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 2jod_1_A DATA FIRST_RESID 17 DATA SEQUENCE MGSMAHSDGI FKKEQAMcLE KIQRANELMG FNDSSPGcPG MWDNITcWKP DATA SEQUENCE AHVGEMVLVS cPELFRIFNP DQDMGVVSRN cTEDGWSEPF PHYFDAcGFD DATA SEQUENCE EYESET 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 17 M HA 0.000 4.463 4.480 -0.028 0.000 0.227 17 M C 0.000 176.287 176.300 -0.021 0.000 1.140 17 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 17 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 18 G N 0.654 109.444 108.800 -0.018 0.000 2.411 18 G HA2 0.162 4.119 3.960 -0.005 0.000 0.213 18 G HA3 0.162 4.118 3.960 -0.006 0.000 0.213 18 G C -0.160 174.732 174.900 -0.014 0.000 1.166 18 G CA 0.045 45.139 45.100 -0.010 0.000 0.802 18 G HN 0.037 8.316 8.290 -0.018 0.000 0.533 19 S N 0.936 116.620 115.700 -0.027 0.000 2.478 19 S HA 0.170 4.627 4.470 -0.022 0.000 0.312 19 S C -0.987 173.556 174.600 -0.096 0.000 1.094 19 S CA -0.611 57.566 58.200 -0.038 0.000 1.081 19 S CB 1.002 64.191 63.200 -0.017 0.000 1.007 19 S HN -0.360 7.934 8.310 -0.028 0.000 0.475 20 M N 3.495 122.978 119.600 -0.196 0.000 2.598 20 M HA 0.185 4.530 4.480 -0.226 0.000 0.317 20 M C -0.454 175.623 176.300 -0.372 0.000 1.201 20 M CA 0.058 55.143 55.300 -0.358 0.000 0.971 20 M CB 2.015 34.245 32.600 -0.617 0.000 1.657 20 M HN 0.319 8.506 8.290 -0.172 0.000 0.470 21 A N 2.075 124.737 122.820 -0.263 0.000 2.021 21 A HA -0.085 4.200 4.320 -0.058 0.000 0.216 21 A C -0.922 176.633 177.584 -0.049 0.000 1.163 21 A CA 1.011 52.978 52.037 -0.116 0.000 0.676 21 A CB 0.103 19.065 19.000 -0.063 0.000 0.818 21 A HN 0.241 8.251 8.150 -0.233 0.000 0.453 22 H N -3.066 115.985 119.070 -0.033 0.000 3.006 22 H HA -0.153 4.372 4.556 -0.052 0.000 0.340 22 H C -0.795 174.483 175.328 -0.082 0.000 1.118 22 H CA -0.148 55.866 56.048 -0.057 0.000 1.110 22 H CB -2.451 27.275 29.762 -0.061 0.000 1.608 22 H HN 0.017 8.053 8.280 -0.364 0.026 0.395 23 S N -0.456 115.253 115.700 0.015 0.000 2.461 23 S HA -0.221 4.238 4.470 -0.018 0.000 0.228 23 S C 1.174 175.743 174.600 -0.052 0.000 1.005 23 S CA 1.988 60.178 58.200 -0.018 0.000 0.942 23 S CB 0.577 63.767 63.200 -0.017 0.000 0.776 23 S HN 0.193 8.503 8.310 0.001 0.000 0.514 24 D N 1.643 122.011 120.400 -0.052 0.000 2.137 24 D HA -0.056 4.607 4.640 -0.146 -0.111 0.202 24 D C 1.179 177.359 176.300 -0.201 0.000 0.970 24 D CA 1.737 55.666 54.000 -0.118 0.000 0.837 24 D CB -0.157 40.600 40.800 -0.071 0.000 0.981 24 D HN -0.078 8.257 8.370 -0.003 0.033 0.475 25 G N -1.375 107.295 108.800 -0.217 0.000 3.860 25 G HA2 0.079 3.754 3.960 -0.475 0.000 0.269 25 G HA3 0.079 3.817 3.960 -0.369 0.000 0.269 25 G C -0.983 173.363 174.900 -0.923 0.000 1.112 25 G CA -0.724 44.081 45.100 -0.491 0.000 1.674 25 G HN 0.054 8.281 8.290 -0.104 0.000 0.628 26 I N 0.667 120.785 120.570 -0.753 0.000 4.187 26 I HA 0.172 4.072 4.170 -0.451 0.000 0.326 26 I C -0.790 175.158 176.117 -0.283 0.000 1.302 26 I CA -1.198 59.807 61.300 -0.491 0.000 1.196 26 I CB 1.825 39.762 38.000 -0.105 0.000 1.095 26 I HN -0.881 7.006 8.210 -0.431 0.064 0.411 27 F N -3.141 117.047 119.950 0.396 0.000 2.925 27 F HA -0.563 4.052 4.527 0.146 0.000 0.239 27 F C -0.655 175.214 175.800 0.115 0.000 1.009 27 F CA -0.111 58.020 58.000 0.220 0.000 0.847 27 F CB -3.046 36.076 39.000 0.204 0.000 0.719 27 F HN -0.243 7.960 8.300 -0.162 0.000 0.826 28 K N -2.175 118.384 120.400 0.265 0.000 1.987 28 K HA -0.561 3.841 4.320 0.136 0.000 0.206 28 K C 0.728 177.409 176.600 0.136 0.000 1.587 28 K CA 1.436 57.820 56.287 0.162 0.000 0.589 28 K CB -0.223 32.348 32.500 0.118 0.000 0.682 28 K HN -0.239 8.164 8.250 0.272 0.010 0.876 29 K N 0.415 120.853 120.400 0.064 0.000 2.400 29 K HA -0.025 4.313 4.320 