71.885 68.868 -0.061 0.000 1.055 22 T HN -0.645 7.569 8.240 -0.016 0.016 0.451 23 A N 5.173 127.934 122.820 -0.099 0.000 2.311 23 A HA 0.322 4.575 4.320 -0.113 0.000 0.306 23 A C -2.298 175.175 177.584 -0.185 0.000 1.189 23 A CA -1.613 50.342 52.037 -0.137 0.000 0.791 23 A CB 2.349 21.259 19.000 -0.150 0.000 1.172 23 A HN 0.774 8.862 8.150 -0.103 0.000 0.481 24 L N 5.690 126.809 121.223 -0.174 0.000 2.319 24 L HA 0.223 4.457 4.340 -0.177 0.000 0.280 24 L C -1.703 175.049 176.870 -0.197 0.000 1.099 24 L CA -0.532 54.201 54.840 -0.178 0.000 0.828 24 L CB 1.439 43.401 42.059 -0.162 0.000 1.150 24 L HN 0.285 8.426 8.230 -0.149 0.000 0.442 25 L N 7.148 128.281 121.223 -0.149 0.000 2.282 25 L HA 0.309 4.545 4.340 -0.173 0.000 0.288 25 L C -1.170 175.633 176.870 -0.111 0.000 1.033 25 L CA -0.502 54.285 54.840 -0.088 0.000 0.807 25 L CB 0.462 42.585 42.059 0.107 0.000 1.209 25 L HN 0.937 9.098 8.230 -0.114 0.000 0.423 26 Q N 1.906 121.638 119.800 -0.113 0.000 2.269 26 Q HA 0.647 4.842 4.340 -0.523 -0.168 0.263 26 Q C -1.082 174.824 176.000 -0.158 0.000 0.983 26 Q CA -0.873 54.770 55.803 -0.266 0.000 0.777 26 Q CB 2.918 31.539 28.738 -0.196 0.000 1.273 26 Q HN 0.004 8.236 8.270 -0.063 0.000 0.440 27 W N 2.592 123.706 121.300 -0.311 0.000 3.021 27 W HA 0.934 5.652 4.660 -0.219 -0.189 0.337 27 W C -2.096 174.196 176.519 -0.379 0.000 1.171 27 W CA -2.346 54.817 57.345 -0.304 0.000 1.060 27 W CB 2.705 31.953 29.460 -0.353 0.000 1.472 27 W HN 0.906 8.254 8.180 -1.209 0.107 0.594 28 H N -2.974 116.186 119.070 0.150 0.000 2.928 28 H HA 0.415 4.988 4.556 0.029 0.000 0.371 28 H C -2.307 173.137 175.328 0.193 0.000 1.186 28 H CA -1.330 54.775 56.048 0.095 0.000 1.134 28 H CB 3.890 33.669 29.762 0.028 0.000 1.824 28 H HN -0.282 8.182 8.280 0.306 0.000 0.554 29 P HA 0.120 4.728 4.420 0.312 0.000 0.271 29 P C -2.125 175.287 177.300 0.187 0.000 1.216 29 P CA -1.180 62.079 63.100 0.265 0.000 0.771 29 P CB -0.698 31.132 31.700 0.217 0.000 0.864 30 P HA 0.079 4.566 4.420 0.112 0.000 0.273 30 P C -0.528 176.825 177.300 0.088 0.000 1.250 30 P CA -0.884 62.285 63.100 0.116 0.000 0.793 30 P CB 1.330 33.096 31.700 0.109 0.000 1.011 31 K N -0.485 119.956 120.400 0.069 0.000 2.365 31 K HA 0.019 4.369 4.320 0.051 0.000 0.195 31 K C 0.497 177.124 176.600 0.045 0.000 1.079 31 K CA 0.584 56.902 56.287 0.051 0.000 0.979 31 K CB 0.807 33.332 32.500 0.041 0.000 0.929 31 K HN 0.386 8.679 8.250 0.070 0.000 0.523 32 E N 0.086 120.315 120.200 0.048 0.000 2.359 32 E HA -0.013 4.357 4.350 0.034 0.000 0.187 32 E C -1.142 175.482 176.600 0.040 0.000 1.081 32 E CA -0.397 56.027 56.400 0.040 0.000 0.929 32 E CB -0.158 29.567 29.700 0.040 0.000 1.086 32 E HN 0.080 8.473 8.360 0.056 0.000 0.462 33 L N 1.768 123.017 121.223 0.044 0.000 2.268 33 L HA 0.285 4.649 4.340 0.039 0.000 0.289 33 L C -2.311 174.577 176.870 0.030 0.000 1.064 33 L CA -3.314 51.550 54.840 0.041 0.000 0.824 33 L CB 1.166 43.256 42.059 