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 2dbd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHPH IQLLKSNREL LVTHIRNTQC LVDNLLKNDY FSAEDAEIVC DATA SEQUENCE ACPTQPDKVR KILDLVQSKG EEVSEFFLYL LQQLADAYVD LRPWLLEIGF DATA SEQUENCE SSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.720 116.422 115.700 0.002 0.000 2.667 2 S HA 0.869 5.340 4.470 0.001 0.000 0.292 2 S C -0.892 173.709 174.600 0.002 0.000 1.126 2 S CA -0.939 57.262 58.200 0.002 0.000 0.881 2 S CB 2.743 65.943 63.200 0.001 0.000 1.132 2 S HN 0.186 8.497 8.310 0.002 0.000 0.492 3 S N -0.345 115.356 115.700 0.002 0.000 2.547 3 S HA 0.367 4.839 4.470 0.003 0.000 0.270 3 S C -1.310 173.291 174.600 0.001 0.000 1.150 3 S CA -0.820 57.381 58.200 0.003 0.000 0.850 3 S CB 1.739 64.942 63.200 0.005 0.000 1.118 3 S HN 0.711 9.022 8.310 0.001 0.000 0.461 4 G N 1.235 110.035 108.800 0.000 0.000 2.795 4 G HA2 0.492 4.449 3.960 -0.005 0.000 0.267 4 G HA3 0.492 4.448 3.960 -0.007 0.000 0.267 4 G C -1.591 173.306 174.900 -0.005 0.000 1.362 4 G CA -0.197 44.901 45.100 -0.004 0.000 1.048 4 G HN 0.481 8.772 8.290 0.002 0.000 0.547 5 S N -1.747 113.945 115.700 -0.013 0.000 2.768 5 S HA 0.499 4.967 4.470 -0.004 0.000 0.300 5 S C -0.859 173.723 174.600 -0.030 0.000 1.122 5 S CA -0.466 57.726 58.200 -0.014 0.000 0.995 5 S CB 1.111 64.300 63.200 -0.017 0.000 1.195 5 S HN 0.173 8.473 8.310 -0.017 0.000 0.547 6 S N -1.144 114.535 115.700 -0.034 0.000 2.739 6 S HA 0.497 4.894 4.470 -0.122 0.000 0.306 6 S C -1.201 173.307 174.600 -0.153 0.000 1.115 6 S CA -0.549 57.600 58.200 -0.085 0.000 0.985 6 S CB 2.201 65.415 63.200 0.024 0.000 1.133 6 S HN 0.558 8.858 8.310 -0.016 0.000 0.541 7 G N -0.832 107.743 108.800 -0.376 0.000 2.825 7 G HA2 0.218 4.097 3.960 -0.136 0.000 0.191 7 G HA3 0.218 4.005 3.960 -0.289 0.000 0.191 7 G C -1.894 172.871 174.900 -0.226 0.000 1.708 7 G CA 0.540 45.468 45.100 -0.285 0.000 0.813 7 G HN -0.016 7.836 8.290 -0.730 0.000 0.799 8 H N -1.858 117.226 119.070 0.025 0.000 3.006 8 H HA -0.243 4.354 4.556 0.069 0.000 0.340 8 H C -1.782 173.558 175.328 0.021 0.000 1.118 8 H CA -1.277 54.800 56.048 0.049 0.000 1.110 8 H CB -2.004 27.799 29.762 0.069 0.000 1.608 8 H HN 0.256 8.309 8.280 -0.379 0.000 0.395 9 P HA -0.197 4.179 4.420 -0.075 0.000 0.221 9 P C 0.315 177.530 177.300 -0.142 0.000 1.145 9 P CA 2.154 65.177 63.100 -0.128 0.000 0.795 9 P CB 0.133 31.659 31.700 -0.290 0.000 0.775 10 H N -4.649 114.497 119.070 0.128 0.000 2.418 10 H HA -0.151 4.516 4.556 0.186 0.000 0.300 10 H C 1.828 177.264 175.328 0.179 0.000 1.041 10 H CA 3.505 59.655 56.048 0.170 0.000 1.364 10 H CB 0.398 30.269 29.762 0.183 0.000 1.439 10 H HN 0.119 8.424 8.280 0.117 0.045 0.540 11 I N -0.627 120.111 120.570 0.279 0.000 2.353 11 I HA -0.274 3.995 4.170 0.165 0.000 0.248 11 I C 1.807 178.023 176.117 0.165 0.000 1.119 11 I CA 3.098 64.505 61.300 0.180 0.000 1.417 11 I CB -0.321 37.724 38.000 0.075 0.000 1.078 11 I HN -0.385 8.011 8.210 0.310 0.000 0.421 12 Q N -0.248 119.656 119.800 0.174 0.000 2.170 12 Q HA -0.284 4.132 4.340 0.126 0.000 0.203 12 Q C 2.680 178.764 176.000 0.141 0.000 0.976 12 Q CA 3.703 59.587 55.803 0.135 0.000 0.858 12 Q CB -0.150 28.650 28.738 0.104 0.000 0.907 12 Q HN 0.462 8.739 8.270 0.197 0.110 0.433 13 L N -2.225 119.102 121.223 0.173 0.000 2.131 13 L HA -0.266 4.209 4.340 0.225 0.000 0.210 13 L C 2.390 179.431 176.870 0.285 0.000 1.092 13 L CA 2.785 57.769 54.840 0.239 0.000 0.759 13 L CB -0.384 41.827 42.059 0.253 0.000 0.903 13 L HN -0.441 7.874 8.230 0.168 0.016 0.435 14 L N -2.557 118.806 121.223 0.234 0.000 2.095 14 L HA -0.392 4.084 4.340 0.226 0.000 0.204 14 L C 1.368 178.303 176.870 0.108 0.000 1.080 14 L CA 2.835 57.790 54.840 