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 2dgv_1_A DATA FIRST_RESID 644 DATA SEQUENCE GSSGSSGACQ IFVRNLPFDF TWKMLKDKFN ECGHVLYADI KMENGKSKGC DATA SEQUENCE GVVKFESPEV AERACRMMNG MKLSGREIDV RIDRNASGPS SG 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 644 G HA2 0.000 nan 3.960 nan 0.000 0.244 644 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 644 G C 0.000 174.903 174.900 0.005 0.000 0.946 644 G CA 0.000 45.103 45.100 0.005 0.000 0.502 645 S N -1.483 114.221 115.700 0.005 0.000 2.636 645 S HA 0.169 4.641 4.470 0.004 0.000 0.268 645 S C -1.241 173.362 174.600 0.005 0.000 1.159 645 S CA -0.269 57.934 58.200 0.005 0.000 0.815 645 S CB 1.170 64.374 63.200 0.006 0.000 1.130 645 S HN 0.022 8.336 8.310 0.006 0.000 0.471 646 S N 2.042 117.744 115.700 0.004 0.000 2.668 646 S HA 0.279 4.752 4.470 0.005 0.000 0.244 646 S C -0.265 174.338 174.600 0.005 0.000 1.140 646 S CA -0.345 57.857 58.200 0.004 0.000 1.134 646 S CB 0.334 63.536 63.200 0.003 0.000 0.954 646 S HN 0.169 8.481 8.310 0.003 0.000 0.490 647 G N 0.604 109.408 108.800 0.007 0.000 2.695 647 G HA2 0.292 4.256 3.960 0.006 0.000 0.213 647 G HA3 0.292 4.257 3.960 0.008 0.000 0.213 647 G C -1.068 173.839 174.900 0.011 0.000 1.406 647 G CA -0.615 44.489 45.100 0.008 0.000 1.049 647 G HN -0.452 7.784 8.290 0.008 0.059 0.573 648 S N 1.356 117.065 115.700 0.014 0.000 2.544 648 S HA -0.141 4.337 4.470 0.014 0.000 0.290 648 S C 0.292 174.903 174.600 0.019 0.000 1.276 648 S CA 0.325 58.536 58.200 0.018 0.000 1.075 648 S CB 0.614 63.829 63.200 0.024 0.000 0.849 648 S HN 0.094 8.413 8.310 0.015 0.000 0.494 649 S N 5.434 121.144 115.700 0.017 0.000 2.503 649 S HA -0.087 4.393 4.470 0.015 0.000 0.317 649 S C 0.108 174.721 174.600 0.022 0.000 1.162 649 S CA -0.047 58.162 58.200 0.016 0.000 1.124 649 S CB -1.322 61.886 63.200 0.013 0.000 1.207 649 S HN 0.222 8.541 8.310 0.014 0.000 0.538 650 G N 4.184 112.999 108.800 0.025 0.000 3.380 650 G HA2 -0.246 3.731 3.960 0.028 0.000 0.685 650 G HA3 -0.246 3.733 3.960 0.032 0.000 0.685 650 G C -1.838 173.088 174.900 0.043 0.000 1.136 650 G CA -0.399 44.720 45.100 0.031 0.000 1.011 650 G HN -0.288 8.016 8.290 0.023 0.000 0.471 651 A N 3.960 126.807 122.820 0.045 0.000 2.666 651 A HA 0.199 4.559 4.320 0.066 0.000 0.312 651 A C -0.661 176.974 177.584 0.085 0.000 1.471 651 A CA -0.877 51.197 52.037 0.062 0.000 1.134 651 A CB -0.275 18.757 19.000 0.053 0.000 1.129 651 A HN 0.362 8.534 8.150 0.036 0.000 0.539 652 C N -0.555 118.812 119.300 0.112 0.000 2.700 652 C HA 0.255 4.816 4.460 0.169 0.000 0.297 652 C C -0.209 174.937 174.990 0.259 0.000 1.293 652 C CA -1.958 57.165 59.018 0.175 0.000 1.756 652 C CB 1.089 28.919 27.740 0.151 0.000 2.210 652 C HN -0.089 8.199 8.230 0.098 0.000 0.553 653 Q N 1.549 121.458 119.800 0.182 0.000 2.227 653 Q HA 0.535 5.151 4.340 0.172 -0.173 0.245 653 Q C -0.891 175.210 176.000 0.168 0.000 0.926 653 Q CA -0.839 55.066 55.803 0.169 0.000 0.895 653 Q CB 2.026 30.849 28.738 0.142 0.000 1.230 653 Q HN -0.477 7.878 8.270 0.141 0.000 0.450 654 I N -3.792 116.860 120.570 0.135 0.000 3.343 654 I HA 0.539 4.948 4.170 0.172 -0.136 0.315 654 I C -2.282 173.919 176.117 0.141 0.000 1.153 654 I CA -2.086 59.301 61.300 0.145 0.000 0.952 654 I CB 4.056 42.152 38.000 0.160 0.000 1.287 654 I HN -0.025 8.224 