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 3n1p_1_C DATA FIRST_RESID 712 DATA SEQUENCE PVAGPYITFT DAVNETTIML KWMYIPASNN NTPIHGFYIY YRPTDSDNDS DATA SEQUENCE DYKKDMVEGD KYWHSISHLQ PETSYDIKMQ CFNEGGESEF SNVMICETKA 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 712 P HA 0.000 nan 4.420 nan 0.000 0.216 712 P C 0.000 177.320 177.300 0.033 0.000 1.155 712 P CA 0.000 63.117 63.100 0.029 0.000 0.800 712 P CB 0.000 31.703 31.700 0.005 0.000 0.726 713 V N -1.832 118.113 119.914 0.052 0.000 2.950 713 V HA 0.627 4.956 4.120 0.348 0.000 0.231 713 V C 0.898 177.028 176.094 0.060 0.000 1.205 713 V CA 0.646 62.970 62.300 0.040 0.000 1.239 713 V CB -0.987 30.856 31.823 0.033 0.000 1.050 713 V HN 0.709 nan 8.190 nan 0.000 0.498 714 A N 1.466 124.344 122.820 0.097 0.000 2.440 714 A HA 0.677 5.206 4.320 0.348 0.000 0.251 714 A C 0.616 178.322 177.584 0.203 0.000 1.089 714 A CA 0.545 52.659 52.037 0.129 0.000 0.779 714 A CB -0.124 18.946 19.000 0.117 0.000 1.022 714 A HN 0.755 nan 8.150 nan 0.000 0.492 715 G N 1.748 110.659 108.800 0.184 0.000 2.535 715 G HA2 0.600 4.769 3.960 0.348 0.000 0.303 715 G HA3 0.600 4.769 3.960 0.348 0.000 0.303 715 G C -2.658 172.436 174.900 0.323 0.000 1.237 715 G CA -1.434 43.788 45.100 0.205 0.000 0.986 715 G HN 0.558 nan 8.290 nan 0.000 0.494 716 P HA 0.218 nan 4.420 nan 0.000 0.282 716 P C -1.442 176.068 177.300 0.351 0.000 1.286 716 P CA -0.195 63.114 63.100 0.349 0.000 0.777 716 P CB 0.377 32.100 31.700 0.038 0.000 1.184 717 Y N -0.009 120.425 120.300 0.223 0.000 2.333 717 Y HA 0.408 5.158 4.550 0.333 0.000 0.324 717 Y C -0.519 175.502 175.900 0.203 0.000 1.033 717 Y CA -0.900 57.300 58.100 0.166 0.000 1.224 717 Y CB 0.371 38.909 38.460 0.130 0.000 1.120 717 Y HN 0.139 nan 8.280 nan 0.000 0.457 718 I N 6.480 126.912 120.570 -0.231 0.000 2.587 718 I HA -0.005 4.374 4.170 0.348 0.000 0.284 718 I C 0.724 176.619 176.117 -0.370 0.000 1.134 718 I CA 0.727 61.946 61.300 -0.135 0.000 1.410 718 I CB 0.777 38.721 38.000 -0.094 0.000 1.392 718 I HN 0.719 nan 8.210 nan 0.000 0.545 719 T N 5.364 119.845 114.554 -0.121 0.000 3.042 719 T HA 0.217 4.776 4.350 0.348 0.000 0.245 719 T C -0.071 174.314 174.700 -0.525 0.000 1.029 719 T CA 0.763 62.695 62.100 -0.281 0.000 1.120 719 T CB 0.136 68.966 68.868 -0.064 0.000 0.917 719 T HN 0.253 nan 8.240 nan 0.000 0.467 720 F N 1.291 121.277 119.950 0.060 0.000 2.591 720 F HA 0.516 5.251 4.527 0.348 0.000 0.309 720 F C -0.221 175.623 175.800 0.073 0.000 1.098 720 F CA -1.217 56.816 58.000 0.055 0.000 0.937 720 F CB 2.053 41.084 39.000 0.052 0.000 1.250 720 F HN -0.160 nan 8.300 nan 0.000 0.447 721 T N -0.719 113.993 114.554 0.264 0.000 2.912 721 T HA 0.758 5.317 4.350 0.348 0.000 0.299 721 T C -1.701 173.088 174.700 0.149 0.000 1.052 721 T CA -0.582 61.626 62.100 0.180 0.000 0.996 721 T CB 2.484 71.431 68.868 0.132 0.000 1.070 721 T HN 0.544 nan 8.240 nan 0.000 0.465 722 D N 0.316 120.779 120.400 0.105 0.000 2.648 722 D HA 0.561 5.410 4.640 0.348 0.000 0.244 722 D C -0.990 175.337 176.300 0.045 0.000 1.244 722 D CA -0.356 53.687 54.000 0.071 0.000 0.772 722 D CB 2.020 42.849 40.800 0.049 0.000 1.379 722 D HN 0.956 nan 8.370 nan 0.000 0.428 723 A N 1.356 124.198 122.820 0.037 0.000 2.409 723 A HA 0.437 4.966 4.320 0.348 0.000 0.267 723 A C 1.039 178.626 177.584 0.006 0.000 1.127 723 A CA -0.284 51.767 52.037 0.024 0.000 0.795 723 A CB 0.646 19.666 19.000 0.034 0.000 1.061 723 A HN 0.411 nan 8.150 nan 0.000 0.502 724 V N 2.576 122.486 