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 1wx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVSG REPSSRIIRV SVKTPQDCHE FFLAENSNVR RFKKQISKYL DATA SEQUENCE HCNADRLVLI FTGKILRDQD ILSQRGILDG STVHVVVRSH 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.314 116.016 115.700 0.003 0.000 2.638 2 S HA 0.849 5.321 4.470 0.004 0.000 0.302 2 S C -0.757 173.845 174.600 0.004 0.000 1.096 2 S CA -0.438 57.764 58.200 0.004 0.000 0.953 2 S CB 2.990 66.192 63.200 0.004 0.000 1.107 2 S HN 0.531 8.843 8.310 0.003 0.000 0.503 3 S N -0.351 115.352 115.700 0.005 0.000 2.638 3 S HA 0.869 5.342 4.470 0.005 0.000 0.274 3 S C -1.144 173.460 174.600 0.006 0.000 1.157 3 S CA -0.965 57.238 58.200 0.005 0.000 0.826 3 S CB 1.633 64.836 63.200 0.006 0.000 1.139 3 S HN 0.642 8.955 8.310 0.005 0.000 0.474 4 G N -0.338 108.466 108.800 0.007 0.000 2.827 4 G HA2 0.735 4.700 3.960 0.009 0.000 0.296 4 G HA3 0.735 4.700 3.960 0.008 0.000 0.296 4 G C -2.065 172.840 174.900 0.010 0.000 1.362 4 G CA -1.024 44.081 45.100 0.008 0.000 0.809 4 G HN 0.547 8.841 8.290 0.007 0.000 0.522 5 S N -1.571 114.136 115.700 0.011 0.000 2.586 5 S HA 0.564 5.041 4.470 0.012 0.000 0.296 5 S C -1.531 173.078 174.600 0.016 0.000 1.120 5 S CA -0.206 58.002 58.200 0.013 0.000 0.927 5 S CB 1.139 64.347 63.200 0.013 0.000 1.114 5 S HN 0.319 8.636 8.310 0.012 0.000 0.453 6 S N 2.126 117.836 115.700 0.016 0.000 2.667 6 S HA 0.986 5.469 4.470 0.022 0.000 0.292 6 S C -1.452 173.161 174.600 0.020 0.000 1.126 6 S CA -0.303 57.909 58.200 0.019 0.000 0.881 6 S CB 1.831 65.042 63.200 0.018 0.000 1.132 6 S HN 0.454 8.773 8.310 0.015 0.000 0.492 7 G N 0.804 109.618 108.800 0.024 0.000 2.336 7 G HA2 -0.013 3.960 3.960 0.022 0.000 0.300 7 G HA3 -0.013 3.961 3.960 0.023 0.000 0.300 7 G C -2.482 172.436 174.900 0.030 0.000 1.375 7 G CA -0.184 44.931 45.100 0.024 0.000 0.885 7 G HN -0.122 8.184 8.290 0.026 0.000 0.599 8 V N -2.379 117.553 119.914 0.030 0.000 2.498 8 V HA 0.282 4.426 4.120 0.039 0.000 0.283 8 V C -1.098 175.017 176.094 0.034 0.000 1.015 8 V CA -0.520 61.800 62.300 0.035 0.000 0.867 8 V CB 1.960 33.803 31.823 0.033 0.000 1.025 8 V HN -0.031 8.175 8.190 0.026 0.000 0.441 9 S N 7.223 122.947 115.700 0.040 0.000 2.414 9 S HA 0.126 4.617 4.470 0.034 0.000 0.290 9 S C -0.132 174.495 174.600 0.044 0.000 1.160 9 S CA 0.212 58.436 58.200 0.041 0.000 1.069 9 S CB 0.032 63.260 63.200 0.046 0.000 1.012 9 S HN 0.405 8.741 8.310 0.043 0.000 0.510 10 G N 4.286 113.108 108.800 0.037 0.000 1.968 10 G HA2 -0.052 3.930 3.960 0.038 0.000 0.183 10 G HA3 -0.052 3.932 3.960 0.040 0.000 0.183 10 G C -1.089 173.828 174.900 0.027 0.000 1.665 10 G CA 0.070 45.192 45.100 0.036 0.000 1.015 10 G HN -0.133 8.176 8.290 0.032 0.000 0.624 11 R N 0.447 120.961 120.500 0.023 0.000 2.167 11 R HA 0.107 4.457 4.340 0.017 0.000 0.195 11 R C -0.253 176.056 176.300 0.015 0.000 1.027 11 R CA 0.776 56.887 56.100 0.018 0.000 1.114 11 R CB 0.578 30.887 30.300 0.016 0.000 1.075 11 R HN 0.065 8.350 8.270 0.024 0.000 0.538 12 E N -0.975 119.235 120.200 0.016 0.000 2.392 12 E HA 0.229 4.587 4.350 0.013 0.000 0.281 12 E C -2.817 173.793 176.600 0.016 0.000 1.088 12 E CA -1.948 54.460 56.400 0.014 0.000 0.850 12 E CB 0.719 30.424 29.700 0.009 0.000 1.267 12 E HN -0.224 8.146 8.360 0.018 0.000 0.438 13 P HA 0.327 4.760 4.420 0.021 0.000 0.271 