8.210 0.065 0.000 0.472 655 F N -0.254 119.695 119.950 -0.001 0.000 2.576 655 F HA 0.653 5.272 4.527 -0.046 -0.120 0.313 655 F C -2.086 173.720 175.800 0.010 0.000 1.078 655 F CA -1.559 56.434 58.000 -0.011 0.000 0.921 655 F CB 4.807 43.816 39.000 0.014 0.000 1.232 655 F HN 0.156 8.605 8.300 0.250 0.000 0.459 656 V N 1.727 121.429 119.914 -0.353 0.000 2.962 656 V HA 0.394 4.716 4.120 0.076 -0.156 0.313 656 V C -1.488 174.536 176.094 -0.116 0.000 1.099 656 V CA -1.648 60.586 62.300 -0.110 0.000 0.971 656 V CB 3.730 35.503 31.823 -0.084 0.000 1.028 656 V HN 0.486 8.029 8.190 -1.079 0.000 0.430 657 R N 1.163 121.681 120.500 0.031 0.000 2.764 657 R HA 0.293 4.773 4.340 0.028 -0.123 0.270 657 R C -1.068 175.246 176.300 0.024 0.000 1.014 657 R CA -1.360 54.775 56.100 0.059 0.000 0.904 657 R CB 4.202 34.597 30.300 0.157 0.000 1.236 657 R HN -0.037 8.266 8.270 0.054 0.000 0.466 658 N N -1.804 116.913 118.700 0.028 0.000 2.780 658 N HA -0.380 4.377 4.740 0.029 0.000 0.247 658 N C -1.835 173.649 175.510 -0.044 0.000 1.076 658 N CA 0.981 54.036 53.050 0.008 0.000 0.688 658 N CB -0.935 37.556 38.487 0.006 0.000 0.957 658 N HN 0.440 8.851 8.380 0.052 0.000 0.551 659 L N -2.066 119.128 121.223 -0.048 0.000 2.325 659 L HA 0.315 4.478 4.340 -0.295 0.000 0.279 659 L C -2.144 174.714 176.870 -0.020 0.000 1.054 659 L CA -2.702 52.047 54.840 -0.151 0.000 0.804 659 L CB 1.102 43.078 42.059 -0.137 0.000 1.200 659 L HN -0.186 7.923 8.230 -0.000 0.121 0.436 660 P HA -0.061 4.420 4.420 0.103 0.000 0.260 660 P C 0.006 177.443 177.300 0.229 0.000 1.172 660 P CA 0.126 63.292 63.100 0.110 0.000 0.760 660 P CB 0.445 32.221 31.700 0.126 0.000 0.773 661 F N 3.224 123.212 119.950 0.064 0.000 2.184 661 F HA -0.371 4.196 4.527 0.066 0.000 0.301 661 F C 0.039 175.889 175.800 0.083 0.000 1.076 661 F CA 2.495 60.535 58.000 0.066 0.000 1.295 661 F CB 0.159 39.184 39.000 0.042 0.000 1.026 661 F HN 0.336 8.838 8.300 0.336 0.000 0.494 662 D N -2.881 117.619 120.400 0.167 0.000 2.249 662 D HA -0.150 4.485 4.640 -0.009 0.000 0.205 662 D C 0.318 176.659 176.300 0.068 0.000 0.962 662 D CA 0.717 54.760 54.000 0.072 0.000 0.860 662 D CB 0.197 41.055 40.800 0.096 0.000 0.955 662 D HN -0.155 8.322 8.370 0.234 0.033 0.505 663 F N 1.802 121.735 119.950 -0.029 0.000 2.548 663 F HA -0.292 4.209 4.527 -0.044 0.000 0.403 663 F C -0.554 175.206 175.800 -0.066 0.000 1.004 663 F CA 0.924 58.900 58.000 -0.040 0.000 1.177 663 F CB 0.728 39.721 39.000 -0.011 0.000 0.974 663 F HN -0.190 8.161 8.300 0.310 0.136 0.541 664 T N 3.881 118.171 114.554 -0.441 0.000 2.922 664 T HA 0.226 4.482 4.350 -0.157 0.000 0.281 664 T C 0.338 174.799 174.700 -0.398 0.000 1.005 664 T CA -1.714 60.184 62.100 -0.336 0.000 0.982 664 T CB 1.992 70.646 68.868 -0.358 0.000 1.158 664 T HN -0.315 7.522 8.240 -0.673 0.000 0.566 665 W N 0.727 121.888 121.300 -0.232 0.000 2.378 665 W HA -0.229 4.311 4.660 -0.200 0.000 0.313 665 W C 0.751 177.141 176.519 -0.215 0.000 1.197 665 W CA 3.255 60.480 57.345 -0.201 0.000 1.304 665 W CB -0.773 28.606 29.460 -0.134 0.000 1.148 665 W HN 0.418 8.595 8.180 -0.005 0.000 0.494 666 K N 0.830 120.090 120.400 -1.901 0.000 2.034 666 K HA -0.438 2.270 4.320 -2.687 0.000 0.214 666 K C 2.221 178.343 176.600 -0.797 0.000 1.051 666 K CA 3.073 58.204 56.287 -1.928 0.000 0.931 