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 1wxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPDV RRDKPVTGEQ IEVFANKLGE QWKILAPYLE MKDSEIRQIE DATA SEQUENCE CDSEDMKMRA KQLLVAWQDQ EGVHATPENL INALNKSGLS DLAESLTNDN DATA SEQUENCE ETNSSGPSSG 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 -0.598 115.102 115.700 0.000 0.000 2.686 2 S HA 0.118 4.588 4.470 0.000 0.000 0.273 2 S C -1.787 172.813 174.600 0.000 0.000 1.060 2 S CA -0.228 57.972 58.200 0.000 0.000 0.845 2 S CB 1.159 64.359 63.200 0.000 0.000 1.086 2 S HN -0.065 8.245 8.310 -0.000 0.000 0.461 3 S N 1.462 117.163 115.700 0.000 0.000 2.532 3 S HA 0.319 4.789 4.470 0.000 0.000 0.256 3 S C -0.255 174.346 174.600 0.001 0.000 1.298 3 S CA 0.314 58.515 58.200 0.000 0.000 1.166 3 S CB -0.231 62.969 63.200 -0.000 0.000 1.022 3 S HN 0.400 8.710 8.310 0.000 0.000 0.480 4 G N 2.715 111.515 108.800 0.001 0.000 2.732 4 G HA2 0.054 4.015 3.960 0.001 0.000 0.206 4 G HA3 0.054 4.015 3.960 0.002 0.000 0.206 4 G C -0.700 174.201 174.900 0.002 0.000 1.253 4 G CA 0.164 45.265 45.100 0.002 0.000 0.796 4 G HN 0.167 8.458 8.290 0.001 0.000 0.616 5 S N 0.935 116.637 115.700 0.002 0.000 3.432 5 S HA -0.080 4.392 4.470 0.003 0.000 0.521 5 S C -0.865 173.737 174.600 0.004 0.000 0.696 5 S CA -0.268 57.934 58.200 0.003 0.000 1.382 5 S CB 0.088 63.290 63.200 0.003 0.000 0.981 5 S HN -0.079 8.233 8.310 0.002 0.000 0.813 6 S N 3.029 118.731 115.700 0.004 0.000 2.655 6 S HA 0.050 4.523 4.470 0.004 0.000 0.265 6 S C -0.101 174.503 174.600 0.006 0.000 1.240 6 S CA -0.147 58.056 58.200 0.005 0.000 0.986 6 S CB 1.248 64.451 63.200 0.004 0.000 0.985 6 S HN 0.016 8.328 8.310 0.004 0.000 0.562 7 G N -0.621 108.182 108.800 0.006 0.000 2.402 7 G HA2 0.099 4.064 3.960 0.007 0.000 0.666 7 G HA3 0.099 4.064 3.960 0.009 0.000 0.666 7 G C -2.984 171.920 174.900 0.007 0.000 1.402 7 G CA -1.019 44.085 45.100 0.007 0.000 0.920 7 G HN 0.511 8.804 8.290 0.005 0.000 0.651 8 P HA 0.174 4.598 4.420 0.007 0.000 0.279 8 P C -1.399 175.907 177.300 0.009 0.000 1.282 8 P CA -0.888 62.216 63.100 0.008 0.000 0.788 8 P CB 0.960 32.665 31.700 0.007 0.000 1.139 9 D N 0.326 120.732 120.400 0.009 0.000 2.477 9 D HA 0.275 4.922 4.640 0.011 0.000 0.239 9 D C -1.258 175.049 176.300 0.012 0.000 1.102 9 D CA -0.080 53.926 54.000 0.010 0.000 0.901 9 D CB -0.142 40.663 40.800 0.009 0.000 1.026 9 D HN 0.095 8.470 8.370 0.008 0.000 0.515 10 V N -1.271 118.652 119.914 0.015 0.000 2.808 10 V HA 0.416 4.546 4.120 0.016 0.000 0.308 10 V C -1.384 174.724 176.094 0.024 0.000 1.099 10 V CA -1.376 60.934 62.300 0.018 0.000 0.920 10 V CB 1.621 33.453 31.823 0.015 0.000 1.014 10 V HN 0.079 8.279 8.190 0.017 0.000 0.425 11 R N 5.246 125.763 120.500 0.027 0.000 2.764 11 R HA 0.177 4.543 4.340 0.043 0.000 0.270 11 R C -1.633 174.692 176.300 0.042 0.000 1.014 11 R CA -1.025 55.097 56.100 0.037 0.000 0.904 11 R CB 2.236 32.557 30.300 0.035 0.000 1.236 11 R HN -0.122 8.163 8.270 0.024 0.000 0.466 12 R N -1.340 119.194 120.500 0.057 0.000 2.828 12 R HA -0.439 3.948 4.340 0.079 0.000 0.233 12 R C -1.173 175.152 176.300 0.043 0.000 0.821 12 R CA 0.778 56.916 56.100 0.062 0.000 0.563 12 R CB -1.235 29.103 30.300 0.064 0.000 1.117 12 R HN 0.259 8.570 8.270 0.069 0.000 0.508 13 D N -2.254 118.167 120.400 0.034 0.000 2.409 13 D HA 0.046 4.695 4.640 0.015 0.000 0.301 13 D C -0.228 176.074 176.300 0.004 0.000 1.095 13 D CA 0.358 54.368 54.000 0.017 0.000 0.929 13 D CB 1.106 41.914 40.800 0.013 0.000 1.623 13 D HN -0.083 8.311 8.370 0.039 0.000 0.506 14 K N 0.551 120.957 120.400 0.009 0.000 2.238 14 K HA 0.447 4.751 4.320 -0.026 0.000 0.239 14 K C -2.317 174.283 176.600 -0.001 0.000 0.987 14 K CA -3.027 53.256 56.287 -0.007 0.000 0.857 14 K CB 0.419 32.916 32.500 -0.005 0.000 1.154 14 K HN -0.379 7.885 8.250 0.022 0.000 0.439 15 P HA 