0.051 0.000 1.202 33 L HN -0.545 7.592 8.230 0.047 0.122 0.433 34 P HA 0.130 4.561 4.420 0.018 0.000 0.267 34 P C -0.655 176.654 177.300 0.015 0.000 1.328 34 P CA 0.006 63.117 63.100 0.018 0.000 0.990 34 P CB -0.914 30.795 31.700 0.016 0.000 1.168 35 G N 6.281 115.090 108.800 0.014 0.000 2.178 35 G HA2 -0.189 3.776 3.960 0.009 0.000 0.147 35 G HA3 -0.189 3.776 3.960 0.008 0.000 0.147 35 G C -2.000 172.907 174.900 0.011 0.000 1.245 35 G CA -0.280 44.826 45.100 0.010 0.000 1.275 35 G HN -0.263 8.037 8.290 0.016 0.000 0.491 36 E N 0.665 120.869 120.200 0.006 0.000 2.356 36 E HA 0.186 4.543 4.350 0.012 0.000 0.275 36 E C -1.485 175.112 176.600 -0.005 0.000 0.904 36 E CA -1.222 55.181 56.400 0.004 0.000 0.757 36 E CB 2.260 31.960 29.700 -0.000 0.000 1.232 36 E HN 0.023 8.385 8.360 0.003 0.000 0.442 37 L N 4.809 126.029 121.223 -0.004 0.000 2.477 37 L HA -0.169 4.153 4.340 -0.030 0.000 0.272 37 L C -0.223 176.601 176.870 -0.078 0.000 1.157 37 L CA 1.340 56.160 54.840 -0.033 0.000 0.889 37 L CB 0.334 42.389 42.059 -0.007 0.000 1.158 37 L HN 0.534 8.769 8.230 0.009 0.000 0.473 38 L N 4.181 125.335 121.223 -0.115 0.000 2.653 38 L HA 0.314 4.596 4.340 -0.095 0.000 0.230 38 L C -0.199 176.548 176.870 -0.205 0.000 1.055 38 L CA -0.155 54.614 54.840 -0.119 0.000 0.880 38 L CB 1.127 43.143 42.059 -0.072 0.000 1.195 38 L HN 0.232 8.395 8.230 -0.112 0.000 0.492 39 G N -4.810 103.797 108.800 -0.322 0.000 2.320 39 G HA2 0.272 3.830 3.960 -0.808 0.000 0.296 39 G HA3 0.272 4.089 3.960 -0.239 0.000 0.296 39 G C -3.168 171.465 174.900 -0.446 0.000 1.306 39 G CA 0.974 45.781 45.100 -0.489 0.000 0.836 39 G HN -0.738 7.392 8.290 -0.266 0.000 0.517 40 Y N -6.128 114.222 120.300 0.084 0.000 2.604 40 Y HA 0.436 5.015 4.550 0.008 -0.024 0.331 40 Y C -2.768 173.161 175.900 0.048 0.000 1.158 40 Y CA -2.392 55.726 58.100 0.030 0.000 1.056 40 Y CB 2.240 40.681 38.460 -0.032 0.000 1.330 40 Y HN 0.220 8.535 8.280 0.058 0.000 0.457 41 R N 0.482 121.096 120.500 0.191 0.000 2.668 41 R HA 0.775 5.373 4.340 0.170 -0.157 0.279 41 R C -2.286 174.031 176.300 0.028 0.000 0.976 41 R CA -2.329 53.839 56.100 0.113 0.000 0.978 41 R CB 3.660 33.984 30.300 0.040 0.000 1.133 41 R HN 0.097 8.450 8.270 0.139 0.000 0.484 42 L N 3.675 124.948 121.223 0.083 0.000 2.356 42 L HA 0.641 5.068 4.340 -0.089 -0.140 0.277 42 L C -2.344 174.539 176.870 0.021 0.000 0.996 42 L CA -1.513 53.349 54.840 0.037 0.000 0.822 42 L CB 3.360 45.535 42.059 0.193 0.000 1.256 42 L HN 0.446 8.641 8.230 0.119 0.106 0.413 43 Q N 5.005 124.819 119.800 0.024 0.000 2.310 43 Q HA 0.627 5.092 4.340 -0.188 -0.237 0.270 43 Q C -1.569 174.445 176.000 0.024 0.000 1.025 43 Q CA -2.044 53.725 55.803 -0.058 0.000 0.772 43 Q CB 3.245 31.954 28.738 -0.047 0.000 1.253 43 Q HN 0.882 9.077 8.270 0.050 0.106 0.450 44 Y N -0.012 120.250 120.300 -0.063 0.000 2.442 44 Y HA 0.900 5.538 4.550 -0.255 -0.241 0.330 44 Y C -1.852 173.935 175.900 -0.189 0.000 