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 1uju_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPGL RELCIQKAPG ERLGISIRGG ARGHAGNPRD PTDEGIFISK DATA SEQUENCE VSPTGAAGRD GRLRVGLRLL EVNQQSLLGL THGEAVQLLR SVGDTLTVLV DATA SEQUENCE CDGFESGPSS G 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 2.233 117.935 115.700 0.003 0.000 2.545 2 S HA 0.126 4.598 4.470 0.003 0.000 0.275 2 S C -0.690 173.912 174.600 0.003 0.000 1.299 2 S CA -0.073 58.129 58.200 0.003 0.000 1.048 2 S CB 0.681 63.883 63.200 0.004 0.000 0.938 2 S HN -0.123 8.189 8.310 0.003 0.000 0.496 3 S N 4.132 119.834 115.700 0.003 0.000 2.546 3 S HA 0.235 4.708 4.470 0.004 0.000 0.272 3 S C -0.420 174.183 174.600 0.004 0.000 1.140 3 S CA -0.037 58.165 58.200 0.004 0.000 0.920 3 S CB 1.390 64.592 63.200 0.003 0.000 1.083 3 S HN 0.151 8.463 8.310 0.003 0.000 0.476 4 G N 4.137 112.940 108.800 0.004 0.000 2.621 4 G HA2 0.087 4.049 3.960 0.004 0.000 0.209 4 G HA3 0.087 4.050 3.960 0.006 0.000 0.209 4 G C 0.595 175.498 174.900 0.004 0.000 1.379 4 G CA 0.410 45.513 45.100 0.005 0.000 0.766 4 G HN 0.144 8.436 8.290 0.005 0.000 0.599 5 S N 1.299 117.001 115.700 0.005 0.000 2.335 5 S HA 0.030 4.502 4.470 0.003 0.000 0.216 5 S C 0.735 175.336 174.600 0.002 0.000 1.032 5 S CA 1.059 59.261 58.200 0.004 0.000 1.000 5 S CB 0.303 63.505 63.200 0.004 0.000 0.928 5 S HN -0.286 8.028 8.310 0.005 0.000 0.434 6 S N -0.535 115.167 115.700 0.002 0.000 3.748 6 S HA -0.135 4.336 4.470 0.002 0.000 0.329 6 S C -0.956 173.644 174.600 0.000 0.000 1.104 6 S CA 0.303 58.504 58.200 0.001 0.000 0.954 6 S CB -0.406 62.795 63.200 0.001 0.000 0.910 6 S HN -0.069 8.243 8.310 0.003 0.000 0.494 7 G N 0.388 109.188 108.800 0.000 0.000 2.732 7 G HA2 0.074 4.033 3.960 -0.002 0.000 0.296 7 G HA3 0.074 4.033 3.960 -0.002 0.000 0.296 7 G C -3.005 171.894 174.900 -0.002 0.000 1.448 7 G CA -0.409 44.690 45.100 -0.001 0.000 0.911 7 G HN -0.377 7.913 8.290 0.001 0.000 0.528 8 P HA 0.196 4.615 4.420 -0.002 0.000 0.272 8 P C -1.307 175.990 177.300 -0.006 0.000 1.230 8 P CA -0.492 62.606 63.100 -0.004 0.000 0.788 8 P CB 1.821 33.518 31.700 -0.005 0.000 0.949 9 G N 0.277 109.073 108.800 -0.006 0.000 2.414 9 G HA2 0.041 3.993 3.960 -0.013 0.000 0.198 9 G HA3 0.041 3.996 3.960 -0.008 0.000 0.198 9 G C -1.153 173.740 174.900 -0.012 0.000 1.399 9 G CA 0.289 45.383 45.100 -0.010 0.000 0.618 9 G HN 0.445 8.732 8.290 -0.004 0.000 1.054 10 L N -2.890 118.328 121.223 -0.008 0.000 2.851 10 L HA 0.404 4.877 4.340 -0.015 -0.142 0.237 10 L C -0.859 176.004 176.870 -0.011 0.000 1.257 10 L CA -0.466 54.369 54.840 -0.010 0.000 1.061 10 L CB -2.122 39.935 42.059 -0.002 0.000 1.372 10 L HN -0.484 7.744 8.230 -0.004 0.000 0.493 11 R N 0.175 120.668 120.500 -0.012 0.000 2.705 11 R HA 0.174 4.508 4.340 -0.010 0.000 0.246 11 R C -0.924 175.367 176.300 -0.015 0.000 1.142 11 R CA -2.315 53.778 56.100 -0.012 0.000 1.114 11 R CB 1.282 31.576 30.300 -0.009 0.000 1.256 11 R HN -0.401 7.760 8.270 -0.013 0.101 0.536 12 E N 0.656 120.848 120.200 -0.014 0.000 2.166 12 E HA -0.077 4.263 4.350 -0.018 0.000 0.279 12 E C -0.805 175.786 176.600 -0.015 0.000 1.095 12 E CA 0.247 56.638 56.400 -0.015 0.000 0.888 12 E CB -0.052 29.640 29.700 -0.013 0.000 1.041 12 E HN 0.211 8.564 8.360 -0.011 0.000 0.414 13 L N 5.102 126.314 121.223 -0.018 0.000 2.303 13 L HA 0.433 4.764 4.340 -0.014 0.000 0.266 13 L C -1.796 175.064 176.870 -0.017 0.000 1.011 13 L CA -1.278 53.552 54.840 -0.017 0.000 0.818 13 L CB 3.893 45.941 42.059 -0.019 0.000 1.326 13 L HN 0.219 8.437 8.230 -0.020 0.000 0.435 14 C N -2.821 116.469 119.300 -0.015 0.000 3.090 14 C HA 0.630 5.195 4.460 -0.017 -0.115 0.305 14 C C -1.709 173.273 174.990 -0.014 0.000 1.292 14 C CA -2.665 56.344 59.018 -0.015 0.000 1.482 14 C CB 3.990 31.723 27.740 -0.013 0.000 1.897 14 C HN 0.065 8.286 8.230 -0.014 0.000 0.469 15 I N 2.062 122.623 