0.029 0.000 0.194 29 K C 1.364 177.921 176.600 -0.073 0.000 1.033 29 K CA 1.723 58.015 56.287 0.010 0.000 1.021 29 K CB -0.118 32.376 32.500 -0.009 0.000 0.808 29 K HN 0.328 8.609 8.250 0.052 0.000 0.505 30 E N 0.473 120.629 120.200 -0.072 0.000 2.284 30 E HA -0.515 3.693 4.350 -0.237 0.000 0.200 30 E C 1.707 177.894 176.600 -0.689 0.000 1.008 30 E CA 3.256 59.509 56.400 -0.245 0.000 0.829 30 E CB -0.381 29.257 29.700 -0.103 0.000 0.744 30 E HN -0.295 8.014 8.360 0.009 0.056 0.491 31 Q N 0.038 119.540 119.800 -0.497 0.000 1.990 31 Q HA -0.300 2.683 4.340 -2.262 0.000 0.200 31 Q C 1.751 177.285 176.000 -0.777 0.000 0.980 31 Q CA 3.270 58.547 55.803 -0.876 0.000 0.832 31 Q CB -0.343 28.456 28.738 0.102 0.000 0.897 31 Q HN -0.118 8.062 8.270 -0.071 0.048 0.427 32 A N -0.954 121.660 122.820 -0.344 0.000 2.016 32 A HA -0.100 4.074 4.320 -0.244 0.000 0.217 32 A C 2.415 179.855 177.584 -0.241 0.000 1.162 32 A CA 2.433 54.327 52.037 -0.239 0.000 0.662 32 A CB -0.603 18.332 19.000 -0.108 0.000 0.812 32 A HN -0.422 7.606 8.150 -0.205 0.000 0.450 33 M N -1.975 117.471 119.600 -0.258 0.000 2.156 33 M HA -0.137 4.259 4.480 -0.140 0.000 0.264 33 M C 1.964 178.129 176.300 -0.225 0.000 1.067 33 M CA 1.123 56.306 55.300 -0.196 0.000 1.131 33 M CB -1.357 31.150 32.600 -0.156 0.000 1.368 33 M HN 0.085 8.179 8.290 -0.281 0.027 0.416 34 c N -0.700 117.684 118.600 -0.359 0.000 2.475 34 c HA -0.135 4.331 4.570 -0.174 0.000 0.279 34 c C 1.981 175.931 174.090 -0.234 0.000 1.322 34 c CA 3.694 59.846 56.329 -0.295 0.000 1.734 34 c CB -1.407 40.873 42.510 -0.384 0.000 2.005 34 c HN -0.439 7.484 8.230 -0.511 0.000 0.495 35 L N -0.883 120.128 121.223 -0.352 0.000 2.362 35 L HA -0.263 4.021 4.340 -0.094 0.000 0.219 35 L C 1.680 178.487 176.870 -0.105 0.000 1.134 35 L CA 2.311 57.034 54.840 -0.196 0.000 0.807 35 L CB -0.339 41.570 42.059 -0.250 0.000 0.927 35 L HN -0.375 7.520 8.230 -0.558 0.000 0.447 36 E N -1.273 118.856 120.200 -0.119 0.000 2.112 36 E HA -0.295 4.021 4.350 -0.056 0.000 0.190 36 E C 1.521 178.095 176.600 -0.043 0.000 0.979 36 E CA 3.282 59.640 56.400 -0.071 0.000 0.814 36 E CB -0.133 29.522 29.700 -0.076 0.000 0.762 36 E HN -0.390 7.711 8.360 -0.168 0.158 0.460 37 K N -2.368 118.005 120.400 -0.046 0.000 2.296 37 K HA -0.126 4.184 4.320 -0.017 0.000 0.200 37 K C 2.154 178.759 176.600 0.007 0.000 1.048 37 K CA 2.343 58.618 56.287 -0.019 0.000 0.966 37 K CB -0.505 31.982 32.500 -0.021 0.000 0.754 37 K HN -0.728 7.479 8.250 -0.071 0.000 0.466 38 I N -0.322 120.257 120.570 0.015 0.000 2.617 38 I HA -0.388 3.829 4.170 0.078 0.000 0.256 38 I C 1.298 177.448 176.117 0.056 0.000 1.167 38 I CA 3.225 64.561 61.300 0.060 0.000 1.469 38 I CB -0.080 37.974 38.000 0.090 0.000 1.098 38 I HN -0.368 7.716 8.210 -0.011 0.120 0.436 39 Q N -0.366 119.451 119.800 0.027 0.000 2.167 39 Q HA -0.369 3.995 4.340 0.040 0.000 0.202 39 Q C 2.089 178.100 176.000 0.019 0.000 0.970 39 Q CA 3.212 59.030 55.803 0.025 0.000 0.855 39 Q CB -0.159 28.584 28.738 0.008 0.000 0.911 39 Q HN -0.508 7.649 8.270 0.008 0.118 0.438 40 R N -1.473 119.033 120.500 0.010 0.000 2.119 40 R HA -0.135 4.204 4.340 -0.001 0.000 0.222 40 R C 1.604 177.905 176.300 0.002 0.000 1.088 40 R CA 1.415 57.517 56.100 0.002 0.000 0.984 40 R CB -0.410 29.887 30.300 -0.005 0.000 0.884 40 R HN -0.622 7.531 8.270 0.008 0.121 0.447 41 A N -2.557 120.274 122.820 0.019 0.000 2.169 41 A HA -0.114 4.198 4.320 -0.014 0.000 0.212 41 A C 0.428 178.033 177.584 0.036 0.000 1.153 41 A CA 2.128 54.178 52.037 0.021 0.000 0.756 41 A CB -0.421 18.614 19.000 0.058 0.000 0.813 41 A HN -0.439 7.611 8.150 0.029 0.117 0.471 42 N N -2.004 116.728 118.700 0.054 0.000 2.109 42 N HA -0.231 4.701 4.740 0.131 -0.113 0.188 