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 2dbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMVN EYKKILLLKG FELMDDYHFT SIKSLLAYDL GLTTKMQEEY DATA SEQUENCE NRIKITDLME KKFQGVACLD KLIELAKDMP SLKNLVNNLR KEKSKVASGP DATA SEQUENCE SSG 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 -1.436 114.264 115.700 0.000 0.000 2.545 2 S HA 0.292 4.762 4.470 0.000 0.000 0.232 2 S C 0.162 174.762 174.600 0.000 0.000 1.070 2 S CA 0.292 58.492 58.200 0.000 0.000 0.923 2 S CB 0.235 63.435 63.200 0.000 0.000 0.806 2 S HN 0.264 8.574 8.310 0.000 0.000 0.506 3 S N -0.794 114.906 115.700 0.000 0.000 2.556 3 S HA 0.248 4.718 4.470 -0.000 0.000 0.271 3 S C -0.075 174.524 174.600 -0.001 0.000 1.135 3 S CA 0.072 58.272 58.200 -0.000 0.000 0.858 3 S CB 0.983 64.183 63.200 -0.000 0.000 1.114 3 S HN -0.654 7.655 8.310 -0.000 0.000 0.468 4 G N 1.522 110.322 108.800 -0.001 0.000 2.459 4 G HA2 0.165 4.124 3.960 -0.001 0.000 0.213 4 G HA3 0.165 4.124 3.960 -0.001 0.000 0.213 4 G C -0.072 174.827 174.900 -0.001 0.000 1.155 4 G CA 0.042 45.141 45.100 -0.001 0.000 0.811 4 G HN 0.394 8.683 8.290 -0.001 0.000 0.534 5 S N -1.793 113.906 115.700 -0.002 0.000 2.543 5 S HA 0.233 4.702 4.470 -0.002 0.000 0.273 5 S C -1.913 172.685 174.600 -0.003 0.000 1.152 5 S CA -0.190 58.008 58.200 -0.002 0.000 0.910 5 S CB 0.954 64.152 63.200 -0.003 0.000 1.105 5 S HN -0.147 8.162 8.310 -0.002 0.000 0.465 6 S N 1.895 117.593 115.700 -0.003 0.000 2.533 6 S HA 0.316 4.783 4.470 -0.005 0.000 0.271 6 S C -1.245 173.352 174.600 -0.004 0.000 1.143 6 S CA 0.476 58.674 58.200 -0.004 0.000 0.891 6 S CB 1.572 64.771 63.200 -0.002 0.000 1.105 6 S HN 0.272 8.580 8.310 -0.003 0.000 0.468 7 G N 1.755 110.551 108.800 -0.007 0.000 4.908 7 G HA2 0.089 4.046 3.960 -0.005 0.000 0.267 7 G HA3 0.089 4.043 3.960 -0.011 0.000 0.267 7 G C -1.175 173.718 174.900 -0.011 0.000 0.958 7 G CA 0.187 45.282 45.100 -0.008 0.000 0.743 7 G HN 0.161 8.447 8.290 -0.008 0.000 0.410 8 M N 2.099 121.694 119.600 -0.008 0.000 2.775 8 M HA 0.147 4.616 4.480 -0.017 0.000 0.313 8 M C -0.947 175.353 176.300 0.000 0.000 1.429 8 M CA 0.858 56.153 55.300 -0.008 0.000 1.494 8 M CB -0.062 32.536 32.600 -0.003 0.000 1.274 8 M HN -0.075 8.212 8.290 -0.005 0.000 0.491 9 V N 4.108 124.021 119.914 -0.001 0.000 2.711 9 V HA 0.114 4.244 4.120 0.016 0.000 0.335 9 V C -1.821 174.285 176.094 0.020 0.000 1.235 9 V CA -0.276 62.030 62.300 0.011 0.000 1.250 9 V CB 0.150 31.979 31.823 0.010 0.000 1.469 9 V HN -0.103 8.081 8.190 -0.011 0.000 0.646 10 N N 0.052 118.765 118.700 0.021 0.000 2.522 10 N HA -0.305 4.468 4.740 0.055 0.000 0.281 10 N C 0.250 175.766 175.510 0.011 0.000 1.267 10 N CA 0.627 53.704 53.050 0.046 0.000 0.675 10 N CB -0.206 38.334 38.487 0.089 0.000 0.890 10 N HN -0.057 8.331 8.380 0.015 0.000 0.542 11 E N 0.627 120.771 120.200 -0.092 0.000 2.153 11 E HA -0.382 3.923 4.350 -0.075 0.000 0.194 11 E C 0.917 177.450 176.600 -0.112 0.000 0.988 11 E CA 2.590 58.902 56.400 -0.147 0.000 0.811 11 E CB 0.118 29.660 29.700 -0.263 0.000 0.746 11 E HN 0.304 8.588 8.360 -0.126 0.000 0.466 12 Y N -3.114 117.205 120.300 0.032 0.000 2.274 12 Y HA -0.273 4.296 4.550 0.031 0.000 0.290 12 Y C 2.176 178.106 175.900 0.049 0.000 1.145 12 Y CA 2.545 60.668 58.100 0.037 0.000 1.203 12 Y CB -0.647 37.837 38.460 0.039 0.000 0.984 12 Y HN 0.006 8.174 8.280 -0.147 0.024 0.533 13 K N -0.895 119.622 120.400 0.195 0.000 2.097 13 K HA -0.364 4.056 4.320 0.168 0.000 0.205 13 K C 1.939 178.609 176.600 0.117 0.000 1.050 13 K CA 3.097 59.473 56.287 0.149 0.000 0.938 13 K CB -0.413 32.159 32.500 0.119 0.000 0.718 13 K HN -0.408 7.824 8.250 0.178 0.124 0.442 14 K N -0.634 119.815 120.400 0.081 0.000 2.032 14 K HA -0.318 4.040 4.320 0.063 0.000 0.209 14 K C 2.446 179.089 176.600 0.072 0.000 1.048 14 K CA 3.414 59.737 56.287 0.061 0.000 0.927 14 K CB -0.105 32.411 32.500 0.028 0.000 0.712 14 K HN -0.783 7.420 8.250 0.067 0.087 0.441 15 I N -1.647 118.967 120.570 0.073 0.000 2.361 15 I HA -0.359 3.844 4.170 0.055 0.000 0.251 15 I C 2.263 178.435 176.117 0.091 0.000 1.133 15 I CA 3.810 65.154 61.300 0.073 0.000 1.413 15 I CB -0.240 37.805 38.000 0.076 0.000 1.073 15 I HN -0.639 7.613 8.210 0.070 0.000 0.424 16 L N -1.104 120.193 121.223 0.123 0.000 2.141 16 L HA -0.203 4.199 4.340 0.103 0.000 0.209 16 L C 0.870 177.864 176.870 0.206 0.000 1.094 16 L CA 2.822 57.750 54.840 0.147 0.000 0.763 16 L CB -0.245 41.921 42.059 0.178 0.000 0.908 16 L HN -0.479 7.709 8.230 0.133 0.122 0.437 17 L N -1.722 119.612 121.223 0.185 0.000 2.185 17 L HA -0.047 4.487 4.340 0.324 0.000 0.198 17 L C 1.457 178.417 176.870 0.150 0.000 1.079 17 L CA 2.257 57.221 54.840 0.206 0.000 0.780 17 L CB 0.051 42.195 42.059 0.143 0.000 0.955 17 L HN -0.800 7.389 8.230 0.145 0.128 0.462 18 L N -2.487 118.795 121.223 0.098 0.000 1.989 18 L HA -0.317 4.061 4.340 0.064 0.000 0.211 18 L C 1.512 178.416 176.870 0.057 0.000 1.071 18 L CA 3.525 58.404 54.840 0.067 0.000 0.749 18 L CB 0.044 42.131 42.059 0.046 0.000 0.890 18 L HN 0.079 8.364 8.230 0.091 0.000 0.431 19 K N -1.992 118.439 120.400 0.052 0.000 2.847 19 K HA 0.151 4.483 4.320 0.020 0.000 0.213 19 K C -1.144 175.463 176.600 0.011 0.000 1.174 19 K CA -0.708 55.595 56.287 0.027 0.000 1.095 19 K CB -0.622 31.890 32.500 0.019 0.000 1.581 19 K HN -0.453 7.725 8.250 0.061 0.109 0.514 20 G N -1.858 106.950 108.800 0.014 0.000 4.120 20 G HA2 0.151 4.033 3.960 -0.131 0.000 0.195 20 G HA3 0.151 4.299 3.960 -0.048 -0.216 0.195 20 G C -0.954 173.849 174.900 -0.163 0.000 1.420 20 G CA 1.223 46.274 45.100 -0.081 0.000 0.981 20 G HN -0.530 7.740 8.290 0.050 0.050 0.496 21 F N 0.751 120.746 119.950 0.075 0.000 2.559 21 F HA 0.354 4.969 4.527 0.148 0.000 0.286 21 F C 1.695 177.512 175.800 0.030 0.000 1.108 21 F CA 1.902 59.968 58.000 0.109 0.000 1.436 21 F CB 1.771 40.876 39.000 0.175 0.000 1.130 21 F HN -0.739 7.734 8.300 0.288 0.000 0.584 22 E N -0.683 119.630 120.200 0.188 0.000 2.153 22 E HA -0.262 4.126 4.350 0.062 0.000 0.194 22 E C 0.581 177.202 176.600 0.034 0.000 0.988 22 E CA 2.929 59.378 56.400 0.082 0.000 0.811 22 E CB 0.127 29.868 29.700 0.068 0.000 0.746 22 E HN -0.240 8.245 8.360 0.208 0.000 0.466 23 L N -3.231 118.013 121.223 0.034 0.000 3.034 23 L HA 0.211 4.559 4.340 0.013 0.000 0.245 23 L C -0.875 176.009 176.870 0.023 0.000 1.295 23 L CA -1.488 53.362 54.840 0.017 0.000 1.068 23 L CB -0.472 41.591 42.059 0.008 0.000 1.426 23 L HN -0.361 7.872 8.230 0.044 0.024 0.531 24 M N 2.707 122.328 119.600 0.036 0.000 2.227 24 M HA 0.192 4.742 4.480 0.117 0.000 0.335 24 M C -1.774 174.585 176.300 0.098 0.000 1.053 24 M CA -0.927 54.432 55.300 0.097 0.000 0.973 24 M CB 2.733 35.417 32.600 0.140 0.000 1.623 24 M HN -0.573 7.579 8.290 0.025 0.153 0.434 25 D N 6.585 127.110 120.400 0.208 0.000 2.423 25 D HA 0.119 4.790 4.640 0.053 0.000 0.255 25 D C 0.216 176.625 176.300 0.181 0.000 1.174 25 D CA -1.650 52.435 54.000 0.142 0.000 1.008 25 D CB 0.940 41.827 40.800 0.146 0.000 1.101 25 D HN 0.359 8.938 8.370 0.348 0.000 0.516 26 D N -0.799 119.686 120.400 0.142 0.000 2.218 26 D HA -0.312 4.524 4.640 0.327 0.000 0.204 26 D C 1.844 178.245 176.300 0.168 0.000 0.976 26 D CA 3.630 57.751 54.000 0.203 0.000 0.853 26 D CB -0.318 