666 K CB -0.652 30.878 32.500 -1.616 0.000 0.715 666 K HN -0.055 6.685 8.250 -2.516 0.000 0.446 667 M N -2.102 117.076 119.600 -0.704 0.000 2.086 667 M HA -0.345 3.904 4.480 -0.385 0.000 0.261 667 M C 2.238 178.291 176.300 -0.411 0.000 1.067 667 M CA 3.663 58.630 55.300 -0.554 0.000 1.116 667 M CB 0.140 32.296 32.600 -0.740 0.000 1.348 667 M HN -0.873 6.940 8.290 -0.794 0.000 0.407 668 L N -0.907 120.007 121.223 -0.515 0.000 2.043 668 L HA -0.432 4.159 4.340 0.418 0.000 0.212 668 L C 1.406 178.388 176.870 0.186 0.000 1.075 668 L CA 3.535 58.398 54.840 0.038 0.000 0.752 668 L CB -0.405 41.717 42.059 0.105 0.000 0.891 668 L HN -0.378 7.349 8.230 -0.736 0.062 0.432 669 K N -0.837 119.598 120.400 0.058 0.000 1.965 669 K HA -0.414 3.953 4.320 0.078 0.000 0.214 669 K C 2.077 178.741 176.600 0.107 0.000 1.042 669 K CA 3.668 60.014 56.287 0.098 0.000 0.950 669 K CB -0.210 32.392 32.500 0.170 0.000 0.733 669 K HN -0.027 8.199 8.250 -0.029 0.007 0.441 670 D N -1.022 119.388 120.400 0.015 0.000 2.280 670 D HA -0.348 4.306 4.640 0.023 0.000 0.206 670 D C 2.081 178.414 176.300 0.054 0.000 0.988 670 D CA 3.932 57.937 54.000 0.009 0.000 0.886 670 D CB -0.394 40.367 40.800 -0.065 0.000 0.914 670 D HN -0.400 7.936 8.370 -0.057 0.000 0.473 671 K N -0.642 119.819 120.400 0.102 0.000 2.057 671 K HA -0.214 4.138 4.320 0.053 0.000 0.206 671 K C 1.688 178.337 176.600 0.081 0.000 1.050 671 K CA 2.162 58.519 56.287 0.116 0.000 0.935 671 K CB -0.207 32.444 32.500 0.252 0.000 0.715 671 K HN -0.162 7.996 8.250 0.096 0.149 0.439 672 F N -2.798 117.220 119.950 0.113 0.000 2.776 672 F HA -0.056 4.590 4.527 0.199 0.000 0.300 672 F C 0.788 176.734 175.800 0.242 0.000 1.116 672 F CA 2.174 60.292 58.000 0.196 0.000 1.375 672 F CB 0.435 39.565 39.000 0.217 0.000 1.109 672 F HN -0.158 8.320 8.300 0.474 0.106 0.585 673 N N -0.035 118.832 118.700 0.277 0.000 2.205 673 N HA -0.295 4.751 4.740 0.265 -0.148 0.186 673 N C 1.271 176.884 175.510 0.172 0.000 1.015 673 N CA 2.906 56.079 53.050 0.205 0.000 0.862 673 N CB -0.035 38.503 38.487 0.086 0.000 0.986 673 N HN -0.305 8.033 8.380 0.222 0.176 0.429 674 E N -0.895 119.371 120.200 0.111 0.000 2.136 674 E HA -0.309 4.067 4.350 0.043 0.000 0.202 674 E C 1.143 177.788 176.600 0.075 0.000 1.019 674 E CA 2.410 58.846 56.400 0.060 0.000 0.819 674 E CB -0.250 29.456 29.700 0.011 0.000 0.739 674 E HN 0.170 8.570 8.360 0.097 0.018 0.458 675 C N -2.269 117.101 119.300 0.116 0.000 2.496 675 C HA -0.300 4.170 4.460 0.015 0.000 0.281 675 C C 0.328 175.374 174.990 0.093 0.000 1.250 675 C CA 2.202 61.259 59.018 0.065 0.000 1.717 675 C CB 1.081 28.826 27.740 0.008 0.000 2.082 675 C HN -0.524 7.799 8.230 0.164 0.006 0.472 676 G N -4.559 104.391 108.800 0.250 0.000 2.947 676 G HA2 0.196 4.268 3.960 0.186 0.000 0.293 676 G HA3 0.196 4.327 3.960 0.284 0.000 0.293 676 G C -3.261 171.886 174.900 0.412 0.000 1.243 676 G CA -0.598 44.678 45.100 0.293 0.000 0.802 676 G HN -0.907 7.651 8.290 0.447 0.000 0.560 677 H N 1.177 120.426 119.070 0.299 0.000 2.820 677 H HA 0.044 4.694 4.556 0.157 0.000 0.278 677 H C -0.687 174.729 175.328 0.148 0.000 1.142 677 H CA -1.136 55.028 56.048 0.193 0.000 1.346 677 H CB 0.685 30.525 29.762 0.130 0.000 1.438 677 H HN 0.161 8.718 8.280 0.463 0.000 0.473 678 V N 6.905 126.986 119.914 0.277 0.000 