13 P C -1.104 176.203 177.300 0.012 0.000 1.380 13 P CA -0.166 62.945 63.100 0.018 0.000 0.992 13 P CB 0.116 31.829 31.700 0.021 0.000 1.230 14 S N 3.756 119.461 115.700 0.010 0.000 2.355 14 S HA -0.063 4.410 4.470 0.005 0.000 0.216 14 S C 0.068 174.669 174.600 0.002 0.000 1.037 14 S CA 0.768 58.971 58.200 0.005 0.000 0.955 14 S CB 0.550 63.753 63.200 0.004 0.000 0.877 14 S HN 0.249 8.566 8.310 0.011 0.000 0.488 15 S N 1.157 116.856 115.700 -0.001 0.000 2.624 15 S HA 0.045 4.510 4.470 -0.009 0.000 0.263 15 S C -0.746 173.850 174.600 -0.008 0.000 1.287 15 S CA -0.216 57.978 58.200 -0.009 0.000 0.990 15 S CB 0.881 64.071 63.200 -0.017 0.000 0.950 15 S HN -0.128 8.182 8.310 0.001 0.000 0.561 16 R N 1.684 122.175 120.500 -0.016 0.000 2.343 16 R HA -0.046 4.293 4.340 -0.002 0.000 0.326 16 R C -0.726 175.560 176.300 -0.023 0.000 1.055 16 R CA -0.450 55.642 56.100 -0.014 0.000 0.961 16 R CB -0.500 29.787 30.300 -0.022 0.000 0.978 16 R HN 0.264 8.521 8.270 -0.021 0.000 0.443 17 I N 4.790 125.362 120.570 0.003 0.000 2.779 17 I HA -0.052 4.261 4.170 -0.027 -0.159 0.285 17 I C 0.795 176.886 176.117 -0.043 0.000 1.134 17 I CA -0.467 60.836 61.300 0.006 0.000 1.398 17 I CB 0.189 38.245 38.000 0.093 0.000 1.404 17 I HN 0.215 8.439 8.210 0.023 0.000 0.587 18 I N -1.880 118.601 120.570 -0.148 0.000 2.934 18 I HA 0.543 4.587 4.170 -0.211 0.000 0.306 18 I C -1.973 173.786 176.117 -0.596 0.000 1.110 18 I CA -2.514 58.623 61.300 -0.272 0.000 1.019 18 I CB 4.365 42.229 38.000 -0.227 0.000 1.227 18 I HN 0.317 8.432 8.210 -0.159 0.000 0.434 19 R N 3.935 123.988 120.500 -0.744 0.000 2.235 19 R HA 0.234 3.550 4.340 -1.921 -0.128 0.338 19 R C -0.994 175.021 176.300 -0.475 0.000 1.087 19 R CA -0.540 54.889 56.100 -1.117 0.000 0.948 19 R CB 0.281 30.030 30.300 -0.919 0.000 1.099 19 R HN 0.017 8.173 8.270 -0.477 -0.172 0.483 20 V N 8.961 128.668 119.914 -0.344 0.000 2.350 20 V HA 0.304 4.494 4.120 -0.105 -0.133 0.276 20 V C -1.185 174.948 176.094 0.066 0.000 1.028 20 V CA -1.325 60.906 62.300 -0.114 0.000 0.860 20 V CB 0.895 32.598 31.823 -0.199 0.000 0.990 20 V HN 1.106 9.067 8.190 -0.381 0.000 0.453 21 S N 9.366 125.102 115.700 0.060 0.000 2.430 21 S HA 0.016 4.656 4.470 0.133 -0.090 0.282 21 S C -1.165 173.497 174.600 0.103 0.000 1.186 21 S CA 1.244 59.499 58.200 0.093 0.000 1.060 21 S CB 0.040 63.264 63.200 0.041 0.000 0.966 21 S HN 1.275 9.489 8.310 0.028 0.113 0.501 22 V N 8.919 128.933 119.914 0.168 0.000 2.432 22 V HA 0.316 4.650 4.120 -0.004 -0.216 0.271 22 V C -0.958 175.149 176.094 0.022 0.000 1.046 22 V CA -0.214 62.119 62.300 0.054 0.000 0.945 22 V CB 0.667 32.447 31.823 -0.072 0.000 0.992 22 V HN 1.083 9.349 8.190 0.295 0.101 0.471 23 K N 9.509 129.837 120.400 -0.120 0.000 2.253 23 K HA 0.332 4.614 4.320 -0.063 0.000 0.277 23 K C -1.003 175.561 176.600 -0.059 0.000 1.053 23 K CA -1.353 54.833 56.287 -0.169 0.000 0.892 23 K CB 1.660 33.830 32.500 -0.549 0.000 1.102 23 K HN 0.955 8.986 8.250 -0.183 0.108 0.469 24 T N 3.462 118.033 114.554 0.029 0.000 2.940 24 T HA 0.667 5.045 4.350 0.047 0.000 0.288 24 T C -1.589 173.154 174.700 0.071 0.000 1.033 24 T CA -3.509 58.627 62.100 0.061 0.000 1.033 24 T CB 0.594 69.521 68.868 0.097 0.000 1.079 24 T HN 0.185 8.457 8.240 0.054 0.000 0.496 25 P HA 0.097 4.559 4.420 0.070 0.000 0.235 25 P C -1.282 176.052 177.300 0.056 