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 2ekj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRSP PSNLALASET PDSLQVSWTP PLGRVLHYWL TYAPASGLGP DATA SEQUENCE EKSVSVPGAR SHVTLPDLQA ATKYRVLVSA IYAAGRSEAV SATGQTACPS DATA SEQUENCE GPSSG 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 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -1.222 114.476 115.700 -0.003 0.000 2.335 2 S HA 0.044 4.512 4.470 -0.003 0.000 0.217 2 S C 0.375 174.972 174.600 -0.005 0.000 1.032 2 S CA 0.671 58.869 58.200 -0.004 0.000 0.985 2 S CB 0.368 63.566 63.200 -0.003 0.000 0.896 2 S HN 0.024 8.333 8.310 -0.002 0.000 0.445 3 S N 1.778 117.475 115.700 -0.005 0.000 2.513 3 S HA 0.176 4.641 4.470 -0.008 0.000 0.276 3 S C -0.969 173.626 174.600 -0.009 0.000 1.254 3 S CA 0.269 58.465 58.200 -0.007 0.000 1.053 3 S CB 0.221 63.417 63.200 -0.006 0.000 0.958 3 S HN -0.286 8.021 8.310 -0.004 0.000 0.491 4 G N 2.877 111.670 108.800 -0.012 0.000 2.289 4 G HA2 0.062 4.012 3.960 -0.017 0.000 0.315 4 G HA3 0.062 4.015 3.960 -0.012 0.000 0.315 4 G C -1.590 173.298 174.900 -0.020 0.000 1.587 4 G CA 0.209 45.300 45.100 -0.015 0.000 0.949 4 G HN 0.123 8.405 8.290 -0.013 0.000 0.626 5 S N 2.485 118.167 115.700 -0.029 0.000 2.570 5 S HA 0.282 4.735 4.470 -0.029 0.000 0.286 5 S C 0.187 174.758 174.600 -0.049 0.000 1.099 5 S CA -0.788 57.390 58.200 -0.036 0.000 0.913 5 S CB 2.853 66.029 63.200 -0.040 0.000 1.085 5 S HN 0.013 8.304 8.310 -0.032 0.000 0.480 6 S N 1.807 117.480 115.700 -0.046 0.000 2.701 6 S HA 0.072 4.510 4.470 -0.053 0.000 0.317 6 S C 0.144 174.696 174.600 -0.079 0.000 1.149 6 S CA 0.182 58.351 58.200 -0.052 0.000 1.052 6 S CB -0.700 62.480 63.200 -0.034 0.000 1.257 6 S HN 0.461 8.748 8.310 -0.037 0.000 0.532 7 G N 3.544 112.267 108.800 -0.128 0.000 3.855 7 G HA2 0.062 3.925 3.960 -0.161 0.000 0.212 7 G HA3 0.062 3.911 3.960 -0.185 0.000 0.212 7 G C -1.148 173.511 174.900 -0.402 0.000 1.544 7 G CA 0.839 45.819 45.100 -0.201 0.000 0.913 7 G HN -0.102 8.112 8.290 -0.126 0.000 0.691 8 R N 1.739 121.992 120.500 -0.412 0.000 2.265 8 R HA 0.264 3.752 4.340 -1.421 0.000 0.328 8 R C -1.803 174.377 176.300 -0.200 0.000 0.969 8 R CA -0.567 55.145 56.100 -0.647 0.000 0.832 8 R CB 0.757 30.799 30.300 -0.431 0.000 1.139 8 R HN -0.053 8.064 8.270 -0.255 0.000 0.457 9 S N 3.823 119.495 115.700 -0.046 0.000 2.498 9 S HA 0.326 4.820 4.470 0.040 0.000 0.317 9 S C -1.837 172.877 174.600 0.191 0.000 1.090 9 S CA -3.628 54.623 58.200 0.084 0.000 1.089 9 S CB 2.045 65.287 63.200 0.069 0.000 0.997 9 S HN -0.143 8.123 8.310 -0.073 0.000 0.470 10 P HA 0.327 4.794 4.420 0.079 0.000 0.272 10 P C -2.075 175.229 177.300 0.006 0.000 1.230 10 P CA -1.512 61.623 63.100 0.059 0.000 0.788 10 P CB -0.532 31.179 31.700 0.017 0.000 0.949 11 P HA 0.106 4.499 4.420 -0.045 0.000 0.271 11 P C -0.727 176.524 177.300 -0.081 0.000 1.226 11 P CA -0.399 62.593 63.100 -0.180 0.000 0.765 11 P CB 0.333 31.608 31.700 -0.707 0.000 0.835 12 S N 3.322 119.040 115.700 0.030 0.000 2.759 12 S HA 0.204 4.685 4.470 0.019 0.000 0.310 12 S C -0.909 173.748 174.600 0.095 0.000 1.123 12 S CA -1.189 57.038 58.200 0.046 0.000 0.959 12 S CB 3.179 66.404 63.200 0.042 0.000 1.172 12 S HN -0.409 7.945 8.310 0.073 0.000 0.539 13 N N -2.344 116.400 118.700 0.072 0.000 2.747 13 N HA -0.368 4.405 4.740 0.055 0.000 0.249 13 N C -1.145 174.428 175.510 0.105 0.000 1.107 13 N CA 0.812 53.907 53.050 0.076 0.000 0.707 13 N CB -1.486 37.045 38.487 0.073 0.000 1.054 13 N HN 0.358 8.769 8.380 0.051 0.000 0.555 14 L N -1.517 119.772 121.223 0.110 0.000 2.540 14 L HA -0.066 