120.570 -0.013 0.000 2.411 15 I HA 0.174 4.470 4.170 -0.011 -0.132 0.284 15 I C -1.392 174.718 176.117 -0.010 0.000 1.012 15 I CA -0.853 60.440 61.300 -0.012 0.000 1.119 15 I CB 2.538 40.530 38.000 -0.013 0.000 1.261 15 I HN -0.117 8.084 8.210 -0.014 0.000 0.448 16 Q N 8.544 128.339 119.800 -0.009 0.000 2.307 16 Q HA 0.091 4.426 4.340 -0.008 0.000 0.259 16 Q C -0.580 175.416 176.000 -0.007 0.000 0.998 16 Q CA 0.274 56.073 55.803 -0.008 0.000 0.923 16 Q CB 0.430 29.164 28.738 -0.007 0.000 1.196 16 Q HN 0.599 8.864 8.270 -0.009 0.000 0.416 17 K N 2.292 122.688 120.400 -0.007 0.000 2.395 17 K HA 0.289 4.606 4.320 -0.005 0.000 0.245 17 K C -1.651 174.946 176.600 -0.006 0.000 1.017 17 K CA -1.965 54.319 56.287 -0.006 0.000 0.852 17 K CB 2.779 35.275 32.500 -0.007 0.000 1.311 17 K HN 0.572 8.818 8.250 -0.007 0.000 0.452 18 A N -0.127 122.690 122.820 -0.005 0.000 2.552 18 A HA -0.070 4.248 4.320 -0.004 0.000 0.241 18 A C -1.045 176.536 177.584 -0.005 0.000 1.103 18 A CA 0.085 52.119 52.037 -0.004 0.000 0.789 18 A CB -0.984 18.014 19.000 -0.004 0.000 1.050 18 A HN 0.349 8.496 8.150 -0.004 0.000 0.515 19 P HA -0.113 4.304 4.420 -0.005 0.000 0.239 19 P C -1.008 176.289 177.300 -0.005 0.000 1.184 19 P CA 0.703 63.800 63.100 -0.005 0.000 0.760 19 P CB 0.370 32.067 31.700 -0.004 0.000 0.884 20 G N -2.785 106.013 108.800 -0.005 0.000 5.648 20 G HA2 0.049 4.005 3.960 -0.005 0.000 0.192 20 G HA3 0.049 4.006 3.960 -0.004 0.000 0.192 20 G C -1.355 173.542 174.900 -0.005 0.000 0.694 20 G CA -0.541 44.556 45.100 -0.005 0.000 0.654 20 G HN -0.312 7.880 8.290 -0.004 0.095 0.324 21 E N 0.698 120.895 120.200 -0.005 0.000 2.204 21 E HA 0.154 4.501 4.350 -0.004 0.000 0.276 21 E C -0.861 175.736 176.600 -0.005 0.000 0.974 21 E CA -1.638 54.759 56.400 -0.004 0.000 0.815 21 E CB 2.096 31.794 29.700 -0.004 0.000 1.119 21 E HN -0.704 7.653 8.360 -0.005 0.000 0.393 22 R N 4.598 125.095 120.500 -0.005 0.000 2.267 22 R HA 0.081 4.416 4.340 -0.008 0.000 0.319 22 R C 0.772 177.069 176.300 -0.006 0.000 1.067 22 R CA -0.415 55.681 56.100 -0.006 0.000 0.936 22 R CB -0.093 30.204 30.300 -0.005 0.000 1.006 22 R HN 0.339 8.606 8.270 -0.004 0.000 0.452 23 L N 5.055 126.274 121.223 -0.008 0.000 2.058 23 L HA -0.404 3.931 4.340 -0.007 0.000 0.226 23 L C 1.000 177.868 176.870 -0.004 0.000 1.089 23 L CA 2.156 56.991 54.840 -0.007 0.000 0.799 23 L CB -0.374 41.678 42.059 -0.011 0.000 0.900 23 L HN 0.903 9.127 8.230 -0.010 0.000 0.442 24 G N -4.835 103.963 108.800 -0.003 0.000 2.248 24 G HA2 -0.291 3.670 3.960 0.003 0.000 0.252 24 G HA3 -0.291 3.670 3.960 0.002 0.000 0.252 24 G C -1.270 173.633 174.900 0.005 0.000 1.085 24 G CA 0.403 45.505 45.100 0.002 0.000 0.845 24 G HN 0.058 8.348 8.290 -0.005 -0.003 0.494 25 I N -7.214 113.358 120.570 0.004 0.000 2.957 25 I HA 0.403 4.582 4.170 0.015 0.000 0.310 25 I C -2.043 174.084 176.117 0.018 0.000 1.063 25 I CA -2.716 58.590 61.300 0.010 0.000 1.033 25 I CB 2.824 40.827 38.000 0.004 0.000 1.230 25 I HN -0.696 7.514 8.210 -0.001 0.000 0.447 26 S N 1.054 116.776 115.700 0.036 0.000 2.548 26 S HA 0.460 4.957 4.470 0.044 0.000 0.286 26 S C -1.680 172.976 174.600 0.092 0.000 1.098 26 S CA -1.037 57.199 58.200 0.060 0.000 0.930 26 S CB 2.594 65.838 63.200 0.073 0.000 1.070 26 S HN 0.639 8.893 8.310 0.038 0.079 0.480 27 I N -2.422 118.228 120.570 0.134 0.000 2.969 27 I HA 0.490 4.949 4.170 0.194 -0.173 0.307 27 I C -2.126 174.252 176.117 0.433 0.000 1.149 27 I CA -2.456 58.972 61.300 0.214 0.000 1.008 27 I CB 4.529 42.611 38.000 0.138 0.000 1.232 27 I HN -0.059 8.222 8.210 0.118 0.000 0.435 28 R N 0.380 121.103 120.500 0.372 0.000 2.575 28 R HA 0.648 5.027 4.340 0.065 0.000 0.293 28 R C -1.298 175.073 176.300 0.118 0.000 0.983 28 R CA -1.520 54.707 56.100 0.212 0.000 0.887 28 R CB 3.371 33.805 30.300 0.224 0.000 1.184 28 R HN 0.737 9.092 8.270 0.323 0.109 0.445 29 G N 1.762 