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 1wf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLEL FPVELEKDED GLGISIIGMG VGADAGLEKL GIFVKTVTEG DATA SEQUENCE GAAQRDGRIQ VNDQIVEVDG ISLVGVTQNF AATVLRNTKG NVRFVIGREK DATA SEQUENCE PSGPSSG 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 2.520 118.221 115.700 0.002 0.000 2.600 2 S HA 0.030 4.501 4.470 0.001 0.000 0.265 2 S C 0.064 174.665 174.600 0.002 0.000 1.325 2 S CA -0.630 57.571 58.200 0.002 0.000 1.002 2 S CB 1.010 64.211 63.200 0.001 0.000 0.921 2 S HN -0.064 8.247 8.310 0.001 0.000 0.554 3 S N 1.092 116.794 115.700 0.002 0.000 2.568 3 S HA -0.130 4.342 4.470 0.004 0.000 0.282 3 S C 0.163 174.765 174.600 0.004 0.000 1.338 3 S CA 0.717 58.919 58.200 0.003 0.000 1.045 3 S CB 0.366 63.568 63.200 0.003 0.000 0.873 3 S HN 0.063 8.374 8.310 0.002 0.000 0.516 4 G N 1.867 110.670 108.800 0.005 0.000 2.238 4 G HA2 0.253 4.217 3.960 0.006 0.000 0.276 4 G HA3 0.253 4.216 3.960 0.004 0.000 0.276 4 G C -2.099 172.806 174.900 0.008 0.000 1.744 4 G CA -0.566 44.538 45.100 0.006 0.000 0.912 4 G HN 0.186 8.479 8.290 0.006 0.000 0.744 5 S N 1.448 117.153 115.700 0.010 0.000 2.357 5 S HA 0.095 4.572 4.470 0.012 0.000 0.209 5 S C -0.915 173.694 174.600 0.016 0.000 0.981 5 S CA 0.464 58.672 58.200 0.012 0.000 1.106 5 S CB 0.661 63.869 63.200 0.013 0.000 1.266 5 S HN -0.137 8.179 8.310 0.010 0.000 0.410 6 S N 5.225 120.934 115.700 0.015 0.000 2.667 6 S HA 0.241 4.723 4.470 0.021 0.000 0.304 6 S C -0.148 174.464 174.600 0.021 0.000 1.135 6 S CA 0.091 58.301 58.200 0.018 0.000 1.125 6 S CB 0.477 63.684 63.200 0.012 0.000 0.996 6 S HN 0.173 8.491 8.310 0.013 0.000 0.474 7 G N 4.779 113.596 108.800 0.027 0.000 4.138 7 G HA2 0.265 4.243 3.960 0.030 0.000 0.335 7 G HA3 0.265 4.242 3.960 0.028 0.000 0.335 7 G C -2.154 172.771 174.900 0.042 0.000 1.517 7 G CA 0.144 45.262 45.100 0.031 0.000 0.960 7 G HN 0.269 8.577 8.290 0.029 0.000 0.493 8 L N 1.896 123.147 121.223 0.048 0.000 2.342 8 L HA 0.415 4.871 4.340 0.071 -0.074 0.271 8 L C -1.272 175.651 176.870 0.088 0.000 1.008 8 L CA -1.130 53.750 54.840 0.067 0.000 0.818 8 L CB 3.494 45.590 42.059 0.060 0.000 1.296 8 L HN -0.224 8.030 8.230 0.041 0.000 0.427 9 E N 3.623 123.901 120.200 0.131 0.000 1.944 9 E HA 0.044 4.480 4.350 0.144 0.000 0.272 9 E C -1.223 175.563 176.600 0.310 0.000 1.195 9 E CA -0.718 55.800 56.400 0.196 0.000 0.926 9 E CB -0.081 29.727 29.700 0.180 0.000 1.051 9 E HN 1.076 9.388 8.360 0.133 0.128 0.404 10 L N 6.784 128.122 121.223 0.192 0.000 2.261 10 L HA 0.585 5.189 4.340 -0.015 -0.274 0.289 10 L C -0.448 176.524 176.870 0.171 0.000 1.059 10 L CA -0.962 53.932 54.840 0.091 0.000 0.816 10 L CB 0.107 42.176 42.059 0.017 0.000 1.191 10 L HN -0.360 7.952 8.230 0.137 0.000 0.431 11 F N 2.475 122.440 119.950 0.025 0.000 2.556 11 F HA 0.611 5.151 4.527 0.021 0.000 0.314 11 F C -2.940 172.883 175.800 0.038 0.000 1.106 11 F CA -4.150 53.866 58.000 0.027 0.000 0.911 11 F CB 1.227 40.243 39.000 0.026 0.000 1.190 11 F HN 0.252 8.201 8.300 -0.583 0.000 0.448 12 P HA 0.025 4.546 4.420 -0.034 -0.121 0.281 12 P C -1.585 175.790 177.300 0.124 0.000 1.252 12 P CA -0.577 62.546 63.100 0.039 0.000 0.778 12 P CB 0.427 32.149 31.700 0.036 0.000 0.895 13 V N 5.057 125.035 119.914 0.107 0.000 2.443 13 V HA 0.175 4.407 4.120 0.186 0.000 0.293 13 V C -1.140 175.066 176.094 0.186 0.000 1.021 13 V CA -1.844 60.563 62.300 0.179 0.000 0.848 13 V CB 3.124 35.071 31.823 0.206 0.000 0.998 13 V HN 0.840 9.007 8.190 0.069 0.064 0.424 14 E N 7.258 127.542 120.200 0.140 0.000 2.313 14 E HA 0.407 4.993 4.350 0.096 -0.178 0.276 14 E C -1.032 175.665 176.600 0.162 0.000 1.031 14 E CA 0.140 56.611 56.400 0.118 0.000 0.857 14 E CB 0.944 30.685 29.700 0.069 0.000 