1.100 44 Y CA -2.157 55.785 58.100 -0.264 0.000 1.034 44 Y CB 2.366 40.436 38.460 -0.651 0.000 1.285 44 Y HN -0.264 7.674 8.280 -0.569 0.000 0.440 45 C N 1.820 121.148 119.300 0.048 0.000 3.316 45 C HA 0.283 4.874 4.460 0.219 0.000 0.360 45 C C -1.462 173.570 174.990 0.070 0.000 1.560 45 C CA -2.014 57.064 59.018 0.100 0.000 1.229 45 C CB 3.837 31.563 27.740 -0.024 0.000 1.823 45 C HN -0.000 8.226 8.230 -0.007 0.000 0.440 46 R N -0.090 120.352 120.500 -0.097 0.000 2.707 46 R HA -0.028 3.840 4.340 -0.787 0.000 0.270 46 R C 1.370 177.539 176.300 -0.218 0.000 1.083 46 R CA 1.337 57.209 56.100 -0.379 0.000 1.182 46 R CB 0.583 30.668 30.300 -0.359 0.000 1.084 46 R HN 0.344 8.587 8.270 -0.045 0.000 0.528 47 A N 1.279 123.959 122.820 -0.234 0.000 2.235 47 A HA -0.070 4.195 4.320 -0.092 0.000 0.208 47 A C -0.235 177.291 177.584 -0.097 0.000 1.172 47 A CA 1.966 53.928 52.037 -0.126 0.000 0.786 47 A CB -0.179 18.759 19.000 -0.104 0.000 0.804 47 A HN 0.401 8.350 8.150 -0.336 0.000 0.479 48 D N -4.870 115.463 120.400 -0.112 0.000 2.469 48 D HA 0.080 4.683 4.640 -0.061 0.000 0.213 48 D C -0.919 175.340 176.300 -0.068 0.000 1.135 48 D CA -0.547 53.406 54.000 -0.078 0.000 0.834 48 D CB 1.160 41.916 40.800 -0.074 0.000 1.009 48 D HN -0.070 8.118 8.370 -0.153 0.090 0.507 49 E N 0.616 120.770 120.200 -0.078 0.000 2.231 49 E HA 0.162 4.481 4.350 -0.052 0.000 0.277 49 E C -0.730 175.840 176.600 -0.050 0.000 0.999 49 E CA -0.847 55.517 56.400 -0.061 0.000 0.827 49 E CB 1.320 30.982 29.700 -0.065 0.000 1.101 49 E HN -0.704 7.473 8.360 -0.098 0.124 0.393 50 A N 2.381 125.177 122.820 -0.041 0.000 2.303 50 A HA 0.130 4.428 4.320 -0.036 0.000 0.217 50 A C 0.197 177.758 177.584 -0.038 0.000 1.205 50 A CA 0.275 52.290 52.037 -0.036 0.000 0.875 50 A CB 0.702 19.684 19.000 -0.030 0.000 0.910 50 A HN 0.300 8.427 8.150 -0.039 0.000 0.501 51 R N 0.829 121.303 120.500 -0.043 0.000 2.278 51 R HA 0.285 4.597 4.340 -0.046 0.000 0.322 51 R C -2.685 173.576 176.300 -0.065 0.000 1.058 51 R CA -2.697 53.374 56.100 -0.048 0.000 0.991 51 R CB 0.527 30.802 30.300 -0.043 0.000 1.140 51 R HN -0.162 8.035 8.270 -0.043 0.047 0.518 52 P HA 0.029 4.383 4.420 -0.110 0.000 0.271 52 P C -1.428 175.780 177.300 -0.153 0.000 1.216 52 P CA -0.869 62.168 63.100 -0.106 0.000 0.771 52 P CB 0.944 32.594 31.700 -0.083 0.000 0.864 53 N N 4.092 122.640 118.700 -0.253 0.000 2.402 53 N HA -0.017 4.598 4.740 -0.208 0.000 0.259 53 N C -0.389 174.927 175.510 -0.322 0.000 1.167 53 N CA 0.194 53.054 53.050 -0.318 0.000 0.949 53 N CB 0.241 38.432 38.487 -0.494 0.000 1.212 53 N HN -0.015 8.192 8.380 -0.288 0.000 0.493 54 T N 5.548 119.984 114.554 -0.196 0.000 2.901 54 T HA 0.010 4.388 4.350 -0.143 -0.113 0.301 54 T C -0.604 173.993 174.700 -0.172 0.000 1.012 54 T CA 1.766 63.774 62.100 -0.153 0.000 1.135 54 T CB 0.692 69.499 68.868 -0.103 0.000 0.936 54 T HN -0.174 7.972 8.240 -0.158 0.000 0.539 55 I N 5.577 126.052 120.570 -0.158 