0.000 1.765 25 P CA 0.287 63.425 63.100 0.062 0.000 1.034 25 P CB -1.347 30.384 31.700 0.051 0.000 1.984 26 Q N -1.298 118.540 119.800 0.063 0.000 6.207 26 Q HA -0.111 4.260 4.340 0.051 0.000 0.310 26 Q C -0.985 175.056 176.000 0.069 0.000 0.834 26 Q CA 0.374 56.213 55.803 0.060 0.000 0.718 26 Q CB 1.331 30.104 28.738 0.058 0.000 0.674 26 Q HN 0.487 8.751 8.270 0.068 0.047 0.711 27 D N -1.408 119.046 120.400 0.090 0.000 2.801 27 D HA 0.387 5.076 4.640 0.081 0.000 0.277 27 D C -2.015 174.355 176.300 0.116 0.000 1.125 27 D CA -0.955 53.107 54.000 0.103 0.000 1.102 27 D CB 4.114 44.995 40.800 0.134 0.000 1.400 27 D HN -0.488 7.941 8.370 0.100 0.000 0.601 28 C N -1.860 117.517 119.300 0.128 0.000 2.563 28 C HA 0.438 5.070 4.460 0.125 -0.097 0.314 28 C C -1.645 173.464 174.990 0.198 0.000 1.199 28 C CA -2.139 56.955 59.018 0.128 0.000 1.564 28 C CB 3.640 31.418 27.740 0.064 0.000 2.173 28 C HN 0.045 8.348 8.230 0.122 0.000 0.485 29 H N 2.363 121.515 119.070 0.136 0.000 2.980 29 H HA 0.231 4.843 4.556 0.094 0.000 0.367 29 H C -1.873 173.596 175.328 0.235 0.000 1.206 29 H CA -0.117 56.030 56.048 0.164 0.000 1.126 29 H CB 4.309 34.202 29.762 0.219 0.000 1.838 29 H HN 0.815 9.255 8.280 0.266 0.000 0.552 30 E N 2.482 122.764 120.200 0.136 0.000 2.176 30 E HA 0.325 4.997 4.350 0.328 -0.125 0.267 30 E C -1.985 174.846 176.600 0.385 0.000 0.893 30 E CA -1.096 55.467 56.400 0.272 0.000 0.761 30 E CB 2.208 32.016 29.700 0.180 0.000 1.133 30 E HN 0.117 8.277 8.360 -0.333 0.000 0.409 31 F N 3.717 123.793 119.950 0.210 0.000 2.480 31 F HA 0.199 4.907 4.527 0.300 0.000 0.329 31 F C -2.052 173.842 175.800 0.157 0.000 1.091 31 F CA -0.844 57.309 58.000 0.254 0.000 0.972 31 F CB 3.658 42.831 39.000 0.289 0.000 1.150 31 F HN 0.788 9.326 8.300 0.569 0.104 0.467 32 F N 2.846 122.860 119.950 0.106 0.000 2.430 32 F HA 0.881 5.689 4.527 0.014 -0.272 0.362 32 F C -0.803 175.013 175.800 0.027 0.000 1.103 32 F CA -1.507 56.511 58.000 0.030 0.000 1.045 32 F CB 1.561 40.552 39.000 -0.014 0.000 1.276 32 F HN 0.271 8.831 8.300 0.434 0.000 0.444 33 L N 0.685 121.942 121.223 0.057 0.000 2.341 33 L HA 0.632 5.023 4.340 0.084 0.000 0.254 33 L C -2.223 174.613 176.870 -0.056 0.000 1.040 33 L CA -3.178 51.680 54.840 0.030 0.000 0.837 33 L CB 2.935 45.030 42.059 0.060 0.000 1.425 33 L HN -0.209 7.967 8.230 -0.089 0.000 0.414 34 A N -1.324 121.478 122.820 -0.031 0.000 2.566 34 A HA -0.205 4.091 4.320 -0.040 0.000 0.245 34 A C 0.857 178.375 177.584 -0.111 0.000 1.056 34 A CA 0.747 52.754 52.037 -0.050 0.000 0.757 34 A CB 0.027 19.012 19.000 -0.024 0.000 0.979 34 A HN 0.576 8.728 8.150 0.004 0.000 0.508 35 E N 3.638 123.766 120.200 -0.119 0.000 2.265 35 E HA -0.399 3.817 4.350 -0.223 0.000 0.196 35 E C 0.168 176.688 176.600 -0.133 0.000 0.996 35 E CA 2.820 59.126 56.400 -0.158 0.000 0.832 35 E CB 0.005 29.624 29.700 -0.136 0.000 0.756 35 E HN 0.214 8.519 8.360 -0.092 0.000 0.491 36 N N -3.952 114.694 118.700 -0.089 0.000 2.455 36 N HA 0.058 4.752 4.740 -0.078 0.000 0.258 36 N C -0.999 174.480 175.510 -0.051 0.000 1.158 36 N CA -1.771 51.239 53.050 -0.067 0.000 0.893 36 N CB -1.277 37.182 38.487 -0.046 0.000 1.173 36 N HN -0.021 8.285 8.380 -0.074 0.029 0.503 37 S N 1.725 117.387 115.700 -0.065 0.000 2.420 37 S HA 0.114 4.577 4.470 -0.011 0.000 0.313 37 S C -0.468 174.127 174.600 -0.007 