2.555 678 V HA -0.258 3.797 4.120 -0.388 -0.168 0.286 678 V C -1.241 174.930 176.094 0.129 0.000 1.044 678 V CA 1.406 63.675 62.300 -0.051 0.000 1.026 678 V CB 0.235 31.964 31.823 -0.156 0.000 0.981 678 V HN 0.160 8.474 8.190 0.208 0.000 0.480 679 L N 4.609 125.826 121.223 -0.010 0.000 2.488 679 L HA 0.156 4.557 4.340 0.102 0.000 0.186 679 L C 0.334 177.238 176.870 0.056 0.000 1.124 679 L CA 0.389 55.252 54.840 0.039 0.000 0.838 679 L CB 0.994 43.048 42.059 -0.008 0.000 1.107 679 L HN 0.326 8.469 8.230 -0.145 0.000 0.494 680 Y N 0.623 120.847 120.300 -0.127 0.000 2.326 680 Y HA 0.010 4.478 4.550 -0.137 0.000 0.337 680 Y C -2.455 173.355 175.900 -0.150 0.000 1.023 680 Y CA -1.214 56.805 58.100 -0.136 0.000 1.143 680 Y CB 1.494 39.882 38.460 -0.120 0.000 1.183 680 Y HN -0.795 7.512 8.280 0.045 0.000 0.485 681 A N 6.880 129.453 122.820 -0.411 0.000 2.480 681 A HA 0.570 4.678 4.320 -0.735 -0.228 0.289 681 A C -2.218 175.177 177.584 -0.315 0.000 1.044 681 A CA -0.492 51.268 52.037 -0.461 0.000 0.761 681 A CB 2.747 21.695 19.000 -0.086 0.000 1.289 681 A HN 0.163 8.282 8.150 -0.053 0.000 0.401 682 D N 1.734 121.918 120.400 -0.360 0.000 2.615 682 D HA 0.148 4.778 4.640 -0.016 0.000 0.267 682 D C -2.075 174.180 176.300 -0.074 0.000 1.236 682 D CA -0.787 53.140 54.000 -0.122 0.000 0.839 682 D CB 3.829 44.607 40.800 -0.037 0.000 1.380 682 D HN -0.066 7.985 8.370 -0.532 0.000 0.433 683 I N 0.633 121.208 120.570 0.008 0.000 2.382 683 I HA 0.097 4.251 4.170 -0.026 0.000 0.286 683 I C -0.243 175.873 176.117 -0.000 0.000 1.002 683 I CA -2.108 59.196 61.300 0.006 0.000 1.135 683 I CB 0.540 38.567 38.000 0.045 0.000 1.288 683 I HN 0.086 8.318 8.210 0.037 0.000 0.448 684 K N 8.135 128.527 120.400 -0.014 0.000 2.448 684 K HA -0.064 4.273 4.320 0.027 0.000 0.278 684 K C -1.376 175.238 176.600 0.023 0.000 1.009 684 K CA 0.748 57.045 56.287 0.017 0.000 0.995 684 K CB 0.394 32.914 32.500 0.035 0.000 0.917 684 K HN 0.050 8.270 8.250 -0.050 0.000 0.481 685 M N 1.594 121.211 119.600 0.028 0.000 2.593 685 M HA 0.524 5.147 4.480 0.026 -0.127 0.290 685 M C -0.898 175.425 176.300 0.037 0.000 1.244 685 M CA -0.973 54.342 55.300 0.024 0.000 0.857 685 M CB 4.949 37.551 32.600 0.003 0.000 1.738 685 M HN 0.039 8.349 8.290 0.033 0.000 0.461 686 E N 1.691 121.917 120.200 0.045 0.000 2.255 686 E HA 0.156 4.531 4.350 0.041 0.000 0.256 686 E C -0.818 175.809 176.600 0.045 0.000 0.887 686 E CA -0.766 55.663 56.400 0.048 0.000 0.782 686 E CB 1.687 31.422 29.700 0.058 0.000 1.214 686 E HN 0.337 8.612 8.360 0.048 0.114 0.417 687 N N 7.685 126.406 118.700 0.035 0.000 2.721 687 N HA -0.239 4.517 4.740 0.026 0.000 0.249 687 N C -0.368 175.162 175.510 0.034 0.000 1.072 687 N CA 0.750 53.819 53.050 0.032 0.000 0.710 687 N CB -0.180 38.328 38.487 0.035 0.000 0.993 687 N HN 0.648 9.047 8.380 0.031 0.000 0.547 688 G N -4.453 104.364 108.800 0.027 0.000 2.212 688 G HA2 -0.258 3.707 3.960 0.008 0.000 0.255 688 G HA3 -0.258 3.716 3.960 0.023 0.000 0.255 688 G C -1.585 173.334 174.900 0.030 0.000 1.062 688 G CA 0.239 45.352 45.100 0.021 0.000 0.815 688 G HN 0.072 8.358 8.290 0.024 0.018 0.497 689 K N -0.982 119.442 120.400 0.040 0.000 2.578 689 K HA 0.226 4.593 4.320 0.079 0.000 0.250 689 K C -0.885 175.742 176.600 0.045 0.000 0.955 689 K CA -1.472 54.865 56.287 