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 2ed8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPGP VENLQAVSTS PTSILITWEP PAYANGPVQG YRLFCTEVST DATA SEQUENCE GKEQNIEVDG LSYKLEGLKK FTEYSLRFLA YNRYGPGVST DDITVVTLSD DATA SEQUENCE SGPSSG 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 3.576 119.273 115.700 -0.005 0.000 2.457 2 S HA 0.291 4.757 4.470 -0.006 0.000 0.216 2 S C -0.514 174.079 174.600 -0.012 0.000 1.392 2 S CA -0.429 57.767 58.200 -0.005 0.000 1.102 2 S CB -0.465 62.738 63.200 0.004 0.000 1.114 2 S HN -0.088 8.219 8.310 -0.005 0.000 0.484 3 S N 7.009 122.698 115.700 -0.020 0.000 3.489 3 S HA 0.153 4.608 4.470 -0.026 0.000 0.227 3 S C -0.622 173.948 174.600 -0.050 0.000 1.360 3 S CA -0.015 58.167 58.200 -0.029 0.000 0.934 3 S CB -0.724 62.461 63.200 -0.026 0.000 1.410 3 S HN 0.342 8.641 8.310 -0.018 0.000 0.483 4 G N 2.817 111.577 108.800 -0.066 0.000 3.743 4 G HA2 0.117 3.994 3.960 -0.139 0.000 0.289 4 G HA3 0.117 4.003 3.960 -0.124 0.000 0.289 4 G C -2.267 172.507 174.900 -0.210 0.000 2.097 4 G CA 0.520 45.541 45.100 -0.131 0.000 0.624 4 G HN -0.331 7.931 8.290 -0.046 0.000 0.402 5 S N -1.406 114.181 115.700 -0.188 0.000 2.542 5 S HA 0.357 4.575 4.470 -0.419 0.000 0.276 5 S C -1.148 173.401 174.600 -0.085 0.000 1.148 5 S CA -0.018 58.085 58.200 -0.163 0.000 0.886 5 S CB 2.345 65.564 63.200 0.030 0.000 1.109 5 S HN -0.637 7.592 8.310 -0.136 0.000 0.458 6 S N 3.084 118.769 115.700 -0.026 0.000 2.631 6 S HA 0.067 4.541 4.470 0.006 0.000 0.246 6 S C -0.287 174.372 174.600 0.098 0.000 1.068 6 S CA 0.480 58.697 58.200 0.028 0.000 0.995 6 S CB 0.516 63.722 63.200 0.010 0.000 0.944 6 S HN 0.325 8.643 8.310 0.015 0.000 0.529 7 G N 2.061 110.971 108.800 0.182 0.000 3.019 7 G HA2 -0.103 3.958 3.960 0.168 0.000 0.686 7 G HA3 -0.103 3.925 3.960 0.113 0.000 0.686 7 G C -2.708 172.279 174.900 0.145 0.000 1.056 7 G CA -0.873 44.321 45.100 0.156 0.000 0.774 7 G HN -0.201 8.256 8.290 0.279 0.000 0.583 8 P HA 0.061 4.625 4.420 0.096 -0.086 0.275 8 P C -0.758 176.600 177.300 0.096 0.000 1.270 8 P CA -0.522 62.624 63.100 0.077 0.000 0.791 8 P CB 0.841 32.541 31.700 -0.001 0.000 1.089 9 G N -3.421 105.439 108.800 0.100 0.000 2.502 9 G HA2 0.382 4.456 3.960 0.190 0.000 0.305 9 G HA3 0.382 4.479 3.960 0.229 0.000 0.305 9 G C -2.461 172.507 174.900 0.112 0.000 1.190 9 G CA -2.575 42.622 45.100 0.161 0.000 0.933 9 G HN 0.108 8.436 8.290 0.064 0.000 0.503 10 P HA 0.011 4.512 4.420 0.134 0.000 0.271 10 P C -0.433 176.936 177.300 0.115 0.000 1.233 10 P CA -0.384 62.806 63.100 0.149 0.000 0.764 10 P CB 0.516 32.324 31.700 0.180 0.000 0.825 11 V N -0.381 119.627 119.914 0.156 0.000 3.708 11 V HA -0.297 3.905 4.120 0.137 0.000 0.296 11 V C -0.396 175.773 176.094 0.126 0.000 1.174 11 V CA 0.850 63.260 62.300 0.184 0.000 1.296 11 V CB 0.285 32.323 31.823 0.360 0.000 1.086 11 V HN 0.052 8.350 8.190 0.181 0.000 0.502 12 E N -0.446 119.814 120.200 0.099 0.000 2.334 12 E HA 0.179 4.577 4.350 0.081 0.000 0.256 12 E C -1.036 175.603 176.600 0.065 0.000 0.958 12 E CA -2.031 54.408 56.400 0.066 0.000 0.821 12 E CB 2.219 31.929 29.700 0.016 0.000 1.269 12 E HN -0.300 8.129 8.360 0.115 0.000 0.413 13 N N -2.291 116.432 118.700 0.040 0.000 2.701 13 N HA -0.380 4.370 4.740 0.016 0.000 0.257 13 N C -1.341 174.183 175.510 0.023 0.000 0.969 13 N CA 1.045 54.104 53.050 0.016 0.000 0.786 13 N CB -1.616 36.860 38.487 -0.019 0.000 0.917 13 N HN 0.302 8.707 8.380 0.042 0.000 0.541 14 L N -1.783 119.471 121.223 0.051 0.000 2.265 14 L HA 0.212 4.766 4.340 0.052 -0.183 0.288 14 L C -0.560 176.318 176.870 0.014 0.000 1.058 14 L CA -0.263 54.604 54.840 0.045 0.000 0.809 