0.000 2.656 55 I HA 0.116 4.129 4.170 -0.262 0.000 0.292 55 I C -2.059 173.903 176.117 -0.259 0.000 1.144 55 I CA -0.794 60.355 61.300 -0.252 0.000 1.038 55 I CB 4.761 42.576 38.000 -0.308 0.000 1.244 55 I HN -0.057 8.088 8.210 -0.108 0.000 0.420 56 D N 4.813 124.996 120.400 -0.360 0.000 2.198 56 D HA 0.127 4.721 4.640 -0.076 0.000 0.245 56 D C -1.217 174.835 176.300 -0.413 0.000 1.079 56 D CA -0.016 53.842 54.000 -0.237 0.000 0.854 56 D CB 1.381 42.092 40.800 -0.148 0.000 1.148 56 D HN 0.170 8.311 8.370 -0.382 0.000 0.456 57 F N 4.672 124.704 119.950 0.136 0.000 2.565 57 F HA 0.228 4.874 4.527 0.198 0.000 0.313 57 F C -0.612 175.368 175.800 0.301 0.000 1.091 57 F CA -0.898 57.272 58.000 0.283 0.000 0.915 57 F CB 4.486 43.737 39.000 0.417 0.000 1.208 57 F HN -0.015 8.443 8.300 0.263 0.000 0.453 58 G N -0.345 108.715 108.800 0.433 0.000 2.448 58 G HA2 0.196 4.168 3.960 0.021 0.000 0.285 58 G HA3 0.196 4.233 3.960 0.129 0.000 0.285 58 G C 0.055 175.007 174.900 0.087 0.000 1.176 58 G CA -1.455 43.740 45.100 0.158 0.000 0.852 58 G HN 0.197 8.772 8.290 0.475 0.000 0.530 59 K N 1.576 121.842 120.400 -0.223 0.000 2.259 59 K HA -0.398 3.497 4.320 -0.708 0.000 0.206 59 K C 0.917 177.570 176.600 0.088 0.000 1.044 59 K CA 3.138 59.274 56.287 -0.252 0.000 0.931 59 K CB -0.466 31.938 32.500 -0.160 0.000 0.726 59 K HN -0.070 8.054 8.250 -0.209 0.000 0.467 60 D N -1.137 119.322 120.400 0.098 0.000 2.137 60 D HA -0.092 4.567 4.640 0.032 0.000 0.202 60 D C -0.284 176.045 176.300 0.047 0.000 0.970 60 D CA 1.995 56.036 54.000 0.068 0.000 0.837 60 D CB -0.249 40.580 40.800 0.049 0.000 0.981 60 D HN -0.080 8.279 8.370 0.074 0.055 0.475 61 D N 1.315 121.838 120.400 0.204 0.000 2.380 61 D HA -0.137 4.440 4.640 -0.105 0.000 0.270 61 D C -0.742 175.417 176.300 -0.236 0.000 1.363 61 D CA 1.499 55.562 54.000 0.106 0.000 1.057 61 D CB -0.849 40.289 40.800 0.564 0.000 1.096 61 D HN 0.083 8.532 8.370 0.307 0.105 0.524 62 Q N -0.322 118.940 119.800 -0.896 0.000 2.282 62 Q HA -0.002 3.377 4.340 -1.601 0.000 0.206 62 Q C -1.770 172.885 176.000 -2.242 0.000 0.878 62 Q CA 0.117 55.014 55.803 -1.511 0.000 0.944 62 Q CB 1.291 29.441 28.738 -0.979 0.000 1.100 62 Q HN -0.252 7.439 8.270 -0.966 0.000 0.509 63 H N -7.864 110.328 119.070 -1.463 0.000 3.014 63 H HA 0.363 4.062 4.556 -1.553 -0.075 0.337 63 H C -2.484 172.591 175.328 -0.421 0.000 1.320 63 H CA -1.914 53.474 56.048 -1.100 0.000 1.128 63 H CB 2.770 32.168 29.762 -0.606 0.000 1.862 63 H HN -0.920 6.425 8.280 -1.453 0.063 0.536 64 F N -1.328 118.536 119.950 -0.143 0.000 2.631 64 F HA 0.355 4.958 4.527 0.126 0.000 0.308 64 F C -2.218 173.595 175.800 0.022 0.000 1.097 64 F CA -1.107 56.928 58.000 0.058 0.000 0.952 64 F CB 3.779 42.901 39.000 0.203 0.000 1.307 64 F HN 0.614 8.810 8.300 0.028 0.121 0.450 65 T N 5.972 120.059 114.554 -0.779 0.000 2.772 65 T HA 0.135 4.295 4.350 -0.318 0.000 0.288 65 T C -1.284 173.059 174.700 -0.595 0.000 