0.192 0.000 0.759 14 L CB -0.308 41.857 42.059 0.176 0.000 0.914 14 L HN -0.807 7.427 8.230 0.220 0.128 0.439 15 K N -1.827 118.630 120.400 0.095 0.000 2.031 15 K HA -0.308 4.035 4.320 0.039 0.000 0.205 15 K C 3.465 180.095 176.600 0.049 0.000 1.049 15 K CA 3.198 59.520 56.287 0.058 0.000 0.939 15 K CB -0.340 32.195 32.500 0.059 0.000 0.717 15 K HN -0.486 7.833 8.250 0.115 0.000 0.438 16 S N 0.434 116.178 115.700 0.074 0.000 2.359 16 S HA -0.246 4.252 4.470 0.046 0.000 0.224 16 S C 1.043 175.663 174.600 0.035 0.000 1.035 16 S CA 3.387 61.627 58.200 0.065 0.000 1.018 16 S CB 0.197 63.457 63.200 0.099 0.000 0.876 16 S HN 0.324 8.585 8.310 0.100 0.109 0.448 17 N N -1.247 117.479 118.700 0.043 0.000 2.376 17 N HA 0.189 4.849 4.740 -0.132 0.000 0.249 17 N C -0.473 174.937 175.510 -0.166 0.000 1.140 17 N CA -0.301 52.686 53.050 -0.104 0.000 0.870 17 N CB 0.016 38.398 38.487 -0.174 0.000 1.124 17 N HN -0.622 7.826 8.380 0.114 0.000 0.505 18 R N 1.118 121.573 120.500 -0.075 0.000 2.115 18 R HA -0.279 4.055 4.340 -0.055 -0.027 0.230 18 R C 1.420 177.655 176.300 -0.107 0.000 1.111 18 R CA 3.735 59.796 56.100 -0.066 0.000 0.976 18 R CB 0.115 30.401 30.300 -0.022 0.000 0.870 18 R HN -0.652 7.409 8.270 -0.034 0.189 0.445 19 E N -2.469 117.656 120.200 -0.124 0.000 2.170 19 E HA -0.207 4.084 4.350 -0.099 0.000 0.191 19 E C 1.245 177.714 176.600 -0.220 0.000 0.981 19 E CA 2.786 59.108 56.400 -0.130 0.000 0.830 19 E CB -0.348 29.295 29.700 -0.096 0.000 0.775 19 E HN 0.020 8.291 8.360 -0.111 0.022 0.470 20 L N -0.487 120.529 121.223 -0.346 0.000 2.131 20 L HA -0.152 3.852 4.340 -0.560 0.000 0.206 20 L C 1.655 178.070 176.870 -0.758 0.000 1.087 20 L CA 2.471 56.931 54.840 -0.633 0.000 0.767 20 L CB 0.109 41.707 42.059 -0.769 0.000 0.917 20 L HN -0.484 7.466 8.230 -0.308 0.096 0.441 21 L N -2.239 118.662 121.223 -0.537 0.000 2.131 21 L HA -0.409 3.657 4.340 -0.457 0.000 0.210 21 L C 2.202 178.963 176.870 -0.181 0.000 1.092 21 L CA 3.240 57.856 54.840 -0.373 0.000 0.759 21 L CB -0.359 41.560 42.059 -0.233 0.000 0.903 21 L HN 0.199 8.156 8.230 -0.456 0.000 0.435 22 V N -3.360 116.464 119.914 -0.150 0.000 2.809 22 V HA -0.396 3.708 4.120 -0.026 0.000 0.256 22 V C 1.274 177.343 176.094 -0.042 0.000 1.080 22 V CA 3.578 65.839 62.300 -0.065 0.000 1.102 22 V CB -0.309 31.483 31.823 -0.052 0.000 0.705 22 V HN -0.636 7.420 8.190 -0.188 0.021 0.475 23 T N -1.223 113.282 114.554 -0.082 0.000 3.044 23 T HA -0.092 4.273 4.350 0.026 0.000 0.255 23 T C 0.585 175.388 174.700 0.172 0.000 1.073 23 T CA 2.777 64.888 62.100 0.019 0.000 1.125 23 T CB 0.351 69.219 68.868 0.000 0.000 0.908 23 T HN -0.845 7.129 8.240 -0.193 0.151 0.480 24 H N 0.171 119.196 119.070 -0.076 0.000 2.344 24 H HA 0.067 4.885 4.556 -0.021 -0.275 0.307 24 H C 0.909 176.247 175.328 0.016 0.000 1.057 24 H CA 0.214 56.231 56.048 -0.051 0.000 1.373 24 H CB 0.928 30.611 29.762 -0.131 0.000 1.421 24 H HN -0.296 7.934 8.280 -0.084 0.000 0.532 25 I N -0.985 119.658 120.570 0.121 0.000 2.692 25 I HA -0.321 3.974 4.170 0.208 0.000 0.284 25 I C -0.656 175.547 176.117 0.142 0.000 1.159 25 I CA 1.141 62.518 61.300 0.128 0.000 1.423 25 I CB 0.255 38.280 38.000 0.043 0.000 1.380 25 I HN -0.345 7.787 8.210 0.049 0.108 0.580 26 R N 4.990 125.603 120.500 0.189 0.000 2.622 26 R HA 0.087 4.472 4.340 0.077 0.000 0.180 26 R C -0.661 175.687 176.300 0.080 0.000 0.813 26 R CA 0.147 56.308 56.100 0.101 0.000 1.049 26 R CB 2.795 33.131 30.300 0.060 0.000 1.438 26 R HN 0.311 8.770 8.270 0.316 0.000 0.636 27 N N 1.150 119.913 118.700 0.105 0.000 2.401 27 N HA 0.020 4.780 4.740 0.034 0.000 0.255 27 N C -0.468 175.092 175.510 0.084 0.000 1.110 27 N CA 0.722 53.813 53.050 0.069 0.000 0.949 27 N CB 0.459 