42 N C 1.371 176.905 175.510 0.040 0.000 1.034 42 N CA 2.730 55.827 53.050 0.078 0.000 0.846 42 N CB 0.240 38.773 38.487 0.076 0.000 1.010 42 N HN -0.398 7.821 8.380 0.045 0.188 0.425 43 E N -2.020 118.187 120.200 0.012 0.000 2.299 43 E HA -0.090 4.263 4.350 0.005 0.000 0.193 43 E C 1.043 177.619 176.600 -0.041 0.000 0.998 43 E CA 1.502 57.898 56.400 -0.005 0.000 0.851 43 E CB 0.340 30.039 29.700 -0.001 0.000 0.795 43 E HN -0.572 7.796 8.360 0.013 0.000 0.492 44 L N -3.244 117.943 121.223 -0.059 0.000 2.249 44 L HA 0.021 4.313 4.340 -0.079 0.000 0.207 44 L C -0.384 176.373 176.870 -0.187 0.000 1.090 44 L CA 0.561 55.346 54.840 -0.093 0.000 0.802 44 L CB 0.921 42.939 42.059 -0.068 0.000 0.947 44 L HN -0.729 7.445 8.230 -0.041 0.031 0.453 45 M N -4.447 115.003 119.600 -0.250 0.000 7.319 45 M HA -0.395 3.875 4.480 -0.555 -0.123 0.087 45 M C -0.053 175.865 176.300 -0.638 0.000 0.480 45 M CA 1.627 56.553 55.300 -0.624 0.000 1.311 45 M CB -1.280 30.786 32.600 -0.890 0.000 0.421 45 M HN -0.622 7.469 8.290 -0.147 0.112 0.222 46 G N -2.625 105.590 108.800 -0.975 0.000 4.541 46 G HA2 -0.038 3.750 3.960 -0.287 0.000 0.221 46 G HA3 -0.038 3.743 3.960 -0.298 0.000 0.221 46 G C -0.382 174.346 174.900 -0.285 0.000 0.774 46 G CA -0.333 44.493 45.100 -0.457 0.000 1.044 46 G HN 0.243 7.556 8.290 -1.628 0.000 0.768 47 F N -0.807 119.158 119.950 0.025 0.000 2.315 47 F HA 0.096 4.682 4.527 0.097 0.000 0.284 47 F C 0.804 176.629 175.800 0.041 0.000 1.049 47 F CA -0.290 57.741 58.000 0.052 0.000 1.323 47 F CB -0.009 39.009 39.000 0.029 0.000 1.113 47 F HN -0.410 7.057 8.300 -1.389 0.000 0.544 48 N N -2.036 116.751 118.700 0.144 0.000 1.243 48 N HA -0.397 4.379 4.740 0.060 0.000 0.121 48 N C -0.273 175.308 175.510 0.119 0.000 0.850 48 N CA 1.254 54.357 53.050 0.089 0.000 0.883 48 N CB -0.338 38.172 38.487 0.037 0.000 1.027 48 N HN 0.003 8.426 8.380 0.072 0.000 0.616 49 D N 2.818 123.263 120.400 0.075 0.000 2.638 49 D HA 0.141 4.822 4.640 0.069 0.000 0.245 49 D C -0.828 175.505 176.300 0.056 0.000 1.176 49 D CA -0.256 53.781 54.000 0.061 0.000 0.996 49 D CB -0.780 40.044 40.800 0.039 0.000 1.012 49 D HN 0.103 8.506 8.370 0.055 0.000 0.515 50 S N 0.845 116.589 115.700 0.073 0.000 3.897 50 S HA 0.123 4.615 4.470 0.036 0.000 0.214 50 S C 0.293 174.929 174.600 0.060 0.000 1.102 50 S CA 0.537 58.771 58.200 0.056 0.000 1.116 50 S CB 1.486 64.719 63.200 0.056 0.000 1.288 50 S HN -0.122 8.249 8.310 0.101 0.000 0.458 51 S N 3.410 119.178 115.700 0.114 0.000 2.216 51 S HA 0.548 5.054 4.470 0.061 0.000 0.156 51 S C -2.236 172.491 174.600 0.212 0.000 1.665 51 S CA -2.169 56.110 58.200 0.131 0.000 1.262 51 S CB 0.752 64.000 63.200 0.081 0.000 1.207 51 S HN -0.361 8.044 8.310 0.158 0.000 0.427 52 P HA 0.143 4.568 4.420 0.009 0.000 0.282 52 P C -0.762 176.376 177.300 -0.271 0.000 1.286 52 P CA -0.532 62.539 63.100 -0.048 0.000 0.777 52 P CB 1.111 32.797 31.700 -0.023 0.000 1.184 53 G N -4.304 104.227 108.800 -0.449 0.000 2.398 53 G HA2 -0.091 3.647 3.960 -0.371 0.000 0.251 53 G HA3 -0.091 3.669 3.960 -0.626 -0.176 0.251 53 G C -1.496 173.060 174.900 -0.572 0.000 1.277 53 G CA -0.175 44.608 45.100 -0.529 0.000 0.927 53 G HN -0.256 7.816 8.290 -0.363 0.000 0.477 54 c N -1.018 117.214 118.600 -0.614 0.000 2.459 54 c HA 0.369 4.755 4.570 -0.307 0.000 0.374 54 c C -1.102 172.857 174.090 -0.218 0.000 1.241 54 c CA -3.460 52.613 56.329 -0.427 0.000 2.352 54 c CB -0.226 41.871 42.510 -0.687 0.000 2.490 54 c HN 0.017 7.849 8.230 -0.663 0.000 0.583 55 P HA 0.051 4.770 4.420 0.500 0.000 0.262 55 P C -1.105 176.363 177.300 0.279 0.000 1.304 55 P CA 0.006 63.270 63.100 0.275 0.000 0.859 55 P CB 0.681 32.519 31.700 0.230 0.000 1.310 56 G N -2.016 106.986 108.800 