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 3n1g_1_C DATA FIRST_RESID 710 DATA SEQUENCE ERPVAGPYIT FTDAVNETTI MLKWMYIPAS NNNTPIHGFY IYYRPTDSDN DATA SEQUENCE DSDYKKDMVE GDKYWHSISH LQPETSYDIK MQCFNEGGES EFSNVMICET DATA SEQUENCE KARK 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 710 E HA 0.000 nan 4.350 nan 0.000 0.291 710 E C 0.000 176.588 176.600 -0.020 0.000 1.382 710 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 710 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 711 R N 3.611 124.102 120.500 -0.014 0.000 2.538 711 R HA 0.287 4.628 4.340 0.002 0.000 0.282 711 R C -2.195 174.099 176.300 -0.010 0.000 1.009 711 R CA -1.027 55.063 56.100 -0.018 0.000 1.063 711 R CB -0.487 29.809 30.300 -0.007 0.000 0.945 711 R HN -0.024 nan 8.270 nan 0.000 0.414 712 P HA -0.044 nan 4.420 nan 0.000 0.276 712 P C 0.005 177.319 177.300 0.024 0.000 1.230 712 P CA -0.405 62.706 63.100 0.019 0.000 0.776 712 P CB 1.789 33.487 31.700 -0.004 0.000 0.888 713 V N 3.129 123.072 119.914 0.048 0.000 2.599 713 V HA 0.285 4.406 4.120 0.002 0.000 0.237 713 V C 0.830 176.963 176.094 0.064 0.000 1.081 713 V CA 1.023 63.345 62.300 0.037 0.000 1.107 713 V CB -0.427 31.413 31.823 0.029 0.000 0.808 713 V HN 0.598 nan 8.190 nan 0.000 0.486 714 A N 0.861 123.742 122.820 0.102 0.000 2.488 714 A HA 0.589 4.910 4.320 0.002 0.000 0.249 714 A C 0.568 178.288 177.584 0.227 0.000 1.083 714 A CA 0.528 52.650 52.037 0.141 0.000 0.768 714 A CB -0.353 18.724 19.000 0.128 0.000 1.017 714 A HN 0.833 nan 8.150 nan 0.000 0.496 715 G N 1.809 110.732 108.800 0.205 0.000 2.511 715 G HA2 0.635 4.596 3.960 0.002 0.000 0.316 715 G HA3 0.635 4.596 3.960 0.002 0.000 0.316 715 G C -2.790 172.309 174.900 0.332 0.000 1.210 715 G CA -1.551 43.674 45.100 0.209 0.000 0.969 715 G HN 0.569 nan 8.290 nan 0.000 0.492 716 P HA 0.205 nan 4.420 nan 0.000 0.272 716 P C -1.405 176.087 177.300 0.321 0.000 1.240 716 P CA -0.198 63.097 63.100 0.325 0.000 0.791 716 P CB 0.457 32.140 31.700 -0.029 0.000 0.978 717 Y N 0.678 121.121 120.300 0.238 0.000 2.350 717 Y HA 0.504 5.055 4.550 0.001 0.000 0.338 717 Y C -0.571 175.477 175.900 0.246 0.000 0.961 717 Y CA -0.972 57.247 58.100 0.198 0.000 1.100 717 Y CB 0.823 39.383 38.460 0.167 0.000 1.179 717 Y HN 0.160 nan 8.280 nan 0.000 0.454 718 I N 6.287 126.658 120.570 -0.332 0.000 2.379 718 I HA 0.090 4.261 4.170 0.002 0.000 0.290 718 I C 0.937 176.851 176.117 -0.338 0.000 1.063 718 I CA 0.217 61.428 61.300 -0.147 0.000 1.351 718 I CB 1.265 39.224 38.000 -0.068 0.000 1.410 718 I HN 0.855 nan 8.210 nan 0.000 0.505 719 T N 2.921 117.507 114.554 0.053 0.000 3.037 719 T HA 0.182 4.533 4.350 0.002 0.000 0.251 719 T C 0.026 174.878 174.700 0.254 0.000 1.079 719 T CA 0.076 62.280 62.100 0.174 0.000 1.067 719 T CB 0.123 69.163 68.868 0.286 0.000 0.948 719 T HN 0.368 nan 8.240 nan 0.000 0.496 720 F N 2.097 122.083 119.950 0.059 0.000 2.622 720 F HA 0.494 5.022 4.527 0.002 0.000 0.318 720 F C -1.541 174.301 175.800 0.069 0.000 1.135 720 F CA -0.575 57.461 58.000 0.058 0.000 1.015 720 F CB 1.731 40.764 39.000 0.056 0.000 1.275 720 F HN 0.159 nan 8.300 nan 0.000 0.457 721 T N 1.941 116.104 114.554 -0.652 0.000 2.916 721 T HA 0.683 5.034 4.350 0.002 0.000 0.298 721 T C -1.802 172.407 174.700 -0.817 0.000 1.031 721 T CA -0.562 61.229 62.100 -0.516 0.000 0.993 721 T CB 2.006 70.764 68.868 -0.183 0.000 1.045 721 T HN 0.613 nan 8.240 nan 0.000 0.454 722 D N 0.741 120.845 120.400 -0.494 0.000 2.803 722 D HA 0.567 5.208 4.640 0.002 0.000 0.218 722 D C -0.424 175.836 176.300 -0.068 0.000 1.245 722 D CA -0.311 53.521 54.000 -0.281 0.000 0.821 722 D CB 2.161 