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 2ctd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRIR KEPPVYAAGS LEEQWYLEIV DKGSVSCPTC QAVGRKTIEG DATA SEQUENCE LKKHMENCKQ EMFTCHHCGK QLRSLAGMKY HVMANHNSLP 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.625 115.074 115.700 -0.000 0.000 2.611 2 S HA 0.601 5.070 4.470 -0.000 0.000 0.270 2 S C -1.926 172.674 174.600 -0.000 0.000 1.131 2 S CA -0.589 57.611 58.200 -0.000 0.000 0.826 2 S CB 1.093 64.293 63.200 -0.000 0.000 1.095 2 S HN 0.520 8.830 8.310 -0.000 0.000 0.461 3 S N -0.043 115.657 115.700 -0.001 0.000 2.611 3 S HA 0.575 5.044 4.470 -0.001 0.000 0.270 3 S C -1.801 172.799 174.600 -0.001 0.000 1.131 3 S CA -0.210 57.990 58.200 -0.001 0.000 0.826 3 S CB 2.230 65.430 63.200 -0.001 0.000 1.095 3 S HN 0.692 9.001 8.310 -0.001 0.000 0.461 4 G N 1.310 110.110 108.800 -0.001 0.000 2.316 4 G HA2 0.486 4.445 3.960 -0.001 0.000 0.296 4 G HA3 0.486 4.445 3.960 -0.001 0.000 0.296 4 G C -2.444 172.455 174.900 -0.001 0.000 1.399 4 G CA -0.305 44.794 45.100 -0.001 0.000 0.833 4 G HN 0.334 8.624 8.290 -0.001 0.000 0.565 5 S N -0.737 114.962 115.700 -0.002 0.000 2.611 5 S HA 0.733 5.202 4.470 -0.002 0.000 0.268 5 S C -1.056 173.543 174.600 -0.002 0.000 1.156 5 S CA -0.272 57.926 58.200 -0.002 0.000 0.817 5 S CB 2.261 65.460 63.200 -0.002 0.000 1.122 5 S HN 0.639 8.947 8.310 -0.002 0.000 0.466 6 S N -0.386 115.312 115.700 -0.002 0.000 2.636 6 S HA 0.648 5.116 4.470 -0.003 0.000 0.266 6 S C -2.207 172.392 174.600 -0.003 0.000 1.147 6 S CA -0.340 57.859 58.200 -0.003 0.000 0.815 6 S CB 1.567 64.765 63.200 -0.004 0.000 1.119 6 S HN 0.457 8.766 8.310 -0.002 0.000 0.470 7 G N 2.283 111.081 108.800 -0.004 0.000 1.882 7 G HA2 0.249 4.207 3.960 -0.004 0.000 0.256 7 G HA3 0.249 4.207 3.960 -0.003 0.000 0.256 7 G C -2.119 172.779 174.900 -0.004 0.000 2.065 7 G CA -0.507 44.591 45.100 -0.004 0.000 0.882 7 G HN 0.222 8.510 8.290 -0.004 0.000 0.574 8 R N 2.239 122.736 120.500 -0.005 0.000 2.799 8 R HA 0.424 4.761 4.340 -0.005 0.000 0.270 8 R C 0.086 176.382 176.300 -0.006 0.000 1.010 8 R CA -1.109 54.988 56.100 -0.006 0.000 0.916 8 R CB 1.972 32.268 30.300 -0.006 0.000 1.228 8 R HN 0.058 8.324 8.270 -0.005 0.000 0.469 9 I N 0.074 120.640 120.570 -0.006 0.000 2.823 9 I HA 0.222 4.388 4.170 -0.006 0.000 0.290 9 I C -0.280 175.831 176.117 -0.010 0.000 1.091 9 I CA -0.324 60.972 61.300 -0.007 0.000 1.365 9 I CB 0.446 38.442 38.000 -0.006 0.000 1.427 9 I HN -0.040 8.167 8.210 -0.006 0.000 0.583 10 R N 3.863 124.356 120.500 -0.011 0.000 2.487 10 R HA 0.216 4.546 4.340 -0.016 0.000 0.288 10 R C -0.646 175.644 176.300 -0.017 0.000 1.394 10 R CA -0.235 55.855 56.100 -0.015 0.000 1.155 10 R CB -0.018 30.272 30.300 -0.017 0.000 1.156 10 R HN 0.264 8.528 8.270 -0.009 0.000 0.553 11 K N 4.862 125.252 120.400 -0.017 0.000 2.602 11 K HA 0.196 4.506 4.320 -0.016 0.000 0.201 11 K C -0.745 175.842 176.600 -0.022 0.000 1.070 11 K CA -0.068 56.209 56.287 -0.016 0.000 1.026 11 K CB -0.133 32.361 32.500 -0.011 0.000 1.534 11 K HN 0.342 8.582 8.250 -0.016 0.000 0.560 12 E N 0.931 121.113 120.200 -0.030 0.000 2.343 12 E HA 0.390 4.721 4.350 -0.032 0.000 0.270 12 E C -2.181 174.387 176.600 -0.054 0.000 0.895 12 E CA -2.530 53.847 56.400 -0.039 0.000 0.767 12 E CB 1.723 31.398 29.700 -0.042 0.000 1.248 12 E HN -0.176 8.164 