38.970 38.487 0.041 0.000 1.110 27 N HN -0.201 8.283 8.380 0.174 0.000 0.490 28 T N -0.417 114.172 114.554 0.058 0.000 3.018 28 T HA -0.063 4.332 4.350 0.075 0.000 0.246 28 T C 1.291 176.012 174.700 0.035 0.000 1.026 28 T CA 1.425 63.561 62.100 0.059 0.000 1.081 28 T CB 1.157 70.063 68.868 0.063 0.000 0.970 28 T HN 0.175 8.442 8.240 0.045 0.000 0.475 29 Q N 2.451 122.268 119.800 0.028 0.000 2.135 29 Q HA -0.322 4.030 4.340 0.019 0.000 0.204 29 Q C 1.752 177.760 176.000 0.012 0.000 0.981 29 Q CA 4.171 59.985 55.803 0.019 0.000 0.856 29 Q CB -0.558 28.190 28.738 0.018 0.000 0.902 29 Q HN 0.361 8.649 8.270 0.029 0.000 0.425 30 C N -2.418 116.892 119.300 0.015 0.000 2.429 30 C HA -0.256 4.213 4.460 0.015 0.000 0.277 30 C C 2.402 177.393 174.990 0.002 0.000 1.262 30 C CA 3.336 62.362 59.018 0.014 0.000 1.733 30 C CB -0.690 27.063 27.740 0.022 0.000 2.010 30 C HN 0.072 8.303 8.230 0.021 0.012 0.483 31 L N -1.150 120.067 121.223 -0.011 0.000 2.131 31 L HA -0.343 3.954 4.340 -0.071 0.000 0.210 31 L C 1.613 178.442 176.870 -0.069 0.000 1.092 31 L CA 2.917 57.733 54.840 -0.040 0.000 0.759 31 L CB -0.053 42.006 42.059 -0.001 0.000 0.903 31 L HN -0.258 7.894 8.230 0.006 0.082 0.435 32 V N -0.560 119.301 119.914 -0.089 0.000 2.446 32 V HA -0.493 3.410 4.120 -0.361 0.000 0.244 32 V C 1.499 177.581 176.094 -0.020 0.000 1.039 32 V CA 4.922 67.136 62.300 -0.144 0.000 1.045 32 V CB -0.104 31.674 31.823 -0.074 0.000 0.681 32 V HN -0.630 7.410 8.190 -0.044 0.124 0.459 33 D N -0.575 119.833 120.400 0.013 0.000 2.144 33 D HA -0.287 4.380 4.640 0.045 0.000 0.199 33 D C 2.476 178.817 176.300 0.068 0.000 0.984 33 D CA 3.527 57.551 54.000 0.040 0.000 0.834 33 D CB -0.126 40.693 40.800 0.032 0.000 0.955 33 D HN 0.257 8.630 8.370 0.004 0.000 0.465 34 N N -1.205 117.545 118.700 0.082 0.000 2.250 34 N HA -0.116 4.707 4.740 0.139 0.000 0.181 34 N C 2.460 178.124 175.510 0.256 0.000 1.017 34 N CA 2.678 55.821 53.050 0.154 0.000 0.866 34 N CB 0.346 38.917 38.487 0.140 0.000 0.985 34 N HN -0.332 8.067 8.380 0.053 0.013 0.429 35 L N -0.013 121.345 121.223 0.226 0.000 2.156 35 L HA -0.234 4.406 4.340 0.500 0.000 0.208 35 L C 1.490 178.516 176.870 0.261 0.000 1.095 35 L CA 2.831 57.863 54.840 0.320 0.000 0.770 35 L CB -0.055 42.092 42.059 0.147 0.000 0.914 35 L HN -0.633 7.582 8.230 0.116 0.085 0.439 36 L N -1.091 120.233 121.223 0.168 0.000 2.056 36 L HA -0.284 4.307 4.340 0.175 -0.146 0.207 36 L C 3.246 180.164 176.870 0.079 0.000 1.078 36 L CA 2.957 57.878 54.840 0.136 0.000 0.749 36 L CB -0.386 41.735 42.059 0.104 0.000 0.901 36 L HN 0.523 8.706 8.230 0.124 0.121 0.433 37 K N -0.478 119.966 120.400 0.074 0.000 2.155 37 K HA -0.218 4.116 4.320 0.023 0.000 0.203 37 K C 1.267 177.865 176.600 -0.003 0.000 1.052 37 K CA 2.446 58.757 56.287 0.039 0.000 0.948 37 K CB -0.164 32.370 32.500 0.055 0.000 0.728 37 K HN -0.541 7.768 8.250 0.097 0.000 0.448 38 N N -3.119 115.581 118.700 0.000 0.000 2.461 38 N HA -0.035 4.611 4.740 -0.157 0.000 0.188 38 N C -1.424 173.843 175.510 -0.404 0.000 1.134 38 N CA 0.763 53.709 53.050 -0.172 0.000 0.878 38 N CB 0.493 38.872 38.487 -0.181 0.000 0.972 38 N HN -0.735 7.588 8.380 0.087 0.110 0.456 39 D N -4.269 116.005 120.400 -0.211 0.000 2.737 39 D HA -0.297 4.287 4.640 -0.093 0.000 0.243 39 D C -1.272 174.830 176.300 -0.330 0.000 1.109 39 D CA 1.419 55.282 54.000 -0.229 0.000 0.702 39 D CB -1.348 39.294 40.800 -0.264 0.000 1.068 39 D HN -0.573 7.552 8.370 -0.074 0.201 0.432 40 Y N -4.714 115.610 120.300 0.040 0.000 2.664 40 Y HA 0.029 4.589 4.550 0.016 0.000 0.278 40 Y C -0.871 175.150 175.900 0.202 0.000 1.130 40 Y CA 0.932 59.096 58.100 0.106 0.000 1.260 40 Y CB 2.365 40.923 38.460 0.163 0.000 1.369 40 Y HN 0.166 