119.914 -0.006 0.000 2.725 724 V HA 0.013 4.342 4.120 0.348 0.000 0.247 724 V C 0.999 177.084 176.094 -0.015 0.000 1.058 724 V CA 2.004 64.295 62.300 -0.016 0.000 1.080 724 V CB -1.351 30.459 31.823 -0.021 0.000 0.713 724 V HN 1.112 nan 8.190 nan 0.000 0.465 725 N N -1.357 117.337 118.700 -0.011 0.000 3.632 725 N HA 0.102 5.051 4.740 0.348 0.000 0.361 725 N C 0.162 175.673 175.510 0.001 0.000 1.476 725 N CA -0.389 52.656 53.050 -0.008 0.000 0.783 725 N CB 0.320 38.797 38.487 -0.017 0.000 2.639 725 N HN -0.192 nan 8.380 nan 0.000 0.512 726 E N -1.145 119.054 120.200 -0.001 0.000 2.371 726 E HA 0.100 4.659 4.350 0.348 0.000 0.194 726 E C 0.298 176.908 176.600 0.016 0.000 1.012 726 E CA 1.406 57.813 56.400 0.011 0.000 0.860 726 E CB 0.060 29.764 29.700 0.007 0.000 0.811 726 E HN 0.720 nan 8.360 nan 0.000 0.502 727 T N -3.623 110.926 114.554 -0.009 0.000 3.192 727 T HA 0.186 4.745 4.350 0.348 0.000 0.295 727 T C 0.309 174.978 174.700 -0.050 0.000 0.947 727 T CA -0.033 62.055 62.100 -0.020 0.000 0.916 727 T CB 0.349 69.186 68.868 -0.052 0.000 1.169 727 T HN 0.034 nan 8.240 nan 0.000 0.540 728 T N 0.612 115.135 114.554 -0.051 0.000 2.900 728 T HA 0.735 5.294 4.350 0.348 0.000 0.303 728 T C -1.742 172.916 174.700 -0.069 0.000 1.142 728 T CA -0.800 61.253 62.100 -0.079 0.000 1.007 728 T CB 1.666 70.491 68.868 -0.071 0.000 1.156 728 T HN 0.292 nan 8.240 nan 0.000 0.490 729 I N 3.386 123.896 120.570 -0.099 0.000 2.545 729 I HA 0.501 4.880 4.170 0.348 0.000 0.292 729 I C -0.505 175.590 176.117 -0.037 0.000 1.040 729 I CA -1.130 60.136 61.300 -0.056 0.000 1.068 729 I CB 2.233 40.195 38.000 -0.062 0.000 1.251 729 I HN 0.703 nan 8.210 nan 0.000 0.424 730 M N 7.962 127.572 119.600 0.017 0.000 2.363 730 M HA 0.695 5.384 4.480 0.348 0.000 0.343 730 M C -1.427 174.953 176.300 0.133 0.000 1.165 730 M CA -0.173 55.169 55.300 0.070 0.000 1.046 730 M CB 1.326 33.960 32.600 0.055 0.000 1.648 730 M HN 0.512 nan 8.290 nan 0.000 0.452 731 L N 1.806 123.162 121.223 0.222 0.000 2.434 731 L HA 0.792 5.340 4.340 0.348 0.000 0.260 731 L C -1.602 175.518 176.870 0.416 0.000 0.983 731 L CA -0.827 54.190 54.840 0.295 0.000 0.820 731 L CB 2.194 44.417 42.059 0.273 0.000 1.361 731 L HN 0.698 nan 8.230 nan 0.000 0.410 732 K N 1.538 122.177 120.400 0.398 0.000 2.400 732 K HA 0.792 5.321 4.320 0.348 0.000 0.246 732 K C -1.890 174.968 176.600 0.431 0.000 0.995 732 K CA -0.575 55.902 56.287 0.316 0.000 0.840 732 K CB 2.544 35.204 32.500 0.266 0.000 1.293 732 K HN 0.844 nan 8.250 nan 0.000 0.445 733 W N 0.461 121.848 121.300 0.144 0.000 3.059 733 W HA 0.502 5.403 4.660 0.401 0.000 0.329 733 W C -1.422 175.171 176.519 0.123 0.000 1.246 733 W CA -1.096 56.288 57.345 0.065 0.000 1.190 733 W CB 0.412 29.843 29.460 -0.047 0.000 1.423 733 W HN 0.582 nan 8.180 nan 0.000 0.571 734 M N 2.064 121.874 119.600 0.351 0.000 2.724 734 M HA 0.849 5.538 4.480 0.348 0.000 0.310 734 M C -1.980 174.590 176.300 0.451 0.000 1.217 734 M CA -0.986 54.481 55.300 0.277 0.000 0.894 734 M CB 3.068 35.796 32.600 0.214 0.000 1.719 734 M HN 0.759 nan 8.290 nan 0.000 0.479 735 Y N 2.738 123.168 120.300 0.217 0.000 2.424 735 Y HA 0.608 5.528 4.550 0.616 0.000 0.323 735 Y C -2.099 173.891 175.900 0.150 0.000 1.174 735 Y CA -1.403 56.834 58.100 0.229 0.000 1.060 735 Y CB 1.583 40.250 38.460 0.345 0.000 1.314 735 Y HN 0.829 nan 8.280 nan 0.000 0.439 736 I N 5.744 125.890 120.570 -0.707 0.000 2.447 736 I HA 0.637 5.016 4.170 0.348 0.000 0.287 736 I C -3.050 172.576 176.117 -0.817 0.000 1.023 736 I CA -2.469 58.477 61.300 -0.589 0.000 1.083 736 I CB 1.275 39.127 38.000 -0.246 0.000 1.245 736 I HN 0.391 nan 8.210 nan 0.000 0.434 737 P HA 0.345 nan 4.420 nan 0.000 0.327 737 P C 0.852 178.061 177.300 -0.152 0.000 1.342 737 P CA 1.460 64.402 63.100 -0.263 0.000 0.761 737 P CB 0.490 32.162 31.700 -0.047 0.000 1.675 738 A N -1.565 121.217 122.820 -0.064 0.000 2.617 738 A HA -0.315 4.214 4.320 0.348 0.000 0.236 738 A C 2.026 179.586 177.584 -0.039 0.000 0.514 738 A CA 2.840 54.851 52.037 -0.044 0.000 1.126 738 A CB -3.323 15.646 19.000 -0.052 0.000 1.393 738 A HN 0.651 nan 8.150 nan 0.000 0.693 739 S N -0.426 115.237 115.700 -0.063 0.000 2.442 739 S HA -0.064 4.615 4.470 0.348 0.000 0.236 739 S C 0.915 175.515 174.600 -0.000 0.000 1.007 739 S CA 1.529 59.706 58.200 -0.038 0.000 0.965 739 S CB -0.309 62.855 63.200 -0.061 0.000 0.773 739 S HN 0.707 nan 8.310 nan 0.000 0.504 740 N N 1.796 120.503 118.700 0.011 0.000 2.401 740 N HA 0.268 5.217 4.740 0.348 0.000 0.264 740 N C -0.625 174.906 175.510 0.034 0.000 1.238 740 N CA -0.126 52.957 53.050 0.055 0.000 0.889 740 N CB 0.175 38.749 38.487 0.144 0.000 1.196 740 N HN 0.223 nan 8.380 nan 0.000 0.511 741 N N 1.117 119.824 118.700 0.012 0.000 2.708 741 N HA -0.239 4.710 4.740 0.348 0.000 0.251 741 N C -0.481 175.034 175.510 0.008 0.000 1.123 741 N CA 0.808 53.861 53.050 0.006 0.000 0.739 741 N CB -1.279 37.213 38.487 0.009 0.000 1.113 741 N HN 0.287 nan 8.380 nan 0.000 0.561 742 N N -2.681 116.026 118.700 0.013 0.000 2.800 742 N HA -0.173 4.776 4.740 0.348 0.000 0.250 742 N C -0.419 175.104 175.510 0.021 0.000 1.078 742 N CA 1.541 54.602 53.050 0.018 0.000 0.804 742 N CB -1.816 36.674 38.487 0.006 0.000 1.135 742 N HN 0.751 nan 8.380 nan 0.000 0.565 743 T N -1.354 113.212 114.554 0.021 0.000 2.906 743 T HA 0.323 4.882 4.350 0.348 0.000 0.320 743 T C -1.888 172.783 174.700 -0.048 0.000 1.088 743 T CA -0.937 61.157 62.100 -0.011 0.000 1.120 743 T CB 0.798 69.657 68.868 -0.014 0.000 1.000 743 T HN 0.037 nan 8.240 nan 0.000 0.550 744 P HA 0.440 nan 4.420 nan 0.000 0.275 744 P C -0.723 176.315 177.300 -0.437 0.000 1.228 744 P CA -0.509 62.465 63.100 -0.210 0.000 0.786 744 P CB 0.589 32.184 31.700 -0.176 0.000 0.927 745 I N 2.596 122.879 120.570 -0.478 0.000 2.436 745 I HA 0.203 4.582 4.170 0.348 0.000 0.289 745 I C 0.670 176.349 176.117 -0.730 0.000 1.010 745 I CA -0.611 60.281 61.300 -0.679 0.000 1.098 745 I CB 1.467 39.098 38.000 -0.616 0.000 1.266 745 I HN 0.472 nan 8.210 nan 0.000 0.434 746 H N 4.276 122.953 119.070 -0.656 0.000 2.505 746 H HA 0.468 5.240 4.556 0.359 0.000 0.289 746 H C 0.766 175.539 175.328 -0.925 0.000 1.052 746 H CA -0.030 55.660 56.048 -0.597 0.000 1.156 746 H CB 0.664 30.220 29.762 -0.344 0.000 1.507 746 H HN 0.837 nan 8.280 nan 0.000 0.548 747 G N -0.162 107.878 108.800 -1.267 0.000 2.357 747 G HA2 0.106 4.275 3.960 0.348 0.000 0.289 747 G HA3 0.106 4.275 3.960 0.348 0.000 0.289 747 G C -1.781 172.184 174.900 -1.559 0.000 1.302 747 G CA -1.129 43.254 45.100 -1.196 0.000 0.936 747 G HN 0.083 nan 8.290 nan 0.000 0.513 748 F N -0.776 118.955 119.950 -0.365 0.000 2.588 748 F HA 0.691 5.023 4.527 -0.325 0.000 0.314 748 F C -0.578 175.118 175.800 -0.173 0.000 1.069 748 F CA -0.809 57.050 58.000 -0.235 0.000 0.931 748 F CB 2.184 40.997 39.000 -0.312 0.000 1.260 748 F HN 0.458 nan 8.300 nan 0.000 0.465 749 Y N 2.334 122.771 120.300 0.229 0.000 2.331 749 Y HA 0.568 5.336 4.550 0.364 0.000 0.338 749 Y C -0.525 