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 2yu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIVL LRGLECINKH YFSLFKSLLA RDLNLERDNQ EQYTTIQIAN DATA SEQUENCE MMEEKFPADS GLGKLIEFCE EVPALRKRAE ILKKERSESG PSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.439 117.138 115.700 -0.001 0.000 2.655 2 S HA 0.672 5.142 4.470 -0.001 0.000 0.265 2 S C 0.046 174.645 174.600 -0.001 0.000 1.240 2 S CA -0.385 57.814 58.200 -0.001 0.000 0.986 2 S CB 1.882 65.082 63.200 -0.001 0.000 0.985 2 S HN 0.453 8.762 8.310 -0.001 0.000 0.562 3 S N -0.435 115.264 115.700 -0.001 0.000 2.745 3 S HA 0.237 4.706 4.470 -0.002 0.000 0.306 3 S C -0.689 173.910 174.600 -0.001 0.000 1.137 3 S CA -0.066 58.133 58.200 -0.001 0.000 0.900 3 S CB 0.748 63.947 63.200 -0.001 0.000 1.176 3 S HN 0.071 8.380 8.310 -0.001 0.000 0.520 4 G N 1.096 109.895 108.800 -0.002 0.000 2.451 4 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.208 4 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.208 4 G C -0.763 174.136 174.900 -0.002 0.000 1.248 4 G CA -0.465 44.634 45.100 -0.002 0.000 0.989 4 G HN 0.169 8.458 8.290 -0.002 0.000 0.559 5 S N -0.613 115.086 115.700 -0.002 0.000 3.867 5 S HA -0.157 4.311 4.470 -0.002 0.000 0.334 5 S C -0.768 173.830 174.600 -0.003 0.000 1.069 5 S CA 0.310 58.508 58.200 -0.002 0.000 0.977 5 S CB -0.136 63.063 63.200 -0.002 0.000 0.889 5 S HN 0.179 8.488 8.310 -0.002 0.000 0.484 6 S N 0.463 116.162 115.700 -0.003 0.000 2.481 6 S HA 0.106 4.573 4.470 -0.004 0.000 0.243 6 S C 0.519 175.117 174.600 -0.004 0.000 1.152 6 S CA 0.247 58.445 58.200 -0.003 0.000 1.168 6 S CB 0.247 63.446 63.200 -0.003 0.000 0.835 6 S HN -0.015 8.293 8.310 -0.003 0.000 0.474 7 G N 2.085 110.883 108.800 -0.004 0.000 4.198 7 G HA2 0.240 4.198 3.960 -0.004 0.000 0.282 7 G HA3 0.240 4.197 3.960 -0.004 0.000 0.282 7 G C -2.025 172.871 174.900 -0.006 0.000 1.262 7 G CA -0.568 44.530 45.100 -0.004 0.000 1.473 7 G HN -0.038 8.171 8.290 -0.004 0.078 0.624 8 I N 0.483 121.049 120.570 -0.006 0.000 2.428 8 I HA 0.144 4.309 4.170 -0.009 0.000 0.296 8 I C -0.695 175.418 176.117 -0.007 0.000 0.985 8 I CA -0.824 60.471 61.300 -0.008 0.000 1.260 8 I CB 1.650 39.645 38.000 -0.009 0.000 1.389 8 I HN -0.782 7.363 8.210 -0.005 0.061 0.484 9 V N 3.279 123.188 119.914 -0.008 0.000 2.789 9 V HA 0.262 4.381 4.120 -0.003 0.000 0.311 9 V C 0.585 176.676 176.094 -0.005 0.000 1.073 9 V CA -1.348 60.949 62.300 -0.005 0.000 0.921 9 V CB 3.385 35.206 31.823 -0.004 0.000 1.009 9 V HN 0.065 8.248 8.190 -0.011 0.000 0.426 10 L N 3.056 124.279 121.223 0.000 0.000 2.263 10 L HA -0.336 4.003 4.340 -0.002 0.000 0.216 10 L C 1.301 178.174 176.870 0.005 0.000 1.111 10 L CA 2.622 57.464 54.840 0.003 0.000 0.773 10 L CB -0.383 41.683 42.059 0.012 0.000 0.906 10 L HN 0.549 8.781 8.230 0.002 0.000 0.439 11 L N -2.905 118.320 121.223 0.005 0.000 2.202 11 L HA -0.082 4.270 4.340 0.019 0.000 0.205 11 L C 2.080 178.942 176.870 -0.013 0.000 1.083 11 L CA 2.292 57.135 54.840 0.006 0.000 0.790 11 L CB -0.821 41.243 42.059 0.009 0.000 0.942 11 L HN -0.336 7.839 8.230 0.003 0.057 0.452 12 R N 0.164 120.653 120.500 -0.019 0.000 2.261 12 R HA -0.372 3.945 4.340 -0.038 0.000 0.236 12 R C 1.863 178.139 176.300 -0.041 0.000 1.141 12 R CA 2.746 58.827 56.100 -0.031 0.000 1.001 