4.609 4.340 0.237 -0.193 0.276 14 L C 0.059 176.990 176.870 0.102 0.000 1.212 14 L CA 0.825 55.750 54.840 0.143 0.000 0.893 14 L CB 0.353 42.471 42.059 0.099 0.000 1.138 14 L HN -0.233 8.028 8.230 0.080 0.017 0.491 15 A N 6.913 129.797 122.820 0.107 0.000 2.410 15 A HA 0.362 4.712 4.320 0.050 0.000 0.289 15 A C -1.838 175.779 177.584 0.055 0.000 1.200 15 A CA -0.764 51.308 52.037 0.059 0.000 0.751 15 A CB 1.868 20.885 19.000 0.027 0.000 1.161 15 A HN 0.094 8.335 8.150 0.152 0.000 0.459 16 L N 4.798 126.051 121.223 0.050 0.000 2.261 16 L HA 0.447 4.963 4.340 0.044 -0.149 0.289 16 L C -0.602 176.278 176.870 0.018 0.000 1.059 16 L CA -0.519 54.346 54.840 0.041 0.000 0.816 16 L CB 0.528 42.619 42.059 0.054 0.000 1.191 16 L HN 0.444 8.704 8.230 0.048 0.000 0.431 17 A N 6.144 128.964 122.820 0.000 0.000 2.303 17 A HA 0.339 4.656 4.320 -0.004 0.000 0.320 17 A C -1.973 175.599 177.584 -0.020 0.000 1.192 17 A CA -1.161 50.870 52.037 -0.011 0.000 0.821 17 A CB 2.776 21.762 19.000 -0.023 0.000 1.188 17 A HN 0.916 8.953 8.150 -0.002 0.112 0.492 18 S N 2.699 118.390 115.700 -0.015 0.000 2.420 18 S HA 0.160 4.607 4.470 -0.037 0.000 0.313 18 S C 0.049 174.635 174.600 -0.023 0.000 1.079 18 S CA -1.129 57.058 58.200 -0.022 0.000 1.104 18 S CB 0.618 63.813 63.200 -0.008 0.000 0.969 18 S HN 0.383 8.689 8.310 -0.007 0.000 0.471 19 E N 6.066 126.246 120.200 -0.033 0.000 2.413 19 E HA 0.233 4.569 4.350 -0.024 0.000 0.203 19 E C -0.132 176.451 176.600 -0.028 0.000 0.957 19 E CA 0.176 56.559 56.400 -0.029 0.000 0.950 19 E CB 0.934 30.615 29.700 -0.033 0.000 0.957 19 E HN 0.534 8.868 8.360 -0.042 0.000 0.497 20 T N -0.350 114.183 114.554 -0.035 0.000 2.932 20 T HA 0.380 4.716 4.350 -0.023 0.000 0.318 20 T C -1.802 172.877 174.700 -0.036 0.000 1.265 20 T CA -3.138 58.943 62.100 -0.032 0.000 1.036 20 T CB 1.359 70.206 68.868 -0.036 0.000 1.209 20 T HN -0.732 7.482 8.240 -0.043 0.000 0.484 21 P HA 0.161 4.577 4.420 -0.007 0.000 0.239 21 P C -1.850 175.434 177.300 -0.028 0.000 1.184 21 P CA 0.867 63.959 63.100 -0.014 0.000 0.760 21 P CB 0.312 32.012 31.700 -0.000 0.000 0.884 22 D N -5.891 114.481 120.400 -0.047 0.000 2.479 22 D HA 0.397 5.243 4.640 -0.053 -0.238 0.216 22 D C -0.289 175.949 176.300 -0.104 0.000 1.110 22 D CA 0.131 54.095 54.000 -0.060 0.000 0.841 22 D CB 2.473 43.248 40.800 -0.041 0.000 1.040 22 D HN -0.008 8.220 8.370 -0.046 0.114 0.505 23 S N -0.426 115.206 115.700 -0.114 0.000 2.579 23 S HA 0.457 5.009 4.470 -0.204 -0.205 0.272 23 S C -2.145 172.364 174.600 -0.151 0.000 1.141 23 S CA -0.567 57.543 58.200 -0.150 0.000 0.843 23 S CB 4.013 67.147 63.200 -0.110 0.000 1.122 23 S HN -0.269 7.863 8.310 -0.089 0.125 0.468 24 L N 1.790 122.901 121.223 -0.187 0.000 2.441 24 L HA 0.332 4.611 4.340 -0.102 0.000 0.270 24 L C -2.142 174.661 176.870 -0.111 0.000 0.973 24 L CA -0.137 54.615 54.840 -0.146 0.000 0.842 24 L CB 3.888 45.834 42.059 -0.188 0.000 1.239 24 L HN -0.097 7.998 8.230 -0.226 0.000 0.406 25 Q N 6.216 125.975 119.800 -0.068 0.000 2.327 25 Q HA 0.131 4.442 4.340 -0.049 0.000 0.254 25 Q C -1.835 174.151 176.000 -0.023 0.000 0.952 25 Q CA 0.267 56.042 55.803 -0.047 0.000 0.884 25 Q CB 1.742 30.454 28.738 -0.044 0.000 1.224 25 Q HN 0.687 8.920 8.270 -0.061 0.000 0.422 26 V N 5.012 124.923 119.914 -0.006 0.000 2.752 26 V HA 0.734 5.110 4.120 0.051 -0.225 0.302 26 V C -2.757 173.325 176.094 -0.022 0.000 1.133 26 V CA -1.360 60.972 62.300 0.054 0.000 0.919 26 V CB 3.443 35.356 31.823 0.150 0.000 1.026 26 V HN -0.285 7.894 8.190 -0.018 0.000 0.429 27 S N 7.228 122.910 115.700 -0.030 0.000 2.811 27 