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 1t84_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFKHVSHVG WDPQNGFDVN NLDPDLRSLF SRAGISEAQL TDAETSKLIY DATA SEQUENCE DFIEDQGGLE AVRQEMRRQG GSGGSQSSEG LVGALMHVMQ KRSRAIHSSD DATA SEQUENCE EGEDQAG 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 S HA 0.000 4.403 4.470 -0.112 0.000 0.327 1 S C 0.000 174.533 174.600 -0.111 0.000 1.055 1 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 1 S CB 0.000 63.127 63.200 -0.123 0.000 0.593 2 G N -0.223 108.454 108.800 -0.205 0.000 2.327 2 G HA2 0.441 4.351 3.960 -0.084 0.000 0.291 2 G HA3 0.441 4.356 3.960 -0.075 0.000 0.291 2 G C -2.563 172.143 174.900 -0.324 0.000 1.290 2 G CA -0.704 44.300 45.100 -0.160 0.000 0.857 2 G HN 0.178 8.285 8.290 -0.304 0.000 0.520 3 F N 0.155 120.110 119.950 0.008 0.000 2.620 3 F HA 0.197 4.718 4.527 -0.010 0.000 0.320 3 F C -0.917 174.858 175.800 -0.042 0.000 1.069 3 F CA -0.539 57.462 58.000 0.002 0.000 0.953 3 F CB 2.779 41.807 39.000 0.046 0.000 1.322 3 F HN -0.187 8.199 8.300 0.142 0.000 0.479 4 K N 3.822 124.354 120.400 0.219 0.000 2.227 4 K HA 0.151 4.356 4.320 -0.193 0.000 0.280 4 K C -0.030 176.593 176.600 0.038 0.000 1.041 4 K CA -0.281 55.998 56.287 -0.012 0.000 0.905 4 K CB 0.669 33.175 32.500 0.011 0.000 1.068 4 K HN 0.286 8.759 8.250 0.372 0.000 0.470 5 H N 1.246 120.367 119.070 0.084 0.000 2.998 5 H HA -0.045 4.553 4.556 0.070 0.000 0.353 5 H C -0.878 174.431 175.328 -0.032 0.000 1.099 5 H CA -0.348 55.725 56.048 0.042 0.000 1.393 5 H CB 0.534 30.313 29.762 0.027 0.000 1.343 5 H HN 0.080 7.948 8.280 -0.687 0.000 0.609 6 V N -2.208 117.744 119.914 0.063 0.000 2.655 6 V HA 0.121 4.088 4.120 -0.254 0.000 0.301 6 V C -0.721 175.208 176.094 -0.275 0.000 1.082 6 V CA -1.366 60.780 62.300 -0.256 0.000 0.899 6 V CB 1.896 33.433 31.823 -0.478 0.000 1.014 6 V HN 0.028 8.277 8.190 0.099 0.000 0.429 7 S N 5.578 121.111 115.700 -0.278 0.000 2.496 7 S HA -0.059 4.352 4.470 -0.097 0.000 0.224 7 S C 0.127 174.677 174.600 -0.084 0.000 0.996 7 S CA 1.325 59.441 58.200 -0.140 0.000 0.927 7 S CB 0.142 63.288 63.200 -0.090 0.000 0.774 7 S HN 0.446 8.584 8.310 -0.287 0.000 0.524 8 H N -2.600 116.489 119.070 0.030 0.000 2.543 8 H HA 0.172 4.738 4.556 0.016 0.000 0.269 8 H C -0.050 175.298 175.328 0.034 0.000 1.005 8 H CA -0.582 55.480 56.048 0.024 0.000 1.146 8 H CB -0.392 29.380 29.762 0.016 0.000 1.353 8 H HN -0.349 7.476 8.280 -0.685 0.043 0.595 9 V N 1.546 121.530 119.914 0.117 0.000 2.881 9 V HA -0.064 4.198 4.120 0.238 0.000 0.303 9 V C -0.189 175.987 176.094 0.136 0.000 1.070 9 V CA -0.202 62.203 62.300 0.175 0.000 1.074 9 V CB 1.095 33.028 31.823 0.184 0.000 1.012 9 V HN -0.769 7.303 8.190 -0.046 0.091 0.482 10 G N 4.634 113.525 108.800 0.153 0.000 2.608 10 G HA2 -0.029 3.975 3.960 0.074 0.000 0.210 10 G HA3 -0.029 3.993 3.960 0.105 0.000 0.210 10 G C -1.223 173.753 174.900 0.127 0.000 1.139 10 G CA -0.104 45.063 45.100 0.112 0.000 0.812 10 G HN 0.025 8.420 8.290 0.175 0.000 0.529 11 W N 0.798 122.082 121.300 -0.026 0.000 2.303 11 W HA 0.005 4.612 4.660 -0.089 0.000 0.334 11 W C -1.750 174.741 176.519 -0.046 0.000 1.197 11 W CA -0.139 57.170 57.345 -0.060 0.000 1.262 11 W CB 1.288 30.704 29.460 -0.074 0.000 1.153 11 W HN -0.722 7.675 8.180 0.363 0.000 0.596 12 D N 4.336 123.963 120.400 -1.289 0.000 2.753 12 D HA 0.303 4.212 4.640 -1.218 0.000 0.224 12 D C -2.089 173.181 176.300 -1.717 0.000 1.213 12 D CA -2.239 50.962 54.000 -1.332 0.000 0.833 12 D CB 3.560 44.025 40.800 -0.559 0.000 1.607 12 D HN -0.158 7.322 8.370 -1.483 0.000 0.463 13 P HA 0.081 4.141 4.420 -0.599 0.000 0.238 13 P C -1.386 175.677 177.300 -0.394 0.000 1.679 13 P CA 1.068 63.773 63.100 -0.658 0.000 1.080 13 P CB -0.880 30.637 31.700 -0.306 0.000 1.961 14 Q N 0.276 119.831 