42.840 40.800 -0.201 0.000 1.626 722 D HN 0.960 nan 8.370 nan 0.000 0.487 723 A N 1.339 124.133 122.820 -0.043 0.000 2.498 723 A HA 0.394 4.715 4.320 0.002 0.000 0.239 723 A C 1.433 179.019 177.584 0.004 0.000 1.068 723 A CA 0.429 52.456 52.037 -0.016 0.000 0.766 723 A CB 0.348 19.344 19.000 -0.006 0.000 1.003 723 A HN 0.838 nan 8.150 nan 0.000 0.497 724 V N -0.147 119.763 119.914 -0.006 0.000 3.379 724 V HA 0.264 4.385 4.120 0.002 0.000 0.249 724 V C 0.353 176.440 176.094 -0.012 0.000 1.184 724 V CA 1.233 63.531 62.300 -0.003 0.000 1.106 724 V CB -1.117 30.700 31.823 -0.010 0.000 0.826 724 V HN 1.105 nan 8.190 nan 0.000 0.465 725 N N -0.038 118.650 118.700 -0.020 0.000 3.517 725 N HA 0.136 4.878 4.740 0.002 0.000 0.329 725 N C 0.701 176.204 175.510 -0.012 0.000 1.569 725 N CA 0.027 53.068 53.050 -0.015 0.000 0.852 725 N CB -0.124 38.351 38.487 -0.019 0.000 1.955 725 N HN 0.098 nan 8.380 nan 0.000 0.555 726 E N -0.818 119.379 120.200 -0.005 0.000 2.418 726 E HA -0.070 4.281 4.350 0.002 0.000 0.197 726 E C 0.157 176.763 176.600 0.010 0.000 1.026 726 E CA 1.765 58.171 56.400 0.009 0.000 0.862 726 E CB -0.421 29.288 29.700 0.015 0.000 0.799 726 E HN 0.755 nan 8.360 nan 0.000 0.518 727 T N -2.742 111.799 114.554 -0.021 0.000 3.111 727 T HA 0.230 4.581 4.350 0.002 0.000 0.284 727 T C 0.176 174.805 174.700 -0.120 0.000 0.983 727 T CA -0.390 61.684 62.100 -0.042 0.000 0.900 727 T CB 0.468 69.317 68.868 -0.032 0.000 1.132 727 T HN -0.044 nan 8.240 nan 0.000 0.531 728 T N 2.001 116.486 114.554 -0.116 0.000 2.916 728 T HA 0.688 5.039 4.350 0.002 0.000 0.298 728 T C -1.064 173.559 174.700 -0.127 0.000 1.031 728 T CA -0.529 61.476 62.100 -0.158 0.000 0.993 728 T CB 1.854 70.640 68.868 -0.136 0.000 1.045 728 T HN 0.256 nan 8.240 nan 0.000 0.454 729 I N 2.745 123.216 120.570 -0.165 0.000 2.498 729 I HA 0.472 4.643 4.170 0.002 0.000 0.290 729 I C -0.375 175.704 176.117 -0.063 0.000 1.032 729 I CA -0.806 60.431 61.300 -0.105 0.000 1.073 729 I CB 2.161 40.084 38.000 -0.130 0.000 1.251 729 I HN 0.395 nan 8.210 nan 0.000 0.426 730 M N 7.548 127.165 119.600 0.028 0.000 2.318 730 M HA 0.626 5.108 4.480 0.002 0.000 0.347 730 M C -1.381 175.050 176.300 0.218 0.000 1.175 730 M CA -0.661 54.721 55.300 0.138 0.000 1.075 730 M CB 1.507 34.214 32.600 0.179 0.000 1.614 730 M HN 0.587 nan 8.290 nan 0.000 0.456 731 L N 1.894 123.309 121.223 0.320 0.000 2.350 731 L HA 0.774 5.115 4.340 0.002 0.000 0.260 731 L C -1.609 175.558 176.870 0.494 0.000 1.015 731 L CA -0.992 54.084 54.840 0.393 0.000 0.821 731 L CB 2.207 44.475 42.059 0.349 0.000 1.370 731 L HN 0.628 nan 8.230 nan 0.000 0.416 732 K N 1.098 121.785 120.400 0.479 0.000 2.426 732 K HA 0.691 5.012 4.320 0.002 0.000 0.251 732 K C -1.926 174.918 176.600 0.406 0.000 0.941 732 K CA -0.518 55.966 56.287 0.329 0.000 0.808 732 K CB 2.397 35.039 32.500 0.237 0.000 1.265 732 K HN 0.809 nan 8.250 nan 0.000 0.432 733 W N 0.608 122.024 121.300 0.195 0.000 3.083 733 W HA 0.607 5.268 4.660 0.001 0.000 0.333 733 W C -1.478 175.137 176.519 0.159 0.000 1.217 733 W CA -1.052 56.364 57.345 0.118 0.000 1.170 733 W CB 0.844 30.295 29.460 -0.014 0.000 1.437 733 W HN 0.094 nan 8.180 nan 0.000 0.557 734 M N 3.229 123.082 119.600 0.421 0.000 2.294 734 M HA 0.381 4.862 4.480 0.002 0.000 0.335 734 M C -1.760 174.819 176.300 0.464 0.000 1.079 734 M CA -0.899 54.595 55.300 0.323 0.000 0.982 734 M CB 1.267 34.021 32.600 0.257 0.000 1.651 734 M HN 0.695 nan 8.290 nan 0.000 0.437 735 Y N 3.373 123.836 120.300 0.273 0.000 2.396 735 Y HA 0.583 5.134 4.550 0.002 0.000 0.332 735 Y C -1.567 174.452 175.900 0.198 0.000 1.034 735 Y CA -0.903 