S HA 0.905 5.013 4.470 -0.782 -0.106 0.311 27 S C -2.004 172.599 174.600 0.006 0.000 1.152 27 S CA -2.125 55.894 58.200 -0.301 0.000 0.864 27 S CB 1.999 65.047 63.200 -0.252 0.000 1.226 27 S HN -0.086 8.255 8.310 0.051 0.000 0.541 28 W N -4.027 117.254 121.300 -0.031 0.000 2.986 28 W HA 0.316 5.113 4.660 -0.039 -0.160 0.345 28 W C -2.193 174.300 176.519 -0.045 0.000 1.191 28 W CA -0.722 56.589 57.345 -0.056 0.000 1.170 28 W CB 1.047 30.442 29.460 -0.109 0.000 1.438 28 W HN -0.004 7.810 8.180 -0.610 0.000 0.567 29 T N 3.221 117.932 114.554 0.260 0.000 2.747 29 T HA 0.412 4.824 4.350 0.102 0.000 0.301 29 T C -1.698 173.144 174.700 0.237 0.000 0.952 29 T CA -1.258 60.943 62.100 0.169 0.000 0.983 29 T CB -0.049 68.885 68.868 0.110 0.000 0.930 29 T HN 0.437 8.843 8.240 0.277 0.000 0.494 30 P HA 0.206 4.824 4.420 0.330 0.000 0.271 30 P C -1.548 175.882 177.300 0.215 0.000 1.216 30 P CA -1.702 61.570 63.100 0.286 0.000 0.776 30 P CB -0.692 31.196 31.700 0.313 0.000 0.881 31 P HA 0.102 4.610 4.420 0.147 0.000 0.282 31 P C -0.200 177.203 177.300 0.171 0.000 1.286 31 P CA -0.571 62.644 63.100 0.191 0.000 0.777 31 P CB 0.675 32.521 31.700 0.242 0.000 1.184 32 L N -4.572 116.731 121.223 0.132 0.000 2.307 32 L HA 0.235 4.636 4.340 0.103 0.000 0.211 32 L C 0.534 177.475 176.870 0.118 0.000 1.099 32 L CA 0.482 55.385 54.840 0.105 0.000 0.816 32 L CB -0.174 41.927 42.059 0.070 0.000 0.952 32 L HN -0.178 8.122 8.230 0.116 0.000 0.455 33 G N -1.049 107.839 108.800 0.146 0.000 2.594 33 G HA2 -0.150 3.874 3.960 0.106 0.000 0.243 33 G HA3 -0.150 3.906 3.960 0.160 0.000 0.243 33 G C -0.823 174.219 174.900 0.237 0.000 1.229 33 G CA -0.870 44.330 45.100 0.167 0.000 0.843 33 G HN -0.455 7.923 8.290 0.147 0.000 0.578 34 R N 1.416 122.033 120.500 0.195 0.000 2.370 34 R HA -0.068 4.336 4.340 0.106 0.000 0.309 34 R C -0.975 175.411 176.300 0.143 0.000 1.059 34 R CA 0.070 56.255 56.100 0.142 0.000 0.981 34 R CB -0.021 30.336 30.300 0.095 0.000 0.972 34 R HN 0.128 8.493 8.270 0.158 0.000 0.437 35 V N 6.171 126.071 119.914 -0.023 0.000 2.384 35 V HA 0.189 4.142 4.120 -0.459 -0.109 0.287 35 V C 0.591 176.512 176.094 -0.290 0.000 1.020 35 V CA -0.777 61.340 62.300 -0.304 0.000 0.850 35 V CB 1.256 32.837 31.823 -0.403 0.000 0.987 35 V HN 0.313 8.502 8.190 -0.001 0.000 0.436 36 L N 6.462 127.523 121.223 -0.269 0.000 1.961 36 L HA -0.241 4.070 4.340 -0.048 0.000 0.210 36 L C -0.294 176.526 176.870 -0.084 0.000 1.072 36 L CA 3.149 57.930 54.840 -0.097 0.000 0.749 36 L CB 0.034 42.126 42.059 0.054 0.000 0.889 36 L HN 0.355 8.387 8.230 -0.330 0.000 0.432 37 H N -9.899 108.999 119.070 -0.287 0.000 2.966 37 H HA 0.322 4.761 4.556 -0.340 -0.086 0.330 37 H C -1.904 173.269 175.328 -0.257 0.000 1.292 37 H CA -1.832 54.062 56.048 -0.257 0.000 1.127 37 H CB 2.144 31.878 29.762 -0.046 0.000 1.863 37 H HN -0.907 7.002 8.280 -0.618 0.000 0.543 38 Y N -1.776 118.628 120.300 0.173 0.000 2.464 38 Y HA 0.344 5.027 4.550 -0.036 -0.154 0.326 38 Y C -0.948 175.078 175.900 0.209 0.000 0.969 38 Y CA -1.908 56.253 58.100 0.102 0.000 1.270 38 Y CB 0.558 39.128 38.460 0.183 0.000 1.103 38 Y HN 0.136 8.550 8.280 0.223 0.000 0.491 39 W N 6.328 127.699 121.300 0.118 0.000 2.659 39 W HA -0.063 4.693 4.660 0.160 0.000 0.342 39 W C -1.917 174.627 176.519 0.042 0.000 1.287 39 W CA 0.223 57.629 57.345 0.102 0.000 1.460 39 W CB 0.386 29.883 29.460 0.062 0.000 1.503 39 W HN 0.175 8.573 8.180 0.364 0.000 0.483 40 L N 9.261 130.318 121.223 -0.276 0.000 2.312 40 L HA 0.273 4.636 4.340 -0.195 -0.140 0.281 40 L C -0.926 175.694 176.870 -0.416 0.000 1.070 40 