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 1wx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPA PVQDPHLIKV TVKTPKDKED FSVTDTCTIQ QLKEEISQRF DATA SEQUENCE KAHPDQLVLI FAGKILKDPD SLAQCGVRDG LTVHLVIKRQ HRAMGNECPA DATA SEQUENCE 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.953 116.649 115.700 -0.008 0.000 2.564 2 S HA 0.153 4.617 4.470 -0.010 0.000 0.278 2 S C -0.374 174.218 174.600 -0.013 0.000 1.333 2 S CA -0.072 58.122 58.200 -0.011 0.000 1.048 2 S CB 0.441 63.634 63.200 -0.012 0.000 0.900 2 S HN -0.047 8.259 8.310 -0.007 0.000 0.505 3 S N 3.326 119.017 115.700 -0.015 0.000 2.648 3 S HA 0.192 4.652 4.470 -0.016 0.000 0.305 3 S C -1.257 173.330 174.600 -0.021 0.000 1.094 3 S CA -0.356 57.834 58.200 -0.016 0.000 0.983 3 S CB 1.392 64.584 63.200 -0.014 0.000 1.101 3 S HN 0.199 8.501 8.310 -0.014 0.000 0.514 4 G N 0.906 109.693 108.800 -0.022 0.000 2.753 4 G HA2 0.222 4.165 3.960 -0.029 0.000 0.282 4 G HA3 0.222 4.163 3.960 -0.031 0.000 0.282 4 G C -1.049 173.836 174.900 -0.025 0.000 1.512 4 G CA 0.066 45.149 45.100 -0.027 0.000 1.076 4 G HN 0.089 8.367 8.290 -0.020 0.000 0.545 5 S N 4.704 120.389 115.700 -0.025 0.000 2.560 5 S HA -0.126 4.333 4.470 -0.019 0.000 0.323 5 S C -0.358 174.228 174.600 -0.024 0.000 1.191 5 S CA 1.090 59.277 58.200 -0.022 0.000 1.231 5 S CB -0.075 63.113 63.200 -0.021 0.000 1.224 5 S HN 0.233 8.528 8.310 -0.026 0.000 0.545 6 S N 5.207 120.893 115.700 -0.022 0.000 2.519 6 S HA 0.177 4.631 4.470 -0.025 0.000 0.309 6 S C -0.401 174.188 174.600 -0.019 0.000 1.100 6 S CA 0.245 58.431 58.200 -0.023 0.000 1.059 6 S CB 1.444 64.629 63.200 -0.025 0.000 1.008 6 S HN -0.054 8.244 8.310 -0.020 0.000 0.478 7 G N 3.438 112.227 108.800 -0.018 0.000 4.904 7 G HA2 0.144 4.096 3.960 -0.014 0.000 0.265 7 G HA3 0.144 4.096 3.960 -0.014 0.000 0.265 7 G C -1.028 173.863 174.900 -0.014 0.000 1.227 7 G CA 0.478 45.570 45.100 -0.015 0.000 0.926 7 G HN 0.237 8.515 8.290 -0.020 0.000 0.581 8 S N 0.637 116.328 115.700 -0.015 0.000 2.570 8 S HA 0.165 4.628 4.470 -0.012 0.000 0.286 8 S C -1.949 172.642 174.600 -0.014 0.000 1.143 8 S CA -1.116 57.076 58.200 -0.014 0.000 0.921 8 S CB 0.932 64.123 63.200 -0.015 0.000 1.108 8 S HN -0.409 7.891 8.310 -0.016 0.000 0.456 9 P HA 0.138 4.551 4.420 -0.012 0.000 0.288 9 P C -1.145 176.148 177.300 -0.012 0.000 1.291 9 P CA -0.630 62.464 63.100 -0.011 0.000 0.766 9 P CB 0.435 32.130 31.700 -0.009 0.000 1.242 10 A N -0.218 122.596 122.820 -0.010 0.000 2.613 10 A HA -0.088 4.225 4.320 -0.012 0.000 0.230 10 A C -1.020 176.559 177.584 -0.009 0.000 1.051 10 A CA -0.625 51.406 52.037 -0.010 0.000 0.754 10 A CB -0.752 18.243 19.000 -0.008 0.000 0.979 10 A HN 0.100 8.244 8.150 -0.010 0.000 0.510 11 P HA 0.010 4.425 4.420 -0.008 0.000 0.272 11 P C -1.033 176.264 177.300 -0.004 0.000 1.230 11 P CA -0.747 62.348 63.100 -0.008 0.000 0.788 11 P CB 0.563 32.259 31.700 -0.008 0.000 0.949 12 V N -2.307 117.605 119.914 -0.003 0.000 3.697 12 V HA 0.028 4.147 4.120 -0.002 0.000 0.285 12 V C -0.065 176.030 176.094 0.001 0.000 1.041 12 V CA -0.363 61.937 62.300 -0.001 0.000 1.045 12 V CB 0.119 31.942 31.823 -0.000 0.000 1.227 12 V HN -0.056 8.132 8.190 -0.003 0.000 0.448 13 Q N -0.573 119.229 119.800 0.003 0.000 2.584 13 Q HA -0.147 4.195 4.340 0.003 0.000 0.218 13 Q C -1.472 174.534 176.000 0.011 0.000 1.079 13 Q CA 0.104 55.911 55.803 0.006 0.000 1.008 13 Q CB 0.533 29.274 28.738 0.006 0.000 1.267 13 Q HN 0.103 8.375 8.270 0.002 0.000 0.586 14 D N -1.634 118.776 120.400 0.017 0.000 2.694 14 D HA 0.130 4.787 4.640 0.029 0.000 0.260 14 D C -1.754 174.576 176.300 0.049 0.000 1.250 14 D CA -1.106 52.912 54.000 