0.994 65 T CA 0.184 61.959 62.100 -0.541 0.000 0.951 65 T CB 0.989 69.621 68.868 -0.394 0.000 0.933 65 T HN 0.271 7.645 8.240 -1.442 0.000 0.447 66 V N 9.543 129.299 119.914 -0.263 0.000 2.384 66 V HA 0.180 4.248 4.120 -0.087 0.000 0.287 66 V C -1.264 174.775 176.094 -0.093 0.000 1.020 66 V CA -0.725 61.506 62.300 -0.116 0.000 0.850 66 V CB 1.330 33.122 31.823 -0.052 0.000 0.987 66 V HN 0.084 8.149 8.190 -0.210 0.000 0.436 67 T N 2.763 117.287 114.554 -0.050 0.000 2.907 67 T HA 0.496 4.968 4.350 -0.038 -0.144 0.292 67 T C 0.751 175.462 174.700 0.018 0.000 1.043 67 T CA -2.179 59.904 62.100 -0.028 0.000 1.003 67 T CB 2.190 71.036 68.868 -0.036 0.000 1.084 67 T HN 0.126 8.351 8.240 -0.026 0.000 0.483 68 G N 1.949 110.767 108.800 0.029 0.000 2.159 68 G HA2 -0.421 3.573 3.960 0.056 0.000 0.227 68 G HA3 -0.421 3.589 3.960 0.083 0.000 0.227 68 G C -0.859 174.120 174.900 0.131 0.000 0.986 68 G CA -0.134 45.009 45.100 0.071 0.000 0.651 68 G HN 0.533 8.832 8.290 0.014 0.000 0.523 69 L N -0.142 121.129 121.223 0.081 0.000 2.525 69 L HA -0.326 4.069 4.340 0.092 0.000 0.278 69 L C 0.323 177.355 176.870 0.271 0.000 1.218 69 L CA 0.328 55.225 54.840 0.095 0.000 0.878 69 L CB 0.096 42.108 42.059 -0.078 0.000 1.127 69 L HN -0.652 7.541 8.230 0.028 0.054 0.492 70 H N 4.158 123.354 119.070 0.210 0.000 3.026 70 H HA -0.109 4.524 4.556 0.129 0.000 0.289 70 H C -0.719 174.722 175.328 0.188 0.000 1.022 70 H CA 0.028 56.195 56.048 0.197 0.000 1.477 70 H CB 0.140 30.029 29.762 0.212 0.000 1.510 70 H HN -0.303 8.336 8.280 0.598 0.000 0.535 71 K N 2.036 122.546 120.400 0.184 0.000 2.319 71 K HA -0.295 4.112 4.320 0.146 0.000 0.265 71 K C 1.005 177.681 176.600 0.127 0.000 1.000 71 K CA 0.212 56.579 56.287 0.132 0.000 0.943 71 K CB 0.171 32.712 32.500 0.068 0.000 0.950 71 K HN 0.043 8.359 8.250 0.110 0.000 0.485 72 G N 1.868 110.732 108.800 0.108 0.000 2.249 72 G HA2 -0.439 3.637 3.960 0.073 0.000 0.273 72 G HA3 -0.439 3.560 3.960 0.064 0.000 0.273 72 G C -1.033 173.918 174.900 0.086 0.000 1.036 72 G CA 0.684 45.833 45.100 0.083 0.000 0.824 72 G HN 0.282 8.533 8.290 0.105 0.102 0.504 73 T N 1.701 116.330 114.554 0.124 0.000 2.881 73 T HA 0.233 4.587 4.350 0.007 0.000 0.290 73 T C -0.956 173.771 174.700 0.045 0.000 1.000 73 T CA -0.804 61.328 62.100 0.054 0.000 0.978 73 T CB 2.745 71.641 68.868 0.047 0.000 0.997 73 T HN -0.530 7.794 8.240 0.175 0.020 0.443 74 T N 8.786 123.305 114.554 -0.059 0.000 2.832 74 T HA 0.261 4.844 4.350 0.104 -0.171 0.296 74 T C -1.307 173.294 174.700 -0.166 0.000 0.968 74 T CA 1.366 63.457 62.100 -0.016 0.000 1.107 74 T CB 0.743 69.604 68.868 -0.013 0.000 0.916 74 T HN 0.370 8.558 8.240 -0.086 0.000 0.517 75 Y N 4.559 124.880 120.300 0.034 0.000 2.598 75 Y HA 0.275 4.886 4.550 -0.064 -0.100 0.340 75 Y C -1.173 174.717 175.900 -0.017 0.000 1.038 75 Y CA -1.009 57.069 58.100 -0.036 0.000 1.100 75 Y CB 4.864 43.268 38.460 -0.095 0.000 1.281 75 Y HN -0.152 