L CA -0.652 54.039 54.840 -0.249 0.000 0.805 40 L CB 2.350 44.380 42.059 -0.050 0.000 1.174 40 L HN -0.322 7.756 8.230 -0.254 0.000 0.434 41 T N 4.522 118.932 114.554 -0.240 0.000 3.141 41 T HA 0.402 4.667 4.350 -0.342 -0.121 0.377 41 T C -0.802 173.853 174.700 -0.075 0.000 1.258 41 T CA -1.864 60.097 62.100 -0.232 0.000 1.263 41 T CB -0.077 68.680 68.868 -0.186 0.000 1.066 41 T HN 0.484 8.525 8.240 -0.149 0.109 0.546 42 Y N 4.063 124.322 120.300 -0.069 0.000 2.354 42 Y HA 0.518 5.296 4.550 0.032 -0.209 0.322 42 Y C -2.314 173.630 175.900 0.074 0.000 1.253 42 Y CA -1.745 56.369 58.100 0.023 0.000 1.272 42 Y CB 1.766 40.246 38.460 0.033 0.000 1.255 42 Y HN -0.186 8.056 8.280 -0.063 0.000 0.500 43 A N -2.327 120.637 122.820 0.239 0.000 2.544 43 A HA 0.212 4.611 4.320 0.132 0.000 0.291 43 A C -2.899 174.724 177.584 0.066 0.000 1.055 43 A CA -1.444 50.662 52.037 0.115 0.000 0.651 43 A CB 2.346 21.321 19.000 -0.041 0.000 1.296 43 A HN -0.599 7.771 8.150 0.366 0.000 0.431 44 P HA 0.222 4.274 4.420 -0.614 0.000 0.267 44 P C -0.013 177.190 177.300 -0.162 0.000 1.328 44 P CA -0.228 62.694 63.100 -0.296 0.000 0.990 44 P CB -0.577 30.988 31.700 -0.225 0.000 1.168 45 A N 6.898 129.633 122.820 -0.141 0.000 1.954 45 A HA -0.435 3.862 4.320 -0.039 0.000 0.222 45 A C 1.482 179.027 177.584 -0.067 0.000 1.199 45 A CA 3.375 55.370 52.037 -0.069 0.000 0.657 45 A CB -0.903 18.068 19.000 -0.049 0.000 0.823 45 A HN 0.006 8.044 8.150 -0.186 0.000 0.463 46 S N -2.446 113.201 115.700 -0.089 0.000 2.381 46 S HA -0.322 4.117 4.470 -0.051 0.000 0.230 46 S C 1.599 176.169 174.600 -0.050 0.000 1.052 46 S CA 1.458 59.618 58.200 -0.066 0.000 1.068 46 S CB -0.360 62.794 63.200 -0.076 0.000 0.918 46 S HN 0.048 8.273 8.310 -0.127 0.008 0.448 47 G N 2.402 111.168 108.800 -0.056 0.000 2.600 47 G HA2 -0.206 3.730 3.960 -0.040 0.000 0.251 47 G HA3 -0.206 3.735 3.960 -0.032 0.000 0.251 47 G C -0.911 173.968 174.900 -0.034 0.000 1.142 47 G CA 0.217 45.293 45.100 -0.040 0.000 0.994 47 G HN 0.228 8.380 8.290 -0.076 0.093 0.511 48 L N -1.732 119.468 121.223 -0.039 0.000 2.663 48 L HA 0.211 4.537 4.340 -0.023 0.000 0.218 48 L C 0.792 177.648 176.870 -0.024 0.000 1.043 48 L CA 0.295 55.117 54.840 -0.029 0.000 0.876 48 L CB 1.067 43.107 42.059 -0.031 0.000 1.263 48 L HN 0.084 8.283 8.230 -0.051 0.000 0.486 49 G N -0.995 107.788 108.800 -0.028 0.000 2.557 49 G HA2 0.412 4.365 3.960 -0.012 0.000 0.302 49 G HA3 0.412 4.365 3.960 -0.012 0.000 0.302 49 G C -2.331 172.556 174.900 -0.022 0.000 1.311 49 G CA -1.470 43.620 45.100 -0.018 0.000 1.030 49 G HN -0.219 8.047 8.290 -0.040 0.000 0.509 50 P HA 0.079 4.484 4.420 -0.024 0.000 0.274 50 P C -1.387 175.881 177.300 -0.053 0.000 1.260 50 P CA -0.767 62.316 63.100 -0.029 0.000 0.793 50 P CB 1.033 32.720 31.700 -0.022 0.000 1.048 51 E N -0.429 119.731 120.200 -0.066 0.000 2.191 51 E HA -0.029 4.243 4.350 -0.130 0.000 0.278 51 E C -0.030 176.462 176.600 -0.179 0.000 0.972 51 E CA -0.562 55.770 56.400 -0.113 0.000 0.804 51 E CB 1.095 30.750 29.700 -0.074 0.000 1.110 51 E HN 0.136 8.468 8.360 -0.047 0.000 0.394 52 K N 4.409 124.594 120.400 -0.359 0.000 2.393 52 K HA 0.425 4.575 4.320 -0.284 0.000 0.241 52 K C -1.454 174.856 176.600 -0.483 0.000 1.055 52 K CA -2.279 53.717 56.287 -0.486 0.000 0.951 52 K CB 2.606 34.559 32.500 -0.912 0.000 1.285 52 K HN 0.028 8.026 8.250 -0.420 0.000 0.500 53 S N -2.285 113.163 115.700 -0.420 0.000 2.560 53 S HA 0.255 4.603 4.470 -0.460 -0.155 0.283 53 S C -1.716 172.687 174.600 -0.329 0.000 1.141 53 S CA -0.516 57.412 58.200 -0.454 0.000 0.902 53 S CB 2.670 