0.030 4.464 4.420 -0.032 -0.033 0.276 15 P C 0.328 177.618 177.300 -0.015 0.000 1.235 15 P CA -0.714 62.358 63.100 -0.047 0.000 0.772 15 P CB 0.117 31.753 31.700 -0.106 0.000 0.871 16 V N -1.113 118.813 119.914 0.019 0.000 2.975 16 V HA -0.279 3.896 4.120 0.092 0.000 0.300 16 V C -0.917 175.193 176.094 0.027 0.000 1.186 16 V CA 1.237 63.576 62.300 0.065 0.000 1.311 16 V CB 0.044 31.940 31.823 0.122 0.000 0.917 16 V HN 0.142 8.352 8.190 0.032 0.000 0.512 17 T N 1.902 116.486 114.554 0.050 0.000 2.887 17 T HA 0.254 4.611 4.350 0.011 0.000 0.292 17 T C 0.980 175.709 174.700 0.048 0.000 1.087 17 T CA -1.884 60.235 62.100 0.031 0.000 1.009 17 T CB 3.360 72.241 68.868 0.022 0.000 1.203 17 T HN -0.208 8.079 8.240 0.077 0.000 0.518 18 G N 2.199 111.019 108.800 0.033 0.000 2.596 18 G HA2 -0.418 3.567 3.960 0.041 0.000 0.223 18 G HA3 -0.418 3.558 3.960 0.026 0.000 0.223 18 G C 0.652 175.582 174.900 0.050 0.000 1.120 18 G CA 2.796 47.919 45.100 0.037 0.000 0.752 18 G HN 0.706 9.007 8.290 0.020 0.000 0.596 19 E N 0.948 121.177 120.200 0.048 0.000 2.051 19 E HA -0.349 4.027 4.350 0.044 0.000 0.192 19 E C 2.449 179.095 176.600 0.078 0.000 0.991 19 E CA 2.866 59.297 56.400 0.052 0.000 0.799 19 E CB -0.106 29.620 29.700 0.042 0.000 0.748 19 E HN -0.435 7.934 8.360 0.040 0.015 0.449 20 Q N -1.384 118.478 119.800 0.102 0.000 2.062 20 Q HA -0.249 4.178 4.340 0.146 0.000 0.196 20 Q C 2.458 178.587 176.000 0.215 0.000 0.967 20 Q CA 2.786 58.687 55.803 0.164 0.000 0.832 20 Q CB 0.304 29.157 28.738 0.193 0.000 0.899 20 Q HN -0.230 8.008 8.270 0.089 0.085 0.442 21 I N 0.263 120.933 120.570 0.167 0.000 2.109 21 I HA -0.690 3.585 4.170 0.176 0.000 0.233 21 I C 1.457 177.676 176.117 0.169 0.000 1.005 21 I CA 4.021 65.417 61.300 0.160 0.000 1.294 21 I CB -0.319 37.741 38.000 0.099 0.000 1.005 21 I HN 0.724 8.887 8.210 0.126 0.123 0.392 22 E N -1.191 119.073 120.200 0.108 0.000 2.136 22 E HA -0.474 3.918 4.350 0.069 0.000 0.208 22 E C 2.159 178.817 176.600 0.096 0.000 1.035 22 E CA 3.041 59.490 56.400 0.082 0.000 0.838 22 E CB -1.058 28.674 29.700 0.054 0.000 0.748 22 E HN -0.434 7.978 8.360 0.087 0.000 0.459 23 V N 0.446 120.425 119.914 0.108 0.000 2.233 23 V HA -0.448 3.702 4.120 0.049 0.000 0.247 23 V C 1.895 178.048 176.094 0.099 0.000 1.050 23 V CA 3.577 65.927 62.300 0.083 0.000 1.010 23 V CB -0.387 31.480 31.823 0.073 0.000 0.637 23 V HN -0.943 7.250 8.190 0.113 0.065 0.444 24 F N -0.137 119.828 119.950 0.024 0.000 2.043 24 F HA -0.599 3.932 4.527 0.007 0.000 0.297 24 F C 1.453 177.258 175.800 0.009 0.000 1.118 24 F CA 4.344 62.353 58.000 0.015 0.000 1.202 24 F CB -0.412 38.605 39.000 0.028 0.000 0.965 24 F HN 0.577 8.915 8.300 0.358 0.177 0.482 25 A N -1.169 121.810 122.820 0.264 0.000 1.882 25 A HA -0.626 3.802 4.320 0.179 0.000 0.220 25 A C 1.822 179.463 177.584 0.095 0.000 1.253 25 A CA 3.853 55.982 52.037 0.154 0.000 0.664 25 A CB -1.020 18.033 19.000 0.089 0.000 0.838 25 A HN 0.782 8.987 8.150 0.270 0.106 0.460 26 N N -3.040 115.696 118.700 0.061 0.000 2.069 26 N HA -0.414 4.344 4.740 0.031 0.000 0.196 26 N C 1.920 177.435 175.510 0.009 0.000 1.024 26 N CA 3.037 56.104 53.050 0.028 0.000 0.869 26 N CB -0.329 38.166 38.487 0.013 0.000 1.035 26 N HN -0.346 8.074 8.380 0.066 0.000 0.434 27 K N -1.391 118.994 120.400 -0.024 0.000 2.002 27 K HA -0.335 3.941 4.320 -0.073 0.000 0.209 27 K C 2.366 178.944 176.600 -0.037 0.000 1.048 27 K CA 2.110 58.346 56.287 -0.084 0.000 0.930 27 K CB -0.127 32.234 32.500 -0.231 0.000 0.714 27 K HN -0.490 7.659 8.250 -0.023 0.087 0.438 28 L N -1.763 119.477 121.223 0.029 0.000 1.956 28 L HA -0.451 3.920 4.340 0.052 0.000 0.216 28 L C 1.543 178.468 176.870 0.092 0.000 1.073 28 L CA 2.588 57.483 54.840 0.092 0.000 0.762 28 L CB 0.089 42.266 42.059 0.197 0.000 0.889 28 L HN 0.075 8.158 8.230 0.066 0.187 