8.296 8.280 0.280 0.000 0.488 76 I N -0.750 119.861 120.570 0.069 0.000 2.493 76 I HA 0.426 4.889 4.170 0.172 -0.190 0.279 76 I C -1.206 174.928 176.117 0.028 0.000 1.045 76 I CA -0.793 60.555 61.300 0.080 0.000 1.106 76 I CB 1.533 39.561 38.000 0.046 0.000 1.216 76 I HN 0.209 8.441 8.210 0.037 0.000 0.459 77 F N 7.811 127.881 119.950 0.199 0.000 2.384 77 F HA 0.291 5.092 4.527 0.270 -0.112 0.338 77 F C -0.787 175.111 175.800 0.163 0.000 1.103 77 F CA -0.060 58.059 58.000 0.197 0.000 1.157 77 F CB 2.273 41.355 39.000 0.137 0.000 1.167 77 F HN 0.236 8.822 8.300 0.477 0.000 0.529 78 R N -0.598 120.078 120.500 0.293 0.000 2.604 78 R HA 0.882 5.608 4.340 0.244 -0.240 0.281 78 R C -2.194 174.148 176.300 0.069 0.000 1.020 78 R CA -1.373 54.835 56.100 0.180 0.000 0.899 78 R CB 4.473 34.837 30.300 0.106 0.000 1.205 78 R HN 0.913 9.281 8.270 0.315 0.091 0.450 79 L N 2.336 123.569 121.223 0.017 0.000 2.371 79 L HA 0.943 5.325 4.340 -0.203 -0.164 0.262 79 L C -2.669 174.157 176.870 -0.073 0.000 1.006 79 L CA -1.953 52.784 54.840 -0.170 0.000 0.818 79 L CB 5.321 47.103 42.059 -0.461 0.000 1.354 79 L HN -0.146 8.159 8.230 0.125 0.000 0.415 80 A N 0.775 123.541 122.820 -0.090 0.000 2.549 80 A HA 0.671 5.117 4.320 0.028 -0.109 0.297 80 A C -2.557 175.066 177.584 0.065 0.000 1.061 80 A CA -1.296 50.745 52.037 0.007 0.000 0.690 80 A CB 3.906 22.920 19.000 0.024 0.000 1.287 80 A HN -0.189 7.868 8.150 -0.155 0.000 0.402 81 A N 0.043 122.920 122.820 0.096 0.000 2.304 81 A HA 0.234 4.706 4.320 0.253 0.000 0.301 81 A C -1.807 175.828 177.584 0.086 0.000 1.132 81 A CA -1.181 50.943 52.037 0.146 0.000 0.819 81 A CB 1.943 21.025 19.000 0.136 0.000 1.094 81 A HN 0.352 8.548 8.150 0.077 0.000 0.492 82 K N 1.964 122.396 120.400 0.054 0.000 2.413 82 K HA 0.640 5.093 4.320 0.021 -0.121 0.257 82 K C -1.362 175.229 176.600 -0.014 0.000 0.946 82 K CA -1.722 54.571 56.287 0.010 0.000 0.823 82 K CB 3.152 35.648 32.500 -0.008 0.000 1.109 82 K HN 0.172 8.451 8.250 0.048 0.000 0.427 83 N N 5.412 124.111 118.700 -0.002 0.000 2.741 83 N HA 0.637 5.522 4.740 -0.015 -0.153 0.310 83 N C 1.696 177.201 175.510 -0.008 0.000 1.295 83 N CA -2.430 50.616 53.050 -0.005 0.000 0.893 83 N CB 1.963 40.455 38.487 0.008 0.000 1.247 83 N HN 0.594 8.873 8.380 0.007 0.104 0.596 84 R N -1.392 119.104 120.500 -0.007 0.000 2.261 84 R HA -0.329 4.004 4.340 -0.011 0.000 0.236 84 R C 0.358 176.655 176.300 -0.004 0.000 1.141 84 R CA 3.366 59.462 56.100 -0.007 0.000 1.001 84 R CB -0.826 29.471 30.300 -0.004 0.000 0.866 84 R HN 0.572 8.839 8.270 -0.005 0.000 0.468 85 A N -4.588 118.232 122.820 -0.000 0.000 1.997 85 A HA 0.178 4.498 4.320 0.000 0.000 0.212 85 A C -0.454 177.131 177.584 0.001 0.000 1.178 85 A CA 0.169 52.207 52.037 0.001 0.000 0.698 85 A CB 0.892 19.895 19.000 0.005 0.000 0.842 85 A HN -0.041 8.186 8.150 0.001 -0.077 0.458 86 G N -3.080 105.721 108.800 0.002 0.000 2.302 86 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.276 