8.540 8.280 0.157 0.000 0.499 41 F N -1.402 118.643 119.950 0.160 0.000 2.411 41 F HA 0.226 4.803 4.527 0.083 0.000 0.352 41 F C -0.750 175.082 175.800 0.053 0.000 1.123 41 F CA -1.191 56.867 58.000 0.097 0.000 1.044 41 F CB 1.508 40.573 39.000 0.108 0.000 1.135 41 F HN -0.794 7.830 8.300 0.540 0.000 0.461 42 S N 4.520 120.265 115.700 0.074 0.000 2.655 42 S HA 0.236 4.741 4.470 0.058 0.000 0.265 42 S C 0.981 175.625 174.600 0.074 0.000 1.240 42 S CA -0.837 57.392 58.200 0.048 0.000 0.986 42 S CB 1.589 64.782 63.200 -0.011 0.000 0.985 42 S HN -0.094 8.418 8.310 -0.057 -0.237 0.562 43 A N 1.727 124.577 122.820 0.050 0.000 1.972 43 A HA -0.242 4.121 4.320 0.070 0.000 0.219 43 A C 1.799 179.410 177.584 0.044 0.000 1.169 43 A CA 3.102 55.170 52.037 0.051 0.000 0.635 43 A CB -0.908 18.112 19.000 0.033 0.000 0.810 43 A HN 0.585 8.756 8.150 0.034 0.000 0.446 44 E N -3.849 116.364 120.200 0.021 0.000 2.152 44 E HA -0.266 4.093 4.350 0.014 0.000 0.192 44 E C 1.362 177.968 176.600 0.011 0.000 0.983 44 E CA 2.344 58.750 56.400 0.009 0.000 0.818 44 E CB -0.681 29.012 29.700 -0.011 0.000 0.758 44 E HN 0.414 8.761 8.360 0.012 0.020 0.467 45 D N 0.963 121.366 120.400 0.006 0.000 2.091 45 D HA -0.175 4.441 4.640 -0.040 0.000 0.199 45 D C 1.847 178.232 176.300 0.142 0.000 0.980 45 D CA 2.958 56.958 54.000 -0.001 0.000 0.831 45 D CB -0.167 40.525 40.800 -0.180 0.000 0.987 45 D HN -0.915 7.331 8.370 0.003 0.126 0.460 46 A N -0.689 122.258 122.820 0.211 0.000 1.978 46 A HA -0.282 4.200 4.320 0.270 0.000 0.220 46 A C 1.683 179.337 177.584 0.118 0.000 1.170 46 A CA 2.995 55.156 52.037 0.206 0.000 0.636 46 A CB -0.794 18.310 19.000 0.174 0.000 0.810 46 A HN -0.063 8.203 8.150 0.193 0.000 0.448 47 E N -1.784 118.466 120.200 0.084 0.000 2.153 47 E HA -0.288 4.094 4.350 0.053 0.000 0.194 47 E C 2.447 179.078 176.600 0.051 0.000 0.988 47 E CA 2.668 59.101 56.400 0.055 0.000 0.811 47 E CB -0.033 29.690 29.700 0.038 0.000 0.746 47 E HN -0.562 7.821 8.360 0.081 0.026 0.466 48 I N -1.074 119.530 120.570 0.056 0.000 2.333 48 I HA -0.402 3.788 4.170 0.033 0.000 0.246 48 I C 1.797 177.949 176.117 0.059 0.000 1.106 48 I CA 3.116 64.444 61.300 0.046 0.000 1.411 48 I CB 0.190 38.211 38.000 0.035 0.000 1.082 48 I HN -0.529 7.583 8.210 0.065 0.137 0.420 49 V N 0.487 120.454 119.914 0.089 0.000 2.237 49 V HA -0.492 3.676 4.120 0.080 0.000 0.245 49 V C 2.556 178.687 176.094 0.062 0.000 1.046 49 V CA 4.230 66.583 62.300 0.088 0.000 1.007 49 V CB -0.077 31.818 31.823 0.119 0.000 0.638 49 V HN -0.698 7.560 8.190 0.114 0.000 0.445 50 C N -1.711 117.625 119.300 0.060 0.000 2.411 50 C HA -0.367 4.117 4.460 0.041 0.000 0.279 50 C C 1.551 176.562 174.990 0.035 0.000 1.288 50 C CA 3.368 62.413 59.018 0.044 0.000 1.764 50 C CB -1.785 25.981 27.740 0.043 0.000 1.974 50 C HN -0.204 8.069 8.230 0.071 0.000 0.498 51 A N -0.676 122.166 122.820 0.036 0.000 2.076 51 A HA -0.188 4.147 4.320 0.024 0.000 0.220 51 A C 0.007 177.605 177.584 0.024 0.000 1.160 51 A CA 1.316 53.370 52.037 0.027 0.000 0.653 51 A CB -0.706 18.309 19.000 0.025 0.000 0.801 51 A HN -0.624 7.437 8.150 0.042 0.114 0.455 52 C N -1.371 117.946 119.300 0.028 0.000 2.692 52 C HA -0.221 4.252 4.460 0.021 0.000 0.409 52 C C 0.105 175.107 174.990 0.020 0.000 1.284 52 C CA 0.605 59.638 59.018 0.024 0.000 1.909 52 C CB 0.502 28.260 27.740 0.029 0.000 2.713 52 C HN -0.583 7.499 8.230 0.034 0.169 0.649 53 P HA -0.016 4.411 4.420 0.013 0.000 0.219 53 P C -1.158 176.151 177.300 0.013 0.000 1.154 53 P CA 1.390 64.498 63.100 0.013 0.000 0.826 53 P CB 0.197 31.903 31.700 0.011 0.000 0.795 54 T N -6.542 108.021 114.554 0.015 0.000 2.716 54 T HA 0.213 4.571 4.350 0.014 0.000 0.286 54 T C 0.063 174.774 174.700 