110.399 108.800 -0.271 0.000 2.439 29 G HA2 0.016 3.910 3.960 -0.110 0.000 0.186 29 G HA3 0.016 4.167 3.960 0.113 -0.124 0.186 29 G C -2.207 172.591 174.900 -0.170 0.000 1.260 29 G CA 0.126 45.165 45.100 -0.101 0.000 1.020 29 G HN 0.165 7.898 8.290 -0.927 0.000 0.470 30 G N -2.099 106.716 108.800 0.025 0.000 2.592 30 G HA2 -0.296 3.751 3.960 0.094 0.000 0.685 30 G HA3 -0.296 3.706 3.960 0.031 -0.024 0.685 30 G C -1.307 173.597 174.900 0.007 0.000 1.278 30 G CA -0.470 44.656 45.100 0.043 0.000 0.822 30 G HN -0.588 7.745 8.290 0.071 0.000 0.652 31 A N 0.153 122.985 122.820 0.019 0.000 2.186 31 A HA -0.249 4.211 4.320 0.016 -0.131 0.219 31 A C 0.105 177.689 177.584 -0.000 0.000 1.159 31 A CA 2.319 54.363 52.037 0.012 0.000 0.680 31 A CB 0.047 19.054 19.000 0.013 0.000 0.787 31 A HN 0.208 8.376 8.150 0.030 0.000 0.467 32 R N -4.593 115.898 120.500 -0.015 0.000 2.562 32 R HA 0.012 4.343 4.340 -0.014 0.000 0.191 32 R C -0.200 176.059 176.300 -0.068 0.000 0.835 32 R CA -0.192 55.893 56.100 -0.026 0.000 1.036 32 R CB 0.886 31.178 30.300 -0.014 0.000 1.437 32 R HN -0.257 7.916 8.270 -0.017 0.086 0.654 33 G N -0.945 107.776 108.800 -0.131 0.000 2.614 33 G HA2 -0.280 3.518 3.960 -0.270 0.000 0.229 33 G HA3 -0.280 3.602 3.960 -0.471 -0.205 0.229 33 G C -0.818 173.898 174.900 -0.308 0.000 1.232 33 G CA 0.151 45.062 45.100 -0.315 0.000 0.857 33 G HN -0.243 7.990 8.290 -0.094 0.000 0.560 34 H N -2.535 116.502 119.070 -0.054 0.000 3.209 34 H HA -0.373 4.165 4.556 -0.030 0.000 0.297 34 H C -0.222 175.085 175.328 -0.034 0.000 0.936 34 H CA -0.547 55.476 56.048 -0.042 0.000 1.392 34 H CB -0.674 29.059 29.762 -0.048 0.000 1.349 34 H HN -0.157 7.847 8.280 -0.461 0.000 0.568 35 A N 4.311 127.188 122.820 0.096 0.000 2.558 35 A HA -0.318 4.212 4.320 0.045 -0.183 0.262 35 A C 0.572 178.209 177.584 0.089 0.000 1.049 35 A CA 0.734 52.810 52.037 0.064 0.000 0.804 35 A CB -0.354 18.667 19.000 0.035 0.000 0.957 35 A HN 0.253 8.454 8.150 0.085 0.000 0.520 36 G N 2.398 111.254 108.800 0.094 0.000 2.505 36 G HA2 -0.366 3.679 3.960 0.141 0.000 0.220 36 G HA3 -0.366 3.672 3.960 0.130 0.000 0.220 36 G C -0.021 174.834 174.900 -0.074 0.000 1.145 36 G CA 1.200 46.347 45.100 0.078 0.000 0.761 36 G HN 0.242 8.585 8.290 0.089 0.000 0.571 37 N N 0.699 119.353 118.700 -0.077 0.000 2.408 37 N HA 0.291 4.884 4.740 -0.245 0.000 0.257 37 N C -1.322 174.130 175.510 -0.097 0.000 1.064 37 N CA -3.850 49.115 53.050 -0.141 0.000 0.952 37 N CB 1.385 39.811 38.487 -0.101 0.000 1.093 37 N HN -0.697 7.793 8.380 -0.010 -0.115 0.490 38 P HA 0.043 4.418 4.420 -0.075 0.000 0.230 38 P C 0.002 177.256 177.300 -0.076 0.000 1.158 38 P CA 1.168 64.210 63.100 -0.097 0.000 0.769 38 P CB 0.326 31.953 31.700 -0.121 0.000 0.807 39 R N -0.087 120.365 120.500 -0.080 0.000 2.048 39 R HA -0.050 4.258 4.340 -0.055 0.000 0.224 39 R C -0.117 176.161 176.300 -0.038 0.000 1.163 39 R CA 1.598 57.663 56.100 -0.058 0.000 0.956 39 R CB 0.582 30.846 30.300 -0.061 0.000 0.849 39 R HN -0.492 7.908 8.270 -0.100 -0.190 0.435 40 D N -2.025 118.356 120.400 -0.032 0.000 2.308 40 D HA 0.299 4.930 4.640 -0.014 0.000 0.242 40 D C -1.371 174.924 176.300 -0.008 0.000 1.059 40 D CA -2.256 51.735 54.000 -0.015 0.000 0.830 40 D CB 1.977 42.773 40.800 -0.007 0.000 1.161 40 D HN -0.217 8.129 8.370 -0.041 0.000 0.494 41 P HA -0.006 4.417 4.420 0.005 0.000 0.230 41 P C -0.650 176.657 177.300 0.011 0.000 1.158 41 P CA 0.785 63.887 63.100 0.004 0.000 0.769 41 P CB 0.572 32.273 31.700 0.002 0.000 0.807 42 T N -6.017 108.543 114.554 0.011 0.000 3.393 42 T HA -0.148 4.211 4.350 0.016 0.000 0.248 42 T C -1.021 173.694 174.700 0.026 0.000 0.992 42 T CA -0.583 61.527 62.100 0.016 0.000 0.929 42 T CB -0.188 68.688 68.868 0.013 0.000 1.065 42 T HN -0.512 7.674 8.240 0.007 0.058 0.597 43 D N 0.420 120.838 120.400 0.032 0.000 2.481 43 D HA 0.151 4.826 4.640 0.059 0.000 0.246 