14 L CB 1.131 43.234 42.059 0.074 0.000 1.179 14 L HN -0.235 8.024 8.230 0.061 0.007 0.429 15 Q N 5.141 124.935 119.800 -0.009 0.000 2.386 15 Q HA 0.213 4.552 4.340 -0.003 0.000 0.274 15 Q C -2.276 173.712 176.000 -0.019 0.000 1.011 15 Q CA -0.872 54.925 55.803 -0.010 0.000 0.867 15 Q CB 4.831 33.564 28.738 -0.008 0.000 1.409 15 Q HN 0.033 8.295 8.270 -0.013 0.000 0.395 16 A N 3.249 126.061 122.820 -0.014 0.000 2.359 16 A HA 0.883 5.469 4.320 -0.010 -0.272 0.303 16 A C -2.288 175.293 177.584 -0.004 0.000 1.066 16 A CA -1.163 50.867 52.037 -0.012 0.000 0.730 16 A CB 2.284 21.274 19.000 -0.017 0.000 1.211 16 A HN 0.306 8.452 8.150 -0.006 0.000 0.439 17 V N 2.742 122.653 119.914 -0.005 0.000 2.932 17 V HA 0.301 4.418 4.120 -0.005 0.000 0.307 17 V C -2.056 174.033 176.094 -0.008 0.000 1.147 17 V CA -1.260 61.036 62.300 -0.006 0.000 0.951 17 V CB 4.750 36.569 31.823 -0.007 0.000 1.031 17 V HN 0.148 8.334 8.190 -0.005 0.000 0.426 18 S N 4.947 120.642 115.700 -0.010 0.000 2.525 18 S HA 0.192 4.654 4.470 -0.012 0.000 0.278 18 S C 0.156 174.752 174.600 -0.007 0.000 1.234 18 S CA 0.160 58.354 58.200 -0.010 0.000 1.058 18 S CB 0.338 63.531 63.200 -0.011 0.000 0.983 18 S HN 0.519 8.822 8.310 -0.011 0.000 0.495 19 T N 2.898 117.447 114.554 -0.009 0.000 3.054 19 T HA 0.190 4.539 4.350 -0.002 0.000 0.255 19 T C 0.115 174.815 174.700 -0.000 0.000 1.035 19 T CA -0.641 61.456 62.100 -0.006 0.000 0.941 19 T CB 0.788 69.648 68.868 -0.013 0.000 1.026 19 T HN -0.018 8.214 8.240 -0.013 0.000 0.533 20 S N 1.665 117.367 115.700 0.003 0.000 2.705 20 S HA 0.461 4.940 4.470 0.015 0.000 0.280 20 S C -2.167 172.447 174.600 0.023 0.000 1.174 20 S CA -2.284 55.922 58.200 0.011 0.000 0.823 20 S CB 0.310 63.512 63.200 0.003 0.000 1.162 20 S HN -0.648 7.604 8.310 -0.000 0.058 0.487 21 P HA -0.163 4.302 4.420 0.075 0.000 0.216 21 P C -1.373 175.960 177.300 0.055 0.000 1.157 21 P CA 2.431 65.564 63.100 0.056 0.000 0.880 21 P CB 0.370 32.102 31.700 0.054 0.000 0.791 22 T N -9.705 104.871 114.554 0.037 0.000 3.068 22 T HA 0.115 4.493 4.350 0.046 0.000 0.364 22 T C -1.676 173.022 174.700 -0.004 0.000 1.161 22 T CA -1.498 60.620 62.100 0.030 0.000 1.155 22 T CB 0.715 69.606 68.868 0.038 0.000 1.060 22 T HN -0.574 7.682 8.240 0.027 0.000 0.513 23 S N 3.942 119.633 115.700 -0.015 0.000 2.636 23 S HA 0.760 5.419 4.470 -0.040 -0.214 0.266 23 S C -2.047 172.536 174.600 -0.028 0.000 1.147 23 S CA -0.746 57.436 58.200 -0.030 0.000 0.815 23 S CB 2.835 66.019 63.200 -0.027 0.000 1.119 23 S HN -0.300 8.007 8.310 -0.004 0.000 0.470 24 I N -0.743 119.814 120.570 -0.023 0.000 2.630 24 I HA 0.049 4.320 4.170 -0.009 -0.107 0.279 24 I C -2.038 174.086 176.117 0.013 0.000 1.235 24 I CA 0.348 61.644 61.300 -0.007 0.000 1.096 24 I CB 3.204 41.198 38.000 -0.010 0.000 1.318 24 I HN -0.001 8.193 8.210 -0.026 0.000 0.457 25 L N 8.759 129.983 121.223 0.002 0.000 2.312 25 L HA 0.327 4.802 4.340 0.013 -0.127 0.287 25 L C -1.583 175.303 176.870 0.026 0.000 1.091 25 L CA -0.660 54.184 54.840 0.007 0.000 0.846 25 L CB 0.601 42.649 42.059 -0.018 0.000 1.219 25 L HN 0.852 8.962 8.230 -0.006 0.116 0.439 26 I N 9.245 129.865 120.570 0.084 0.000 2.304 26 I HA 0.415 4.785 4.170 0.016 -0.191 0.291 26 I C -0.753 175.474 176.117 0.183 0.000 1.018 26 I CA -0.734 60.619 61.300 0.089 0.000 1.260 26 I CB 0.481 38.490 38.000 0.015 0.000 1.390 26 I HN 0.461 8.751 8.210 0.134 0.000 0.475 27 T N 5.316 119.905 114.554 0.058 0.000 2.842 27 T HA 0.570 4.915 4.350 -0.251 -0.146 0.308 27 T C -0.726 173.947 174.700 -0.044 0.000 1.041 27 T CA -2.430 59.620 62.100 -0.084 0.000 0.964 27 T CB 0.417 69.211 68.868 -0.123 0.000 0.972 27 T