0.030 0.000 0.763 14 D CB 1.460 42.276 40.800 0.028 0.000 1.311 14 D HN 0.027 8.405 8.370 0.014 0.000 0.420 15 P HA -0.003 4.517 4.420 0.167 0.000 0.196 15 P C -0.676 176.779 177.300 0.258 0.000 1.105 15 P CA 0.742 63.951 63.100 0.181 0.000 0.866 15 P CB 0.478 32.267 31.700 0.148 0.000 0.706 16 H N -3.602 115.467 119.070 -0.003 0.000 2.475 16 H HA 0.225 4.779 4.556 -0.003 0.000 0.276 16 H C -1.457 173.869 175.328 -0.003 0.000 1.126 16 H CA -1.300 54.746 56.048 -0.004 0.000 1.023 16 H CB 0.992 30.749 29.762 -0.007 0.000 1.669 16 H HN -0.142 8.298 8.280 0.267 0.000 0.573 17 L N 3.556 124.839 121.223 0.101 0.000 2.678 17 L HA -0.093 4.364 4.340 0.062 -0.081 0.276 17 L C -0.768 176.127 176.870 0.041 0.000 1.142 17 L CA 0.829 55.705 54.840 0.060 0.000 0.961 17 L CB -1.563 40.521 42.059 0.042 0.000 1.291 17 L HN -0.243 7.973 8.230 0.097 0.073 0.476 18 I N 0.687 121.283 120.570 0.042 0.000 2.822 18 I HA 0.487 4.852 4.170 0.022 -0.182 0.312 18 I C -1.262 174.879 176.117 0.040 0.000 1.011 18 I CA -2.344 58.974 61.300 0.030 0.000 1.105 18 I CB 3.616 41.629 38.000 0.021 0.000 1.291 18 I HN 0.673 8.810 8.210 0.049 0.102 0.474 19 K N 2.303 122.727 120.400 0.040 0.000 2.156 19 K HA 0.704 5.257 4.320 0.074 -0.189 0.271 19 K C -1.269 175.375 176.600 0.072 0.000 0.995 19 K CA -1.268 55.055 56.287 0.060 0.000 0.890 19 K CB 1.905 34.433 32.500 0.047 0.000 1.073 19 K HN 0.162 8.430 8.250 0.031 0.000 0.454 20 V N 7.341 127.324 119.914 0.115 0.000 2.482 20 V HA 0.347 4.649 4.120 0.085 -0.131 0.295 20 V C -0.934 175.271 176.094 0.184 0.000 1.026 20 V CA -1.147 61.221 62.300 0.113 0.000 0.856 20 V CB 2.762 34.622 31.823 0.063 0.000 1.001 20 V HN 1.040 9.200 8.190 0.155 0.123 0.424 21 T N 10.577 125.219 114.554 0.145 0.000 2.743 21 T HA 0.179 4.818 4.350 0.238 -0.146 0.293 21 T C -1.244 173.545 174.700 0.147 0.000 0.945 21 T CA 0.607 62.806 62.100 0.165 0.000 1.030 21 T CB 0.753 69.678 68.868 0.094 0.000 0.912 21 T HN 0.599 8.907 8.240 0.113 0.000 0.483 22 V N 9.024 129.085 119.914 0.246 0.000 2.368 22 V HA 0.148 4.478 4.120 0.073 -0.166 0.266 22 V C -1.357 174.836 176.094 0.166 0.000 1.045 22 V CA -0.351 62.062 62.300 0.189 0.000 0.899 22 V CB -0.092 31.914 31.823 0.306 0.000 1.006 22 V HN 1.022 9.450 8.190 0.396 0.000 0.470 23 K N 8.543 128.937 120.400 -0.010 0.000 2.268 23 K HA 0.249 4.583 4.320 0.023 0.000 0.276 23 K C -0.903 175.668 176.600 -0.049 0.000 1.080 23 K CA -0.642 55.608 56.287 -0.062 0.000 0.910 23 K CB 0.906 33.209 32.500 -0.328 0.000 1.163 23 K HN 0.769 8.859 8.250 -0.062 0.123 0.465 24 T N 2.652 117.184 114.554 -0.037 0.000 2.940 24 T HA 0.688 5.189 4.350 -0.134 -0.232 0.288 24 T C -1.554 173.134 174.700 -0.020 0.000 1.033 24 T CA -3.785 58.241 62.100 -0.123 0.000 1.033 24 T CB 1.863 70.501 68.868 -0.384 0.000 1.079 24 T HN 0.484 8.756 8.240 0.053 0.000 0.496 25 P HA 0.017 4.453 4.420 0.027 0.000 0.239 25 P C -0.926 176.387 177.300 0.022 0.000 1.184 25 P CA 0.988 64.094 63.100 0.009 0.000 0.760 25 P CB 0.218 31.917 31.700 -0.003 0.000 0.884 26 K N -4.023 116.396 120.400 0.032 0.000 2.511 26 K HA 0.173 4.527 4.320 0.056 0.000 0.206 26 K C -0.536 176.133 176.600 0.115 0.000 1.333 26 K CA 0.018 56.346 56.287 0.068 0.000 0.957 26 K CB 2.885 35.430 32.500 0.074 0.000 1.172 26 K HN -0.288 7.850 8.250 0.010 0.118 0.547 27 D N -1.900 118.596 120.400 0.161 0.000 2.804 27 D HA 0.139 4.864 4.640 0.142 0.000 0.309 27 D C -3.031 173.444 176.300 0.292 0.000 1.311 27 D CA -0.101 54.029 54.000 0.217 0.000 0.765 27 D CB 4.110 45.064 40.800 0.256 0.000 1.293 27 D HN 0.067 8.409 8.370 0.123 0.101 0.434 28 K N -1.535 119.021 120.400 0.260 0.000 2.525 28 K HA 0.837 