57.363 58.100 0.277 0.000 1.057 735 Y CB 1.327 40.033 38.460 0.411 0.000 1.220 735 Y HN 0.662 nan 8.280 nan 0.000 0.440 736 I N 9.554 129.772 120.570 -0.586 0.000 2.330 736 I HA 0.294 4.465 4.170 0.002 0.000 0.286 736 I C -1.859 173.838 176.117 -0.700 0.000 1.025 736 I CA -2.106 58.927 61.300 -0.444 0.000 1.197 736 I CB 1.645 39.512 38.000 -0.221 0.000 1.358 736 I HN 0.537 nan 8.210 nan 0.000 0.467 737 P HA -0.202 nan 4.420 nan 0.000 0.216 737 P C 1.510 178.728 177.300 -0.137 0.000 1.150 737 P CA 1.075 64.055 63.100 -0.200 0.000 0.843 737 P CB 0.303 32.003 31.700 -0.001 0.000 0.787 738 A N 0.172 122.916 122.820 -0.126 0.000 2.076 738 A HA -0.185 4.136 4.320 0.002 0.000 0.220 738 A C 2.240 179.778 177.584 -0.076 0.000 1.160 738 A CA 2.005 53.996 52.037 -0.077 0.000 0.653 738 A CB -1.553 17.409 19.000 -0.064 0.000 0.801 738 A HN 0.368 nan 8.150 nan 0.000 0.455 739 S N -0.873 114.752 115.700 -0.126 0.000 2.555 739 S HA 0.007 4.478 4.470 0.002 0.000 0.230 739 S C 0.985 175.575 174.600 -0.018 0.000 0.978 739 S CA 0.897 59.050 58.200 -0.078 0.000 0.934 739 S CB -0.214 62.922 63.200 -0.108 0.000 0.766 739 S HN 0.521 nan 8.310 nan 0.000 0.533 740 N N 1.610 120.307 118.700 -0.004 0.000 2.238 740 N HA 0.195 4.936 4.740 0.002 0.000 0.235 740 N C -0.841 174.683 175.510 0.023 0.000 1.209 740 N CA -0.050 53.026 53.050 0.044 0.000 0.879 740 N CB 0.383 38.944 38.487 0.122 0.000 1.136 740 N HN 0.243 nan 8.380 nan 0.000 0.517 741 N N 1.521 120.223 118.700 0.003 0.000 2.815 741 N HA -0.180 4.561 4.740 0.002 0.000 0.248 741 N C -0.570 174.941 175.510 0.001 0.000 1.110 741 N CA 0.425 53.475 53.050 -0.000 0.000 0.699 741 N CB -1.793 36.696 38.487 0.003 0.000 1.040 741 N HN 0.329 nan 8.380 nan 0.000 0.555 742 N N -2.176 116.525 118.700 0.000 0.000 2.741 742 N HA -0.199 4.542 4.740 0.002 0.000 0.251 742 N C -0.207 175.311 175.510 0.012 0.000 1.112 742 N CA 1.633 54.687 53.050 0.006 0.000 0.750 742 N CB -1.151 37.336 38.487 -0.000 0.000 1.119 742 N HN 0.601 nan 8.380 nan 0.000 0.561 743 T N 2.271 116.834 114.554 0.016 0.000 2.908 743 T HA 0.133 4.484 4.350 0.002 0.000 0.301 743 T C -1.891 172.798 174.700 -0.019 0.000 1.019 743 T CA -0.730 61.369 62.100 -0.002 0.000 1.152 743 T CB 0.692 69.557 68.868 -0.005 0.000 0.966 743 T HN 0.083 nan 8.240 nan 0.000 0.540 744 P HA 0.204 nan 4.420 nan 0.000 0.268 744 P C -0.793 176.372 177.300 -0.225 0.000 1.208 744 P CA -0.295 62.752 63.100 -0.090 0.000 0.777 744 P CB 0.441 32.105 31.700 -0.060 0.000 0.875 745 I N 2.993 123.399 120.570 -0.273 0.000 2.466 745 I HA 0.131 4.302 4.170 0.002 0.000 0.289 745 I C 1.491 177.281 176.117 -0.545 0.000 1.026 745 I CA -0.721 60.261 61.300 -0.529 0.000 1.078 745 I CB 1.333 38.998 38.000 -0.558 0.000 1.249 745 I HN 0.410 nan 8.210 nan 0.000 0.429 746 H N 4.189 122.827 119.070 -0.720 0.000 2.470 746 H HA 0.291 4.848 4.556 0.002 0.000 0.289 746 H C 1.190 176.004 175.328 -0.858 0.000 1.033 746 H CA 0.698 56.351 56.048 -0.659 0.000 1.331 746 H CB 0.666 30.152 29.762 -0.460 0.000 1.414 746 H HN 0.770 nan 8.280 nan 0.000 0.545 747 G N -1.119 106.867 108.800 -1.357 0.000 2.323 747 G HA2 0.335 4.296 3.960 0.002 0.000 0.291 747 G HA3 0.335 4.296 3.960 0.002 0.000 0.291 747 G C -1.734 172.323 174.900 -1.405 0.000 1.278 747 G CA -0.943 43.503 45.100 -1.089 0.000 0.860 747 G HN 0.040 nan 8.290 nan 0.000 0.504 748 F N -0.376 119.371 119.950 -0.338 0.000 2.546 748 F HA 0.675 5.203 4.527 0.002 0.000 0.320 748 F C -0.551 175.154 175.800 -0.159 0.000 1.076 748 F CA -0.750 57.077 58.000 -0.288 0.000 0.928 748 F CB 2.129 40.861 39.000 -0.446 0.000 1.189 748 F HN 0.371 nan 8.300 nan 0.000 0.465 749 