8.360 -0.032 0.000 0.440 13 P HA 0.272 4.651 4.420 -0.068 0.000 0.272 13 P C -1.853 175.362 177.300 -0.142 0.000 1.230 13 P CA -1.182 61.871 63.100 -0.078 0.000 0.788 13 P CB -0.439 31.229 31.700 -0.054 0.000 0.949 14 P HA 0.001 4.201 4.420 -0.366 0.000 0.273 14 P C -0.315 176.699 177.300 -0.477 0.000 1.250 14 P CA -1.042 61.787 63.100 -0.451 0.000 0.793 14 P CB 0.730 31.963 31.700 -0.779 0.000 1.011 15 V N -2.548 117.030 119.914 -0.560 0.000 2.613 15 V HA -0.243 3.760 4.120 -0.195 0.000 0.259 15 V C -0.300 175.680 176.094 -0.191 0.000 1.099 15 V CA 1.478 63.584 62.300 -0.324 0.000 1.115 15 V CB -0.323 31.354 31.823 -0.243 0.000 0.686 15 V HN -0.032 7.789 8.190 -0.616 0.000 0.481 16 Y N -1.807 118.436 120.300 -0.095 0.000 2.457 16 Y HA -0.055 4.585 4.550 -0.080 -0.139 0.341 16 Y C 0.203 176.054 175.900 -0.082 0.000 1.240 16 Y CA -1.630 56.410 58.100 -0.099 0.000 1.437 16 Y CB -0.211 38.160 38.460 -0.148 0.000 1.328 16 Y HN -0.652 6.892 8.280 -1.127 0.060 0.588 17 A N 0.908 123.781 122.820 0.087 0.000 2.256 17 A HA 0.178 4.504 4.320 0.011 0.000 0.318 17 A C 0.090 177.681 177.584 0.012 0.000 1.103 17 A CA -1.286 50.765 52.037 0.022 0.000 0.860 17 A CB 1.515 20.514 19.000 -0.001 0.000 1.182 17 A HN 0.079 8.283 8.150 0.091 0.000 0.501 18 A N 0.801 123.619 122.820 -0.003 0.000 2.728 18 A HA -0.110 4.209 4.320 -0.001 0.000 0.258 18 A C -0.322 177.250 177.584 -0.020 0.000 1.454 18 A CA 0.042 52.075 52.037 -0.007 0.000 1.146 18 A CB -2.123 16.872 19.000 -0.008 0.000 0.985 18 A HN 0.471 8.618 8.150 -0.006 0.000 0.603 19 G N -1.592 107.188 108.800 -0.033 0.000 3.181 19 G HA2 -0.114 3.812 3.960 -0.056 0.000 0.230 19 G HA3 -0.114 3.821 3.960 -0.040 0.000 0.230 19 G C -1.293 173.562 174.900 -0.075 0.000 2.154 19 G CA 0.064 45.133 45.100 -0.050 0.000 1.020 19 G HN -0.390 7.757 8.290 -0.031 0.124 0.494 20 S N -0.175 115.463 115.700 -0.103 0.000 2.715 20 S HA 0.381 4.770 4.470 -0.136 0.000 0.307 20 S C 0.477 174.904 174.600 -0.289 0.000 1.119 20 S CA -1.310 56.798 58.200 -0.153 0.000 0.937 20 S CB 2.357 65.492 63.200 -0.108 0.000 1.150 20 S HN -0.322 7.932 8.310 -0.093 0.000 0.521 21 L N 3.401 124.361 121.223 -0.439 0.000 2.027 21 L HA -0.349 3.557 4.340 -0.724 0.000 0.206 21 L C 1.527 177.715 176.870 -1.138 0.000 1.074 21 L CA 3.004 57.312 54.840 -0.886 0.000 0.745 21 L CB -0.169 41.205 42.059 -1.143 0.000 0.898 21 L HN 0.435 8.459 8.230 -0.343 0.000 0.433 22 E N -1.917 117.823 120.200 -0.767 0.000 2.136 22 E HA -0.508 3.759 4.350 -0.138 0.000 0.208 22 E C 2.226 178.562 176.600 -0.440 0.000 1.035 22 E CA 3.570 59.747 56.400 -0.372 0.000 0.838 22 E CB -0.668 29.010 29.700 -0.036 0.000 0.748 22 E HN 0.256 8.279 8.360 -0.562 0.000 0.459 23 E N -2.077 117.877 120.200 -0.410 0.000 2.058 23 E HA -0.343 3.690 4.350 -0.528 0.000 0.194 23 E C 2.331 178.807 176.600 -0.207 0.000 0.997 23 E CA 2.848 59.048 56.400 -0.332 0.000 0.801 23 E CB -0.799 28.801 29.700 -0.167 0.000 0.746 23 E HN -0.108 8.057 8.360 -0.322 0.001 0.450 24 Q N -0.371 119.254 119.800 -0.291 0.000 2.014 24 Q HA -0.374 3.896 4.340 -0.117 0.000 0.207 24 Q C 2.512 178.475 176.000 -0.061 0.000 0.993 24 Q CA 3.376 59.052 55.803 -0.212 0.000 0.850 24 Q CB -0.022 28.519 28.738 -0.329 0.000 0.916 24 Q HN -0.366 7.587 8.270 -0.395 0.081 0.417 25 W N -2.137 119.133 121.300 -0.050 0.000 2.325 25 W HA -0.314 4.317 4.660 -0.048 0.000 0.299 25 W C 2.368 178.854 176.519 -0.055 0.000 1.215 25 W CA 1.259 58.574 57.345 -0.049 0.000 1.244 25 W CB -0.938 28.499 29.460 -0.038 0.000 1.140 25 W HN -0.263 7.565 8.180 -0.586 0.000 0.523 26 Y N 0.343 120.627 120.300 -0.028 0.000 2.128 26 Y HA -0.533 3.981 4.550 -0.060 0.000 0.284 26 Y C 1.679 177.545 175.900 -0.056 0.000 1.154 26 Y CA 3.835 61.858 58.100 -0.128 0.000 1.149 26 Y CB -0.357 37.838 38.460 -0.442 0.000 0.976 26 Y HN -0.131 8.119 8.280 0.095 0.087 0.505 27 L N -2.091 119.088 121.223 -0.073 0.000 1.971 27 L HA -0.620 3.600 4.340 -0.201 0.000 0.215 27 L C 1.977 178.768 176.870 -0.131 0.000 1.072 27 L CA 3.310 58.077 54.840 -0.122 0.000 0.758 27 L CB -0.728 41.317 42.059 -0.025 0.000 0.889 27 L HN -0.209 8.049 8.230 0.047 0.000 0.433 28 E N -1.932 118.239 120.200 -0.049 0.000 2.301 28 E HA -0.366 3.966 4.350 -0.030 0.000 0.202 28 E C 2.312 178.867 176.600 -0.075 0.000 1.017 28 E CA 3.165 59.546 56.400 -0.032 0.000 0.831 28 E CB -0.391 29.324 29.700 0.026 0.000 0.742 28 E HN -0.587 7.772 8.360 -0.003 0.000 0.491 29 I N -2.307 118.181 120.570 -0.137 0.000 2.364 29 I HA -0.292 3.887 4.170 -0.102 -0.070 0.241 29 I C 1.752 177.744 176.117 -0.208 0.000 1.082 29 I CA 2.933 64.136 61.300 -0.161 0.000 1.401 29 I CB 0.851 38.746 38.000 -0.175 0.000 1.126 29 I HN -0.447 7.476 8.210 -0.166 0.186 0.429 30 V N -3.181 116.516 119.914 -0.361 0.000 3.026 30 V HA -0.466 3.514 4.120 -0.234 0.000 0.265 30 V C 0.548 176.551 176.094 -0.152 0.000 1.121 30 V CA 3.525 65.649 62.300 -0.295 0.000 1.142 30 V CB -0.319 31.254 31.823 -0.417 0.000 0.730 30 V HN -0.285 7.579 8.190 -0.542 0.000 0.503 31 D N -0.173 120.150 120.400 -0.129 0.000 2.431 31 D HA 0.018 4.621 4.640 -0.061 0.000 0.235 31 D C 0.751 177.017 176.300 -0.058 0.000 0.980 31 D CA 1.866 55.822 54.000 -0.074 0.000 0.912 31 D CB 1.293 42.058 40.800 -0.058 0.000 1.056 31 D HN 0.156 8.364 8.370 -0.154 0.069 0.494 32 K N -2.871 117.492 120.400 -0.062 0.000 2.273 32 K HA 0.133 4.430 4.320 -0.038 0.000 0.206 32 K C 0.870 177.441 176.600 -0.049 0.000 1.072 32 K CA 0.111 56.370 56.287 -0.046 0.000 0.953 32 K CB 1.750 34.226 32.500 -0.039 0.000 1.043 32 K HN -0.539 7.556 8.250 -0.077 0.108 0.477 33 G N -1.493 107.269 108.800 -0.062 0.000 2.485 33 G HA2 -0.172 3.814 3.960 -0.064 0.000 0.181 33 G HA3 -0.172 3.762 3.960 -0.043 0.000 0.181 33 G C -1.622 173.247 174.900 -0.051 0.000 0.999 33 G CA -0.006 45.061 45.100 -0.056 0.000 0.721 33 G HN -0.256 7.922 8.290 -0.074 0.068 0.486 34 S N -1.386 114.283 115.700 -0.052 0.000 2.596 34 S HA 0.431 4.939 4.470 -0.045 -0.065 0.270 34 S C -1.948 172.622 174.600 -0.050 0.000 1.155 34 S CA -0.967 57.203 58.200 -0.049 0.000 0.827 34 S CB 3.477 66.648 63.200 -0.048 0.000 1.130 34 S HN -0.877 7.402 8.310 -0.052 0.000 0.467 35 V N 0.343 120.221 119.914 -0.060 0.000 2.735 35 V HA 0.376 4.473 4.120 -0.039 0.000 0.310 35 V C -1.941 174.078 176.094 -0.125 0.000 1.061 35 V CA -2.138 60.122 62.300 -0.067 0.000 0.913 35 V CB 3.881 35.678 31.823 -0.045 0.000 1.005 35 V HN 0.398 8.547 8.190 -0.067 0.000 0.428 36 S N 4.744 120.371 115.700 -0.122 0.000 2.693 36 S HA 0.237 4.606 4.470 -0.168 0.000 0.276 36 S C -1.171 173.288 174.600 -0.236 0.000 1.192 36 S CA -1.313 56.795 58.200 -0.154 0.000 0.994 36 S CB 0.984 64.128 63.200 -0.093 0.000 1.012 