5.620 4.320 0.428 -0.207 0.254 28 K C -1.796 174.920 176.600 0.193 0.000 0.934 28 K CA -1.201 55.249 56.287 0.271 0.000 0.802 28 K CB 3.443 36.026 32.500 0.137 0.000 1.295 28 K HN 0.137 8.497 8.250 0.183 0.000 0.433 29 E N 2.645 122.999 120.200 0.256 0.000 2.383 29 E HA 0.309 4.653 4.350 -0.009 0.000 0.275 29 E C -2.253 174.446 176.600 0.165 0.000 0.918 29 E CA -1.725 54.716 56.400 0.068 0.000 0.764 29 E CB 4.132 33.721 29.700 -0.186 0.000 1.252 29 E HN 0.141 8.774 8.360 0.455 0.000 0.449 30 D N 2.139 122.526 120.400 -0.022 0.000 2.177 30 D HA 0.177 5.071 4.640 0.222 -0.120 0.247 30 D C -0.952 175.287 176.300 -0.100 0.000 1.063 30 D CA -0.383 53.650 54.000 0.056 0.000 0.867 30 D CB 0.926 41.729 40.800 0.006 0.000 1.168 30 D HN 0.109 8.409 8.370 -0.118 0.000 0.445 31 F N 0.309 120.261 119.950 0.004 0.000 2.575 31 F HA 0.291 4.809 4.527 -0.015 0.000 0.330 31 F C -1.096 174.703 175.800 -0.001 0.000 1.056 31 F CA -1.898 56.101 58.000 -0.002 0.000 0.964 31 F CB 4.148 43.154 39.000 0.011 0.000 1.258 31 F HN 0.375 8.803 8.300 0.423 0.126 0.484 32 S N 2.083 117.886 115.700 0.172 0.000 2.707 32 S HA 0.773 5.462 4.470 0.090 -0.165 0.312 32 S C -1.403 173.253 174.600 0.092 0.000 1.116 32 S CA -0.991 57.266 58.200 0.095 0.000 1.078 32 S CB 1.736 64.960 63.200 0.040 0.000 0.997 32 S HN 0.176 8.597 8.310 0.185 0.000 0.477 33 V N -0.756 119.203 119.914 0.075 0.000 3.178 33 V HA 0.536 4.685 4.120 0.049 0.000 0.302 33 V C -1.821 174.297 176.094 0.041 0.000 1.262 33 V CA -2.279 60.053 62.300 0.053 0.000 1.030 33 V CB 4.228 36.079 31.823 0.047 0.000 1.074 33 V HN 0.732 8.964 8.190 0.071 0.000 0.438 34 T N -0.379 114.195 114.554 0.034 0.000 2.930 34 T HA 0.082 4.588 4.350 0.070 -0.115 0.306 34 T C 1.856 176.574 174.700 0.030 0.000 1.045 34 T CA -0.506 61.620 62.100 0.044 0.000 1.134 34 T CB 0.448 69.332 68.868 0.026 0.000 0.961 34 T HN 0.238 8.495 8.240 0.028 0.000 0.545 35 D N 3.157 123.591 120.400 0.057 0.000 2.228 35 D HA -0.376 4.267 4.640 0.005 0.000 0.203 35 D C 1.274 177.573 176.300 -0.001 0.000 0.988 35 D CA 3.962 57.981 54.000 0.031 0.000 0.864 35 D CB -1.119 39.727 40.800 0.076 0.000 0.928 35 D HN 0.309 8.744 8.370 0.108 0.000 0.469 36 T N -0.976 113.570 114.554 -0.013 0.000 2.995 36 T HA -0.245 4.083 4.350 -0.037 0.000 0.269 36 T C 0.514 175.194 174.700 -0.033 0.000 1.091 36 T CA 1.422 63.499 62.100 -0.038 0.000 1.128 36 T CB -0.231 68.595 68.868 -0.070 0.000 0.891 36 T HN -0.104 8.101 8.240 -0.005 0.032 0.492 37 C N 2.700 121.986 119.300 -0.024 0.000 2.550 37 C HA -0.219 4.227 4.460 -0.023 0.000 0.406 37 C C -0.946 174.024 174.990 -0.033 0.000 1.366 37 C CA 0.669 59.673 59.018 -0.024 0.000 1.712 37 C CB 0.582 28.312 27.740 -0.016 0.000 2.613 37 C HN -0.090 7.952 8.230 -0.015 0.179 0.608 38 T N 3.938 118.472 114.554 -0.032 0.000 2.927 38 T HA 0.136 4.463 4.350 -0.038 0.000 0.281 38 T C 0.867 175.542 174.700 -0.042 0.000 0.998 38 T CA -1.838 60.240 62.100 -0.035 0.000 1.019 38 T CB 1.932 70.783 68.868 -0.029 0.000 1.061 38 T HN 0.002 8.225 8.240 -0.028 0.000 0.518 39 I N 1.497 122.041 120.570 -0.043 0.000 2.179 39 I HA -0.459 3.676 4.170 -0.058 0.000 0.242 39 I C 1.376 177.466 176.117 -0.046 0.000 1.088 39 I CA 3.098 64.370 61.300 -0.047 0.000 1.357 39 I CB -1.220 36.758 38.000 -0.038 0.000 1.051 39 I HN 0.021 8.208 8.210 -0.038 0.000 0.409 40 Q N -1.209 118.569 119.800 -0.036 0.000 2.170 40 Q HA -0.392 3.927 4.340 -0.036 0.000 0.203 40 Q C 2.212 178.188 176.000 -0.040 0.000 0.976 40 Q CA 3.180 58.963 55.803 -0.034 0.000 0.858 40 Q CB -1.175 27.548 28.738 -0.025 0.000 0.907 40 Q HN 0.269 8.520 8.270 -0.031 0.000 0.433 41 Q N -0.647 119.131 119.800 -0.037 0.000 2.119 41 Q HA -0.288 4.034 4.340 -0.031 0.000 0.201 41 Q C 2.058 178.033 176.000 -0.041 0.000 0.972 41 Q CA 2.571 58.354 55.803 -0.034 0.000 0.847 41 Q CB -0.337 28.385 28.738 -0.026 0.000 0.903 41 Q HN -0.109 8.024 8.270 -0.035 0.116 0.433 42 L N -0.461 120.727 121.223 -0.059 0.000 2.056 42 L HA -0.259 4.035 4.340 -0.077 0.000 0.207 42 L C 1.448 178.252 176.870 -0.108 0.000 1.078 42 L CA 2.561 57.344 54.840 -0.094 0.000 0.749 42 L CB -0.381 41.602 42.059 -0.127 0.000 0.901 42 L HN -0.507 7.598 8.230 -0.057 0.090 0.433 43 K N -1.246 119.103 120.400 -0.086 0.000 2.034 43 K HA -0.486 3.784 4.320 -0.083 0.000 0.214 43 K C 2.732 179.293 176.600 -0.065 0.000 1.051 43 K CA 3.368 59.609 56.287 -0.076 0.000 0.931 43 K CB -0.803 31.658 32.500 -0.064 0.000 0.715 43 K HN -0.350 7.855 8.250 -0.075 0.000 0.446 44 E N -4.058 116.103 120.200 -0.064 0.000 2.331 44 E HA -0.259 4.037 4.350 -0.091 0.000 0.199 44 E C 1.877 178.467 176.600 -0.017 0.000 1.008 44 E CA 2.407 58.772 56.400 -0.059 0.000 0.843 44 E CB -0.530 29.138 29.700 -0.053 0.000 0.761 44 E HN -0.521 7.802 8.360 -0.062 0.000 0.507 45 E N -2.243 117.955 120.200 -0.002 0.000 2.075 45 E HA -0.062 4.342 4.350 0.090 0.000 0.190 45 E C 2.339 179.026 176.600 0.145 0.000 0.969 45 E CA 1.829 58.274 56.400 0.076 0.000 0.815 45 E CB 0.458 30.210 29.700 0.088 0.000 0.776 45 E HN -0.002 8.123 8.360 -0.035 0.214 0.457 46 I N -3.121 117.455 120.570 0.010 0.000 2.928 46 I HA -0.220 4.123 4.170 0.288 0.000 0.266 46 I C 2.062 178.322 176.117 0.237 0.000 1.234 46 I CA 2.676 64.056 61.300 0.132 0.000 1.483 46 I CB -0.829 37.181 38.000 0.018 0.000 1.097 46 I HN 0.208 8.364 8.210 -0.090 0.000 0.455 47 S N 1.494 117.254 115.700 0.100 0.000 2.383 47 S HA -0.180 4.523 4.470 0.092 -0.178 0.227 47 S C 1.982 176.630 174.600 0.080 0.000 1.026 47 S CA 3.530 61.769 58.200 0.065 0.000 0.981 47 S CB -0.290 62.882 63.200 -0.046 0.000 0.818 47 S HN 0.420 8.705 8.310 0.044 0.052 0.472 48 Q N -0.608 119.235 119.800 0.072 0.000 2.250 48 Q HA -0.056 4.307 4.340 0.037 0.000 0.200 48 Q C 1.757 177.781 176.000 0.041 0.000 0.941 48 Q CA 2.204 58.036 55.803 0.048 0.000 0.872 48 Q CB -0.228 28.528 28.738 0.030 0.000 0.965 48 Q HN -0.675 7.628 8.270 0.077 0.013 0.480 49 R N -1.911 118.627 120.500 0.063 0.000 2.115 49 R HA -0.101 4.172 4.340 -0.112 0.000 0.226 49 R C 1.216 177.385 176.300 -0.217 0.000 1.100 49 R CA 1.734 57.787 56.100 -0.078 0.000 0.980 49 R CB 0.601 30.907 30.300 0.010 0.000 0.875 49 R HN -0.621 7.656 8.270 0.140 0.076 0.445 50 F N -4.882 115.135 119.950 0.111 0.000 2.720 50 F HA 0.082 4.656 4.527 0.078 0.000 0.301 50 F C -1.347 174.483 175.800 0.051 0.000 1.103 50 F CA -0.132 57.915 58.000 0.078 0.000 1.291 50 F CB 1.081 40.124 39.000 0.072 0.000 1.086 50 F HN -0.276 8.040 8.300 0.227 0.120 0.592 51 K N -4.352 116.159 120.400 0.185 0.000 3.181 51 K HA -0.337 4.112 4.320 0.083 -0.079 0.269 51 K C -1.600 175.071 176.600 0.118 0.000 1.097 51 K CA 0.437 56.794 56.287 0.118 0.000 0.783 51 K CB -3.273 29.285 32.500 0.098 0.000 1.267 51 K HN -0.591 7.576 8.250 0.161 0.180 0.484 52 A N -2.589 120.300 122.820 0.115 0.000 2.408 52 A HA 0.276 4.645 4.320 0.082 0.000 0.295 52 A C -1.737 175.880 177.584 0.055 0.000 1.040 52 A CA -1.061 51.028 52.037 0.087 0.000 0.707 52 A CB 2.414 21.466 19.000 0.086 0.000 1.235 52 A HN -0.292 7.822 8.150 0.128 0.113 0.418 53 H N 4.164 123.189 119.070 -0.074 0.000 3.115 53 H HA -0.105 4.393 4.556 -0.096 0.000 0.324 53 H C 0.224 175.526 175.328 -0.044 0.000 1.007 53 H CA 1.021 57.010 56.048 -0.098 0.000 1.385 53 H CB 0.779 30.432 29.762 -0.182 0.000 1.351 53 H HN 0.437 8.769 8.280 0.086 0.000 