12 R CB -0.607 29.679 30.300 -0.023 0.000 0.866 12 R HN -0.578 7.592 8.270 -0.013 0.093 0.468 13 G N -2.372 106.404 108.800 -0.039 0.000 2.532 13 G HA2 -0.295 3.635 3.960 -0.050 0.000 0.222 13 G HA3 -0.295 3.628 3.960 -0.061 0.000 0.222 13 G C 0.758 175.608 174.900 -0.083 0.000 1.102 13 G CA 2.030 47.096 45.100 -0.057 0.000 0.742 13 G HN -0.414 7.796 8.290 -0.028 0.064 0.577 14 L N -1.418 119.754 121.223 -0.085 0.000 2.185 14 L HA -0.058 4.214 4.340 -0.114 0.000 0.198 14 L C 1.811 178.590 176.870 -0.152 0.000 1.079 14 L CA 1.650 56.416 54.840 -0.124 0.000 0.780 14 L CB 0.203 42.186 42.059 -0.127 0.000 0.955 14 L HN -0.390 7.737 8.230 -0.067 0.063 0.462 15 E N -1.868 118.243 120.200 -0.149 0.000 2.273 15 E HA -0.369 3.872 4.350 -0.183 0.000 0.198 15 E C 1.316 177.880 176.600 -0.061 0.000 1.002 15 E CA 2.606 58.930 56.400 -0.126 0.000 0.828 15 E CB -0.830 28.817 29.700 -0.089 0.000 0.747 15 E HN -0.017 8.267 8.360 -0.128 0.000 0.491 16 C N -2.376 116.900 119.300 -0.040 0.000 2.413 16 C HA -0.279 4.178 4.460 -0.006 0.000 0.277 16 C C 0.476 175.484 174.990 0.031 0.000 1.228 16 C CA 2.343 61.357 59.018 -0.007 0.000 1.731 16 C CB 0.586 28.319 27.740 -0.012 0.000 2.042 16 C HN 0.019 8.172 8.230 -0.053 0.045 0.468 17 I N -4.238 116.367 120.570 0.058 0.000 2.882 17 I HA -0.029 4.246 4.170 0.175 0.000 0.286 17 I C -1.445 174.773 176.117 0.169 0.000 1.139 17 I CA -0.178 61.220 61.300 0.163 0.000 1.379 17 I CB 0.523 38.680 38.000 0.261 0.000 1.410 17 I HN -0.730 7.497 8.210 0.027 0.000 0.594 18 N N 3.138 121.984 118.700 0.243 0.000 2.529 18 N HA 0.007 4.820 4.740 0.122 0.000 0.278 18 N C 1.253 176.908 175.510 0.241 0.000 1.146 18 N CA -0.488 52.673 53.050 0.186 0.000 0.980 18 N CB 0.420 38.998 38.487 0.152 0.000 1.124 18 N HN -0.029 8.552 8.380 0.335 0.000 0.458 19 K N 3.749 124.265 120.400 0.193 0.000 2.163 19 K HA -0.501 4.025 4.320 0.344 0.000 0.210 19 K C 1.459 178.237 176.600 0.297 0.000 1.048 19 K CA 3.482 59.929 56.287 0.267 0.000 0.928 19 K CB -0.263 32.353 32.500 0.194 0.000 0.716 19 K HN 0.640 8.968 8.250 0.131 0.000 0.459 20 H N -1.742 117.398 119.070 0.116 0.000 2.257 20 H HA -0.309 4.272 4.556 0.043 0.000 0.292 20 H C 2.325 177.734 175.328 0.134 0.000 1.075 20 H CA 3.769 59.837 56.048 0.034 0.000 1.212 20 H CB -0.361 29.315 29.762 -0.143 0.000 1.354 20 H HN -0.015 8.397 8.280 0.257 0.022 0.497 21 Y N -2.597 117.756 120.300 0.088 0.000 2.165 21 Y HA -0.404 4.168 4.550 0.038 0.000 0.286 21 Y C 2.263 178.326 175.900 0.272 0.000 1.155 21 Y CA 2.066 60.290 58.100 0.207 0.000 1.164 21 Y CB -0.695 37.993 38.460 0.379 0.000 0.978 21 Y HN -0.633 7.749 8.280 0.170 0.000 0.513 22 F N -0.059 120.035 119.950 0.239 0.000 2.063 22 F HA -0.594 3.950 4.527 0.029 0.000 0.298 22 F C 1.776 177.592 175.800 0.028 0.000 1.109 22 F CA 2.514 60.569 58.000 0.092 0.000 1.212 22 F CB -0.139 38.924 39.000 0.105 0.000 0.973 22 F HN -0.175 8.446 8.300 0.535 0.000 0.480 23 S N -0.830 114.815 115.700 -0.092 0.000 2.381 23 S HA -0.485 3.773 4.470 -0.354 0.000 0.230 23 S C 2.088 176.553 174.600 -0.227 0.000 1.052 23 S CA 3.680 61.751 58.200 -0.214 0.000 1.068 23 S CB -0.045 63.115 63.200 -0.065 0.000 0.918 23 S HN -0.137 8.250 8.310 0.129 0.000 0.448 24 L N -0.534 120.622 121.223 -0.113 0.000 2.046 24 L HA -0.331 3.989 4.340 -0.033 0.000 0.208 24 L C 1.657 178.368 176.870 -0.265 0.000 1.077 24 L CA 3.287 58.095 54.840 -0.053 0.000 0.747 24 L CB -0.468 41.771 42.059 0.300 0.000 0.896 24 L HN -0.455 7.666 8.230 -0.026 0.093 0.432 25 F N 0.192 119.633 119.950 -0.848 0.000 2.091 25 F HA -0.524 3.427 4.527 -0.960 0.000 0.299 25 F C 1.539 177.043 175.800 -0.493 0.000 1.103 25 F CA 2.942 60.407 58.000 -0.892 0.000 1.228 25 F CB -0.472 38.000 39.000 -0.880 0.000 0.984 25 F HN -0.752 7.101 8.300 -0.604 0.084 0.477 26 K N -2.286 117.764 120.400 -0.584 0.000 2.147 26 K HA -0.385 3.572 4.320 -0.604 0.000 0.205 26 K C 2.605 178.997 176.600 -0.347 0.000 1.049 26 K CA 3.366 59.336 56.287 -0.529 0.000 0.936 26 K CB -0.383 31.820 32.500 -0.495 0.000 0.722 26 K HN -0.330 7.561 8.250 -0.597 0.000 0.446 27 S N 0.289 115.831 115.700 -0.264 0.000 2.368 27 S HA -0.202 4.386 4.470 -0.129 -0.195 0.224 27 S C 2.043 176.554 174.600 -0.148 0.000 1.029 27 S CA 3.481 61.588 58.200 -0.155 0.000 0.988 27 S CB -0.367 62.777 63.200 -0.092 0.000 0.838 27 S HN -0.874 7.140 8.310 -0.279 0.128 0.462 28 L N -0.591 120.526 121.223 -0.177 0.000 2.275 28 L HA -0.207 4.091 4.340 -0.070 0.000 0.215 28 L C 1.616 178.370 176.870 -0.194 0.000 1.119 28 L CA 2.720 57.480 54.840 -0.134 0.000 0.790 28 L CB -0.244 41.775 42.059 -0.068 0.000 0.919 28 L HN -0.176 7.926 8.230 -0.213 0.000 0.443 29 L N -3.754 117.276 121.223 -0.321 0.000 2.513 29 L HA 0.164 4.382 4.340 -0.202 0.000 0.222 29 L C 1.482 178.249 176.870 -0.172 0.000 1.096 29 L CA -0.833 53.835 54.840 -0.286 0.000 0.857 29 L CB -0.587 41.179 42.059 -0.489 0.000 1.026 29 L HN -0.471 7.375 8.230 -0.400 0.144 0.469 30 A N 0.769 123.490 122.820 -0.166 0.000 1.971 30 A HA -0.523 3.734 4.320 -0.105 0.000 0.222 30 A C 1.222 178.768 177.584 -0.064 0.000 1.182 30 A CA 3.574 55.550 52.037 -0.102 0.000 0.649 30 A CB -0.692 18.261 19.000 -0.078 0.000 0.818 30 A HN 0.355 8.186 8.150 -0.199 0.200 0.458 31 R N -5.214 115.253 120.500 -0.055 0.000 2.062 31 R HA -0.237 4.088 4.340 -0.025 0.000 0.229 31 R C 1.309 177.599 176.300 -0.017 0.000 1.128 31 R CA 1.926 58.009 56.100 -0.029 0.000 0.960 31 R CB -1.093 29.195 30.300 -0.021 0.000 0.855 31 R HN -0.178 8.035 8.270 -0.069 0.016 0.432 32 D N -0.096 120.302 120.400 -0.002 0.000 2.075 32 D HA -0.144 4.522 4.640 0.044 0.000 0.196 32 D C 1.923 178.227 176.300 0.006 0.000 0.985 32 D CA 2.868 56.898 54.000 0.051 0.000 0.834 32 D CB 0.224 41.134 40.800 0.184 0.000 0.987 32 D HN -0.215 8.079 8.370 -0.020 0.065 0.452 33 L N -3.958 117.258 121.223 -0.011 0.000 2.362 33 L HA -0.191 4.095 4.340 -0.091 0.000 0.219 33 L C -0.252 176.572 176.870 -0.077 0.000 1.134 33 L CA 1.575 56.374 54.840 -0.070 0.000 0.807 33 L CB 0.065 42.061 42.059 -0.105 0.000 0.927 33 L HN 0.163 8.289 8.230 -0.008 0.099 0.447 34 N N -3.935 114.733 118.700 -0.055 0.000 2.780 34 N HA -0.368 4.454 4.740 -0.028 -0.099 0.248 34 N C -0.688 174.808 175.510 -0.024 0.000 1.102 34 N CA 0.501 53.529 53.050 -0.036 0.000 0.697 34 N CB -1.683 36.785 38.487 -0.033 0.000 1.028 34 N HN -0.738 7.388 8.380 -0.049 0.225 0.554 35 L N -3.277 117.924 121.223 -0.036 0.000 2.435 35 L HA -0.186 4.172 4.340 0.029 0.000 0.258 35 L C 0.568 177.489 176.870 0.085 0.000 1.257 35 L CA 0.668 55.524 54.840 0.026 0.000 0.823 35 L CB 0.314 42.372 