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 2kwq_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPMGXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXM QSIREQSCRV VTCKTCKYTH FKPKETCVSE NHDFHWHNGV DATA SEQUENCE KRFFKCPCGN RTISLDRLPK KHCSTCGLFK WERVGMLKEK TGPKLGG 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 -4 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -4 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 -3 P HA 0.462 4.881 4.420 -0.002 0.000 0.274 -3 P C -0.148 177.151 177.300 -0.002 0.000 1.237 -3 P CA -0.592 62.507 63.100 -0.003 0.000 0.793 -3 P CB 1.164 32.862 31.700 -0.003 0.000 0.977 -2 M N 0.090 119.689 119.600 -0.002 0.000 2.163 -2 M HA 0.069 4.549 4.480 -0.001 0.000 0.305 -2 M C 0.174 176.474 176.300 -0.001 0.000 1.166 -2 M CA 0.012 55.311 55.300 -0.001 0.000 1.132 -2 M CB 0.593 33.193 32.600 -0.000 0.000 1.413 -2 M HN -0.017 8.272 8.290 -0.001 0.000 0.478 756 Q N 0.221 120.022 119.800 0.002 0.000 2.402 756 Q HA 0.131 4.473 4.340 0.003 0.000 0.206 756 Q C -0.148 175.854 176.000 0.004 0.000 0.919 756 Q CA 0.632 56.437 55.803 0.003 0.000 0.923 756 Q CB 0.476 29.216 28.738 0.003 0.000 1.048 756 Q HN 0.421 8.691 8.270 0.002 0.000 0.515 757 S N -0.329 115.374 115.700 0.005 0.000 2.672 757 S HA 0.165 4.640 4.470 0.008 0.000 0.276 757 S C -0.727 173.878 174.600 0.008 0.000 1.207 757 S CA -0.465 57.740 58.200 0.007 0.000 1.002 757 S CB 1.158 64.363 63.200 0.008 0.000 0.998 757 S HN -0.626 7.687 8.310 0.004 0.000 0.542 758 I N 1.361 121.937 120.570 0.011 0.000 2.488 758 I HA 0.146 4.321 4.170 0.010 0.000 0.299 758 I C 1.301 177.432 176.117 0.022 0.000 0.984 758 I CA -1.030 60.277 61.300 0.011 0.000 1.250 758 I CB 1.315 39.319 38.000 0.007 0.000 1.389 758 I HN 0.069 8.286 8.210 0.011 0.000 0.488 759 R N 4.759 125.276 120.500 0.029 0.000 2.395 759 R HA -0.270 4.098 4.340 0.047 0.000 0.202 759 R C -1.104 175.274 176.300 0.129 0.000 1.088 759 R CA 0.871 57.006 56.100 0.058 0.000 1.090 759 R CB -1.285 29.044 30.300 0.048 0.000 0.876 759 R HN 0.406 8.687 8.270 0.019 0.000 0.477 760 E N -1.738 118.511 120.200 0.083 0.000 2.790 760 E HA 0.079 4.493 4.350 0.108 0.000 0.256 760 E C -0.242 176.424 176.600 0.110 0.000 1.246 760 E CA -1.378 55.065 56.400 0.072 0.000 1.041 760 E CB 1.396 31.074 29.700 -0.036 0.000 1.272 760 E HN -0.550 7.717 8.360 0.045 0.120 0.603 761 Q N -3.372 116.470 119.800 0.070 0.000 2.386 761 Q HA 0.315 4.684 4.340 0.050 0.000 0.274 761 Q C -1.829 174.190 176.000 0.031 0.000 1.011 761 Q CA -0.903 54.939 55.803 0.065 0.000 0.867 761 Q CB 2.290 31.090 28.738 0.105 0.000 1.409 761 Q HN 0.276 8.542 8.270 -0.007 0.000 0.395 762 S N 2.836 118.554 115.700 0.030 0.000 2.565 762 S HA 0.604 5.267 4.470 0.023 -0.178 0.276 762 S C -0.712 173.912 174.600 0.039 0.000 1.326 762 S CA 0.394 58.611 58.200 0.030 0.000 1.045 762 S CB 0.712 63.930 63.200 0.030 0.000 0.918 762 S HN 0.295 8.624 8.310 0.032 0.000 0.505 763 C N 0.758 120.086 119.300 0.047 0.000 3.285 763 C HA 0.129 4.624 4.460 0.059 0.000 0.325 763 C C -1.722 173.314 174.990 0.077 0.000 1.304 763 C CA -1.084 57.973 59.018 0.065 0.000 1.319 763 C CB 3.445 31.229 27.740 0.073 0.000 1.640 763 C HN 0.623 8.878 8.230 0.042 