0.592 54 P HA -0.091 4.294 4.420 -0.059 0.000 0.239 54 P C -0.616 176.694 177.300 0.017 0.000 1.184 54 P CA 1.509 64.549 63.100 -0.101 0.000 0.760 54 P CB 0.159 31.757 31.700 -0.171 0.000 0.884 55 D N -3.317 117.199 120.400 0.193 0.000 2.339 55 D HA -0.035 4.673 4.640 0.113 0.000 0.217 55 D C 0.561 176.925 176.300 0.107 0.000 1.050 55 D CA 0.857 54.972 54.000 0.192 0.000 0.856 55 D CB 0.139 41.115 40.800 0.295 0.000 0.922 55 D HN -0.624 7.867 8.370 0.365 0.098 0.518 56 Q N -3.298 116.556 119.800 0.090 0.000 2.471 56 Q HA 0.096 4.461 4.340 0.042 0.000 0.259 56 Q C 0.989 176.999 176.000 0.016 0.000 0.850 56 Q CA 0.291 56.124 55.803 0.050 0.000 0.981 56 Q CB 1.379 30.153 28.738 0.061 0.000 1.180 56 Q HN -0.527 7.735 8.270 0.102 0.070 0.571 57 L N 2.557 123.783 121.223 0.004 0.000 2.640 57 L HA -0.322 3.985 4.340 -0.055 0.000 0.280 57 L C -1.546 175.304 176.870 -0.033 0.000 1.229 57 L CA 1.212 56.031 54.840 -0.035 0.000 0.919 57 L CB -0.473 41.558 42.059 -0.046 0.000 1.168 57 L HN -0.728 7.515 8.230 0.021 0.000 0.496 58 V N 2.818 122.707 119.914 -0.043 0.000 2.444 58 V HA 0.249 4.358 4.120 -0.018 0.000 0.294 58 V C -1.197 174.881 176.094 -0.025 0.000 1.022 58 V CA -1.618 60.666 62.300 -0.026 0.000 0.850 58 V CB 2.201 34.015 31.823 -0.015 0.000 0.992 58 V HN -0.179 7.879 8.190 -0.062 0.096 0.426 59 L N 7.173 128.389 121.223 -0.011 0.000 2.307 59 L HA 0.226 4.569 4.340 0.005 0.000 0.282 59 L C -1.240 175.661 176.870 0.051 0.000 1.051 59 L CA -0.466 54.381 54.840 0.011 0.000 0.804 59 L CB 1.162 43.221 42.059 0.000 0.000 1.197 59 L HN 0.495 8.719 8.230 -0.011 0.000 0.431 60 I N 0.813 121.439 120.570 0.094 0.000 2.478 60 I HA 0.142 4.371 4.170 0.099 0.000 0.287 60 I C -2.237 174.002 176.117 0.203 0.000 1.042 60 I CA -0.625 60.742 61.300 0.113 0.000 1.067 60 I CB 2.525 40.561 38.000 0.061 0.000 1.233 60 I HN -0.209 8.063 8.210 0.103 0.000 0.431 61 F N 6.903 126.873 119.950 0.033 0.000 2.591 61 F HA 0.381 4.955 4.527 0.077 0.000 0.309 61 F C -1.206 174.610 175.800 0.026 0.000 1.098 61 F CA -0.921 57.105 58.000 0.045 0.000 0.937 61 F CB 4.531 43.551 39.000 0.034 0.000 1.250 61 F HN 0.168 8.604 8.300 0.227 0.000 0.447 62 A N 5.814 128.375 122.820 -0.431 0.000 2.826 62 A HA -0.366 3.763 4.320 -0.318 0.000 0.274 62 A C 0.295 177.845 177.584 -0.056 0.000 1.443 62 A CA 0.565 52.492 52.037 -0.183 0.000 0.833 62 A CB -2.086 16.999 19.000 0.141 0.000 1.023 62 A HN 0.812 8.334 8.150 -1.046 0.000 0.600 63 G N -4.363 104.391 108.800 -0.076 0.000 2.198 63 G HA2 -0.294 3.629 3.960 -0.061 0.000 0.260 63 G HA3 -0.294 3.636 3.960 -0.050 0.000 0.260 63 G C -1.196 173.704 174.900 -0.000 0.000 1.025 63 G CA -0.070 45.003 45.100 -0.045 0.000 0.769 63 G HN 0.450 8.637 8.290 -0.123 0.030 0.507 64 K N -2.074 118.349 120.400 0.039 0.000 2.535 64 K HA 0.375 4.713 4.320 0.030 0.000 0.251 64 K C -1.052 175.590 176.600 0.070 0.000 0.942 64 K CA -1.918 54.400 56.287 0.052 0.000 0.798 64 K CB 2.690 35.227 32.500 0.062 0.000 1.267 64 K HN -0.360 7.772 8.250 0.060 0.153 0.434 65 I N 4.442 125.039 120.570 0.045 0.000 2.581 65 I HA -0.096 4.282 4.170 0.050 -0.178 0.285 65 I C 0.307 176.449 176.117 0.041 0.000 1.129 65 I CA -1.358 59.967 61.300 0.041 0.000 1.397 65 I CB -1.547 36.466 38.000 0.022 0.000 1.399 65 I HN 0.457 8.686 8.210 0.031 0.000 0.537 66 L N 6.872 128.123 121.223 0.047 0.000 2.529 66 L HA -0.255 4.101 4.340 0.028 0.000 0.287 66 L C 0.072 176.946 176.870 0.006 0.000 1.241 66 L CA 1.098 55.952 54.840 0.024 0.000 0.857 66 L CB -0.233 41.830 42.059 0.006 0.000 1.113 66 L HN -0.394 7.873 8.230 0.062 0.000 0.504 67 K N 0.660 121.059 120.400 -0.002 0.000 2.118 67 K HA 0.179 