119.800 -0.408 0.000 1.835 14 Q HA -0.081 4.159 4.340 -0.167 0.000 0.148 14 Q C 1.086 176.979 176.000 -0.179 0.000 0.545 14 Q CA 0.355 56.016 55.803 -0.236 0.000 0.840 14 Q CB 1.436 30.041 28.738 -0.221 0.000 0.985 14 Q HN 0.634 8.509 8.270 -0.574 0.051 0.258 15 N N -0.822 117.750 118.700 -0.212 0.000 2.131 15 N HA 0.002 4.699 4.740 -0.072 0.000 0.190 15 N C 0.951 176.423 175.510 -0.063 0.000 1.055 15 N CA 1.147 54.127 53.050 -0.117 0.000 0.853 15 N CB 0.944 39.366 38.487 -0.108 0.000 1.035 15 N HN 0.305 8.509 8.380 -0.292 0.000 0.440 16 G N -0.827 107.910 108.800 -0.106 0.000 2.214 16 G HA2 -0.191 3.890 3.960 0.201 0.000 0.200 16 G HA3 -0.191 3.887 3.960 0.195 0.000 0.200 16 G C -1.800 173.187 174.900 0.146 0.000 1.126 16 G CA -0.528 44.639 45.100 0.112 0.000 1.284 16 G HN -0.244 7.897 8.290 -0.249 0.000 0.493 17 F N 3.669 123.722 119.950 0.171 0.000 2.415 17 F HA 0.126 4.787 4.527 0.224 0.000 0.348 17 F C -0.545 175.306 175.800 0.085 0.000 1.119 17 F CA 0.285 58.373 58.000 0.147 0.000 1.069 17 F CB 1.438 40.477 39.000 0.064 0.000 1.124 17 F HN -0.031 8.509 8.300 0.401 0.000 0.472 18 D N 7.806 128.350 120.400 0.240 0.000 2.767 18 D HA 0.157 4.872 4.640 0.125 0.000 0.241 18 D C 1.227 177.627 176.300 0.166 0.000 1.187 18 D CA -0.813 53.280 54.000 0.156 0.000 0.999 18 D CB -0.939 39.923 40.800 0.103 0.000 1.042 18 D HN 0.471 8.976 8.370 0.225 0.000 0.510 19 V N -1.576 118.433 119.914 0.158 0.000 2.332 19 V HA -0.381 3.821 4.120 0.136 0.000 0.248 19 V C 0.937 177.080 176.094 0.082 0.000 1.055 19 V CA 3.751 66.117 62.300 0.110 0.000 1.038 19 V CB -0.430 31.423 31.823 0.050 0.000 0.651 19 V HN -0.593 7.644 8.190 0.166 0.053 0.450 20 N N -0.634 118.106 118.700 0.067 0.000 2.192 20 N HA -0.205 4.561 4.740 0.042 0.000 0.188 20 N C 0.318 175.861 175.510 0.055 0.000 1.013 20 N CA 2.053 55.133 53.050 0.051 0.000 0.863 20 N CB -0.722 37.790 38.487 0.040 0.000 0.990 20 N HN 0.452 8.865 8.380 0.070 0.009 0.430 21 N N -2.117 116.624 118.700 0.069 0.000 2.365 21 N HA 0.149 4.924 4.740 0.058 0.000 0.257 21 N C -1.774 173.790 175.510 0.090 0.000 1.287 21 N CA -0.753 52.337 53.050 0.067 0.000 0.882 21 N CB 0.686 39.206 38.487 0.055 0.000 1.250 21 N HN -0.401 7.879 8.380 0.081 0.148 0.507 22 L N 2.201 123.493 121.223 0.115 0.000 2.499 22 L HA -0.150 4.293 4.340 0.180 0.005 0.273 22 L C -0.444 176.504 176.870 0.130 0.000 1.195 22 L CA 0.416 55.351 54.840 0.158 0.000 0.882 22 L CB 0.640 42.817 42.059 0.196 0.000 1.133 22 L HN -0.727 7.381 8.230 0.106 0.186 0.483 23 D N 5.453 125.931 120.400 0.131 0.000 2.533 23 D HA -0.050 4.636 4.640 0.076 0.000 0.236 23 D C -0.289 176.068 176.300 0.094 0.000 1.137 23 D CA -0.599 53.459 54.000 0.096 0.000 0.867 23 D CB 1.229 42.080 40.800 0.085 0.000 1.170 23 D HN 0.071 8.532 8.370 0.151 0.000 0.474 24 P HA -0.297 4.162 4.420 0.065 0.000 0.214 24 P C 1.204 178.540 177.300 0.060 0.000 1.169 24 P CA 2.495 65.632 63.100 0.060 0.000 0.908 24 P CB 0.373 32.098 31.700 0.042 0.000 0.791 25 D N -3.026 117.401 120.400 0.045 0.000 2.103 25 D HA -0.338 4.318 4.640 0.026 0.000 0.190 25 D C 2.349 178.672 176.300 0.038 0.000 0.997 25 D CA 3.307 57.326 54.000 0.031 0.000 0.833 25 D CB -0.421 40.388 40.800 0.015 0.000 0.961 25 D HN -0.133 8.261 8.370 0.040 0.000 0.447 26 L N -1.205 120.051 121.223 0.054 0.000 2.081 26 L HA -0.395 3.936 4.340 -0.015 0.000 0.212 26 L C 1.757 178.707 176.870 0.133 0.000 1.080 26 L CA 2.811 57.688 54.840 0.062 0.000 0.754 26 L CB -0.704 41.434 42.059 0.132 0.000 0.893 26 L HN -0.248 8.017 8.230 0.058 0.000 0.433 27 R N -1.999 118.605 120.500 0.174 0.000 2.096 27 R HA -0.400 4.131 4.340 0.319 0.000 0.240 27 R C 2.532 178.933 176.300 0.168 0.000 1.139 27 R CA 3.735 59.960 56.100 0.209 0.000 0.952 27 R CB -0.435 29.946 30.300 0.135 0.000 0.854 27 R HN 0.368 