0.433 29 G N -2.962 105.909 108.800 0.119 0.000 2.687 29 G HA2 -0.513 3.510 3.960 0.106 0.000 0.303 29 G HA3 -0.513 3.496 3.960 0.081 0.000 0.303 29 G C 0.099 175.143 174.900 0.241 0.000 1.209 29 G CA 1.416 46.592 45.100 0.125 0.000 0.968 29 G HN 0.400 8.657 8.290 0.117 0.103 0.549 30 E N 4.812 125.111 120.200 0.165 0.000 2.481 30 E HA 0.113 4.687 4.350 0.373 0.000 0.198 30 E C 1.212 177.796 176.600 -0.027 0.000 1.027 30 E CA 0.430 56.920 56.400 0.151 0.000 0.900 30 E CB -0.152 29.586 29.700 0.063 0.000 0.993 30 E HN 0.300 8.713 8.360 0.089 0.000 0.482 31 Q N 0.837 120.650 119.800 0.021 0.000 2.444 31 Q HA -0.100 4.165 4.340 -0.125 0.000 0.206 31 Q C 0.938 176.911 176.000 -0.044 0.000 0.948 31 Q CA 1.865 57.634 55.803 -0.057 0.000 0.946 31 Q CB -0.406 28.309 28.738 -0.039 0.000 1.027 31 Q HN -0.232 7.919 8.270 0.081 0.167 0.513 32 W N -3.021 118.269 121.300 -0.016 0.000 2.421 32 W HA -0.257 4.386 4.660 -0.029 0.000 0.270 32 W C 0.110 176.626 176.519 -0.006 0.000 1.233 32 W CA 0.832 58.169 57.345 -0.014 0.000 1.226 32 W CB -0.654 28.807 29.460 0.002 0.000 1.121 32 W HN -0.314 7.959 8.180 0.276 0.073 0.579 33 K N -0.944 118.937 120.400 -0.866 0.000 2.400 33 K HA -0.104 3.653 4.320 -0.939 0.000 0.194 33 K C 0.760 177.154 176.600 -0.343 0.000 1.033 33 K CA 1.395 57.160 56.287 -0.870 0.000 1.021 33 K CB 0.216 32.093 32.500 -1.037 0.000 0.808 33 K HN -0.850 6.859 8.250 -0.843 0.036 0.505 34 I N -2.231 118.199 120.570 -0.233 0.000 3.462 34 I HA -0.167 3.956 4.170 -0.077 0.000 0.290 34 I C 0.550 176.618 176.117 -0.083 0.000 1.236 34 I CA 1.690 62.907 61.300 -0.138 0.000 1.418 34 I CB 1.107 38.998 38.000 -0.182 0.000 1.102 34 I HN -0.150 7.698 8.210 -0.241 0.217 0.441 35 L N -2.466 118.719 121.223 -0.064 0.000 2.554 35 L HA -0.133 4.187 4.340 -0.033 0.000 0.225 35 L C 1.052 177.961 176.870 0.064 0.000 1.104 35 L CA 0.034 54.859 54.840 -0.025 0.000 0.866 35 L CB 0.714 42.719 42.059 -0.091 0.000 1.047 35 L HN -0.079 8.004 8.230 -0.073 0.103 0.468 36 A N 0.322 123.183 122.820 0.068 0.000 1.858 36 A HA -0.101 4.299 4.320 0.134 0.000 0.216 36 A C -1.538 176.107 177.584 0.101 0.000 1.190 36 A CA 4.760 56.859 52.037 0.102 0.000 0.617 36 A CB -2.562 16.484 19.000 0.077 0.000 0.827 36 A HN -0.371 7.748 8.150 0.005 0.034 0.443 37 P HA -0.076 4.352 4.420 0.013 0.000 0.245 37 P C -1.294 175.998 177.300 -0.013 0.000 1.212 37 P CA 0.762 63.892 63.100 0.051 0.000 0.774 37 P CB -0.262 31.462 31.700 0.040 0.000 0.999 38 Y N -5.485 114.803 120.300 -0.020 0.000 2.500 38 Y HA 0.085 4.634 4.550 -0.002 0.000 0.246 38 Y C -0.200 175.700 175.900 0.001 0.000 1.146 38 Y CA 0.037 58.129 58.100 -0.014 0.000 1.230 38 Y CB 1.088 39.526 38.460 -0.037 0.000 1.214 38 Y HN -0.900 7.399 8.280 0.280 0.149 0.526 39 L N -3.365 117.940 121.223 0.137 0.000 2.640 39 L HA 0.049 4.489 4.340 0.167 0.000 0.230 39 L C -0.548 176.436 176.870 0.189 0.000 1.123 39 L CA -0.544 54.386 54.840 0.150 0.000 0.900 39 L CB 0.670 42.764 42.059 0.058 0.000 1.146 39 L HN -0.787 7.388 8.230 0.130 0.133 0.484 40 E N -4.810 115.455 120.200 0.108 0.000 2.340 40 E HA -0.391 3.981 4.350 0.035 0.000 0.240 40 E C -1.122 175.531 176.600 0.089 0.000 1.154 40 E CA 0.978 57.423 56.400 0.075 0.000 0.717 40 E CB -2.764 26.980 29.700 0.073 0.000 1.250 40 E HN -0.250 8.099 8.360 0.075 0.056 0.386 41 M N -1.682 117.975 119.600 0.096 0.000 2.310 41 M HA 0.103 4.645 4.480 0.105 0.000 0.241 41 M C -0.310 176.032 176.300 0.070 0.000 1.162 41 M CA -2.233 53.128 55.300 0.101 0.000 0.958 41 M CB 1.325 34.005 32.600 0.134 0.000 1.348 41 M HN -0.812 7.532 8.290 0.090 0.000 0.541 42 K N 0.527 120.971 120.400 0.073 0.000 2.182 42 K HA 0.207 4.552 4.320 0.042 0.000 0.262 42 K C 0.187 176.825 176.600 0.063 0.000 0.957 42 K CA -1.308 55.012 56.287 0.055 0.000 0.842 42 K CB 1.426 33.954 32.500 0.047 0.000 