42.059 -0.002 0.000 1.111 35 L HN -0.558 7.540 8.230 -0.065 0.092 0.543 36 E N -0.819 119.488 120.200 0.178 0.000 2.435 36 E HA -0.160 4.228 4.350 0.063 0.000 0.254 36 E C 0.355 176.977 176.600 0.037 0.000 1.289 36 E CA 0.643 57.094 56.400 0.086 0.000 0.983 36 E CB 1.046 30.774 29.700 0.047 0.000 1.010 36 E HN 0.264 8.849 8.360 0.374 0.000 0.509 37 R N -1.919 118.587 120.500 0.011 0.000 2.175 37 R HA 0.029 4.369 4.340 -0.001 0.000 0.202 37 R C -0.433 175.862 176.300 -0.009 0.000 1.018 37 R CA 1.990 58.089 56.100 -0.001 0.000 1.029 37 R CB 0.247 30.544 30.300 -0.004 0.000 0.959 37 R HN 0.321 8.595 8.270 0.006 0.000 0.480 38 D N -4.430 115.960 120.400 -0.017 0.000 2.525 38 D HA 0.149 4.776 4.640 -0.021 0.000 0.231 38 D C -0.748 175.524 176.300 -0.047 0.000 1.216 38 D CA -0.151 53.833 54.000 -0.026 0.000 0.813 38 D CB 0.869 41.655 40.800 -0.024 0.000 1.108 38 D HN -0.106 8.253 8.370 -0.019 0.000 0.524 39 N N -0.526 118.134 118.700 -0.067 0.000 2.453 39 N HA 0.156 4.813 4.740 -0.140 0.000 0.270 39 N C -0.009 175.387 175.510 -0.189 0.000 1.195 39 N CA -0.243 52.717 53.050 -0.151 0.000 0.902 39 N CB 0.268 38.633 38.487 -0.203 0.000 1.186 39 N HN -0.243 8.111 8.380 -0.043 0.000 0.510 40 Q N -2.454 117.319 119.800 -0.044 0.000 2.424 40 Q HA -0.120 4.387 4.340 0.278 0.000 0.204 40 Q C 0.617 176.638 176.000 0.035 0.000 0.933 40 Q CA 1.750 57.595 55.803 0.069 0.000 0.929 40 Q CB 0.156 28.907 28.738 0.021 0.000 1.037 40 Q HN 0.122 8.287 8.270 -0.037 0.083 0.511 41 E N -2.177 118.008 120.200 -0.026 0.000 2.216 41 E HA -0.291 4.077 4.350 0.030 0.000 0.192 41 E C 1.450 178.055 176.600 0.008 0.000 0.973 41 E CA 2.238 58.641 56.400 0.005 0.000 0.851 41 E CB -0.037 29.664 29.700 0.001 0.000 0.804 41 E HN 0.096 8.368 8.360 -0.057 0.054 0.477 42 Q N -1.735 118.006 119.800 -0.099 0.000 2.439 42 Q HA -0.242 4.069 4.340 -0.049 0.000 0.211 42 Q C 0.019 175.969 176.000 -0.084 0.000 0.978 42 Q CA 1.802 57.530 55.803 -0.125 0.000 0.897 42 Q CB -0.401 28.201 28.738 -0.227 0.000 0.956 42 Q HN 0.106 8.287 8.270 -0.150 0.000 0.483 43 Y N -0.132 120.201 120.300 0.055 0.000 2.289 43 Y HA 0.056 4.649 4.550 0.072 0.000 0.332 43 Y C -0.465 175.543 175.900 0.179 0.000 1.324 43 Y CA -1.105 57.048 58.100 0.088 0.000 1.478 43 Y CB 1.187 39.681 38.460 0.057 0.000 1.378 43 Y HN -0.498 7.706 8.280 -0.008 0.072 0.558 44 T N -6.451 108.356 114.554 0.421 0.000 2.900 44 T HA 0.307 4.906 4.350 0.415 0.000 0.303 44 T C 0.819 175.688 174.700 0.283 0.000 1.142 44 T CA -2.112 60.185 62.100 0.328 0.000 1.007 44 T CB 3.082 72.049 68.868 0.165 0.000 1.156 44 T HN -0.136 8.359 8.240 0.425 0.000 0.490 45 T N 1.827 116.377 114.554 -0.006 0.000 2.795 45 T HA -0.487 3.869 4.350 0.011 0.000 0.266 45 T C 1.416 176.137 174.700 0.036 0.000 1.056 45 T CA 3.729 65.734 62.100 -0.159 0.000 1.141 45 T CB -0.191 68.395 68.868 -0.471 0.000 0.840 45 T HN 0.540 8.662 8.240 -0.196 0.000 0.493 46 I N 1.389 121.984 120.570 0.042 0.000 2.094 46 I HA -0.327 3.861 4.170 0.029 0.000 0.234 46 I C 1.438 177.594 176.117 0.065 0.000 1.063 46 I CA 1.725 63.053 61.300 0.047 0.000 1.328 46 I CB -1.110 36.914 38.000 0.041 0.000 1.058 46 I HN -0.782 7.403 8.210 0.037 0.047 0.400 47 Q N -1.095 118.756 119.800 0.086 0.000 2.173 47 Q HA -0.374 3.990 4.340 0.041 0.000 0.208 47 Q C 3.179 