0.019 0.000 1.052 54 T CA -2.772 59.337 62.100 0.015 0.000 1.024 54 T CB 3.235 72.110 68.868 0.012 0.000 1.349 54 T HN -0.735 7.514 8.240 0.016 0.000 0.525 55 Q N 0.491 120.302 119.800 0.020 0.000 2.020 55 Q HA -0.004 4.354 4.340 0.029 0.000 0.198 55 Q C -0.226 175.790 176.000 0.027 0.000 0.974 55 Q CA 5.458 61.276 55.803 0.026 0.000 0.829 55 Q CB -1.890 26.863 28.738 0.025 0.000 0.894 55 Q HN 0.503 8.783 8.270 0.017 0.000 0.433 56 P HA -0.192 4.238 4.420 0.017 0.000 0.218 56 P C 0.908 178.218 177.300 0.016 0.000 1.146 56 P CA 2.596 65.706 63.100 0.016 0.000 0.820 56 P CB -0.450 31.256 31.700 0.009 0.000 0.778 57 D N -3.511 116.900 120.400 0.019 0.000 2.183 57 D HA -0.060 4.589 4.640 0.015 0.000 0.205 57 D C 1.866 178.184 176.300 0.029 0.000 0.962 57 D CA 2.826 56.838 54.000 0.019 0.000 0.849 57 D CB -0.123 40.687 40.800 0.017 0.000 0.978 57 D HN -0.137 8.202 8.370 0.019 0.042 0.488 58 K N 1.139 121.560 120.400 0.036 0.000 2.025 58 K HA -0.281 4.069 4.320 0.051 0.000 0.207 58 K C 2.249 178.886 176.600 0.062 0.000 1.049 58 K CA 3.085 59.402 56.287 0.049 0.000 0.933 58 K CB 0.025 32.554 32.500 0.050 0.000 0.714 58 K HN -0.401 7.761 8.250 0.032 0.108 0.438 59 V N -0.830 119.120 119.914 0.060 0.000 2.287 59 V HA -0.446 3.742 4.120 0.114 0.000 0.248 59 V C 1.828 177.960 176.094 0.062 0.000 1.053 59 V CA 3.715 66.062 62.300 0.078 0.000 1.027 59 V CB -1.021 30.837 31.823 0.060 0.000 0.646 59 V HN -0.018 8.202 8.190 0.050 0.000 0.447 60 R N -1.422 119.098 120.500 0.034 0.000 2.115 60 R HA -0.375 3.974 4.340 0.014 0.000 0.230 60 R C 2.288 178.599 176.300 0.018 0.000 1.111 60 R CA 3.580 59.691 56.100 0.018 0.000 0.976 60 R CB -0.269 30.035 30.300 0.007 0.000 0.870 60 R HN -0.733 7.555 8.270 0.030 0.000 0.445 61 K N 0.099 120.517 120.400 0.030 0.000 2.025 61 K HA -0.196 4.134 4.320 0.018 0.000 0.207 61 K C 2.431 179.055 176.600 0.041 0.000 1.049 61 K CA 2.451 58.758 56.287 0.032 0.000 0.933 61 K CB -0.610 31.918 32.500 0.045 0.000 0.714 61 K HN -0.439 7.722 8.250 0.036 0.110 0.438 62 I N -0.428 120.180 120.570 0.063 0.000 2.226 62 I HA -0.516 3.773 4.170 0.198 0.000 0.245 62 I C 1.759 177.815 176.117 -0.103 0.000 1.100 62 I CA 4.126 65.465 61.300 0.066 0.000 1.374 62 I CB -0.093 37.950 38.000 0.071 0.000 1.057 62 I HN -0.060 8.192 8.210 0.070 0.000 0.413 63 L N -1.185 119.984 121.223 -0.089 0.000 2.042 63 L HA -0.524 3.658 4.340 -0.263 0.000 0.210 63 L C 2.166 178.980 176.870 -0.092 0.000 1.076 63 L CA 3.526 58.296 54.840 -0.116 0.000 0.749 63 L CB -0.759 41.300 42.059 0.000 0.000 0.893 63 L HN -0.302 7.924 8.230 -0.007 0.000 0.432 64 D N -1.305 119.065 120.400 -0.051 0.000 2.178 64 D HA -0.141 4.729 4.640 -0.041 -0.254 0.202 64 D C 2.647 178.904 176.300 -0.071 0.000 0.974 64 D CA 3.087 57.060 54.000 -0.046 0.000 0.841 64 D CB 0.297 41.081 40.800 -0.027 0.000 0.953 64 D HN -0.565 7.787 8.370 -0.030 0.000 0.478 65 L N -0.754 120.422 121.223 -0.080 0.000 2.005 65 L HA -0.410 3.848 4.340 -0.135 0.000 0.207 65 L C 1.973 178.736 176.870 -0.178 0.000 1.072 65 L CA 3.362 58.120 54.840 -0.137 0.000 0.744 65 L CB 0.092 42.063 42.059 -0.147 0.000 0.895 65 L HN -0.508 7.578 8.230 -0.052 0.113 0.433 66 V N -1.713 118.102 119.914 -0.165 0.000 2.392 66 V HA -0.602 3.439 4.120 -0.131 0.000 0.249 66 V C 1.847 177.875 176.094 -0.110 0.000 1.059 66 V CA 5.065 67.269 62.300 -0.160 0.000 1.051 66 V CB -0.387 31.242 31.823 -0.322 0.000 0.658 66 V HN 0.123 8.218 8.190 -0.158 0.000 0.455 67 Q N -2.938 116.802 119.800 -0.099 0.000 2.224 67 Q HA -0.342 3.961 4.340 -0.061 0.000 0.203 67 Q C 2.179 178.124 176.000 -0.092 0.000 0.970 67 Q CA 2.690 58.449 55.803 -0.074 0.000 0.865 67 Q CB -0.257 28.450 28.738 -0.050 0.000 0.922 67 Q HN -0.311 