1.099 42 K HN 0.038 8.341 8.250 0.088 0.000 0.438 43 D N 4.932 125.359 120.400 0.046 0.000 2.133 43 D HA -0.367 4.302 4.640 0.047 0.000 0.192 43 D C 1.690 178.027 176.300 0.061 0.000 1.001 43 D CA 3.788 57.816 54.000 0.046 0.000 0.844 43 D CB -0.033 40.783 40.800 0.028 0.000 0.944 43 D HN 0.679 9.069 8.370 0.034 0.000 0.447 44 S N -0.884 114.848 115.700 0.052 0.000 2.365 44 S HA -0.355 4.145 4.470 0.050 0.000 0.225 44 S C 1.793 176.437 174.600 0.074 0.000 1.039 44 S CA 3.684 61.916 58.200 0.054 0.000 1.033 44 S CB -0.328 62.896 63.200 0.040 0.000 0.887 44 S HN 0.044 8.385 8.310 0.043 -0.006 0.447 45 E N 1.381 121.630 120.200 0.081 0.000 2.049 45 E HA -0.375 4.020 4.350 0.074 0.000 0.198 45 E C 2.243 178.937 176.600 0.156 0.000 1.007 45 E CA 3.189 59.649 56.400 0.099 0.000 0.809 45 E CB -0.554 29.208 29.700 0.104 0.000 0.749 45 E HN -0.828 7.496 8.360 0.072 0.080 0.450 46 I N -1.219 119.474 120.570 0.204 0.000 2.185 46 I HA -0.622 3.904 4.170 0.594 0.000 0.246 46 I C 2.103 178.409 176.117 0.316 0.000 1.088 46 I CA 4.531 66.035 61.300 0.339 0.000 1.347 46 I CB -0.450 37.662 38.000 0.187 0.000 1.041 46 I HN -0.327 7.978 8.210 0.159 0.000 0.415 47 R N -2.221 118.383 120.500 0.174 0.000 2.115 47 R HA -0.310 4.122 4.340 0.154 0.000 0.230 47 R C 2.917 179.284 176.300 0.112 0.000 1.111 47 R CA 3.339 59.519 56.100 0.133 0.000 0.976 47 R CB -0.396 29.953 30.300 0.082 0.000 0.870 47 R HN -0.334 7.934 8.270 0.132 0.081 0.445 48 Q N -0.108 119.749 119.800 0.095 0.000 1.969 48 Q HA -0.201 4.165 4.340 0.043 0.000 0.198 48 Q C 2.431 178.445 176.000 0.024 0.000 0.978 48 Q CA 2.520 58.354 55.803 0.052 0.000 0.830 48 Q CB -0.319 28.442 28.738 0.039 0.000 0.896 48 Q HN 0.103 8.195 8.270 0.104 0.240 0.431 49 I N 1.055 121.626 120.570 0.001 0.000 2.113 49 I HA -0.596 3.486 4.170 -0.146 0.000 0.242 49 I C 2.142 178.171 176.117 -0.147 0.000 1.057 49 I CA 4.827 66.036 61.300 -0.151 0.000 1.314 49 I CB -0.359 37.435 38.000 -0.343 0.000 1.022 49 I HN 0.687 8.824 8.210 0.045 0.100 0.408 50 E N -1.044 119.172 120.200 0.027 0.000 2.097 50 E HA -0.409 4.003 4.350 0.105 0.000 0.196 50 E C 2.628 179.257 176.600 0.049 0.000 1.000 50 E CA 3.293 59.769 56.400 0.126 0.000 0.804 50 E CB -0.365 29.502 29.700 0.278 0.000 0.740 50 E HN -0.380 8.101 8.360 0.184 -0.010 0.454 51 C N -1.517 117.807 119.300 0.039 0.000 2.489 51 C HA -0.296 4.182 4.460 0.029 0.000 0.279 51 C C 1.883 176.869 174.990 -0.006 0.000 1.266 51 C CA 3.208 62.239 59.018 0.022 0.000 1.707 51 C CB -0.128 27.628 27.740 0.026 0.000 2.059 51 C HN -0.142 8.020 8.230 0.053 0.100 0.481 52 D N -0.131 120.254 120.400 -0.025 0.000 2.160 52 D HA -0.262 4.362 4.640 -0.027 0.000 0.189 52 D C 0.528 176.797 176.300 -0.051 0.000 1.003 52 D CA 3.003 56.978 54.000 -0.042 0.000 0.846 52 D CB 0.537 41.297 40.800 -0.067 0.000 0.949 52 D HN 0.508 8.734 8.370 -0.021 0.131 0.446 53 S N -2.285 113.368 115.700 -0.079 0.000 2.526 53 S HA 0.328 4.769 4.470 -0.049 0.000 0.293 53 S C -0.795 173.773 174.600 -0.054 0.000 1.092 53 S CA -0.396 57.760 58.200 -0.074 0.000 0.980 53 S CB 3.015 66.148 63.200 -0.111 0.000 1.048 53 S HN 0.110 8.355 8.310 -0.109 0.000 0.483 54 E N 4.205 124.392 120.200 -0.022 0.000 2.140 54 E HA -0.070 4.295 4.350 0.026 0.000 0.191 54 E C -0.426 176.184 176.600 0.017 0.000 0.973 54 E CA 1.479 57.885 56.400 0.009 0.000 0.829 54 E CB 0.769 30.478 29.700 0.015 0.000 0.781 54 E HN 0.533 8.880 8.360 -0.021 0.000 0.466 55 D N -1.343 119.054 120.400 -0.005 0.000 2.400 55 D HA -0.088 4.566 4.640 0.023 0.000 0.238 55 D C 0.911 177.209 176.300 -0.003 0.000 1.157 55 D CA 0.737 54.738 54.000 0.002 0.000 0.889 55 D CB 0.608 41.401 40.800 -0.012 0.000 1.199 55 D HN -0.364 7.995 8.370 -0.018 0.000 0.436 56 M N 3.022 122.648 119.600 0.043 0.000 2.098 56 M HA -0.272 4.297 4.480 0.148 0.000 0.262 56 M C 