0.337 0.000 2.459 56 G HA2 -0.157 4.075 3.960 0.454 0.000 0.685 56 G HA3 -0.157 3.973 3.960 0.284 0.000 0.685 56 G C -2.453 172.670 174.900 0.371 0.000 1.303 56 G CA -0.666 44.662 45.100 0.381 0.000 0.907 56 G HN -0.727 7.691 8.290 0.345 0.079 0.632 57 M N -1.296 118.446 119.600 0.238 0.000 2.694 57 M HA 0.266 4.749 4.480 0.005 0.000 0.276 57 M C -3.336 173.023 176.300 0.098 0.000 1.167 57 M CA -0.340 54.927 55.300 -0.054 0.000 0.849 57 M CB 4.327 36.457 32.600 -0.784 0.000 1.705 57 M HN 0.110 8.592 8.290 0.319 0.000 0.504 58 W N 3.074 124.264 121.300 -0.183 0.000 2.683 58 W HA 0.372 5.080 4.660 0.080 0.000 0.329 58 W C -1.883 174.515 176.519 -0.203 0.000 1.037 58 W CA -0.994 56.293 57.345 -0.097 0.000 1.232 58 W CB 2.445 31.829 29.460 -0.126 0.000 1.390 58 W HN 0.126 8.295 8.180 -0.018 0.000 0.465 59 D N 5.440 125.297 120.400 -0.905 0.000 2.589 59 D HA 0.284 4.449 4.640 -0.791 0.000 0.268 59 D C -1.149 174.269 176.300 -1.469 0.000 1.182 59 D CA -1.161 52.282 54.000 -0.929 0.000 1.087 59 D CB 2.201 42.837 40.800 -0.273 0.000 1.186 59 D HN -0.402 7.583 8.370 -0.641 0.000 0.620 60 N N -0.960 117.083 118.700 -1.096 0.000 2.362 60 N HA -0.054 4.292 4.740 -0.658 0.000 0.204 60 N C -0.547 174.705 175.510 -0.430 0.000 1.166 60 N CA 0.841 53.448 53.050 -0.739 0.000 0.831 60 N CB 0.327 38.465 38.487 -0.582 0.000 1.008 60 N HN 0.278 7.942 8.380 -1.193 0.000 0.472 61 I N -6.622 113.601 120.570 -0.579 0.000 5.275 61 I HA 0.037 4.230 4.170 0.037 0.000 0.387 61 I C -2.405 173.578 176.117 -0.223 0.000 1.037 61 I CA 0.404 61.625 61.300 -0.132 0.000 1.615 61 I CB 2.720 40.853 38.000 0.223 0.000 2.342 61 I HN -0.356 7.255 8.210 -0.856 0.085 0.760 62 T N 0.393 114.750 114.554 -0.329 0.000 2.883 62 T HA 0.339 4.604 4.350 -0.142 0.000 0.301 62 T C -2.500 172.065 174.700 -0.224 0.000 1.158 62 T CA -1.415 60.531 62.100 -0.257 0.000 1.007 62 T CB 1.573 70.230 68.868 -0.352 0.000 1.186 62 T HN -0.705 7.306 8.240 -0.382 0.000 0.499 63 c N 3.230 121.809 118.600 -0.035 0.000 2.365 63 c HA 0.210 5.136 4.570 0.593 0.000 0.351 63 c C -0.264 173.758 174.090 -0.114 0.000 1.240 63 c CA -0.394 56.056 56.329 0.201 0.000 2.062 63 c CB 0.812 43.449 42.510 0.212 0.000 2.387 63 c HN -0.015 8.322 8.230 -0.075 -0.152 0.537 64 W N 6.935 128.291 121.300 0.094 0.000 2.600 64 W HA 0.277 5.005 4.660 0.113 0.000 0.325 64 W C -1.444 175.174 176.519 0.166 0.000 1.034 64 W CA -1.514 55.892 57.345 0.102 0.000 1.226 64 W CB 1.800 31.254 29.460 -0.010 0.000 1.379 64 W HN 0.566 9.076 8.180 0.549 0.000 0.466 65 K N 4.976 125.582 120.400 0.344 0.000 2.098 65 K HA 0.143 4.608 4.320 0.241 0.000 0.257 65 K C -2.077 174.704 176.600 0.301 0.000 0.999 65 K CA -1.863 54.582 56.287 0.264 0.000 0.924 65 K CB -0.335 32.266 32.500 0.169 0.000 1.028 65 K HN 0.239 8.660 8.250 0.285 0.000 0.466 66 P HA -0.184 4.499 4.420 0.187 -0.151 0.255 66 P C -1.362 175.922 177.300 -0.026 0.000 1.173 66 P CA 0.554 63.761 63.100 0.178 0.000 0.780 66 P CB -0.100 31.808 31.700 0.347 0.000 0.758 67 A N 5.765 128.494 122.820 -0.152 0.000 2.248 67 A HA 0.220 4.435 4.320 -0.175 0.000 0.316 67 A C -1.478 175.773 177.584 -0.555 0.000 1.101 67 A CA -2.105 49.773 52.037 -0.264 0.000 0.875 67 A CB 2.194 21.100 19.000 -0.156 0.000 1.207 67 A HN 0.074 8.157 8.150 -0.112 0.000 0.504 68 H N -2.955 115.976 119.070 -0.232 0.000 2.669 68 H HA 0.334 4.810 4.556 -0.370 -0.142 0.318 68 H C 0.509 175.684 175.328 -0.255 0.000 1.429 68 H CA -0.201 55.692 56.048 -0.258 0.000 1.460 68 H CB 2.536 32.214 29.762 -0.141 0.000 1.784 68 H HN 0.013 8.266 8.280 -0.044 0.000 0.750 69 V N -0.992 118.888 119.914 -0.056 0.000 2.521 69 V HA -0.280 3.986 4.120 -0.169 -0.248 0.286 69 V C 1.446 177.499 176.094 -0.069 0.000 1.034 69 V CA 