7.882 8.270 -0.112 0.011 0.445 68 S N -1.389 114.254 115.700 -0.095 0.000 2.406 68 S HA -0.175 4.247 4.470 -0.080 0.000 0.228 68 S C 0.974 175.520 174.600 -0.091 0.000 1.020 68 S CA 2.370 60.516 58.200 -0.091 0.000 0.965 68 S CB 0.013 63.157 63.200 -0.094 0.000 0.798 68 S HN -0.475 7.626 8.310 -0.104 0.148 0.488 69 K N -1.457 118.883 120.400 -0.100 0.000 1.967 69 K HA -0.141 4.135 4.320 -0.075 0.000 0.212 69 K C 0.656 177.225 176.600 -0.052 0.000 1.044 69 K CA 1.306 57.547 56.287 -0.076 0.000 0.942 69 K CB 0.741 33.197 32.500 -0.074 0.000 0.726 69 K HN -0.597 7.488 8.250 -0.117 0.094 0.440 70 G N -3.204 105.565 108.800 -0.050 0.000 2.352 70 G HA2 -0.051 3.848 3.960 -0.102 0.000 0.283 70 G HA3 -0.051 3.896 3.960 -0.021 0.000 0.283 70 G C -1.403 173.494 174.900 -0.005 0.000 1.308 70 G CA -0.194 44.878 45.100 -0.046 0.000 0.892 70 G HN -0.686 7.573 8.290 -0.052 0.000 0.504 71 E N -0.211 120.009 120.200 0.033 0.000 2.204 71 E HA -0.465 3.948 4.350 0.105 0.000 0.194 71 E C 1.857 178.485 176.600 0.046 0.000 0.989 71 E CA 3.290 59.742 56.400 0.086 0.000 0.824 71 E CB 0.077 29.878 29.700 0.169 0.000 0.756 71 E HN 0.293 8.672 8.360 0.031 0.000 0.477 72 E N -0.736 119.498 120.200 0.056 0.000 2.058 72 E HA -0.315 4.080 4.350 0.076 0.000 0.194 72 E C 2.012 178.643 176.600 0.051 0.000 0.997 72 E CA 3.479 59.926 56.400 0.077 0.000 0.801 72 E CB -0.335 29.430 29.700 0.108 0.000 0.746 72 E HN 0.315 8.679 8.360 0.057 0.030 0.450 73 V N -1.856 118.068 119.914 0.017 0.000 2.725 73 V HA -0.231 3.654 4.120 -0.392 0.000 0.247 73 V C 1.615 177.726 176.094 0.028 0.000 1.058 73 V CA 2.919 65.162 62.300 -0.095 0.000 1.080 73 V CB -0.169 31.642 31.823 -0.019 0.000 0.713 73 V HN -0.770 7.443 8.190 0.038 0.000 0.465 74 S N 0.804 116.541 115.700 0.062 0.000 2.399 74 S HA -0.360 4.223 4.470 0.187 0.000 0.231 74 S C 1.984 176.672 174.600 0.146 0.000 1.022 74 S CA 4.372 62.657 58.200 0.140 0.000 0.983 74 S CB -0.368 62.919 63.200 0.145 0.000 0.803 74 S HN -0.093 8.240 8.310 0.039 0.000 0.480 75 E N 1.272 121.464 120.200 -0.013 0.000 2.107 75 E HA -0.239 3.966 4.350 -0.241 0.000 0.191 75 E C 2.007 178.714 176.600 0.178 0.000 0.982 75 E CA 2.776 59.114 56.400 -0.104 0.000 0.809 75 E CB -0.247 29.305 29.700 -0.248 0.000 0.756 75 E HN -0.198 8.129 8.360 -0.025 0.018 0.459 76 F N 0.518 120.452 119.950 -0.027 0.000 2.187 76 F HA -0.295 4.247 4.527 0.026 0.000 0.295 76 F C 1.178 176.984 175.800 0.010 0.000 1.091 76 F CA 2.963 60.929 58.000 -0.056 0.000 1.308 76 F CB 0.524 39.308 39.000 -0.361 0.000 1.030 76 F HN -0.884 7.421 8.300 0.156 0.089 0.487 77 F N 0.432 120.383 119.950 0.002 0.000 2.134 77 F HA -0.489 3.996 4.527 -0.070 0.000 0.299 77 F C 1.276 177.008 175.800 -0.114 0.000 1.097 77 F CA 4.230 62.204 58.000 -0.043 0.000 1.264 77 F CB 0.232 39.258 39.000 0.043 0.000 1.001 77 F HN 0.488 8.874 8.300 0.323 0.108 0.479 78 L N -3.100 118.132 121.223 0.015 0.000 2.156 78 L HA -0.418 3.790 4.340 -0.220 0.000 0.208 78 L C 1.736 178.228 176.870 -0.630 0.000 1.095 78 L CA 2.628 57.339 54.840 -0.214 0.000 0.770 78 L CB -0.198 41.902 42.059 0.069 0.000 0.914 78 L HN -0.401 7.950 8.230 0.203 0.000 0.439 79 Y N -0.314 119.664 120.300 -0.536 0.000 2.200 79 Y HA -0.387 3.728 4.550 -0.724 0.000 0.290 79 Y C 1.925 177.505 175.900 -0.534 0.000 1.137 79 Y CA 3.612 61.389 58.100 -0.538 0.000 1.163 79 Y CB 0.020 38.302 38.460 -0.296 0.000 0.988 79 Y HN -0.786 7.321 8.280 -0.086 0.121 0.518 80 L N -2.219 118.768 121.223 -0.394 0.000 2.127 80 L HA -0.397 3.768 4.340 -0.291 0.000 0.211 80 L C 2.177 178.825 176.870 -0.369 0.000 1.089 80 L CA 3.319 57.925 54.840 -0.389 0.000 0.757 80 L CB -0.483 41.293 42.059 -0.471 0.000 0.899 80 L HN -0.393 7.553 8.230 -0.474 0.000 