1.431 177.730 176.300 -0.002 0.000 1.072 56 M CA 3.797 59.153 55.300 0.093 0.000 1.133 56 M CB 0.190 32.883 32.600 0.155 0.000 1.344 56 M HN 0.254 8.574 8.290 0.051 0.000 0.414 57 K N 0.468 120.872 120.400 0.008 0.000 2.015 57 K HA -0.409 3.924 4.320 0.022 0.000 0.216 57 K C 2.257 178.815 176.600 -0.070 0.000 1.052 57 K CA 4.205 60.488 56.287 -0.007 0.000 0.937 57 K CB -0.975 31.527 32.500 0.003 0.000 0.719 57 K HN 0.137 8.401 8.250 0.023 0.000 0.446 58 M N -1.984 117.562 119.600 -0.091 0.000 2.082 58 M HA -0.404 4.021 4.480 -0.092 0.000 0.258 58 M C 2.080 178.226 176.300 -0.257 0.000 1.071 58 M CA 3.508 58.730 55.300 -0.130 0.000 1.103 58 M CB -0.745 31.790 32.600 -0.109 0.000 1.307 58 M HN -0.176 8.076 8.290 -0.065 0.000 0.409 59 R N -2.076 118.177 120.500 -0.411 0.000 2.119 59 R HA -0.435 3.469 4.340 -0.727 0.000 0.246 59 R C 2.504 178.233 176.300 -0.951 0.000 1.146 59 R CA 3.470 59.034 56.100 -0.893 0.000 0.962 59 R CB -0.399 29.089 30.300 -1.354 0.000 0.863 59 R HN -0.529 7.554 8.270 -0.312 0.000 0.442 60 A N -0.993 121.483 122.820 -0.573 0.000 1.858 60 A HA -0.261 4.064 4.320 0.008 0.000 0.216 60 A C 1.591 179.128 177.584 -0.080 0.000 1.190 60 A CA 3.152 55.104 52.037 -0.142 0.000 0.617 60 A CB -0.995 18.049 19.000 0.073 0.000 0.827 60 A HN 0.492 8.212 8.150 -0.412 0.183 0.443 61 K N -0.873 119.478 120.400 -0.081 0.000 2.001 61 K HA -0.505 3.830 4.320 0.025 0.000 0.214 61 K C 2.246 178.819 176.600 -0.046 0.000 1.050 61 K CA 3.526 59.796 56.287 -0.029 0.000 0.934 61 K CB -0.212 32.272 32.500 -0.026 0.000 0.718 61 K HN 0.067 8.196 8.250 -0.101 0.061 0.443 62 Q N -2.081 117.649 119.800 -0.118 0.000 2.156 62 Q HA -0.387 3.915 4.340 -0.063 0.000 0.211 62 Q C 2.423 178.393 176.000 -0.050 0.000 0.995 62 Q CA 3.547 59.286 55.803 -0.106 0.000 0.877 62 Q CB -0.276 28.350 28.738 -0.186 0.000 0.920 62 Q HN 0.416 8.479 8.270 -0.169 0.105 0.416 63 L N 0.663 121.847 121.223 -0.065 0.000 1.961 63 L HA -0.259 4.133 4.340 0.088 0.000 0.210 63 L C 2.056 179.013 176.870 0.145 0.000 1.072 63 L CA 2.987 57.867 54.840 0.067 0.000 0.749 63 L CB -0.361 41.791 42.059 0.155 0.000 0.889 63 L HN -0.227 7.818 8.230 -0.168 0.084 0.432 64 L N -1.418 119.874 121.223 0.115 0.000 2.021 64 L HA -0.441 4.061 4.340 0.270 0.000 0.215 64 L C 2.728 179.748 176.870 0.251 0.000 1.074 64 L CA 3.064 58.023 54.840 0.198 0.000 0.760 64 L CB -2.032 40.079 42.059 0.086 0.000 0.889 64 L HN 0.220 8.487 8.230 0.062 0.000 0.433 65 V N -0.025 119.962 119.914 0.121 0.000 2.233 65 V HA -0.593 3.565 4.120 0.063 0.000 0.247 65 V C 2.037 178.174 176.094 0.072 0.000 1.050 65 V CA 3.925 66.268 62.300 0.072 0.000 1.010 65 V CB -1.478 30.363 31.823 0.029 0.000 0.637 65 V HN 0.643 8.768 8.190 0.076 0.110 0.444 66 A N -0.494 122.376 122.820 0.083 0.000 1.917 66 A HA -0.319 4.024 4.320 0.039 0.000 0.219 66 A C 2.052 179.704 177.584 0.113 0.000 1.182 66 A CA 2.976 55.061 52.037 0.079 0.000 0.633 66 A CB -0.711 18.339 19.000 0.084 0.000 0.819 66 A HN 0.065 8.154 8.150 0.074 0.105 0.448 67 W N -0.537 120.757 121.300 -0.010 0.000 2.402 67 W HA -0.331 4.329 4.660 0.000 0.000 0.286 67 W C 1.435 177.939 176.519 -0.025 0.000 1.221 67 W CA 3.812 61.149 57.345 -0.013 0.000 1.257 67 W CB 0.069 29.517 29.460 -0.020 0.000 1.120 67 W HN 0.851 9.035 8.180 0.333 0.196 0.551 68 Q N 0.091 119.822 119.800 -0.115 0.000 2.096 68 Q HA -0.330 3.599 4.340 -0.685 0.000 0.197 68 Q C 2.180 178.048 176.000 -0.220 0.000 0.964 68 Q CA 3.239 58.857 55.803 -0.309 0.000 0.838 68 Q CB -0.083 28.591 28.738 -0.107 0.000 0.906 68 Q HN 0.417 8.508 8.270 0.112 0.246 0.444 69 D N -0.980 119.356 120.400 -0.107 0.000 2.355 69 D HA -0.089 4.502 4.640 -0.081 0.000 0.218 69 D C 1.134 177.385 176.300 -0.082 0.000 1.004 69 D CA 2.086 56.040 54.000 -0.076 0.000 0.880 69 D CB 0.196 40.976 40.800 -0.034 0.000 0.911 69 