175.290 175.900 -0.141 0.000 0.992 749 Y CA -0.853 57.217 58.100 -0.050 0.000 1.121 749 Y CB 1.261 39.648 38.460 -0.122 0.000 1.184 749 Y HN 0.283 nan 8.280 nan 0.000 0.469 750 I N 4.616 125.138 120.570 -0.079 0.000 2.307 750 I HA 0.198 4.577 4.170 0.348 0.000 0.289 750 I C -0.881 175.264 176.117 0.045 0.000 1.021 750 I CA -0.614 60.662 61.300 -0.040 0.000 1.224 750 I CB 0.005 37.945 38.000 -0.099 0.000 1.376 750 I HN 0.417 nan 8.210 nan 0.000 0.470 751 Y N 6.878 127.300 120.300 0.203 0.000 2.334 751 Y HA 0.591 5.333 4.550 0.320 0.000 0.328 751 Y C -0.312 175.855 175.900 0.445 0.000 1.130 751 Y CA -0.434 57.788 58.100 0.203 0.000 1.163 751 Y CB 1.063 39.437 38.460 -0.144 0.000 1.207 751 Y HN 0.511 nan 8.280 nan 0.000 0.471 752 Y N -0.014 120.568 120.300 0.470 0.000 2.544 752 Y HA 0.820 5.574 4.550 0.340 0.000 0.342 752 Y C -1.079 175.046 175.900 0.375 0.000 1.062 752 Y CA -1.580 56.773 58.100 0.422 0.000 1.023 752 Y CB 1.819 40.391 38.460 0.186 0.000 1.308 752 Y HN 0.592 nan 8.280 nan 0.000 0.457 753 R N 2.280 122.974 120.500 0.324 0.000 2.594 753 R HA 0.459 5.008 4.340 0.348 0.000 0.265 753 R C -3.492 172.835 176.300 0.046 0.000 1.070 753 R CA -2.038 54.050 56.100 -0.020 0.000 0.909 753 R CB 2.654 32.515 30.300 -0.732 0.000 1.243 753 R HN 0.473 nan 8.270 nan 0.000 0.455 754 P HA 0.024 nan 4.420 nan 0.000 0.262 754 P C 0.144 177.286 177.300 -0.263 0.000 1.199 754 P CA 0.276 63.139 63.100 -0.395 0.000 0.763 754 P CB 0.803 32.336 31.700 -0.278 0.000 0.790 755 T N 1.052 115.458 114.554 -0.248 0.000 2.778 755 T HA -0.170 4.389 4.350 0.348 0.000 0.269 755 T C 0.942 175.566 174.700 -0.126 0.000 1.050 755 T CA 1.504 63.521 62.100 -0.138 0.000 1.137 755 T CB -0.613 68.201 68.868 -0.092 0.000 0.860 755 T HN 0.453 nan 8.240 nan 0.000 0.468 756 D N 1.232 121.548 120.400 -0.141 0.000 2.392 756 D HA 0.062 4.911 4.640 0.348 0.000 0.228 756 D C 0.650 176.889 176.300 -0.103 0.000 1.003 756 D CA 0.341 54.277 54.000 -0.106 0.000 0.917 756 D CB -0.104 40.636 40.800 -0.100 0.000 0.890 756 D HN 0.315 nan 8.370 nan 0.000 0.532 757 S N -0.253 115.370 115.700 -0.128 0.000 2.537 757 S HA 0.298 4.977 4.470 0.348 0.000 0.301 757 S C -0.114 174.407 174.600 -0.132 0.000 1.092 757 S CA -0.746 57.376 58.200 -0.130 0.000 1.048 757 S CB 1.448 64.551 63.200 -0.161 0.000 1.053 757 S HN -0.204 nan 8.310 nan 0.000 0.501 758 D N 1.720 122.059 120.400 -0.102 0.000 2.500 758 D HA 0.212 5.061 4.640 0.348 0.000 0.217 758 D C -0.494 175.763 176.300 -0.071 0.000 1.159 758 D CA -0.029 53.923 54.000 -0.080 0.000 0.828 758 D CB 0.140 40.910 40.800 -0.050 0.000 1.039 758 D HN 0.413 nan 8.370 nan 0.000 0.512 759 N N 1.498 120.145 118.700 -0.088 0.000 2.419 759 N HA 0.027 4.976 4.740 0.348 0.000 0.264 759 N C 0.203 175.676 175.510 -0.062 0.000 1.031 759 N CA -0.075 52.938 53.050 -0.061 0.000 0.951 759 N CB 1.268 39.723 38.487 -0.054 0.000 1.101 759 N HN -0.214 nan 8.380 nan 0.000 0.488 760 D N 1.276 121.678 120.400 0.002 0.000 2.392 760 D HA -0.025 4.824 4.640 0.348 0.000 0.228 760 D C 0.594 176.958 176.300 0.105 0.000 1.003 760 D CA 0.756 54.819 54.000 0.104 0.000 0.917 760 D CB 0.238 41.067 40.800 0.048 0.000 0.890 760 D HN 0.380 nan 8.370 nan 0.000 0.532 761 S N 0.183 115.899 115.700 0.027 0.000 2.575 761 S HA 0.002 4.681 4.470 0.348 0.000 0.215 761 S C 0.837 175.441 174.600 0.006 0.000 0.966 761 S CA -0.078 58.136 58.200 0.023 0.000 0.911 761 S CB 0.442 63.642 63.200 0.000 0.000 0.780 761 S HN 0.134 nan 8.310 nan 0.000 0.514 762 D N 0.190 