0.434 81 L N -4.139 116.804 121.223 -0.467 0.000 2.201 81 L HA -0.388 3.674 4.340 -0.463 0.000 0.212 81 L C 1.938 178.583 176.870 -0.375 0.000 1.105 81 L CA 2.485 57.062 54.840 -0.439 0.000 0.775 81 L CB -0.538 41.290 42.059 -0.385 0.000 0.913 81 L HN -0.728 7.054 8.230 -0.527 0.132 0.440 82 Q N -0.949 118.603 119.800 -0.414 0.000 2.036 82 Q HA -0.255 3.916 4.340 -0.282 0.000 0.195 82 Q C 2.080 177.966 176.000 -0.189 0.000 0.971 82 Q CA 2.932 58.535 55.803 -0.334 0.000 0.826 82 Q CB 0.338 28.791 28.738 -0.475 0.000 0.896 82 Q HN -0.392 7.429 8.270 -0.504 0.146 0.449 83 Q N -1.560 118.155 119.800 -0.142 0.000 2.234 83 Q HA -0.217 4.109 4.340 -0.022 0.000 0.206 83 Q C 2.155 178.133 176.000 -0.036 0.000 0.980 83 Q CA 2.551 58.328 55.803 -0.043 0.000 0.869 83 Q CB -0.349 28.398 28.738 0.014 0.000 0.912 83 Q HN -0.455 7.712 8.270 -0.172 0.000 0.436 84 L N -2.790 118.395 121.223 -0.064 0.000 2.416 84 L HA 0.111 4.482 4.340 0.052 0.000 0.216 84 L C 1.571 178.502 176.870 0.101 0.000 1.098 84 L CA 0.274 55.130 54.840 0.026 0.000 0.840 84 L CB 0.015 42.093 42.059 0.031 0.000 0.981 84 L HN -0.195 7.925 8.230 -0.133 0.031 0.462 85 A N 0.887 123.681 122.820 -0.043 0.000 2.042 85 A HA -0.389 3.895 4.320 -0.059 0.000 0.222 85 A C 2.020 179.656 177.584 0.087 0.000 1.167 85 A CA 2.935 54.961 52.037 -0.018 0.000 0.649 85 A CB -1.041 17.905 19.000 -0.091 0.000 0.809 85 A HN -0.527 7.418 8.150 -0.124 0.130 0.457 86 D N -1.581 118.852 120.400 0.055 0.000 2.221 86 D HA -0.292 4.367 4.640 0.033 0.000 0.204 86 D C 0.528 176.865 176.300 0.062 0.000 0.982 86 D CA 3.498 57.525 54.000 0.045 0.000 0.857 86 D CB 0.021 40.835 40.800 0.024 0.000 0.934 86 D HN -0.204 8.145 8.370 0.027 0.037 0.475 87 A N -2.919 119.962 122.820 0.103 0.000 2.842 87 A HA 0.231 4.556 4.320 0.008 0.000 0.298 87 A C -1.342 176.242 177.584 0.001 0.000 1.293 87 A CA -0.534 51.527 52.037 0.040 0.000 0.959 87 A CB -0.359 18.642 19.000 0.001 0.000 1.119 87 A HN -0.038 8.050 8.150 0.150 0.153 0.564 88 Y N -2.391 117.891 120.300 -0.031 0.000 2.662 88 Y HA 0.117 4.649 4.550 -0.031 0.000 0.335 88 Y C -1.017 174.863 175.900 -0.033 0.000 1.066 88 Y CA -0.565 57.516 58.100 -0.032 0.000 1.116 88 Y CB 3.617 42.059 38.460 -0.031 0.000 1.308 88 Y HN -0.620 7.694 8.280 0.187 0.078 0.502 89 V N -2.230 117.765 119.914 0.136 0.000 3.137 89 V HA 0.057 4.198 4.120 0.035 0.000 0.236 89 V C 0.212 176.320 176.094 0.024 0.000 1.260 89 V CA 0.444 62.772 62.300 0.046 0.000 1.244 89 V CB 0.957 32.777 31.823 -0.006 0.000 1.016 89 V HN 0.319 8.628 8.190 0.200 0.000 0.477 90 D N -0.218 120.204 120.400 0.036 0.000 2.194 90 D HA -0.099 4.426 4.640 -0.193 0.000 0.204 90 D C -0.317 175.889 176.300 -0.156 0.000 0.964 90 D CA 1.415 55.339 54.000 -0.126 0.000 0.846 90 D CB 0.292 41.019 40.800 -0.121 0.000 0.962 90 D HN 0.203 8.646 8.370 0.122 0.000 0.490 91 L N -1.500 119.734 121.223 0.019 0.000 2.257 91 L HA 0.019 4.403 4.340 0.073 0.000 0.290 91 L C -0.817 176.080 176.870 0.045 0.000 1.044 91 L CA 0.425 55.280 54.840 0.024 0.000 0.810 91 L CB -0.181 41.801 42.059 -0.128 0.000 1.193 91 L HN -0.167 8.152 8.230 0.149 0.000 0.425 92 R N 1.111 121.655 120.500 0.074 0.000 3.812 92 R HA 0.100 4.457 4.340 0.028 0.000 0.036 92 R C -1.472 174.866 176.300 0.063 0.000 0.803 92 R CA 2.385 58.514 56.100 0.048 0.000 2.637 92 R CB -0.440 29.878 30.300 0.030 0.000 1.197 92 R HN 0.191 8.540 8.270 0.131 0.000 0.488 93 P HA -0.076 4.375 4.420 0.053 0.000 0.221 93 P C 0.540 177.934 177.300 0.157 0.000 1.150 93 P CA 2.231 65.384 63.100 0.088 0.000 0.800 93 P CB -0.175 31.570 31.700 0.075 0.000 0.787 94 W N -0.629 120.679 121.300 0.013 0.000 2.378 94 W HA -0.347 4.338 4.660 0.042 0.000 0.313 94 W C 0.849 177.376 176.519 