36 S HN -0.015 8.249 8.310 -0.077 0.000 0.550 37 C N 4.396 123.554 119.300 -0.237 0.000 2.394 37 C HA 0.425 4.671 4.460 -0.356 0.000 0.362 37 C C -0.227 174.673 174.990 -0.151 0.000 1.268 37 C CA -3.512 55.353 59.018 -0.254 0.000 1.828 37 C CB 0.126 27.723 27.740 -0.239 0.000 2.442 37 C HN 0.342 8.448 8.230 -0.206 0.000 0.549 38 P HA -0.010 4.416 4.420 0.010 0.000 0.230 38 P C -0.790 176.508 177.300 -0.003 0.000 1.158 38 P CA 1.699 64.785 63.100 -0.024 0.000 0.769 38 P CB 0.046 31.787 31.700 0.069 0.000 0.807 39 T N -0.252 114.289 114.554 -0.022 0.000 2.818 39 T HA -0.132 4.220 4.350 0.004 0.000 0.246 39 T C 1.213 175.914 174.700 0.002 0.000 1.036 39 T CA 3.694 65.794 62.100 -0.000 0.000 1.160 39 T CB 0.512 69.387 68.868 0.012 0.000 0.869 39 T HN -0.369 7.772 8.240 -0.054 0.067 0.419 40 C N -1.768 117.539 119.300 0.011 0.000 2.507 40 C HA 0.227 4.693 4.460 0.010 0.000 0.280 40 C C 0.106 175.092 174.990 -0.008 0.000 1.345 40 C CA -0.039 58.987 59.018 0.013 0.000 1.736 40 C CB 1.069 28.837 27.740 0.047 0.000 2.060 40 C HN -0.197 8.045 8.230 0.021 0.000 0.498 41 Q N -1.677 118.104 119.800 -0.031 0.000 2.478 41 Q HA -0.399 4.015 4.340 -0.062 -0.111 0.286 41 Q C -1.166 174.812 176.000 -0.037 0.000 1.299 41 Q CA 0.880 56.659 55.803 -0.040 0.000 0.826 41 Q CB -2.916 25.811 28.738 -0.019 0.000 1.199 41 Q HN 0.380 8.550 8.270 -0.044 0.074 0.451 42 A N -2.790 120.003 122.820 -0.045 0.000 1.977 42 A HA 0.270 4.572 4.320 -0.030 0.000 0.197 42 A C -0.983 176.566 177.584 -0.058 0.000 1.554 42 A CA 0.386 52.401 52.037 -0.036 0.000 1.037 42 A CB 2.160 21.152 19.000 -0.013 0.000 1.083 42 A HN -0.041 8.074 8.150 -0.057 0.000 0.471 43 V N -1.995 117.860 119.914 -0.098 0.000 2.588 43 V HA 0.409 4.471 4.120 -0.097 0.000 0.304 43 V C -0.948 175.008 176.094 -0.230 0.000 1.042 43 V CA -1.710 60.509 62.300 -0.135 0.000 0.877 43 V CB 1.489 33.246 31.823 -0.111 0.000 0.996 43 V HN -0.638 7.487 8.190 -0.108 0.000 0.425 44 G N 3.713 112.404 108.800 -0.182 0.000 2.938 44 G HA2 0.576 4.355 3.960 -0.271 0.000 0.258 44 G HA3 0.576 4.551 3.960 -0.152 -0.106 0.258 44 G C -1.614 173.181 174.900 -0.174 0.000 1.356 44 G CA -1.005 43.975 45.100 -0.200 0.000 1.052 44 G HN -0.050 8.162 8.290 -0.130 0.000 0.550 45 R N -2.911 117.504 120.500 -0.143 0.000 2.855 45 R HA 0.311 4.602 4.340 -0.082 0.000 0.266 45 R C 0.109 176.374 176.300 -0.059 0.000 1.034 45 R CA -1.877 54.166 56.100 -0.095 0.000 0.944 45 R CB 3.027 33.270 30.300 -0.094 0.000 1.219 45 R HN 0.308 8.490 8.270 -0.145 0.000 0.474 46 K N -1.393 118.987 120.400 -0.033 0.000 2.209 46 K HA -0.147 4.159 4.320 -0.025 0.000 0.204 46 K C 0.222 176.820 176.600 -0.003 0.000 1.048 46 K CA 2.600 58.876 56.287 -0.017 0.000 0.940 46 K CB 0.145 32.643 32.500 -0.004 0.000 0.729 46 K HN 0.304 8.537 8.250 -0.029 0.000 0.451 47 T N -9.338 105.220 114.554 0.007 0.000 2.665 47 T HA 0.132 4.510 4.350 0.046 0.000 0.303 47 T C -0.213 174.515 174.700 0.046 0.000 1.334 47 T CA -1.684 60.444 62.100 0.048 0.000 1.011 47 T CB 2.705 71.628 68.868 0.091 0.000 1.573 47 T HN -0.905 7.301 8.240 -0.005 0.031 0.492 48 I N 1.283 121.922 120.570 0.114 0.000 2.162 48 I HA -0.382 3.808 4.170 0.034 0.000 0.238 48 I C 1.474 177.642 176.117 0.085 0.000 1.076 48 I CA 4.053 65.422 61.300 0.115 0.000 1.353 48 I CB -0.154 37.998 38.000 0.253 0.000 1.063 48 I HN 0.450 