0.000 0.477 764 R N 2.717 123.284 120.500 0.111 0.000 2.438 764 R HA 0.228 4.755 4.340 0.096 -0.130 0.287 764 R C -0.633 175.786 176.300 0.198 0.000 1.077 764 R CA 0.990 57.185 56.100 0.157 0.000 1.034 764 R CB 0.328 30.749 30.300 0.201 0.000 0.993 764 R HN 0.139 8.475 8.270 0.111 0.000 0.459 765 V N 0.146 120.079 119.914 0.032 0.000 3.158 765 V HA 0.562 4.694 4.120 -0.076 -0.057 0.311 765 V C -2.695 173.156 176.094 -0.406 0.000 1.181 765 V CA -2.693 59.492 62.300 -0.192 0.000 1.054 765 V CB 3.878 35.503 31.823 -0.330 0.000 1.085 765 V HN 0.881 8.930 8.190 -0.049 0.111 0.446 766 V N -1.782 117.808 119.914 -0.539 0.000 2.851 766 V HA 0.597 4.617 4.120 -0.454 -0.173 0.307 766 V C -2.095 173.790 176.094 -0.348 0.000 1.129 766 V CA -2.473 59.428 62.300 -0.665 0.000 0.932 766 V CB 3.388 34.266 31.823 -1.574 0.000 1.024 766 V HN 1.002 8.822 8.190 -0.439 0.106 0.426 767 T N 9.259 123.715 114.554 -0.163 0.000 2.756 767 T HA 0.454 4.848 4.350 -0.260 -0.200 0.290 767 T C -1.244 173.298 174.700 -0.262 0.000 0.985 767 T CA -0.182 61.805 62.100 -0.189 0.000 0.955 767 T CB 0.382 69.207 68.868 -0.072 0.000 0.930 767 T HN 0.504 8.709 8.240 -0.057 0.000 0.451 768 C N 9.939 128.949 119.300 -0.483 0.000 2.624 768 C HA -0.070 4.527 4.460 0.033 -0.117 0.397 768 C C 0.931 175.763 174.990 -0.264 0.000 1.331 768 C CA -0.007 58.822 59.018 -0.315 0.000 1.716 768 C CB 0.054 27.433 27.740 -0.602 0.000 2.452 768 C HN 0.596 8.356 8.230 -0.784 0.000 0.586 769 K N 9.430 129.714 120.400 -0.194 0.000 2.366 769 K HA -0.037 4.137 4.320 -0.244 0.000 0.198 769 K C 0.953 177.436 176.600 -0.194 0.000 1.044 769 K CA 1.380 57.525 56.287 -0.236 0.000 0.973 769 K CB -0.541 31.769 32.500 -0.317 0.000 0.767 769 K HN 0.817 8.891 8.250 -0.115 0.108 0.475 770 T N -0.655 113.780 114.554 -0.199 0.000 2.937 770 T HA 0.079 4.288 4.350 -0.235 0.000 0.260 770 T C 0.931 175.507 174.700 -0.207 0.000 1.051 770 T CA 3.199 65.134 62.100 -0.275 0.000 1.141 770 T CB 0.944 69.471 68.868 -0.568 0.000 0.879 770 T HN -0.509 7.596 8.240 -0.157 0.041 0.459 771 C N -1.763 117.465 119.300 -0.120 0.000 2.865 771 C HA 0.209 4.672 4.460 0.007 0.000 0.280 771 C C -0.588 174.413 174.990 0.018 0.000 1.255 771 C CA -0.198 58.831 59.018 0.018 0.000 1.705 771 C CB 0.414 28.306 27.740 0.253 0.000 2.080 771 C HN -0.564 7.588 8.230 -0.130 0.000 0.591 772 K N -5.765 114.581 120.400 -0.091 0.000 3.291 772 K HA -0.388 3.940 4.320 -0.136 -0.090 0.290 772 K C -1.506 175.083 176.600 -0.018 0.000 1.235 772 K CA 1.053 57.292 56.287 -0.080 0.000 0.848 772 K CB -3.320 29.151 32.500 -0.048 0.000 1.295 772 K HN 0.006 8.155 8.250 -0.168 0.000 0.497 773 Y N -4.888 115.388 120.300 -0.040 0.000 2.453 773 Y HA 0.307 4.834 4.550 -0.039 0.000 0.326 773 Y C -1.639 174.230 175.900 -0.052 0.000 1.186 773 Y CA -2.719 55.354 58.100 -0.045 0.000 1.200 773 Y CB 1.831 40.258 38.460 -0.056 0.000 1.247 773 Y HN -0.781 7.285 8.280 -0.305 0.032 0.482 774 T N 3.425 118.069 114.554 0.151 0.000 2.829 774 T HA 0.686 5.195 4.350 -0.067 -0.199 0.280 774 T C -1.175 173.586 174.700 0.100 0.000 0.999 774 T CA -1.101 61.026 62.100 0.046 0.000 0.983 774 T CB 1.501 70.383 68.868 0.024 0.000 0.968 774 T HN 0.117 8.481 8.240 0.207 0.000 0.446 