0.013 0.000 1.197 94 W CA 3.768 61.133 57.345 0.033 0.000 1.304 94 W CB -0.841 28.662 29.460 0.071 0.000 1.148 94 W HN -0.025 8.320 8.180 0.327 0.031 0.494 95 L N -2.538 118.622 121.223 -0.105 0.000 2.127 95 L HA -0.427 3.573 4.340 -0.567 0.000 0.211 95 L C 2.305 179.061 176.870 -0.190 0.000 1.089 95 L CA 3.006 57.670 54.840 -0.293 0.000 0.757 95 L CB -0.671 41.281 42.059 -0.178 0.000 0.899 95 L HN -0.144 8.156 8.230 0.117 0.000 0.434 96 L N -3.941 117.229 121.223 -0.089 0.000 2.201 96 L HA -0.336 3.965 4.340 -0.065 0.000 0.212 96 L C 1.612 178.442 176.870 -0.066 0.000 1.105 96 L CA 2.408 57.213 54.840 -0.059 0.000 0.775 96 L CB -0.457 41.591 42.059 -0.019 0.000 0.913 96 L HN -0.670 7.432 8.230 -0.039 0.105 0.440 97 E N -2.212 117.946 120.200 -0.071 0.000 2.060 97 E HA -0.184 4.150 4.350 -0.028 0.000 0.189 97 E C 2.080 178.613 176.600 -0.111 0.000 0.974 97 E CA 2.093 58.462 56.400 -0.052 0.000 0.808 97 E CB 0.650 30.365 29.700 0.024 0.000 0.768 97 E HN -0.554 7.622 8.360 -0.067 0.144 0.453 98 I N -7.396 113.030 120.570 -0.241 0.000 2.439 98 I HA -0.120 3.948 4.170 -0.169 0.000 0.251 98 I C 1.106 177.107 176.117 -0.193 0.000 1.139 98 I CA 0.612 61.755 61.300 -0.261 0.000 1.438 98 I CB 0.529 38.229 38.000 -0.500 0.000 1.085 98 I HN -0.232 7.768 8.210 -0.351 0.000 0.427 99 G N 1.307 109.999 108.800 -0.180 0.000 2.587 99 G HA2 -0.331 3.629 3.960 -0.099 0.000 0.245 99 G HA3 -0.331 3.564 3.960 -0.108 0.000 0.245 99 G C -0.788 174.047 174.900 -0.107 0.000 0.959 99 G CA 0.440 45.468 45.100 -0.119 0.000 1.268 99 G HN -0.144 7.903 8.290 -0.215 0.114 0.448 100 F N 4.382 124.190 119.950 -0.238 0.000 2.188 100 F HA -0.150 4.256 4.527 -0.201 0.000 0.289 100 F C 0.700 176.389 175.800 -0.185 0.000 1.082 100 F CA 1.363 59.226 58.000 -0.229 0.000 1.282 100 F CB 1.031 39.851 39.000 -0.301 0.000 1.060 100 F HN 0.082 8.388 8.300 0.011 0.000 0.493 101 S N -0.649 115.062 115.700 0.019 0.000 2.652 101 S HA 0.010 4.454 4.470 -0.043 0.000 0.270 101 S C -1.431 173.140 174.600 -0.048 0.000 1.243 101 S CA 0.713 58.895 58.200 -0.029 0.000 0.999 101 S CB 0.758 63.947 63.200 -0.019 0.000 0.973 101 S HN -0.120 8.219 8.310 0.048 0.000 0.544 102 S N 0.868 116.548 115.700 -0.033 0.000 2.565 102 S HA 0.151 4.601 4.470 -0.033 0.000 0.269 102 S C -1.028 173.565 174.600 -0.011 0.000 1.153 102 S CA 0.021 58.202 58.200 -0.031 0.000 0.835 102 S CB 2.359 65.530 63.200 -0.048 0.000 1.122 102 S HN 0.019 8.321 8.310 -0.015 0.000 0.462 103 G N 1.657 110.450 108.800 -0.011 0.000 2.722 103 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.686 103 G HA3 -0.163 3.798 3.960 0.002 0.000 0.686 103 G C -2.641 172.260 174.900 0.003 0.000 1.282 103 G CA -0.913 44.186 45.100 -0.003 0.000 0.817 103 G HN 0.014 8.293 8.290 -0.017 0.000 0.605 104 P HA 0.012 4.434 4.420 0.003 0.000 0.278 104 P C -1.238 176.069 177.300 0.012 0.000 1.268 104 P CA -0.306 62.797 63.100 0.005 0.000 0.813 104 P CB 0.686 32.389 31.700 0.005 0.000 1.180 105 S N -1.573 114.134 115.700 0.012 0.000 2.902 105 S HA 0.189 4.672 4.470 0.022 0.000 0.250 105 S C -0.436 174.173 174.600 0.015 0.000 1.046 105 S CA -0.267 57.944 58.200 0.017 0.000 1.069 105 S CB -0.392 62.819 63.200 0.018 0.000 0.967 105 S HN 0.003 8.318 8.310 0.009 0.000 0.530 106 S N 0.620 116.328 115.700 0.013 0.000 2.694 106 S HA 0.565 5.042 4.470 0.011 0.000 0.278 106 S C 0.313 174.921 174.600 0.013 0.000 1.152 106 S CA -0.141 58.066 58.200 0.011 0.000 1.010 106 S CB 1.219 64.424 63.200 0.008 0.000 1.104 106 S HN -0.064 8.253 8.310 0.012 0.000 0.547 107 G N 0.000 108.807 108.800 0.011 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 107 G CA 0.000 45.107 45.100 0.011 0.000 0.502 107 G HN 0.000 8.296 8.290 0.010 0.000 0.925