179.168 176.000 -0.018 0.000 0.989 47 Q CA 3.121 58.955 55.803 0.052 0.000 0.872 47 Q CB -0.103 28.708 28.738 0.122 0.000 0.909 47 Q HN -0.702 7.637 8.270 0.114 0.000 0.420 48 I N -2.068 118.521 120.570 0.033 0.000 2.353 48 I HA -0.300 3.801 4.170 -0.115 0.000 0.248 48 I C 1.593 177.758 176.117 0.080 0.000 1.119 48 I CA 0.909 62.224 61.300 0.024 0.000 1.417 48 I CB -1.562 36.549 38.000 0.186 0.000 1.078 48 I HN 0.067 8.331 8.210 0.120 0.018 0.421 49 A N 2.182 125.066 122.820 0.106 0.000 1.851 49 A HA -0.423 3.984 4.320 0.144 0.000 0.216 49 A C 2.027 179.653 177.584 0.071 0.000 1.195 49 A CA 3.427 55.525 52.037 0.102 0.000 0.622 49 A CB -0.609 18.433 19.000 0.071 0.000 0.831 49 A HN 0.172 8.187 8.150 0.108 0.200 0.444 50 N N -1.933 116.791 118.700 0.039 0.000 2.094 50 N HA -0.353 4.402 4.740 0.024 0.000 0.191 50 N C 2.329 177.839 175.510 0.001 0.000 1.023 50 N CA 3.471 56.532 53.050 0.019 0.000 0.857 50 N CB -0.222 38.271 38.487 0.009 0.000 1.013 50 N HN -0.409 7.994 8.380 0.038 0.000 0.426 51 M N -0.194 119.397 119.600 -0.015 0.000 2.108 51 M HA -0.410 4.026 4.480 -0.073 0.000 0.261 51 M C 2.200 178.476 176.300 -0.039 0.000 1.066 51 M CA 4.286 59.554 55.300 -0.053 0.000 1.107 51 M CB 0.054 32.598 32.600 -0.093 0.000 1.356 51 M HN -0.789 7.484 8.290 -0.014 0.009 0.406 52 M N -1.742 117.904 119.600 0.076 0.000 2.200 52 M HA -0.386 4.246 4.480 0.254 0.000 0.265 52 M C 2.277 178.667 176.300 0.151 0.000 1.066 52 M CA 3.820 59.266 55.300 0.244 0.000 1.127 52 M CB -0.424 32.400 32.600 0.374 0.000 1.379 52 M HN -0.358 7.896 8.290 0.086 0.088 0.420 53 E N 0.004 120.257 120.200 0.090 0.000 2.065 53 E HA -0.467 3.935 4.350 0.087 0.000 0.201 53 E C 2.332 178.938 176.600 0.010 0.000 1.016 53 E CA 3.720 60.155 56.400 0.058 0.000 0.818 53 E CB -0.161 29.561 29.700 0.036 0.000 0.749 53 E HN 0.097 8.432 8.360 0.083 0.074 0.453 54 E N -3.146 117.031 120.200 -0.039 0.000 2.028 54 E HA -0.276 4.045 4.350 -0.049 0.000 0.190 54 E C 2.063 178.569 176.600 -0.156 0.000 0.984 54 E CA 1.696 58.050 56.400 -0.077 0.000 0.800 54 E CB -0.159 29.493 29.700 -0.080 0.000 0.758 54 E HN -0.642 7.697 8.360 -0.036 0.000 0.448 55 K N 0.480 120.705 120.400 -0.291 0.000 1.977 55 K HA -0.239 3.805 4.320 -0.459 0.000 0.218 55 K C 0.885 177.116 176.600 -0.615 0.000 1.051 55 K CA 2.047 57.964 56.287 -0.615 0.000 0.953 55 K CB 0.325 32.164 32.500 -1.101 0.000 0.727 55 K HN -0.411 7.693 8.250 -0.244 0.000 0.445 56 F N -3.589 116.360 119.950 -0.003 0.000 2.318 56 F HA 0.342 4.871 4.527 0.004 0.000 0.356 56 F C -2.283 173.524 175.800 0.012 0.000 1.109 56 F CA -3.190 54.815 58.000 0.007 0.000 1.234 56 F CB -1.178 37.832 39.000 0.017 0.000 1.545 56 F HN -0.018 7.929 8.300 -0.411 0.107 0.534 57 P HA -0.036 4.555 4.420 0.066 -0.132 0.234 57 P C -0.096 177.252 177.300 0.080 0.000 1.167 57 P CA 0.728 63.870 63.100 0.070 0.000 0.763 57 P CB -0.051 31.666 31.700 0.029 0.000 0.835 58 A N -0.738 122.146 122.820 0.106 0.000 1.845 58 A HA -0.190 4.166 4.320 0.059 0.000 0.215 58 A C 0.641 178.268 177.584 0.071 0.000 1.195 58 A CA 2.276 54.362 52.037 0.081 0.000 0.616 58 A CB -0.230 18.823 19.000 0.087 0.000 0.832 58 A HN 0.151 8.316 8.150 0.144 0.071 0.443 59 D N -5.296 115.157 120.400 0.088 0.000 2.498 59 D HA 0.126 4.795 4.640 0.049 0.000 0.223 59 D