HN 0.672 8.817 8.240 0.017 0.105 0.460 28 W N 2.425 123.523 121.300 -0.337 0.000 2.869 28 W HA 0.685 5.398 4.660 -0.233 -0.193 0.345 28 W C -1.693 174.689 176.519 -0.228 0.000 1.191 28 W CA -2.479 54.678 57.345 -0.313 0.000 1.104 28 W CB 2.406 31.581 29.460 -0.476 0.000 1.471 28 W HN 0.011 7.803 8.180 -0.647 0.000 0.612 29 E N -3.079 117.109 120.200 -0.020 0.000 2.433 29 E HA 0.444 4.635 4.350 -0.265 0.000 0.278 29 E C -2.289 174.368 176.600 0.094 0.000 0.976 29 E CA -3.105 53.241 56.400 -0.090 0.000 0.793 29 E CB 3.937 33.593 29.700 -0.074 0.000 1.311 29 E HN -0.017 8.463 8.360 0.199 0.000 0.460 30 P HA 0.238 4.838 4.420 0.300 0.000 0.271 30 P C -2.336 174.987 177.300 0.039 0.000 1.226 30 P CA -1.362 61.828 63.100 0.149 0.000 0.765 30 P CB -0.972 30.788 31.700 0.101 0.000 0.835 31 P HA 0.043 4.328 4.420 -0.225 0.000 0.272 31 P C -0.706 176.466 177.300 -0.212 0.000 1.223 31 P CA -0.659 62.335 63.100 -0.177 0.000 0.784 31 P CB 1.175 32.757 31.700 -0.198 0.000 0.923 32 A N 1.663 124.270 122.820 -0.355 0.000 1.901 32 A HA 0.090 4.355 4.320 -0.091 0.000 0.210 32 A C 1.180 178.695 177.584 -0.114 0.000 1.208 32 A CA 1.358 53.288 52.037 -0.177 0.000 0.644 32 A CB 0.672 19.628 19.000 -0.073 0.000 0.863 32 A HN 0.669 8.474 8.150 -0.575 0.000 0.454 33 Y N -2.071 118.255 120.300 0.043 0.000 2.930 33 Y HA 0.161 4.733 4.550 0.037 0.000 0.386 33 Y C -2.043 173.885 175.900 0.046 0.000 1.185 33 Y CA -3.342 54.783 58.100 0.041 0.000 1.922 33 Y CB -2.736 35.747 38.460 0.039 0.000 2.006 33 Y HN -0.157 7.483 8.280 -1.067 0.000 0.431 34 A N 0.652 123.498 122.820 0.044 0.000 2.337 34 A HA 0.273 4.715 4.320 0.099 -0.062 0.329 34 A C -1.200 176.426 177.584 0.070 0.000 1.146 34 A CA -1.547 50.518 52.037 0.048 0.000 0.800 34 A CB 2.421 21.405 19.000 -0.027 0.000 1.220 34 A HN -0.672 7.405 8.150 0.005 0.077 0.472 35 N N 2.778 121.540 118.700 0.103 0.000 2.402 35 N HA -0.099 4.730 4.740 0.149 0.000 0.259 35 N C 0.426 175.995 175.510 0.098 0.000 1.167 35 N CA -0.194 52.952 53.050 0.160 0.000 0.949 35 N CB -0.622 38.025 38.487 0.267 0.000 1.212 35 N HN 0.288 8.733 8.380 0.110 0.000 0.493 36 G N 6.457 115.295 108.800 0.062 0.000 2.750 36 G HA2 -0.318 3.646 3.960 0.007 0.000 0.228 36 G HA3 -0.318 3.569 3.960 -0.121 0.000 0.228 36 G C -2.765 172.071 174.900 -0.106 0.000 1.367 36 G CA -0.819 44.259 45.100 -0.038 0.000 0.871 36 G HN -0.516 7.825 8.290 0.084 0.000 0.560 37 P HA 0.068 4.427 4.420 -0.102 0.000 0.288 37 P C -1.551 175.624 177.300 -0.208 0.000 1.291 37 P CA -0.651 62.363 63.100 -0.143 0.000 0.766 37 P CB 0.728 32.352 31.700 -0.127 0.000 1.242 38 V N -0.190 119.588 119.914 -0.226 0.000 2.380 38 V HA 0.144 4.041 4.120 -0.372 0.000 0.272 38 V C 0.106 175.948 176.094 -0.420 0.000 1.011 38 V CA -0.728 61.353 62.300 -0.364 0.000 0.826 38 V CB 1.670 33.241 31.823 -0.420 0.000 1.040 38 V HN -0.088 7.995 8.190 -0.179 0.000 0.441 39 Q N 4.196 123.782 119.800 -0.356 0.000 2.197 39 Q HA -0.380 3.864 4.340 -0.159 0.000 0.211 39 Q C 0.215 175.993 176.000 -0.369 0.000 0.993 39 Q CA 2.481 58.138 55.803 -0.244 0.000 0.883 39 Q CB 0.280 28.997 28.738 -0.035 0.000 0.916 39 Q HN 0.645 8.729 8.270 -0.311 0.000 0.418 40 G N -5.962 102.321 108.800 -0.861 0.000 2.393 40 G HA2 0.206 3.769 3.960 -0.662 0.000 0.264 40 G HA3 0.206 3.882 3.960 -0.473 0.000 0.264 40 G C -2.793 171.167 174.900 -1.567 0.000 1.221 40 G CA 0.608 45.167 45.100 -0.902 0.000 0.912 40 G HN -0.887 6.706 8.290 -1.137 0.016 0.483 41 Y N -2.311 117.662 120.300 -0.544 0.000 2.470 41 Y HA 0.443 4.492 4.550 -0.835 0.000 0.341 41 Y C -1.953 173.698 175.900 -0.416 0.000 1.021 41 Y CA -0.871 56.849 58.100 -0.632 0.000 1.025 41 Y