86 G HA3 -0.171 3.791 3.960 0.003 0.000 0.276 86 G C -2.672 172.234 174.900 0.009 0.000 1.316 86 G CA -0.440 44.662 45.100 0.003 0.000 0.988 86 G HN -0.197 8.253 8.290 0.002 -0.158 0.479 87 L N 0.086 121.316 121.223 0.012 0.000 2.436 87 L HA 0.720 5.320 4.340 0.029 -0.243 0.265 87 L C 0.875 177.759 176.870 0.022 0.000 1.168 87 L CA 0.371 55.224 54.840 0.021 0.000 0.815 87 L CB 0.589 42.660 42.059 0.020 0.000 1.109 87 L HN 0.188 8.423 8.230 0.008 0.000 0.462 88 G N 0.862 109.680 108.800 0.031 0.000 3.234 88 G HA2 0.385 4.359 3.960 0.023 0.000 0.159 88 G HA3 0.385 4.637 3.960 0.035 -0.270 0.159 88 G C -1.164 173.755 174.900 0.032 0.000 1.175 88 G CA -1.078 44.040 45.100 0.030 0.000 0.900 88 G HN -0.060 8.254 8.290 0.039 0.000 0.621 89 E N 0.190 120.412 120.200 0.037 0.000 2.438 89 E HA -0.260 4.105 4.350 0.026 0.000 0.261 89 E C -0.863 175.767 176.600 0.050 0.000 1.103 89 E CA 1.379 57.801 56.400 0.038 0.000 0.959 89 E CB 0.677 30.401 29.700 0.041 0.000 0.958 89 E HN -0.008 8.375 8.360 0.039 0.000 0.447 90 E N -1.193 119.035 120.200 0.047 0.000 2.266 90 E HA 0.565 5.130 4.350 0.078 -0.168 0.268 90 E C -0.977 175.682 176.600 0.098 0.000 0.879 90 E CA -1.790 54.651 56.400 0.067 0.000 0.762 90 E CB 2.371 32.095 29.700 0.041 0.000 1.199 90 E HN 0.004 8.381 8.360 0.029 0.000 0.422 91 F N 3.493 123.440 119.950 -0.006 0.000 2.399 91 F HA 0.164 4.701 4.527 0.016 0.000 0.334 91 F C -1.648 174.167 175.800 0.025 0.000 1.097 91 F CA -1.019 56.987 58.000 0.010 0.000 1.076 91 F CB 2.816 41.820 39.000 0.007 0.000 1.162 91 F HN 0.644 9.085 8.300 0.236 0.000 0.495 92 E N 6.185 126.236 120.200 -0.248 0.000 2.199 92 E HA 0.384 4.987 4.350 0.193 -0.137 0.269 92 E C -1.637 175.048 176.600 0.142 0.000 0.899 92 E CA -1.915 54.489 56.400 0.007 0.000 0.772 92 E CB 2.775 32.414 29.700 -0.100 0.000 1.155 92 E HN 0.141 7.876 8.360 -1.042 0.000 0.408 93 K N 4.635 125.240 120.400 0.341 0.000 2.553 93 K HA 0.276 4.795 4.320 0.331 0.000 0.250 93 K C -2.427 174.346 176.600 0.287 0.000 0.953 93 K CA -1.427 55.088 56.287 0.381 0.000 0.800 93 K CB 3.332 36.114 32.500 0.470 0.000 1.243 93 K HN 0.112 8.547 8.250 0.307 0.000 0.435 94 E N 7.032 127.359 120.200 0.210 0.000 2.158 94 E HA 0.669 5.323 4.350 0.207 -0.180 0.271 94 E C -0.966 175.744 176.600 0.184 0.000 0.911 94 E CA -1.685 54.823 56.400 0.181 0.000 0.767 94 E CB 1.929 31.695 29.700 0.110 0.000 1.120 94 E HN 0.223 8.693 8.360 0.185 0.000 0.405 95 I N 1.950 122.653 120.570 0.221 0.000 3.457 95 I HA 0.580 4.839 4.170 0.147 0.000 0.307 95 I C -2.400 173.831 176.117 0.190 0.000 1.138 95 I CA -2.519 58.899 61.300 0.196 0.000 0.974 95 I CB 3.836 41.969 38.000 0.222 0.000 1.324 95 I HN 0.301 8.666 8.210 0.258 0.000 0.485 96 R N 0.730 121.328 120.500 0.163 0.000 2.518 96 R HA 0.260 4.877 4.340 0.192 -0.162 0.287 96 R C -0.361 176.023 176.300 0.141 0.000 1.135 96 R CA -0.436 55.756 56.100 0.153 0.000 0.967 96 R CB 2.223 