8.762 8.210 0.171 0.000 0.408 49 E N -0.197 120.074 120.200 0.118 0.000 2.149 49 E HA -0.525 3.885 4.350 0.101 0.000 0.215 49 E C 2.501 179.133 176.600 0.053 0.000 1.055 49 E CA 3.127 59.581 56.400 0.090 0.000 0.870 49 E CB -0.656 29.097 29.700 0.087 0.000 0.764 49 E HN 0.269 8.722 8.360 0.156 0.000 0.463 50 G N -2.224 106.598 108.800 0.037 0.000 2.421 50 G HA2 -0.249 3.728 3.960 0.029 0.000 0.216 50 G HA3 -0.249 3.718 3.960 0.012 0.000 0.216 50 G C 1.259 176.163 174.900 0.008 0.000 1.171 50 G CA 1.641 46.753 45.100 0.020 0.000 0.775 50 G HN 0.027 8.348 8.290 0.044 -0.004 0.543 51 L N 2.025 123.227 121.223 -0.036 0.000 1.989 51 L HA -0.363 3.921 4.340 -0.094 0.000 0.211 51 L C 1.479 178.322 176.870 -0.045 0.000 1.071 51 L CA 2.404 57.186 54.840 -0.096 0.000 0.749 51 L CB -0.207 41.715 42.059 -0.229 0.000 0.890 51 L HN -0.893 7.242 8.230 -0.034 0.075 0.431 52 K N -1.602 118.773 120.400 -0.041 0.000 2.071 52 K HA -0.575 3.723 4.320 -0.036 0.000 0.217 52 K C 2.216 178.828 176.600 0.021 0.000 1.054 52 K CA 3.808 60.093 56.287 -0.002 0.000 0.937 52 K CB -0.531 32.002 32.500 0.055 0.000 0.719 52 K HN 0.292 8.415 8.250 -0.032 0.108 0.454 53 K N -3.038 117.382 120.400 0.034 0.000 2.103 53 K HA -0.298 4.034 4.320 0.020 0.000 0.207 53 K C 2.148 178.766 176.600 0.031 0.000 1.048 53 K CA 2.369 58.674 56.287 0.030 0.000 0.930 53 K CB -0.365 32.154 32.500 0.031 0.000 0.716 53 K HN -0.602 7.674 8.250 0.034 -0.005 0.444 54 H N -1.039 118.002 119.070 -0.049 0.000 2.299 54 H HA -0.230 4.301 4.556 -0.041 0.000 0.302 54 H C 2.094 177.385 175.328 -0.061 0.000 1.078 54 H CA 3.658 59.673 56.048 -0.056 0.000 1.323 54 H CB 0.366 30.083 29.762 -0.074 0.000 1.381 54 H HN -0.162 8.061 8.280 0.128 0.134 0.498 55 M N -1.461 118.208 119.600 0.114 0.000 2.374 55 M HA -0.182 4.337 4.480 0.065 0.000 0.264 55 M C 2.141 178.432 176.300 -0.016 0.000 1.067 55 M CA 3.779 59.102 55.300 0.038 0.000 1.103 55 M CB -0.190 32.397 32.600 -0.022 0.000 1.402 55 M HN 0.213 8.577 8.290 0.123 0.000 0.444 56 E N -0.435 119.757 120.200 -0.014 0.000 2.273 56 E HA -0.337 4.016 4.350 0.005 0.000 0.198 56 E C 1.316 177.897 176.600 -0.031 0.000 1.002 56 E CA 2.650 59.043 56.400 -0.011 0.000 0.828 56 E CB -0.181 29.518 29.700 -0.002 0.000 0.747 56 E HN 0.355 8.579 8.360 -0.002 0.134 0.491 57 N N -4.828 113.829 118.700 -0.072 0.000 2.474 57 N HA 0.049 4.759 4.740 -0.050 0.000 0.224 57 N C 0.607 176.055 175.510 -0.103 0.000 1.092 57 N CA 1.023 54.023 53.050 -0.082 0.000 0.844 57 N CB 0.975 39.403 38.487 -0.099 0.000 1.381 57 N HN -0.609 7.556 8.380 -0.102 0.154 0.458 58 C N 0.458 119.653 119.300 -0.175 0.000 2.413 58 C HA -0.214 4.157 4.460 -0.149 0.000 0.277 58 C C 0.557 175.514 174.990 -0.055 0.000 1.265 58 C CA 0.898 59.822 59.018 -0.155 0.000 1.752 58 C CB -0.115 27.481 27.740 -0.240 0.000 1.998 58 C HN 0.001 8.090 8.230 -0.236 0.000 0.489 59 K N 1.022 121.402 120.400 -0.034 0.000 2.036 59 K HA -0.334 3.983 4.320 -0.006 0.000 0.246 59 K C -0.526 176.064 176.600 -0.016 0.000 1.189 59 K CA 1.598 57.877 56.287 -0.012 0.000 1.255 59 K CB -1.964 30.536 32.500 0.001 0.000 0.909 59 K HN -0.323 7.769 8.250 -0.041 0.133 0.382 60 Q N 1.290 121.077 119.800 -0.022 0.000 2.418 60 Q HA 0.168 4.500 4.340 -0.013 0.000 0.276 60 Q C -0.584 175.372 176.000 -0.072 0.000 1.081 60 Q CA -0.904 54.884 55.803 -0.026 