65.522 63.200 -0.580 0.000 1.104 53 S HN -0.014 8.092 8.310 -0.339 0.000 0.454 54 V N -1.709 118.018 119.914 -0.311 0.000 2.638 54 V HA 0.371 4.426 4.120 -0.109 0.000 0.306 54 V C -1.161 174.837 176.094 -0.160 0.000 1.052 54 V CA -2.183 60.035 62.300 -0.137 0.000 0.885 54 V CB 3.357 35.205 31.823 0.042 0.000 0.999 54 V HN 0.553 8.410 8.190 -0.373 0.109 0.424 55 S N 4.394 120.073 115.700 -0.034 0.000 2.592 55 S HA 0.007 4.584 4.470 0.179 0.000 0.271 55 S C -0.753 173.927 174.600 0.133 0.000 1.326 55 S CA -0.046 58.226 58.200 0.120 0.000 1.024 55 S CB 0.610 63.923 63.200 0.188 0.000 0.921 55 S HN 0.170 8.475 8.310 -0.009 0.000 0.527 56 V N 3.422 123.462 119.914 0.209 0.000 2.851 56 V HA 0.301 4.497 4.120 0.126 0.000 0.307 56 V C -2.288 173.915 176.094 0.183 0.000 1.129 56 V CA -3.531 58.891 62.300 0.203 0.000 0.932 56 V CB 3.730 35.743 31.823 0.317 0.000 1.024 56 V HN -0.252 8.107 8.190 0.280 0.000 0.426 57 P HA 0.172 4.607 4.420 0.025 0.000 0.269 57 P C 0.814 178.116 177.300 0.004 0.000 1.263 57 P CA -0.032 63.090 63.100 0.036 0.000 0.813 57 P CB -0.034 31.674 31.700 0.012 0.000 0.868 58 G N 3.908 112.595 108.800 -0.187 0.000 2.626 58 G HA2 -0.500 2.715 3.960 -1.242 0.000 0.224 58 G HA3 -0.500 3.107 3.960 -0.588 0.000 0.224 58 G C -0.056 174.807 174.900 -0.062 0.000 1.095 58 G CA 1.998 46.796 45.100 -0.503 0.000 0.738 58 G HN 0.356 8.550 8.290 -0.160 0.000 0.600 59 A N 0.165 122.976 122.820 -0.016 0.000 1.927 59 A HA -0.265 4.075 4.320 0.033 0.000 0.220 59 A C 0.084 177.715 177.584 0.079 0.000 1.185 59 A CA 1.552 53.608 52.037 0.032 0.000 0.639 59 A CB -0.153 18.854 19.000 0.012 0.000 0.820 59 A HN 0.075 8.157 8.150 -0.040 0.043 0.451 60 R N -2.575 117.967 120.500 0.069 0.000 2.598 60 R HA 0.095 4.470 4.340 0.058 0.000 0.279 60 R C -1.437 174.913 176.300 0.084 0.000 0.984 60 R CA -1.051 55.052 56.100 0.005 0.000 0.999 60 R CB 1.607 31.740 30.300 -0.279 0.000 1.114 60 R HN -0.036 8.163 8.270 0.055 0.103 0.493 61 S N -1.030 114.645 115.700 -0.042 0.000 2.506 61 S HA 0.233 4.514 4.470 -0.314 0.000 0.245 61 S C -1.540 172.368 174.600 -1.153 0.000 1.088 61 S CA -0.999 56.912 58.200 -0.481 0.000 1.099 61 S CB -0.216 62.798 63.200 -0.311 0.000 0.805 61 S HN 0.294 8.669 8.310 0.107 0.000 0.461 62 H N -4.607 113.915 119.070 -0.913 0.000 3.014 62 H HA 0.778 4.635 4.556 -1.369 -0.123 0.337 62 H C -2.582 172.509 175.328 -0.395 0.000 1.320 62 H CA -1.622 53.920 56.048 -0.844 0.000 1.128 62 H CB 3.122 32.594 29.762 -0.483 0.000 1.862 62 H HN -0.780 7.003 8.280 -0.693 0.081 0.536 63 V N -2.074 117.718 119.914 -0.203 0.000 3.108 63 V HA 0.275 4.318 4.120 -0.128 0.000 0.287 63 V C -2.582 173.494 176.094 -0.031 0.000 1.436 63 V CA -0.912 61.338 62.300 -0.083 0.000 1.001 63 V CB 3.760 35.599 31.823 0.028 0.000 1.141 63 V HN 0.720 8.815 8.190 -0.159 0.000 0.443 64 T N 7.411 121.937 114.554 -0.047 0.000 2.794 64 T HA 0.255 4.707 4.350 -0.079 -0.149 0.280 64 T C -0.808 173.815 174.700 -0.128 0.000 0.987 64 T CA -0.336 61.718 62.100 -0.076 0.000 0.993 64 T CB 0.828 69.658 68.868 -0.063 0.000 0.939 64 T HN 0.021 8.232 8.240 -0.048 0.000 0.449 65 L N 6.071 127.162 121.223 -0.221 0.000 2.287 65 L HA 0.520 4.680 4.340 -0.300 0.000 0.280 65 L C -1.451 175.212 176.870 -0.344 0.000 1.055 65 L CA -2.815 51.800 54.840 -0.376 0.000 0.863 65 L CB -0.498 41.128 42.059 -0.722 0.000 1.245 65 L HN 0.037 8.139 8.230 -0.213 0.000 0.432 66 P HA 0.050 4.498 4.420 -0.150 -0.118 0.275 66 P C -0.173 177.035 177.300 -0.154 0.000 1.270 66 P CA -0.506 62.501 63.100 -0.155 0.000 0.791 66 P CB 0.689 32.336 31.700 -0.090 0.000 1.089 