32.583 30.300 0.100 0.000 1.212 96 R HN 0.180 8.534 8.270 0.141 0.000 0.422 97 T N 4.494 119.155 114.554 0.178 0.000 2.932 97 T HA 0.218 4.633 4.350 0.109 0.000 0.312 97 T C -1.372 173.386 174.700 0.097 0.000 1.071 97 T CA -1.595 60.587 62.100 0.137 0.000 1.128 97 T CB 0.122 69.092 68.868 0.171 0.000 0.984 97 T HN -0.188 8.200 8.240 0.247 0.000 0.549 98 P HA 0.039 4.487 4.420 0.047 0.000 0.270 98 P C -0.653 176.676 177.300 0.048 0.000 1.242 98 P CA -0.225 62.905 63.100 0.049 0.000 0.768 98 P CB 0.056 31.776 31.700 0.033 0.000 0.820 99 E N 3.109 123.335 120.200 0.044 0.000 2.391 99 E HA -0.122 4.255 4.350 0.045 0.000 0.255 99 E C -0.481 176.135 176.600 0.026 0.000 1.187 99 E CA -1.092 55.331 56.400 0.038 0.000 0.941 99 E CB 0.346 30.067 29.700 0.035 0.000 1.010 99 E HN -0.114 8.272 8.360 0.043 0.000 0.458 100 D N -0.450 119.962 120.400 0.021 0.000 2.382 100 D HA -0.129 4.519 4.640 0.013 0.000 0.240 100 D C -1.135 175.172 176.300 0.012 0.000 1.146 100 D CA 0.500 54.508 54.000 0.013 0.000 0.897 100 D CB 0.528 41.333 40.800 0.009 0.000 1.197 100 D HN 0.096 8.479 8.370 0.022 0.000 0.432 101 L N 2.052 123.280 121.223 0.009 0.000 2.445 101 L HA 0.045 4.391 4.340 0.009 0.000 0.207 101 L C 0.277 177.150 176.870 0.006 0.000 1.053 101 L CA 0.696 55.540 54.840 0.008 0.000 0.841 101 L CB 0.332 42.395 42.059 0.007 0.000 1.074 101 L HN -0.224 8.011 8.230 0.008 0.000 0.479 102 S N -1.561 114.142 115.700 0.004 0.000 3.614 102 S HA -0.250 4.222 4.470 0.002 0.000 0.360 102 S C -0.451 174.151 174.600 0.003 0.000 1.023 102 S CA 0.389 58.591 58.200 0.003 0.000 1.114 102 S CB -0.643 62.559 63.200 0.003 0.000 0.907 102 S HN -0.043 8.270 8.310 0.004 0.000 0.470 103 G N -0.405 108.397 108.800 0.003 0.000 2.667 103 G HA2 0.037 3.998 3.960 0.003 0.000 0.250 103 G HA3 0.037 3.998 3.960 0.002 0.000 0.250 103 G C -2.469 172.432 174.900 0.002 0.000 1.212 103 G CA -0.972 44.129 45.100 0.002 0.000 0.874 103 G HN -0.373 7.910 8.290 0.003 0.009 0.561 104 P HA 0.077 4.497 4.420 0.001 0.000 0.271 104 P C -0.963 176.337 177.300 0.000 0.000 1.220 104 P CA -0.003 63.098 63.100 0.001 0.000 0.768 104 P CB 0.694 32.395 31.700 0.001 0.000 0.848 105 S N 2.722 118.422 115.700 0.000 0.000 2.596 105 S HA 0.111 4.581 4.470 -0.000 0.000 0.248 105 S C -0.784 173.816 174.600 -0.000 0.000 1.162 105 S CA -0.122 58.078 58.200 -0.000 0.000 1.185 105 S CB 0.172 63.372 63.200 -0.000 0.000 0.833 105 S HN -0.002 8.308 8.310 0.000 0.000 0.472 106 S N 1.506 117.206 115.700 -0.000 0.000 2.576 106 S HA -0.033 4.437 4.470 -0.000 0.000 0.272 106 S C 0.132 174.732 174.600 -0.001 0.000 1.352 106 S CA 0.457 58.657 58.200 -0.000 0.000 1.021 106 S CB 0.799 63.999 63.200 -0.000 0.000 0.887 106 S HN -0.445 7.772 8.310 0.000 0.093 0.542 107 G N 0.000 108.800 108.800 -0.001 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 107 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 107 G HN 0.000 8.290 8.290 -0.000 0.000 0.925