0.083 0.000 0.825 689 K CB 2.473 35.063 32.500 0.150 0.000 1.151 689 K HN -0.420 7.838 8.250 0.036 0.014 0.432 690 S N 5.449 121.080 115.700 -0.115 0.000 2.552 690 S HA -0.189 4.224 4.470 -0.095 0.000 0.289 690 S C 0.237 174.908 174.600 0.118 0.000 1.304 690 S CA 1.538 59.648 58.200 -0.149 0.000 1.063 690 S CB 0.065 62.909 63.200 -0.593 0.000 0.848 690 S HN 0.488 8.617 8.310 -0.302 0.000 0.499 691 K N 3.919 124.375 120.400 0.093 0.000 2.354 691 K HA 0.173 4.594 4.320 0.168 0.000 0.194 691 K C 0.692 177.369 176.600 0.129 0.000 1.045 691 K CA -1.257 55.107 56.287 0.130 0.000 1.026 691 K CB 0.817 33.377 32.500 0.099 0.000 0.866 691 K HN -0.148 8.128 8.250 0.043 0.000 0.530 692 G N -1.061 107.803 108.800 0.106 0.000 2.143 692 G HA2 -0.344 3.747 3.960 0.099 0.000 0.249 692 G HA3 -0.344 3.682 3.960 0.111 0.000 0.249 692 G C -1.373 173.549 174.900 0.036 0.000 0.981 692 G CA 0.444 45.600 45.100 0.092 0.000 0.665 692 G HN 0.512 8.849 8.290 0.078 0.000 0.528 693 C N -1.852 117.453 119.300 0.008 0.000 2.441 693 C HA 0.799 5.311 4.460 -0.126 -0.128 0.318 693 C C -1.160 173.696 174.990 -0.224 0.000 1.222 693 C CA -2.693 56.263 59.018 -0.104 0.000 1.474 693 C CB 2.384 30.124 27.740 0.000 0.000 2.125 693 C HN -0.475 7.724 8.230 0.029 0.048 0.479 694 G N 1.554 110.115 108.800 -0.398 0.000 3.022 694 G HA2 0.858 4.631 3.960 -0.311 0.000 0.284 694 G HA3 0.858 4.743 3.960 -0.228 -0.063 0.284 694 G C -2.938 171.590 174.900 -0.620 0.000 1.375 694 G CA -0.926 43.941 45.100 -0.387 0.000 0.902 694 G HN -0.284 7.745 8.290 -0.436 0.000 0.538 695 V N -5.697 113.923 119.914 -0.490 0.000 3.049 695 V HA 0.651 4.601 4.120 -0.461 -0.107 0.309 695 V C -2.101 173.643 176.094 -0.583 0.000 1.148 695 V CA -2.255 59.757 62.300 -0.480 0.000 0.990 695 V CB 3.704 35.355 31.823 -0.288 0.000 1.039 695 V HN -0.417 7.514 8.190 -0.431 0.000 0.430 696 V N 1.364 120.966 119.914 -0.519 0.000 2.569 696 V HA 0.571 4.518 4.120 -0.636 -0.208 0.301 696 V C -1.502 174.329 176.094 -0.438 0.000 1.044 696 V CA -0.903 61.031 62.300 -0.610 0.000 0.874 696 V CB 4.124 35.410 31.823 -0.894 0.000 1.002 696 V HN -0.275 7.693 8.190 -0.370 0.000 0.424 697 K N 5.598 125.760 120.400 -0.397 0.000 2.182 697 K HA 0.442 4.881 4.320 -0.014 -0.127 0.262 697 K C -1.657 174.734 176.600 -0.348 0.000 0.957 697 K CA -1.757 54.431 56.287 -0.166 0.000 0.842 697 K CB 3.130 35.674 32.500 0.073 0.000 1.099 697 K HN 0.490 8.489 8.250 -0.419 0.000 0.438 698 F N 2.509 122.493 119.950 0.056 0.000 2.613 698 F HA 0.525 5.259 4.527 0.088 -0.155 0.342 698 F C 1.075 176.897 175.800 0.037 0.000 1.066 698 F CA -1.991 56.049 58.000 0.067 0.000 1.002 698 F CB 3.138 42.186 39.000 0.079 0.000 1.319 698 F HN -0.108 8.371 8.300 0.299 0.000 0.495 699 E N -0.321 120.019 120.200 0.234 0.000 2.076 699 E HA -0.228 4.149 4.350 0.044 0.000 0.190 699 E C -0.391 176.270 176.600 0.102 0.000 0.979 699 E CA 1.962 58.420 56.400 0.095 0.000 0.807 699 E CB 0.504 30.225 29.700 0.034 0.000 0.761 699 E HN 0.557 9.111 8.360 0.323 0.000 0.454 700 S N -3.233 112.543 115.700 0.127 0.000 2.549 700 S HA 0.411 4.919 4.470 0.062 0.000 0.297 700 S C -1.684 172.962 174.600 0.077 0.000 1.115 700 S CA -2.403 55.843 58.200 0.078 0.000 1.059 700 S CB 1.927 65.157 63.200 0.050 0.000 1.046 700 S HN -0.532 7.881 8.310 0.173 0.000 0.506 701 P HA -0.102 4.466 4.420 0.072 -0.105 0.219 701 P C 0.870 178.178 177.300 0.012 0.000 1.150 701 P CA 1.990 65.118 63.100 0.046 0.000 0.814 701 P CB 0.314 32.036 31.700 0.038 0.000 0.787 702 E N -1.421 118.778 120.200 -0.002 0.000 2.077 702 E HA -0.310 4.030 4.350 -0.017 0.000 0.193 702 E C 2.067 178.624 176.600 -0.072 0.000 0.989 702 E CA 2.908 59.294 56.400 -0.024 0.000 0.800 702 E CB -1.606 28.085 29.700 -0.015 0.000 0.746 702 E HN 0.430 8.776 8.360 0.009 0.019 0.452 703 V N 0.786 120.636 119.914 -0.108 0.000 2.219 703 V HA -0.485 3.516 4.120 -0.200 0.000 0.248 703 V C 1.995 177.841 176.094 -0.414 0.000 1.053 703 V CA 3.607 65.753 62.300 -0.258 0.000 1.009 703 V CB -0.516 31.124 31.823 -0.304 0.000 0.636 703 V HN -0.311 7.844 8.190 -0.059 0.000 0.445 704 A N -0.960 121.615 122.820 -0.408 0.000 1.881 704 A HA -0.526 3.474 4.320 -0.532 0.000 0.219 704 A C 1.960 179.479 177.584 -0.107 0.000 1.215 704 A CA 3.394 55.275 52.037 -0.260 0.000 0.648 704 A CB -0.951 18.091 19.000 0.070 0.000 0.832 704 A HN -0.607 7.390 8.150 -0.255 0.000 0.455 705 E N -3.002 117.167 120.200 -0.052 0.000 2.208 705 E HA -0.456 3.902 4.350 0.013 0.000 0.202 705 E C 2.548 179.131 176.600 -0.029 0.000 1.014 705 E CA 3.027 59.417 56.400 -0.017 0.000 0.819 705 E CB -0.224 29.468 29.700 -0.012 0.000 0.735 705 E HN -0.573 7.760 8.360 -0.045 0.000 0.469 706 R N -1.441 119.013 120.500 -0.077 0.000 2.052 706 R HA -0.137 4.180 4.340 -0.038 0.000 0.224 706 R C 1.910 178.179 176.300 -0.052 0.000 1.149 706 R CA 2.511 58.570 56.100 -0.068 0.000 0.962 706 R CB 0.126 30.371 30.300 -0.092 0.000 0.856 706 R HN 0.002 8.034 8.270 -0.123 0.165 0.433 707 A N -0.253 122.505 122.820 -0.104 0.000 2.009 707 A HA -0.352 3.968 4.320 -0.001 0.000 0.222 707 A C 1.853 179.523 177.584 0.144 0.000 1.175 707 A CA 3.027 55.078 52.037 0.023 0.000 0.651 707 A CB -1.117 17.933 19.000 0.083 0.000 0.815 707 A HN 0.193 8.202 8.150 -0.234 0.000 0.459 708 C N -1.599 117.774 119.300 0.122 0.000 2.418 708 C HA -0.398 4.200 4.460 0.230 0.000 0.280 708 C C 1.739 176.783 174.990 0.089 0.000 1.223 708 C CA 3.948 63.052 59.018 0.144 0.000 1.736 708 C CB -1.443 26.358 27.740 0.101 0.000 2.056 708 C HN 0.090 8.319 8.230 0.058 0.036 0.459 709 R N -1.188 119.339 120.500 0.044 0.000 2.075 709 R HA -0.245 4.112 4.340 0.028 0.000 0.232 709 R C 2.290 178.591 176.300 0.003 0.000 1.126 709 R CA 2.562 58.675 56.100 0.022 0.000 0.963 709 R CB -0.445 29.860 30.300 0.009 0.000 0.858 709 R HN -0.532 7.758 8.270 0.034 0.000 0.435 710 M N -2.978 116.616 119.600 -0.010 0.000 2.202 710 M HA -0.392 4.066 4.480 -0.036 0.000 0.262 710 M C 0.782 177.039 176.300 -0.071 0.000 1.063 710 M CA 3.560 58.836 55.300 -0.040 0.000 1.097 710 M CB 0.430 33.000 32.600 -0.050 0.000 1.382 710 M HN -0.155 8.133 8.290 -0.003 0.000 0.413 711 M N -8.224 111.336 119.600 -0.066 0.000 2.367 711 M HA 0.119 4.500 4.480 -0.166 0.000 0.256 711 M C -0.393 175.894 176.300 -0.022 0.000 1.091 711 M CA -2.561 52.668 55.300 -0.119 0.000 1.049 711 M CB 0.579 33.018 32.600 -0.268 0.000 1.406 711 M HN -0.527 7.638 8.290 -0.008 0.121 0.498 712 N N 1.201 119.914 118.700 0.022 0.000 2.394 712 N HA -0.302 4.474 4.740 0.060 0.000 0.277 712 N C 1.152 176.668 175.510 0.009 0.000 1.346 712 N CA 1.977 55.048 53.050 0.035 0.000 0.910 712 N CB -0.619 37.892 38.487 