1.040 14 E HN 0.307 8.741 8.360 0.123 0.000 0.408 15 L N 3.621 124.962 121.223 0.197 0.000 2.436 15 L HA 0.374 4.798 4.340 0.140 0.000 0.268 15 L C -1.789 175.168 176.870 0.145 0.000 0.974 15 L CA -1.252 53.713 54.840 0.207 0.000 0.826 15 L CB 4.436 46.707 42.059 0.354 0.000 1.291 15 L HN 0.902 9.122 8.230 0.162 0.106 0.406 16 E N 3.519 123.776 120.200 0.095 0.000 2.109 16 E HA 0.183 4.710 4.350 0.060 -0.140 0.278 16 E C -0.403 176.235 176.600 0.062 0.000 0.954 16 E CA -0.848 55.591 56.400 0.065 0.000 0.779 16 E CB 1.276 31.001 29.700 0.043 0.000 1.093 16 E HN 0.383 8.792 8.360 0.082 0.000 0.401 17 K N 6.649 127.085 120.400 0.060 0.000 2.494 17 K HA -0.313 4.154 4.320 0.065 -0.108 0.273 17 K C -0.458 176.162 176.600 0.033 0.000 0.970 17 K CA 1.915 58.233 56.287 0.052 0.000 0.963 17 K CB 0.470 32.995 32.500 0.043 0.000 0.913 17 K HN 0.898 9.026 8.250 0.056 0.155 0.502 18 D N 1.605 122.022 120.400 0.027 0.000 2.585 18 D HA 0.218 4.869 4.640 0.018 0.000 0.254 18 D C 0.633 176.942 176.300 0.014 0.000 1.067 18 D CA -1.426 52.585 54.000 0.018 0.000 1.090 18 D CB 2.043 42.853 40.800 0.015 0.000 1.408 18 D HN 0.563 8.783 8.370 0.030 0.167 0.554 19 E N -0.989 119.217 120.200 0.010 0.000 2.279 19 E HA -0.301 4.054 4.350 0.008 0.000 0.205 19 E C -0.451 176.153 176.600 0.008 0.000 1.028 19 E CA 2.773 59.178 56.400 0.008 0.000 0.830 19 E CB -0.257 29.447 29.700 0.006 0.000 0.736 19 E HN 0.216 8.582 8.360 0.010 0.000 0.478 20 D N -1.408 118.998 120.400 0.009 0.000 3.010 20 D HA 0.152 4.797 4.640 0.008 0.000 0.347 20 D C -1.401 174.907 176.300 0.013 0.000 1.340 20 D CA -1.329 52.676 54.000 0.008 0.000 0.858 20 D CB -0.096 40.707 40.800 0.005 0.000 1.111 20 D HN -0.496 7.849 8.370 0.010 0.031 0.482 21 G N -0.580 108.230 108.800 0.018 0.000 2.614 21 G HA2 -0.503 3.476 3.960 0.032 0.000 0.303 21 G HA3 -0.503 3.475 3.960 0.030 0.000 0.303 21 G C 0.316 175.238 174.900 0.035 0.000 1.270 21 G CA 0.800 45.917 45.100 0.029 0.000 0.988 21 G HN 0.015 8.228 8.290 0.016 0.087 0.551 22 L N 1.492 122.742 121.223 0.045 0.000 2.049 22 L HA -0.170 4.198 4.340 0.047 0.000 0.203 22 L C 1.093 177.958 176.870 -0.008 0.000 1.074 22 L CA 1.743 56.602 54.840 0.032 0.000 0.749 22 L CB 0.352 42.436 42.059 0.042 0.000 0.907 22 L HN 0.268 8.530 8.230 0.054 0.000 0.439 23 G N -4.866 103.927 108.800 -0.013 0.000 2.356 23 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.233 23 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.233 23 G C -1.520 173.357 174.900 -0.039 0.000 1.105 23 G CA 0.014 45.103 45.100 -0.019 0.000 0.861 23 G HN -0.093 8.195 8.290 -0.003 0.000 0.493 24 I N -6.352 114.188 120.570 -0.050 0.000 2.969 24 I HA 0.367 4.505 4.170 -0.053 0.000 0.307 24 I C -2.090 174.004 176.117 -0.037 0.000 1.149 24 I CA -2.561 58.699 61.300 -0.066 0.000 1.008 24 I CB 3.334 41.250 38.000 -0.140 0.000 1.232 24 I HN -0.741 7.447 8.210 -0.038 0.000 0.435 25 S N 2.156 117.841 115.700 -0.026 0.000 2.537 25 S HA 0.478 4.948 4.470 0.000 0.000 0.301 25 S C -1.131 173.475 174.600 0.009 0.000 1.092 25 S CA -1.510 56.688 58.200 -0.003 0.000 1.048 25 S CB 1.859 65.062 63.200 0.004 0.000 1.053 25 S HN 0.397 8.689 8.310 -0.029 0.000 0.501 26 I N -3.307 117.279 120.570 0.027 0.000 2.957 26 I HA 0.940 5.356 4.170 0.059 -0.211 0.310 26 I C -1.562 174.597 176.117 0.071 0.000 1.063 26 I CA -2.281 59.051 61.300 0.052 0.000 1.033 26 I CB 4.584 42.613 38.000 0.049 0.000 1.230 26 I HN 0.021 8.247 8.210 0.027 0.000 0.447 27 I N 0.886 121.524 120.570 0.113 0.000 2.686 27 I HA 0.568 4.788 4.170 0.084 0.000 0.295 27 I C -2.008 174.207 176.117 0.164 0.000 1.114 27 I CA -2.127 59.245 61.300 0.120 0.000 1.038 27 I CB 4.246 42.310 38.000 0.107 0.000 1.238 27 I HN 1.011 9.206 8.210 0.146 0.103 0.420 28 