67 D N -3.362 116.981 120.400 -0.094 0.000 2.705 67 D HA -0.353 4.267 4.640 -0.034 0.000 0.240 67 D C -0.882 175.373 176.300 -0.076 0.000 1.137 67 D CA 1.460 55.428 54.000 -0.053 0.000 0.677 67 D CB -1.342 39.453 40.800 -0.009 0.000 1.049 67 D HN 0.215 8.537 8.370 -0.079 0.000 0.427 68 L N -4.318 116.827 121.223 -0.130 0.000 2.332 68 L HA 0.172 4.405 4.340 -0.178 0.000 0.269 68 L C 0.145 176.999 176.870 -0.026 0.000 1.016 68 L CA -1.084 53.647 54.840 -0.182 0.000 0.809 68 L CB 2.483 44.309 42.059 -0.388 0.000 1.280 68 L HN -0.162 7.870 8.230 -0.122 0.125 0.447 69 Q N -1.013 118.847 119.800 0.100 0.000 2.162 69 Q HA 0.243 4.632 4.340 0.080 0.000 0.197 69 Q C -0.805 175.261 176.000 0.111 0.000 1.013 69 Q CA -1.440 54.443 55.803 0.134 0.000 1.040 69 Q CB 1.533 30.390 28.738 0.198 0.000 1.114 69 Q HN -0.294 8.090 8.270 0.190 0.000 0.547 70 A N -2.031 120.842 122.820 0.088 0.000 2.311 70 A HA 0.180 4.636 4.320 0.061 -0.100 0.334 70 A C -0.535 177.091 177.584 0.070 0.000 1.139 70 A CA -1.190 50.886 52.037 0.065 0.000 0.830 70 A CB 1.558 20.580 19.000 0.038 0.000 1.234 70 A HN 0.040 8.238 8.150 0.080 0.000 0.483 71 A N -0.553 122.301 122.820 0.057 0.000 2.511 71 A HA -0.380 3.966 4.320 0.043 0.000 0.297 71 A C -0.640 176.974 177.584 0.051 0.000 1.476 71 A CA 1.157 53.222 52.037 0.046 0.000 0.757 71 A CB -1.426 17.591 19.000 0.029 0.000 1.072 71 A HN 0.089 8.268 8.150 0.049 0.000 0.413 72 T N -0.869 113.739 114.554 0.090 0.000 3.483 72 T HA 0.054 4.407 4.350 0.005 0.000 0.329 72 T C -1.952 172.828 174.700 0.134 0.000 1.014 72 T CA -1.196 60.940 62.100 0.060 0.000 1.056 72 T CB 2.639 71.524 68.868 0.029 0.000 1.090 72 T HN 0.092 8.407 8.240 0.122 -0.002 0.460 73 K N 4.160 124.588 120.400 0.046 0.000 2.136 73 K HA -0.050 4.571 4.320 0.239 -0.157 0.237 73 K C -1.708 174.924 176.600 0.053 0.000 1.048 73 K CA -0.516 55.847 56.287 0.127 0.000 0.880 73 K CB 1.097 33.629 32.500 0.054 0.000 1.105 73 K HN -0.084 8.163 8.250 -0.005 0.000 0.507 74 Y N -4.785 115.539 120.300 0.039 0.000 2.401 74 Y HA 0.191 4.911 4.550 0.073 -0.126 0.330 74 Y C -0.459 175.481 175.900 0.067 0.000 1.071 74 Y CA -0.452 57.690 58.100 0.069 0.000 1.049 74 Y CB 3.577 42.094 38.460 0.095 0.000 1.239 74 Y HN -0.706 7.819 8.280 0.265 -0.087 0.437 75 R N 4.339 124.929 120.500 0.151 0.000 2.459 75 R HA -0.026 4.482 4.340 0.085 -0.117 0.301 75 R C -0.658 175.720 176.300 0.129 0.000 1.286 75 R CA -0.297 55.864 56.100 0.102 0.000 1.046 75 R CB -0.358 29.969 30.300 0.044 0.000 1.071 75 R HN 0.687 9.081 8.270 0.089 -0.071 0.512 76 V N 7.851 127.842 119.914 0.129 0.000 2.405 76 V HA -0.141 4.076 4.120 0.162 0.000 0.264 76 V C -1.813 174.300 176.094 0.031 0.000 1.048 76 V CA 0.596 62.963 62.300 0.112 0.000 0.966 76 V CB 0.145 32.035 31.823 0.111 0.000 1.015 76 V HN 0.526 8.692 8.190 0.121 0.096 0.477 77 L N 9.156 130.380 121.223 0.001 0.000 2.295 77 L HA 0.479 4.956 4.340 -0.050 -0.167 0.281 77 L C -0.650 176.155 176.870 -0.109 0.000 1.018 77 L CA -0.899 53.914 54.840 -0.045 0.000 0.841 77 L CB 1.446 43.493 42.059 -0.019 0.000 1.218 77 L HN -0.009 8.117 8.230 0.022 0.117 0.424 78 V N 4.716 124.509 119.914 -0.202 0.000 2.713 78 V HA 0.458 4.566 4.120 -0.270 -0.150 0.307 78 V C -0.876 175.083 176.094 -0.225 0.000 1.052 78 V CA -1.419 60.677 62.300 -0.340 0.000 0.967 78 V CB 2.061 33.391 31.823 -0.822 0.000 1.019 78 V HN 0.131 8.203 8.190 -0.196 0.000 0.459 79 S N 1.321 116.936 115.700 -0.142 0.000 2.603 79 S HA 0.430 4.971 4.470 -0.068 -0.111 0.274 79 S C -1.781 172.829 174.600 0.016 0.000 1.168 79 S CA -1.012 57.170 58.200 -0.029 0.000 0.963 