0.000 1.079 37 S CA -1.538 56.645 58.200 -0.027 0.000 1.104 37 S CB 1.052 64.241 63.200 -0.019 0.000 0.969 37 S HN -0.599 7.559 8.310 -0.104 0.089 0.471 38 N N 4.834 123.539 118.700 0.008 0.000 2.181 38 N HA -0.364 4.482 4.740 0.003 -0.104 0.251 38 N C 0.865 176.413 175.510 0.063 0.000 1.234 38 N CA 0.649 53.711 53.050 0.021 0.000 0.835 38 N CB -0.027 38.472 38.487 0.021 0.000 1.082 38 N HN 0.391 8.774 8.380 0.006 0.000 0.460 39 V N 1.819 121.773 119.914 0.067 0.000 2.277 39 V HA -0.586 3.657 4.120 0.205 0.000 0.253 39 V C 1.781 177.939 176.094 0.107 0.000 1.067 39 V CA 5.224 67.594 62.300 0.117 0.000 1.047 39 V CB -0.153 31.713 31.823 0.071 0.000 0.649 39 V HN 0.946 9.045 8.190 0.038 0.114 0.447 40 R N -1.665 118.871 120.500 0.060 0.000 2.132 40 R HA -0.506 3.846 4.340 0.021 0.000 0.233 40 R C 1.865 178.205 176.300 0.067 0.000 1.125 40 R CA 3.874 59.999 56.100 0.042 0.000 0.914 40 R CB -0.281 30.037 30.300 0.030 0.000 0.845 40 R HN -0.769 7.532 8.270 0.046 -0.004 0.431 41 R N -1.987 118.562 120.500 0.082 0.000 2.162 41 R HA -0.382 4.005 4.340 0.079 0.000 0.245 41 R C 2.575 178.981 176.300 0.176 0.000 1.129 41 R CA 3.205 59.366 56.100 0.102 0.000 0.940 41 R CB -0.626 29.725 30.300 0.085 0.000 0.875 41 R HN -0.131 8.178 8.270 0.066 0.000 0.437 42 F N -1.076 118.872 119.950 -0.003 0.000 2.115 42 F HA -0.317 4.220 4.527 0.016 0.000 0.300 42 F C 1.487 177.269 175.800 -0.030 0.000 1.092 42 F CA 1.765 59.757 58.000 -0.012 0.000 1.245 42 F CB -0.479 38.496 39.000 -0.041 0.000 0.995 42 F HN -0.339 8.127 8.300 0.278 0.000 0.481 43 K N -1.589 118.780 120.400 -0.051 0.000 2.002 43 K HA -0.460 3.622 4.320 -0.396 0.000 0.209 43 K C 2.299 178.856 176.600 -0.073 0.000 1.048 43 K CA 3.347 59.524 56.287 -0.184 0.000 0.930 43 K CB -0.326 32.104 32.500 -0.116 0.000 0.714 43 K HN -0.100 8.072 8.250 0.046 0.105 0.438 44 K N -0.306 120.101 120.400 0.011 0.000 2.077 44 K HA -0.403 3.930 4.320 0.022 0.000 0.213 44 K C 2.884 179.529 176.600 0.076 0.000 1.051 44 K CA 3.360 59.671 56.287 0.040 0.000 0.929 44 K CB -0.380 32.153 32.500 0.056 0.000 0.715 44 K HN -0.061 8.207 8.250 0.029 0.000 0.451 45 Q N -2.131 117.751 119.800 0.136 0.000 2.173 45 Q HA -0.343 4.121 4.340 0.207 0.000 0.208 45 Q C 2.420 178.598 176.000 0.296 0.000 0.989 45 Q CA 3.341 59.291 55.803 0.246 0.000 0.872 45 Q CB -0.004 28.975 28.738 0.401 0.000 0.909 45 Q HN -0.319 8.050 8.270 0.152 -0.007 0.420 46 I N -1.050 119.579 120.570 0.098 0.000 2.233 46 I HA -0.440 3.909 4.170 0.298 0.000 0.243 46 I C 1.717 177.876 176.117 0.070 0.000 1.093 46 I CA 3.637 64.964 61.300 0.043 0.000 1.380 46 I CB -0.054 37.773 38.000 -0.288 0.000 1.067 46 I HN 0.302 8.358 8.210 -0.038 0.131 0.413 47 S N 0.621 116.327 115.700 0.011 0.000 2.419 47 S HA -0.360 4.104 4.470 -0.010 0.000 0.235 47 S C 1.866 176.457 174.600 -0.015 0.000 1.019 47 S CA 3.192 61.393 58.200 0.001 0.000 0.982 47 S CB -0.755 62.449 63.200 0.007 0.000 0.789 47 S HN 0.001 8.239 8.310 -0.011 0.066 0.490 48 K N 1.010 121.418 120.400 0.014 0.000 2.001 48 K HA -0.285 4.021 4.320 -0.024 0.000 0.208 48 K C 2.277 178.699 176.600 -0.297 0.000 1.048 48 K CA 3.041 59.305 56.287 -0.038 0.000 0.932 48 K CB -0.113 32.419 32.500 0.052 0.000 0.715 48 K HN -0.171 7.987 8.250 0.071 0.135 0.437 49 Y N -0.710 119.428 120.300 -0.271 0.000 2.134 49 Y HA -0.237 3.984 4.550 -0.549 0.000 0.283 49 Y C 1.592 177.227 175.900 -0.441 0.000 1.108 49 Y CA 2.675 60.544 58.100 -0.387 0.000 1.096 49 Y CB 0.318 38.722 38.460 -0.094 0.000 1.005 49 Y HN -0.802 7.600 8.280 0.203 0.000 0.487 50 L N -1.627 119.488 121.223 -0.180 0.000 2.197 50 L HA -0.375 3.774 4.340 -0.317 0.000 0.215 50 L C -0.005 176.800 176.870 -0.107 0.000 1.095 50 L CA 2.362 57.093 54.840 -0.182 0.000 0.764 50 L CB -0.158 41.893 42.059 -0.014 0.000 0.897 50 L HN 0.043 8.386 8.230 0.189 0.000 0.436 51 H N -6.524 112.511 119.070 -0.059 0.000 2.862 51 H HA -0.338 4.335 4.556 -0.016 -0.127 0.290 51 H C -0.464 174.845 175.328 -0.033 0.000 1.211 51 H CA 0.971 56.991 56.048 -0.046 0.000 1.140 51 H CB -2.774 26.939 29.762 -0.081 0.000 1.341 51 H HN -0.264 7.627 8.280 -0.299 0.210 0.392 52 C N -2.796 116.531 119.300 0.045 0.000 2.560 52 C HA 0.220 4.701 4.460 0.035 0.000 0.359 52 C C -1.544 173.460 174.990 0.022 0.000 2.885 52 C CA -3.426 55.608 59.018 0.027 0.000 1.861 52 C CB 3.317 31.059 27.740 0.004 0.000 2.588 52 C HN -0.293 7.931 8.230 0.008 0.011 0.397 53 N N 0.152 118.857 118.700 0.009 0.000 2.372 53 N HA 0.139 4.887 4.740 0.014 0.000 0.285 53 N C 0.182 175.689 175.510 -0.006 0.000 1.008 53 N CA -0.328 52.727 53.050 0.007 0.000 0.880 53 N CB 2.654 41.146 38.487 0.009 0.000 1.239 53 N HN 0.004 8.386 8.380 0.004 0.000 0.484 54 A N 3.786 126.602 122.820 -0.006 0.000 2.172 54 A HA -0.243 4.056 4.320 -0.035 0.000 0.216 54 A C 0.266 177.840 177.584 -0.017 0.000 1.154 54 A CA 2.334 54.360 52.037 -0.018 0.000 0.701 54 A CB -0.335 18.660 19.000 -0.009 0.000 0.789 54 A HN 0.722 8.874 8.150 0.003 0.000 0.465 55 D N -5.773 114.622 120.400 -0.008 0.000 2.347 55 D HA -0.120 4.515 4.640 -0.008 0.000 0.213 55 D C 0.349 176.643 176.300 -0.010 0.000 0.985 55 D CA 1.363 55.359 54.000 -0.007 0.000 0.879 55 D CB 0.077 40.877 40.800 -0.001 0.000 0.919 55 D HN 0.122 8.434 8.370 -0.003 0.057 0.526 56 R N -4.401 116.092 120.500 -0.011 0.000 2.476 56 R HA 0.211 4.544 4.340 -0.011 0.000 0.276 56 R C -0.731 175.556 176.300 -0.022 0.000 0.941 56 R CA -1.164 54.930 56.100 -0.011 0.000 1.088 56 R CB 1.366 31.667 30.300 0.001 0.000 1.216 56 R HN -0.180 7.902 8.270 -0.012 0.181 0.533 57 L N 0.267 121.469 121.223 -0.036 0.000 2.371 57 L HA 0.435 5.011 4.340 -0.057 -0.270 0.272 57 L C -0.761 176.073 176.870 -0.061 0.000 1.124 57 L CA -0.438 54.366 54.840 -0.060 0.000 0.816 57 L CB 1.225 43.231 42.059 -0.088 0.000 1.129 57 L HN -0.659 7.415 8.230 -0.033 0.136 0.448 58 V N 1.725 121.598 119.914 -0.068 0.000 2.638 58 V HA 0.220 4.313 4.120 -0.046 0.000 0.306 58 V C -1.796 174.258 176.094 -0.066 0.000 1.052 58 V CA -2.300 59.969 62.300 -0.052 0.000 0.885 58 V CB 3.106 34.911 31.823 -0.030 0.000 0.999 58 V HN -0.210 7.936 8.190 -0.074 0.000 0.424 59 L N 5.973 127.167 121.223 -0.049 0.000 2.276 59 L HA 0.171 4.455 4.340 -0.093 0.000 0.286 59 L C -1.129 175.769 176.870 0.047 0.000 1.061 59 L CA -0.554 54.268 54.840 -0.030 0.000 0.807 59 L CB 1.114 43.170 42.059 -0.004 0.000 1.177 59 L HN 0.441 8.652 8.230 -0.031 0.000 0.429 60 I N 4.637 125.261 120.570 0.089 0.000 2.503 60 I HA 0.217 4.626 4.170 0.118 -0.168 0.282 60 I C -2.325 173.927 176.117 0.225 0.000 1.059 60 I CA -0.330 61.046 61.300 0.127 0.000 1.081 60 I CB 2.178 40.221 38.000 0.073 0.000 1.210 60 I HN -0.010 8.248 8.210 0.079 0.000 0.450 61 F