G N 6.379 115.252 108.800 0.122 0.000 2.327 28 G HA2 0.335 4.377 3.960 0.137 0.000 0.302 28 G HA3 0.335 4.349 3.960 0.091 0.000 0.302 28 G C -1.255 173.728 174.900 0.138 0.000 1.113 28 G CA -0.616 44.559 45.100 0.125 0.000 0.921 28 G HN 0.031 8.458 8.290 0.089 -0.084 0.425 29 M N 3.820 123.547 119.600 0.211 0.000 2.591 29 M HA 0.341 4.884 4.480 0.104 0.000 0.306 29 M C -0.987 175.419 176.300 0.177 0.000 1.190 29 M CA -1.202 54.212 55.300 0.190 0.000 0.889 29 M CB 4.824 37.559 32.600 0.225 0.000 1.728 29 M HN -0.050 8.395 8.290 0.259 0.000 0.458 30 G N 1.352 110.219 108.800 0.111 0.000 2.504 30 G HA2 0.339 4.346 3.960 0.079 0.000 0.326 30 G HA3 0.339 4.331 3.960 0.054 0.000 0.326 30 G C -1.200 173.756 174.900 0.094 0.000 1.073 30 G CA -0.709 44.441 45.100 0.084 0.000 1.030 30 G HN 0.326 8.661 8.290 0.076 0.000 0.448 31 V N 3.912 123.896 119.914 0.118 0.000 2.546 31 V HA 0.047 4.240 4.120 0.121 0.000 0.284 31 V C 0.930 177.060 176.094 0.060 0.000 1.050 31 V CA -2.038 60.331 62.300 0.116 0.000 0.981 31 V CB 0.457 32.372 31.823 0.154 0.000 0.990 31 V HN 0.040 8.204 8.190 0.112 0.092 0.474 32 G N 5.812 114.642 108.800 0.050 0.000 2.195 32 G HA2 -0.420 3.555 3.960 0.026 0.000 0.256 32 G HA3 -0.420 3.556 3.960 0.027 0.000 0.256 32 G C -0.912 174.000 174.900 0.021 0.000 0.817 32 G CA 0.449 45.567 45.100 0.030 0.000 1.235 32 G HN 0.429 8.752 8.290 0.056 0.000 0.358 33 A N 2.846 125.678 122.820 0.019 0.000 2.310 33 A HA 0.041 4.368 4.320 0.012 0.000 0.300 33 A C -1.111 176.478 177.584 0.008 0.000 1.269 33 A CA -0.258 51.787 52.037 0.013 0.000 0.909 33 A CB 1.100 20.109 19.000 0.014 0.000 1.144 33 A HN 0.105 8.267 8.150 0.021 0.000 0.540 34 D N 5.345 125.748 120.400 0.005 0.000 2.863 34 D HA 0.150 4.792 4.640 0.004 0.000 0.323 34 D C -0.419 175.882 176.300 0.001 0.000 1.286 34 D CA -0.313 53.689 54.000 0.003 0.000 0.921 34 D CB -0.164 40.637 40.800 0.002 0.000 1.024 34 D HN 0.313 8.771 8.370 0.004 -0.086 0.505 35 A N 0.256 123.078 122.820 0.002 0.000 1.277 35 A HA -0.315 4.006 4.320 0.002 0.000 0.310 35 A C 0.174 177.758 177.584 0.000 0.000 1.785 35 A CA 1.701 53.739 52.037 0.001 0.000 1.093 35 A CB -1.248 17.752 19.000 0.000 0.000 1.471 35 A HN -0.072 8.080 8.150 0.003 0.000 0.723 36 G N -2.557 106.242 108.800 -0.002 0.000 3.342 36 G HA2 0.288 4.246 3.960 -0.004 0.000 0.252 36 G HA3 0.288 4.245 3.960 -0.005 0.000 0.252 36 G C -0.090 174.806 174.900 -0.007 0.000 1.011 36 G CA 0.000 45.098 45.100 -0.004 0.000 0.869 36 G HN -0.024 8.241 8.290 -0.002 0.024 0.514 37 L N 0.695 121.915 121.223 -0.006 0.000 2.848 37 L HA 0.192 4.525 4.340 -0.012 0.000 0.240 37 L C -1.265 175.601 176.870 -0.007 0.000 1.232 37 L CA -0.446 54.389 54.840 -0.008 0.000 1.031 37 L CB -0.383 41.672 42.059 -0.007 0.000 1.338 37 L HN -0.706 7.398 8.230 -0.003 0.124 0.509 38 E N -2.259 117.938 120.200 -0.005 0.000 2.390 38 E HA -0.005 4.612 4.350 0.005 -0.264 0.261 38 E C -0.071 176.524 176.600 -0.007 0.000 1.076 38 E CA -1.026 55.374 56.400 0.000 0.000 0.905 38 E CB 1.016 30.720 29.700 0.006 0.000 0.984 38 E HN -0.632 7.635 8.360 -0.005 0.091 0.427 39 K N 2.280 122.680 120.400 -0.000 0.000 2.527 39 K HA 0.320 4.621 4.320 -0.032 0.000 0.240 39 K C -1.414 175.187 176.600 0.001 0.000 0.989 39 K CA -1.782 54.497 56.287 -0.014 0.000 0.985 39 K CB 0.924 33.413 32.500 -0.018 0.000 1.221 39 K HN 0.547 8.804 8.250 0.013 0.000 0.458 40 L N 5.411 126.628 121.223 -0.009 0.000 2.578 40 L HA -0.073 4.471 4.340 0.055 -0.171 0.279 40 L C -0.207 176.658 176.870 -0.008 0.000 1.227 40 L CA 0.538 55.387 54.840 0.015 0.000 0.900 40 L CB 0.369 42.430 42.059 0.003 0.000 1.144 40 L HN 0.737 8.951 8.230 -0.027 0.000 0.496 41 G N 5.596 114.423 108.800 0.046 0.000 2.437 41 G HA2 0.409 4.224 3.960 -0.241 