8.611 8.270 0.139 0.110 0.436 28 S N -0.202 115.553 115.700 0.093 0.000 2.402 28 S HA -0.193 4.319 4.470 0.070 0.000 0.229 28 S C 2.022 176.644 174.600 0.038 0.000 1.021 28 S CA 3.139 61.376 58.200 0.062 0.000 0.974 28 S CB -0.194 63.028 63.200 0.036 0.000 0.800 28 S HN -0.610 7.746 8.310 0.078 0.000 0.484 29 L N 0.528 121.748 121.223 -0.006 0.000 2.261 29 L HA -0.238 4.072 4.340 -0.050 0.000 0.216 29 L C 0.833 177.601 176.870 -0.170 0.000 1.114 29 L CA 2.256 57.039 54.840 -0.095 0.000 0.777 29 L CB -0.791 41.176 42.059 -0.152 0.000 0.910 29 L HN -0.397 7.716 8.230 0.008 0.122 0.440 30 F N -2.204 117.760 119.950 0.022 0.000 2.243 30 F HA -0.055 4.436 4.527 -0.059 0.000 0.287 30 F C 1.810 177.583 175.800 -0.045 0.000 1.067 30 F CA 2.983 60.963 58.000 -0.032 0.000 1.304 30 F CB 0.195 39.165 39.000 -0.050 0.000 1.087 30 F HN -0.737 7.478 8.300 0.125 0.161 0.513 31 S N 0.061 115.866 115.700 0.176 0.000 2.420 31 S HA -0.338 4.173 4.470 0.068 0.000 0.237 31 S C 2.309 176.937 174.600 0.047 0.000 1.023 31 S CA 3.514 61.764 58.200 0.083 0.000 0.991 31 S CB -0.208 63.031 63.200 0.064 0.000 0.792 31 S HN -0.511 7.924 8.310 0.208 0.000 0.488 32 R N -1.458 119.064 120.500 0.037 0.000 2.093 32 R HA -0.166 4.180 4.340 0.011 0.000 0.224 32 R C 1.046 177.343 176.300 -0.004 0.000 1.101 32 R CA 2.089 58.195 56.100 0.010 0.000 0.979 32 R CB -0.060 30.239 30.300 -0.001 0.000 0.877 32 R HN -0.294 7.965 8.270 0.047 0.039 0.441 33 A N -3.887 118.925 122.820 -0.013 0.000 2.067 33 A HA -0.031 4.259 4.320 -0.050 0.000 0.217 33 A C -0.111 177.466 177.584 -0.011 0.000 1.156 33 A CA 0.740 52.753 52.037 -0.041 0.000 0.683 33 A CB 1.031 19.964 19.000 -0.112 0.000 0.808 33 A HN -0.423 7.629 8.150 -0.001 0.097 0.455 34 G N -2.561 106.247 108.800 0.014 0.000 2.427 34 G HA2 -0.260 3.703 3.960 0.005 0.000 0.193 34 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.193 34 G C -0.913 173.985 174.900 -0.003 0.000 1.086 34 G CA -0.369 44.733 45.100 0.004 0.000 0.818 34 G HN -0.230 8.048 8.290 0.033 0.031 0.490 35 I N 0.070 120.648 120.570 0.013 0.000 2.545 35 I HA 0.339 4.465 4.170 -0.074 0.000 0.292 35 I C -1.348 174.703 176.117 -0.110 0.000 1.040 35 I CA -1.314 59.953 61.300 -0.056 0.000 1.068 35 I CB 3.126 41.093 38.000 -0.055 0.000 1.251 35 I HN -0.652 7.590 8.210 0.054 0.000 0.424 36 S N 4.913 120.522 115.700 -0.152 0.000 2.798 36 S HA 0.228 4.624 4.470 -0.123 0.000 0.312 36 S C 0.527 174.998 174.600 -0.214 0.000 1.122 36 S CA -1.897 56.216 58.200 -0.145 0.000 0.949 36 S CB 2.412 65.559 63.200 -0.087 0.000 1.235 36 S HN 0.051 8.271 8.310 -0.149 0.000 0.552 37 E N 0.193 120.298 120.200 -0.159 0.000 2.267 37 E HA -0.305 3.913 4.350 -0.220 0.000 0.197 37 E C 1.657 178.173 176.600 -0.140 0.000 0.998 37 E CA 3.404 59.710 56.400 -0.157 0.000 0.830 37 E CB -0.324 29.325 29.700 -0.086 0.000 0.751 37 E HN 0.679 8.972 8.360 -0.112 0.000 0.491 38 A N -1.515 121.237 122.820 -0.114 0.000 1.902 38 A HA -0.138 4.145 4.320 -0.062 0.000 0.217 38 A C 1.174 178.696 177.584 -0.103 0.000 1.181 38 A CA 2.482 54.469 52.037 -0.085 0.000 0.623 38 A CB -0.186 18.776 19.000 -0.064 0.000 0.818 38 A HN -0.572 7.472 8.150 -0.108 0.041 0.443 39 Q N -3.376 116.327 119.800 -0.161 0.000 2.331 39 Q HA -0.134 4.142 4.340 -0.107 0.000 0.203 39 Q C 1.872 177.719 176.000 -0.255 0.000 0.944 39 Q CA 2.463 58.159 55.803 -0.178 0.000 0.892 39 Q CB 0.554 29.171 28.738 -0.202 0.000 0.983 39 Q HN -0.622 7.538 8.270 -0.183 0.000 0.482 40 L N -4.194 116.802 121.223 -0.378 0.000 2.416 40 L HA 0.017 3.974 4.340 -0.638 0.000 0.216 40 L C 0.521 177.344 176.870 -0.079 0.000 1.098 40 L CA 0.984 55.534 54.840 -0.483 0.000 0.840 40 L CB 0.426 42.021 42.059 -0.773 0.000 0.981 40 L HN -0.755 7.131 8.230 -0.349 0.136 0.462 41 T N -6.747 107.768 114.554 -0.065 0.000 3.330 