1.810 64.048 62.300 -0.104 0.000 1.045 69 V CB 0.007 31.780 31.823 -0.084 0.000 0.974 69 V HN -0.299 7.898 8.190 0.012 0.000 0.480 70 G N 7.119 115.865 108.800 -0.089 0.000 2.212 70 G HA2 -0.416 3.510 3.960 -0.057 0.000 0.255 70 G HA3 -0.416 3.519 3.960 -0.042 0.000 0.255 70 G C -1.452 173.430 174.900 -0.031 0.000 1.062 70 G CA -0.051 45.017 45.100 -0.054 0.000 0.815 70 G HN 0.368 8.462 8.290 -0.128 0.119 0.497 71 E N -0.484 119.690 120.200 -0.044 0.000 2.158 71 E HA 0.212 4.578 4.350 0.026 0.000 0.271 71 E C -1.594 175.031 176.600 0.041 0.000 0.911 71 E CA -2.080 54.324 56.400 0.006 0.000 0.767 71 E CB 1.985 31.695 29.700 0.017 0.000 1.120 71 E HN -0.640 7.661 8.360 -0.099 0.000 0.405 72 M N 7.245 126.896 119.600 0.086 0.000 2.055 72 M HA 0.136 4.894 4.480 0.178 -0.172 0.346 72 M C -1.026 175.382 176.300 0.180 0.000 1.074 72 M CA -0.781 54.605 55.300 0.143 0.000 1.009 72 M CB 1.292 33.961 32.600 0.114 0.000 1.423 72 M HN 0.554 8.887 8.290 0.070 0.000 0.410 73 V N 6.400 126.492 119.914 0.296 0.000 2.408 73 V HA 0.021 4.235 4.120 0.156 0.000 0.267 73 V C -1.317 174.871 176.094 0.157 0.000 1.047 73 V CA -0.176 62.275 62.300 0.251 0.000 0.937 73 V CB 0.227 32.271 31.823 0.369 0.000 0.999 73 V HN 0.073 8.509 8.190 0.410 0.000 0.472 74 L N 9.548 130.800 121.223 0.049 0.000 2.272 74 L HA 0.231 4.567 4.340 -0.007 0.000 0.284 74 L C -0.818 175.997 176.870 -0.093 0.000 1.045 74 L CA -0.516 54.316 54.840 -0.013 0.000 0.842 74 L CB 0.632 42.697 42.059 0.009 0.000 1.224 74 L HN 0.402 8.663 8.230 0.052 0.000 0.430 75 V N 0.874 120.664 119.914 -0.207 0.000 2.328 75 V HA 0.316 4.344 4.120 -0.154 0.000 0.278 75 V C -1.092 174.902 176.094 -0.167 0.000 1.021 75 V CA -0.936 61.227 62.300 -0.228 0.000 0.838 75 V CB 1.106 32.684 31.823 -0.408 0.000 0.999 75 V HN -0.003 8.024 8.190 -0.272 0.000 0.447 76 S N 5.922 121.564 115.700 -0.096 0.000 2.690 76 S HA 0.149 4.682 4.470 -0.061 -0.100 0.291 76 S C -0.573 174.004 174.600 -0.040 0.000 1.138 76 S CA -1.227 56.939 58.200 -0.057 0.000 1.013 76 S CB 1.722 64.905 63.200 -0.028 0.000 1.053 76 S HN 0.176 8.437 8.310 -0.081 0.000 0.539 77 c N 1.691 120.284 118.600 -0.012 0.000 2.601 77 c HA 0.419 5.192 4.570 -0.003 -0.205 0.409 77 c C -1.288 172.817 174.090 0.026 0.000 1.293 77 c CA -3.211 53.124 56.329 0.010 0.000 2.101 77 c CB -1.297 41.236 42.510 0.038 0.000 2.639 77 c HN 0.274 8.500 8.230 -0.007 0.000 0.592 78 P HA -0.093 4.348 4.420 0.035 0.000 0.265 78 P C -1.290 176.052 177.300 0.071 0.000 1.222 78 P CA 0.566 63.693 63.100 0.044 0.000 0.767 78 P CB 0.003 31.728 31.700 0.041 0.000 0.801 79 E N 1.113 121.361 120.200 0.079 0.000 6.165 79 E HA -0.323 4.103 4.350 0.127 0.000 0.190 79 E C -0.609 176.070 176.600 0.132 0.000 1.399 79 E CA 0.413 56.884 56.400 0.118 0.000 1.382 79 E CB -0.516 29.259 29.700 0.124 0.000 0.979 79 E HN 0.150 8.549 8.360 0.066 0.000 0.311 80 L N -1.456 119.853 121.223 0.142 0.000 2.610 80 L HA -0.133 4.224 4.340 0.028 0.000 0.232 80 L C 0.372 177.239 176.870 -0.004 0.000 1.149 80 L CA 1.216 56.093 54.840 0.062 0.000 0.872 80 L CB -0.155 41.925 42.059 0.035 0.000 0.992 80 L HN 0.235 8.565 8.230 0.167 0.000 0.447 81 F N -2.816 117.159 119.950 0.043 0.000 2.602 81 F HA 0.088 4.638 4.527 0.039 0.000 0.284 81 F C 0.539 176.390 175.800 0.085 0.000 1.111 81 F CA 1.324 59.354 58.000 0.049 0.000 1.405 81 F CB 2.188 41.212 39.000 0.040 0.000 1.121 81 F HN -0.881 7.734 8.300 0.354 -0.103 0.603 82 R N -0.773 119.893 120.500 0.278 0.000 2.724 82 R HA 0.239 4.785 4.340 0.344 0.000 0.284 82 R C -1.517 174.959 176.300 0.294 0.000 1.481 82 R CA -1.214 55.063 56.100 0.295 0.000 1.652 82 R CB -0.480 29.957 30.300 0.228 0.000 1.175 82 R HN -0.731 7.853 8.270 0.266 -0.154 0.613 83 I N 