4.498 4.320 -0.002 0.000 0.254 67 K C 0.871 177.463 176.600 -0.013 0.000 0.961 67 K CA -1.896 54.388 56.287 -0.005 0.000 0.876 67 K CB 1.227 33.726 32.500 -0.003 0.000 1.077 67 K HN -0.102 8.145 8.250 -0.005 0.000 0.440 68 D N 2.918 123.311 120.400 -0.012 0.000 2.087 68 D HA -0.173 4.455 4.640 -0.020 0.000 0.192 68 D C -0.533 175.756 176.300 -0.018 0.000 0.993 68 D CA 4.211 58.201 54.000 -0.016 0.000 0.828 68 D CB -1.701 39.092 40.800 -0.012 0.000 0.968 68 D HN 0.505 8.870 8.370 -0.008 0.000 0.448 69 P HA -0.091 4.319 4.420 -0.016 0.000 0.239 69 P C -1.536 175.754 177.300 -0.018 0.000 1.184 69 P CA 0.146 63.237 63.100 -0.015 0.000 0.760 69 P CB -0.604 31.090 31.700 -0.010 0.000 0.884 70 D N 1.254 121.641 120.400 -0.021 0.000 2.454 70 D HA 0.229 4.855 4.640 -0.023 0.000 0.225 70 D C -0.598 175.678 176.300 -0.039 0.000 1.081 70 D CA -1.173 52.811 54.000 -0.026 0.000 0.864 70 D CB 0.346 41.133 40.800 -0.022 0.000 1.040 70 D HN -0.530 7.586 8.370 -0.020 0.241 0.517 71 S N 2.917 118.594 115.700 -0.039 0.000 2.580 71 S HA 0.008 4.605 4.470 -0.045 -0.154 0.266 71 S C 1.431 175.990 174.600 -0.068 0.000 1.354 71 S CA 0.337 58.509 58.200 -0.047 0.000 1.008 71 S CB 1.770 64.947 63.200 -0.038 0.000 0.898 71 S HN -0.264 8.026 8.310 -0.033 0.000 0.555 72 L N -0.714 120.463 121.223 -0.076 0.000 2.089 72 L HA -0.383 3.865 4.340 -0.154 0.000 0.213 72 L C 2.074 178.863 176.870 -0.135 0.000 1.079 72 L CA 3.210 57.979 54.840 -0.119 0.000 0.758 72 L CB -1.438 40.565 42.059 -0.093 0.000 0.891 72 L HN 0.229 8.423 8.230 -0.060 0.000 0.433 73 A N -3.628 119.146 122.820 -0.077 0.000 2.014 73 A HA -0.178 4.245 4.320 -0.072 -0.146 0.218 73 A C 2.049 179.598 177.584 -0.059 0.000 1.163 73 A CA 2.035 54.037 52.037 -0.058 0.000 0.652 73 A CB -0.322 18.671 19.000 -0.012 0.000 0.808 73 A HN -0.350 7.750 8.150 -0.054 0.017 0.449 74 Q N -1.878 117.889 119.800 -0.056 0.000 2.172 74 Q HA -0.213 4.112 4.340 -0.026 0.000 0.200 74 Q C 1.765 177.735 176.000 -0.051 0.000 0.964 74 Q CA 2.406 58.184 55.803 -0.041 0.000 0.855 74 Q CB 0.228 28.947 28.738 -0.032 0.000 0.918 74 Q HN -0.521 7.566 8.270 -0.058 0.149 0.444 75 C N -4.635 114.606 119.300 -0.098 0.000 2.495 75 C HA -0.101 4.335 4.460 -0.039 0.000 0.275 75 C C 0.751 175.635 174.990 -0.178 0.000 1.392 75 C CA 1.689 60.637 59.018 -0.117 0.000 1.766 75 C CB 1.340 28.978 27.740 -0.169 0.000 1.933 75 C HN -0.174 7.967 8.230 -0.117 0.019 0.519 76 G N -1.804 106.854 108.800 -0.237 0.000 2.183 76 G HA2 -0.323 3.593 3.960 -0.074 0.000 0.168 76 G HA3 -0.323 3.604 3.960 -0.054 0.000 0.168 76 G C -0.622 174.024 174.900 -0.423 0.000 1.008 76 G CA -0.445 44.534 45.100 -0.201 0.000 0.677 76 G HN -0.658 7.378 8.290 -0.203 0.132 0.498 77 V N 0.636 120.207 119.914 -0.571 0.000 2.811 77 V HA -0.092 3.665 4.120 -0.604 0.000 0.302 77 V C -1.335 174.656 176.094 -0.171 0.000 1.063 77 V CA 0.438 62.455 62.300 -0.472 0.000 1.088 77 V CB 0.692 32.278 31.823 -0.394 0.000 0.982 77 V HN 0.224 8.119 8.190 -0.492 0.000 0.485 78 R N 1.368 121.824 120.500 -0.074 0.000 2.846 78 R HA 0.211 4.535 4.340 -0.026 0.000 0.263 78 R C -1.638 174.666 176.300 0.007 0.000 1.080 78 R CA -1.843 54.246 56.100 -0.018 0.000 0.961 78 R CB 2.883 33.188 30.300 0.009 0.000 1.231 78 R HN -0.108 8.129 8.270 -0.055 0.000 0.465 79 D N 1.073 121.479 120.400 0.010 0.000 2.367 79 D HA -0.249 4.617 4.640 0.022 -0.212 0.255 79 D C 0.961 177.278 176.300 0.028 0.000 1.300 79 D CA 1.452 55.462 54.000 0.017 0.000 0.959 79 D CB -0.935 39.868 40.800 0.006 0.000 1.064 79 D HN 0.039 8.411 8.370 0.003 0.000 0.509 80 G N 6.075 114.899 108.800 0.040 0.000 2.183 80 G HA2 -0.356 3.631 3.960 0.044 0.000 