Y N 2.379 122.808 120.300 0.216 0.000 2.328 749 Y HA 0.557 5.108 4.550 0.002 0.000 0.337 749 Y C -0.522 175.321 175.900 -0.095 0.000 1.008 749 Y CA -0.939 57.136 58.100 -0.042 0.000 1.129 749 Y CB 1.266 39.642 38.460 -0.140 0.000 1.185 749 Y HN 0.287 nan 8.280 nan 0.000 0.476 750 I N 4.443 125.005 120.570 -0.013 0.000 2.355 750 I HA 0.221 4.392 4.170 0.002 0.000 0.288 750 I C -0.917 175.255 176.117 0.093 0.000 0.999 750 I CA -0.678 60.659 61.300 0.062 0.000 1.163 750 I CB 0.251 38.288 38.000 0.061 0.000 1.316 750 I HN 0.418 nan 8.210 nan 0.000 0.454 751 Y N 6.664 127.085 120.300 0.202 0.000 2.334 751 Y HA 0.595 5.146 4.550 0.002 0.000 0.328 751 Y C -0.446 175.701 175.900 0.412 0.000 1.130 751 Y CA -0.544 57.656 58.100 0.166 0.000 1.163 751 Y CB 1.152 39.551 38.460 -0.102 0.000 1.207 751 Y HN 0.501 nan 8.280 nan 0.000 0.471 752 Y N 0.067 120.654 120.300 0.479 0.000 2.513 752 Y HA 0.775 5.326 4.550 0.002 0.000 0.340 752 Y C -1.067 174.982 175.900 0.248 0.000 1.055 752 Y CA -1.613 56.710 58.100 0.373 0.000 1.020 752 Y CB 1.568 40.132 38.460 0.175 0.000 1.301 752 Y HN 0.596 nan 8.280 nan 0.000 0.453 753 R N 3.120 123.718 120.500 0.163 0.000 2.651 753 R HA 0.589 4.930 4.340 0.002 0.000 0.278 753 R C -3.412 172.867 176.300 -0.035 0.000 1.010 753 R CA -2.140 53.863 56.100 -0.161 0.000 0.896 753 R CB 2.647 32.395 30.300 -0.920 0.000 1.211 753 R HN 0.460 nan 8.270 nan 0.000 0.456 754 P HA 0.040 nan 4.420 nan 0.000 0.265 754 P C 0.010 177.147 177.300 -0.272 0.000 1.193 754 P CA 0.096 62.966 63.100 -0.383 0.000 0.765 754 P CB 0.837 32.363 31.700 -0.289 0.000 0.823 755 T N 0.456 114.849 114.554 -0.268 0.000 2.881 755 T HA -0.124 4.228 4.350 0.002 0.000 0.270 755 T C 1.022 175.641 174.700 -0.134 0.000 1.068 755 T CA 1.357 63.361 62.100 -0.161 0.000 1.131 755 T CB -0.584 68.211 68.868 -0.122 0.000 0.871 755 T HN 0.452 nan 8.240 nan 0.000 0.479 756 D N 1.286 121.599 120.400 -0.145 0.000 2.263 756 D HA 0.002 4.643 4.640 0.002 0.000 0.208 756 D C 1.080 177.321 176.300 -0.099 0.000 0.971 756 D CA 0.581 54.516 54.000 -0.108 0.000 0.867 756 D CB -0.138 40.600 40.800 -0.103 0.000 0.929 756 D HN 0.310 nan 8.370 nan 0.000 0.492 757 S N 0.205 115.831 115.700 -0.124 0.000 2.499 757 S HA 0.130 4.601 4.470 0.002 0.000 0.279 757 S C 0.057 174.588 174.600 -0.115 0.000 1.219 757 S CA -0.683 57.448 58.200 -0.115 0.000 1.062 757 S CB 0.984 64.102 63.200 -0.136 0.000 0.978 757 S HN -0.146 nan 8.310 nan 0.000 0.489 758 D N 2.550 122.903 120.400 -0.079 0.000 2.402 758 D HA 0.166 4.807 4.640 0.002 0.000 0.216 758 D C -0.359 175.915 176.300 -0.043 0.000 1.128 758 D CA 0.027 53.992 54.000 -0.058 0.000 0.833 758 D CB -0.012 40.766 40.800 -0.037 0.000 0.971 758 D HN 0.441 nan 8.370 nan 0.000 0.503 759 N N 1.370 120.036 118.700 -0.057 0.000 2.414 759 N HA 0.012 4.753 4.740 0.002 0.000 0.256 759 N C 0.304 175.807 175.510 -0.011 0.000 1.029 759 N CA -0.118 52.914 53.050 -0.030 0.000 0.948 759 N CB 1.217 39.684 38.487 -0.034 0.000 1.102 759 N HN -0.244 nan 8.380 nan 0.000 0.496 760 D N 0.845 121.272 120.400 0.045 0.000 2.378 760 D HA -0.103 4.539 4.640 0.002 0.000 0.222 760 D C 1.365 177.764 176.300 0.165 0.000 0.980 760 D CA 0.720 54.810 54.000 0.149 0.000 0.907 760 D CB 0.118 40.962 40.800 0.074 0.000 0.899 760 D HN 0.634 nan 8.370 nan 0.000 0.527 761 S N -0.664 115.080 115.700 0.074 0.000 2.562 761 S HA -0.033 4.438 4.470 0.002 0.000 0.221 761 S C 1.071 175.701 174.600 0.050 0.000 0.975 761 S CA 0.091 58.328 58.200 0.061 0.000 0.918 761 S CB 0.259 63.474 63.200 0.024 0.000 0.772 761 S HN -0.084 nan 8.310 nan 0.000 0.531 762 D N 0.616 121.021 120.400 0.008 0.000 2.328 