120.565 120.400 -0.043 0.000 2.349 762 D HA 0.147 4.996 4.640 0.348 0.000 0.214 762 D C -0.417 175.812 176.300 -0.118 0.000 1.063 762 D CA 0.000 53.942 54.000 -0.097 0.000 0.847 762 D CB 0.021 40.730 40.800 -0.153 0.000 0.933 762 D HN 0.325 nan 8.370 nan 0.000 0.513 763 Y N 1.754 122.029 120.300 -0.041 0.000 2.526 763 Y HA 0.084 4.852 4.550 0.364 0.000 0.330 763 Y C 1.226 177.078 175.900 -0.080 0.000 1.156 763 Y CA 0.263 58.345 58.100 -0.029 0.000 1.419 763 Y CB 0.617 39.106 38.460 0.048 0.000 1.250 763 Y HN -0.344 nan 8.280 nan 0.000 0.540 764 K N 3.125 123.439 120.400 -0.144 0.000 2.090 764 K HA 0.403 4.932 4.320 0.348 0.000 0.249 764 K C -0.823 175.561 176.600 -0.359 0.000 0.995 764 K CA -0.909 55.176 56.287 -0.337 0.000 0.914 764 K CB 0.884 33.024 32.500 -0.600 0.000 1.057 764 K HN 0.610 nan 8.250 nan 0.000 0.462 765 K N 1.863 122.118 120.400 -0.242 0.000 2.422 765 K HA 0.267 4.796 4.320 0.348 0.000 0.251 765 K C -1.681 174.904 176.600 -0.025 0.000 0.933 765 K CA -0.668 55.468 56.287 -0.252 0.000 0.798 765 K CB 1.538 33.799 32.500 -0.397 0.000 1.238 765 K HN 0.497 nan 8.250 nan 0.000 0.428 766 D N 2.889 123.305 120.400 0.027 0.000 2.575 766 D HA 0.382 5.231 4.640 0.348 0.000 0.236 766 D C -0.725 175.565 176.300 -0.017 0.000 1.075 766 D CA -0.308 53.718 54.000 0.043 0.000 0.860 766 D CB 1.785 42.626 40.800 0.068 0.000 1.475 766 D HN 0.417 nan 8.370 nan 0.000 0.474 767 M N 1.696 121.284 119.600 -0.019 0.000 2.205 767 M HA 0.469 5.158 4.480 0.348 0.000 0.344 767 M C -0.546 175.705 176.300 -0.081 0.000 1.085 767 M CA -0.976 54.310 55.300 -0.023 0.000 1.001 767 M CB 1.755 34.373 32.600 0.029 0.000 1.626 767 M HN 0.240 nan 8.290 nan 0.000 0.442 768 V N 0.736 120.613 119.914 -0.063 0.000 3.074 768 V HA 0.659 4.988 4.120 0.348 0.000 0.314 768 V C -0.592 175.516 176.094 0.023 0.000 1.117 768 V CA -1.034 61.258 62.300 -0.015 0.000 1.014 768 V CB 1.827 33.667 31.823 0.029 0.000 1.057 768 V HN 0.909 nan 8.190 nan 0.000 0.438 769 E N 1.071 121.286 120.200 0.025 0.000 2.349 769 E HA 0.483 5.042 4.350 0.348 0.000 0.265 769 E C 0.886 177.493 176.600 0.011 0.000 1.064 769 E CA -0.256 56.124 56.400 -0.033 0.000 0.886 769 E CB 1.183 30.869 29.700 -0.022 0.000 1.036 769 E HN 0.982 nan 8.360 nan 0.000 0.413 770 G N 1.400 110.089 108.800 -0.185 0.000 3.094 770 G HA2 -0.118 4.051 3.960 0.348 0.000 0.208 770 G HA3 -0.118 4.051 3.960 0.348 0.000 0.208 770 G C 0.003 174.960 174.900 0.094 0.000 1.189 770 G CA -0.001 44.971 45.100 -0.214 0.000 0.856 770 G HN 0.440 nan 8.290 nan 0.000 0.510 771 D N -0.258 120.212 120.400 0.117 0.000 2.479 771 D HA 0.142 4.991 4.640 0.348 0.000 0.218 771 D C 0.670 177.049 176.300 0.133 0.000 1.177 771 D CA 0.113 54.183 54.000 0.117 0.000 0.830 771 D CB 0.568 41.404 40.800 0.060 0.000 1.014 771 D HN 0.497 nan 8.370 nan 0.000 0.503 772 K N 0.286 120.781 120.400 0.159 0.000 2.371 772 K HA 0.349 4.878 4.320 0.348 0.000 0.251 772 K C -0.282 176.210 176.600 -0.179 0.000 0.934 772 K CA -0.928 55.344 56.287 -0.025 0.000 0.798 772 K CB 1.341 33.701 32.500 -0.233 0.000 1.204 772 K HN -0.110 nan 8.250 nan 0.000 0.427 773 Y N -0.478 119.558 120.300 -0.440 0.000 2.507 773 Y HA 0.352 5.105 4.550 0.337 0.000 0.254 773 Y C -0.484 174.682 175.900 -1.222 0.000 1.171 773 Y CA -1.020 56.509 58.100 -0.953 0.000 1.238 773 Y CB 0.343 38.556 38.460 -0.412 0.000 1.148 773 Y HN 0.648 nan 8.280 nan 0.000 0.525 774 W N 0.327 120.828 121.300 -1.331 0.000 3.074 774 W HA 0.679 5.550 4.660 0.353 0.000 0.332 774 W