79 S CB 2.739 65.990 63.200 0.085 0.000 1.078 79 S HN -0.358 7.872 8.310 -0.132 0.000 0.477 80 A N 4.392 127.212 122.820 0.000 0.000 2.354 80 A HA 0.246 4.654 4.320 0.147 0.000 0.281 80 A C -1.768 175.616 177.584 -0.334 0.000 1.174 80 A CA -0.758 51.242 52.037 -0.060 0.000 0.828 80 A CB 0.849 19.838 19.000 -0.019 0.000 1.099 80 A HN 0.082 8.233 8.150 0.003 0.000 0.516 81 I N 4.954 125.206 120.570 -0.530 0.000 2.331 81 I HA 0.335 4.326 4.170 -0.298 0.000 0.292 81 I C -1.758 173.974 176.117 -0.642 0.000 0.998 81 I CA -1.530 59.439 61.300 -0.551 0.000 1.267 81 I CB -0.077 37.391 38.000 -0.885 0.000 1.386 81 I HN -0.043 7.865 8.210 -0.503 0.000 0.476 82 Y N 5.410 125.648 120.300 -0.103 0.000 2.650 82 Y HA 0.283 4.798 4.550 -0.057 0.000 0.331 82 Y C 0.600 176.478 175.900 -0.037 0.000 1.082 82 Y CA -1.460 56.607 58.100 -0.056 0.000 1.171 82 Y CB 2.943 41.386 38.460 -0.028 0.000 1.326 82 Y HN -0.102 8.081 8.280 0.037 0.119 0.513 83 A N 1.133 124.049 122.820 0.160 0.000 1.908 83 A HA -0.357 4.000 4.320 0.062 0.000 0.218 83 A C 0.895 178.520 177.584 0.068 0.000 1.181 83 A CA 2.632 54.720 52.037 0.085 0.000 0.627 83 A CB -0.395 18.646 19.000 0.068 0.000 0.818 83 A HN 0.663 8.939 8.150 0.210 0.000 0.445 84 A N -2.263 120.603 122.820 0.076 0.000 1.874 84 A HA -0.009 4.328 4.320 0.028 0.000 0.214 84 A C 0.097 177.709 177.584 0.047 0.000 1.189 84 A CA 0.887 52.950 52.037 0.042 0.000 0.615 84 A CB 0.446 19.456 19.000 0.017 0.000 0.830 84 A HN 0.027 8.239 8.150 0.102 0.000 0.443 85 G N -4.263 104.590 108.800 0.087 0.000 2.495 85 G HA2 0.013 3.997 3.960 0.040 0.000 0.294 85 G HA3 0.013 4.003 3.960 0.050 0.000 0.294 85 G C -2.539 172.449 174.900 0.147 0.000 1.397 85 G CA -0.495 44.650 45.100 0.074 0.000 0.790 85 G HN -0.428 7.946 8.290 0.140 0.000 0.486 86 R N -2.340 118.209 120.500 0.082 0.000 2.474 86 R HA 0.793 5.387 4.340 0.145 -0.167 0.295 86 R C -0.570 175.806 176.300 0.127 0.000 0.980 86 R CA -1.370 54.785 56.100 0.091 0.000 0.934 86 R CB 2.349 32.638 30.300 -0.018 0.000 1.101 86 R HN 0.111 8.402 8.270 0.036 0.000 0.469 87 S N 3.589 119.406 115.700 0.194 0.000 2.634 87 S HA 0.070 4.603 4.470 0.106 0.000 0.261 87 S C 0.437 175.080 174.600 0.072 0.000 1.271 87 S CA -0.541 57.744 58.200 0.142 0.000 0.985 87 S CB 1.277 64.599 63.200 0.204 0.000 0.968 87 S HN 0.360 8.821 8.310 0.252 0.000 0.568 88 E N -1.570 118.658 120.200 0.047 0.000 2.570 88 E HA -0.203 4.164 4.350 0.028 0.000 0.263 88 E C -1.356 175.253 176.600 0.016 0.000 1.390 88 E CA 0.673 57.089 56.400 0.027 0.000 1.115 88 E CB 0.419 30.129 29.700 0.016 0.000 0.970 88 E HN 0.175 8.562 8.360 0.046 0.000 0.545 89 A N -1.918 120.907 122.820 0.008 0.000 2.342 89 A HA 0.803 5.316 4.320 -0.027 -0.210 0.323 89 A C -0.142 177.426 177.584 -0.028 0.000 1.125 89 A CA -1.595 50.436 52.037 -0.010 0.000 0.785 89 A CB 2.270 21.279 19.000 0.015 0.000 1.221 89 A HN 0.033 8.190 8.150 0.011 0.000 0.463 90 V N -0.542 119.334 119.914 -0.064 0.000 2.347 90 V HA 0.432 4.532 4.120 -0.032 0.000 0.280 90 V C -0.949 175.115 176.094 -0.049 0.000 1.021 90 V CA -1.371 60.894 62.300 -0.057 0.000 0.847 90 V CB 1.243 33.018 31.823 -0.081 0.000 0.990 90 V HN 0.172 8.302 8.190 -0.100 0.000 0.444 91 S N 7.622 123.311 115.700 -0.019 0.000 2.610 91 S HA 0.201 4.870 4.470 -0.004 -0.202 0.273 91 S C -0.686 173.921 174.600 0.010 0.000 1.274 91 S CA -0.647 57.552 58.200 -0.002 0.000 1.023 91 S CB 1.207 64.410 63.200 0.006 0.000 0.962 91 S HN 0.337 8.639 8.310 -0.013 0.000 0.523 92 A N 2.453 125.291 122.820 0.029 0.000 2.500 92 A HA 0.281 4.621 4.320 0.034 0.000 0.288 92 A C -2.060 