0.000 0.864 60 Q CB 2.833 31.565 28.738 -0.009 0.000 1.384 60 Q HN -0.200 8.057 8.270 -0.022 0.000 0.467 61 E N 1.075 121.202 120.200 -0.122 0.000 2.151 61 E HA 0.149 4.352 4.350 -0.245 0.000 0.275 61 E C -1.415 174.811 176.600 -0.624 0.000 0.936 61 E CA -0.795 55.417 56.400 -0.313 0.000 0.777 61 E CB 0.946 30.460 29.700 -0.309 0.000 1.108 61 E HN 0.237 8.562 8.360 -0.058 0.000 0.401 62 M N 3.035 122.295 119.600 -0.565 0.000 2.359 62 M HA 0.117 4.372 4.480 -0.375 0.000 0.322 62 M C -0.324 175.504 176.300 -0.786 0.000 1.166 62 M CA -0.431 54.564 55.300 -0.509 0.000 1.067 62 M CB 1.241 33.733 32.600 -0.180 0.000 1.523 62 M HN 0.204 8.261 8.290 -0.388 0.000 0.467 63 F N 0.056 120.016 119.950 0.017 0.000 2.620 63 F HA 0.384 4.917 4.527 0.009 0.000 0.320 63 F C -1.003 174.798 175.800 0.002 0.000 1.069 63 F CA -0.863 57.142 58.000 0.009 0.000 0.953 63 F CB 3.519 42.525 39.000 0.009 0.000 1.322 63 F HN 0.244 8.620 8.300 0.128 0.000 0.479 64 T N 2.082 116.732 114.554 0.159 0.000 3.548 64 T HA 0.328 4.956 4.350 0.101 -0.217 0.329 64 T C -0.963 173.687 174.700 -0.085 0.000 0.960 64 T CA -0.251 61.885 62.100 0.059 0.000 1.041 64 T CB 1.562 70.452 68.868 0.037 0.000 1.065 64 T HN 0.030 8.367 8.240 0.162 0.000 0.459 65 C N 7.705 127.006 119.300 0.002 0.000 2.796 65 C HA -0.138 4.197 4.460 -0.208 0.000 0.394 65 C C 0.704 175.594 174.990 -0.168 0.000 1.276 65 C CA 0.074 59.060 59.018 -0.054 0.000 2.038 65 C CB 1.083 29.014 27.740 0.317 0.000 2.709 65 C HN 0.332 8.637 8.230 0.126 0.000 0.709 66 H N 2.321 121.481 119.070 0.150 0.000 2.481 66 H HA -0.056 4.532 4.556 0.053 0.000 0.291 66 H C 1.041 176.371 175.328 0.004 0.000 1.009 66 H CA 1.511 57.595 56.048 0.060 0.000 1.282 66 H CB 0.889 30.660 29.762 0.015 0.000 1.457 66 H HN 0.455 8.736 8.280 0.001 0.000 0.525 67 H N -0.757 118.310 119.070 -0.005 0.000 2.252 67 H HA -0.252 4.188 4.556 -0.193 0.000 0.292 67 H C 1.133 176.354 175.328 -0.178 0.000 1.082 67 H CA 2.540 58.426 56.048 -0.270 0.000 1.229 67 H CB 0.514 29.711 29.762 -0.942 0.000 1.353 67 H HN -0.020 8.458 8.280 0.329 0.000 0.488 68 C N -5.202 114.157 119.300 0.097 0.000 2.464 68 C HA 0.264 4.780 4.460 0.093 0.000 0.348 68 C C 0.907 175.957 174.990 0.100 0.000 1.367 68 C CA -0.105 58.995 59.018 0.137 0.000 2.012 68 C CB 2.493 30.386 27.740 0.254 0.000 2.434 68 C HN -0.229 8.127 8.230 0.209 0.000 0.536 69 G N 2.250 111.119 108.800 0.115 0.000 2.186 69 G HA2 -0.298 3.972 3.960 0.067 0.000 0.130 69 G HA3 -0.298 3.697 3.960 0.059 0.000 0.130 69 G C -0.983 173.947 174.900 0.050 0.000 1.031 69 G CA -0.406 44.738 45.100 0.072 0.000 0.697 69 G HN -0.390 8.006 8.290 0.178 0.000 0.494 70 K N -0.451 119.974 120.400 0.042 0.000 2.276 70 K HA -0.056 4.239 4.320 -0.041 0.000 0.259 70 K C -1.339 175.292 176.600 0.051 0.000 1.001 70 K CA 0.220 56.489 56.287 -0.030 0.000 0.927 70 K CB 1.001 33.320 32.500 -0.303 0.000 0.969 70 K HN -0.394 7.912 8.250 0.094 0.000 0.490 71 Q N 1.521 121.344 119.800 0.039 0.000 2.337 71 Q HA 0.289 4.826 4.340 0.113 -0.129 0.264 71 Q C -1.418 174.632 176.000 0.083 0.000 1.007 71 Q CA -1.062 54.787 55.803 0.077 0.000 0.727 71 Q CB 1.383 30.154 28.738 0.054 0.000 1.256 71 Q HN 0.190 8.463 8.270 0.004 0.000 0.467 72 L N 2.874 124.175 121.223 0.130 0.000 2.381 72 L HA 0.316 4.707 4.340 0.085 0.000 0.268 72 L C 0.006 176.975 176.870 