0.168 80 G HA3 -0.356 3.628 3.960 0.039 0.000 0.168 80 G C -1.200 173.741 174.900 0.068 0.000 1.008 80 G CA -0.391 44.737 45.100 0.047 0.000 0.677 80 G HN 0.103 8.419 8.290 0.044 0.000 0.498 81 L N -0.264 121.012 121.223 0.087 0.000 2.454 81 L HA 0.298 4.727 4.340 0.149 0.000 0.256 81 L C -0.826 176.134 176.870 0.150 0.000 1.136 81 L CA -0.215 54.714 54.840 0.149 0.000 0.804 81 L CB 1.001 43.179 42.059 0.199 0.000 1.181 81 L HN -0.447 7.824 8.230 0.069 0.000 0.469 82 T N 0.911 115.585 114.554 0.199 0.000 2.924 82 T HA 0.555 5.100 4.350 0.097 -0.137 0.291 82 T C -0.998 173.824 174.700 0.204 0.000 1.045 82 T CA -0.869 61.302 62.100 0.120 0.000 1.015 82 T CB 2.078 70.944 68.868 -0.003 0.000 1.103 82 T HN -0.124 8.275 8.240 0.265 0.000 0.496 83 V N 1.753 121.725 119.914 0.096 0.000 2.532 83 V HA 0.170 4.472 4.120 0.304 0.000 0.294 83 V C -1.457 174.647 176.094 0.017 0.000 1.036 83 V CA -0.902 61.497 62.300 0.164 0.000 0.876 83 V CB 2.203 34.135 31.823 0.181 0.000 1.012 83 V HN 1.074 9.278 8.190 0.022 0.000 0.432 84 H N 7.995 127.094 119.070 0.049 0.000 3.160 84 H HA 0.057 4.793 4.556 0.007 -0.176 0.257 84 H C -0.792 174.524 175.328 -0.020 0.000 1.140 84 H CA 0.453 56.504 56.048 0.005 0.000 1.492 84 H CB -1.217 28.537 29.762 -0.013 0.000 1.529 84 H HN 0.184 8.660 8.280 0.326 0.000 0.490 85 L N 6.289 127.514 121.223 0.003 0.000 2.379 85 L HA 0.536 5.035 4.340 -0.032 -0.178 0.269 85 L C -1.694 175.121 176.870 -0.091 0.000 1.084 85 L CA -0.910 53.886 54.840 -0.073 0.000 0.802 85 L CB 2.539 44.484 42.059 -0.190 0.000 1.175 85 L HN 0.645 8.732 8.230 -0.039 0.119 0.448 86 V N 5.419 125.282 119.914 -0.085 0.000 2.462 86 V HA 0.184 4.252 4.120 -0.087 0.000 0.288 86 V C -1.401 174.647 176.094 -0.076 0.000 1.020 86 V CA -0.729 61.528 62.300 -0.073 0.000 0.857 86 V CB 2.134 33.938 31.823 -0.032 0.000 1.013 86 V HN 0.885 8.917 8.190 -0.075 0.113 0.431 87 I N 6.466 126.978 120.570 -0.096 0.000 2.452 87 I HA -0.109 4.027 4.170 -0.057 0.000 0.287 87 I C 0.475 176.578 176.117 -0.023 0.000 1.079 87 I CA -0.046 61.216 61.300 -0.063 0.000 1.387 87 I CB -0.658 37.301 38.000 -0.069 0.000 1.404 87 I HN 0.326 8.463 8.210 -0.123 0.000 0.522 88 K N 7.090 127.487 120.400 -0.005 0.000 2.211 88 K HA -0.213 4.108 4.320 0.001 0.000 0.203 88 K C -0.090 176.522 176.600 0.020 0.000 1.050 88 K CA 0.339 56.630 56.287 0.007 0.000 0.945 88 K CB 0.241 32.749 32.500 0.013 0.000 0.732 88 K HN -0.010 8.238 8.250 -0.004 0.000 0.451 89 R N -5.059 115.462 120.500 0.034 0.000 3.336 89 R HA -0.301 4.085 4.340 0.075 0.000 0.260 89 R C -1.078 175.257 176.300 0.059 0.000 1.032 89 R CA 0.270 56.402 56.100 0.054 0.000 0.693 89 R CB -1.632 28.692 30.300 0.040 0.000 1.134 89 R HN 0.153 8.415 8.270 0.032 0.027 0.433 90 Q N -1.657 118.182 119.800 0.065 0.000 2.526 90 Q HA 0.066 4.425 4.340 0.033 0.000 0.353 90 Q C -1.275 174.776 176.000 0.085 0.000 0.977 90 Q CA -0.577 55.257 55.803 0.052 0.000 1.027 90 Q CB -0.945 27.813 28.738 0.033 0.000 1.272 90 Q HN -0.038 8.350 8.270 0.068 -0.077 0.420 91 H N -1.067 117.993 119.070 -0.016 0.000 3.018 91 H HA 0.200 4.724 4.556 -0.054 0.000 0.334 91 H C -0.778 174.540 175.328 -0.016 0.000 0.983 91 H CA 0.107 56.135 56.048 -0.034 0.000 1.363 91 H CB 1.323 31.059 29.762 -0.043 0.000 1.668 91 H HN -0.768 7.510 8.280 0.131 0.080 0.513 92 R N 7.820 128.040 120.500 -0.468 0.000 3.050 92 R HA 0.246 4.461 4.340 -0.209 0.000 0.275 92 R C -1.362 174.666 176.300 -0.454 0.000 1.373 92 R CA -0.601 55.298 56.100 -0.335 0.000 1.612 92 R CB -0.779 29.420 30.300 -0.169 0.000 1.218 92 R HN 0.591 8.600 8.270 -0.434 0.000 0.621 93 A N 1.733 124.205 122.820 -0.579 0.000 2.511 93 A