43 D C -1.577 174.763 176.300 0.067 0.000 1.109 43 D CA -0.604 53.428 54.000 0.054 0.000 0.845 43 D CB 2.413 43.245 40.800 0.054 0.000 1.160 43 D HN -0.645 7.619 8.370 0.025 0.121 0.534 44 E N 5.492 125.736 120.200 0.074 0.000 2.499 44 E HA 0.169 4.549 4.350 0.051 0.000 0.199 44 E C -0.808 175.858 176.600 0.110 0.000 1.016 44 E CA -0.450 55.990 56.400 0.066 0.000 0.933 44 E CB 0.943 30.664 29.700 0.036 0.000 1.050 44 E HN 0.245 8.647 8.360 0.070 0.000 0.462 45 G N -0.944 107.974 108.800 0.197 0.000 2.720 45 G HA2 -0.186 3.842 3.960 0.113 0.000 0.237 45 G HA3 -0.186 4.091 3.960 0.528 0.000 0.237 45 G C -1.748 173.329 174.900 0.296 0.000 1.239 45 G CA -0.116 45.150 45.100 0.276 0.000 0.847 45 G HN -0.304 8.311 8.290 0.197 -0.206 0.593 46 I N 0.230 120.814 120.570 0.022 0.000 2.439 46 I HA 0.455 4.989 4.170 0.294 -0.188 0.285 46 I C -1.378 174.646 176.117 -0.155 0.000 1.021 46 I CA -0.844 60.507 61.300 0.085 0.000 1.091 46 I CB 1.968 39.993 38.000 0.042 0.000 1.242 46 I HN 0.096 8.157 8.210 -0.249 0.000 0.439 47 F N 4.693 124.734 119.950 0.151 0.000 2.576 47 F HA 0.472 5.059 4.527 0.100 0.000 0.313 47 F C -0.252 175.637 175.800 0.149 0.000 1.078 47 F CA -2.625 55.474 58.000 0.165 0.000 0.921 47 F CB 3.992 43.199 39.000 0.345 0.000 1.232 47 F HN 0.526 9.209 8.300 0.638 0.000 0.459 48 I N 2.788 123.498 120.570 0.234 0.000 2.826 48 I HA -0.288 4.100 4.170 0.142 -0.133 0.295 48 I C 0.416 176.656 176.117 0.204 0.000 1.213 48 I CA 2.092 63.485 61.300 0.155 0.000 1.436 48 I CB -0.098 37.936 38.000 0.057 0.000 1.348 48 I HN -0.141 8.164 8.210 0.159 0.000 0.570 49 S N 6.832 122.639 115.700 0.178 0.000 2.512 49 S HA 0.082 4.670 4.470 0.196 0.000 0.216 49 S C -0.640 174.030 174.600 0.117 0.000 1.006 49 S CA -0.255 58.046 58.200 0.168 0.000 0.915 49 S CB 1.561 64.863 63.200 0.171 0.000 0.824 49 S HN 0.169 8.451 8.310 0.160 0.124 0.497 50 K N -0.612 119.844 120.400 0.093 0.000 2.703 50 K HA 0.155 4.512 4.320 0.061 0.000 0.285 50 K C -3.334 173.294 176.600 0.047 0.000 1.014 50 K CA 0.466 56.792 56.287 0.065 0.000 0.858 50 K CB 2.160 34.697 32.500 0.061 0.000 1.467 50 K HN -0.719 7.589 8.250 0.097 0.000 0.383 51 V N 2.101 122.035 119.914 0.033 0.000 2.612 51 V HA 0.129 4.262 4.120 0.021 0.000 0.301 51 V C -1.520 174.584 176.094 0.017 0.000 1.059 51 V CA -0.838 61.475 62.300 0.022 0.000 0.886 51 V CB 3.160 34.991 31.823 0.013 0.000 1.007 51 V HN 0.185 8.394 8.190 0.033 0.000 0.426 52 S N 6.287 121.995 115.700 0.014 0.000 2.562 52 S HA 0.202 4.680 4.470 0.014 0.000 0.281 52 S C 0.338 174.943 174.600 0.008 0.000 1.333 52 S CA -1.343 56.864 58.200 0.012 0.000 1.052 52 S CB 1.592 64.798 63.200 0.010 0.000 0.884 52 S HN 0.502 8.820 8.310 0.014 0.000 0.506 53 P HA 0.004 4.427 4.420 0.005 0.000 0.217 53 P C -0.246 177.056 177.300 0.004 0.000 1.151 53 P CA 1.722 64.825 63.100 0.006 0.000 0.828 53 P CB 0.430 32.134 31.700 0.006 0.000 0.788 54 T N -5.586 108.970 114.554 0.004 0.000 3.129 54 T HA -0.014 4.337 4.350 0.002 0.000 0.251 54 T C 0.973 175.674 174.700 0.001 0.000 1.117 54 T CA -0.426 61.676 62.100 0.003 0.000 1.034 54 T CB -0.389 68.481 68.868 0.003 0.000 0.968 54 T HN -0.452 7.791 8.240 0.005 0.000 0.526 55 G N 0.478 109.279 108.800 0.002 0.000 2.476 55 G HA2 0.053 3.983 3.960 -0.000 0.000 0.269 55 G HA3 0.053 4.077 3.960 0.001 -0.063 0.269 55 G C -0.180 174.719 174.900 -0.002 0.000 1.195 55 G CA -1.310 43.791 45.100 0.000 0.000 0.843 55 G HN -0.928 7.163 8.290 0.003 0.201 0.545 56 A N 4.400 127.218 122.820 -0.003 0.000 1.958 56 A HA -0.403 3.914 4.320 -0.004 0.000 0.221 56 A C 1.389 178.970 177.584 -0.006 0.000 1.178 56 A CA 3.222 55.256 52.037 -0.005 0.000 0.642 56 A CB -0.183 18.812 19.000 -0.007 0.000 0.816 56 A HN 0.299 8.367 8.150 -0.004 0.081 0.453 57 A N -2.428 120.389 122.820 -0.006 0.000 1.832 57 A HA -0.231 4.084 4.320 -0.009 0.000 0.214 57 A C 2.061 179.642 177.584 -0.005 0.000 1.204 57 A CA 2.677 54.710 52.037 -0.007 0.000 0.606 57 A CB -0.913 18.083 19.000 -0.007 0.000 0.849 57 A HN -0.680 7.452 8.150 -0.005 0.015 0.445 58 G N -0.939 107.859 108.800 -0.002 0.000 2.597 58 G HA2 -0.452 3.508 3.960 0.000 0.000 0.222 58 G HA3 -0.452 3.739 3.960 0.002 -0.230 0.222 58 G C 1.259 176.158 174.900 -0.001 0.000 1.135 58 G CA 2.291 47.391 45.100 -0.000 0.000 0.759 58 G HN -0.020 8.269 8.290 -0.001 0.000 0.595 59 R N -1.716 118.783 120.500 -0.002 0.000 2.093 59 R HA -0.232 4.107 4.340 -0.001 0.000 0.224 59 R C 1.150 177.448 176.300 -0.004 0.000 1.101 59 R CA 2.125 58.224 56.100 -0.002 0.000 0.979 59 R CB -0.221 30.078 30.300 -0.002 0.000 0.877 59 R HN -0.428 7.832 8.270 -0.002 0.009 0.441 60 D N -0.580 119.817 120.400 -0.005 0.000 2.177 60 D HA -0.306 4.330 4.640 -0.006 0.000 0.189 60 D C 1.288 177.584 176.300 -0.007 0.000 1.002 60 D CA 2.281 56.277 54.000 -0.006 0.000 0.845 60 D CB 0.049 40.844 40.800 -0.009 0.000 0.960 60 D HN -0.768 7.507 8.370 -0.005 0.091 0.447 61 G N -2.990 105.806 108.800 -0.007 0.000 2.211 61 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.201 61 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.201 61 G C 0.158 175.052 174.900 -0.010 0.000 0.997 61 G CA -0.036 45.059 45.100 -0.007 0.000 0.652 61 G HN -0.237 8.048 8.290 -0.008 0.000 0.500 62 R N -1.884 118.608 120.500 -0.013 0.000 2.279 62 R HA 0.203 4.534 4.340 -0.016 0.000 0.195 62 R C -0.892 175.395 176.300 -0.022 0.000 0.905 62 R CA -0.272 55.818 56.100 -0.017 0.000 1.044 62 R CB 0.776 31.066 30.300 -0.016 0.000 1.056 62 R HN -0.683 7.659 8.270 -0.012 -0.080 0.535 63 L N 1.323 122.534 121.223 -0.020 0.000 2.276 63 L HA 0.102 4.423 4.340 -0.031 0.000 0.286 63 L C -1.594 175.263 176.870 -0.022 0.000 1.061 63 L CA -0.512 54.314 54.840 -0.023 0.000 0.807 63 L CB 0.450 42.498 42.059 -0.018 0.000 1.177 63 L HN -0.165 8.055 8.230 -0.016 0.000 0.429 64 R N 1.794 122.275 120.500 -0.032 0.000 2.831 64 R HA 0.294 4.626 4.340 -0.014 0.000 0.266 64 R C -1.562 174.717 176.300 -0.035 0.000 1.051 64 R CA -1.722 54.361 56.100 -0.028 0.000 0.943 64 R CB 3.470 33.750 30.300 -0.033 0.000 1.228 64 R HN 0.091 8.335 8.270 -0.043 0.000 0.467 65 V N -0.214 119.691 119.914 -0.016 0.000 2.326 65 V HA -0.043 4.088 4.120 0.018 0.000 0.249 65 V C -0.767 175.296 176.094 -0.052 0.000 1.114 65 V CA -0.196 62.108 62.300 0.006 0.000 1.028 65 V CB -2.464 29.390 31.823 0.052 0.000 1.170 65 V HN 0.475 8.662 8.190 -0.005 0.000 0.494 66 G N 4.081 112.757 108.800 -0.208 0.000 3.578 66 G HA2 -0.078 3.188 3.960 -1.156 0.000 0.220 66 G HA3 -0.078 3.659 3.960 -0.732 -0.215 0.220 66 G C -1.704 172.686 174.900 -0.850 0.000 0.933 66 G CA 0.389 44.998 45.100 -0.818 0.000 0.847 66 G HN -0.447 7.763 8.290 -0.133 0.000 0.612 67 L N 1.740 122.765 121.223 -0.330 0.000 2.369 67 L HA 0.080 4.468 4.340 -0.213 -0.176 0.279 67 L C -0.382 176.423 176.870 -0.108 0.000 1.108 67 L CA -0.274 54.451 54.840 -0.193 0.000 0.852 67 L CB -0.220 41.770 42.059 -0.115 0.000 1.169 67 L HN -1.022 7.076 8.230 -0.220 0.000 0.452 68 R N 5.150 125.609 120.500 -0.068 0.000 2.421 68 R HA -0.134 3.953 4.340 -0.421 0.000 0.305 68 R C -1.179 174.954 176.300 -0.279 0.000 1.039 68 R CA -0.003 55.924 56.100 -0.289 0.000 1.003 68 R CB 0.558 30.651 30.300 -0.345 0.000 0.959 68 R HN -0.190 8.059 8.270 -0.036 0.000 0.427 69 L N 6.870 127.913 121.223 -0.299 0.000 2.485 69 L HA -0.011 4.251 4.340 -0.130 0.000 0.279 69 L C -1.189 175.569 176.870 -0.187 0.000 1.124 69 L CA 0.000 54.731 54.840 -0.182 0.000 0.888 69 L CB -1.119 40.864 42.059 -0.126 0.000 1.217 69 L HN -0.052 7.959 8.230 -0.365 0.000 0.464 70 L N 2.285 123.429 121.223 -0.131 0.000 2.084 70 L HA -0.066 4.202 4.340 -0.121 0.000 0.202 70 L C -0.252 176.574 176.870 -0.074 0.000 1.074 70 L CA 0.777 55.556 54.840 -0.101 0.000 0.757 70 L CB 0.867 42.883 42.059 -0.072 0.000 0.918 70 L