C -0.451 175.899 176.300 0.084 0.000 1.125 59 D CA -0.120 53.919 54.000 0.065 0.000 0.835 59 D CB 2.091 42.916 40.800 0.040 0.000 1.086 59 D HN -0.149 8.296 8.370 0.125 0.000 0.510 60 S N -1.933 113.848 115.700 0.136 0.000 3.593 60 S HA -0.396 4.322 4.470 0.198 -0.130 0.301 60 S C -0.535 174.170 174.600 0.175 0.000 1.209 60 S CA 0.834 59.128 58.200 0.157 0.000 0.878 60 S CB -1.294 61.964 63.200 0.097 0.000 1.000 60 S HN 0.466 8.878 8.310 0.169 0.000 0.578 61 G N -2.927 105.970 108.800 0.162 0.000 2.308 61 G HA2 -0.393 3.606 3.960 0.066 0.000 0.221 61 G HA3 -0.393 3.699 3.960 0.220 0.000 0.221 61 G C 0.584 175.533 174.900 0.082 0.000 1.032 61 G CA 0.275 45.462 45.100 0.144 0.000 0.623 61 G HN -0.137 8.217 8.290 0.145 0.023 0.506 62 L N 1.463 122.716 121.223 0.050 0.000 2.010 62 L HA -0.335 3.998 4.340 -0.012 0.000 0.219 62 L C 1.381 178.244 176.870 -0.012 0.000 1.077 62 L CA 3.347 58.191 54.840 0.007 0.000 0.773 62 L CB -0.804 41.261 42.059 0.011 0.000 0.892 62 L HN -0.828 7.357 8.230 0.067 0.086 0.436 63 G N -3.360 105.436 108.800 -0.007 0.000 2.484 63 G HA2 -0.516 3.434 3.960 -0.017 0.000 0.215 63 G HA3 -0.516 3.566 3.960 -0.023 -0.136 0.215 63 G C 0.851 175.740 174.900 -0.018 0.000 1.219 63 G CA 2.105 47.193 45.100 -0.019 0.000 0.791 63 G HN 0.178 8.475 8.290 0.004 -0.004 0.550 64 K N 1.593 121.968 120.400 -0.040 0.000 2.127 64 K HA -0.285 4.021 4.320 -0.023 0.000 0.208 64 K C 2.111 178.825 176.600 0.191 0.000 1.047 64 K CA 2.432 58.729 56.287 0.016 0.000 0.927 64 K CB -0.403 32.021 32.500 -0.126 0.000 0.716 64 K HN -0.309 7.887 8.250 -0.091 0.000 0.450 65 L N -0.832 120.412 121.223 0.036 0.000 2.007 65 L HA -0.225 3.731 4.340 -0.639 0.000 0.205 65 L C 1.619 178.434 176.870 -0.092 0.000 1.073 65 L CA 2.807 57.456 54.840 -0.319 0.000 0.744 65 L CB -0.543 41.206 42.059 -0.516 0.000 0.898 65 L HN 0.064 8.290 8.230 0.031 0.022 0.435 66 I N -1.035 119.495 120.570 -0.067 0.000 2.161 66 I HA -0.760 3.371 4.170 -0.065 0.000 0.246 66 I C 2.135 178.233 176.117 -0.033 0.000 1.048 66 I CA 4.344 65.615 61.300 -0.049 0.000 1.314 66 I CB -0.339 37.639 38.000 -0.036 0.000 1.014 66 I HN 0.330 8.499 8.210 -0.068 0.000 0.418 67 E N -1.810 118.393 120.200 0.005 0.000 2.031 67 E HA -0.381 3.959 4.350 -0.016 0.000 0.193 67 E C 2.219 178.835 176.600 0.027 0.000 0.994 67 E CA 3.118 59.527 56.400 0.016 0.000 0.800 67 E CB -0.438 29.288 29.700 0.043 0.000 0.752 67 E HN -0.582 7.783 8.360 0.014 0.003 0.447 68 F N -0.150 119.770 119.950 -0.050 0.000 2.225 68 F HA -0.160 4.615 4.527 -0.004 -0.250 0.302 68 F C 1.682 177.403 175.800 -0.131 0.000 1.068 68 F CA 2.614 60.585 58.000 -0.048 0.000 1.327 68 F CB -0.148 38.844 39.000 -0.013 0.000 1.043 68 F HN -0.359 8.013 8.300 0.234 0.069 0.506 69 C N -2.819 116.303 119.300 -0.297 0.000 2.492 69 C HA -0.218 3.829 4.460 -0.688 0.000 0.279 69 C C 0.469 175.272 174.990 -0.312 0.000 1.335 69 C CA 2.005 60.778 59.018 -0.408 0.000 1.734 69 C CB -0.139 27.467 27.740 -0.224 0.000 2.027 69 C HN -0.488 7.524 8.230 -0.095 0.160 0.496 70 E N -0.935 119.150 120.200 -0.190 0.000 2.058 70 E HA -0.342 3.932 4.350 -0.126 0.000 0.194 70 E C 2.584 179.094 176.600 -0.151 0.000 0.997 70 E CA 3.049 59.367 56.400 -0.137 0.000 0.801 70 E CB -0.070 29.581 29.700 -0.082 0.000 0.746 70 E HN -0.520 7.650 