CB 4.119 42.248 38.460 -0.550 0.000 1.266 41 Y HN -0.334 7.834 8.280 -0.186 0.000 0.448 42 R N 1.704 121.990 120.500 -0.357 0.000 2.514 42 R HA 0.539 4.806 4.340 -0.319 -0.119 0.301 42 R C -2.413 173.353 176.300 -0.890 0.000 0.962 42 R CA -1.660 54.170 56.100 -0.451 0.000 0.882 42 R CB 3.576 33.683 30.300 -0.322 0.000 1.143 42 R HN -0.125 7.866 8.270 -0.466 0.000 0.452 43 L N 3.822 124.562 121.223 -0.805 0.000 2.346 43 L HA 0.708 4.909 4.340 -0.495 -0.158 0.274 43 L C -2.492 173.908 176.870 -0.782 0.000 1.007 43 L CA -1.332 53.142 54.840 -0.610 0.000 0.818 43 L CB 4.202 46.121 42.059 -0.233 0.000 1.284 43 L HN 0.532 8.374 8.230 -0.648 0.000 0.424 44 F N 3.736 123.672 119.950 -0.023 0.000 2.445 44 F HA 0.503 5.162 4.527 -0.032 -0.151 0.348 44 F C -1.203 174.597 175.800 -0.000 0.000 1.125 44 F CA -2.073 55.915 58.000 -0.020 0.000 0.983 44 F CB 2.262 41.251 39.000 -0.018 0.000 1.198 44 F HN 0.046 8.315 8.300 -0.052 0.000 0.436 45 C N 5.466 124.842 119.300 0.125 0.000 2.265 45 C HA 0.267 4.776 4.460 0.082 0.000 0.332 45 C C -1.503 173.553 174.990 0.110 0.000 1.248 45 C CA -2.146 56.918 59.018 0.076 0.000 1.727 45 C CB 0.755 28.487 27.740 -0.013 0.000 2.348 45 C HN 0.644 8.932 8.230 0.097 0.000 0.519 46 T N 11.137 125.778 114.554 0.145 0.000 2.829 46 T HA 0.512 5.195 4.350 0.131 -0.255 0.280 46 T C -1.685 173.165 174.700 0.250 0.000 0.999 46 T CA -0.645 61.547 62.100 0.155 0.000 0.983 46 T CB 2.405 71.340 68.868 0.111 0.000 0.968 46 T HN 0.281 8.612 8.240 0.151 0.000 0.446 47 E N 6.540 126.873 120.200 0.221 0.000 2.042 47 E HA 0.287 4.837 4.350 0.333 0.000 0.260 47 E C -0.032 176.597 176.600 0.048 0.000 0.975 47 E CA -2.609 53.922 56.400 0.218 0.000 0.799 47 E CB 0.336 30.185 29.700 0.248 0.000 1.131 47 E HN 0.091 8.546 8.360 0.159 0.000 0.423 48 V N 5.961 125.873 119.914 -0.003 0.000 2.313 48 V HA -0.506 3.616 4.120 0.005 0.000 0.253 48 V C 1.069 177.141 176.094 -0.036 0.000 1.070 48 V CA 3.586 65.871 62.300 -0.024 0.000 1.057 48 V CB -0.541 31.255 31.823 -0.046 0.000 0.653 48 V HN 0.419 8.614 8.190 0.009 0.000 0.450 49 S N -1.765 113.889 115.700 -0.077 0.000 2.359 49 S HA -0.215 4.228 4.470 -0.045 0.000 0.222 49 S C 1.527 176.119 174.600 -0.014 0.000 1.038 49 S CA 2.887 61.055 58.200 -0.052 0.000 1.051 49 S CB 0.138 63.293 63.200 -0.076 0.000 0.944 49 S HN 0.261 8.469 8.310 -0.146 0.014 0.433 50 T N -3.564 110.993 114.554 0.005 0.000 2.925 50 T HA 0.046 4.405 4.350 0.014 0.000 0.245 50 T C 1.126 175.839 174.700 0.022 0.000 1.025 50 T CA 0.431 62.543 62.100 0.020 0.000 1.149 50 T CB 1.113 70.003 68.868 0.036 0.000 0.866 50 T HN -0.536 7.815 8.240 0.008 -0.106 0.437 51 G N 2.651 111.470 108.800 0.033 0.000 2.145 51 G HA2 -0.296 3.700 3.960 0.032 0.000 0.145 51 G HA3 -0.296 3.677 3.960 0.021 0.000 0.145 51 G C -1.312 173.611 174.900 0.038 0.000 1.017 51 G CA -0.400 44.718 45.100 0.031 0.000 0.682 51 G HN 0.151 8.387 8.290 0.045 0.081 0.504 52 K N 0.880 121.314 120.400 0.055 0.000 2.183 52 K HA 0.141 4.485 4.320 0.040 0.000 0.274 52 K C -1.357 175.285 176.600 0.070 0.000 1.009 52 K CA -0.830 55.490 56.287 0.055 0.000 0.888 52 K CB 1.362 33.896 32.500 0.056 0.000 1.078 52 K HN -0.671 7.619 8.250 0.067 0.000 0.459 53 E N 6.053 126.289 120.200 0.059 0.000 2.158 53 E HA 0.530 5.170 4.350 0.095 -0.233 0.271 53 E C -0.850 175.800 176.600 0.084 0.000 0.911 53 E CA -1.919 54.527 56.400 0.078 0.000 0.767 53 E CB 2.196 31.932 29.700 0.059 0.000 1.120 53 E HN 0.429 8.815 8.360 0.044 0.000 0.405 54 Q N 6.635 126.491 119.800 0.094 0.000 2.341 54 Q HA 0.366 4.747 4.340 0.068 0.000 0.268 54 Q C -0.895 175.157 176.000 0.087 0.000 1.013 54 Q CA -1.571 54.276 55.803 