0.000 0.315 41 G HA3 0.409 4.263 3.960 -0.176 0.000 0.315 41 G C -1.394 173.352 174.900 -0.257 0.000 1.210 41 G CA -1.153 43.846 45.100 -0.168 0.000 0.943 41 G HN 1.148 9.400 8.290 0.165 0.136 0.471 42 I N 5.927 126.304 120.570 -0.321 0.000 2.347 42 I HA 0.319 4.671 4.170 0.010 -0.176 0.294 42 I C -1.346 174.579 176.117 -0.320 0.000 1.090 42 I CA -2.111 59.093 61.300 -0.161 0.000 1.314 42 I CB -1.931 36.043 38.000 -0.043 0.000 1.423 42 I HN -0.392 7.641 8.210 -0.296 0.000 0.503 43 F N 6.946 126.908 119.950 0.020 0.000 2.497 43 F HA 0.599 5.289 4.527 0.009 -0.157 0.331 43 F C -0.171 175.631 175.800 0.002 0.000 1.060 43 F CA -2.066 55.940 58.000 0.010 0.000 0.989 43 F CB 3.470 42.476 39.000 0.009 0.000 1.245 43 F HN 0.497 9.001 8.300 0.340 0.000 0.486 44 V N 2.303 122.327 119.914 0.185 0.000 2.372 44 V HA 0.206 4.530 4.120 0.054 -0.171 0.261 44 V C 0.465 176.607 176.094 0.080 0.000 1.055 44 V CA -0.691 61.659 62.300 0.082 0.000 0.930 44 V CB -0.583 31.256 31.823 0.027 0.000 1.031 44 V HN 0.956 9.236 8.190 0.218 0.041 0.479 45 K N 10.177 130.614 120.400 0.062 0.000 2.057 45 K HA -0.163 4.183 4.320 0.043 0.000 0.207 45 K C -0.181 176.432 176.600 0.021 0.000 1.049 45 K CA 2.277 58.588 56.287 0.041 0.000 0.931 45 K CB 0.342 32.863 32.500 0.034 0.000 0.714 45 K HN 0.674 8.939 8.250 0.058 0.019 0.440 46 T N -7.415 107.147 114.554 0.012 0.000 2.677 46 T HA 0.046 4.399 4.350 0.004 0.000 0.305 46 T C -2.937 171.757 174.700 -0.011 0.000 1.569 46 T CA -0.646 61.455 62.100 0.002 0.000 0.984 46 T CB 1.059 69.927 68.868 0.001 0.000 1.629 46 T HN -0.744 7.502 8.240 0.010 0.000 0.494 47 V N 1.271 121.177 119.914 -0.013 0.000 2.577 47 V HA 0.177 4.277 4.120 -0.034 0.000 0.303 47 V C -0.948 175.136 176.094 -0.017 0.000 1.042 47 V CA -1.354 60.931 62.300 -0.024 0.000 0.872 47 V CB 3.221 35.027 31.823 -0.028 0.000 0.998 47 V HN 0.091 8.276 8.190 -0.008 0.000 0.423 48 T N 7.912 122.455 114.554 -0.019 0.000 2.908 48 T HA -0.107 4.238 4.350 -0.009 0.000 0.301 48 T C -0.362 174.332 174.700 -0.010 0.000 1.019 48 T CA 1.944 64.037 62.100 -0.012 0.000 1.152 48 T CB 0.971 69.832 68.868 -0.012 0.000 0.966 48 T HN -0.042 8.183 8.240 -0.025 0.000 0.540 49 E N 5.902 126.098 120.200 -0.007 0.000 2.059 49 E HA -0.370 3.977 4.350 -0.005 0.000 0.262 49 E C 0.338 176.936 176.600 -0.004 0.000 1.230 49 E CA 1.584 57.981 56.400 -0.005 0.000 0.951 49 E CB -0.568 29.130 29.700 -0.003 0.000 1.038 49 E HN 0.341 8.698 8.360 -0.005 0.000 0.425 50 G N 4.091 112.888 108.800 -0.005 0.000 2.145 50 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.176 50 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.176 50 G C -1.027 173.871 174.900 -0.004 0.000 1.013 50 G CA -0.453 44.645 45.100 -0.003 0.000 0.689 50 G HN 0.042 8.328 8.290 -0.006 0.000 0.506 51 G N -1.590 107.206 108.800 -0.008 0.000 2.537 51 G HA2 0.327 4.283 3.960 -0.006 0.000 0.297 51 G HA3 0.327 4.277 3.960 -0.016 0.000 0.297 51 G C -0.721 174.174 174.900 -0.009 0.000 1.310 51 G CA -1.579 43.515 45.100 -0.010 0.000 1.027 51 G HN -0.622 7.662 8.290 -0.010 0.000 0.505 52 A N 0.170 122.985 122.820 -0.009 0.000 1.898 52 A HA -0.129 4.208 4.320 0.007 -0.014 0.216 52 A C 2.036 179.611 177.584 -0.014 0.000 1.181 52 A CA 3.250 55.286 52.037 -0.000 0.000 0.620 52 A CB 0.029 19.038 19.000 0.015 0.000 0.819 52 A HN 0.463 8.607 8.150 -0.009 0.000 0.442 53 A N -2.117 120.674 122.820 -0.048 0.000 1.968 53 A HA -0.321 3.955 4.320 -0.073 0.000 0.217 53 A C 1.608 179.166 177.584 -0.043 0.000 1.169 53 A CA 2.510 54.499 52.037 -0.080 0.000 0.638 53 A CB -1.076 17.827 19.000 -0.162 0.000 0.812 53 A HN -0.528 7.588 8.150 -0.056 0.000 0.446 54 Q N -1.125 118.656 119.800 -0.031 0.000 1.965 54 Q HA -0.348 3.981 4.340 -0.018 0.000 0.200 54 Q