175.560 177.584 0.061 0.000 1.045 92 A CA 0.147 52.209 52.037 0.042 0.000 0.830 92 A CB 2.582 21.611 19.000 0.048 0.000 1.337 92 A HN -0.477 7.695 8.150 0.037 0.000 0.400 93 T N 0.970 115.556 114.554 0.053 0.000 2.806 93 T HA 0.321 4.948 4.350 0.088 -0.224 0.290 93 T C 0.321 175.061 174.700 0.068 0.000 0.966 93 T CA -1.770 60.368 62.100 0.064 0.000 1.060 93 T CB 0.785 69.676 68.868 0.039 0.000 0.927 93 T HN -0.067 8.197 8.240 0.040 0.000 0.485 94 G N 3.871 112.728 108.800 0.096 0.000 2.805 94 G HA2 0.178 4.174 3.960 0.060 0.000 0.283 94 G HA3 0.178 4.183 3.960 0.076 0.000 0.283 94 G C -1.647 173.315 174.900 0.103 0.000 1.508 94 G CA -0.527 44.622 45.100 0.082 0.000 1.042 94 G HN -0.307 8.137 8.290 0.133 -0.074 0.543 95 Q N 5.168 125.013 119.800 0.075 0.000 2.286 95 Q HA -0.160 4.337 4.340 0.099 -0.098 0.290 95 Q C -0.870 175.177 176.000 0.079 0.000 1.049 95 Q CA 0.281 56.131 55.803 0.078 0.000 0.923 95 Q CB 0.631 29.397 28.738 0.046 0.000 1.183 95 Q HN 0.261 8.565 8.270 0.056 0.000 0.383 96 T N -0.049 114.569 114.554 0.107 0.000 2.698 96 T HA -0.050 4.324 4.350 0.040 0.000 0.295 96 T C -0.292 174.431 174.700 0.039 0.000 1.007 96 T CA 0.017 62.159 62.100 0.069 0.000 0.980 96 T CB 0.794 69.720 68.868 0.096 0.000 1.036 96 T HN -0.161 8.047 8.240 0.146 0.119 0.526 97 A N -0.652 122.178 122.820 0.018 0.000 2.286 97 A HA 0.223 4.550 4.320 0.011 0.000 0.286 97 A C -0.128 177.465 177.584 0.015 0.000 1.097 97 A CA -0.709 51.334 52.037 0.010 0.000 0.821 97 A CB 1.236 20.234 19.000 -0.003 0.000 1.076 97 A HN -0.159 7.995 8.150 0.006 0.000 0.490 98 C N 0.188 119.495 119.300 0.011 0.000 2.466 98 C HA 0.256 4.726 4.460 0.017 0.000 0.379 98 C C -1.783 173.212 174.990 0.008 0.000 1.251 98 C CA -3.174 55.852 59.018 0.012 0.000 2.263 98 C CB 0.245 27.991 27.740 0.010 0.000 2.511 98 C HN 0.107 8.342 8.230 0.008 0.000 0.573 99 P HA 0.138 4.561 4.420 0.004 0.000 0.271 99 P C -1.268 176.034 177.300 0.004 0.000 1.220 99 P CA 0.292 63.396 63.100 0.006 0.000 0.768 99 P CB 0.309 32.015 31.700 0.009 0.000 0.848 100 S N 1.837 117.538 115.700 0.001 0.000 2.626 100 S HA 0.238 4.709 4.470 0.001 0.000 0.275 100 S C -0.948 173.651 174.600 -0.001 0.000 1.175 100 S CA -0.001 58.200 58.200 0.000 0.000 0.982 100 S CB 0.948 64.148 63.200 -0.000 0.000 1.093 100 S HN 0.117 8.427 8.310 0.000 0.000 0.472 101 G N 4.082 112.882 108.800 -0.001 0.000 2.601 101 G HA2 0.129 4.087 3.960 -0.002 0.000 0.291 101 G HA3 0.129 4.088 3.960 -0.002 0.000 0.291 101 G C -3.023 171.876 174.900 -0.001 0.000 1.456 101 G CA 0.046 45.145 45.100 -0.001 0.000 0.804 101 G HN -0.044 8.246 8.290 0.000 0.000 0.499 102 P HA 0.158 4.577 4.420 -0.001 0.000 0.271 102 P C -1.240 176.060 177.300 -0.001 0.000 1.226 102 P CA -0.230 62.869 63.100 -0.001 0.000 0.765 102 P CB 0.801 32.500 31.700 -0.002 0.000 0.835 103 S N 2.124 117.824 115.700 -0.000 0.000 2.541 103 S HA 0.159 4.629 4.470 0.000 0.000 0.271 103 S C -0.361 174.239 174.600 0.000 0.000 1.133 103 S CA -0.528 57.672 58.200 0.000 0.000 0.876 103 S CB 0.967 64.167 63.200 0.001 0.000 1.105 103 S HN 0.165 8.475 8.310 -0.000 0.000 0.470 104 S N 3.416 119.117 115.700 0.000 0.000 2.596 104 S HA 0.267 4.737 4.470 0.000 0.000 0.248 104 S C -0.594 174.007 174.600 0.001 0.000 1.162 104 S CA -0.138 58.062 58.200 0.000 0.000 1.185 104 S CB 0.186 63.387 63.200 0.000 0.000 0.833 104 S HN 0.277 8.587 8.310 0.000 0.000 0.472 105 G N 0.000 108.801 108.800 0.001 0.000 5.446 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 105 G CA 0.000 45.101 45.100 0.001 0.000 0.502 105 G HN 0.000 8.199 8.290 0.001 0.092 0.925