775 H N 3.328 122.268 119.070 -0.217 0.000 2.918 775 H HA 0.216 4.313 4.556 -0.766 0.000 0.303 775 H C -0.305 174.696 175.328 -0.546 0.000 1.380 775 H CA -0.444 55.311 56.048 -0.488 0.000 1.134 775 H CB 4.086 33.697 29.762 -0.250 0.000 1.842 775 H HN 0.821 9.030 8.280 -0.119 0.000 0.533 776 F N -2.391 117.522 119.950 -0.061 0.000 2.325 776 F HA -0.069 4.411 4.527 -0.079 0.000 0.299 776 F C 0.566 176.355 175.800 -0.019 0.000 1.090 776 F CA 1.609 59.583 58.000 -0.043 0.000 1.392 776 F CB 0.400 39.393 39.000 -0.012 0.000 1.053 776 F HN 0.403 7.762 8.300 -1.568 0.000 0.521 777 K N -3.679 116.768 120.400 0.079 0.000 2.555 777 K HA 0.340 4.527 4.320 -0.221 0.000 0.279 777 K C -3.002 173.485 176.600 -0.188 0.000 0.986 777 K CA -2.589 53.677 56.287 -0.036 0.000 0.880 777 K CB 1.706 34.321 32.500 0.192 0.000 1.474 777 K HN -0.712 7.598 8.250 0.149 0.029 0.433 778 P HA -0.027 4.206 4.420 -0.312 0.000 0.275 778 P C -0.470 176.757 177.300 -0.122 0.000 1.228 778 P CA -0.601 62.255 63.100 -0.407 0.000 0.786 778 P CB 0.990 32.074 31.700 -1.026 0.000 0.927 779 K N 2.353 122.736 120.400 -0.030 0.000 2.276 779 K HA -0.106 4.190 4.320 -0.039 0.000 0.259 779 K C 1.839 178.433 176.600 -0.010 0.000 1.001 779 K CA 0.317 56.587 56.287 -0.028 0.000 0.927 779 K CB 0.582 33.056 32.500 -0.045 0.000 0.969 779 K HN -0.346 7.949 8.250 0.073 0.000 0.490 780 E N 0.939 121.137 120.200 -0.003 0.000 2.118 780 E HA -0.383 3.983 4.350 0.028 0.000 0.195 780 E C 1.826 178.425 176.600 -0.001 0.000 0.992 780 E CA 4.294 60.701 56.400 0.011 0.000 0.804 780 E CB -1.006 28.701 29.700 0.012 0.000 0.741 780 E HN 0.675 9.030 8.360 -0.008 0.000 0.458 781 T N -1.502 113.038 114.554 -0.023 0.000 2.777 781 T HA -0.273 4.052 4.350 -0.042 0.000 0.266 781 T C 1.403 176.022 174.700 -0.135 0.000 1.040 781 T CA 3.870 65.937 62.100 -0.054 0.000 1.141 781 T CB -1.032 67.811 68.868 -0.042 0.000 0.868 781 T HN 0.006 8.219 8.240 -0.024 0.013 0.444 782 C N 1.852 121.080 119.300 -0.119 0.000 2.435 782 C HA -0.142 3.851 4.460 -0.777 0.000 0.279 782 C C 2.108 177.133 174.990 0.057 0.000 1.321 782 C CA 3.916 62.824 59.018 -0.184 0.000 1.752 782 C CB -1.610 26.198 27.740 0.114 0.000 1.959 782 C HN 0.103 8.227 8.230 -0.041 0.082 0.500 783 V N 0.319 120.309 119.914 0.127 0.000 2.379 783 V HA -0.390 3.965 4.120 0.392 0.000 0.245 783 V C 2.454 178.603 176.094 0.092 0.000 1.044 783 V CA 4.136 66.558 62.300 0.204 0.000 1.036 783 V CB -0.656 31.266 31.823 0.166 0.000 0.664 783 V HN 0.378 8.606 8.190 0.063 0.000 0.453 784 S N 0.432 116.148 115.700 0.027 0.000 2.371 784 S HA -0.212 4.276 4.470 0.030 0.000 0.224 784 S C 1.794 176.391 174.600 -0.005 0.000 1.029 784 S CA 3.197 61.404 58.200 0.012 0.000 0.978 784 S CB 0.190 63.391 63.200 0.003 0.000 0.833 784 S HN -0.017 8.301 8.310 0.013 0.000 0.466 785 E N -1.779 118.386 120.200 -0.059 0.000 2.427 785 E HA -0.042 4.314 4.350 0.010 0.000 0.196 785 E C -0.508 176.102 176.600 0.017 0.000 1.028 785 E CA -0.057 56.318 56.400 -0.042 0.000 0.864 785 E CB 0.252 29.892 29.700 -0.100 0.000 0.813 785 E HN -0.225 8.066 8.360 -0.115 0.000 0.514 786 N N -2.806 115.894 118.700 -0.001 0.000 2.814 786 N HA -0.356 4.537 4.740 0.049 -0.123 0.247 786 N C -0.939 