N 9.085 129.080 119.950 0.075 0.000 2.403 61 F HA 0.624 5.220 4.527 0.115 0.000 0.355 61 F C -0.276 175.563 175.800 0.064 0.000 1.119 61 F CA -1.420 56.632 58.000 0.086 0.000 1.007 61 F CB 2.899 41.944 39.000 0.074 0.000 1.194 61 F HN 0.218 8.704 8.300 0.310 0.000 0.443 62 T N 8.354 122.612 114.554 -0.493 0.000 5.979 62 T HA -0.369 3.743 4.350 -0.397 0.000 0.273 62 T C -0.119 174.460 174.700 -0.202 0.000 2.195 62 T CA 1.629 63.441 62.100 -0.479 0.000 3.693 62 T CB -0.259 68.147 68.868 -0.770 0.000 0.944 62 T HN 0.941 9.024 8.240 -0.262 0.000 1.117 63 G N -3.446 105.285 108.800 -0.115 0.000 2.238 63 G HA2 -0.367 3.513 3.960 -0.134 0.000 0.217 63 G HA3 -0.367 3.526 3.960 -0.112 0.000 0.217 63 G C -1.003 173.868 174.900 -0.047 0.000 0.996 63 G CA -0.184 44.856 45.100 -0.100 0.000 0.632 63 G HN 0.112 8.293 8.290 -0.063 0.071 0.503 64 K N 2.503 122.895 120.400 -0.012 0.000 2.227 64 K HA 0.201 4.526 4.320 0.008 0.000 0.280 64 K C -1.007 175.635 176.600 0.069 0.000 1.041 64 K CA -1.204 55.101 56.287 0.029 0.000 0.905 64 K CB 0.791 33.320 32.500 0.048 0.000 1.068 64 K HN -0.655 7.512 8.250 -0.029 0.066 0.470 65 I N 4.084 124.679 120.570 0.043 0.000 2.588 65 I HA 0.051 4.453 4.170 0.058 -0.197 0.283 65 I C 0.036 176.188 176.117 0.058 0.000 1.119 65 I CA 0.783 62.110 61.300 0.046 0.000 1.419 65 I CB 0.177 38.188 38.000 0.018 0.000 1.394 65 I HN 0.389 8.613 8.210 0.023 0.000 0.562 66 L N 2.562 123.825 121.223 0.066 0.000 2.492 66 L HA 0.234 4.608 4.340 0.057 0.000 0.263 66 L C -0.895 175.995 176.870 0.033 0.000 1.062 66 L CA -1.242 53.633 54.840 0.058 0.000 0.817 66 L CB 1.441 43.545 42.059 0.075 0.000 1.441 66 L HN 0.072 8.238 8.230 0.066 0.104 0.493 67 R N -1.597 118.919 120.500 0.027 0.000 2.628 67 R HA 0.225 4.572 4.340 0.013 0.000 0.288 67 R C -0.223 176.087 176.300 0.017 0.000 0.980 67 R CA -1.851 54.258 56.100 0.016 0.000 0.891 67 R CB 2.906 33.213 30.300 0.012 0.000 1.188 67 R HN 0.106 8.392 8.270 0.028 0.000 0.450 68 D N 3.032 123.440 120.400 0.013 0.000 2.239 68 D HA -0.416 4.328 4.640 0.025 -0.090 0.202 68 D C 0.444 176.753 176.300 0.015 0.000 0.993 68 D CA 3.042 57.052 54.000 0.017 0.000 0.874 68 D CB -0.036 40.770 40.800 0.011 0.000 0.922 68 D HN 0.551 8.926 8.370 0.008 0.000 0.464 69 Q N -2.466 117.340 119.800 0.010 0.000 2.244 69 Q HA 0.111 4.456 4.340 0.007 0.000 0.239 69 Q C -0.994 175.009 176.000 0.005 0.000 0.890 69 Q CA -0.027 55.781 55.803 0.007 0.000 0.964 69 Q CB -0.611 28.130 28.738 0.005 0.000 1.076 69 Q HN -0.035 8.209 8.270 0.009 0.032 0.447 70 D N -0.752 119.651 120.400 0.006 0.000 2.964 70 D HA 0.276 4.913 4.640 -0.006 0.000 0.234 70 D C -1.995 174.300 176.300 -0.009 0.000 1.223 70 D CA -1.152 52.847 54.000 -0.002 0.000 0.889 70 D CB 4.393 45.195 40.800 0.003 0.000 1.609 70 D HN -0.149 8.125 8.370 0.012 0.103 0.523 71 I N 0.966 121.520 120.570 -0.028 0.000 2.886 71 I HA -0.090 4.059 4.170 -0.035 0.000 0.299 71 I C 0.998 177.062 176.117 -0.089 0.000 1.044 71 I CA -0.541 60.730 61.300 -0.048 0.000 1.310 71 I CB 0.693 38.663 38.000 -0.050 0.000 1.441 71 I HN 0.199 8.392 8.210 -0.028 0.000 0.578 72 L N 3.928 125.074 121.223 -0.127 0.000 1.950 72 L HA -0.398 3.805 4.340 -0.228 0.000 0.210 72 L C 2.118 178.835 176.870 -0.256 0.000 1.079 72 L CA 4.011 58.719 54.840 -0.221 0.000 0.754 72 L CB -0.680 41.214 42.059 -0.274 0.000 0.889 