C -2.008 174.448 176.519 -0.105 0.000 1.253 774 W CA -1.314 55.589 57.345 -0.737 0.000 1.180 774 W CB 0.922 29.953 29.460 -0.715 0.000 1.445 774 W HN 0.058 nan 8.180 nan 0.000 0.573 775 H N -0.229 118.938 119.070 0.162 0.000 3.003 775 H HA 0.535 5.309 4.556 0.362 0.000 0.327 775 H C -1.752 173.668 175.328 0.154 0.000 1.353 775 H CA -0.281 55.778 56.048 0.019 0.000 1.142 775 H CB 1.909 31.754 29.762 0.139 0.000 1.864 775 H HN 0.371 nan 8.280 nan 0.000 0.529 776 S N 2.466 117.646 115.700 -0.866 0.000 2.605 776 S HA 0.453 5.132 4.470 0.348 0.000 0.308 776 S C -0.530 173.666 174.600 -0.674 0.000 1.113 776 S CA -0.701 57.200 58.200 -0.498 0.000 1.049 776 S CB 0.433 63.510 63.200 -0.205 0.000 1.001 776 S HN 0.448 nan 8.310 nan 0.000 0.480 777 I N 3.778 124.145 120.570 -0.338 0.000 2.322 777 I HA 0.230 4.609 4.170 0.348 0.000 0.292 777 I C 0.733 176.720 176.117 -0.216 0.000 1.060 777 I CA -0.102 61.016 61.300 -0.303 0.000 1.309 777 I CB 0.623 38.301 38.000 -0.536 0.000 1.415 777 I HN 0.586 nan 8.210 nan 0.000 0.492 778 S N 3.373 119.025 115.700 -0.080 0.000 2.747 778 S HA 0.478 5.156 4.470 0.348 0.000 0.300 778 S C -0.007 174.707 174.600 0.190 0.000 1.121 778 S CA -0.610 57.620 58.200 0.049 0.000 0.995 778 S CB 0.936 64.233 63.200 0.162 0.000 1.113 778 S HN 0.792 nan 8.310 nan 0.000 0.547 779 H N -1.294 117.764 119.070 -0.020 0.000 2.839 779 H HA -0.089 4.676 4.556 0.348 0.000 0.298 779 H C -0.512 174.838 175.328 0.036 0.000 1.224 779 H CA 0.694 56.754 56.048 0.020 0.000 1.144 779 H CB -2.290 27.499 29.762 0.045 0.000 1.372 779 H HN 0.470 nan 8.280 nan 0.000 0.408 780 L N -0.678 120.579 121.223 0.057 0.000 2.440 780 L HA 0.438 4.987 4.340 0.348 0.000 0.262 780 L C 0.943 177.895 176.870 0.138 0.000 1.072 780 L CA -0.994 53.877 54.840 0.052 0.000 0.798 780 L CB 0.580 42.526 42.059 -0.188 0.000 1.307 780 L HN 0.045 nan 8.230 nan 0.000 0.475 781 Q N 0.568 120.534 119.800 0.277 0.000 2.241 781 Q HA 0.359 4.908 4.340 0.348 0.000 0.254 781 Q C -2.443 173.660 176.000 0.171 0.000 0.917 781 Q CA -1.811 54.113 55.803 0.202 0.000 0.919 781 Q CB 1.559 30.413 28.738 0.194 0.000 1.237 781 Q HN 0.084 nan 8.270 nan 0.000 0.434 782 P HA -0.034 nan 4.420 nan 0.000 0.268 782 P C -0.968 176.373 177.300 0.068 0.000 1.204 782 P CA 0.320 63.462 63.100 0.070 0.000 0.768 782 P CB 0.420 32.144 31.700 0.040 0.000 0.842 783 E N -0.201 120.038 120.200 0.065 0.000 2.320 783 E HA -0.199 4.359 4.350 0.348 0.000 0.234 783 E C -0.999 175.626 176.600 0.041 0.000 1.183 783 E CA 0.509 56.938 56.400 0.048 0.000 0.713 783 E CB -1.255 28.461 29.700 0.028 0.000 1.226 783 E HN 0.402 nan 8.360 nan 0.000 0.382 784 T N 0.129 114.728 114.554 0.074 0.000 2.876 784 T HA 0.396 4.955 4.350 0.348 0.000 0.289 784 T C -0.696 173.998 174.700 -0.011 0.000 1.014 784 T CA -0.256 61.840 62.100 -0.007 0.000 0.986 784 T CB 1.840 70.685 68.868 -0.039 0.000 1.021 784 T HN 0.117 nan 8.240 nan 0.000 0.458 785 S N 1.606 117.223 115.700 -0.140 0.000 2.554 785 S HA 0.659 5.338 4.470 0.348 0.000 0.278 785 S C -1.515 172.933 174.600 -0.254 0.000 1.242 785 S CA -0.425 57.729 58.200 -0.077 0.000 1.051 785 S CB 0.153 63.322 63.200 -0.051 0.000 0.986 785 S HN 0.541 nan 8.310 nan 0.000 0.502 786 Y N 1.636 121.971 120.300 0.059 0.000 2.442 786 Y HA 0.332 5.092 4.550 0.349 0.000 0.344 786 Y C -0.343 175.616 175.900 0.098 0.000 0.976 786 Y CA -1.058 57.093 58.100 0.085 0.000 1.040 786 Y CB 1.515 40.057 38.460 0.136 0.000 1.228 786 Y HN 0.560 nan 8.280 nan 0.000 0.451 787 D