C 2.247 178.243 176.000 -0.006 0.000 0.981 54 Q CA 2.895 58.688 55.803 -0.017 0.000 0.834 54 Q CB -0.259 28.471 28.738 -0.014 0.000 0.900 54 Q HN -0.037 8.116 8.270 -0.033 0.098 0.426 55 R N -2.074 118.424 120.500 -0.003 0.000 2.134 55 R HA -0.383 3.958 4.340 0.002 0.000 0.248 55 R C 2.708 179.012 176.300 0.007 0.000 1.143 55 R CA 2.800 58.902 56.100 0.003 0.000 0.957 55 R CB -0.251 30.052 30.300 0.005 0.000 0.867 55 R HN 0.225 8.384 8.270 -0.005 0.108 0.441 56 D N -3.276 117.130 120.400 0.009 0.000 2.103 56 D HA -0.240 4.413 4.640 0.022 0.000 0.190 56 D C 1.382 177.693 176.300 0.018 0.000 0.997 56 D CA 2.145 56.156 54.000 0.018 0.000 0.833 56 D CB 0.584 41.399 40.800 0.024 0.000 0.961 56 D HN -0.682 7.694 8.370 0.004 -0.003 0.447 57 G N -2.946 105.862 108.800 0.013 0.000 2.317 57 G HA2 -0.439 3.566 3.960 0.009 0.000 0.227 57 G HA3 -0.439 3.529 3.960 0.013 0.000 0.227 57 G C 0.646 175.563 174.900 0.028 0.000 1.042 57 G CA -0.068 45.041 45.100 0.015 0.000 0.623 57 G HN -0.322 7.912 8.290 0.006 0.059 0.509 58 R N 1.249 121.776 120.500 0.045 0.000 2.113 58 R HA -0.228 4.153 4.340 0.069 0.000 0.231 58 R C 0.618 176.982 176.300 0.108 0.000 1.129 58 R CA 1.257 57.409 56.100 0.087 0.000 0.915 58 R CB -0.063 30.313 30.300 0.126 0.000 0.837 58 R HN -0.494 7.895 8.270 0.042 -0.094 0.430 59 I N -0.907 119.704 120.570 0.068 0.000 2.598 59 I HA -0.221 4.156 4.170 0.083 -0.158 0.284 59 I C -0.551 175.575 176.117 0.015 0.000 1.140 59 I CA 0.955 62.271 61.300 0.026 0.000 1.420 59 I CB -0.521 37.420 38.000 -0.097 0.000 1.387 59 I HN 0.054 8.289 8.210 0.042 0.000 0.553 60 Q N 5.863 125.686 119.800 0.039 0.000 2.418 60 Q HA 0.258 4.607 4.340 0.015 0.000 0.276 60 Q C -1.076 174.939 176.000 0.026 0.000 1.081 60 Q CA -2.526 53.295 55.803 0.031 0.000 0.864 60 Q CB 2.473 31.239 28.738 0.048 0.000 1.384 60 Q HN 0.348 9.253 8.270 0.068 -0.594 0.467 61 V N 0.643 120.571 119.914 0.024 0.000 2.924 61 V HA -0.316 3.818 4.120 0.022 0.000 0.305 61 V C -0.086 176.038 176.094 0.050 0.000 1.073 61 V CA 1.053 63.369 62.300 0.027 0.000 1.098 61 V CB 0.243 32.075 31.823 0.015 0.000 1.000 61 V HN 0.165 8.367 8.190 0.020 0.000 0.484 62 N N -1.442 117.299 118.700 0.068 0.000 2.965 62 N HA -0.377 4.461 4.740 0.090 -0.044 0.232 62 N C -1.113 174.513 175.510 0.193 0.000 0.913 62 N CA 1.634 54.742 53.050 0.097 0.000 0.981 62 N CB -1.046 37.467 38.487 0.044 0.000 1.077 62 N HN 0.962 9.257 8.380 0.065 0.124 0.589 63 D N -0.116 120.371 120.400 0.146 0.000 2.362 63 D HA -0.041 4.690 4.640 0.152 0.000 0.238 63 D C -1.407 174.984 176.300 0.152 0.000 1.212 63 D CA 1.228 55.309 54.000 0.135 0.000 0.902 63 D CB 1.013 41.849 40.800 0.059 0.000 1.180 63 D HN -0.709 7.637 8.370 0.096 0.081 0.445 64 Q N 0.298 120.121 119.800 0.038 0.000 2.339 64 Q HA 0.368 4.688 4.340 -0.279 -0.148 0.268 64 Q C -0.585 175.315 176.000 -0.167 0.000 1.027 64 Q CA -1.034 54.664 55.803 -0.175 0.000 0.759 64 Q CB 2.262 30.842 28.738 -0.263 0.000 1.244 64 Q HN 0.268 8.558 8.270 0.034 0.000 0.464 65 I N 8.632 129.114 120.570 -0.147 0.000 2.278 65 I HA -0.146 3.991 4.170 -0.055 0.000 0.300 65 I C -0.494 175.571 176.117 -0.087 0.000 1.174 65 I CA 1.070 62.334 61.300 -0.060 0.000 1.347 65 I CB -1.509 36.525 38.000 0.055 0.000 1.473 65 I HN 0.309 8.422 8.210 -0.161 0.000 0.595 66 V N 4.706 124.552 119.914 -0.112 0.000 2.407 66 V HA -0.299 3.749 4.120 -0.120 0.000 0.248 66 V C -0.038 176.023 176.094 -0.055 0.000 1.055 66 V CA 3.012 65.253 62.300 -0.100 0.000 1.049 66 V CB 0.361 32.125 31.823 -0.099 0.000 0.662 66 V HN -0.102 8.008 8.190 -0.133 0.000 0.455 67 E N -3.494 116.677 120.200 -0.048 0.000 2.408 67 E HA 0.773 5.259 4.350 -0.010 -0.142 0.275 67 E C -2.217 174.351 176.600 -0.053 0.000 0.935 67 E CA -1.614 54.764 