41 T HA -0.009 4.369 4.350 0.047 0.000 0.249 41 T C -1.052 173.664 174.700 0.026 0.000 0.980 41 T CA -0.438 61.666 62.100 0.006 0.000 0.920 41 T CB -0.161 68.698 68.868 -0.014 0.000 1.065 41 T HN -0.195 7.883 8.240 -0.115 0.093 0.588 42 D N 1.439 121.869 120.400 0.050 0.000 2.686 42 D HA 0.161 4.829 4.640 0.047 0.000 0.249 42 D C -0.523 175.841 176.300 0.106 0.000 1.260 42 D CA -0.226 53.809 54.000 0.058 0.000 0.910 42 D CB 3.048 43.866 40.800 0.031 0.000 1.323 42 D HN -0.623 7.679 8.370 0.063 0.106 0.561 43 A N 5.941 128.817 122.820 0.093 0.000 2.076 43 A HA -0.269 4.138 4.320 0.145 0.000 0.220 43 A C 1.346 179.001 177.584 0.118 0.000 1.160 43 A CA 2.815 54.917 52.037 0.108 0.000 0.653 43 A CB 0.094 19.132 19.000 0.063 0.000 0.801 43 A HN 0.559 8.750 8.150 0.068 0.000 0.455 44 E N -3.273 116.982 120.200 0.091 0.000 2.076 44 E HA -0.278 4.122 4.350 0.084 0.000 0.190 44 E C 1.602 178.262 176.600 0.099 0.000 0.979 44 E CA 2.844 59.294 56.400 0.082 0.000 0.807 44 E CB -0.155 29.577 29.700 0.054 0.000 0.761 44 E HN 0.370 8.732 8.360 0.075 0.043 0.454 45 T N 0.458 115.072 114.554 0.099 0.000 3.009 45 T HA -0.098 4.308 4.350 0.092 0.000 0.258 45 T C 1.951 176.769 174.700 0.196 0.000 1.063 45 T CA 3.277 65.439 62.100 0.103 0.000 1.139 45 T CB -0.465 68.427 68.868 0.041 0.000 0.890 45 T HN -0.778 7.433 8.240 0.086 0.080 0.471 46 S N 2.280 118.144 115.700 0.274 0.000 2.387 46 S HA -0.380 4.553 4.470 0.771 0.000 0.230 46 S C 1.575 176.418 174.600 0.405 0.000 1.035 46 S CA 4.297 62.803 58.200 0.509 0.000 1.014 46 S CB -0.674 62.825 63.200 0.498 0.000 0.836 46 S HN 0.824 9.146 8.310 0.215 0.117 0.466 47 K N 1.291 121.858 120.400 0.279 0.000 2.128 47 K HA -0.084 4.168 4.320 -0.112 0.000 0.202 47 K C 1.688 178.372 176.600 0.141 0.000 1.050 47 K CA 1.866 58.222 56.287 0.115 0.000 0.966 47 K CB 0.155 32.744 32.500 0.148 0.000 0.759 47 K HN -0.847 7.538 8.250 0.256 0.018 0.454 48 L N -1.212 120.108 121.223 0.161 0.000 2.127 48 L HA -0.205 4.225 4.340 0.150 0.000 0.211 48 L C 1.718 178.693 176.870 0.174 0.000 1.089 48 L CA 2.866 57.796 54.840 0.151 0.000 0.757 48 L CB -0.505 41.620 42.059 0.109 0.000 0.899 48 L HN -0.779 7.476 8.230 0.158 0.070 0.434 49 I N -4.385 116.319 120.570 0.223 0.000 3.030 49 I HA -0.246 4.050 4.170 0.211 0.000 0.270 49 I C 1.614 177.900 176.117 0.282 0.000 1.211 49 I CA 2.200 63.666 61.300 0.277 0.000 1.479 49 I CB 0.188 38.403 38.000 0.359 0.000 1.105 49 I HN 0.140 8.476 8.210 0.247 0.022 0.447 50 Y N 1.580 121.842 120.300 -0.063 0.000 2.384 50 Y HA -0.524 3.845 4.550 -0.302 0.000 0.289 50 Y C 0.675 176.402 175.900 -0.287 0.000 1.152 50 Y CA 2.150 60.004 58.100 -0.411 0.000 1.258 50 Y CB -1.205 36.508 38.460 -1.245 0.000 0.979 50 Y HN -0.545 7.755 8.280 0.228 0.117 0.549 51 D N 0.630 120.873 120.400 -0.261 0.000 2.311 51 D HA -0.349 3.868 4.640 -0.705 0.000 0.212 51 D C 1.731 177.916 176.300 -0.192 0.000 0.972 51 D CA 2.782 56.587 54.000 -0.324 0.000 0.887 51 D CB -0.415 40.385 40.800 0.001 0.000 0.915 51 D HN -0.276 8.088 8.370 0.068 0.047 0.497 52 F N 1.649 121.475 119.950 -0.208 0.000 2.148 52 F HA -0.073 4.374 4.527 -0.135 0.000 0.285 52 F C 0.877 176.559 175.800 -0.196 0.000 1.092 52 F CA 3.174 61.087 58.000 -0.145 0.000 1.218 52 F CB 1.104 40.076 39.000 -0.047 0.000 1.059 52 F HN 0.025 8.212 8.300 0.116 0.183 0.490 53 I N -2.605 117.852 120.570 -0.188 0.000 2.700 53 I HA -0.546 3.365 4.170 -0.431 0.000 0.261 53 I C 0.997 176.891 176.117 -0.371 0.000 1.219 53 I CA 3.014 64.142 61.300 -0.287 0.000 1.463 53 I CB -0.829 37.133 38.000 -0.063 0.000 1.092 53 I HN -0.485 7.782 8.210 0.094 0.000 0.452 54 E N -0.842 119.038 120.200 -0.535 0.000 2.060 54 E HA -0.346 3.722 4.350 -0.469 0.000 0.189 54 E C 2.055 178.340 176.600 -0.525 0.000 0.974 54 E CA 3.019 59.026 56.400 -0.654 