D HN 0.438 8.578 8.370 -0.051 0.199 0.528 70 Q N -0.275 119.457 119.800 -0.112 0.000 2.013 70 Q HA -0.122 4.183 4.340 -0.057 0.000 0.195 70 Q C 1.569 177.481 176.000 -0.146 0.000 0.974 70 Q CA 1.796 57.541 55.803 -0.096 0.000 0.826 70 Q CB 0.517 29.228 28.738 -0.046 0.000 0.895 70 Q HN -0.347 7.727 8.270 -0.144 0.109 0.448 71 E N -2.041 118.004 120.200 -0.258 0.000 2.152 71 E HA -0.075 4.153 4.350 -0.204 0.000 0.192 71 E C 1.097 177.626 176.600 -0.118 0.000 0.983 71 E CA 1.404 57.659 56.400 -0.241 0.000 0.818 71 E CB 1.248 30.734 29.700 -0.356 0.000 0.758 71 E HN -0.393 7.728 8.360 -0.398 0.000 0.467 72 G N -1.564 107.148 108.800 -0.148 0.000 2.554 72 G HA2 -0.382 3.577 3.960 -0.085 0.000 0.253 72 G HA3 -0.382 3.596 3.960 0.029 0.000 0.253 72 G C 0.696 175.549 174.900 -0.079 0.000 1.172 72 G CA 0.836 45.901 45.100 -0.058 0.000 0.950 72 G HN -0.081 8.051 8.290 -0.239 0.014 0.557 73 V N 1.328 121.223 119.914 -0.032 0.000 3.380 73 V HA -0.129 3.910 4.120 -0.135 0.000 0.268 73 V C -0.559 175.399 176.094 -0.227 0.000 1.168 73 V CA 1.525 63.731 62.300 -0.157 0.000 1.156 73 V CB -0.332 31.372 31.823 -0.199 0.000 0.785 73 V HN 0.158 8.378 8.190 0.050 0.000 0.487 74 H N -2.290 116.688 119.070 -0.154 0.000 2.547 74 H HA -0.008 4.492 4.556 -0.093 0.000 0.266 74 H C 0.061 175.256 175.328 -0.222 0.000 0.988 74 H CA 0.074 56.038 56.048 -0.140 0.000 1.147 74 H CB -0.323 29.373 29.762 -0.111 0.000 1.365 74 H HN -0.820 7.540 8.280 0.227 0.056 0.589 75 A N 1.788 124.451 122.820 -0.262 0.000 2.915 75 A HA 0.136 3.975 4.320 -0.801 0.000 0.292 75 A C -1.615 175.803 177.584 -0.277 0.000 1.632 75 A CA -0.761 50.909 52.037 -0.612 0.000 1.337 75 A CB -1.361 17.099 19.000 -0.901 0.000 1.111 75 A HN -0.555 7.274 8.150 -0.230 0.182 0.569 76 T N -0.309 114.221 114.554 -0.039 0.000 2.944 76 T HA 0.575 4.960 4.350 0.058 0.000 0.284 76 T C -0.714 174.149 174.700 0.272 0.000 1.010 76 T CA -3.427 58.731 62.100 0.097 0.000 1.025 76 T CB 1.181 70.095 68.868 0.076 0.000 1.079 76 T HN -0.434 7.788 8.240 0.004 0.021 0.516 77 P HA -0.113 4.507 4.420 0.333 0.000 0.219 77 P C 0.975 178.427 177.300 0.253 0.000 1.154 77 P CA 2.533 65.810 63.100 0.296 0.000 0.826 77 P CB 0.007 31.882 31.700 0.291 0.000 0.795 78 E N -1.984 118.326 120.200 0.183 0.000 2.110 78 E HA -0.345 4.086 4.350 0.134 0.000 0.193 78 E C 1.820 178.512 176.600 0.153 0.000 0.988 78 E CA 3.596 60.081 56.400 0.142 0.000 0.804 78 E CB -0.667 29.095 29.700 0.104 0.000 0.745 78 E HN 0.442 8.896 8.360 0.158 0.000 0.458 79 N N -0.532 118.282 118.700 0.191 0.000 2.188 79 N HA -0.225 4.613 4.740 0.163 0.000 0.184 79 N C 2.538 178.182 175.510 0.224 0.000 1.018 79 N CA 2.653 55.831 53.050 0.213 0.000 0.858 79 N CB -0.335 38.310 38.487 0.264 0.000 0.989 79 N HN -0.705 7.791 8.380 0.202 0.005 0.426 80 L N 1.275 122.642 121.223 0.240 0.000 2.056 80 L HA -0.200 4.089 4.340 -0.085 0.000 0.207 80 L C 1.252 178.169 176.870 0.079 0.000 1.078 80 L CA 2.594 57.440 54.840 0.010 0.000 0.749 80 L CB -0.182 41.668 42.059 -0.349 0.000 0.901 80 L HN -0.658 7.670 8.230 0.311 0.088 0.433 81 I N -0.159 120.508 120.570 0.162 0.000 2.163 81 I HA -0.737 3.504 4.170 0.118 0.000 0.243 81 I C 1.559 177.717 176.117 0.069 0.000 1.085 81 I CA 4.879 66.251 61.300 0.120 0.000 1.347 81 I CB -0.540 37.529 38.000 0.115 0.000 1.044 81 I HN 0.735 8.950 8.210 0.202 0.116 0.408 82 N N -0.719 118.031 118.700 0.084 0.000 2.060 82 N HA -0.451 4.325 4.740 0.060 0.000 0.195 82 N C 1.711 177.262 175.510 0.069 0.000 1.028 82 N CA 3.401 56.496 53.050 0.074 0.000 0.861 82 N CB -0.517 38.025 38.487 0.091 0.000 1.029 82 N HN -0.173 8.271 8.380 0.105 0.000 0.428 83 A N -0.364 122.502 122.820 0.077 0.000 1.858 83 A HA -0.273 4.152 4.320 0.174 0.000 0.216 83 A C 2.200 179.757 177.584 -0.044 0.000 1.190 83 A CA 2.986 55.075 52.037 0.087 0.000 0.617 