762 D HA 0.200 4.841 4.640 0.002 0.000 0.221 762 D C -0.780 175.464 176.300 -0.093 0.000 1.072 762 D CA -0.022 53.942 54.000 -0.060 0.000 0.850 762 D CB -0.164 40.565 40.800 -0.118 0.000 0.922 762 D HN 0.474 nan 8.370 nan 0.000 0.516 763 Y N 1.411 121.691 120.300 -0.033 0.000 2.359 763 Y HA 0.140 4.691 4.550 0.002 0.000 0.334 763 Y C 1.194 177.029 175.900 -0.109 0.000 1.058 763 Y CA -0.025 58.054 58.100 -0.035 0.000 1.244 763 Y CB 0.797 39.287 38.460 0.051 0.000 1.187 763 Y HN -0.418 nan 8.280 nan 0.000 0.510 764 K N 3.054 123.343 120.400 -0.186 0.000 2.098 764 K HA 0.369 4.690 4.320 0.002 0.000 0.257 764 K C -0.615 175.678 176.600 -0.512 0.000 0.999 764 K CA -0.915 55.135 56.287 -0.395 0.000 0.924 764 K CB 0.989 33.141 32.500 -0.581 0.000 1.028 764 K HN 0.460 nan 8.250 nan 0.000 0.466 765 K N 1.479 121.647 120.400 -0.387 0.000 2.397 765 K HA 0.222 4.543 4.320 0.002 0.000 0.253 765 K C -1.487 175.025 176.600 -0.147 0.000 0.932 765 K CA -0.632 55.405 56.287 -0.416 0.000 0.795 765 K CB 1.374 33.523 32.500 -0.585 0.000 1.159 765 K HN 0.438 nan 8.250 nan 0.000 0.424 766 D N 2.152 122.550 120.400 -0.003 0.000 2.272 766 D HA 0.352 4.993 4.640 0.002 0.000 0.247 766 D C -0.761 175.567 176.300 0.046 0.000 0.990 766 D CA -0.316 53.736 54.000 0.087 0.000 0.931 766 D CB 1.375 42.285 40.800 0.184 0.000 1.195 766 D HN 0.310 nan 8.370 nan 0.000 0.477 767 M N 2.181 121.808 119.600 0.046 0.000 2.259 767 M HA 0.435 4.916 4.480 0.002 0.000 0.304 767 M C -1.553 174.739 176.300 -0.014 0.000 1.019 767 M CA -0.914 54.436 55.300 0.083 0.000 0.922 767 M CB 1.404 34.096 32.600 0.152 0.000 1.600 767 M HN 0.301 nan 8.290 nan 0.000 0.433 768 V N 2.081 121.986 119.914 -0.014 0.000 2.914 768 V HA 0.680 4.801 4.120 0.002 0.000 0.314 768 V C -0.167 175.953 176.094 0.043 0.000 1.084 768 V CA -0.888 61.418 62.300 0.009 0.000 0.963 768 V CB 1.891 33.738 31.823 0.040 0.000 1.025 768 V HN 0.771 nan 8.190 nan 0.000 0.432 769 E N 2.182 122.404 120.200 0.037 0.000 2.392 769 E HA 0.272 4.624 4.350 0.002 0.000 0.256 769 E C 1.333 177.919 176.600 -0.022 0.000 1.145 769 E CA 0.417 56.803 56.400 -0.023 0.000 0.929 769 E CB 1.168 30.862 29.700 -0.009 0.000 0.998 769 E HN 1.020 nan 8.360 nan 0.000 0.442 770 G N 1.027 109.727 108.800 -0.167 0.000 2.559 770 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 770 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 770 G C 0.685 175.639 174.900 0.090 0.000 1.126 770 G CA 0.848 45.792 45.100 -0.258 0.000 0.778 770 G HN 0.482 nan 8.290 nan 0.000 0.543 771 D N -0.509 119.974 120.400 0.137 0.000 2.349 771 D HA 0.066 4.707 4.640 0.002 0.000 0.214 771 D C 0.689 177.131 176.300 0.236 0.000 1.063 771 D CA -0.032 54.079 54.000 0.184 0.000 0.847 771 D CB 0.136 40.998 40.800 0.103 0.000 0.933 771 D HN -0.061 nan 8.370 nan 0.000 0.513 772 K N 0.662 121.236 120.400 0.289 0.000 2.218 772 K HA 0.130 4.451 4.320 0.002 0.000 0.276 772 K C 0.156 176.749 176.600 -0.011 0.000 1.022 772 K CA -0.475 55.872 56.287 0.101 0.000 0.946 772 K CB 0.902 33.461 32.500 0.098 0.000 1.000 772 K HN 0.316 nan 8.250 nan 0.000 0.468 773 Y N -0.483 119.503 120.300 -0.524 0.000 2.527 773 Y HA 0.306 4.857 4.550 0.002 0.000 0.247 773 Y C -0.408 174.638 175.900 -1.423 0.000 1.138 773 Y CA -0.967 56.469 58.100 -1.105 0.000 1.228 773 Y CB 0.552 38.741 38.460 -0.452 0.000 1.252 773 Y HN 0.552 nan 8.280 nan 0.000 0.531 774 W N 0.467 120.869 121.300 -1.497 0.000 3.146 774 W HA 0.658 5.319 4.660 0.002 0.000 0.319 774 W C -2.251 174.165 176.519 -0.173 0.000 1.258 774 W CA -1.157 55.685 57.345 -0.838 0.000 1.189 774 W CB 0.888 29.974 29.460 -0.623 0.000 1.412 774 W HN 0.073 