56.400 -0.036 0.000 0.775 67 E CB 4.385 34.056 29.700 -0.049 0.000 1.277 67 E HN -0.671 7.652 8.360 -0.061 0.000 0.455 68 V N 3.132 122.989 119.914 -0.096 0.000 2.567 68 V HA 0.416 4.520 4.120 -0.360 -0.200 0.298 68 V C -1.092 174.849 176.094 -0.255 0.000 1.047 68 V CA -0.848 61.301 62.300 -0.251 0.000 0.880 68 V CB 3.293 34.989 31.823 -0.213 0.000 1.009 68 V HN 1.037 9.122 8.190 -0.066 0.066 0.429 69 D N 8.528 128.739 120.400 -0.316 0.000 2.955 69 D HA -0.354 4.158 4.640 -0.212 0.000 0.226 69 D C -0.136 176.086 176.300 -0.131 0.000 1.178 69 D CA 1.856 55.724 54.000 -0.220 0.000 0.808 69 D CB -0.585 40.083 40.800 -0.220 0.000 1.099 69 D HN 1.328 9.299 8.370 -0.403 0.157 0.421 70 G N -5.079 103.655 108.800 -0.109 0.000 2.284 70 G HA2 -0.472 3.756 3.960 -0.055 0.000 0.216 70 G HA3 -0.472 3.454 3.960 -0.056 0.000 0.216 70 G C -0.626 174.251 174.900 -0.039 0.000 1.009 70 G CA -0.081 44.981 45.100 -0.063 0.000 0.625 70 G HN 0.013 8.182 8.290 -0.127 0.045 0.501 71 I N 2.964 123.507 120.570 -0.045 0.000 2.648 71 I HA -0.074 4.117 4.170 0.035 0.000 0.284 71 I C -0.641 175.506 176.117 0.049 0.000 1.153 71 I CA 0.851 62.158 61.300 0.011 0.000 1.426 71 I CB 0.641 38.629 38.000 -0.020 0.000 1.381 71 I HN 0.300 8.298 8.210 -0.083 0.162 0.571 72 S N 7.853 123.615 115.700 0.102 0.000 2.475 72 S HA 0.148 4.754 4.470 0.029 -0.119 0.281 72 S C -0.655 174.036 174.600 0.152 0.000 1.198 72 S CA -0.277 57.965 58.200 0.070 0.000 1.063 72 S CB 0.783 63.989 63.200 0.011 0.000 0.972 72 S HN 0.104 8.490 8.310 0.127 0.000 0.486 73 L N 3.455 124.731 121.223 0.089 0.000 3.094 73 L HA 0.348 4.836 4.340 0.247 0.000 0.254 73 L C -2.097 174.746 176.870 -0.045 0.000 1.298 73 L CA -0.507 54.400 54.840 0.112 0.000 1.050 73 L CB -0.520 41.617 42.059 0.131 0.000 1.420 73 L HN 0.472 8.604 8.230 0.029 0.116 0.548 74 V N -0.567 119.287 119.914 -0.099 0.000 2.483 74 V HA 0.185 4.233 4.120 -0.119 0.000 0.295 74 V C 1.259 177.260 176.094 -0.155 0.000 1.035 74 V CA -1.088 61.141 62.300 -0.118 0.000 0.896 74 V CB 1.412 33.180 31.823 -0.092 0.000 0.986 74 V HN -0.642 7.420 8.190 -0.097 0.070 0.447 75 G N 7.860 116.586 108.800 -0.123 0.000 2.305 75 G HA2 -0.298 3.630 3.960 -0.080 0.000 0.287 75 G HA3 -0.298 3.595 3.960 -0.111 0.000 0.287 75 G C -1.252 173.536 174.900 -0.187 0.000 1.036 75 G CA 0.983 46.012 45.100 -0.120 0.000 0.887 75 G HN 0.286 8.517 8.290 -0.097 0.000 0.505 76 V N -5.566 114.225 119.914 -0.205 0.000 2.789 76 V HA 0.427 4.366 4.120 -0.301 0.000 0.311 76 V C -1.571 174.477 176.094 -0.078 0.000 1.073 76 V CA -2.532 59.594 62.300 -0.290 0.000 0.921 76 V CB 2.546 33.919 31.823 -0.749 0.000 1.009 76 V HN -0.852 7.247 8.190 -0.147 0.003 0.426 77 T N 3.695 118.238 114.554 -0.019 0.000 2.930 77 T HA -0.045 4.327 4.350 0.035 0.000 0.306 77 T C 1.206 175.975 174.700 0.116 0.000 1.045 77 T CA -0.644 61.486 62.100 0.051 0.000 1.134 77 T CB 1.099 69.997 68.868 0.050 0.000 0.961 77 T HN -0.018 8.192 8.240 -0.049 0.000 0.545 78 Q N 7.513 127.368 119.800 0.092 0.000 2.142 78 Q HA -0.533 3.871 4.340 0.106 0.000 0.213 78 Q C 1.904 177.971 176.000 0.112 0.000 1.004 78 Q CA 4.591 60.453 55.803 0.099 0.000 0.883 78 Q CB -0.006 28.776 28.738 0.074 0.000 0.939 78 Q HN 0.594 8.907 8.270 0.072 0.000 0.413 79 N N -0.325 118.434 118.700 0.099 0.000 2.036 79 N HA -0.373 4.402 4.740 0.057 0.000 0.199 79 N C 1.796 177.370 175.510 0.107 0.000 1.036 79 N CA 3.138 56.240 53.050 0.086 0.000 0.870 79 N CB -0.794 37.742 38.487 0.082 0.000 1.055 79 N HN -0.546 7.893 8.380 0.086 -0.007 0.436 80 F N 0.965 120.917 119.950 0.003 0.000 2.043 80 F HA -0.464 4.061 4.527 -0.002 0.000 0.297 80 F C 0.888 176.688 175.800 -0.000 0.000 1.118 80 F CA 3.665 61.664 58.000 -0.001 0.000 1.202 80 F CB -0.182 38.815 