174.599 175.510 0.048 0.000 1.089 786 N CA 0.790 53.860 53.050 0.033 0.000 0.682 786 N CB -1.443 37.059 38.487 0.026 0.000 0.970 786 N HN -0.600 7.602 8.380 -0.030 0.160 0.554 787 H N -1.115 117.928 119.070 -0.044 0.000 2.836 787 H HA -0.259 4.235 4.556 -0.102 0.000 0.368 787 H C -0.254 174.761 175.328 -0.521 0.000 1.164 787 H CA 0.724 56.696 56.048 -0.127 0.000 1.425 787 H CB 0.785 30.595 29.762 0.079 0.000 1.414 787 H HN -0.029 8.296 8.280 0.074 0.000 0.614 788 D N 0.809 121.042 120.400 -0.278 0.000 2.304 788 D HA 0.154 4.460 4.640 -0.556 0.000 0.250 788 D C -1.089 175.017 176.300 -0.324 0.000 1.107 788 D CA 1.092 54.855 54.000 -0.395 0.000 0.885 788 D CB 1.066 41.755 40.800 -0.184 0.000 1.192 788 D HN -0.247 8.037 8.370 -0.144 0.000 0.436 789 F N -1.901 118.078 119.950 0.047 0.000 2.601 789 F HA 0.638 5.214 4.527 -0.155 -0.142 0.309 789 F C -0.923 174.997 175.800 0.200 0.000 1.089 789 F CA -2.321 55.666 58.000 -0.022 0.000 0.940 789 F CB 3.555 42.478 39.000 -0.128 0.000 1.273 789 F HN 0.119 8.197 8.300 -0.370 0.000 0.450 790 H N 1.114 120.276 119.070 0.153 0.000 2.504 790 H HA 0.321 5.031 4.556 0.257 0.000 0.322 790 H C -0.849 174.594 175.328 0.193 0.000 1.055 790 H CA -1.492 54.663 56.048 0.178 0.000 1.231 790 H CB 2.476 32.289 29.762 0.086 0.000 1.417 790 H HN 0.675 9.048 8.280 0.155 0.000 0.472 791 W N 3.774 125.251 121.300 0.295 0.000 2.381 791 W HA 0.284 5.235 4.660 0.206 -0.167 0.329 791 W C -0.332 176.355 176.519 0.280 0.000 1.157 791 W CA -0.206 57.277 57.345 0.229 0.000 1.240 791 W CB 1.421 30.962 29.460 0.135 0.000 1.199 791 W HN 0.489 9.062 8.180 0.655 0.000 0.579 792 H N -2.547 116.698 119.070 0.291 0.000 2.917 792 H HA 0.137 4.791 4.556 0.164 0.000 0.299 792 H C -2.350 173.073 175.328 0.158 0.000 1.418 792 H CA -0.868 55.285 56.048 0.175 0.000 1.138 792 H CB 1.564 31.393 29.762 0.111 0.000 1.830 792 H HN 0.686 9.093 8.280 0.211 0.000 0.514 793 N N 0.071 118.849 118.700 0.130 0.000 2.524 793 N HA 0.041 4.926 4.740 0.018 -0.135 0.283 793 N C -0.536 174.990 175.510 0.027 0.000 1.142 793 N CA 0.302 53.382 53.050 0.050 0.000 0.984 793 N CB 1.424 39.960 38.487 0.081 0.000 1.155 793 N HN 0.265 8.784 8.380 0.231 0.000 0.467 794 G N 1.314 110.109 108.800 -0.007 0.000 2.721 794 G HA2 0.326 4.316 3.960 0.050 0.000 0.296 794 G HA3 0.326 4.268 3.960 -0.029 0.000 0.296 794 G C -3.019 171.891 174.900 0.017 0.000 1.383 794 G CA -0.578 44.528 45.100 0.009 0.000 0.788 794 G HN 0.718 9.009 8.290 0.001 0.000 0.500 795 V N -0.578 119.342 119.914 0.009 0.000 2.656 795 V HA 0.543 4.818 4.120 -0.010 -0.161 0.307 795 V C -1.021 175.046 176.094 -0.044 0.000 1.051 795 V CA -1.774 60.518 62.300 -0.014 0.000 0.893 795 V CB 3.260 35.072 31.823 -0.018 0.000 0.999 795 V HN 0.155 8.351 8.190 0.010 0.000 0.426 796 K N 4.521 124.850 120.400 -0.119 0.000 2.267 796 K HA 0.633 5.019 4.320 -0.071 -0.108 0.246 796 K C -1.616 174.631 176.600 -0.588 0.000 0.954 796 K CA -1.897 54.259 56.287 -0.219 0.000 0.824 796 K CB 3.245 35.645 32.500 -0.168 0.000 1.167 796 K HN -0.283 7.891 8.250 -0.126 0.000 0.431 797 R N -0.092 120.067 120.500 -0.569 0.000 2.534 797 R HA 0.455 4.328 4.340 -0.780 0.000 0.301 797 R C -1.693 174.078 176.300 -0.882 0.000 