nan 8.180 nan 0.000 0.567 775 H N 0.121 119.340 119.070 0.248 0.000 3.042 775 H HA 0.567 5.124 4.556 0.002 0.000 0.346 775 H C -1.704 173.780 175.328 0.260 0.000 1.294 775 H CA -0.265 55.859 56.048 0.126 0.000 1.141 775 H CB 2.254 32.191 29.762 0.291 0.000 1.872 775 H HN 0.352 nan 8.280 nan 0.000 0.541 776 S N 3.097 118.425 115.700 -0.620 0.000 2.498 776 S HA 0.456 4.927 4.470 0.002 0.000 0.317 776 S C -0.409 173.754 174.600 -0.728 0.000 1.090 776 S CA -0.666 57.282 58.200 -0.419 0.000 1.089 776 S CB 0.220 63.336 63.200 -0.140 0.000 0.997 776 S HN 0.437 nan 8.310 nan 0.000 0.470 777 I N 3.023 123.327 120.570 -0.445 0.000 2.352 777 I HA 0.267 4.439 4.170 0.002 0.000 0.290 777 I C 0.554 176.432 176.117 -0.398 0.000 1.036 777 I CA 0.121 61.161 61.300 -0.433 0.000 1.336 777 I CB 1.021 38.656 38.000 -0.609 0.000 1.407 777 I HN 0.453 nan 8.210 nan 0.000 0.497 778 S N 3.116 118.615 115.700 -0.335 0.000 2.766 778 S HA 0.419 4.891 4.470 0.002 0.000 0.307 778 S C -0.151 174.275 174.600 -0.291 0.000 1.121 778 S CA -0.617 57.345 58.200 -0.397 0.000 0.980 778 S CB 0.779 63.625 63.200 -0.591 0.000 1.159 778 S HN 0.831 nan 8.310 nan 0.000 0.546 779 H N -0.909 118.120 119.070 -0.068 0.000 2.770 779 H HA -0.130 4.427 4.556 0.002 0.000 0.309 779 H C -0.535 174.780 175.328 -0.021 0.000 1.206 779 H CA 0.279 56.313 56.048 -0.024 0.000 1.147 779 H CB -2.039 27.729 29.762 0.010 0.000 1.422 779 H HN 0.225 nan 8.280 nan 0.000 0.420 780 L N -0.163 121.047 121.223 -0.020 0.000 2.472 780 L HA 0.325 4.667 4.340 0.002 0.000 0.256 780 L C 0.950 177.890 176.870 0.117 0.000 1.111 780 L CA -1.060 53.777 54.840 -0.005 0.000 0.800 780 L CB 0.466 42.362 42.059 -0.272 0.000 1.286 780 L HN 0.164 nan 8.230 nan 0.000 0.479 781 Q N 0.371 120.317 119.800 0.242 0.000 2.230 781 Q HA 0.372 4.713 4.340 0.002 0.000 0.248 781 Q C -2.322 173.766 176.000 0.147 0.000 0.915 781 Q CA -2.000 53.906 55.803 0.171 0.000 0.900 781 Q CB 1.082 29.913 28.738 0.154 0.000 1.229 781 Q HN 0.196 nan 8.270 nan 0.000 0.439 782 P HA -0.051 nan 4.420 nan 0.000 0.269 782 P C -0.312 177.023 177.300 0.057 0.000 1.209 782 P CA 0.288 63.425 63.100 0.062 0.000 0.776 782 P CB 0.363 32.087 31.700 0.040 0.000 0.876 783 E N -0.789 119.441 120.200 0.049 0.000 2.440 783 E HA -0.215 4.136 4.350 0.002 0.000 0.246 783 E C -0.915 175.696 176.600 0.019 0.000 1.165 783 E CA 0.616 57.034 56.400 0.030 0.000 0.726 783 E CB -1.209 28.500 29.700 0.015 0.000 1.271 783 E HN 0.383 nan 8.360 nan 0.000 0.397 784 T N 0.034 114.616 114.554 0.047 0.000 2.841 784 T HA 0.370 4.721 4.350 0.002 0.000 0.283 784 T C -0.602 174.060 174.700 -0.064 0.000 1.000 784 T CA -0.336 61.740 62.100 -0.040 0.000 0.977 784 T CB 1.813 70.647 68.868 -0.056 0.000 0.979 784 T HN 0.105 nan 8.240 nan 0.000 0.446 785 S N 2.122 117.713 115.700 -0.182 0.000 2.537 785 S HA 0.590 5.061 4.470 0.002 0.000 0.275 785 S C -1.359 173.031 174.600 -0.350 0.000 1.272 785 S CA -0.444 57.677 58.200 -0.132 0.000 1.050 785 S CB 0.063 63.207 63.200 -0.094 0.000 0.961 785 S HN 0.514 nan 8.310 nan 0.000 0.496 786 Y N 1.836 122.142 120.300 0.010 0.000 2.446 786 Y HA 0.370 4.921 4.550 0.002 0.000 0.345 786 Y C -0.093 175.831 175.900 0.040 0.000 0.984 786 Y CA -1.086 57.034 58.100 0.033 0.000 1.058 786 Y CB 1.362 39.867 38.460 0.075 0.000 1.220 786 Y HN 0.544 nan 8.280 nan 0.000 0.455 787 D N 3.759 124.259 120.400 0.168 0.000 2.264 787 D HA 0.423 5.064 4.640 0.002 0.000 0.250 787 D C -0.541 175.949 176.300 0.318 0.000 1.113 787 D CA 0.215 54.318 54.000 0.171 0.000 0.871 787 D CB 1.330 42.186 40.800 0.094 0.000 1.167 787 D HN 0.376 nan 8.370 nan 0.000 0.447 788 I N 2.228 