0.000 0.808 54 E CB 0.010 28.922 29.700 -1.314 0.000 0.768 54 E HN 0.036 8.009 8.360 -0.563 0.048 0.453 55 D N 0.030 120.136 120.400 -0.490 0.000 2.183 55 D HA -0.165 4.298 4.640 -0.295 0.000 0.203 55 D C 1.954 178.086 176.300 -0.279 0.000 0.969 55 D CA 2.306 56.116 54.000 -0.316 0.000 0.842 55 D CB 0.339 41.031 40.800 -0.179 0.000 0.957 55 D HN -0.522 7.432 8.370 -0.510 0.110 0.484 56 Q N -2.914 116.641 119.800 -0.409 0.000 2.297 56 Q HA -0.185 3.938 4.340 -0.362 0.000 0.208 56 Q C 1.044 176.879 176.000 -0.274 0.000 0.981 56 Q CA 1.155 56.705 55.803 -0.421 0.000 0.876 56 Q CB 0.410 28.738 28.738 -0.684 0.000 0.921 56 Q HN 0.248 8.106 8.270 -0.506 0.108 0.446 57 G N -3.160 105.496 108.800 -0.241 0.000 2.316 57 G HA2 -0.164 3.714 3.960 -0.137 0.000 0.203 57 G HA3 -0.164 3.705 3.960 -0.153 0.000 0.203 57 G C -1.463 173.345 174.900 -0.153 0.000 0.999 57 G CA -0.154 44.845 45.100 -0.168 0.000 0.649 57 G HN -0.601 7.471 8.290 -0.280 0.050 0.489 58 G N -2.782 105.912 108.800 -0.177 0.000 2.306 58 G HA2 -0.089 3.884 3.960 -0.104 0.000 0.340 58 G HA3 -0.089 3.811 3.960 -0.099 0.000 0.340 58 G C -0.864 173.966 174.900 -0.117 0.000 1.630 58 G CA -0.588 44.439 45.100 -0.122 0.000 0.937 58 G HN -1.080 7.005 8.290 -0.233 0.065 0.693 59 L N 2.098 123.279 121.223 -0.071 0.000 1.970 59 L HA -0.356 3.942 4.340 -0.070 0.000 0.212 59 L C 0.269 177.119 176.870 -0.034 0.000 1.071 59 L CA 3.375 58.191 54.840 -0.041 0.000 0.751 59 L CB 0.019 42.092 42.059 0.023 0.000 0.889 59 L HN 0.408 8.610 8.230 -0.046 0.000 0.432 60 E N -0.637 119.551 120.200 -0.020 0.000 2.152 60 E HA -0.360 3.983 4.350 -0.011 0.000 0.192 60 E C 1.503 178.076 176.600 -0.046 0.000 0.983 60 E CA 2.662 59.049 56.400 -0.021 0.000 0.818 60 E CB -1.494 28.201 29.700 -0.010 0.000 0.758 60 E HN 0.124 8.478 8.360 -0.010 0.000 0.467 61 A N -0.586 122.193 122.820 -0.068 0.000 2.070 61 A HA -0.141 4.130 4.320 -0.082 0.000 0.220 61 A C 1.094 178.622 177.584 -0.092 0.000 1.159 61 A CA 2.399 54.383 52.037 -0.089 0.000 0.656 61 A CB -0.952 17.979 19.000 -0.115 0.000 0.800 61 A HN -0.016 8.006 8.150 -0.066 0.089 0.453 62 V N -2.074 117.781 119.914 -0.097 0.000 2.535 62 V HA -0.279 3.772 4.120 -0.116 0.000 0.246 62 V C 1.660 177.712 176.094 -0.069 0.000 1.045 62 V CA 2.743 64.981 62.300 -0.105 0.000 1.058 62 V CB -0.572 31.169 31.823 -0.137 0.000 0.689 62 V HN -0.053 7.837 8.190 -0.091 0.245 0.461 63 R N 0.617 121.088 120.500 -0.050 0.000 2.119 63 R HA -0.386 4.076 4.340 -0.026 -0.138 0.246 63 R C 2.785 179.066 176.300 -0.032 0.000 1.146 63 R CA 4.150 60.231 56.100 -0.031 0.000 0.962 63 R CB -0.403 29.886 30.300 -0.018 0.000 0.863 63 R HN -0.620 7.533 8.270 -0.049 0.088 0.442 64 Q N -3.127 116.650 119.800 -0.038 0.000 2.291 64 Q HA -0.342 3.982 4.340 -0.028 0.000 0.206 64 Q C 2.021 177.998 176.000 -0.037 0.000 0.976 64 Q CA 2.908 58.689 55.803 -0.036 0.000 0.875 64 Q CB -0.252 28.462 28.738 -0.041 0.000 0.927 64 Q HN -0.360 7.878 8.270 -0.044 0.005 0.450 65 E N -0.158 120.014 120.200 -0.046 0.000 2.060 65 E HA -0.185 4.140 4.350 -0.042 0.000 0.189 65 E C 2.250 178.828 176.600 -0.036 0.000 0.974 65 E CA 2.376 58.748 56.400 -0.046 0.000 0.808 65 E CB 0.033 29.695 29.700 -0.063 0.000 0.768 65 E HN -0.080 8.061 8.360 -0.053 0.187 0.453 66 M N -1.397 118.181 119.600 -0.036 0.000 2.195 66 M HA -0.336 4.130 4.480 -0.024 0.000 0.260 66 M C 1.597 177.886 176.300 -0.018 0.000 1.066 66 M CA 3.645 58.930 55.300 -0.025 0.000 1.089 66 M CB -0.189 32.398 32.600 -0.022 0.000 1.377 66 M HN 0.112 8.377 8.290 -0.042 0.000 0.411 67 R N -5.545 114.944 120.500 -0.019 0.000 2.152 67 R HA -0.278 4.056 4.340 -0.011 0.000 0.232 67 R C 2.405 178.696 176.300 -0.014 0.000 1.117 67 R CA 2.585 58.677 56.100 -0.014 0.000 0.981 67 R CB 0.152 30.443 30.300 -0.014 0.000 0.870 67 