0.961 797 R CA -2.666 53.020 56.100 -0.689 0.000 0.871 797 R CB 2.076 32.210 30.300 -0.277 0.000 1.170 797 R HN 0.815 8.926 8.270 -0.265 0.000 0.446 798 F N 1.495 121.097 119.950 -0.580 0.000 2.421 798 F HA 0.350 4.720 4.527 -0.262 0.000 0.337 798 F C -0.886 174.439 175.800 -0.790 0.000 1.105 798 F CA -1.226 56.487 58.000 -0.479 0.000 1.049 798 F CB 1.436 40.279 39.000 -0.262 0.000 1.139 798 F HN 0.407 8.249 8.300 -0.764 0.000 0.479 799 F N -0.083 119.933 119.950 0.109 0.000 2.603 799 F HA 0.901 5.669 4.527 0.117 -0.170 0.317 799 F C -1.168 174.747 175.800 0.193 0.000 1.066 799 F CA -1.539 56.513 58.000 0.087 0.000 0.941 799 F CB 5.029 43.985 39.000 -0.073 0.000 1.291 799 F HN 0.873 9.297 8.300 0.207 0.000 0.472 800 K N 0.775 121.467 120.400 0.487 0.000 2.464 800 K HA 0.701 5.448 4.320 0.466 -0.148 0.253 800 K C -2.188 174.631 176.600 0.365 0.000 0.933 800 K CA -1.481 55.052 56.287 0.409 0.000 0.801 800 K CB 4.671 37.289 32.500 0.196 0.000 1.271 800 K HN 0.836 9.375 8.250 0.482 0.000 0.430 801 C N 4.657 124.041 119.300 0.139 0.000 2.370 801 C HA 0.708 4.983 4.460 -0.308 0.000 0.354 801 C C -0.491 174.426 174.990 -0.123 0.000 1.218 801 C CA -3.333 55.542 59.018 -0.237 0.000 2.154 801 C CB 1.051 28.414 27.740 -0.630 0.000 2.391 801 C HN 0.818 9.176 8.230 0.214 0.000 0.540 802 P HA -0.084 4.305 4.420 -0.051 0.000 0.221 802 P C -0.489 176.767 177.300 -0.073 0.000 1.145 802 P CA 1.800 64.849 63.100 -0.085 0.000 0.795 802 P CB -0.507 31.140 31.700 -0.089 0.000 0.775 803 C N -5.817 113.425 119.300 -0.096 0.000 2.500 803 C HA 0.204 4.633 4.460 -0.052 0.000 0.273 803 C C 1.481 176.450 174.990 -0.036 0.000 1.428 803 C CA -0.186 58.792 59.018 -0.066 0.000 1.766 803 C CB -0.233 27.459 27.740 -0.080 0.000 1.817 803 C HN -0.390 7.717 8.230 -0.147 0.034 0.543 804 G N 2.175 110.960 108.800 -0.024 0.000 2.201 804 G HA2 -0.364 3.607 3.960 0.018 0.000 0.212 804 G HA3 -0.364 3.601 3.960 0.008 0.000 0.212 804 G C -1.274 173.653 174.900 0.044 0.000 0.994 804 G CA -0.280 44.827 45.100 0.011 0.000 0.644 804 G HN 0.103 8.194 8.290 -0.042 0.174 0.508 805 N N 0.795 119.519 118.700 0.040 0.000 2.416 805 N HA -0.148 4.664 4.740 0.120 0.000 0.246 805 N C -1.033 174.652 175.510 0.291 0.000 1.260 805 N CA 0.857 53.982 53.050 0.124 0.000 0.897 805 N CB 1.022 39.556 38.487 0.079 0.000 1.110 805 N HN -0.695 7.616 8.380 -0.017 0.059 0.439 806 R N 0.716 121.426 120.500 0.349 0.000 2.854 806 R HA 0.570 5.309 4.340 0.437 -0.136 0.271 806 R C -0.484 175.962 176.300 0.242 0.000 0.994 806 R CA -1.747 54.556 56.100 0.338 0.000 0.945 806 R CB 3.265 33.666 30.300 0.168 0.000 1.194 806 R HN 0.233 8.670 8.270 0.277 0.000 0.476 807 T N 0.156 114.740 114.554 0.051 0.000 2.718 807 T HA 0.315 4.666 4.350 0.001 0.000 0.306 807 T C -2.635 172.104 174.700 0.065 0.000 1.485 807 T CA -1.454 60.579 62.100 -0.111 0.000 0.997 807 T CB 2.508 71.028 68.868 -0.580 0.000 1.504 807 T HN 0.301 8.628 8.240 0.145 0.000 0.497 808 I N -0.250 120.385 120.570 0.110 0.000 2.722 808 I HA 0.702 5.202 4.170 0.278 -0.163 0.295 808 I C -1.716 174.587 176.117 0.310 0.000 1.161 808 I CA -1.517 59.912 61.300 0.216 0.000 1.032 808 I CB 4.071 42.076 38.000 0.008 0.000 1.244 808 I HN 0.119 8.360 