0.073 0.000 0.798 54 Q CB 1.944 30.705 28.738 0.038 0.000 1.253 54 Q HN 0.922 9.136 8.270 0.098 0.114 0.457 55 N N 5.212 123.973 118.700 0.101 0.000 2.520 55 N HA 0.389 5.309 4.740 0.057 -0.146 0.273 55 N C -0.364 175.094 175.510 -0.086 0.000 1.155 55 N CA 0.525 53.607 53.050 0.054 0.000 0.967 55 N CB 0.890 39.458 38.487 0.135 0.000 1.092 55 N HN 0.303 8.740 8.380 0.094 0.000 0.457 56 I N 2.623 123.061 120.570 -0.220 0.000 2.730 56 I HA 0.178 4.263 4.170 -0.142 0.000 0.298 56 I C -1.280 174.682 176.117 -0.259 0.000 1.089 56 I CA -0.931 60.242 61.300 -0.212 0.000 1.041 56 I CB 4.471 42.331 38.000 -0.232 0.000 1.235 56 I HN 0.938 8.930 8.210 -0.364 0.000 0.423 57 E N 5.619 125.710 120.200 -0.182 0.000 2.149 57 E HA 0.271 4.540 4.350 -0.135 0.000 0.255 57 E C -1.081 175.460 176.600 -0.099 0.000 0.888 57 E CA -0.836 55.492 56.400 -0.121 0.000 0.742 57 E CB 1.134 30.800 29.700 -0.056 0.000 1.164 57 E HN 0.236 8.508 8.360 -0.146 0.000 0.422 58 V N 0.515 120.361 119.914 -0.114 0.000 3.193 58 V HA 0.439 4.544 4.120 -0.025 0.000 0.320 58 V C -2.019 174.198 176.094 0.206 0.000 1.112 58 V CA -2.843 59.438 62.300 -0.031 0.000 1.026 58 V CB 2.202 33.896 31.823 -0.215 0.000 1.128 58 V HN -0.388 7.721 8.190 -0.135 0.000 0.452 59 D N -1.879 118.703 120.400 0.302 0.000 2.601 59 D HA 0.183 5.072 4.640 0.414 0.000 0.230 59 D C 0.307 176.812 176.300 0.341 0.000 1.106 59 D CA -1.057 53.144 54.000 0.334 0.000 0.873 59 D CB 2.900 43.820 40.800 0.200 0.000 1.515 59 D HN -0.046 8.507 8.370 0.306 0.000 0.468 60 G N -0.898 108.076 108.800 0.289 0.000 2.508 60 G HA2 -0.188 3.791 3.960 0.033 0.000 0.220 60 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 60 G C -1.643 173.079 174.900 -0.296 0.000 1.287 60 G CA -0.316 44.812 45.100 0.046 0.000 0.916 60 G HN 0.159 8.664 8.290 0.359 0.000 0.574 61 L N 1.128 121.924 121.223 -0.711 0.000 3.347 61 L HA 0.240 2.835 4.340 -2.909 0.000 0.306 61 L C -1.911 174.133 176.870 -1.376 0.000 1.301 61 L CA -1.137 52.773 54.840 -1.549 0.000 0.985 61 L CB -0.322 41.189 42.059 -0.913 0.000 1.400 61 L HN 0.154 8.114 8.230 -0.449 0.000 0.601 62 S N -0.531 114.571 115.700 -0.997 0.000 2.582 62 S HA 0.335 4.848 4.470 -0.343 -0.249 0.296 62 S C -1.428 173.208 174.600 0.060 0.000 1.118 62 S CA -0.047 57.929 58.200 -0.373 0.000 0.947 62 S CB 1.577 64.619 63.200 -0.263 0.000 1.131 62 S HN -0.627 7.204 8.310 -0.799 0.000 0.453 63 Y N 5.276 125.658 120.300 0.136 0.000 2.354 63 Y HA 0.155 4.759 4.550 0.090 0.000 0.330 63 Y C -2.205 173.737 175.900 0.071 0.000 1.011 63 Y CA 0.030 58.218 58.100 0.147 0.000 1.099 63 Y CB 4.251 42.866 38.460 0.259 0.000 1.179 63 Y HN 0.209 8.708 8.280 0.365 0.000 0.442 64 K N 9.305 129.480 120.400 -0.376 0.000 2.268 64 K HA 0.088 4.517 4.320 -0.081 -0.158 0.276 64 K C -1.151 175.265 176.600 -0.307 0.000 1.080 64 K CA -1.038 55.104 56.287 -0.242 0.000 0.910 64 K CB 0.305 32.683 32.500 -0.203 0.000 1.163 64 K HN 0.213 8.113 8.250 -0.583 0.000 0.465 65 L N 7.181 128.382 121.223 -0.036 0.000 2.417 65 L HA 0.057 4.479 4.340 0.136 0.000 0.268 65 L C -1.450 175.400 176.870 -0.033 0.000 1.158 65 L CA 0.604 55.474 54.840 0.050 0.000 0.819 65 L CB 1.581 43.694 42.059 0.091 0.000 1.112 65 L HN 0.416 8.561 8.230 0.034 0.106 0.458 66 E N 2.166 122.354 120.200 -0.021 0.000 2.413 66 E HA 0.252 4.739 4.350 -0.038 -0.159 0.277 66 E C -0.335 176.251 176.600 -0.023 0.000 0.958 66 E CA -0.974 55.406 56.400 -0.033 0.000 0.779 66 E CB 2.911 32.586 29.700 -0.041 0.000 1.278 66 E HN -0.065 8.307 8.360 0.020 0.000 0.456 67 G N 0.698 109.487 108.800 -0.019 0.000 2.165 67 G HA2 -0.372 3.591 3.960 0.005 0.000 0.226 67 