40.569 40.800 0.145 0.000 0.939 26 D HN 0.435 8.861 8.370 0.092 0.000 0.481 27 Y N -1.456 118.785 120.300 -0.098 0.000 2.256 27 Y HA -0.346 4.113 4.550 -0.152 0.000 0.288 27 Y C 0.454 176.162 175.900 -0.320 0.000 1.155 27 Y CA 2.607 60.543 58.100 -0.275 0.000 1.203 27 Y CB -0.250 37.921 38.460 -0.481 0.000 0.980 27 Y HN -0.054 8.337 8.280 0.135 -0.030 0.530 28 H N -4.628 114.473 119.070 0.053 0.000 2.788 28 H HA 0.058 4.498 4.556 -0.192 0.000 0.262 28 H C 1.187 176.577 175.328 0.103 0.000 0.968 28 H CA 1.546 57.574 56.048 -0.033 0.000 1.218 28 H CB 0.975 30.730 29.762 -0.011 0.000 1.443 28 H HN -0.409 7.928 8.280 -0.021 -0.070 0.478 29 F N 2.234 122.261 119.950 0.128 0.000 2.250 29 F HA -0.110 4.549 4.527 0.220 0.000 0.301 29 F C 1.326 177.193 175.800 0.111 0.000 1.077 29 F CA 2.902 60.996 58.000 0.156 0.000 1.348 29 F CB 0.083 39.175 39.000 0.153 0.000 1.040 29 F HN 0.706 9.070 8.300 0.408 0.181 0.509 30 T N -0.809 113.798 114.554 0.088 0.000 3.035 30 T HA -0.142 4.156 4.350 -0.087 0.000 0.259 30 T C 1.942 176.615 174.700 -0.046 0.000 1.078 30 T CA 3.534 65.623 62.100 -0.019 0.000 1.132 30 T CB -0.066 68.814 68.868 0.021 0.000 0.900 30 T HN -0.587 7.709 8.240 0.146 0.032 0.480 31 S N 3.497 119.172 115.700 -0.042 0.000 2.348 31 S HA -0.163 4.267 4.470 -0.066 0.000 0.219 31 S C 1.607 176.188 174.600 -0.032 0.000 1.033 31 S CA 3.976 62.140 58.200 -0.060 0.000 0.974 31 S CB -0.165 62.971 63.200 -0.106 0.000 0.868 31 S HN -0.462 7.727 8.310 -0.025 0.106 0.459 32 I N -0.010 120.560 120.570 0.000 0.000 2.286 32 I HA -0.365 3.802 4.170 -0.004 0.000 0.248 32 I C 1.711 177.846 176.117 0.030 0.000 1.115 32 I CA 2.536 63.847 61.300 0.019 0.000 1.392 32 I CB -1.255 36.767 38.000 0.036 0.000 1.065 32 I HN 0.676 8.796 8.210 0.029 0.106 0.418 33 K N -0.798 119.586 120.400 -0.027 0.000 2.148 33 K HA -0.303 3.983 4.320 -0.056 0.000 0.204 33 K C 2.731 179.288 176.600 -0.071 0.000 1.050 33 K CA 3.506 59.735 56.287 -0.097 0.000 0.942 33 K CB -0.554 31.784 32.500 -0.270 0.000 0.724 33 K HN -0.574 7.636 8.250 -0.050 0.010 0.446 34 S N 0.096 115.763 115.700 -0.054 0.000 2.357 34 S HA -0.190 4.256 4.470 -0.039 0.000 0.221 34 S C 1.905 176.503 174.600 -0.003 0.000 1.031 34 S CA 3.037 61.217 58.200 -0.034 0.000 0.982 34 S CB -0.117 63.060 63.200 -0.038 0.000 0.853 34 S HN -0.681 7.483 8.310 -0.057 0.112 0.458 35 L N 0.532 121.752 121.223 -0.004 0.000 2.083 35 L HA -0.301 4.039 4.340 0.001 0.000 0.209 35 L C 2.626 179.536 176.870 0.067 0.000 1.083 35 L CA 3.157 58.005 54.840 0.013 0.000 0.752 35 L CB 0.074 42.126 42.059 -0.012 0.000 0.899 35 L HN 0.082 8.301 8.230 -0.017 0.000 0.433 36 L N -2.590 118.669 121.223 0.060 0.000 2.217 36 L HA -0.191 4.225 4.340 0.127 0.000 0.211 36 L C 1.435 178.351 176.870 0.076 0.000 1.107 36 L CA 1.819 56.715 54.840 0.094 0.000 0.783 36 L CB -0.297 41.823 42.059 0.102 0.000 0.919 36 L HN 0.182 8.434 8.230 0.036 0.000 0.442 37 A N -0.818 122.022 122.820 0.034 0.000 1.978 37 A HA -0.308 4.028 4.320 -0.060 -0.052 0.220 37 A C 1.921 179.537 177.584 0.053 0.000 1.170 37 A CA 2.910 54.946 52.037 -0.001 0.000 0.636 37 A CB -1.072 17.914 19.000 -0.023 0.000 0.810 37 A HN -0.358 7.671 8.150 0.022 0.134 0.448 38 Y N -3.160 117.129 120.300 -0.018 0.000 2.293 38 Y HA -0.297 4.243 4.550 -0.017 0.000 0.291 38 Y C 0.893 176.798 175.900 0.008 0.000 1.137 38 Y CA 3.045 61.141 58.100 -0.007 0.000 1.202 38 Y CB 0.181 38.641 38.460 -0.000 0.000 0.990 38 Y HN -0.711 7.674 8.280 0.217 0.025 0.537 39 D N -1.131 119.324 120.400 0.092 0.000 2.232 39 D HA -0.044 4.586 4.640 -0.017 0.000 0.220 39 D C 1.553 177.838 176.300 -0.025 0.000 0.982 39 D CA 2.106 56.137 54.000 0.051 0.000 0.892 39 D CB 0.454 41.387 40.800 0.223 0.000 1.040 39 D HN -0.480 7.849 8.370 0.162 0.138 0.463 40 L N -2.323 118.905 121.223 0.009 0.000 2.131 40 L HA -0.235 4.078 4.340 -0.045 0.000 0.210 40 L C 1.451 178.275 176.870 -0.076 0.000 1.092 40 L CA 1.774 56.594 54.840 -0.034 0.000 0.759 40 L CB 0.424 42.470 42.059 -0.021 0.000 0.903 40 L HN 0.026 8.294 8.230 0.064 0.000 0.435 41 G N -3.232 105.515 108.800 -0.089 0.000 2.141 41 G HA2 -0.341 3.594 3.960 -0.116 0.000 0.195 41 G HA3 -0.341 3.559 3.960 -0.100 0.000 0.195 41 G C -0.579 174.251 174.900 -0.117 0.000 1.012 41 G CA -0.257 44.780 45.100 -0.105 0.000 0.696 41 G HN -0.360 7.765 8.290 -0.066 0.126 0.508 42 L N -0.814 120.321 121.223 -0.147 0.000 2.479 42 L HA 0.040 4.212 4.340 -0.279 0.000 0.248 42 L C -0.531 176.259 176.870 -0.133 0.000 1.205 42 L CA 0.008 54.715 54.840 -0.222 0.000 0.817 42 L CB 0.818 42.691 42.059 -0.310 0.000 1.162 42 L HN -0.796 7.282 8.230 -0.120 0.080 0.486 43 T N -6.822 107.649 114.554 -0.137 0.000 2.654 43 T HA 0.296 4.615 4.350 -0.052 0.000 0.289 43 T C 0.324 174.984 174.700 -0.067 0.000 1.062 43 T CA -2.054 60.002 62.100 -0.073 0.000 1.041 43 T CB 1.945 70.785 68.868 -0.047 0.000 1.417 43 T HN -0.298 7.824 8.240 -0.195 0.000 0.510 44 T N 0.654 115.187 114.554 -0.036 0.000 2.915 44 T HA -0.314 4.213 4.350 -0.033 -0.198 0.269 44 T C 1.280 175.971 174.700 -0.015 0.000 1.071 44 T CA 3.820 65.905 62.100 -0.025 0.000 1.132 44 T CB -0.261 68.601 68.868 -0.011 0.000 0.878 44 T HN 0.143 8.368 8.240 -0.025 0.000 0.479 45 K N 1.621 122.016 120.400 -0.009 0.000 2.067 45 K HA -0.107 4.224 4.320 0.019 0.000 0.203 45 K C 1.992 178.611 176.600 0.031 0.000 1.048 45 K CA 2.652 58.948 56.287 0.014 0.000 0.954 45 K CB 0.127 32.639 32.500 0.020 0.000 0.737 45 K HN -0.734 7.478 8.250 -0.015 0.029 0.444 46 M N -1.274 118.329 119.600 0.005 0.000 2.296 46 M HA -0.355 4.253 4.480 0.214 0.000 0.265 46 M C 2.308 178.590 176.300 -0.029 0.000 1.064 46 M CA 3.670 58.986 55.300 0.027 0.000 1.109 46 M CB -0.271 32.211 32.600 -0.196 0.000 1.396 46 M HN -0.609 7.666 8.290 -0.025 0.000 0.430 47 Q N -0.719 119.023 119.800 -0.097 0.000 2.135 47 Q HA -0.363 3.865 4.340 -0.187 0.000 0.204 47 Q C 2.490 178.474 176.000 -0.027 0.000 0.981 47 Q CA 3.684 59.418 55.803 -0.113 0.000 0.856 47 Q CB -0.428 28.241 28.738 -0.114 0.000 0.902 47 Q HN 0.180 8.371 8.270 -0.091 0.025 0.425 48 E N -2.501 117.717 120.200 0.029 0.000 2.190 48 E HA -0.150 4.249 4.350 0.082 0.000 0.191 48 E C 1.348 178.012 176.600 0.107 0.000 0.978 48 E CA 2.179 58.622 56.400 0.071 0.000 0.839 48 E CB 0.095 29.830 29.700 0.058 0.000 0.787 48 E HN -0.650 7.614 8.360 0.021 0.108 0.473 49 E N -1.826 118.452 120.200 0.132 0.000 2.046 49 E HA -0.192 4.212 4.350 0.090 0.000 0.190 49 E C 1.167 177.864 176.600 0.161 0.000 0.982 49 E CA 1.973 58.456 56.400 0.140 0.000 0.800 49 E CB 0.719 30.514 29.700 0.158 0.000 0.756 49 E HN -0.589 7.763 8.360 0.125 0.084 0.449 50 Y N -0.168 120.126 120.300 -0.010 0.000 2.511 50 Y HA -0.133 4.407 4.550 -0.016 0.000 0.347 50 Y C -0.545 175.360 175.900 0.008 0.000 1.257 50 Y CA 1.590 59.678 58.100 -0.019 0.000 1.469 50 Y CB 0.563 38.991 38.460 -0.053 0.000 1.353 50 Y HN 0.027 8.483 8.280 0.498 0.123 0.617 51 N N -1.149 117.616 118.700 0.109 0.000 2.525 51 N HA 0.146 4.986 4.740 0.167 0.000 0.288 51 N C 0.744 176.312 175.510 0.096 0.000 1.242 51 N CA -1.330 51.784 53.050 0.106 0.000 0.905 51 N CB 2.453 40.962 38.487 0.035 0.000 1.258 51 N HN -0.000 8.400 8.380 0.033 0.000 0.551 52 R N 0.214 120.788 120.500 0.123 0.000 