8.360 -0.146 0.102 0.450 71 E N -0.791 119.308 120.200 -0.168 0.000 2.097 71 E HA -0.277 4.015 4.350 -0.096 0.000 0.196 71 E C 0.075 176.565 176.600 -0.184 0.000 1.000 71 E CA 2.670 58.981 56.400 -0.147 0.000 0.804 71 E CB -0.004 29.619 29.700 -0.128 0.000 0.740 71 E HN -0.470 7.790 8.360 -0.168 0.000 0.454 72 V N -0.351 119.377 119.914 -0.310 0.000 2.498 72 V HA 0.161 4.162 4.120 -0.199 0.000 0.279 72 V C -0.776 175.189 176.094 -0.215 0.000 1.048 72 V CA -2.752 59.365 62.300 -0.305 0.000 0.967 72 V CB 0.916 32.385 31.823 -0.590 0.000 0.988 72 V HN -0.970 6.874 8.190 -0.414 0.098 0.473 73 P HA -0.091 4.282 4.420 -0.079 0.000 0.221 73 P C 0.103 177.361 177.300 -0.070 0.000 1.150 73 P CA 2.002 65.055 63.100 -0.077 0.000 0.800 73 P CB 0.200 31.878 31.700 -0.035 0.000 0.787 74 A N -3.718 119.062 122.820 -0.066 0.000 2.208 74 A HA 0.084 4.402 4.320 -0.004 0.000 0.209 74 A C 0.396 177.926 177.584 -0.090 0.000 1.161 74 A CA 1.134 53.158 52.037 -0.022 0.000 0.782 74 A CB -0.572 18.491 19.000 0.106 0.000 0.816 74 A HN 0.124 8.201 8.150 -0.074 0.028 0.477 75 L N -4.604 116.494 121.223 -0.208 0.000 2.749 75 L HA 0.103 4.344 4.340 -0.166 0.000 0.242 75 L C 0.875 177.642 176.870 -0.172 0.000 1.103 75 L CA 0.163 54.858 54.840 -0.240 0.000 0.906 75 L CB 0.791 42.574 42.059 -0.459 0.000 1.228 75 L HN -0.713 7.187 8.230 -0.233 0.190 0.517 76 R N 0.674 121.083 120.500 -0.151 0.000 2.117 76 R HA -0.434 3.835 4.340 -0.119 0.000 0.243 76 R C 1.979 178.233 176.300 -0.077 0.000 1.143 76 R CA 4.268 60.303 56.100 -0.109 0.000 0.968 76 R CB -0.482 29.765 30.300 -0.088 0.000 0.863 76 R HN -0.083 7.992 8.270 -0.160 0.099 0.444 77 K N -2.157 118.204 120.400 -0.064 0.000 2.147 77 K HA -0.262 4.035 4.320 -0.038 0.000 0.205 77 K C 2.703 179.277 176.600 -0.043 0.000 1.049 77 K CA 2.648 58.908 56.287 -0.044 0.000 0.936 77 K CB -0.288 32.194 32.500 -0.031 0.000 0.722 77 K HN 0.050 8.241 8.250 -0.069 0.017 0.446 78 R N -1.626 118.841 120.500 -0.055 0.000 2.090 78 R HA -0.093 4.225 4.340 -0.036 0.000 0.219 78 R C 1.984 178.250 176.300 -0.056 0.000 1.100 78 R CA 1.601 57.672 56.100 -0.050 0.000 0.991 78 R CB -0.220 30.049 30.300 -0.051 0.000 0.893 78 R HN -0.215 7.875 8.270 -0.070 0.137 0.443 79 A N 0.199 122.974 122.820 -0.074 0.000 1.915 79 A HA -0.435 3.842 4.320 -0.071 0.000 0.220 79 A C 1.531 179.085 177.584 -0.050 0.000 1.198 79 A CA 3.666 55.661 52.037 -0.070 0.000 0.647 79 A CB -0.701 18.248 19.000 -0.086 0.000 0.825 79 A HN 0.624 8.719 8.150 -0.092 0.000 0.456 80 E N -2.858 117.315 120.200 -0.045 0.000 2.110 80 E HA -0.306 4.026 4.350 -0.031 0.000 0.193 80 E C 2.314 178.897 176.600 -0.028 0.000 0.988 80 E CA 2.657 59.037 56.400 -0.033 0.000 0.804 80 E CB -0.780 28.902 29.700 -0.030 0.000 0.745 80 E HN -0.476 7.854 8.360 -0.050 0.000 0.458 81 I N -0.489 120.064 120.570 -0.029 0.000 2.315 81 I HA -0.394 3.764 4.170 -0.019 0.000 0.248 81 I C 2.032 178.135 176.117 -0.023 0.000 1.117 81 I CA 2.966 64.252 61.300 -0.023 0.000 1.404 81 I CB -0.237 37.749 38.000 -0.022 0.000 1.071 81 I HN -0.797 7.275 8.210 -0.033 0.118 0.419 82 L N -0.877 120.329 121.223 -0.029 0.000 2.005 82 L HA -0.437 3.889 4.340 -0.024 0.000 0.207 82 L C 1.876 178.733 176.870 -0.022 0.000 1.072 82 L CA 3.242 58.065 54.840 -0.028 0.000 0.744 82 L CB -0.585 