0.038 0.000 1.201 712 N HN -0.119 8.060 8.380 0.025 0.216 0.488 713 G N 5.057 113.863 108.800 0.009 0.000 2.137 713 G HA2 -0.420 3.621 3.960 -0.002 0.000 0.237 713 G HA3 -0.420 3.538 3.960 -0.004 0.000 0.237 713 G C -0.662 174.223 174.900 -0.025 0.000 1.002 713 G CA 0.152 45.249 45.100 -0.005 0.000 0.702 713 G HN 0.237 8.540 8.290 0.022 0.000 0.515 714 M N 0.645 120.221 119.600 -0.041 0.000 2.538 714 M HA -0.123 4.322 4.480 -0.059 0.000 0.327 714 M C -0.880 175.379 176.300 -0.068 0.000 1.545 714 M CA 0.234 55.495 55.300 -0.066 0.000 1.380 714 M CB -0.114 32.422 32.600 -0.106 0.000 1.657 714 M HN -0.094 8.149 8.290 -0.032 0.027 0.459 715 K N 5.217 125.586 120.400 -0.052 0.000 2.320 715 K HA -0.272 4.021 4.320 -0.046 0.000 0.273 715 K C -0.671 175.892 176.600 -0.062 0.000 1.146 715 K CA 0.513 56.771 56.287 -0.048 0.000 1.144 715 K CB -1.244 31.236 32.500 -0.033 0.000 0.878 715 K HN 0.119 8.343 8.250 -0.044 0.000 0.458 716 L N 6.574 127.745 121.223 -0.086 0.000 2.264 716 L HA 0.109 4.395 4.340 -0.090 0.000 0.289 716 L C 0.398 177.227 176.870 -0.068 0.000 1.044 716 L CA -0.721 54.052 54.840 -0.112 0.000 0.807 716 L CB 0.730 42.644 42.059 -0.242 0.000 1.192 716 L HN 0.566 8.633 8.230 -0.087 0.111 0.425 717 S N 4.778 120.460 115.700 -0.030 0.000 3.486 717 S HA -0.335 4.138 4.470 0.004 0.000 0.371 717 S C 0.401 174.996 174.600 -0.009 0.000 1.001 717 S CA 0.831 59.029 58.200 -0.004 0.000 1.164 717 S CB -0.981 62.230 63.200 0.019 0.000 0.911 717 S HN 1.159 9.455 8.310 -0.024 0.000 0.472 718 G N -3.260 105.530 108.800 -0.017 0.000 2.160 718 G HA2 -0.333 3.618 3.960 -0.015 0.000 0.244 718 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.244 718 G C -0.929 173.961 174.900 -0.018 0.000 1.022 718 G CA 0.384 45.476 45.100 -0.014 0.000 0.741 718 G HN 0.335 8.604 8.290 -0.021 0.008 0.508 719 R N -0.892 119.590 120.500 -0.030 0.000 2.518 719 R HA 0.157 4.484 4.340 -0.021 0.000 0.296 719 R C -1.338 174.935 176.300 -0.044 0.000 1.080 719 R CA -1.491 54.590 56.100 -0.032 0.000 0.922 719 R CB 2.192 32.473 30.300 -0.032 0.000 1.184 719 R HN -0.019 8.134 8.270 -0.039 0.094 0.445 720 E N 4.916 125.099 120.200 -0.029 0.000 2.366 720 E HA -0.139 4.190 4.350 -0.036 0.000 0.266 720 E C -0.824 175.762 176.600 -0.024 0.000 1.015 720 E CA 0.968 57.352 56.400 -0.027 0.000 0.906 720 E CB 0.388 30.080 29.700 -0.013 0.000 0.979 720 E HN 0.255 8.603 8.360 -0.020 0.000 0.443 721 I N -1.005 119.547 120.570 -0.031 0.000 2.566 721 I HA 0.301 4.596 4.170 -0.011 -0.132 0.303 721 I C -1.193 174.940 176.117 0.027 0.000 0.983 721 I CA -1.679 59.613 61.300 -0.014 0.000 1.235 721 I CB 2.631 40.607 38.000 -0.041 0.000 1.386 721 I HN -0.516 7.669 8.210 -0.040 0.000 0.494 722 D N 3.878 124.313 120.400 0.057 0.000 2.473 722 D HA 0.258 4.938 4.640 0.066 0.000 0.226 722 D C -0.992 175.385 176.300 0.127 0.000 1.089 722 D CA -1.404 52.646 54.000 0.083 0.000 0.883 722 D CB 0.659 41.511 40.800 0.086 0.000 1.029 722 D HN -0.305 8.099 8.370 0.057 0.000 0.517 723 V N 3.861 123.853 119.914 0.131 0.000 2.481 723 V HA 0.569 5.029 4.120 0.207 -0.216 0.286 723 V C -0.753 175.435 176.094 0.156 0.000 1.042 723 V CA -0.943 61.467 62.300 0.183 0.000 0.928 723 V CB 1.007 32.971 31.823 0.235 0.000 0.986 723 V HN 0.005 8.256 8.190 0.102 0.000 0.462 724 R N 2.521 123.126 120.500 