HN -0.012 8.152 8.230 -0.109 0.000 0.444 71 E N -6.334 113.830 120.200 -0.061 0.000 2.347 71 E HA 0.190 4.511 4.350 -0.047 0.000 0.285 71 E C -2.016 174.559 176.600 -0.042 0.000 0.925 71 E CA -1.072 55.300 56.400 -0.046 0.000 0.779 71 E CB 3.574 33.252 29.700 -0.036 0.000 1.233 71 E HN -0.584 7.739 8.360 -0.062 0.000 0.414 72 V N 3.093 122.984 119.914 -0.038 0.000 2.328 72 V HA -0.030 4.176 4.120 -0.034 -0.107 0.278 72 V C -0.137 175.940 176.094 -0.027 0.000 1.021 72 V CA -0.533 61.746 62.300 -0.034 0.000 0.838 72 V CB 0.374 32.176 31.823 -0.036 0.000 0.999 72 V HN -0.154 8.013 8.190 -0.038 0.000 0.447 73 N N 7.677 126.362 118.700 -0.024 0.000 2.758 73 N HA -0.344 4.385 4.740 -0.019 0.000 0.248 73 N C -0.414 175.084 175.510 -0.019 0.000 1.076 73 N CA 1.227 54.265 53.050 -0.020 0.000 0.696 73 N CB -1.009 37.467 38.487 -0.019 0.000 0.979 73 N HN 0.861 9.097 8.380 -0.025 0.130 0.550 74 Q N -9.081 110.708 119.800 -0.020 0.000 2.494 74 Q HA -0.561 3.767 4.340 -0.019 0.000 0.272 74 Q C -1.896 174.094 176.000 -0.018 0.000 1.145 74 Q CA 1.928 57.721 55.803 -0.018 0.000 0.943 74 Q CB -1.693 27.037 28.738 -0.015 0.000 1.338 74 Q HN 0.086 8.343 8.270 -0.022 0.000 0.492 75 Q N -3.135 116.653 119.800 -0.021 0.000 2.558 75 Q HA 0.273 4.602 4.340 -0.018 0.000 0.252 75 Q C -0.929 175.057 176.000 -0.025 0.000 1.015 75 Q CA -1.806 53.984 55.803 -0.021 0.000 0.720 75 Q CB 1.227 29.952 28.738 -0.021 0.000 1.215 75 Q HN -0.147 7.989 8.270 -0.024 0.120 0.500 76 S N 3.827 119.513 115.700 -0.023 0.000 2.563 76 S HA -0.241 4.209 4.470 -0.033 0.000 0.294 76 S C 1.027 175.611 174.600 -0.026 0.000 1.279 76 S CA 0.496 58.680 58.200 -0.027 0.000 1.069 76 S CB 0.316 63.504 63.200 -0.021 0.000 0.828 76 S HN 0.536 8.834 8.310 -0.020 0.000 0.497 77 L N 4.942 126.146 121.223 -0.033 0.000 2.627 77 L HA 0.108 4.433 4.340 -0.024 0.000 0.233 77 L C 0.154 177.012 176.870 -0.019 0.000 1.144 77 L CA -0.763 54.060 54.840 -0.028 0.000 0.892 77 L CB -0.762 41.275 42.059 -0.037 0.000 1.039 77 L HN 0.202 8.407 8.230 -0.042 0.000 0.442 78 L N 0.948 122.160 121.223 -0.018 0.000 2.456 78 L HA -0.186 4.150 4.340 -0.007 0.000 0.277 78 L C 0.675 177.542 176.870 -0.005 0.000 1.124 78 L CA 1.228 56.062 54.840 -0.010 0.000 0.880 78 L CB -1.420 40.633 42.059 -0.010 0.000 1.192 78 L HN -0.730 7.385 8.230 -0.022 0.102 0.463 79 G N 5.843 114.643 108.800 -0.000 0.000 2.436 79 G HA2 -0.323 3.639 3.960 0.003 0.000 0.204 79 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.204 79 G C -0.780 174.122 174.900 0.002 0.000 1.026 79 G CA -0.267 44.833 45.100 0.001 0.000 0.658 79 G HN 0.229 8.520 8.290 0.003 0.000 0.499 80 L N -0.696 120.527 121.223 0.001 0.000 2.454 80 L HA 0.573 4.915 4.340 0.002 0.000 0.256 80 L C -0.498 176.379 176.870 0.012 0.000 1.136 80 L CA -1.347 53.494 54.840 0.002 0.000 0.804 80 L CB 0.206 42.262 42.059 -0.005 0.000 1.181 80 L HN -0.535 7.629 8.230 -0.002 0.064 0.469 81 T N -6.374 108.190 114.554 0.017 0.000 2.944 81 T HA 0.233 4.696 4.350 0.041 -0.088 0.284 81 T C 0.900 175.639 174.700 0.065 0.000 1.010 81 T CA -1.895 60.228 62.100 0.039 0.000 1.025 81 T CB 3.255 72.143 68.868 0.033 0.000 1.079 81 T HN -0.170 8.076 8.240 0.010 0.000 0.516 82 H N 4.746 123.799 119.070 -0.028 0.000 2.278 82 H HA -0.500 4.044 4.556 -0.021 0.000 0.287 82 H C 1.615 176.933 175.328 -0.016 0.000 1.107 82 H CA 4.521 60.553 56.048 -0.026 0.000 1.192 82 H CB 0.052 29.788 29.762 -0.044 0.000 1.346 82 H HN 0.618 8.992 8.280 0.158 0.000 0.478 83 G N -2.577 106.236 108.800 0.022 0.000 2.476 83 G HA2 -0.413 3.502 3.960 -0.075 0.000 0.218 83 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.218 83 G C 1.647 176.512 174.900 -0.058 0.000 1.164 83 G CA 2.225 47.302 45.100 -0.037 0.000 0.768 83 G HN 0.462 8.818 8.290 0.102 -0.005 0.560 84 E N 1.758 121.939 120.200 -0.032 0.000 2.046 84 E HA -0.242 4.090 4.350 -0.031 0.000 0.190 84 