HA 0.225 4.460 4.320 -0.141 0.000 0.293 93 A C -1.735 175.916 177.584 0.111 0.000 1.098 93 A CA -0.103 51.780 52.037 -0.258 0.000 0.643 93 A CB 1.569 20.392 19.000 -0.294 0.000 1.302 93 A HN 0.115 7.921 8.150 -0.572 0.000 0.446 94 M N 1.975 121.655 119.600 0.134 0.000 2.959 94 M HA 0.098 4.692 4.480 0.190 0.000 0.337 94 M C 0.277 176.665 176.300 0.146 0.000 1.220 94 M CA -0.839 54.551 55.300 0.151 0.000 0.893 94 M CB -0.286 32.361 32.600 0.078 0.000 1.322 94 M HN 0.285 8.618 8.290 0.071 0.000 0.519 95 G N 1.910 110.838 108.800 0.214 0.000 2.509 95 G HA2 -0.343 3.704 3.960 0.145 0.000 0.259 95 G HA3 -0.343 3.677 3.960 0.101 0.000 0.259 95 G C -1.079 173.882 174.900 0.102 0.000 1.169 95 G CA 0.187 45.370 45.100 0.138 0.000 0.953 95 G HN -0.086 8.371 8.290 0.384 0.063 0.563 96 N N 3.286 122.028 118.700 0.071 0.000 2.454 96 N HA 0.045 4.815 4.740 0.050 0.000 0.291 96 N C -1.311 174.223 175.510 0.039 0.000 1.079 96 N CA -0.770 52.312 53.050 0.052 0.000 0.893 96 N CB 1.519 40.035 38.487 0.048 0.000 1.512 96 N HN 0.108 8.527 8.380 0.065 0.000 0.497 97 E N 2.978 123.197 120.200 0.032 0.000 2.406 97 E HA -0.098 4.268 4.350 0.026 0.000 0.258 97 E C -0.955 175.657 176.600 0.021 0.000 1.043 97 E CA 1.088 57.503 56.400 0.025 0.000 0.929 97 E CB -0.207 29.505 29.700 0.021 0.000 0.969 97 E HN 0.174 8.553 8.360 0.032 0.000 0.462 98 C N 1.445 120.757 119.300 0.020 0.000 3.302 98 C HA 0.268 4.736 4.460 0.015 0.000 0.347 98 C C -2.415 172.583 174.990 0.015 0.000 1.218 98 C CA -3.530 55.498 59.018 0.017 0.000 1.234 98 C CB 2.448 30.199 27.740 0.018 0.000 1.551 98 C HN 0.000 8.243 8.230 0.021 0.000 0.501 99 P HA -0.017 4.409 4.420 0.010 0.000 0.271 99 P C -0.895 176.410 177.300 0.009 0.000 1.233 99 P CA 0.083 63.189 63.100 0.010 0.000 0.764 99 P CB -0.288 31.417 31.700 0.008 0.000 0.825 100 A N 6.295 129.120 122.820 0.009 0.000 2.910 100 A HA 0.215 4.540 4.320 0.008 0.000 0.316 100 A C -0.688 176.899 177.584 0.006 0.000 1.493 100 A CA -0.605 51.437 52.037 0.008 0.000 1.150 100 A CB -0.534 18.471 19.000 0.008 0.000 1.159 100 A HN 0.253 8.408 8.150 0.009 0.000 0.526 101 S N 2.112 117.815 115.700 0.005 0.000 2.578 101 S HA 0.188 4.660 4.470 0.003 0.000 0.283 101 S C -0.141 174.461 174.600 0.003 0.000 1.195 101 S CA 0.057 58.259 58.200 0.004 0.000 1.050 101 S CB 1.134 64.336 63.200 0.004 0.000 1.012 101 S HN 0.024 8.338 8.310 0.006 0.000 0.511 102 G N 2.678 111.479 108.800 0.002 0.000 2.597 102 G HA2 0.333 4.294 3.960 0.001 0.000 0.317 102 G HA3 0.333 4.293 3.960 0.000 0.000 0.317 102 G C -2.527 172.373 174.900 0.000 0.000 1.230 102 G CA -0.956 44.144 45.100 0.001 0.000 0.996 102 G HN 0.141 8.432 8.290 0.001 0.000 0.490 103 P HA 0.139 4.559 4.420 0.000 0.000 0.273 103 P C -1.103 176.196 177.300 -0.001 0.000 1.250 103 P CA -0.558 62.542 63.100 -0.000 0.000 0.793 103 P CB 1.029 32.729 31.700 -0.001 0.000 1.011 104 S N -0.541 115.159 115.700 -0.001 0.000 2.730 104 S HA 0.105 4.574 4.470 -0.001 0.000 0.284 104 S C 0.165 174.764 174.600 -0.001 0.000 1.153 104 S CA -0.428 57.772 58.200 -0.001 0.000 0.995 104 S CB 0.742 63.941 63.200 -0.001 0.000 1.058 104 S HN -0.293 8.017 8.310 -0.000 0.000 0.552 105 S N -0.454 115.245 115.700 -0.001 0.000 2.593 105 S HA -0.157 4.312 4.470 -0.002 0.000 0.303 105 S C 0.054 174.654 174.600 -0.002 0.000 1.267 105 S CA 1.073 59.272 58.200 -0.002 0.000 1.047 105 S CB 0.054 63.253 63.200 -0.002 0.000 0.777 105 S HN 0.326 8.636 8.310 -0.001 0.000 0.498 106 G N 0.000 108.799 108.800 -0.002 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 106 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 106 G HN 0.000 8.289 8.290 -0.002 0.000 0.925