0.175 0.000 2.716 724 R HA 0.360 4.768 4.340 0.113 0.000 0.271 724 R C -1.626 174.760 176.300 0.144 0.000 1.028 724 R CA -2.210 53.971 56.100 0.136 0.000 0.883 724 R CB 4.906 35.270 30.300 0.107 0.000 1.250 724 R HN -0.267 8.129 8.270 0.210 0.000 0.465 725 I N 0.752 121.385 120.570 0.105 0.000 2.496 725 I HA -0.033 4.211 4.170 0.124 0.000 0.285 725 I C -0.554 175.616 176.117 0.089 0.000 1.080 725 I CA -1.108 60.253 61.300 0.100 0.000 1.404 725 I CB -0.204 37.838 38.000 0.071 0.000 1.403 725 I HN 0.379 8.639 8.210 0.084 0.000 0.539 726 D N 7.681 128.145 120.400 0.106 0.000 2.316 726 D HA 0.002 4.668 4.640 0.042 0.000 0.245 726 D C -0.096 176.235 176.300 0.052 0.000 1.171 726 D CA -0.468 53.580 54.000 0.080 0.000 0.856 726 D CB 0.867 41.747 40.800 0.133 0.000 1.090 726 D HN -0.213 8.233 8.370 0.126 0.000 0.476 727 R N 3.097 123.609 120.500 0.021 0.000 2.223 727 R HA 0.017 4.373 4.340 0.027 0.000 0.198 727 R C 0.042 176.348 176.300 0.011 0.000 0.984 727 R CA 0.015 56.124 56.100 0.017 0.000 1.018 727 R CB 0.692 30.996 30.300 0.006 0.000 0.945 727 R HN 0.232 8.503 8.270 0.003 0.000 0.479 728 N N -0.465 118.235 118.700 -0.000 0.000 3.112 728 N HA 0.143 4.885 4.740 0.003 0.000 0.270 728 N C -1.340 174.178 175.510 0.014 0.000 1.385 728 N CA -0.163 52.886 53.050 -0.002 0.000 0.986 728 N CB 0.021 38.495 38.487 -0.023 0.000 1.261 728 N HN -0.268 8.276 8.380 -0.011 -0.171 0.495 729 A N 0.791 123.631 122.820 0.034 0.000 2.545 729 A HA 0.130 4.491 4.320 0.069 0.000 0.277 729 A C -0.722 176.885 177.584 0.038 0.000 1.301 729 A CA -0.355 51.717 52.037 0.057 0.000 0.935 729 A CB 0.629 19.680 19.000 0.085 0.000 1.093 729 A HN -0.091 8.078 8.150 0.032 0.000 0.519 730 S N -0.348 115.365 115.700 0.021 0.000 2.415 730 S HA 0.041 4.515 4.470 0.007 0.000 0.313 730 S C 0.749 175.352 174.600 0.005 0.000 1.067 730 S CA -0.263 57.943 58.200 0.009 0.000 1.099 730 S CB -0.691 62.512 63.200 0.005 0.000 0.991 730 S HN -0.457 7.781 8.310 0.018 0.083 0.491 731 G N 7.010 115.809 108.800 -0.001 0.000 2.757 731 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.638 731 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.638 731 G C -2.922 171.981 174.900 0.006 0.000 1.344 731 G CA -0.970 44.127 45.100 -0.005 0.000 0.855 731 G HN -0.405 7.881 8.290 -0.005 0.000 0.537 732 P HA 0.087 4.523 4.420 0.026 0.000 0.271 732 P C -1.011 176.303 177.300 0.024 0.000 1.216 732 P CA -0.631 62.479 63.100 0.017 0.000 0.776 732 P CB 0.774 32.478 31.700 0.007 0.000 0.881 733 S N 4.090 119.815 115.700 0.042 0.000 2.426 733 S HA 0.180 4.662 4.470 0.020 0.000 0.236 733 S C -0.786 173.838 174.600 0.040 0.000 1.368 733 S CA -0.478 57.744 58.200 0.036 0.000 1.154 733 S CB -1.033 62.194 63.200 0.044 0.000 1.037 733 S HN 0.089 8.433 8.310 0.058 0.000 0.481 734 S N 4.775 120.491 115.700 0.027 0.000 2.570 734 S HA 0.152 4.641 4.470 0.031 0.000 0.286 734 S C 0.444 175.055 174.600 0.018 0.000 1.143 734 S CA 0.370 58.586 58.200 0.027 0.000 0.921 734 S CB 1.344 64.564 63.200 0.033 0.000 1.108 734 S HN -0.041 8.280 8.310 0.019 0.000 0.456 735 G N 0.000 108.810 108.800 0.016 0.000 5.446 735 G HA2 0.000 nan 3.960 nan 0.000 0.244 735 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 735 G CA 0.000 45.107 45.100 0.011 0.000 0.502 735 G HN 0.000 8.302 8.290 0.019 0.000 0.925