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.226 67 G C -1.091 173.798 174.900 -0.019 0.000 1.035 67 G CA 0.160 45.255 45.100 -0.008 0.000 0.744 67 G HN 0.530 8.810 8.290 -0.016 0.000 0.501 68 L N -2.866 118.338 121.223 -0.031 0.000 2.492 68 L HA 0.096 4.390 4.340 -0.076 0.000 0.263 68 L C -0.709 176.229 176.870 0.114 0.000 1.062 68 L CA -1.760 53.057 54.840 -0.039 0.000 0.817 68 L CB 1.528 43.477 42.059 -0.183 0.000 1.441 68 L HN -0.876 7.339 8.230 -0.024 0.000 0.493 69 K N -0.611 119.966 120.400 0.296 0.000 2.234 69 K HA 0.039 4.459 4.320 0.167 0.000 0.282 69 K C 0.490 177.212 176.600 0.203 0.000 1.039 69 K CA -0.551 55.883 56.287 0.245 0.000 0.928 69 K CB 0.733 33.379 32.500 0.243 0.000 1.039 69 K HN -0.240 8.325 8.250 0.524 0.000 0.470 70 K N 4.105 124.594 120.400 0.148 0.000 2.007 70 K HA -0.391 4.097 4.320 0.121 -0.096 0.231 70 K C 0.414 177.132 176.600 0.196 0.000 1.044 70 K CA 3.061 59.438 56.287 0.150 0.000 0.996 70 K CB 0.039 32.622 32.500 0.139 0.000 0.738 70 K HN 0.615 8.941 8.250 0.126 0.000 0.447 71 F N -1.744 118.235 119.950 0.050 0.000 2.513 71 F HA 0.403 5.196 4.527 0.049 -0.236 0.358 71 F C -1.078 174.708 175.800 -0.023 0.000 1.118 71 F CA -1.003 57.013 58.000 0.028 0.000 1.037 71 F CB 1.679 40.687 39.000 0.013 0.000 1.276 71 F HN -0.606 7.853 8.300 0.266 0.000 0.446 72 T N 8.120 122.575 114.554 -0.165 0.000 3.237 72 T HA 0.296 4.598 4.350 -0.081 0.000 0.319 72 T C -1.790 172.601 174.700 -0.515 0.000 1.037 72 T CA -0.564 61.359 62.100 -0.294 0.000 1.048 72 T CB 2.995 71.588 68.868 -0.458 0.000 1.081 72 T HN 0.489 8.575 8.240 -0.257 0.000 0.455 73 E N 9.009 129.007 120.200 -0.336 0.000 2.406 73 E HA -0.222 3.997 4.350 -0.219 0.000 0.247 73 E C -1.239 175.194 176.600 -0.278 0.000 1.160 73 E CA 0.469 56.724 56.400 -0.242 0.000 0.950 73 E CB 0.012 29.646 29.700 -0.109 0.000 0.993 73 E HN 0.444 8.689 8.360 -0.191 0.000 0.472 74 Y N 5.650 125.917 120.300 -0.053 0.000 2.387 74 Y HA 0.188 4.735 4.550 -0.006 0.000 0.330 74 Y C -0.623 175.273 175.900 -0.006 0.000 1.133 74 Y CA 0.049 58.137 58.100 -0.020 0.000 1.152 74 Y CB 2.466 40.913 38.460 -0.021 0.000 1.215 74 Y HN -0.573 7.712 8.280 0.008 0.000 0.466 75 S N 0.973 116.793 115.700 0.200 0.000 2.640 75 S HA 0.632 5.385 4.470 0.104 -0.221 0.320 75 S C -1.010 173.668 174.600 0.130 0.000 1.097 75 S CA -1.713 56.562 58.200 0.124 0.000 1.092 75 S CB 0.396 63.647 63.200 0.084 0.000 0.988 75 S HN -0.001 8.461 8.310 0.253 0.000 0.470 76 L N 6.148 127.440 121.223 0.114 0.000 2.365 76 L HA 0.953 5.599 4.340 0.139 -0.222 0.267 76 L C -0.916 176.044 176.870 0.149 0.000 1.033 76 L CA -1.881 53.033 54.840 0.123 0.000 0.802 76 L CB 2.961 45.070 42.059 0.083 0.000 1.267 76 L HN 0.892 9.082 8.230 0.100 0.100 0.457 77 R N -1.052 119.579 120.500 0.219 0.000 2.512 77 R HA 0.282 4.743 4.340 0.202 0.000 0.291 77 R C -2.249 174.245 176.300 0.323 0.000 1.097 77 R CA -0.427 55.835 56.100 0.270 0.000 0.940 77 R CB 3.431 33.900 30.300 0.282 0.000 1.198 77 R HN -0.054 8.354 8.270 0.230 0.000 0.429 78 F N 6.930 126.905 119.950 0.042 0.000 2.458 78 F HA 0.761 5.356 4.527 -0.146 -0.155 0.330 78 F C -2.170 173.641 175.800 0.018 0.000 1.082 78 F CA -1.593 56.365 58.000 -0.070 0.000 0.995 78 F CB 4.215 43.098 39.000 -0.194 0.000 1.170 78 F HN -0.345 8.129 8.300 0.290 0.000 0.478 79 L N -1.086 119.893 121.223 -0.407 0.000 2.671 79 L HA 0.544 4.876 4.340 -0.014 0.000 0.259 79 L C -2.886 173.825 176.870 -0.265 0.000 1.021 79 L CA -0.910 53.840 54.840 -0.151 0.000 0.871 79 L CB 3.584 45.667 42.059 0.041 0.000 1.472 79 L HN -0.301 7.294 8.230 -1.058 0.000 0.410 80 A N -1.614 121.150 122.820 -0.093 0.000 2.317 80 A HA 0.489 4.604 4.320 -0.342 0.000 0.327 80 A C -1.843 175.674 177.584 -0.112 0.000 1.178 80 A CA -1.692 50.242 52.037 -0.172 0.000 0.817 80 A CB 2.686 21.642 19.000 -0.073 0.000 1.189 80 A HN 0.633 8.776 8.150 -0.012 0.000 0.489 81 Y N -0.808 119.363 120.300 -0.214 0.000 2.421 81 Y HA 0.812 5.440 4.550 -0.109 -0.143 0.339 81 Y C -2.625 173.151 175.900 -0.208 0.000 0.996 81 Y CA -3.182 54.819 58.100 -0.164 0.000 1.046 81 Y CB 1.865 40.242 38.460 -0.138 0.000 1.226 81 Y HN -0.311 7.471 8.280 -0.829 0.000 0.445 82 N N 3.399 122.095 118.700 -0.007 0.000 2.966 82 N HA 0.277 5.004 4.740 -0.141 -0.071 0.314 82 N C -0.598 174.847 175.510 -0.109 0.000 1.397 82 N CA -1.672 51.288 53.050 -0.151 0.000 0.776 82 N CB 2.697 40.966 38.487 -0.363 0.000 1.576 82 N HN -0.263 8.135 8.380 0.030 0.000 0.592 83 R N -1.882 118.490 120.500 -0.214 0.000 2.196 83 R HA -0.363 3.969 4.340 -0.015 0.000 0.259 83 R C 0.450 176.801 176.300 0.084 0.000 1.154 83 R CA 2.822 58.872 56.100 -0.084 0.000 0.976 83 R CB -0.478 29.762 30.300 -0.100 0.000 0.888 83 R HN 0.573 8.673 8.270 -0.284 0.000 0.453 84 Y N -3.334 116.980 120.300 0.023 0.000 2.109 84 Y HA -0.094 4.463 4.550 0.011 0.000 0.285 84 Y C 0.331 176.243 175.900 0.021 0.000 1.131 84 Y CA 0.419 58.530 58.100 0.018 0.000 1.121 84 Y CB 0.742 39.212 38.460 0.017 0.000 0.987 84 Y HN -0.285 8.042 8.280 -0.550 -0.377 0.495 85 G N -6.529 102.377 108.800 0.176 0.000 2.356 85 G HA2 -0.029 3.978 3.960 0.079 0.000 0.288 85 G HA3 -0.029 3.989 3.960 0.097 0.000 0.288 85 G C -2.880 172.098 174.900 0.130 0.000 1.302 85 G CA -0.942 44.227 45.100 0.115 0.000 0.887 85 G HN -0.761 7.559 8.290 0.140 0.054 0.521 86 P HA 0.159 4.874 4.420 0.174 -0.191 0.271 86 P C -0.431 176.924 177.300 0.091 0.000 1.226 86 P CA -0.535 62.639 63.100 0.124 0.000 0.765 86 P CB 0.199 31.959 31.700 0.100 0.000 0.835 87 G N 3.263 112.114 108.800 0.085 0.000 2.783 87 G HA2 0.285 4.295 3.960 0.083 0.000 0.182 87 G HA3 0.285 4.611 3.960 0.082 -0.316 0.182 87 G C -0.737 174.207 174.900 0.073 0.000 1.516 87 G CA -1.628 43.520 45.100 0.080 0.000 1.079 87 G HN 0.490 8.827 8.290 0.078 0.000 0.573 88 V N 2.355 122.317 119.914 0.081 0.000 2.521 88 V HA -0.098 4.060 4.120 0.063 0.000 0.286 88 V C -0.670 175.473 176.094 0.082 0.000 1.034 88 V CA 0.923 63.270 62.300 0.078 0.000 1.045 88 V CB 0.246 32.124 31.823 0.093 0.000 0.974 88 V HN -0.405 7.840 8.190 0.092 0.000 0.480 89 S N 5.886 121.630 115.700 0.072 0.000 2.616 89 S HA 0.263 4.790 4.470 0.094 0.000 0.277 89 S C 0.557 175.213 174.600 0.093 0.000 1.234 89 S CA -0.421 57.829 58.200 0.085 0.000 1.028 89 S CB 1.331 64.573 63.200 0.069 0.000 0.988 89 S HN 0.068 8.413 8.310 0.057 0.000 0.522 90 T N 1.678 116.302 114.554 0.118 0.000 2.788 90 T HA 0.030 4.444 4.350 0.106 0.000 0.287 90 T C 0.044 174.800 174.700 0.094 0.000 1.007 90 T CA -0.852 61.318 62.100 0.116 0.000 1.005 90 T CB 0.727 69.682 68.868 0.145 0.000 1.012 90 T HN 0.229 8.551 8.240 0.136 0.000 0.530 91 D N 0.291 120.739 120.400 0.080 0.000 2.389 91 D HA -0.054 4.619 4.640 0.055 0.000 0.247 91 D C -0.380 175.960 176.300 0.067 0.000 1.128 91 D CA 0.491 54.529 54.000 0.063 0.000 0.884 91 D CB 0.387 41.218 40.800 0.052 0.000 1.194 91 D HN 0.042 8.461 8.370 0.082 0.000 0.441 92 D N -1.616 118.819 120.400 0.059 0.000 2.819 92 D HA -0.285 4.551 4.640 0.079 -0.149 0.236 92 D C 0.413 176.750 176.300 0.062 0.000 1.181 92 D CA 0.663 54.701 54.000 0.063 0.000 0.855 92 D CB -0.596 40.232 40.800 0.048 0.000 1.146 92 D HN 0.054 8.452 8.370 0.048 0.000 0.540 93 I N 5.343 125.956 120.570 0.072 0.000 2.406 93 I HA -0.083 4.117 4.170 0.050 0.000 0.293 93 I C -0.446 175.705 176.117 0.057 0.000 1.101 93 I CA -0.000 61.335 61.300 0.059 0.000 1.334 93 I CB -0.536 37.497 38.000 0.055 0.000 1.421 93 I HN 0.612 8.781 8.210 0.089 0.094 0.513 94 T N 11.012 125.592 114.554 0.043 0.000 2.727 94 T HA 0.563 5.177 4.350 0.052 -0.232 0.298 94 T C -0.444 174.270 174.700 0.023 0.000 0.942 94 T CA -0.182 61.941 62.100 0.037 0.000 0.997 94 T CB 0.419 69.301 68.868 0.025 0.000 0.917 94 T HN 0.188 8.451 8.240 0.038 0.000 0.487 95 V N 10.066 129.998 119.914 0.030 0.000 2.419 95 V HA 0.248 4.360 4.120 -0.013 0.000 0.287 95 V C -1.276 174.800 176.094 -0.029 0.000 1.017 95 V CA -1.633 60.669 62.300 0.003 0.000 0.844 95 V CB 2.040 33.872 31.823 0.015 0.000 1.011 95 V HN 0.727 8.954 8.190 0.061 0.000 0.429 96 V N 9.215 129.051 119.914 -0.129 0.000 2.415 96 V HA -0.075 3.856 4.120 -0.315 0.000 0.267 96 V C 0.455 176.321 176.094 -0.381 0.000 1.042 96 V CA -0.902 61.191 62.300 -0.344 0.000 1.000 96 V CB -1.107 30.405 31.823 -0.519 0.000 1.015 96 V HN 0.450 8.578 8.190 -0.104 0.000 0.478 97 T N 4.191 118.582 114.554 -0.271 0.000 2.934 97 T HA -0.276 4.037 4.350 -0.063 0.000 0.321 97 T C 0.922 175.496 174.700 -0.210 0.000 1.080 97 T CA 0.692 62.708 62.100 -0.140 0.000 1.132 97 T CB 0.721 69.605 68.868 0.026 0.000 1.039 97 T HN -0.526 7.612 8.240 -0.169 0.000 0.543 98 L N 1.263 122.467 121.223 -0.032 0.000 2.332 98 L HA -0.220 4.171 4.340 0.085 0.000 0.219 98 L C -0.155 176.842 176.870 0.211 0.000 1.199 98 L CA 0.882 55.766 54.840 0.074 0.000 0.830 98 L CB 0.089 42.187 42.059 0.063 0.000 1.192 98 L HN -0.022 8.200 8.230 -0.013 0.000 0.571 99 S N -2.199 113.641 115.700 0.234 0.000 2.779 99 S HA 0.066 4.685 4.470 0.247 0.000 0.293 99 S C -1.481 173.187 174.600 0.114 0.000 1.150 99 S CA -1.030 57.306 58.200 0.227 0.000 1.057 99 S CB 0.989 64.332 63.200 0.237 0.000 1.021 99 S HN -0.255 8.161 8.310 0.176 0.000 0.485 100 D N 7.854 128.308 120.400 0.090 0.000 2.498 100 D HA 0.077 4.748 4.640 0.051 0.000 0.229 100 D C -1.083 175.241 176.300 0.040 0.000 1.188 100 D CA 0.274 54.308 54.000 0.056 0.000 1.028 100 D CB -1.402 39.427 40.800 0.049 0.000 1.087 100 D HN 0.319 8.752 8.370 0.104 0.000 0.510 101 S N 3.643 119.362 115.700 0.032 0.000 2.570 101 S HA 0.208 4.687 4.470 0.015 0.000 0.286 101 S C -1.630 172.978 174.600 0.012 0.000 1.143 101 S CA 0.308 58.518 58.200 0.016 0.000 0.921 101 S CB 0.992 64.195 63.200 0.006 0.000 1.108 101 S HN -0.296 8.014 8.310 0.038 0.022 0.456 102 G N 4.724 113.528 108.800 0.007 0.000 3.791 102 G HA2 0.181 4.143 3.960 0.003 0.000 0.117 102 G HA3 0.181 4.146 3.960 0.008 0.000 0.117 102 G C -2.275 172.626 174.900 0.003 0.000 1.177 102 G CA 1.166 46.269 45.100 0.005 0.000 1.242 102 G HN 0.355 8.649 8.290 0.007 0.000 0.502 103 P HA 0.081 4.502 4.420 0.002 0.000 0.259 103 P C -1.514 175.787 177.300 0.002 0.000 1.635 103 P CA -0.204 62.897 63.100 0.003 0.000 1.199 103 P CB -1.101 30.601 31.700 0.004 0.000 1.850 104 S N 3.532 119.232 115.700 0.000 0.000 2.488 104 S HA 0.154 4.625 4.470 0.001 0.000 0.310 104 S C -0.721 173.878 174.600 -0.001 0.000 1.093 104 S CA -0.571 57.629 58.200 -0.001 0.000 1.129 104 S CB 0.416 63.614 63.200 -0.003 0.000 0.989 104 S HN -0.118 8.169 8.310 -0.001 0.023 0.479 105 S N 7.379 123.078 115.700 -0.000 0.000 2.667 105 S HA 0.253 4.722 4.470 -0.001 0.000 0.304 105 S C -0.191 174.409 174.600 -0.000 0.000 1.135 105 S CA 0.223 58.422 58.200 -0.001 0.000 1.125 105 S CB 1.096 64.296 63.200 -0.000 0.000 0.996 105 S HN 0.379 8.690 8.310 0.000 0.000 0.474 106 G N 0.000 108.799 108.800 -0.001 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 106 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 106 G HN 0.000 8.289 8.290 -0.002 0.000 0.925