2.083 52 R HA -0.307 4.063 4.340 0.049 0.000 0.237 52 R C 1.874 178.107 176.300 -0.112 0.000 1.137 52 R CA 4.457 60.582 56.100 0.042 0.000 0.951 52 R CB -0.334 30.020 30.300 0.091 0.000 0.851 52 R HN 0.392 8.741 8.270 0.131 0.000 0.434 53 I N -2.191 118.362 120.570 -0.029 0.000 2.394 53 I HA -0.342 3.821 4.170 -0.011 0.000 0.251 53 I C 1.786 177.880 176.117 -0.040 0.000 1.136 53 I CA 3.155 64.441 61.300 -0.024 0.000 1.425 53 I CB -0.411 37.588 38.000 -0.001 0.000 1.079 53 I HN -0.139 8.073 8.210 0.003 0.000 0.425 54 K N 0.751 121.129 120.400 -0.038 0.000 2.026 54 K HA -0.213 4.093 4.320 -0.023 0.000 0.208 54 K C 2.049 178.666 176.600 0.029 0.000 1.048 54 K CA 2.888 59.170 56.287 -0.007 0.000 0.929 54 K CB -0.765 31.723 32.500 -0.021 0.000 0.713 54 K HN -0.203 7.905 8.250 -0.030 0.124 0.439 55 I N -2.290 118.238 120.570 -0.071 0.000 2.286 55 I HA -0.367 3.794 4.170 -0.016 0.000 0.248 55 I C 2.132 178.168 176.117 -0.135 0.000 1.115 55 I CA 2.338 63.537 61.300 -0.167 0.000 1.392 55 I CB -1.269 36.434 38.000 -0.496 0.000 1.065 55 I HN -0.303 7.839 8.210 -0.114 0.000 0.418 56 T N 2.741 117.183 114.554 -0.186 0.000 2.746 56 T HA -0.429 4.030 4.350 0.181 0.000 0.267 56 T C 1.503 176.257 174.700 0.090 0.000 1.039 56 T CA 6.022 68.146 62.100 0.041 0.000 1.142 56 T CB -0.372 68.544 68.868 0.080 0.000 0.866 56 T HN -0.446 7.612 8.240 -0.281 0.013 0.444 57 D N 1.225 121.656 120.400 0.051 0.000 2.178 57 D HA -0.161 4.521 4.640 0.070 0.000 0.201 57 D C 2.209 178.553 176.300 0.073 0.000 0.980 57 D CA 3.024 57.060 54.000 0.060 0.000 0.842 57 D CB 0.033 40.854 40.800 0.035 0.000 0.948 57 D HN -0.473 7.908 8.370 0.018 0.000 0.472 58 L N -1.263 120.009 121.223 0.082 0.000 2.179 58 L HA -0.245 4.132 4.340 0.063 0.000 0.208 58 L C 2.169 179.117 176.870 0.130 0.000 1.096 58 L CA 2.469 57.361 54.840 0.087 0.000 0.779 58 L CB -0.040 42.074 42.059 0.091 0.000 0.922 58 L HN -0.618 7.528 8.230 0.070 0.127 0.443 59 M N -0.916 118.801 119.600 0.196 0.000 2.175 59 M HA -0.394 4.373 4.480 0.478 0.000 0.264 59 M C 2.471 178.967 176.300 0.327 0.000 1.063 59 M CA 4.195 59.696 55.300 0.335 0.000 1.119 59 M CB -0.219 32.566 32.600 0.309 0.000 1.377 59 M HN -0.184 8.103 8.290 0.164 0.101 0.415 60 E N 0.011 120.331 120.200 0.199 0.000 2.112 60 E HA -0.176 4.444 4.350 0.188 -0.157 0.190 60 E C 1.884 178.544 176.600 0.100 0.000 0.979 60 E CA 2.414 58.910 56.400 0.159 0.000 0.814 60 E CB -0.247 29.531 29.700 0.130 0.000 0.762 60 E HN -0.466 7.995 8.360 0.169 0.000 0.460 61 K N -2.461 117.976 120.400 0.061 0.000 2.097 61 K HA -0.236 4.091 4.320 0.012 0.000 0.205 61 K C 1.948 178.506 176.600 -0.069 0.000 1.050 61 K CA 2.216 58.506 56.287 0.006 0.000 0.938 61 K CB 0.240 32.743 32.500 0.004 0.000 0.718 61 K HN -0.476 7.821 8.250 0.078 0.000 0.442 62 K N -3.331 116.988 120.400 -0.135 0.000 2.186 62 K HA -0.119 3.987 4.320 -0.356 0.000 0.202 62 K C 0.655 176.847 176.600 -0.681 0.000 1.052 62 K CA 1.791 57.807 56.287 -0.451 0.000 0.965 62 K CB 1.143 33.271 32.500 -0.620 0.000 0.746 62 K HN -0.461 7.765 8.250 -0.039 0.000 0.457 63 F N -0.475 119.485 119.950 0.017 0.000 2.513 63 F HA 0.221 4.748 4.527 -0.000 0.000 0.358 63 F C -1.478 174.323 175.800 0.003 0.000 1.118 63 F CA -1.650 56.353 58.000 0.006 0.000 1.037 63 F CB 0.969 39.973 39.000 0.006 0.000 1.276 63 F HN -0.462 7.783 8.300 0.078 0.102 0.446 64 Q N 2.789 122.656 119.800 0.112 0.000 2.259 64 Q HA 0.150 4.542 4.340 0.086 0.000 0.246 64 Q C 0.817 176.840 176.000 0.040 0.000 0.920 64 Q CA 0.111 55.957 55.803 0.072 0.000 0.895 64 Q CB 1.560 30.323 28.738 0.042 0.000 1.220 64 Q HN 0.381 8.693 8.270 