83 A CB -0.667 18.384 19.000 0.084 0.000 0.827 83 A HN -0.661 7.471 8.150 0.083 0.068 0.443 84 L N -0.950 120.234 121.223 -0.064 0.000 2.064 84 L HA -0.510 3.712 4.340 -0.196 0.000 0.216 84 L C 2.580 179.374 176.870 -0.126 0.000 1.077 84 L CA 3.217 57.987 54.840 -0.117 0.000 0.766 84 L CB -1.011 41.020 42.059 -0.046 0.000 0.890 84 L HN 0.247 8.411 8.230 -0.019 0.054 0.435 85 N N -0.848 117.819 118.700 -0.055 0.000 1.997 85 N HA -0.387 4.326 4.740 -0.044 0.000 0.198 85 N C 2.458 177.940 175.510 -0.047 0.000 1.063 85 N CA 3.472 56.501 53.050 -0.037 0.000 0.860 85 N CB -0.106 38.383 38.487 0.004 0.000 1.063 85 N HN 0.164 8.452 8.380 -0.019 0.081 0.424 86 K N -0.339 120.065 120.400 0.007 0.000 2.113 86 K HA -0.337 4.027 4.320 0.073 0.000 0.208 86 K C 2.656 179.232 176.600 -0.040 0.000 1.047 86 K CA 2.936 59.273 56.287 0.085 0.000 0.928 86 K CB -0.428 32.209 32.500 0.230 0.000 0.716 86 K HN -0.468 7.805 8.250 0.039 0.000 0.446 87 S N 0.257 115.691 115.700 -0.443 0.000 2.547 87 S HA -0.146 3.167 4.470 -1.927 0.000 0.235 87 S C 1.048 175.385 174.600 -0.438 0.000 0.980 87 S CA 1.437 59.002 58.200 -1.059 0.000 0.941 87 S CB -0.060 62.472 63.200 -1.113 0.000 0.763 87 S HN 0.406 8.310 8.310 -0.326 0.211 0.532 88 G N 1.275 109.941 108.800 -0.224 0.000 2.176 88 G HA2 -0.365 3.583 3.960 -0.084 0.000 0.252 88 G HA3 -0.365 3.529 3.960 -0.110 0.000 0.252 88 G C -0.717 174.106 174.900 -0.128 0.000 1.024 88 G CA 0.618 45.641 45.100 -0.129 0.000 0.755 88 G HN 0.342 8.292 8.290 -0.177 0.234 0.507 89 L N 0.421 121.557 121.223 -0.146 0.000 3.034 89 L HA 0.386 4.663 4.340 -0.105 0.000 0.245 89 L C 0.671 177.488 176.870 -0.088 0.000 1.295 89 L CA -2.813 51.956 54.840 -0.119 0.000 1.068 89 L CB -1.112 40.865 42.059 -0.137 0.000 1.426 89 L HN 0.444 8.427 8.230 -0.170 0.145 0.531 90 S N 1.481 117.138 115.700 -0.072 0.000 2.399 90 S HA -0.564 3.877 4.470 -0.048 0.000 0.235 90 S C 1.217 175.782 174.600 -0.058 0.000 1.063 90 S CA 3.939 62.106 58.200 -0.054 0.000 1.070 90 S CB -0.367 62.808 63.200 -0.041 0.000 0.904 90 S HN 0.267 8.461 8.310 -0.072 0.073 0.456 91 D N 2.551 122.914 120.400 -0.063 0.000 2.137 91 D HA -0.278 4.327 4.640 -0.057 0.000 0.189 91 D C 1.837 178.083 176.300 -0.089 0.000 0.998 91 D CA 2.821 56.780 54.000 -0.067 0.000 0.839 91 D CB -0.364 40.397 40.800 -0.065 0.000 0.962 91 D HN 0.055 8.383 8.370 -0.063 0.004 0.446 92 L N -0.766 120.393 121.223 -0.107 0.000 1.956 92 L HA -0.411 3.810 4.340 -0.199 0.000 0.216 92 L C 1.974 178.755 176.870 -0.149 0.000 1.073 92 L CA 3.088 57.831 54.840 -0.162 0.000 0.762 92 L CB -0.939 41.027 42.059 -0.155 0.000 0.889 92 L HN -0.330 7.843 8.230 -0.096 0.000 0.433 93 A N -0.607 122.160 122.820 -0.089 0.000 1.882 93 A HA -0.556 3.749 4.320 -0.025 0.000 0.220 93 A C 2.024 179.576 177.584 -0.053 0.000 1.253 93 A CA 3.240 55.248 52.037 -0.047 0.000 0.664 93 A CB -1.150 17.835 19.000 -0.025 0.000 0.838 93 A HN -0.323 7.781 8.150 -0.077 0.000 0.460 94 E N -1.645 118.524 120.200 -0.052 0.000 2.097 94 E HA -0.436 3.896 4.350 -0.031 0.000 0.196 94 E C 3.272 179.837 176.600 -0.059 0.000 1.000 94 E CA 3.398 59.772 56.400 -0.045 0.000 0.804 94 E CB -0.311 29.365 29.700 -0.041 0.000 0.740 94 E HN 0.513 8.724 8.360 -0.053 0.117 0.454 95 S N 0.143 115.790 115.700 -0.089 0.000 2.354 95 S HA -0.297 4.124 4.470 -0.082 0.000 0.219 95 S C 2.738 177.268 174.600 -0.117 0.000 1.035 95 S CA 3.215 61.349 58.200 -0.110 0.000 1.037 95 S CB 0.067 63.176 63.200 -0.153 0.000 0.956 95 S HN 0.313 8.361 8.310 -0.099 0.202 0.428 96 L N 0.787 121.908 121.223 -0.171 0.000 1.944 96 L HA -0.298 3.949 4.340 -0.156 0.000 0.218 96 L C 2.016 178.863 176.870 -0.038 0.000 1.075 96 L CA 2.732 57.490 54.840 -0.137 0.000 0.767 96 L CB -0.924 41.039 42.059 -0.159 0.000 0.890 96 L HN 0.447 8.437 8.230 -0.221 0.107 0.434 97 T N -3.304 