2.589 123.282 120.570 0.206 0.000 2.260 83 I HA -0.178 4.090 4.170 0.164 0.000 0.297 83 I C -1.381 174.797 176.117 0.101 0.000 1.143 83 I CA 0.382 61.765 61.300 0.138 0.000 1.271 83 I CB -1.193 36.835 38.000 0.048 0.000 1.461 83 I HN 0.061 8.359 8.210 0.146 0.000 0.530 84 F N 5.564 125.551 119.950 0.062 0.000 2.376 84 F HA 0.114 4.676 4.527 0.058 0.000 0.234 84 F C -0.203 175.643 175.800 0.077 0.000 1.010 84 F CA 0.902 58.939 58.000 0.062 0.000 1.100 84 F CB 1.273 40.304 39.000 0.052 0.000 1.360 84 F HN -0.748 7.775 8.300 0.371 0.000 0.649 85 N N 0.522 119.408 118.700 0.310 0.000 2.420 85 N HA 0.114 4.965 4.740 0.185 0.000 0.262 85 N C -1.818 173.777 175.510 0.142 0.000 1.144 85 N CA -1.254 51.910 53.050 0.190 0.000 0.952 85 N CB 0.907 39.481 38.487 0.145 0.000 1.081 85 N HN -0.042 8.552 8.380 0.357 0.000 0.480 86 P HA 0.198 4.662 4.420 0.073 0.000 0.291 86 P C -1.670 175.650 177.300 0.033 0.000 1.340 86 P CA -0.606 62.540 63.100 0.077 0.000 0.799 86 P CB 0.967 32.715 31.700 0.080 0.000 0.917 87 D N 2.985 123.398 120.400 0.022 0.000 2.165 87 D HA -0.150 4.498 4.640 0.013 0.000 0.213 87 D C -1.114 175.177 176.300 -0.015 0.000 0.983 87 D CA 1.731 55.736 54.000 0.008 0.000 0.881 87 D CB 1.373 42.180 40.800 0.012 0.000 1.028 87 D HN 0.342 8.730 8.370 0.030 0.000 0.457 88 Q N -3.173 116.615 119.800 -0.020 0.000 2.721 88 Q HA -0.061 4.594 4.340 -0.028 -0.332 0.282 88 Q C -1.998 173.980 176.000 -0.037 0.000 0.932 88 Q CA -0.583 55.205 55.803 -0.026 0.000 0.816 88 Q CB 2.406 31.132 28.738 -0.020 0.000 1.506 88 Q HN -0.629 7.633 8.270 -0.013 0.000 0.399 89 D N -0.583 119.787 120.400 -0.050 0.000 4.465 89 D HA -0.385 4.160 4.640 -0.159 0.000 0.244 89 D C -1.139 175.105 176.300 -0.094 0.000 1.062 89 D CA 1.805 55.741 54.000 -0.107 0.000 1.227 89 D CB -0.854 39.882 40.800 -0.108 0.000 0.829 89 D HN 0.005 8.578 8.370 -0.014 -0.212 0.402 90 M N -0.642 118.900 119.600 -0.098 0.000 2.691 90 M HA 0.136 4.679 4.480 -0.031 -0.082 0.293 90 M C -0.929 175.357 176.300 -0.023 0.000 1.259 90 M CA -1.127 54.149 55.300 -0.041 0.000 0.827 90 M CB 4.367 36.963 32.600 -0.007 0.000 1.753 90 M HN -0.577 7.639 8.290 -0.122 0.000 0.465 91 G N -1.115 107.696 108.800 0.019 0.000 2.515 91 G HA2 -0.365 3.610 3.960 0.024 0.000 0.208 91 G HA3 -0.365 3.648 3.960 0.088 0.000 0.208 91 G C -0.672 174.195 174.900 -0.054 0.000 0.737 91 G CA 0.012 45.127 45.100 0.024 0.000 0.987 91 G HN -0.069 8.239 8.290 0.030 0.000 0.307 92 V N 5.483 125.359 119.914 -0.064 0.000 2.400 92 V HA -0.083 4.138 4.120 -0.121 -0.173 0.263 92 V C -0.539 175.498 176.094 -0.095 0.000 1.026 92 V CA 0.566 62.814 62.300 -0.087 0.000 1.077 92 V CB 0.226 32.014 31.823 -0.058 0.000 1.054 92 V HN 0.164 8.329 8.190 -0.041 0.000 0.477 93 V N 8.764 128.613 119.914 -0.107 0.000 2.444 93 V HA 0.305 4.365 4.120 -0.100 0.000 0.294 93 V C -1.622 174.566 176.094 0.157 0.000 1.022 93 V CA -1.983 60.277 62.300 -0.067 0.000 0.850 93 V CB 3.127 34.786 31.823 -0.274 0.000 0.992 93 V HN -0.445 7.654 8.190 -0.152 0.000 0.426 94 S N 9.601 125.389 115.700 0.147 0.000 2.409 94 S HA 0.248 5.163 4.470 0.299 -0.266 0.308 94 S C -0.472 174.296 174.600 0.280 0.000 1.080 94 S CA -0.757 57.585 58.200 0.238 0.000 1.081 94 S CB -0.154 63.141 63.200 0.158 0.000 1.009 94 S HN -0.456 7.804 8.310 0.066 0.089 0.502 95 R N 6.163 126.901 120.500 0.397 0.000 2.343 95 R HA 0.286 4.722 4.340 0.162 0.000 0.320 95 R C -1.202 175.270 176.300 0.286 0.000 0.956 95 R CA -1.094 55.146 56.100 0.233 0.000 0.836 95 R CB 2.762 32.988 30.300 -0.123 0.000 1.151 95 R HN -0.659 8.018 8.270 0.678 0.000 0.450 96 N N 4.336 123.128 118.700 0.153 0.000 2.424 96 N HA 0.076 5.088 4.740 0.055 -0.239 0.257 96 N C -1.194 174.259 175.510 -0.095 0.000 