41.451 42.059 -0.038 0.000 0.895 82 L HN 0.209 8.331 8.230 -0.034 0.087 0.433 83 K N -0.919 119.467 120.400 -0.024 0.000 2.034 83 K HA -0.512 3.798 4.320 -0.017 0.000 0.214 83 K C 2.107 178.699 176.600 -0.013 0.000 1.051 83 K CA 3.558 59.834 56.287 -0.018 0.000 0.931 83 K CB -0.457 32.031 32.500 -0.020 0.000 0.715 83 K HN -0.136 8.097 8.250 -0.029 0.000 0.446 84 K N -2.480 117.911 120.400 -0.014 0.000 2.097 84 K HA -0.380 3.934 4.320 -0.009 0.000 0.214 84 K C 1.556 178.151 176.600 -0.008 0.000 1.052 84 K CA 2.815 59.096 56.287 -0.010 0.000 0.932 84 K CB -0.390 32.104 32.500 -0.011 0.000 0.716 84 K HN -0.599 7.642 8.250 -0.016 0.000 0.455 85 E N -3.640 116.554 120.200 -0.009 0.000 2.072 85 E HA -0.205 4.142 4.350 -0.005 0.000 0.190 85 E C 1.193 177.791 176.600 -0.003 0.000 0.982 85 E CA 1.765 58.161 56.400 -0.006 0.000 0.803 85 E CB 0.123 29.818 29.700 -0.007 0.000 0.755 85 E HN -0.564 7.693 8.360 -0.011 0.096 0.453 86 R N -0.766 119.731 120.500 -0.005 0.000 2.103 86 R HA -0.343 3.999 4.340 0.002 0.000 0.234 86 R C 1.010 177.311 176.300 0.002 0.000 1.132 86 R CA 2.614 58.713 56.100 -0.001 0.000 0.925 86 R CB 0.233 30.531 30.300 -0.004 0.000 0.842 86 R HN -0.334 7.843 8.270 -0.008 0.087 0.430 87 S N -1.480 114.219 115.700 -0.001 0.000 2.568 87 S HA -0.137 4.335 4.470 0.003 0.000 0.282 87 S C -0.579 174.021 174.600 0.001 0.000 1.338 87 S CA 1.143 59.343 58.200 0.001 0.000 1.045 87 S CB 0.697 63.896 63.200 -0.001 0.000 0.873 87 S HN -0.489 7.819 8.310 -0.003 0.000 0.516 88 E N 2.582 122.784 120.200 0.003 0.000 2.905 88 E HA 0.111 4.462 4.350 0.002 0.000 0.197 88 E C -0.165 176.436 176.600 0.002 0.000 1.016 88 E CA 0.612 57.014 56.400 0.003 0.000 1.307 88 E CB 0.597 30.300 29.700 0.004 0.000 1.255 88 E HN 0.132 8.494 8.360 0.003 0.000 0.527 89 S N -0.110 115.592 115.700 0.003 0.000 2.581 89 S HA 0.241 4.712 4.470 0.002 0.000 0.245 89 S C -0.363 174.238 174.600 0.002 0.000 1.115 89 S CA -0.146 58.055 58.200 0.002 0.000 1.093 89 S CB 0.393 63.595 63.200 0.003 0.000 0.853 89 S HN -0.195 8.117 8.310 0.004 0.000 0.479 90 G N 2.064 110.865 108.800 0.001 0.000 2.764 90 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 90 G HA3 -0.130 3.831 3.960 0.001 0.000 0.686 90 G C -2.228 172.673 174.900 0.002 0.000 1.258 90 G CA -0.723 44.378 45.100 0.001 0.000 0.846 90 G HN -0.218 8.002 8.290 0.001 0.071 0.596 91 P HA 0.051 4.473 4.420 0.003 0.000 0.275 91 P C -0.477 176.825 177.300 0.003 0.000 1.270 91 P CA -1.051 62.050 63.100 0.002 0.000 0.791 91 P CB 0.868 32.568 31.700 0.001 0.000 1.089 92 S N 0.087 115.790 115.700 0.004 0.000 3.483 92 S HA 0.023 4.495 4.470 0.004 0.000 0.274 92 S C -0.487 174.115 174.600 0.003 0.000 1.289 92 S CA -0.409 57.793 58.200 0.004 0.000 0.938 92 S CB -1.043 62.161 63.200 0.006 0.000 1.453 92 S HN 0.053 8.365 8.310 0.004 0.000 0.494 93 S N 4.999 120.700 115.700 0.002 0.000 2.465 93 S HA 0.016 4.486 4.470 0.001 0.000 0.280 93 S C -0.498 174.102 174.600 0.002 0.000 1.232 93 S CA 0.443 58.644 58.200 0.001 0.000 1.066 93 S CB 0.316 63.517 63.200 0.000 0.000 0.929 93 S HN -0.073 8.208 8.310 0.002 0.030 0.494 94 G N 0.000 108.801 108.800 0.002 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 94 G CA 0.000 45.101 45.100 0.002 0.000 0.502 94 G HN 0.000 8.291 8.290 0.001 0.000 0.925