72 L HN 0.488 8.649 8.230 -0.115 0.000 0.433 73 S N -1.356 114.224 115.700 -0.200 0.000 2.380 73 S HA -0.486 4.050 4.470 -0.195 -0.183 0.229 73 S C 2.185 176.702 174.600 -0.138 0.000 1.050 73 S CA 3.343 61.444 58.200 -0.166 0.000 1.100 73 S CB -0.406 62.725 63.200 -0.114 0.000 0.984 73 S HN -0.587 7.617 8.310 -0.176 0.000 0.434 74 Q N -1.438 118.300 119.800 -0.103 0.000 2.156 74 Q HA -0.270 4.036 4.340 -0.055 0.000 0.211 74 Q C 1.747 177.702 176.000 -0.075 0.000 0.995 74 Q CA 2.579 58.339 55.803 -0.071 0.000 0.877 74 Q CB -0.341 28.366 28.738 -0.052 0.000 0.920 74 Q HN 0.368 8.580 8.270 -0.096 0.000 0.416 75 R N -4.536 115.892 120.500 -0.119 0.000 2.090 75 R HA -0.155 4.161 4.340 -0.041 0.000 0.228 75 R C 1.210 177.425 176.300 -0.142 0.000 1.110 75 R CA 0.833 56.863 56.100 -0.116 0.000 0.973 75 R CB 0.734 30.936 30.300 -0.164 0.000 0.869 75 R HN -0.264 7.813 8.270 -0.147 0.104 0.440 76 G N -3.915 104.716 108.800 -0.283 0.000 3.033 76 G HA2 -0.249 3.681 3.960 -0.079 0.000 0.208 76 G HA3 -0.249 3.712 3.960 0.002 0.000 0.208 76 G C -0.697 173.934 174.900 -0.447 0.000 1.006 76 G CA -0.353 44.621 45.100 -0.210 0.000 0.808 76 G HN -0.026 7.864 8.290 -0.314 0.212 0.499 77 I N 3.799 123.773 120.570 -0.993 0.000 2.907 77 I HA -0.446 3.235 4.170 -0.815 0.000 0.285 77 I C -1.382 174.543 176.117 -0.321 0.000 1.189 77 I CA 1.779 62.600 61.300 -0.799 0.000 1.376 77 I CB -0.549 37.011 38.000 -0.732 0.000 1.420 77 I HN -0.453 7.094 8.210 -1.106 0.000 0.544 78 L N 6.373 127.507 121.223 -0.147 0.000 2.464 78 L HA 0.304 4.566 4.340 -0.130 0.000 0.264 78 L C -0.830 175.979 176.870 -0.102 0.000 1.062 78 L CA -2.057 52.723 54.840 -0.100 0.000 0.935 78 L CB 3.075 45.112 42.059 -0.038 0.000 1.603 78 L HN -0.096 8.112 8.230 -0.036 0.000 0.528 79 D N -1.114 119.234 120.400 -0.087 0.000 2.348 79 D HA -0.151 4.392 4.640 -0.160 0.000 0.253 79 D C 0.652 176.907 176.300 -0.075 0.000 1.161 79 D CA 0.950 54.886 54.000 -0.107 0.000 0.876 79 D CB -0.038 40.712 40.800 -0.084 0.000 1.160 79 D HN 0.084 8.413 8.370 -0.068 0.000 0.459 80 G N 6.015 114.752 108.800 -0.104 0.000 2.248 80 G HA2 -0.430 3.546 3.960 -0.079 0.000 0.252 80 G HA3 -0.430 3.508 3.960 -0.036 0.000 0.252 80 G C -0.865 174.030 174.900 -0.009 0.000 1.085 80 G CA 0.084 45.149 45.100 -0.058 0.000 0.845 80 G HN 0.170 8.257 8.290 -0.171 0.100 0.494 81 S N -0.908 114.794 115.700 0.003 0.000 2.681 81 S HA 0.381 4.912 4.470 0.102 0.000 0.299 81 S C -1.512 173.145 174.600 0.096 0.000 1.113 81 S CA -1.211 57.049 58.200 0.100 0.000 1.013 81 S CB 2.025 65.351 63.200 0.210 0.000 1.076 81 S HN -0.619 7.662 8.310 -0.048 0.000 0.534 82 T N 4.601 119.230 114.554 0.125 0.000 2.786 82 T HA 0.505 5.101 4.350 0.060 -0.210 0.283 82 T C -1.369 173.412 174.700 0.135 0.000 0.992 82 T CA -0.061 62.083 62.100 0.073 0.000 0.954 82 T CB 1.032 69.902 68.868 0.003 0.000 0.934 82 T HN 0.018 8.342 8.240 0.141 0.000 0.440 83 V N 6.177 126.168 119.914 0.128 0.000 2.540 83 V HA 0.371 4.756 4.120 0.258 -0.110 0.302 83 V C -1.220 174.883 176.094 0.014 0.000 1.035 83 V CA -2.569 59.844 62.300 0.189 0.000 0.873 83 V CB 2.001 34.036 31.823 0.354 0.000 0.992 83 V HN 1.166 9.296 8.190 0.091 0.114 0.428 84 H N 6.852 125.945 119.070 0.038 0.000 2.580 84 H HA 0.255 4.943 4.556 0.001 -0.132 0.322 84 H C -1.225 174.069 175.328 -0.056 0.000 1.082 84 H CA 0.398 