8.210 0.051 0.000 0.421 809 S N 1.587 117.501 115.700 0.356 0.000 2.651 809 S HA 0.416 4.892 4.470 0.011 0.000 0.279 809 S C -0.700 173.973 174.600 0.121 0.000 1.148 809 S CA -2.627 55.675 58.200 0.170 0.000 0.837 809 S CB 2.899 66.117 63.200 0.029 0.000 1.138 809 S HN 0.347 8.859 8.310 0.337 0.000 0.478 810 L N 2.166 123.337 121.223 -0.086 0.000 2.446 810 L HA 0.351 4.686 4.340 -0.009 0.000 0.219 810 L C 0.155 177.017 176.870 -0.012 0.000 1.116 810 L CA 0.481 55.284 54.840 -0.062 0.000 0.844 810 L CB 0.667 42.629 42.059 -0.163 0.000 0.970 810 L HN 0.686 8.783 8.230 -0.221 0.000 0.457 811 D N -0.559 119.844 120.400 0.005 0.000 2.388 811 D HA 0.034 4.691 4.640 0.028 0.000 0.254 811 D C -0.809 175.563 176.300 0.120 0.000 1.111 811 D CA -0.904 53.116 54.000 0.033 0.000 0.993 811 D CB 2.325 43.126 40.800 0.000 0.000 1.118 811 D HN -0.770 7.547 8.370 -0.018 0.042 0.502 812 R N -0.976 119.594 120.500 0.117 0.000 2.293 812 R HA -0.182 4.298 4.340 0.233 0.000 0.219 812 R C -0.538 175.924 176.300 0.269 0.000 1.091 812 R CA 0.586 56.802 56.100 0.193 0.000 1.004 812 R CB -0.671 29.698 30.300 0.115 0.000 0.865 812 R HN 0.241 8.553 8.270 0.071 0.000 0.469 813 L N -2.441 118.801 121.223 0.031 0.000 2.643 813 L HA 0.287 4.107 4.340 -0.868 0.000 0.257 813 L C -2.702 173.926 176.870 -0.403 0.000 0.922 813 L CA -2.409 52.236 54.840 -0.326 0.000 0.909 813 L CB 3.796 45.836 42.059 -0.032 0.000 1.424 813 L HN -0.877 7.446 8.230 0.014 -0.084 0.422 814 P HA 0.256 4.511 4.420 -0.275 0.000 0.274 814 P C -0.898 176.402 177.300 -0.001 0.000 1.237 814 P CA -0.860 61.997 63.100 -0.404 0.000 0.793 814 P CB 1.219 32.485 31.700 -0.722 0.000 0.977 815 K N -2.888 117.549 120.400 0.062 0.000 2.262 815 K HA 0.011 4.405 4.320 0.124 0.000 0.200 815 K C -0.161 176.613 176.600 0.291 0.000 1.049 815 K CA 0.848 57.218 56.287 0.138 0.000 0.979 815 K CB 0.073 32.590 32.500 0.028 0.000 0.773 815 K HN 0.124 8.365 8.250 -0.015 0.000 0.474 816 K N 0.015 120.605 120.400 0.318 0.000 2.237 816 K HA 0.017 4.519 4.320 0.302 0.000 0.270 816 K C -0.749 176.286 176.600 0.725 0.000 1.015 816 K CA -0.347 56.174 56.287 0.389 0.000 0.949 816 K CB 0.633 33.275 32.500 0.237 0.000 0.976 816 K HN -0.276 8.075 8.250 0.169 0.000 0.472 817 H N 1.724 121.031 119.070 0.396 0.000 2.671 817 H HA -0.151 4.781 4.556 0.473 -0.092 0.372 817 H C 0.297 175.807 175.328 0.305 0.000 1.227 817 H CA 0.859 57.122 56.048 0.357 0.000 1.426 817 H CB 0.883 30.756 29.762 0.185 0.000 1.480 817 H HN 0.114 8.720 8.280 0.543 0.000 0.611 818 C N 2.269 121.670 119.300 0.168 0.000 2.648 818 C HA -0.022 4.559 4.460 0.202 0.000 0.419 818 C C 1.342 176.412 174.990 0.133 0.000 1.352 818 C CA 0.433 59.479 59.018 0.047 0.000 1.816 818 C CB 0.727 28.299 27.740 -0.281 0.000 2.598 818 C HN 0.275 8.508 8.230 0.005 0.000 0.598 819 S N 7.691 123.493 115.700 0.170 0.000 2.481 819 S HA -0.143 4.397 4.470 0.117 0.000 0.231 819 S C 0.422 175.066 174.600 0.072 0.000 0.996 819 S CA 2.581 60.856 58.200 0.125 0.000 0.942 819 S CB 0.060 63.344 63.200 0.139 0.000 0.768 819 S HN 0.641 9.104 8.310 0.255 0.000 0.520 820 T N 1.497 116.077 114.554 0.042 0.000 3.056 820 T HA 0.098 4.463 4.350 0.026 0.000 0.241 820 T C 0.473 175.170 