N 4.165 124.707 120.400 0.237 0.000 2.308 787 D HA 0.412 5.261 4.640 0.348 0.000 0.251 787 D C -0.512 176.017 176.300 0.382 0.000 1.127 787 D CA 0.323 54.468 54.000 0.241 0.000 0.876 787 D CB 1.316 42.221 40.800 0.176 0.000 1.176 787 D HN 0.380 nan 8.370 nan 0.000 0.446 788 I N 2.236 122.984 120.570 0.296 0.000 2.478 788 I HA 0.281 4.660 4.170 0.348 0.000 0.287 788 I C 0.011 176.234 176.117 0.176 0.000 1.042 788 I CA -0.742 60.727 61.300 0.282 0.000 1.067 788 I CB 1.469 39.593 38.000 0.208 0.000 1.233 788 I HN 0.242 nan 8.210 nan 0.000 0.431 789 K N 6.565 127.057 120.400 0.154 0.000 2.495 789 K HA 0.923 5.452 4.320 0.348 0.000 0.268 789 K C -1.135 175.575 176.600 0.184 0.000 1.008 789 K CA -1.006 55.331 56.287 0.083 0.000 0.882 789 K CB 2.958 35.421 32.500 -0.063 0.000 1.443 789 K HN 0.663 nan 8.250 nan 0.000 0.447 790 M N -0.893 118.824 119.600 0.195 0.000 2.755 790 M HA 0.434 5.123 4.480 0.348 0.000 0.273 790 M C -2.077 174.368 176.300 0.241 0.000 1.278 790 M CA -0.791 54.638 55.300 0.215 0.000 0.819 790 M CB 2.601 35.114 32.600 -0.145 0.000 1.694 790 M HN 0.768 nan 8.290 nan 0.000 0.460 791 Q N 0.447 120.383 119.800 0.227 0.000 2.426 791 Q HA 0.650 5.199 4.340 0.348 0.000 0.278 791 Q C -1.293 174.849 176.000 0.237 0.000 1.007 791 Q CA -1.153 54.751 55.803 0.168 0.000 0.850 791 Q CB 1.940 30.703 28.738 0.042 0.000 1.427 791 Q HN 1.114 nan 8.270 nan 0.000 0.391 792 C N 0.220 119.608 119.300 0.147 0.000 2.347 792 C HA 0.999 5.668 4.460 0.348 0.000 0.366 792 C C -0.185 174.787 174.990 -0.030 0.000 1.241 792 C CA -0.501 58.479 59.018 -0.063 0.000 2.360 792 C CB -0.351 27.198 27.740 -0.318 0.000 2.290 792 C HN 0.873 nan 8.230 nan 0.000 0.587 793 F N 0.050 119.793 119.950 -0.345 0.000 2.741 793 F HA 0.759 5.488 4.527 0.337 0.000 0.311 793 F C -0.971 174.677 175.800 -0.254 0.000 1.149 793 F CA -0.840 57.029 58.000 -0.218 0.000 0.930 793 F CB 0.662 39.590 39.000 -0.120 0.000 1.312 793 F HN 0.822 nan 8.300 nan 0.000 0.450 794 N N -1.049 117.701 118.700 0.083 0.000 3.479 794 N HA 0.301 5.250 4.740 0.348 0.000 0.336 794 N C -0.316 175.408 175.510 0.356 0.000 1.623 794 N CA -0.632 52.472 53.050 0.091 0.000 0.759 794 N CB 0.439 38.768 38.487 -0.263 0.000 2.016 794 N HN 0.698 nan 8.380 nan 0.000 0.637 795 E N -1.131 119.289 120.200 0.365 0.000 2.463 795 E HA 0.003 4.561 4.350 0.348 0.000 0.201 795 E C 0.879 177.558 176.600 0.132 0.000 1.045 795 E CA 0.990 57.518 56.400 0.213 0.000 0.872 795 E CB -0.362 29.428 29.700 0.149 0.000 0.797 795 E HN 0.709 nan 8.360 nan 0.000 0.538 796 G N 0.425 109.295 108.800 0.117 0.000 3.088 796 G HA2 0.367 4.536 3.960 0.348 0.000 0.217 796 G HA3 0.367 4.536 3.960 0.348 0.000 0.217 796 G C 0.543 175.483 174.900 0.067 0.000 1.159 796 G CA 0.233 45.376 45.100 0.071 0.000 0.760 796 G HN 0.421 nan 8.290 nan 0.000 0.550 797 G N -0.346 108.515 108.800 0.101 0.000 2.343 797 G HA2 0.136 4.305 3.960 0.348 0.000 0.562 797 G HA3 0.136 4.305 3.960 0.348 0.000 0.562 797 G C -1.275 173.704 174.900 0.131 0.000 1.269 797 G CA -0.897 44.254 45.100 0.085 0.000 1.011 797 G HN 0.272 nan 8.290 nan 0.000 0.498 798 E N -0.113 120.140 120.200 0.089 0.000 2.250 798 E HA 0.643 5.202 4.350 0.348 0.000 0.269 798 E C 0.849 177.455 176.600 0.009 0.000 1.018 798 E CA -0.039 56.430 56.400 0.115 0.000 0.873 798 E CB 1.503 31.257 29.700 0.090 0.000 1.134 798 E HN 0.868 nan 8.360 nan 0.000 0.403 799 S N 0.590 116.293 115.700 0.004 0.000 2.686 799 S HA 0.279 4.958 4.470 0.348 0.000 0.270 799 S C 0.261 174.770 