1.250 96 N CA 0.434 53.511 53.050 0.045 0.000 0.946 96 N CB 1.983 40.478 38.487 0.013 0.000 1.175 96 N HN 0.277 8.732 8.380 0.126 0.000 0.477 97 c N 1.840 120.293 118.600 -0.244 0.000 2.949 97 c HA 0.650 5.081 4.570 -0.518 -0.171 0.306 97 c C -0.171 173.727 174.090 -0.320 0.000 1.045 97 c CA -1.280 54.756 56.329 -0.488 0.000 1.414 97 c CB 0.385 42.364 42.510 -0.884 0.000 1.854 97 c HN 0.159 8.291 8.230 -0.163 0.000 0.487 98 T N 4.902 119.319 114.554 -0.228 0.000 2.900 98 T HA 0.055 4.320 4.350 -0.142 0.000 0.326 98 T C 0.013 174.609 174.700 -0.173 0.000 1.145 98 T CA -0.681 61.322 62.100 -0.160 0.000 0.963 98 T CB 1.134 69.939 68.868 -0.105 0.000 1.512 98 T HN -0.174 7.942 8.240 -0.207 0.000 0.552 99 E N -1.851 118.277 120.200 -0.120 0.000 2.285 99 E HA -0.122 4.151 4.350 -0.128 0.000 0.194 99 E C 0.671 177.214 176.600 -0.095 0.000 0.997 99 E CA 1.676 58.012 56.400 -0.106 0.000 0.845 99 E CB -0.228 29.429 29.700 -0.071 0.000 0.782 99 E HN 0.271 8.573 8.360 -0.096 0.000 0.491 100 D N -2.679 117.669 120.400 -0.087 0.000 2.277 100 D HA -0.112 4.498 4.640 -0.050 0.000 0.208 100 D C 0.822 177.080 176.300 -0.070 0.000 0.962 100 D CA 0.762 54.724 54.000 -0.063 0.000 0.865 100 D CB 1.405 42.177 40.800 -0.047 0.000 0.939 100 D HN -0.488 7.788 8.370 -0.090 0.040 0.510 101 G N -0.923 107.803 108.800 -0.123 0.000 2.233 101 G HA2 -0.103 3.730 3.960 -0.212 0.000 0.162 101 G HA3 -0.103 3.829 3.960 -0.047 0.000 0.162 101 G C -2.681 172.082 174.900 -0.228 0.000 1.327 101 G CA -0.673 44.339 45.100 -0.148 0.000 1.187 101 G HN -0.860 7.203 8.290 -0.153 0.135 0.479 102 W N 0.550 121.784 121.300 -0.109 0.000 2.376 102 W HA 0.353 5.040 4.660 -0.147 -0.116 0.322 102 W C 0.185 176.626 176.519 -0.130 0.000 1.160 102 W CA -0.065 57.192 57.345 -0.146 0.000 1.218 102 W CB 1.322 30.661 29.460 -0.202 0.000 1.205 102 W HN 0.086 8.372 8.180 0.176 0.000 0.559 103 S N 2.180 117.970 115.700 0.150 0.000 2.566 103 S HA 0.143 4.628 4.470 0.025 0.000 0.277 103 S C -0.242 174.381 174.600 0.037 0.000 1.150 103 S CA -0.642 57.591 58.200 0.055 0.000 1.032 103 S CB 1.380 64.592 63.200 0.021 0.000 1.157 103 S HN 0.341 8.772 8.310 0.202 0.000 0.507 104 E N 0.216 120.418 120.200 0.003 0.000 2.242 104 E HA 0.400 4.728 4.350 -0.038 0.000 0.275 104 E C -1.419 175.182 176.600 0.002 0.000 1.002 104 E CA -2.972 53.419 56.400 -0.015 0.000 0.841 104 E CB -0.448 29.249 29.700 -0.005 0.000 1.109 104 E HN 0.017 8.372 8.360 -0.008 0.000 0.394 105 P HA -0.087 4.305 4.420 -0.048 0.000 0.267 105 P C -2.315 175.089 177.300 0.174 0.000 1.205 105 P CA 0.547 63.607 63.100 -0.067 0.000 0.765 105 P CB 0.009 31.548 31.700 -0.268 0.000 0.828 106 F N 2.655 122.576 119.950 -0.049 0.000 3.240 106 F HA 0.294 4.923 4.527 0.047 -0.073 0.370 106 F C -2.613 173.193 175.800 0.010 0.000 1.271 106 F CA -2.439 55.571 58.000 0.017 0.000 1.224 106 F CB 3.197 42.224 39.000 0.044 0.000 1.624 106 F HN -0.548 7.840 8.300 0.147 0.000 0.658 107 P HA -0.077 4.021 4.420 -0.537 0.000 0.266 107 P C -1.748 175.498 177.300 -0.089 0.000 1.193 107 P CA -0.167 62.776 63.100 -0.262 0.000 0.770 107 P CB 0.623 32.206 31.700 -0.194 0.000 0.836 108 H N 0.845 119.871 119.070 -0.075 0.000 2.801 108 H HA -0.171 4.565 4.556 0.088 -0.126 0.377 108 H C 0.265 175.593 175.328 0.001 0.000 1.304 108 H CA 1.460 57.538 56.048 0.050 0.000 1.451 108 H CB 0.939 30.790 29.762 0.148 0.000 1.474 108 H HN 0.070 8.384 8.280 0.055 0.000 0.620 109 Y N 0.334 120.664 120.300 0.050 0.000 2.976 109 Y HA -0.188 4.409 4.550 0.078 0.000 0.214 109 Y C 0.497 176.557 175.900 0.266 0.000 0.927 109 Y CA 1.296 59.448 58.100 0.086 0.000 1.000 109 Y CB 0.659 39.088 38.460 -0.050 0.000 1.069 109 Y HN 0.084 8.289 8.280 -0.124 0.000 0.462 110 F N -1.054 