39.000 -0.005 0.000 0.965 80 F HN -0.240 8.166 8.300 0.291 0.068 0.482 81 A N -1.753 121.236 122.820 0.282 0.000 1.892 81 A HA -0.522 3.874 4.320 0.125 0.000 0.218 81 A C 1.753 179.343 177.584 0.009 0.000 1.188 81 A CA 3.119 55.241 52.037 0.142 0.000 0.631 81 A CB -1.139 17.963 19.000 0.170 0.000 0.822 81 A HN -0.425 7.966 8.150 0.401 0.000 0.447 82 A N -1.945 120.890 122.820 0.025 0.000 1.908 82 A HA -0.368 3.963 4.320 0.018 0.000 0.218 82 A C 2.462 180.020 177.584 -0.043 0.000 1.181 82 A CA 3.183 55.223 52.037 0.005 0.000 0.627 82 A CB -0.889 18.122 19.000 0.019 0.000 0.818 82 A HN 0.909 8.904 8.150 0.063 0.193 0.445 83 T N 1.244 115.742 114.554 -0.093 0.000 2.708 83 T HA -0.440 3.857 4.350 -0.088 0.000 0.266 83 T C 2.120 176.713 174.700 -0.179 0.000 1.037 83 T CA 4.883 66.899 62.100 -0.140 0.000 1.146 83 T CB 0.080 68.838 68.868 -0.184 0.000 0.865 83 T HN 0.050 8.041 8.240 -0.087 0.197 0.435 84 V N 2.301 122.052 119.914 -0.270 0.000 2.233 84 V HA -0.491 3.475 4.120 -0.257 0.000 0.247 84 V C 1.437 177.466 176.094 -0.107 0.000 1.050 84 V CA 4.948 67.104 62.300 -0.239 0.000 1.010 84 V CB -0.216 31.433 31.823 -0.290 0.000 0.637 84 V HN 0.126 8.035 8.190 -0.353 0.070 0.444 85 L N -2.860 118.340 121.223 -0.039 0.000 2.263 85 L HA -0.411 3.981 4.340 0.085 0.000 0.216 85 L C 2.278 179.157 176.870 0.015 0.000 1.111 85 L CA 2.845 57.711 54.840 0.042 0.000 0.773 85 L CB -0.600 41.509 42.059 0.084 0.000 0.906 85 L HN 0.221 8.428 8.230 -0.038 0.000 0.439 86 R N -5.503 114.981 120.500 -0.026 0.000 2.210 86 R HA -0.165 4.172 4.340 -0.006 0.000 0.203 86 R C 0.633 176.909 176.300 -0.039 0.000 1.010 86 R CA 1.925 58.010 56.100 -0.025 0.000 1.008 86 R CB -0.023 30.257 30.300 -0.033 0.000 0.923 86 R HN -0.804 7.322 8.270 -0.053 0.112 0.469 87 N N -2.245 116.415 118.700 -0.066 0.000 2.333 87 N HA -0.012 4.692 4.740 -0.060 0.000 0.178 87 N C 0.786 176.258 175.510 -0.063 0.000 1.018 87 N CA 1.181 54.187 53.050 -0.073 0.000 0.882 87 N CB 1.071 39.494 38.487 -0.107 0.000 0.984 87 N HN -0.084 8.079 8.380 -0.085 0.166 0.434 88 T N 1.006 115.521 114.554 -0.065 0.000 2.836 88 T HA -0.372 3.917 4.350 -0.103 0.000 0.343 88 T C -0.451 174.225 174.700 -0.040 0.000 1.081 88 T CA 1.621 63.680 62.100 -0.068 0.000 1.126 88 T CB 0.369 69.209 68.868 -0.046 0.000 1.060 88 T HN 0.083 8.186 8.240 -0.064 0.098 0.536 89 K N 2.400 122.774 120.400 -0.043 0.000 2.208 89 K HA 0.203 4.514 4.320 -0.015 0.000 0.241 89 K C 1.462 178.056 176.600 -0.009 0.000 1.087 89 K CA -2.018 54.255 56.287 -0.024 0.000 0.883 89 K CB 2.881 35.362 32.500 -0.031 0.000 1.360 89 K HN -0.225 7.985 8.250 -0.066 0.000 0.496 90 G N 0.481 109.279 108.800 -0.003 0.000 2.870 90 G HA2 -0.359 3.610 3.960 0.015 0.000 0.237 90 G HA3 -0.359 3.603 3.960 0.004 0.000 0.237 90 G C -0.409 174.500 174.900 0.015 0.000 1.209 90 G CA 2.122 47.227 45.100 0.008 0.000 0.769 90 G HN 0.236 8.523 8.290 -0.006 0.000 0.704 91 N N 1.391 120.092 118.700 0.002 0.000 2.472 91 N HA 0.519 5.480 4.740 0.031 -0.202 0.277 91 N C -1.024 174.464 175.510 -0.037 0.000 1.081 91 N CA 0.296 53.348 53.050 0.003 0.000 0.973 91 N CB 1.743 40.228 38.487 -0.002 0.000 1.105 91 N HN -0.102 8.274 8.380 -0.007 0.000 0.470 92 V N 2.522 122.411 119.914 -0.041 0.000 2.709 92 V HA 0.220 4.575 4.120 -0.243 -0.381 0.308 92 V C -1.540 174.385 176.094 -0.281 0.000 1.062 92 V CA -1.903 60.255 62.300 -0.236 0.000 0.901 92 V CB 3.774 35.392 31.823 -0.342 0.000 1.003 92 V HN 1.074 9.166 8.190 0.040 0.123 0.425 93 R N 5.512 125.785 120.500 -0.377 0.000 2.215 93 R HA 0.341 4.799 4.340 -0.082 -0.168 0.337 93 R C -0.849 175.235 176.300 -0.359 0.000 1.010 93 R CA -1.214 54.745 56.100 -0.234 0.000 0.871 93 R CB 0.959 31.178 30.300 -0.134 0.000 1.134 93 R HN 0.049 8.318 