E C 2.379 178.950 176.600 -0.050 0.000 0.982 84 E CA 2.513 58.893 56.400 -0.032 0.000 0.800 84 E CB -0.204 29.487 29.700 -0.015 0.000 0.756 84 E HN -0.182 8.084 8.360 -0.009 0.089 0.449 85 A N 0.551 123.338 122.820 -0.054 0.000 1.892 85 A HA -0.397 3.896 4.320 -0.046 0.000 0.218 85 A C 2.067 179.592 177.584 -0.099 0.000 1.188 85 A CA 3.203 55.201 52.037 -0.064 0.000 0.631 85 A CB -0.651 18.322 19.000 -0.044 0.000 0.822 85 A HN 0.383 8.398 8.150 -0.037 0.113 0.447 86 V N -1.765 118.048 119.914 -0.170 0.000 2.233 86 V HA -0.543 3.481 4.120 -0.161 0.000 0.247 86 V C 2.837 178.872 176.094 -0.098 0.000 1.050 86 V CA 3.953 66.150 62.300 -0.173 0.000 1.010 86 V CB -1.089 30.583 31.823 -0.253 0.000 0.637 86 V HN 0.349 8.409 8.190 -0.218 0.000 0.444 87 Q N -1.571 118.181 119.800 -0.081 0.000 2.248 87 Q HA -0.355 3.957 4.340 -0.048 0.000 0.208 87 Q C 2.624 178.598 176.000 -0.043 0.000 0.984 87 Q CA 2.479 58.250 55.803 -0.052 0.000 0.875 87 Q CB -0.707 28.006 28.738 -0.041 0.000 0.910 87 Q HN -0.604 7.611 8.270 -0.092 0.000 0.433 88 L N -2.220 118.975 121.223 -0.047 0.000 2.217 88 L HA -0.205 4.116 4.340 -0.031 0.000 0.211 88 L C 1.463 178.311 176.870 -0.037 0.000 1.107 88 L CA 2.258 57.075 54.840 -0.038 0.000 0.783 88 L CB 0.230 42.266 42.059 -0.037 0.000 0.919 88 L HN -0.558 7.486 8.230 -0.056 0.153 0.442 89 L N -3.381 117.816 121.223 -0.044 0.000 2.179 89 L HA -0.043 4.276 4.340 -0.034 0.000 0.208 89 L C 1.175 178.027 176.870 -0.031 0.000 1.096 89 L CA 2.206 57.024 54.840 -0.038 0.000 0.779 89 L CB 0.270 42.303 42.059 -0.043 0.000 0.922 89 L HN -0.249 7.799 8.230 -0.054 0.149 0.443 90 R N -5.661 114.819 120.500 -0.033 0.000 2.317 90 R HA -0.004 4.323 4.340 -0.022 0.000 0.208 90 R C 0.773 177.060 176.300 -0.022 0.000 0.914 90 R CA 0.705 56.790 56.100 -0.026 0.000 1.060 90 R CB -0.069 30.215 30.300 -0.027 0.000 1.015 90 R HN -0.699 7.452 8.270 -0.039 0.095 0.498 91 S N -0.567 115.119 115.700 -0.023 0.000 2.677 91 S HA 0.012 4.472 4.470 -0.017 0.000 0.246 91 S C -0.546 174.044 174.600 -0.017 0.000 1.005 91 S CA 0.023 58.211 58.200 -0.019 0.000 1.062 91 S CB 0.023 63.210 63.200 -0.020 0.000 0.778 91 S HN -0.402 7.704 8.310 -0.027 0.188 0.461 92 V N 0.257 120.161 119.914 -0.017 0.000 2.581 92 V HA 0.142 4.253 4.120 -0.014 0.000 0.303 92 V C -0.130 175.956 176.094 -0.012 0.000 1.041 92 V CA -1.606 60.685 62.300 -0.015 0.000 0.907 92 V CB 2.394 34.207 31.823 -0.016 0.000 0.994 92 V HN -0.857 7.206 8.190 -0.017 0.117 0.442 93 G N 4.703 113.496 108.800 -0.011 0.000 2.813 93 G HA2 -0.175 3.779 3.960 -0.009 0.000 0.208 93 G HA3 -0.175 3.779 3.960 -0.009 0.000 0.208 93 G C -0.593 174.302 174.900 -0.009 0.000 1.395 93 G CA 1.686 46.781 45.100 -0.009 0.000 0.849 93 G HN 0.394 8.677 8.290 -0.011 0.000 0.617 94 D N -4.156 116.239 120.400 -0.008 0.000 2.474 94 D HA 0.233 4.943 4.640 -0.008 -0.074 0.213 94 D C -1.227 175.068 176.300 -0.009 0.000 1.120 94 D CA 0.055 54.050 54.000 -0.008 0.000 0.836 94 D CB 1.878 42.674 40.800 -0.007 0.000 1.019 94 D HN -0.011 8.354 8.370 -0.008 0.000 0.507 95 T N 0.928 115.477 114.554 -0.010 0.000 3.105 95 T HA 0.730 5.318 4.350 -0.011 -0.245 0.321 95 T C -1.453 173.240 174.700 -0.012 0.000 1.135 95 T CA -0.478 61.615 62.100 -0.010 0.000 1.053 95 T CB 3.079 71.942 68.868 -0.009 0.000 1.133 95 T HN -0.675 7.560 8.240 -0.010 0.000 0.463 96 L N -0.316 120.899 121.223 -0.014 0.000 2.256 96 L HA 0.829 5.345 4.340 -0.015 -0.185 0.261 96 L C -1.541 175.319 176.870 -0.017 0.000 1.022 96 L CA -2.726 52.105 54.840 -0.016 0.000 0.828 96 L CB 3.577 45.626 42.059 -0.018 0.000 1.374 96 L HN -0.224 7.997 8.230 -0.014 0.000 0.436 97 T N 2.654 117.197 114.554 -0.018 0.000 2.977 97 T HA 0.458 4.972 4.350 -0.018 -0.175 0.346 97 T C -0.628 174.058 174.700 -0.024 0.000 1.140 97 T CA -0.317 61.771 62.100 -0.019 0.000 1.040 97 T CB 0.221 69.078 68.868 -0.017 0.000 1.046 97 T HN 