0.165 0.000 0.997 72 L CA -1.407 53.503 54.840 0.117 0.000 0.818 72 L CB 2.261 44.385 42.059 0.109 0.000 1.310 72 L HN 0.232 8.565 8.230 0.172 0.000 0.416 73 R N 2.176 122.752 120.500 0.128 0.000 2.070 73 R HA -0.276 4.181 4.340 0.195 0.000 0.232 73 R C -0.464 175.943 176.300 0.179 0.000 1.138 73 R CA 2.161 58.355 56.100 0.156 0.000 0.936 73 R CB 0.279 30.634 30.300 0.091 0.000 0.839 73 R HN 0.419 8.742 8.270 0.089 0.000 0.429 74 S N -0.781 114.968 115.700 0.082 0.000 2.443 74 S HA -0.042 4.449 4.470 0.035 0.000 0.284 74 S C 0.397 174.949 174.600 -0.079 0.000 1.206 74 S CA -0.469 57.741 58.200 0.017 0.000 1.074 74 S CB 0.238 63.437 63.200 -0.002 0.000 0.963 74 S HN -0.245 8.103 8.310 0.065 0.000 0.501 75 L N 8.843 129.910 121.223 -0.260 0.000 2.012 75 L HA -0.323 3.635 4.340 -0.637 0.000 0.210 75 L C 1.281 177.995 176.870 -0.260 0.000 1.073 75 L CA 3.382 57.900 54.840 -0.536 0.000 0.748 75 L CB -0.586 40.943 42.059 -0.885 0.000 0.891 75 L HN 0.639 8.747 8.230 -0.204 0.000 0.431 76 A N -1.153 121.570 122.820 -0.162 0.000 1.859 76 A HA -0.330 3.940 4.320 -0.083 0.000 0.218 76 A C 2.134 179.695 177.584 -0.038 0.000 1.209 76 A CA 3.397 55.382 52.037 -0.085 0.000 0.639 76 A CB -1.664 17.298 19.000 -0.063 0.000 0.835 76 A HN 0.249 8.306 8.150 -0.156 0.000 0.450 77 G N -2.711 106.069 108.800 -0.034 0.000 2.513 77 G HA2 -0.342 3.604 3.960 -0.023 0.000 0.219 77 G HA3 -0.342 3.619 3.960 0.002 0.000 0.219 77 G C 1.474 176.422 174.900 0.081 0.000 1.160 77 G CA 1.822 46.926 45.100 0.006 0.000 0.767 77 G HN 0.017 8.278 8.290 -0.048 0.000 0.571 78 M N 2.696 122.328 119.600 0.053 0.000 2.066 78 M HA -0.340 4.386 4.480 0.411 0.000 0.259 78 M C 2.469 178.655 176.300 -0.190 0.000 1.074 78 M CA 3.039 58.404 55.300 0.108 0.000 1.114 78 M CB 0.159 32.807 32.600 0.080 0.000 1.306 78 M HN -0.605 7.681 8.290 -0.001 0.003 0.411 79 K N -2.259 118.036 120.400 -0.175 0.000 2.304 79 K HA -0.467 3.697 4.320 -0.259 0.000 0.204 79 K C 2.545 179.051 176.600 -0.157 0.000 1.044 79 K CA 3.092 59.263 56.287 -0.193 0.000 0.932 79 K CB -0.521 31.904 32.500 -0.125 0.000 0.735 79 K HN 0.272 8.432 8.250 -0.151 0.000 0.468 80 Y N -0.958 119.233 120.300 -0.182 0.000 2.397 80 Y HA -0.302 4.179 4.550 -0.116 0.000 0.292 80 Y C 0.898 176.731 175.900 -0.111 0.000 1.115 80 Y CA 2.594 60.622 58.100 -0.120 0.000 1.208 80 Y CB 0.571 38.991 38.460 -0.066 0.000 1.046 80 Y HN -0.392 7.744 8.280 0.066 0.183 0.552 81 H N -1.057 118.066 119.070 0.088 0.000 2.489 81 H HA -0.293 4.279 4.556 0.026 0.000 0.293 81 H C 2.078 177.299 175.328 -0.178 0.000 1.066 81 H CA 3.086 59.124 56.048 -0.016 0.000 1.305 81 H CB -0.043 29.717 29.762 -0.003 0.000 1.386 81 H HN 0.244 8.459 8.280 0.094 0.122 0.551 82 V N 1.260 120.907 119.914 -0.445 0.000 2.331 82 V HA -0.242 3.826 4.120 -0.086 0.000 0.242 82 V C 1.832 177.772 176.094 -0.257 0.000 1.034 82 V CA 3.104 65.244 62.300 -0.268 0.000 1.027 82 V CB -0.380 31.272 31.823 -0.284 0.000 0.667 82 V HN -0.577 7.199 8.190 -0.621 0.042 0.457 83 M N -2.943 116.475 119.600 -0.303 0.000 2.446 83 M HA -0.343 4.007 4.480 -0.217 0.000 0.263 83 M C 0.843 176.949 176.300 -0.323 0.000 1.066 83 M CA 2.983 58.103 55.300 -0.300 0.000 1.087 83 M CB -0.247 32.142 32.600 -0.353 0.000 1.406 83 M HN -0.676 7.415 8.290 -0.331 0.000 0.459 84 A N -2.042 120.568 122.820 -0.350 0.000 1.884 84 