122.957 120.570 0.265 0.000 2.466 788 I HA 0.319 4.490 4.170 0.002 0.000 0.289 788 I C 0.101 176.331 176.117 0.188 0.000 1.026 788 I CA -0.748 60.722 61.300 0.283 0.000 1.078 788 I CB 1.543 39.668 38.000 0.208 0.000 1.249 788 I HN 0.241 nan 8.210 nan 0.000 0.429 789 K N 6.473 126.981 120.400 0.180 0.000 2.469 789 K HA 0.909 5.231 4.320 0.002 0.000 0.268 789 K C -1.219 175.512 176.600 0.219 0.000 1.027 789 K CA -1.014 55.325 56.287 0.086 0.000 0.893 789 K CB 2.951 35.377 32.500 -0.124 0.000 1.460 789 K HN 0.683 nan 8.250 nan 0.000 0.449 790 M N -0.962 118.782 119.600 0.240 0.000 2.813 790 M HA 0.423 4.905 4.480 0.002 0.000 0.270 790 M C -1.962 174.513 176.300 0.291 0.000 1.267 790 M CA -0.780 54.697 55.300 0.294 0.000 0.822 790 M CB 2.556 35.125 32.600 -0.050 0.000 1.671 790 M HN 0.800 nan 8.290 nan 0.000 0.468 791 Q N 0.390 120.350 119.800 0.268 0.000 2.590 791 Q HA 0.753 5.094 4.340 0.002 0.000 0.295 791 Q C -1.262 174.833 176.000 0.160 0.000 0.973 791 Q CA -1.160 54.731 55.803 0.147 0.000 0.768 791 Q CB 2.302 31.069 28.738 0.049 0.000 1.479 791 Q HN 1.104 nan 8.270 nan 0.000 0.419 792 C N -0.562 118.758 119.300 0.034 0.000 2.401 792 C HA 1.005 5.466 4.460 0.002 0.000 0.356 792 C C -0.453 174.455 174.990 -0.137 0.000 1.192 792 C CA -0.665 58.234 59.018 -0.199 0.000 2.028 792 C CB 0.056 27.478 27.740 -0.529 0.000 2.344 792 C HN 0.832 nan 8.230 nan 0.000 0.525 793 F N 0.503 120.196 119.950 -0.428 0.000 2.668 793 F HA 0.820 5.348 4.527 0.002 0.000 0.309 793 F C -0.796 174.747 175.800 -0.429 0.000 1.117 793 F CA -0.738 57.066 58.000 -0.326 0.000 0.951 793 F CB 0.923 39.768 39.000 -0.260 0.000 1.323 793 F HN 0.846 nan 8.300 nan 0.000 0.451 794 N N -0.794 117.768 118.700 -0.230 0.000 3.550 794 N HA 0.195 4.937 4.740 0.002 0.000 0.345 794 N C 0.288 175.720 175.510 -0.130 0.000 1.647 794 N CA -0.136 52.501 53.050 -0.689 0.000 0.737 794 N CB -0.213 37.885 38.487 -0.649 0.000 2.178 794 N HN 0.676 nan 8.380 nan 0.000 0.638 795 E N -0.915 119.267 120.200 -0.029 0.000 2.409 795 E HA -0.011 4.340 4.350 0.002 0.000 0.198 795 E C 1.022 177.680 176.600 0.097 0.000 1.024 795 E CA 1.468 58.001 56.400 0.223 0.000 0.861 795 E CB -0.644 29.189 29.700 0.223 0.000 0.788 795 E HN 0.713 nan 8.360 nan 0.000 0.521 796 G N 0.259 109.080 108.800 0.035 0.000 2.673 796 G HA2 0.416 4.377 3.960 0.002 0.000 0.208 796 G HA3 0.416 4.377 3.960 0.002 0.000 0.208 796 G C 0.625 175.543 174.900 0.029 0.000 1.128 796 G CA 0.354 45.469 45.100 0.024 0.000 0.805 796 G HN 0.669 nan 8.290 nan 0.000 0.526 797 G N -0.648 108.177 108.800 0.042 0.000 2.345 797 G HA2 0.368 4.329 3.960 0.002 0.000 0.285 797 G HA3 0.368 4.329 3.960 0.002 0.000 0.285 797 G C -1.998 172.942 174.900 0.066 0.000 1.297 797 G CA -0.888 44.240 45.100 0.047 0.000 0.875 797 G HN 0.134 nan 8.290 nan 0.000 0.506 798 E N 0.307 120.532 120.200 0.041 0.000 2.214 798 E HA 0.599 4.950 4.350 0.002 0.000 0.274 798 E C 0.799 177.372 176.600 -0.044 0.000 0.977 798 E CA -0.107 56.318 56.400 0.041 0.000 0.827 798 E CB 1.641 31.355 29.700 0.023 0.000 1.130 798 E HN 0.787 nan 8.360 nan 0.000 0.394 799 S N 1.410 117.081 115.700 -0.047 0.000 2.606 799 S HA 0.071 4.542 4.470 0.002 0.000 0.257 799 S C 0.292 174.798 174.600 -0.156 0.000 1.327 799 S CA -0.790 57.374 58.200 -0.060 0.000 0.984 799 S CB 0.245 63.436 63.200 -0.015 0.000 0.941 799 S HN 0.522 nan 8.310 nan 0.000 0.576 800 E N -0.044 120.093 120.200 -0.105 0.000 2.409 800 E HA 0.206 4.557 4.350 0.002 0.000 0.257 800 E C -0.944 175.569 176.600 -0.145 0.000 1.150 800 E CA -0.615 55.697 56.400 -0.146 0.000 0.942 800 E CB 0.092 29.782 29.700 -0.017 0.000 0.979 800 E HN 