R HN -0.523 7.714 8.270 -0.022 0.020 0.451 68 R N -3.193 117.296 120.500 -0.018 0.000 2.128 68 R HA -0.023 4.308 4.340 -0.014 0.000 0.211 68 R C 1.466 177.757 176.300 -0.015 0.000 1.067 68 R CA 1.632 57.722 56.100 -0.017 0.000 1.010 68 R CB 0.951 31.239 30.300 -0.020 0.000 0.922 68 R HN -0.273 7.825 8.270 -0.022 0.159 0.457 69 Q N 1.088 120.877 119.800 -0.017 0.000 3.091 69 Q HA -0.051 4.280 4.340 -0.014 0.000 0.301 69 Q C -0.781 175.212 176.000 -0.012 0.000 1.337 69 Q CA -0.831 54.963 55.803 -0.015 0.000 1.083 69 Q CB -0.514 28.213 28.738 -0.019 0.000 1.477 69 Q HN -0.166 7.910 8.270 -0.020 0.181 0.537 70 G N 2.033 110.828 108.800 -0.009 0.000 2.293 70 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.282 70 G HA3 -0.099 3.858 3.960 -0.006 0.000 0.282 70 G C -2.414 172.482 174.900 -0.005 0.000 1.299 70 G CA -0.709 44.387 45.100 -0.006 0.000 1.018 70 G HN -0.663 7.571 8.290 -0.009 0.050 0.478 71 G N -0.941 107.857 108.800 -0.003 0.000 2.673 71 G HA2 0.342 4.300 3.960 -0.003 0.000 0.185 71 G HA3 0.342 4.301 3.960 -0.001 0.000 0.185 71 G C -1.113 173.787 174.900 0.000 0.000 1.731 71 G CA 0.071 45.170 45.100 -0.002 0.000 0.788 71 G HN 0.166 8.455 8.290 -0.002 0.000 0.793 72 S N 1.974 117.675 115.700 0.002 0.000 2.327 72 S HA 0.333 4.806 4.470 0.005 0.000 0.203 72 S C -0.149 174.454 174.600 0.006 0.000 1.326 72 S CA -0.614 57.588 58.200 0.004 0.000 1.248 72 S CB -0.166 63.037 63.200 0.005 0.000 1.199 72 S HN 0.092 8.403 8.310 0.002 0.000 0.422 73 G N 1.861 110.664 108.800 0.006 0.000 2.556 73 G HA2 -0.289 3.675 3.960 0.007 0.000 0.283 73 G HA3 -0.289 3.676 3.960 0.009 0.000 0.283 73 G C 0.277 175.181 174.900 0.006 0.000 1.177 73 G CA -0.009 45.095 45.100 0.007 0.000 0.978 73 G HN -0.150 8.143 8.290 0.004 0.000 0.554 74 G N 0.266 109.070 108.800 0.007 0.000 3.298 74 G HA2 -0.289 3.674 3.960 0.006 0.000 0.260 74 G HA3 -0.289 3.674 3.960 0.004 0.000 0.260 74 G C -1.201 173.702 174.900 0.005 0.000 1.681 74 G CA 0.048 45.151 45.100 0.005 0.000 1.094 74 G HN 0.067 8.362 8.290 0.008 0.000 0.575 75 S N 2.351 118.054 115.700 0.004 0.000 3.402 75 S HA -0.044 4.428 4.470 0.004 0.000 0.127 75 S C -1.334 173.268 174.600 0.002 0.000 0.852 75 S CA 0.328 58.531 58.200 0.004 0.000 0.823 75 S CB 0.077 63.279 63.200 0.004 0.000 1.333 75 S HN 0.141 8.453 8.310 0.003 0.000 0.663 76 Q N 1.596 121.397 119.800 0.002 0.000 2.413 76 Q HA 0.214 4.555 4.340 0.001 0.000 0.258 76 Q C -0.350 175.651 176.000 0.000 0.000 1.037 76 Q CA -0.474 55.330 55.803 0.001 0.000 0.764 76 Q CB 0.184 28.922 28.738 0.000 0.000 1.217 76 Q HN 0.067 8.338 8.270 0.002 0.000 0.490 77 S N 4.468 120.169 115.700 0.000 0.000 3.098 77 S HA -0.253 4.217 4.470 0.001 0.000 0.854 77 S C 0.479 175.078 174.600 -0.001 0.000 1.004 77 S CA -0.316 57.883 58.200 -0.000 0.000 1.292 77 S CB 0.442 63.641 63.200 -0.001 0.000 0.932 77 S HN 0.302 8.613 8.310 0.001 0.000 0.283 78 S N 4.659 120.358 115.700 -0.001 0.000 2.486 78 S HA -0.033 4.436 4.470 -0.002 0.000 0.220 78 S C 0.506 175.102 174.600 -0.006 0.000 1.011 78 S CA 0.991 59.189 58.200 -0.002 0.000 0.921 78 S CB 0.420 63.620 63.200 -0.000 0.000 0.785 78 S HN 0.355 8.666 8.310 0.001 0.000 0.517 79 E N 1.316 121.512 120.200 -0.005 0.000 3.473 79 E HA -0.093 4.247 4.350 -0.017 0.000 0.309 79 E C 0.712 177.304 176.600 -0.013 0.000 1.502 79 E CA 0.028 56.421 56.400 -0.011 0.000 1.525 79 E CB 0.335 30.031 29.700 -0.007 0.000 1.183 79 E HN -0.506 7.852 8.360 -0.002 0.000 0.757 80 G N -1.451 107.339 108.800 -0.017 0.000 2.920 80 G HA2 -0.238 3.712 3.960 -0.017 0.000 0.210 80 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.210 80 G C -0.006 174.892 174.900 -0.002 0.000 0.806 80 G CA 0.097 45.189 45.100 -0.013 0.000 0.853 80 G HN 0.212 8.488 8.290 -0.023 0.000 0.333 81 L N 0.934 122.163 121.223 0.011 