A HA -0.159 4.010 4.320 -0.252 0.000 0.212 84 A C 1.712 179.189 177.584 -0.178 0.000 1.265 84 A CA 1.855 53.738 52.037 -0.256 0.000 0.626 84 A CB 0.383 19.270 19.000 -0.188 0.000 0.943 84 A HN -0.457 7.425 8.150 -0.349 0.059 0.466 85 N N -2.075 116.488 118.700 -0.228 0.000 2.109 85 N HA -0.139 4.504 4.740 -0.161 0.000 0.188 85 N C 1.724 177.080 175.510 -0.257 0.000 1.034 85 N CA 2.374 55.257 53.050 -0.279 0.000 0.846 85 N CB 0.418 38.641 38.487 -0.440 0.000 1.010 85 N HN -0.290 7.951 8.380 -0.231 0.000 0.425 86 H N -0.928 118.086 119.070 -0.093 0.000 2.820 86 H HA 0.102 4.619 4.556 -0.064 0.000 0.291 86 H C -1.297 173.933 175.328 -0.163 0.000 1.412 86 H CA -2.028 53.921 56.048 -0.165 0.000 1.176 86 H CB -2.475 26.990 29.762 -0.494 0.000 1.467 86 H HN -0.247 7.602 8.280 -0.580 0.083 0.517 87 N N 1.019 119.693 118.700 -0.043 0.000 2.421 87 N HA -0.104 4.590 4.740 -0.077 0.000 0.260 87 N C -0.064 175.441 175.510 -0.009 0.000 1.173 87 N CA -0.398 52.620 53.050 -0.053 0.000 0.960 87 N CB -0.715 37.728 38.487 -0.072 0.000 1.273 87 N HN -0.547 7.700 8.380 -0.056 0.099 0.497 88 S N 4.670 120.372 115.700 0.004 0.000 2.252 88 S HA 0.130 4.615 4.470 0.025 0.000 0.180 88 S C -0.666 173.941 174.600 0.012 0.000 1.534 88 S CA -1.129 57.086 58.200 0.026 0.000 1.141 88 S CB -0.321 62.918 63.200 0.064 0.000 1.122 88 S HN -0.076 8.228 8.310 -0.010 0.000 0.475 89 L N 2.795 124.018 121.223 0.000 0.000 2.513 89 L HA 0.290 4.626 4.340 -0.008 0.000 0.272 89 L C -1.158 175.714 176.870 0.003 0.000 1.187 89 L CA -1.793 53.045 54.840 -0.004 0.000 0.895 89 L CB -0.822 41.232 42.059 -0.008 0.000 1.147 89 L HN -0.360 7.869 8.230 -0.003 0.000 0.483 90 P HA 0.137 4.562 4.420 0.009 0.000 0.268 90 P C -1.170 176.132 177.300 0.003 0.000 1.282 90 P CA 0.202 63.306 63.100 0.005 0.000 0.880 90 P CB 0.277 31.980 31.700 0.004 0.000 0.971 91 S N 2.445 118.147 115.700 0.004 0.000 3.608 91 S HA 0.074 4.546 4.470 0.002 0.000 0.234 91 S C -0.197 174.405 174.600 0.004 0.000 1.077 91 S CA 0.227 58.429 58.200 0.003 0.000 0.827 91 S CB 1.250 64.452 63.200 0.003 0.000 0.964 91 S HN 0.491 8.805 8.310 0.006 0.000 0.547 92 G N 0.323 109.126 108.800 0.005 0.000 2.649 92 G HA2 0.350 4.313 3.960 0.004 0.000 0.290 92 G HA3 0.350 4.313 3.960 0.004 0.000 0.290 92 G C -2.653 172.250 174.900 0.006 0.000 1.426 92 G CA -0.016 45.087 45.100 0.005 0.000 0.794 92 G HN -0.402 7.891 8.290 0.006 0.000 0.483 93 P HA 0.109 4.533 4.420 0.006 0.000 0.239 93 P C -1.512 175.792 177.300 0.006 0.000 1.184 93 P CA 0.626 63.729 63.100 0.005 0.000 0.760 93 P CB 0.381 32.084 31.700 0.004 0.000 0.884 94 S N -1.994 113.710 115.700 0.007 0.000 2.615 94 S HA 0.113 4.588 4.470 0.009 0.000 0.269 94 S C -0.380 174.225 174.600 0.007 0.000 1.161 94 S CA -0.865 57.339 58.200 0.007 0.000 0.817 94 S CB 2.482 65.685 63.200 0.006 0.000 1.131 94 S HN -0.597 7.613 8.310 0.006 0.104 0.467 95 S N 0.043 115.748 115.700 0.008 0.000 2.412 95 S HA 0.050 4.524 4.470 0.007 0.000 0.223 95 S C 0.843 175.446 174.600 0.006 0.000 1.048 95 S CA 0.981 59.185 58.200 0.007 0.000 0.954 95 S CB 0.004 63.209 63.200 0.009 0.000 0.840 95 S HN 0.256 8.571 8.310 0.008 0.000 0.503 96 G N 0.000 108.803 108.800 0.005 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 96 G CA 0.000 45.103 45.100 0.004 0.000 0.502 96 G HN 0.000 8.294 8.290 0.006 0.000 0.925