0.071 0.000 0.439 65 G N 0.860 109.663 108.800 0.005 0.000 2.615 65 G HA2 -0.293 3.604 3.960 -0.104 0.000 0.218 65 G HA3 -0.293 3.611 3.960 -0.093 0.000 0.218 65 G C 0.218 174.912 174.900 -0.343 0.000 1.339 65 G CA -0.247 44.777 45.100 -0.125 0.000 0.884 65 G HN 0.217 8.538 8.290 0.052 0.000 0.559 66 V N -0.666 118.949 119.914 -0.499 0.000 2.913 66 V HA -0.235 3.390 4.120 -0.826 0.000 0.260 66 V C 1.024 176.974 176.094 -0.240 0.000 1.098 66 V CA 1.642 63.621 62.300 -0.534 0.000 1.121 66 V CB -0.344 31.235 31.823 -0.407 0.000 0.714 66 V HN 0.269 8.224 8.190 -0.391 0.000 0.487 67 A N 0.495 123.233 122.820 -0.137 0.000 1.986 67 A HA -0.315 3.950 4.320 -0.092 0.000 0.220 67 A C 1.355 178.880 177.584 -0.098 0.000 1.171 67 A CA 2.937 54.932 52.037 -0.071 0.000 0.640 67 A CB -1.274 17.750 19.000 0.039 0.000 0.811 67 A HN 0.231 8.247 8.150 -0.129 0.056 0.451 68 C N -4.499 114.781 119.300 -0.033 0.000 2.422 68 C HA -0.301 4.150 4.460 -0.016 0.000 0.279 68 C C 1.823 176.778 174.990 -0.059 0.000 1.305 68 C CA 3.010 62.027 59.018 -0.001 0.000 1.757 68 C CB -0.156 27.643 27.740 0.098 0.000 1.962 68 C HN -0.586 7.606 8.230 -0.029 0.021 0.499 69 L N 0.737 121.916 121.223 -0.075 0.000 2.102 69 L HA -0.258 4.061 4.340 -0.035 0.000 0.202 69 L C 2.139 178.950 176.870 -0.097 0.000 1.076 69 L CA 2.940 57.743 54.840 -0.061 0.000 0.761 69 L CB -0.462 41.574 42.059 -0.038 0.000 0.921 69 L HN -0.496 7.532 8.230 -0.106 0.139 0.444 70 D N -1.116 119.215 120.400 -0.114 0.000 2.149 70 D HA -0.357 4.227 4.640 -0.094 0.000 0.198 70 D C 2.254 178.463 176.300 -0.150 0.000 0.990 70 D CA 3.526 57.457 54.000 -0.115 0.000 0.839 70 D CB -0.198 40.539 40.800 -0.104 0.000 0.948 70 D HN -0.271 8.027 8.370 -0.120 0.000 0.460 71 K N -1.087 119.181 120.400 -0.221 0.000 2.032 71 K HA -0.248 3.908 4.320 -0.273 0.000 0.209 71 K C 2.399 178.865 176.600 -0.222 0.000 1.048 71 K CA 2.707 58.809 56.287 -0.307 0.000 0.927 71 K CB -0.203 31.924 32.500 -0.622 0.000 0.712 71 K HN -0.114 7.989 8.250 -0.227 0.010 0.441 72 L N -0.920 120.193 121.223 -0.184 0.000 2.093 72 L HA -0.230 4.014 4.340 -0.161 0.000 0.208 72 L C 2.040 178.820 176.870 -0.151 0.000 1.085 72 L CA 2.786 57.530 54.840 -0.161 0.000 0.755 72 L CB -0.064 41.904 42.059 -0.152 0.000 0.904 72 L HN -0.849 7.275 8.230 -0.177 0.000 0.435 73 I N -1.695 118.798 120.570 -0.128 0.000 2.353 73 I HA -0.497 3.603 4.170 -0.117 0.000 0.248 73 I C 1.168 177.224 176.117 -0.101 0.000 1.119 73 I CA 3.981 65.215 61.300 -0.109 0.000 1.417 73 I CB -0.027 37.921 38.000 -0.086 0.000 1.078 73 I HN -0.114 7.925 8.210 -0.125 0.097 0.421 74 E N -1.606 118.531 120.200 -0.105 0.000 2.153 74 E HA -0.348 3.957 4.350 -0.075 0.000 0.194 74 E C 2.910 179.459 176.600 -0.086 0.000 0.988 74 E CA 3.056 59.402 56.400 -0.090 0.000 0.811 74 E CB 0.175 29.817 29.700 -0.097 0.000 0.746 74 E HN -0.106 8.072 8.360 -0.118 0.111 0.466 75 L N -2.915 118.248 121.223 -0.101 0.000 2.209 75 L HA -0.091 4.204 4.340 -0.075 0.000 0.207 75 L C 0.675 177.489 176.870 -0.093 0.000 1.094 75 L CA 1.744 56.530 54.840 -0.090 0.000 0.790 75 L CB 0.423 42.427 42.059 -0.091 0.000 0.932 75 L HN -0.681 7.461 8.230 -0.118 0.018 0.447 76 A N -4.799 117.951 122.820 -0.115 0.000 2.708 76 A HA 0.095 4.339 4.320 -0.127 0.000 0.293 76 A C -0.577 176.941 177.584 -0.111 0.000 1.303 76 A CA -0.907 51.048 52.037 -0.137 0.000 0.949 76 A CB -0.450 18.430 19.000 -0.200 0.000 1.121 76 A HN -0.453 7.529 8.150 -0.122 0.094 0.542 77 K N -0.195 120.157 120.400 -0.080 0.000 1.980 77 K HA -0.276 4.006 4.320 -0.064 0.000 0.208 77 K C 0.534 177.108 176.600 -0.043 0.000 1.043 77 K CA 