0.000 2.562 81 L HA -0.503 3.883 4.340 0.076 0.000 0.425 81 L C -0.392 176.555 176.870 0.129 0.000 0.852 81 L CA 2.436 57.317 54.840 0.067 0.000 3.307 81 L CB -0.983 41.097 42.059 0.034 0.000 0.645 81 L HN 0.036 8.264 8.230 -0.002 0.000 0.799 82 V N -0.831 119.102 119.914 0.031 0.000 2.591 82 V HA -0.276 3.807 4.120 -0.063 0.000 0.249 82 V C 1.691 177.727 176.094 -0.097 0.000 1.053 82 V CA 3.702 65.978 62.300 -0.040 0.000 1.068 82 V CB -0.165 31.635 31.823 -0.038 0.000 0.689 82 V HN -0.309 7.799 8.190 0.013 0.090 0.462 83 G N -2.249 106.506 108.800 -0.075 0.000 2.470 83 G HA2 -0.294 3.626 3.960 -0.067 0.000 0.220 83 G HA3 -0.294 3.603 3.960 -0.104 0.000 0.220 83 G C -0.010 174.721 174.900 -0.282 0.000 1.121 83 G CA 1.783 46.812 45.100 -0.118 0.000 0.766 83 G HN 0.356 8.618 8.290 -0.045 0.000 0.553 84 A N 0.964 123.654 122.820 -0.217 0.000 1.903 84 A HA -0.139 3.891 4.320 -0.483 0.000 0.213 84 A C 1.216 178.646 177.584 -0.256 0.000 1.185 84 A CA 2.062 53.963 52.037 -0.226 0.000 0.628 84 A CB -0.280 18.765 19.000 0.076 0.000 0.830 84 A HN -0.834 7.215 8.150 -0.096 0.044 0.446 85 L N -1.524 119.364 121.223 -0.559 0.000 2.265 85 L HA -0.286 3.399 4.340 -1.091 0.000 0.215 85 L C 1.452 178.114 176.870 -0.347 0.000 1.117 85 L CA 2.489 56.767 54.840 -0.936 0.000 0.782 85 L CB -0.372 40.840 42.059 -1.412 0.000 0.914 85 L HN -0.769 7.181 8.230 -0.467 0.000 0.441 86 M N -4.850 114.649 119.600 -0.168 0.000 2.319 86 M HA -0.375 4.081 4.480 -0.039 0.000 0.265 86 M C 2.026 178.402 176.300 0.127 0.000 1.068 86 M CA 3.646 58.948 55.300 0.003 0.000 1.118 86 M CB -0.535 32.108 32.600 0.070 0.000 1.395 86 M HN -0.716 7.419 8.290 -0.198 0.036 0.435 87 H N -0.917 118.108 119.070 -0.076 0.000 2.470 87 H HA -0.154 4.383 4.556 -0.031 0.000 0.289 87 H C 2.394 177.703 175.328 -0.031 0.000 1.033 87 H CA 1.987 58.012 56.048 -0.038 0.000 1.331 87 H CB 0.390 30.143 29.762 -0.016 0.000 1.414 87 H HN -0.529 7.696 8.280 0.139 0.139 0.545 88 V N -0.050 119.909 119.914 0.075 0.000 2.667 88 V HA -0.314 3.850 4.120 0.073 0.000 0.252 88 V C 1.139 177.248 176.094 0.025 0.000 1.065 88 V CA 2.924 65.251 62.300 0.045 0.000 1.083 88 V CB -0.636 31.198 31.823 0.019 0.000 0.692 88 V HN -0.621 7.455 8.190 0.021 0.127 0.468 89 M N -2.967 116.634 119.600 0.002 0.000 2.447 89 M HA -0.084 4.397 4.480 0.002 0.000 0.264 89 M C 2.057 178.354 176.300 -0.006 0.000 1.095 89 M CA 0.383 55.680 55.300 -0.005 0.000 1.125 89 M CB -1.565 31.023 32.600 -0.020 0.000 1.389 89 M HN -0.739 7.520 8.290 -0.008 0.027 0.459 90 Q N 0.005 119.802 119.800 -0.005 0.000 2.170 90 Q HA -0.376 3.948 4.340 -0.028 0.000 0.203 90 Q C 2.214 178.204 176.000 -0.016 0.000 0.976 90 Q CA 3.294 59.084 55.803 -0.023 0.000 0.858 90 Q CB -0.698 28.009 28.738 -0.052 0.000 0.907 90 Q HN -0.347 7.794 8.270 0.009 0.134 0.433 91 K N -0.993 119.407 120.400 0.000 0.000 2.063 91 K HA -0.288 4.032 4.320 0.000 0.000 0.208 91 K C 2.616 179.215 176.600 -0.002 0.000 1.048 91 K CA 2.751 59.041 56.287 0.005 0.000 0.928 91 K CB -0.428 32.086 32.500 0.024 0.000 0.713 91 K HN -0.440 7.795 8.250 0.011 0.021 0.442 92 R N -2.525 117.973 120.500 -0.003 0.000 2.153 92 R HA -0.113 4.218 4.340 -0.016 0.000 0.218 92 R C 2.298 178.580 176.300 -0.030 0.000 1.072 92 R CA 1.937 58.028 56.100 -0.015 0.000 0.990 92 R CB -0.323 29.971 30.300 -0.011 0.000 0.889 92 R HN -0.671 7.513 8.270 0.002 0.088 0.452 93 S N -0.081 115.603 115.700 -0.026 0.000 2.383 93 S HA -0.219 4.231 4.470 -0.034 0.000 0.227 93 S C 0.982 175.565 174.600 -0.028 0.000 1.026 93 S CA 3.161 61.343 58.200 -0.029 0.000 0.981 93 S CB 0.131 63.315 63.200 -0.027 0.000 0.818 93 S HN -0.262 7.914 8.310 -0.020 0.121 0.472 94 R N -1.023 119.462 120.500 -0.025 0.000 2.152 94 R HA -0.161 4.167 4.340 -0.020 0.000 0.232 94 R C -0.736 175.552 176.300 -0.021 0.000 1.117 94 R CA 1.252 57.339 56.100 -0.021 0.000 0.981 94 R CB 0.387 30.677 30.300 -0.018 0.000 0.870 94 R HN -0.502 7.755 8.270 -0.023 0.000 0.451 95 A N -1.716 121.086 122.820 -0.030 0.000 2.276 95 A HA 0.045 4.350 4.320 -0.024 0.000 0.300 95 A C -0.461 177.082 177.584 -0.069 0.000 1.235 95 A CA -0.148 51.865 52.037 -0.040 0.000 0.867 95 A CB 0.417 19.390 19.000 -0.044 0.000 1.137 95 A HN -0.857 7.126 8.150 -0.031 0.148 0.527 96 I N 2.727 123.269 120.570 -0.047 0.000 2.512 96 I HA -0.115 4.015 4.170 -0.068 0.000 0.247 96 I C 0.078 176.124 176.117 -0.120 0.000 1.094 96 I CA 0.890 62.164 61.300 -0.042 0.000 1.427 96 I CB 0.863 38.886 38.000 0.039 0.000 1.149 96 I HN 0.296 8.496 8.210 -0.018 0.000 0.438 97 H N -3.498 115.575 119.070 0.005 0.000 4.046 97 H HA 0.116 4.677 4.556 0.008 0.000 0.218 97 H C -1.324 174.008 175.328 0.007 0.000 1.143 97 H CA 0.179 56.231 56.048 0.006 0.000 1.298 97 H CB 0.088 29.853 29.762 0.005 0.000 3.003 97 H HN -0.262 8.054 8.280 0.060 0.000 0.527 98 S N -0.203 115.544 115.700 0.079 0.000 2.458 98 S HA 0.035 4.544 4.470 0.064 0.000 0.223 98 S C 1.972 176.604 174.600 0.052 0.000 1.019 98 S CA 1.061 59.296 58.200 0.058 0.000 0.937 98 S CB 0.313 63.532 63.200 0.032 0.000 0.788 98 S HN -0.122 8.208 8.310 0.033 0.000 0.511 99 S N 0.894 116.622 115.700 0.047 0.000 2.383 99 S HA -0.196 4.294 4.470 0.033 0.000 0.229 99 S C 0.397 175.032 174.600 0.058 0.000 1.030 99 S CA 2.528 60.754 58.200 0.043 0.000 1.002 99 S CB -0.108 63.111 63.200 0.031 0.000 0.829 99 S HN -0.231 8.099 8.310 0.034 0.000 0.467 100 D N 1.327 121.783 120.400 0.093 0.000 2.894 100 D HA 0.207 4.883 4.640 0.060 0.000 0.248 100 D C -1.611 174.725 176.300 0.060 0.000 1.291 100 D CA -0.025 54.025 54.000 0.083 0.000 0.840 100 D CB -0.002 40.869 40.800 0.119 0.000 1.044 100 D HN -0.015 8.418 8.370 0.128 0.014 0.484 101 E N 0.867 121.097 120.200 0.050 0.000 2.146 101 E HA 0.018 4.386 4.350 0.030 0.000 0.282 101 E C -0.689 175.925 176.600 0.022 0.000 0.989 101 E CA -0.038 56.383 56.400 0.034 0.000 0.799 101 E CB 0.255 29.976 29.700 0.035 0.000 1.088 101 E HN -0.713 7.593 8.360 0.050 0.084 0.397 102 G N 5.595 114.403 108.800 0.014 0.000 3.373 102 G HA2 -0.021 3.944 3.960 0.009 0.000 0.235 102 G HA3 -0.021 3.946 3.960 0.012 0.000 0.235 102 G C -1.382 173.521 174.900 0.005 0.000 3.905 102 G CA -0.352 44.754 45.100 0.010 0.000 0.462 102 G HN 0.046 8.342 8.290 0.011 0.000 0.298 103 E N 0.412 120.613 120.200 0.002 0.000 2.324 103 E HA 0.024 4.372 4.350 -0.004 0.000 0.271 103 E C -0.617 175.983 176.600 -0.001 0.000 1.028 103 E CA 0.674 57.073 56.400 -0.002 0.000 0.890 103 E CB 0.942 30.639 29.700 -0.005 0.000 1.004 103 E HN -0.062 8.300 8.360 0.002 0.000 0.431 104 D N 2.198 122.598 120.400 -0.001 0.000 2.479 104 D HA 0.060 4.701 4.640 0.000 0.000 0.221 104 D C -0.291 176.008 176.300 -0.001 0.000 1.104 104 D CA 0.422 54.421 54.000 -0.000 0.000 0.849 104 D CB 0.762 41.562 40.800 0.001 0.000 1.072 104 D HN 0.206 8.575 8.370 -0.002 0.000 0.502 105 Q N 0.560 120.358 119.800 -0.003 0.000 2.332 105 Q HA -0.042 4.296 4.340 -0.003 0.000 0.263 105 Q C -0.908 175.090 176.000 -0.004 0.000 0.979 105 Q CA -0.017 55.783 55.803 -0.003 0.000 0.885 105 Q CB 0.798 29.533 28.738 -0.005 0.000 1.218 105 Q HN -0.313 7.955 8.270 -0.004 0.000 0.405 106 A N 2.234 125.052 122.820 -0.003 0.000 2.342 106 A HA 0.391 4.709 4.320 -0.003 0.000 0.323 106 A C -0.958 176.624 177.584 -0.003 0.000 1.125 106 A CA -0.020 52.016 52.037 -0.003 0.000 0.785 106 A CB 0.860 19.859 19.000 -0.002 0.000 1.221 106 A HN 0.355 8.504 8.150 -0.003 0.000 0.463 107 G N 0.000 108.798 108.800 -0.003 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 107 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 107 G HN 0.000 8.288 8.290 -0.004 0.000 0.925