119.085 119.950 0.315 0.000 2.983 110 F HA -0.258 4.348 4.527 0.130 0.000 0.288 110 F C -1.293 174.590 175.800 0.138 0.000 0.980 110 F CA 0.835 58.942 58.000 0.180 0.000 0.965 110 F CB -0.545 38.554 39.000 0.165 0.000 0.967 110 F HN -0.120 8.376 8.300 0.326 0.000 0.800 111 D N -3.001 117.594 120.400 0.326 0.000 3.729 111 D HA -0.322 4.445 4.640 0.212 0.000 0.242 111 D C -0.134 176.304 176.300 0.230 0.000 1.091 111 D CA 0.534 54.676 54.000 0.236 0.000 1.096 111 D CB -0.306 40.592 40.800 0.163 0.000 0.901 111 D HN 0.022 8.543 8.370 0.253 0.000 0.416 112 A N -0.010 122.987 122.820 0.296 0.000 1.822 112 A HA -0.199 4.211 4.320 0.150 0.000 0.214 112 A C -0.184 177.479 177.584 0.132 0.000 1.245 112 A CA 1.707 53.864 52.037 0.200 0.000 0.608 112 A CB 0.466 19.588 19.000 0.205 0.000 0.896 112 A HN 0.307 8.700 8.150 0.405 0.000 0.457 113 c N 0.447 119.149 118.600 0.170 0.000 2.401 113 c HA 0.050 4.662 4.570 0.070 0.000 0.365 113 c C 0.202 174.393 174.090 0.168 0.000 1.250 113 c CA -0.451 55.963 56.329 0.140 0.000 2.131 113 c CB 0.520 43.118 42.510 0.147 0.000 2.445 113 c HN -0.140 8.227 8.230 0.229 0.000 0.550 114 G N 4.363 113.192 108.800 0.047 0.000 2.448 114 G HA2 0.185 4.053 3.960 -0.152 0.000 0.309 114 G HA3 0.185 4.061 3.960 -0.139 0.000 0.309 114 G C -0.969 173.921 174.900 -0.017 0.000 1.027 114 G CA 0.006 45.062 45.100 -0.073 0.000 1.104 114 G HN 0.406 8.706 8.290 0.017 0.000 0.428 115 F N 1.315 121.243 119.950 -0.036 0.000 2.667 115 F HA 0.230 4.732 4.527 -0.041 0.000 0.288 115 F C -0.491 175.289 175.800 -0.034 0.000 1.086 115 F CA -0.360 57.628 58.000 -0.021 0.000 1.297 115 F CB 1.032 40.056 39.000 0.040 0.000 1.059 115 F HN -0.560 7.472 8.300 -0.446 0.000 0.624 116 D N -0.735 119.122 120.400 -0.905 0.000 2.340 116 D HA -0.111 4.400 4.640 -0.215 0.000 0.217 116 D C -0.430 175.670 176.300 -0.335 0.000 1.081 116 D CA -0.240 53.438 54.000 -0.537 0.000 0.842 116 D CB 0.008 40.376 40.800 -0.720 0.000 0.934 116 D HN 0.102 7.539 8.370 -1.556 0.000 0.511 117 E N -0.561 119.416 120.200 -0.371 0.000 2.371 117 E HA -0.108 4.003 4.350 -0.397 0.000 0.257 117 E C 0.805 177.219 176.600 -0.309 0.000 1.134 117 E CA 0.000 56.145 56.400 -0.426 0.000 0.919 117 E CB 1.131 30.505 29.700 -0.544 0.000 1.025 117 E HN -0.374 7.664 8.360 -0.400 0.082 0.438 118 Y N 1.836 122.062 120.300 -0.122 0.000 2.586 118 Y HA -0.086 4.403 4.550 -0.102 0.000 0.240 118 Y C 0.812 176.634 175.900 -0.130 0.000 0.998 118 Y CA 0.655 58.692 58.100 -0.106 0.000 1.019 118 Y CB -0.579 37.837 38.460 -0.074 0.000 1.047 118 Y HN -0.073 7.399 8.280 -1.345 0.000 0.468 119 E N 2.207 122.464 120.200 0.095 0.000 2.069 119 E HA 0.077 4.379 4.350 -0.079 0.000 0.254 119 E C -0.678 175.834 176.600 -0.146 0.000 1.088 119 E CA -0.689 55.705 56.400 -0.009 0.000 1.017 119 E CB -1.319 28.448 29.700 0.113 0.000 1.226 119 E HN 0.135 8.822 8.360 0.545 0.000 0.458 120 S N 0.401 115.951 115.700 -0.250 0.000 2.383 120 S HA -0.227 4.200 4.470 -0.302 -0.138 0.229 120 S C 0.312 174.826 174.600 -0.145 0.000 1.030 120 S CA 2.099 60.154 58.200 -0.242 0.000 1.002 120 S CB 0.243 63.300 63.200 -0.239 0.000 0.829 120 S HN -0.262 7.847 8.310 -0.282 0.032 0.467 121 E N 1.252 121.395 120.200 -0.096 0.000 2.324 121 E HA -0.110 4.208 4.350 -0.054 0.000 0.271 121 E C -0.273 176.315 176.600 -0.020 0.000 1.028 121 E CA 0.407 56.785 56.400 -0.037 0.000 0.890 121 E CB -0.056 29.660 29.700 0.027 0.000 1.004 121 E HN -0.359 7.914 8.360 -0.113 0.019 0.431 122 T N 0.000 114.539 114.554 -0.024 0.000 3.816 122 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 122 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 122 T CB 0.000 68.877 68.868 0.015 0.000 0.612 122 T HN 0.000 8.215 8.240 -0.042 0.000 0.658