2.985 59.236 56.287 -0.060 0.000 0.938 77 K CB 0.150 32.619 32.500 -0.051 0.000 0.724 77 K HN -0.489 7.626 8.250 -0.077 0.089 0.438 78 D N -0.190 120.191 120.400 -0.032 0.000 2.934 78 D HA -0.048 4.588 4.640 -0.007 0.000 0.237 78 D C -1.374 174.932 176.300 0.010 0.000 1.158 78 D CA 0.721 54.716 54.000 -0.010 0.000 0.971 78 D CB -1.539 39.258 40.800 -0.005 0.000 1.123 78 D HN -0.020 8.328 8.370 -0.037 0.000 0.467 79 M N 0.731 120.332 119.600 0.001 0.000 1.956 79 M HA 0.550 5.098 4.480 0.113 0.000 0.256 79 M C -1.929 174.397 176.300 0.043 0.000 0.869 79 M CA -3.468 51.857 55.300 0.041 0.000 0.886 79 M CB 0.696 33.264 32.600 -0.053 0.000 1.739 79 M HN -0.402 7.798 8.290 -0.021 0.077 0.381 80 P HA -0.237 4.202 4.420 0.030 0.000 0.220 80 P C 0.876 178.218 177.300 0.070 0.000 1.144 80 P CA 2.245 65.380 63.100 0.058 0.000 0.800 80 P CB 0.055 31.793 31.700 0.063 0.000 0.772 81 S N -2.600 113.186 115.700 0.142 0.000 2.414 81 S HA -0.154 4.391 4.470 0.124 0.000 0.227 81 S C 0.236 174.871 174.600 0.059 0.000 1.022 81 S CA 2.880 61.186 58.200 0.177 0.000 0.958 81 S CB 0.167 63.629 63.200 0.436 0.000 0.797 81 S HN 0.228 8.618 8.310 0.211 0.046 0.493 82 L N 0.509 121.677 121.223 -0.092 0.000 3.001 82 L HA 0.217 4.463 4.340 -0.158 0.000 0.234 82 L C -0.265 176.543 176.870 -0.103 0.000 1.321 82 L CA -0.960 53.763 54.840 -0.195 0.000 1.138 82 L CB -1.481 40.332 42.059 -0.411 0.000 1.503 82 L HN -0.222 7.848 8.230 -0.073 0.116 0.487 83 K N 0.280 120.652 120.400 -0.046 0.000 2.217 83 K HA -0.257 4.040 4.320 -0.037 0.000 0.202 83 K C 1.324 177.904 176.600 -0.033 0.000 1.051 83 K CA 2.967 59.235 56.287 -0.032 0.000 0.952 83 K CB -0.320 32.173 32.500 -0.011 0.000 0.736 83 K HN -0.698 7.445 8.250 -0.023 0.094 0.453 84 N N 0.516 119.197 118.700 -0.032 0.000 2.207 84 N HA -0.143 4.585 4.740 -0.019 0.000 0.182 84 N C 1.512 177.000 175.510 -0.038 0.000 1.020 84 N CA 2.302 55.336 53.050 -0.026 0.000 0.858 84 N CB -0.642 37.836 38.487 -0.016 0.000 0.991 84 N HN -0.171 8.168 8.380 -0.030 0.022 0.427 85 L N -0.170 121.017 121.223 -0.060 0.000 2.083 85 L HA -0.260 4.045 4.340 -0.057 0.000 0.209 85 L C 1.781 178.608 176.870 -0.072 0.000 1.083 85 L CA 3.227 58.021 54.840 -0.076 0.000 0.752 85 L CB 0.169 42.154 42.059 -0.124 0.000 0.899 85 L HN -0.073 8.115 8.230 -0.069 0.000 0.433 86 V N -1.631 118.238 119.914 -0.075 0.000 2.379 86 V HA -0.617 3.461 4.120 -0.071 0.000 0.245 86 V C 1.471 177.541 176.094 -0.041 0.000 1.044 86 V CA 4.899 67.161 62.300 -0.064 0.000 1.036 86 V CB -0.342 31.442 31.823 -0.065 0.000 0.664 86 V HN -0.457 7.674 8.190 -0.081 0.010 0.453 87 N N -0.707 117.973 118.700 -0.033 0.000 2.142 87 N HA -0.315 4.413 4.740 -0.018 0.000 0.186 87 N C 2.034 177.536 175.510 -0.014 0.000 1.023 87 N CA 3.364 56.402 53.050 -0.020 0.000 0.852 87 N CB 0.098 38.575 38.487 -0.016 0.000 0.998 87 N HN -0.457 7.901 8.380 -0.037 0.000 0.424 88 N N 0.885 119.576 118.700 -0.015 0.000 2.106 88 N HA -0.202 4.537 4.740 -0.002 0.000 0.188 88 N C 2.410 177.920 175.510 0.000 0.000 1.029 88 N CA 3.024 56.071 53.050 -0.006 0.000 0.848 88 N CB 0.093 38.576 38.487 -0.008 0.000 1.007 88 N HN 0.308 8.557 8.380 -0.022 0.117 0.423 89 L N -0.108 121.109 121.223 -0.009 0.000 2.017 89 L HA -0.391 3.960 4.340 0.018 0.000 0.208 89 L C 2.151 179.026 176.870 0.008 0.000 1.073 89 L CA 3.426 58.266 54.840 -0.000 0.000 0.745 89 L CB -0.208 41.836 42.059 -0.026 0.000 0.894 89 L HN -0.064 8.046 8.230 -0.023 0.106 0.432 90 R N -1.783 118.713 120.500 -0.006 0.000 2.075 90 R HA -0.444 3.894 4.340 -0.003 0.000 0.232 90 R C 2.177 178.483 176.300 0.010 0.000 1.126 90 R CA 