0.585 nan 8.360 nan 0.000 0.447 801 F N 1.276 121.210 119.950 -0.026 0.000 2.506 801 F HA 0.014 4.542 4.527 0.002 0.000 0.351 801 F C 1.515 177.320 175.800 0.009 0.000 1.136 801 F CA -0.219 57.752 58.000 -0.048 0.000 1.298 801 F CB 0.901 39.818 39.000 -0.138 0.000 1.145 801 F HN 0.549 nan 8.300 nan 0.000 0.593 802 S N 2.420 118.266 115.700 0.243 0.000 2.617 802 S HA 0.085 4.556 4.470 0.002 0.000 0.255 802 S C -0.016 174.671 174.600 0.145 0.000 1.318 802 S CA -1.178 57.127 58.200 0.174 0.000 0.978 802 S CB 0.181 63.446 63.200 0.109 0.000 0.961 802 S HN 0.663 nan 8.310 nan 0.000 0.582 803 N N -0.251 118.526 118.700 0.129 0.000 2.305 803 N HA 0.034 4.775 4.740 0.002 0.000 0.232 803 N C -0.706 174.820 175.510 0.027 0.000 1.274 803 N CA -0.323 52.776 53.050 0.082 0.000 0.870 803 N CB -0.226 38.298 38.487 0.062 0.000 1.105 803 N HN 0.465 nan 8.380 nan 0.000 0.436 804 V N 1.166 121.096 119.914 0.027 0.000 2.384 804 V HA 0.277 4.398 4.120 0.002 0.000 0.287 804 V C 0.345 176.456 176.094 0.030 0.000 1.020 804 V CA -0.759 61.556 62.300 0.025 0.000 0.850 804 V CB 1.110 32.946 31.823 0.021 0.000 0.987 804 V HN 0.623 nan 8.190 nan 0.000 0.436 805 M N 5.386 125.008 119.600 0.037 0.000 2.367 805 M HA 0.595 5.076 4.480 0.002 0.000 0.339 805 M C -0.553 175.778 176.300 0.051 0.000 1.177 805 M CA -0.393 54.922 55.300 0.025 0.000 1.068 805 M CB 1.780 34.383 32.600 0.005 0.000 1.602 805 M HN 0.399 nan 8.290 nan 0.000 0.457 806 I N 1.179 121.767 120.570 0.031 0.000 2.406 806 I HA 0.452 4.623 4.170 0.002 0.000 0.290 806 I C -0.760 175.371 176.117 0.024 0.000 0.999 806 I CA -0.485 60.838 61.300 0.039 0.000 1.124 806 I CB 1.940 39.952 38.000 0.020 0.000 1.289 806 I HN 0.651 nan 8.210 nan 0.000 0.441 807 C N 5.779 125.112 119.300 0.054 0.000 2.782 807 C HA 0.418 4.879 4.460 0.002 0.000 0.328 807 C C -0.562 174.480 174.990 0.086 0.000 1.145 807 C CA -0.358 58.681 59.018 0.034 0.000 1.358 807 C CB 1.554 29.296 27.740 0.003 0.000 1.841 807 C HN 0.891 nan 8.230 nan 0.000 0.477 808 E N 2.187 122.418 120.200 0.051 0.000 2.204 808 E HA 0.554 4.905 4.350 0.002 0.000 0.276 808 E C 0.151 176.796 176.600 0.075 0.000 0.974 808 E CA -0.178 56.266 56.400 0.073 0.000 0.815 808 E CB 1.584 31.301 29.700 0.028 0.000 1.119 808 E HN 0.825 nan 8.360 nan 0.000 0.393 809 T N 0.816 115.439 114.554 0.116 0.000 2.828 809 T HA 0.274 4.625 4.350 0.002 0.000 0.290 809 T C 0.334 175.060 174.700 0.043 0.000 1.019 809 T CA -0.784 61.359 62.100 0.071 0.000 1.031 809 T CB 0.903 69.829 68.868 0.097 0.000 1.001 809 T HN 0.307 nan 8.240 nan 0.000 0.531 810 K N 0.521 120.936 120.400 0.024 0.000 2.230 810 K HA 0.448 4.769 4.320 0.002 0.000 0.253 810 K C 0.439 177.051 176.600 0.020 0.000 1.008 810 K CA -0.520 55.777 56.287 0.017 0.000 0.910 810 K CB 0.269 32.774 32.500 0.009 0.000 0.994 810 K HN 0.825 nan 8.250 nan 0.000 0.495 811 A N 2.026 124.854 122.820 0.014 0.000 2.454 811 A HA 0.049 4.370 4.320 0.002 0.000 0.260 811 A C 0.215 177.807 177.584 0.013 0.000 1.106 811 A CA -0.177 51.868 52.037 0.013 0.000 0.780 811 A CB 0.036 19.042 19.000 0.009 0.000 1.044 811 A HN 0.813 nan 8.150 nan 0.000 0.498 812 R N 2.952 123.461 120.500 0.015 0.000 3.252 812 R HA -0.099 4.242 4.340 0.002 0.000 0.333 812 R C 0.661 176.967 176.300 0.010 0.000 0.722 812 R CA 0.743 56.852 56.100 0.014 0.000 1.078 812 R CB -0.335 29.974 30.300 0.015 0.000 0.898 812 R HN 0.837 nan 8.270 nan 0.000 0.379 813 K N 0.000 120.405 120.400 0.009 0.000 2.780 813 K HA 0.000 4.321 4.320 0.002 0.000 0.191 813 K CA 0.000 56.291 56.287 0.006 0.000 0.838 813 K CB 0.000 32.503 32.500 0.005 0.000 1.064 813 K HN 0.000 nan 8.250 nan 0.000 0.543