56.443 56.048 -0.005 0.000 1.383 84 H CB 1.200 30.959 29.762 -0.004 0.000 1.450 84 H HN 0.789 9.250 8.280 0.301 0.000 0.505 85 V N 3.880 123.794 119.914 -0.001 0.000 2.713 85 V HA 0.333 4.375 4.120 -0.130 0.000 0.307 85 V C -1.717 174.366 176.094 -0.018 0.000 1.052 85 V CA -1.433 60.818 62.300 -0.081 0.000 0.967 85 V CB 1.954 33.681 31.823 -0.161 0.000 1.019 85 V HN 0.330 8.516 8.190 -0.007 0.000 0.459 86 V N 5.946 125.834 119.914 -0.044 0.000 3.049 86 V HA 0.258 4.379 4.120 0.001 0.000 0.309 86 V C -1.816 174.261 176.094 -0.028 0.000 1.148 86 V CA -1.196 61.093 62.300 -0.018 0.000 0.990 86 V CB 4.450 36.268 31.823 -0.008 0.000 1.039 86 V HN 0.053 8.193 8.190 -0.083 0.000 0.430 87 V N 2.882 122.791 119.914 -0.010 0.000 2.464 87 V HA 0.232 4.454 4.120 -0.017 -0.112 0.255 87 V C -0.318 175.781 176.094 0.008 0.000 0.946 87 V CA -1.992 60.304 62.300 -0.007 0.000 0.988 87 V CB -0.701 31.119 31.823 -0.005 0.000 1.210 87 V HN 0.445 8.636 8.190 0.001 0.000 0.523 88 R N 4.019 124.524 120.500 0.008 0.000 2.655 88 R HA -0.199 4.163 4.340 0.037 0.000 0.266 88 R C -0.782 175.546 176.300 0.047 0.000 0.981 88 R CA 1.703 57.820 56.100 0.028 0.000 1.098 88 R CB 0.642 30.947 30.300 0.009 0.000 0.928 88 R HN -0.117 8.151 8.270 -0.004 0.000 0.425 89 S N -0.487 115.268 115.700 0.091 0.000 2.652 89 S HA 0.148 4.664 4.470 0.076 0.000 0.273 89 S C -1.367 173.332 174.600 0.166 0.000 1.172 89 S CA -0.171 58.084 58.200 0.092 0.000 1.009 89 S CB 0.545 63.771 63.200 0.044 0.000 1.094 89 S HN -0.109 8.280 8.310 0.132 0.000 0.471 90 H N 5.329 124.396 119.070 -0.004 0.000 2.380 90 H HA 0.312 4.866 4.556 -0.003 0.000 0.231 90 H C -0.987 174.340 175.328 -0.003 0.000 1.415 90 H CA 0.383 56.428 56.048 -0.004 0.000 1.433 90 H CB -0.136 29.624 29.762 -0.004 0.000 1.544 90 H HN 0.100 8.476 8.280 0.160 0.000 0.503 91 S N 1.530 117.222 115.700 -0.013 0.000 4.419 91 S HA 0.070 4.527 4.470 -0.021 0.000 0.161 91 S C -0.176 174.407 174.600 -0.029 0.000 1.008 91 S CA 0.467 58.660 58.200 -0.012 0.000 1.336 91 S CB 0.727 63.938 63.200 0.018 0.000 1.536 91 S HN 0.261 8.542 8.310 -0.048 0.000 0.429 92 G N 1.749 110.537 108.800 -0.019 0.000 2.351 92 G HA2 0.105 4.049 3.960 -0.027 0.000 0.353 92 G HA3 0.105 4.052 3.960 -0.022 0.000 0.353 92 G C -3.087 171.807 174.900 -0.009 0.000 1.358 92 G CA -0.386 44.701 45.100 -0.020 0.000 0.995 92 G HN -0.417 7.869 8.290 -0.006 0.000 0.611 93 P HA 0.062 4.480 4.420 -0.004 0.000 0.217 93 P C -0.066 177.230 177.300 -0.006 0.000 1.154 93 P CA 0.294 63.390 63.100 -0.007 0.000 0.841 93 P CB 0.547 32.242 31.700 -0.008 0.000 0.790 94 S N -1.239 114.456 115.700 -0.008 0.000 2.632 94 S HA -0.025 4.441 4.470 -0.007 0.000 0.267 94 S C -0.896 173.701 174.600 -0.005 0.000 1.276 94 S CA -0.543 57.653 58.200 -0.007 0.000 0.998 94 S CB 0.689 63.884 63.200 -0.008 0.000 0.953 94 S HN -0.515 7.789 8.310 -0.010 0.000 0.547 95 S N 1.280 116.978 115.700 -0.004 0.000 3.179 95 S HA -0.147 4.322 4.470 -0.002 0.000 0.739 95 S C -1.521 173.079 174.600 -0.000 0.000 0.754 95 S CA 0.146 58.345 58.200 -0.002 0.000 1.436 95 S CB -0.170 63.028 63.200 -0.003 0.000 1.035 95 S HN 0.320 8.627 8.310 -0.005 0.000 0.743 96 G N 0.000 108.800 108.800 0.001 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 96 G CA 0.000 45.102 45.100 0.003 0.000 0.502 96 G HN 0.000 8.290 8.290 -0.000 0.000 0.925