3.678 59.777 56.100 -0.003 0.000 0.963 90 R CB -0.098 30.194 30.300 -0.013 0.000 0.858 90 R HN -0.092 8.168 8.270 -0.016 0.000 0.435 91 K N -0.550 119.855 120.400 0.008 0.000 2.097 91 K HA -0.285 4.042 4.320 0.011 0.000 0.205 91 K C 2.277 178.891 176.600 0.023 0.000 1.050 91 K CA 3.082 59.377 56.287 0.012 0.000 0.938 91 K CB -0.248 32.256 32.500 0.006 0.000 0.718 91 K HN -0.004 8.138 8.250 0.002 0.109 0.442 92 E N -1.327 118.891 120.200 0.030 0.000 2.110 92 E HA -0.337 4.030 4.350 0.029 0.000 0.193 92 E C 2.012 178.657 176.600 0.076 0.000 0.988 92 E CA 3.113 59.539 56.400 0.043 0.000 0.804 92 E CB -0.302 29.427 29.700 0.048 0.000 0.745 92 E HN 0.102 8.369 8.360 0.024 0.108 0.458 93 K N -1.154 119.302 120.400 0.094 0.000 2.148 93 K HA -0.326 4.149 4.320 0.258 0.000 0.204 93 K C 2.156 178.818 176.600 0.103 0.000 1.050 93 K CA 3.127 59.499 56.287 0.141 0.000 0.942 93 K CB -0.190 32.361 32.500 0.084 0.000 0.724 93 K HN -0.422 7.869 8.250 0.068 0.000 0.446 94 S N -1.011 114.724 115.700 0.058 0.000 2.387 94 S HA -0.143 4.353 4.470 0.043 0.000 0.226 94 S C 2.188 176.810 174.600 0.038 0.000 1.026 94 S CA 2.833 61.058 58.200 0.041 0.000 0.972 94 S CB 0.006 63.221 63.200 0.024 0.000 0.814 94 S HN -0.525 7.690 8.310 0.048 0.124 0.477 95 K N 2.551 122.971 120.400 0.033 0.000 2.097 95 K HA -0.220 4.109 4.320 0.015 0.000 0.206 95 K C 1.324 177.935 176.600 0.017 0.000 1.049 95 K CA 2.190 58.488 56.287 0.019 0.000 0.933 95 K CB -0.197 32.309 32.500 0.011 0.000 0.717 95 K HN -0.526 7.661 8.250 0.036 0.085 0.442 96 V N -3.088 116.844 119.914 0.031 0.000 2.490 96 V HA -0.330 3.777 4.120 -0.021 0.000 0.250 96 V C 0.208 176.326 176.094 0.040 0.000 1.061 96 V CA 1.863 64.175 62.300 0.019 0.000 1.064 96 V CB 0.051 31.899 31.823 0.040 0.000 0.670 96 V HN -0.733 7.477 8.190 0.052 0.012 0.461 97 A N -0.239 122.614 122.820 0.055 0.000 2.386 97 A HA -0.027 4.325 4.320 0.054 0.000 0.248 97 A C -0.928 176.672 177.584 0.028 0.000 1.082 97 A CA -0.586 51.478 52.037 0.046 0.000 0.789 97 A CB 0.668 19.695 19.000 0.045 0.000 1.025 97 A HN -0.742 7.317 8.150 0.062 0.129 0.490 98 S N -0.083 115.631 115.700 0.024 0.000 2.506 98 S HA -0.202 4.276 4.470 0.013 0.000 0.291 98 S C 0.130 174.738 174.600 0.013 0.000 1.230 98 S CA 0.911 59.120 58.200 0.016 0.000 1.107 98 S CB -0.147 63.062 63.200 0.015 0.000 0.942 98 S HN 0.014 8.341 8.310 0.028 0.000 0.502 99 G N 3.738 112.544 108.800 0.010 0.000 3.163 99 G HA2 -0.037 3.927 3.960 0.008 0.000 0.266 99 G HA3 -0.037 3.929 3.960 0.010 0.000 0.266 99 G C -2.850 172.054 174.900 0.006 0.000 3.692 99 G CA -0.239 44.866 45.100 0.009 0.000 0.490 99 G HN 0.006 8.302 8.290 0.009 0.000 0.318 100 P HA 0.174 4.595 4.420 0.002 0.000 0.269 100 P C -0.729 176.573 177.300 0.003 0.000 1.263 100 P CA -0.459 62.643 63.100 0.003 0.000 0.813 100 P CB 0.612 32.313 31.700 0.002 0.000 0.868 101 S N 3.487 119.189 115.700 0.003 0.000 2.671 101 S HA 0.071 4.542 4.470 0.003 0.000 0.272 101 S C -0.376 174.225 174.600 0.002 0.000 1.174 101 S CA -0.231 57.971 58.200 0.002 0.000 1.004 101 S CB 0.701 63.903 63.200 0.003 0.000 1.077 101 S HN -0.044 8.268 8.310 0.003 0.000 0.553 102 S N 0.692 116.393 115.700 0.001 0.000 3.471 102 S HA -0.123 4.348 4.470 0.001 0.000 0.577 102 S C -1.424 173.176 174.600 0.001 0.000 0.626 102 S CA 0.474 58.675 58.200 0.001 0.000 1.399 102 S CB -0.352 62.849 63.200 0.000 0.000 0.984 102 S HN 0.214 8.525 8.310 0.002 0.000 0.905 103 G N 0.000 108.800 108.800 0.001 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 103 G CA 0.000 45.100 45.100 0.001 0.000 0.502 103 G HN 0.000 8.291 8.290 0.001 0.000 0.925