111.239 114.554 -0.018 0.000 2.653 97 T HA -0.337 4.028 4.350 0.024 0.000 0.268 97 T C 0.761 175.458 174.700 -0.005 0.000 1.035 97 T CA 2.632 64.735 62.100 0.005 0.000 1.154 97 T CB 0.294 69.166 68.868 0.007 0.000 0.862 97 T HN 0.126 8.351 8.240 -0.025 0.000 0.441 98 N N 1.050 119.737 118.700 -0.021 0.000 2.560 98 N HA -0.389 4.418 4.740 -0.026 -0.083 0.296 98 N C -0.724 174.781 175.510 -0.009 0.000 1.257 98 N CA 1.092 54.130 53.050 -0.020 0.000 0.717 98 N CB -0.164 38.310 38.487 -0.021 0.000 0.951 98 N HN 0.243 8.409 8.380 -0.033 0.195 0.542 99 D N 0.313 120.708 120.400 -0.008 0.000 2.290 99 D HA -0.158 4.482 4.640 0.000 0.000 0.224 99 D C -0.442 175.855 176.300 -0.004 0.000 0.967 99 D CA 1.525 55.523 54.000 -0.003 0.000 0.893 99 D CB 0.815 41.614 40.800 -0.002 0.000 1.037 99 D HN 0.478 8.841 8.370 -0.012 0.000 0.477 100 N N -3.504 115.192 118.700 -0.007 0.000 3.856 100 N HA -0.014 4.721 4.740 -0.008 0.000 0.237 100 N C -1.724 173.781 175.510 -0.009 0.000 1.351 100 N CA -0.168 52.877 53.050 -0.007 0.000 0.805 100 N CB 0.454 38.939 38.487 -0.004 0.000 1.487 100 N HN -0.695 7.679 8.380 -0.010 0.000 0.431 101 E N -1.460 118.735 120.200 -0.008 0.000 2.279 101 E HA 0.085 4.429 4.350 -0.011 0.000 0.199 101 E C 0.115 176.710 176.600 -0.007 0.000 0.893 101 E CA 0.711 57.105 56.400 -0.009 0.000 0.978 101 E CB 0.975 30.669 29.700 -0.010 0.000 0.964 101 E HN 0.439 8.795 8.360 -0.007 0.000 0.486 102 T N -2.014 112.536 114.554 -0.006 0.000 3.388 102 T HA 0.074 4.421 4.350 -0.005 0.000 0.254 102 T C -0.754 173.944 174.700 -0.004 0.000 1.002 102 T CA 0.324 62.421 62.100 -0.005 0.000 1.164 102 T CB 0.955 69.820 68.868 -0.005 0.000 1.184 102 T HN -0.479 7.757 8.240 -0.006 0.000 0.399 103 N N 0.868 119.566 118.700 -0.003 0.000 2.258 103 N HA 0.294 5.033 4.740 -0.002 0.000 0.299 103 N C -0.833 174.676 175.510 -0.002 0.000 1.047 103 N CA -0.347 52.702 53.050 -0.002 0.000 0.814 103 N CB 1.591 40.077 38.487 -0.002 0.000 1.413 103 N HN -0.202 8.175 8.380 -0.004 0.000 0.478 104 S N 2.540 118.239 115.700 -0.001 0.000 3.148 104 S HA 0.110 4.579 4.470 -0.001 0.000 0.246 104 S C 0.136 174.736 174.600 -0.000 0.000 1.041 104 S CA 0.901 59.100 58.200 -0.001 0.000 0.813 104 S CB 0.450 63.650 63.200 -0.000 0.000 0.813 104 S HN 0.545 8.854 8.310 -0.001 0.000 0.546 105 S N -0.659 115.041 115.700 0.000 0.000 4.738 105 S HA 0.011 4.481 4.470 0.001 0.000 0.176 105 S C -0.962 173.638 174.600 0.001 0.000 1.108 105 S CA 0.420 58.621 58.200 0.001 0.000 1.277 105 S CB 0.713 63.914 63.200 0.002 0.000 1.680 105 S HN -0.180 8.130 8.310 0.000 0.000 0.502 106 G N 6.207 115.008 108.800 0.001 0.000 2.269 106 G HA2 -0.140 3.821 3.960 0.002 0.000 0.237 106 G HA3 -0.140 3.821 3.960 0.001 0.000 0.237 106 G C -1.700 173.201 174.900 0.002 0.000 0.761 106 G CA -0.262 44.839 45.100 0.002 0.000 1.141 106 G HN 0.113 8.404 8.290 0.002 0.000 0.319 107 P HA -0.020 4.401 4.420 0.002 0.000 0.263 107 P C -0.595 176.707 177.300 0.002 0.000 1.601 107 P CA -0.481 62.621 63.100 0.002 0.000 1.161 107 P CB -1.142 30.559 31.700 0.002 0.000 1.730 108 S N 2.624 118.325 115.700 0.002 0.000 3.716 108 S HA -0.300 4.171 4.470 0.001 0.000 0.741 108 S C -1.391 173.210 174.600 0.002 0.000 1.683 108 S CA 0.900 59.101 58.200 0.002 0.000 1.667 108 S CB -0.102 63.099 63.200 0.002 0.000 0.373 108 S HN -0.200 8.111 8.310 0.001 0.000 0.933 109 S N 1.199 116.900 115.700 0.002 0.000 2.536 109 S HA 0.202 4.673 4.470 0.002 0.000 0.298 109 S C -0.553 174.048 174.600 0.002 0.000 1.083 109 S CA -0.330 57.871 58.200 0.002 0.000 0.995 109 S CB 0.676 63.876 63.200 0.001 0.000 1.058 109 S HN 0.170 8.481 8.310 0.001 0.000 0.488 110 G N 0.000 108.801 108.800 0.002 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 110 G CA 0.000 45.101 45.100 0.002 0.000 0.502 110 G HN 0.000 8.291 8.290 0.002 0.000 0.925