174.700 -0.005 0.000 1.006 820 T CA 1.915 64.025 62.100 0.016 0.000 1.115 820 T CB 1.490 70.363 68.868 0.009 0.000 0.939 820 T HN -0.197 8.007 8.240 0.032 0.055 0.462 821 C N -2.424 116.859 119.300 -0.029 0.000 3.580 821 C HA 0.565 5.015 4.460 -0.017 0.000 0.337 821 C C 0.913 175.895 174.990 -0.013 0.000 1.412 821 C CA -0.710 58.288 59.018 -0.034 0.000 1.797 821 C CB 2.714 30.414 27.740 -0.068 0.000 2.470 821 C HN -0.285 7.914 8.230 -0.052 0.000 0.691 822 G N 1.887 110.693 108.800 0.011 0.000 2.195 822 G HA2 -0.335 3.839 3.960 0.131 0.000 0.246 822 G HA3 -0.335 3.675 3.960 0.083 0.000 0.246 822 G C -1.227 173.772 174.900 0.165 0.000 0.984 822 G CA 0.528 45.684 45.100 0.093 0.000 0.633 822 G HN 0.067 8.354 8.290 -0.004 0.000 0.525 823 L N -2.662 118.565 121.223 0.006 0.000 2.642 823 L HA 0.609 4.955 4.340 0.009 0.000 0.229 823 L C -1.793 174.893 176.870 -0.307 0.000 1.179 823 L CA -1.459 53.329 54.840 -0.087 0.000 0.834 823 L CB 0.525 42.527 42.059 -0.095 0.000 1.515 823 L HN -0.824 7.299 8.230 -0.060 0.071 0.512 824 F N -0.350 119.283 119.950 -0.529 0.000 2.513 824 F HA 0.344 4.535 4.527 -0.559 0.000 0.358 824 F C -1.119 174.482 175.800 -0.331 0.000 1.118 824 F CA -0.301 57.394 58.000 -0.509 0.000 1.037 824 F CB 1.024 39.696 39.000 -0.547 0.000 1.276 824 F HN 0.040 8.242 8.300 -0.163 0.000 0.446 825 K N 5.429 125.372 120.400 -0.762 0.000 2.932 825 K HA 0.134 4.243 4.320 -0.351 0.000 0.194 825 K C -1.032 175.281 176.600 -0.479 0.000 1.132 825 K CA -0.891 55.099 56.287 -0.495 0.000 1.071 825 K CB 0.487 32.799 32.500 -0.313 0.000 0.727 825 K HN 0.226 7.840 8.250 -1.060 0.000 0.441 826 W N -0.315 120.669 121.300 -0.527 0.000 2.295 826 W HA -0.145 4.564 4.660 -0.170 -0.151 0.335 826 W C 0.155 176.606 176.519 -0.112 0.000 1.351 826 W CA 0.234 57.394 57.345 -0.309 0.000 1.273 826 W CB 0.113 29.296 29.460 -0.463 0.000 1.214 826 W HN -0.345 7.203 8.180 -1.054 0.000 0.563 827 E N 4.402 124.787 120.200 0.308 0.000 2.199 827 E HA 0.306 4.783 4.350 0.211 0.000 0.269 827 E C -1.436 175.373 176.600 0.348 0.000 0.899 827 E CA -2.120 54.431 56.400 0.252 0.000 0.772 827 E CB 3.512 33.291 29.700 0.132 0.000 1.155 827 E HN 0.561 9.036 8.360 0.370 0.107 0.408 828 R N 6.439 127.101 120.500 0.270 0.000 2.401 828 R HA -0.000 4.321 4.340 -0.250 -0.131 0.299 828 R C -0.230 176.050 176.300 -0.033 0.000 1.064 828 R CA 0.207 56.314 56.100 0.013 0.000 1.000 828 R CB -0.174 30.134 30.300 0.013 0.000 0.973 828 R HN 0.429 8.840 8.270 0.235 0.000 0.438 829 V N 4.922 124.776 119.914 -0.101 0.000 3.126 829 V HA 0.561 4.675 4.120 -0.011 0.000 0.314 829 V C -1.344 174.747 176.094 -0.005 0.000 1.138 829 V CA -2.683 59.602 62.300 -0.026 0.000 1.034 829 V CB 3.702 35.532 31.823 0.012 0.000 1.075 829 V HN 0.538 8.469 8.190 -0.256 0.106 0.442 830 G N -2.014 106.789 108.800 0.006 0.000 2.509 830 G HA2 0.100 4.108 3.960 0.081 0.000 0.269 830 G HA3 0.100 4.061 3.960 0.002 0.000 0.269 830 G C -1.272 173.617 174.900 -0.019 0.000 1.416 830 G CA -1.771 43.348 45.100 0.032 0.000 1.052 830 G HN -0.193 8.091 8.290 -0.010 0.000 0.542 831 M N -1.030 118.535 119.600 -0.058 0.000 2.245 831 M HA -0.080 4.155 4.480 -0.408 0.000 0.330 831 M C 0.554 176.665 176.300 -0.315 0.000 