8.270 -0.387 -0.231 0.477 94 F N 6.296 126.215 119.950 -0.052 0.000 2.404 94 F HA 0.338 4.968 4.527 -0.083 -0.153 0.354 94 F C -0.060 175.642 175.800 -0.164 0.000 1.122 94 F CA -0.888 57.057 58.000 -0.090 0.000 1.080 94 F CB 1.773 40.727 39.000 -0.076 0.000 1.131 94 F HN 1.322 9.641 8.300 0.221 0.114 0.471 95 V N 6.800 126.683 119.914 -0.053 0.000 2.284 95 V HA 0.261 4.376 4.120 -0.282 -0.164 0.260 95 V C -1.035 174.865 176.094 -0.324 0.000 1.084 95 V CA -0.430 61.746 62.300 -0.207 0.000 0.894 95 V CB 0.381 32.125 31.823 -0.131 0.000 1.119 95 V HN 0.795 8.851 8.190 -0.034 0.114 0.484 96 I N 6.412 126.581 120.570 -0.668 0.000 2.823 96 I HA 0.573 4.822 4.170 -0.302 -0.260 0.290 96 I C 0.020 175.806 176.117 -0.552 0.000 1.091 96 I CA -3.430 57.503 61.300 -0.611 0.000 1.365 96 I CB 0.353 38.008 38.000 -0.574 0.000 1.427 96 I HN -0.343 7.286 8.210 -0.969 0.000 0.583 97 G N 2.009 110.713 108.800 -0.159 0.000 2.660 97 G HA2 0.331 4.459 3.960 0.052 0.000 0.305 97 G HA3 0.331 4.289 3.960 -0.004 0.000 0.305 97 G C -2.070 172.925 174.900 0.157 0.000 1.329 97 G CA -0.859 44.252 45.100 0.020 0.000 1.000 97 G HN -0.269 7.959 8.290 -0.103 0.000 0.514 98 R N 3.420 124.095 120.500 0.293 0.000 2.540 98 R HA 0.288 4.746 4.340 0.197 0.000 0.287 98 R C -0.414 175.972 176.300 0.143 0.000 0.980 98 R CA -1.640 54.599 56.100 0.232 0.000 0.966 98 R CB 3.336 33.786 30.300 0.250 0.000 1.106 98 R HN 0.300 8.718 8.270 0.416 0.102 0.480 99 E N 3.079 123.342 120.200 0.104 0.000 2.328 99 E HA -0.174 4.221 4.350 0.075 0.000 0.265 99 E C -0.237 176.396 176.600 0.055 0.000 1.057 99 E CA 1.265 57.709 56.400 0.073 0.000 0.916 99 E CB 0.189 29.925 29.700 0.060 0.000 0.993 99 E HN 0.293 8.715 8.360 0.103 0.000 0.446 100 K N 6.714 127.144 120.400 0.050 0.000 2.168 100 K HA 0.190 4.528 4.320 0.029 0.000 0.258 100 K C -1.025 175.589 176.600 0.024 0.000 1.010 100 K CA -1.335 54.973 56.287 0.034 0.000 0.929 100 K CB -0.119 32.403 32.500 0.036 0.000 0.998 100 K HN 0.192 8.475 8.250 0.054 0.000 0.479 101 P HA 0.129 4.556 4.420 0.012 0.000 0.277 101 P C -1.428 175.879 177.300 0.012 0.000 1.276 101 P CA -0.366 62.740 63.100 0.011 0.000 0.788 101 P CB 0.573 32.276 31.700 0.005 0.000 1.114 102 S N -1.550 114.155 115.700 0.009 0.000 2.548 102 S HA 0.045 4.521 4.470 0.009 0.000 0.168 102 S C -1.087 173.517 174.600 0.006 0.000 1.068 102 S CA 0.281 58.486 58.200 0.009 0.000 1.129 102 S CB 0.315 63.521 63.200 0.011 0.000 1.435 102 S HN -0.063 8.252 8.310 0.008 0.000 0.410 103 G N 3.371 112.174 108.800 0.005 0.000 2.375 103 G HA2 -0.134 3.828 3.960 0.004 0.000 0.663 103 G HA3 -0.134 3.828 3.960 0.004 0.000 0.663 103 G C -3.280 171.621 174.900 0.002 0.000 1.391 103 G CA -0.623 44.479 45.100 0.004 0.000 0.949 103 G HN -0.137 8.156 8.290 0.005 0.000 0.646 104 P HA 0.199 4.619 4.420 0.000 0.000 0.282 104 P C -1.252 176.048 177.300 0.000 0.000 1.262 104 P CA -0.380 62.720 63.100 0.001 0.000 0.773 104 P CB 0.598 32.298 31.700 0.000 0.000 0.879 105 S N 3.108 118.807 115.700 -0.001 0.000 2.542 105 S HA 0.122 4.592 4.470 -0.000 0.000 0.293 105 S C -0.214 174.385 174.600 -0.002 0.000 1.089 105 S CA -0.652 57.548 58.200 -0.001 0.000 0.961 105 S CB 1.579 64.778 63.200 -0.001 0.000 1.062 105 S HN 0.071 8.380 8.310 -0.001 0.000 0.483 106 S N 2.794 118.493 115.700 -0.002 0.000 2.584 106 S HA 0.081 4.550 4.470 -0.002 0.000 0.273 106 S C 0.956 175.554 174.600 -0.003 0.000 1.311 106 S CA 0.164 58.363 58.200 -0.002 0.000 1.034 106 S CB 0.570 63.769 63.200 -0.002 0.000 0.939 106 S HN 0.173 8.482 8.310 -0.001 0.000 0.513 107 G N 0.000 108.798 108.800 -0.003 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 107 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 107 G HN 0.000 8.288 8.290 -0.003 0.000 0.925