0.043 8.491 8.240 -0.019 -0.220 0.494 98 V N 6.383 126.281 119.914 -0.026 0.000 2.439 98 V HA 0.681 4.982 4.120 -0.035 -0.201 0.282 98 V C -1.723 174.352 176.094 -0.033 0.000 1.039 98 V CA -2.559 59.722 62.300 -0.032 0.000 0.913 98 V CB 1.208 33.010 31.823 -0.034 0.000 0.983 98 V HN 0.600 8.776 8.190 -0.023 0.000 0.460 99 L N 7.504 128.704 121.223 -0.039 0.000 2.912 99 L HA 0.353 4.833 4.340 -0.031 -0.159 0.240 99 L C -1.098 175.744 176.870 -0.046 0.000 1.262 99 L CA -1.462 53.356 54.840 -0.037 0.000 1.058 99 L CB -0.405 41.633 42.059 -0.035 0.000 1.383 99 L HN -0.099 8.105 8.230 -0.043 0.000 0.512 100 V N -4.152 115.730 119.914 -0.052 0.000 3.611 100 V HA 0.315 4.624 4.120 -0.081 -0.238 0.296 100 V C -0.596 175.468 176.094 -0.048 0.000 1.091 100 V CA -2.060 60.202 62.300 -0.063 0.000 1.103 100 V CB 0.694 32.478 31.823 -0.066 0.000 1.157 100 V HN -0.602 7.464 8.190 -0.048 0.095 0.471 101 C N -3.865 115.404 119.300 -0.050 0.000 3.302 101 C HA 0.315 4.907 4.460 -0.032 -0.150 0.347 101 C C -1.639 173.327 174.990 -0.040 0.000 1.218 101 C CA -1.720 57.279 59.018 -0.033 0.000 1.234 101 C CB 3.155 30.886 27.740 -0.014 0.000 1.551 101 C HN -0.301 7.891 8.230 -0.064 0.000 0.501 102 D N 2.984 123.365 120.400 -0.032 0.000 2.518 102 D HA -0.207 4.387 4.640 -0.075 0.000 0.270 102 D C 0.064 176.350 176.300 -0.023 0.000 1.338 102 D CA 2.108 56.084 54.000 -0.041 0.000 0.983 102 D CB -0.633 40.159 40.800 -0.014 0.000 1.126 102 D HN 0.273 8.629 8.370 -0.023 0.000 0.543 103 G N 2.421 111.157 108.800 -0.107 0.000 2.570 103 G HA2 -0.049 3.997 3.960 0.144 0.000 0.209 103 G HA3 -0.049 3.973 3.960 -0.119 -0.134 0.209 103 G C -1.329 173.642 174.900 0.118 0.000 1.168 103 G CA 0.411 45.503 45.100 -0.014 0.000 0.831 103 G HN 0.364 8.525 8.290 -0.215 0.000 0.564 104 F N -4.135 115.852 119.950 0.061 0.000 2.683 104 F HA 0.196 4.735 4.527 0.020 0.000 0.333 104 F C -1.867 173.947 175.800 0.024 0.000 1.160 104 F CA -2.945 55.070 58.000 0.025 0.000 1.099 104 F CB 0.978 39.974 39.000 -0.007 0.000 1.344 104 F HN -0.787 7.120 8.300 -0.655 0.000 0.534 105 E N 5.033 125.312 120.200 0.132 0.000 2.376 105 E HA 0.087 4.453 4.350 0.026 0.000 0.266 105 E C -0.212 176.464 176.600 0.126 0.000 1.009 105 E CA 0.456 56.903 56.400 0.079 0.000 0.902 105 E CB 0.494 30.225 29.700 0.052 0.000 0.972 105 E HN 0.200 8.641 8.360 0.135 0.000 0.439 106 S N 4.639 120.399 115.700 0.100 0.000 2.519 106 S HA 0.016 4.561 4.470 0.126 0.000 0.245 106 S C 0.204 174.840 174.600 0.060 0.000 1.152 106 S CA -0.019 58.243 58.200 0.103 0.000 1.175 106 S CB 0.093 63.359 63.200 0.110 0.000 0.829 106 S HN 0.218 8.565 8.310 0.063 0.000 0.472 107 G N 1.049 109.878 108.800 0.049 0.000 2.760 107 G HA2 -0.210 3.767 3.960 0.029 0.000 0.246 107 G HA3 -0.210 3.767 3.960 0.030 0.000 0.246 107 G C -2.656 172.259 174.900 0.025 0.000 1.359 107 G CA -0.766 44.353 45.100 0.032 0.000 0.861 107 G HN -0.437 7.796 8.290 0.056 0.091 0.541 108 P HA 0.183 4.611 4.420 0.013 0.000 0.272 108 P C -1.556 175.752 177.300 0.014 0.000 1.230 108 P CA -0.274 62.835 63.100 0.015 0.000 0.788 108 P CB 0.889 32.596 31.700 0.012 0.000 0.949 109 S N -0.236 115.471 115.700 0.011 0.000 2.704 109 S HA 0.220 4.697 4.470 0.012 0.000 0.296 109 S C -1.031 173.574 174.600 0.008 0.000 1.138 109 S CA -0.884 57.322 58.200 0.011 0.000 0.875 109 S CB 0.948 64.154 63.200 0.010 0.000 1.151 109 S HN -0.123 8.193 8.310 0.010 0.000 0.500 110 S N 1.247 116.951 115.700 0.008 0.000 2.536 110 S HA 0.448 4.921 4.470 0.006 0.000 0.298 110 S C 0.001 174.604 174.600 0.006 0.000 1.083 110 S CA -0.303 57.901 58.200 0.006 0.000 0.995 110 S CB 0.617 63.821 63.200 0.007 0.000 1.058 110 S HN 0.185 8.501 8.310 0.009 0.000 0.488 111 G N 0.000 108.803 108.800 0.004 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 111 G CA 0.000 45.102 45.100 0.004 0.000 0.502 111 G HN 0.000 8.293 8.290 0.004 0.000 0.925