1.098 831 M CA 0.873 56.042 55.300 -0.219 0.000 1.172 831 M CB 1.002 33.556 32.600 -0.077 0.000 1.467 831 M HN -0.178 8.105 8.290 -0.011 0.000 0.454 832 L N 5.076 126.024 121.223 -0.458 0.000 2.627 832 L HA 0.000 4.168 4.340 -0.286 0.000 0.233 832 L C 0.122 176.874 176.870 -0.196 0.000 1.144 832 L CA 0.385 55.021 54.840 -0.340 0.000 0.892 832 L CB -1.570 40.238 42.059 -0.417 0.000 1.039 832 L HN 0.298 8.143 8.230 -0.641 0.000 0.442 833 K N -7.550 112.758 120.400 -0.155 0.000 3.529 833 K HA -0.355 3.917 4.320 -0.081 0.000 0.313 833 K C -1.200 175.351 176.600 -0.082 0.000 1.316 833 K CA 0.911 57.140 56.287 -0.097 0.000 0.988 833 K CB -1.484 30.969 32.500 -0.078 0.000 1.252 833 K HN 0.128 8.173 8.250 -0.172 0.103 0.438 834 E N -3.917 116.224 120.200 -0.098 0.000 2.400 834 E HA 0.180 4.496 4.350 -0.057 0.000 0.285 834 E C -1.658 174.890 176.600 -0.086 0.000 1.005 834 E CA -0.984 55.371 56.400 -0.075 0.000 0.816 834 E CB 1.321 30.983 29.700 -0.063 0.000 1.220 834 E HN -0.796 7.388 8.360 -0.136 0.094 0.426 835 K N -0.444 119.922 120.400 -0.056 0.000 2.167 835 K HA -0.057 4.231 4.320 -0.053 0.000 0.203 835 K C -0.132 176.440 176.600 -0.045 0.000 1.052 835 K CA 1.011 57.271 56.287 -0.045 0.000 0.956 835 K CB 0.714 33.203 32.500 -0.019 0.000 0.735 835 K HN 0.240 8.465 8.250 -0.042 0.000 0.451 836 T N -4.908 109.621 114.554 -0.041 0.000 2.774 836 T HA 0.023 4.348 4.350 -0.042 0.000 0.325 836 T C -0.890 173.792 174.700 -0.030 0.000 1.753 836 T CA -0.405 61.674 62.100 -0.034 0.000 1.024 836 T CB 1.092 69.947 68.868 -0.022 0.000 1.628 836 T HN -0.771 7.445 8.240 -0.040 0.000 0.497 837 G N 0.747 109.532 108.800 -0.026 0.000 2.574 837 G HA2 0.330 4.277 3.960 -0.023 0.000 0.248 837 G HA3 0.330 4.278 3.960 -0.021 0.000 0.248 837 G C -1.900 172.991 174.900 -0.015 0.000 1.422 837 G CA -0.598 44.490 45.100 -0.021 0.000 1.051 837 G HN 0.136 8.411 8.290 -0.025 0.000 0.560 838 P HA 0.130 4.544 4.420 -0.009 0.000 0.274 838 P C -1.252 176.044 177.300 -0.007 0.000 1.256 838 P CA -0.726 62.369 63.100 -0.009 0.000 0.795 838 P CB 0.722 32.417 31.700 -0.008 0.000 1.038 839 K N 1.427 121.824 120.400 -0.005 0.000 2.451 839 K HA -0.127 4.191 4.320 -0.003 0.000 0.280 839 K C -1.158 175.441 176.600 -0.002 0.000 1.020 839 K CA 0.688 56.973 56.287 -0.003 0.000 1.008 839 K CB -0.118 32.381 32.500 -0.003 0.000 0.917 839 K HN 0.160 8.407 8.250 -0.005 0.000 0.478 840 L N 2.262 123.485 121.223 0.000 0.000 2.612 840 L HA 0.070 4.411 4.340 0.002 0.000 0.256 840 L C -0.067 176.806 176.870 0.005 0.000 0.949 840 L CA -0.030 54.811 54.840 0.002 0.000 0.867 840 L CB 1.334 43.393 42.059 0.000 0.000 1.417 840 L HN -0.279 7.951 8.230 0.001 0.000 0.414 841 G N 2.194 110.998 108.800 0.007 0.000 2.681 841 G HA2 -0.132 3.834 3.960 0.010 0.000 0.220 841 G HA3 -0.132 3.835 3.960 0.012 0.000 0.220 841 G C -0.981 173.925 174.900 0.011 0.000 1.353 841 G CA -0.926 44.180 45.100 0.010 0.000 0.872 841 G HN 0.129 8.423 8.290 0.006 0.000 0.557 842 G N 0.000 108.809 108.800 0.015 0.000 5.446 842 G HA2 0.000 nan 3.960 nan 0.000 0.244 842 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 842 G CA 0.000 45.109 45.100 0.015 0.000 0.502 842 G HN 0.000 8.300 8.290 0.017 0.000 0.925