174.600 -0.152 0.000 1.194 799 S CA -0.877 57.302 58.200 -0.035 0.000 0.990 799 S CB 0.499 63.709 63.200 0.017 0.000 1.029 799 S HN 0.444 nan 8.310 nan 0.000 0.560 800 E N -0.283 119.856 120.200 -0.101 0.000 2.425 800 E HA 0.157 4.715 4.350 0.348 0.000 0.258 800 E C -0.783 175.719 176.600 -0.163 0.000 1.151 800 E CA 0.125 56.440 56.400 -0.143 0.000 0.958 800 E CB 0.205 29.902 29.700 -0.004 0.000 0.968 800 E HN 0.510 nan 8.360 nan 0.000 0.451 801 F N 1.020 120.971 119.950 0.003 0.000 2.459 801 F HA 0.003 4.749 4.527 0.365 0.000 0.346 801 F C 1.422 177.242 175.800 0.033 0.000 1.128 801 F CA -0.385 57.606 58.000 -0.014 0.000 1.268 801 F CB 0.706 39.645 39.000 -0.100 0.000 1.161 801 F HN 0.345 nan 8.300 nan 0.000 0.583 802 S N 2.562 118.406 115.700 0.240 0.000 2.626 802 S HA 0.151 4.830 4.470 0.348 0.000 0.257 802 S C -0.010 174.690 174.600 0.167 0.000 1.288 802 S CA -1.243 57.071 58.200 0.188 0.000 0.980 802 S CB 0.298 63.568 63.200 0.116 0.000 0.975 802 S HN 0.667 nan 8.310 nan 0.000 0.577 803 N N -0.138 118.661 118.700 0.165 0.000 2.329 803 N HA -0.002 4.947 4.740 0.348 0.000 0.237 803 N C -0.673 174.869 175.510 0.053 0.000 1.258 803 N CA -0.281 52.839 53.050 0.115 0.000 0.866 803 N CB -0.250 38.301 38.487 0.108 0.000 1.102 803 N HN 0.455 nan 8.380 nan 0.000 0.440 804 V N 1.501 121.445 119.914 0.049 0.000 2.350 804 V HA 0.252 4.581 4.120 0.348 0.000 0.276 804 V C 0.400 176.524 176.094 0.051 0.000 1.028 804 V CA -0.606 61.722 62.300 0.047 0.000 0.860 804 V CB 0.856 32.706 31.823 0.044 0.000 0.990 804 V HN 0.621 nan 8.190 nan 0.000 0.453 805 M N 5.700 125.336 119.600 0.060 0.000 2.300 805 M HA 0.563 5.252 4.480 0.348 0.000 0.348 805 M C -0.586 175.771 176.300 0.096 0.000 1.151 805 M CA -0.341 54.994 55.300 0.059 0.000 1.046 805 M CB 1.964 34.590 32.600 0.044 0.000 1.647 805 M HN 0.402 nan 8.290 nan 0.000 0.451 806 I N 2.058 122.678 120.570 0.084 0.000 2.328 806 I HA 0.328 4.707 4.170 0.348 0.000 0.287 806 I C -0.557 175.620 176.117 0.101 0.000 1.012 806 I CA -0.347 61.011 61.300 0.096 0.000 1.195 806 I CB 1.350 39.391 38.000 0.068 0.000 1.350 806 I HN 0.651 nan 8.210 nan 0.000 0.464 807 C N 5.946 125.327 119.300 0.134 0.000 2.712 807 C HA 0.535 5.204 4.460 0.348 0.000 0.308 807 C C -0.316 174.771 174.990 0.162 0.000 1.201 807 C CA -0.253 58.842 59.018 0.129 0.000 1.554 807 C CB 1.879 29.692 27.740 0.122 0.000 2.117 807 C HN 0.846 nan 8.230 nan 0.000 0.480 808 E N 1.084 121.360 120.200 0.128 0.000 2.263 808 E HA 0.611 5.170 4.350 0.348 0.000 0.264 808 E C -0.012 176.663 176.600 0.125 0.000 0.923 808 E CA -0.300 56.180 56.400 0.133 0.000 0.802 808 E CB 1.978 31.726 29.700 0.080 0.000 1.228 808 E HN 0.848 nan 8.360 nan 0.000 0.417 809 T N -0.373 114.266 114.554 0.140 0.000 2.867 809 T HA 0.403 4.962 4.350 0.348 0.000 0.286 809 T C 0.163 174.902 174.700 0.065 0.000 1.022 809 T CA -0.788 61.371 62.100 0.100 0.000 0.933 809 T CB 0.678 69.618 68.868 0.120 0.000 1.280 809 T HN 0.259 nan 8.240 nan 0.000 0.566 810 K N 0.193 120.620 120.400 0.046 0.000 2.118 810 K HA 0.610 5.138 4.320 0.348 0.000 0.264 810 K C 0.497 177.115 176.600 0.030 0.000 1.000 810 K CA -0.773 55.533 56.287 0.031 0.000 0.929 810 K CB 1.122 33.633 32.500 0.018 0.000 1.021 810 K HN 0.780 nan 8.250 nan 0.000 0.463 811 A N 0.000 122.834 122.820 0.023 0.000 2.254 811 A HA 0.000 4.529 4.320 0.348 0.000 0.244 811 A CA 0.000 52.048 52.037 0.019 0.000 0.836 811 A CB 0.000 19.009 19.000 0.014 0.000 0.831 811 A HN 0.000 nan 8.150 nan 0.000 0.486