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 3kwt_1_A DATA FIRST_RESID 688 DATA SEQUENCE SAKISITVVC AQGLQAKDXX GSSDPYVTVQ VGKTKKRTKT IYGNLNPVWE DATA SEQUENCE ENFHFECHNS SDRIKVRVLD EDDDIKXXXX XXXXXESDDF LGQTIIEVRT DATA SEQUENCE LSGEMDVWYN LDKRXXXXXV SGAIRLHISV EI 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 688 S HA 0.000 nan 4.470 nan 0.000 0.327 688 S C 0.000 174.568 174.600 -0.054 0.000 1.055 688 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 688 S CB 0.000 63.207 63.200 0.011 0.000 0.593 689 A N 4.393 127.158 122.820 -0.092 0.000 2.359 689 A HA 0.775 5.095 4.320 -0.000 0.000 0.303 689 A C -0.735 176.820 177.584 -0.047 0.000 1.066 689 A CA -0.833 51.173 52.037 -0.052 0.000 0.730 689 A CB 1.191 20.170 19.000 -0.036 0.000 1.211 689 A HN 0.703 nan 8.150 nan 0.000 0.439 690 K N 2.303 122.698 120.400 -0.008 0.000 2.284 690 K HA 0.462 4.781 4.320 -0.000 0.000 0.287 690 K C -0.893 175.739 176.600 0.053 0.000 1.081 690 K CA 0.347 56.656 56.287 0.036 0.000 0.910 690 K CB 0.592 33.126 32.500 0.056 0.000 1.088 690 K HN 0.638 nan 8.250 nan 0.000 0.478 691 I N 1.518 122.137 120.570 0.082 0.000 2.359 691 I HA 0.139 4.309 4.170 -0.000 0.000 0.294 691 I C 0.179 176.323 176.117 0.045 0.000 0.987 691 I CA -0.490 60.851 61.300 0.068 0.000 1.225 691 I CB 1.812 39.859 38.000 0.078 0.000 1.366 691 I HN 0.411 nan 8.210 nan 0.000 0.466 692 S N 7.411 123.068 115.700 -0.071 0.000 2.456 692 S HA 0.697 5.167 4.470 -0.000 0.000 0.316 692 S C -0.726 173.807 174.600 -0.111 0.000 1.089 692 S CA -0.507 57.518 58.200 -0.292 0.000 1.101 692 S CB 0.368 63.375 63.200 -0.322 0.000 0.995 692 S HN 0.456 nan 8.310 nan 0.000 0.468 693 I N 4.350 124.905 120.570 -0.025 0.000 2.439 693 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 693 I C -0.331 175.864 176.117 0.129 0.000 1.021 693 I CA -0.517 60.837 61.300 0.090 0.000 1.091 693 I CB 2.311 40.419 38.000 0.180 0.000 1.242 693 I HN 0.439 nan 8.210 nan 0.000 0.439 694 T N 5.424 120.045 114.554 0.112 0.000 2.749 694 T HA 0.336 4.686 4.350 -0.000 0.000 0.287 694 T C 0.052 174.832 174.700 0.134 0.000 0.970 694 T CA -0.469 61.690 62.100 0.098 0.000 0.980 694 T CB 1.601 70.517 68.868 0.081 0.000 0.924 694 T HN 0.175 nan 8.240 nan 0.000 0.456 695 V N 5.384 125.402 119.914 0.173 0.000 2.372 695 V HA 0.080 4.200 4.120 -0.000 0.000 0.261 695 V C 1.266 177.491 176.094 0.218 0.000 1.055 695 V CA -0.042 62.361 62.300 0.173 0.000 0.930 695 V CB 0.548 32.455 31.823 0.140 0.000 1.031 695 V HN 0.834 nan 8.190 nan 0.000 0.479 696 V N 4.083 124.085 119.914 0.148 0.000 2.300 696 V HA 0.009 4.128 4.120 -0.000 0.000 0.241 696 V C 0.845 177.047 176.094 0.181 0.000 1.034 696 V CA 1.482 63.840 62.300 0.097 0.000 1.021 696 V CB 0.227 32.023 31.823 -0.045 0.000 0.662 696 V HN 1.043 nan 8.190 nan 0.000 0.458 697 C N -2.151 117.259 119.300 0.185 0.000 3.231 697 C HA 0.841 5.300 4.460 -0.000 0.000 0.343 697 C C -0.540 174.576 174.990 0.211 0.000 1.349 697 C CA -0.712 58.393 59.018 0.145 0.000 1.209 697 C CB 0.888 28.631 27.740 0.005 0.000 1.475 697 C HN 0.711 nan 8.230 nan 0.000 0.460 698 A N 0.539 123.473 122.820 0.191 0.000 2.485 698 A HA 0.945 5.265 4.320 -0.000 0.000 0.292 698 A C -1.242 176.503 177.584 0.267 0.000 1.147 698 A CA -0.395 51.826 52.037 0.307 0.000 0.750 698 A CB 1.934 21.157 19.000 0.371 0.000 1.331 698 A HN 1.264 nan 8.150 nan 0.000 0.419 699 Q N -0.432 119.551 119.800 0.307 0.000 2.345 699 Q HA 0.486 4.825 4.340 -0.000 0.000 0.275 699 Q C 0.243 176.298 176.000 0.093 0.000 1.063 699 Q CA 0.101 56.007 55.803 0.170 0.000 0.819 699 Q CB 1.780 30.592 28.738 0.124 0.000 1.356 699 Q HN 2.383 nan 8.270 nan 0.000 0.418 700 G N 3.078 111.899 108.800 0.036 0.000 2.249 700 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 700 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 700 G C -0.090 174.820 174.900 0.017 0.000 1.036 700 G CA 0.451 45.559 45.100 0.013 0.000 0.824 700 G HN 0.492 nan 8.290 nan 0.000 0.504 701 L N -0.844 120.394 121.223 0.026 0.000 2.485 701 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 701 L C 0.777 177.645 176.870 -0.003 0.000 1.207 701 L CA 0.126 54.974 54.840 0.012 0.000 0.855 701 L CB 0.637 42.710 42.059 0.023 0.000 1.114 701 L HN 0.198 nan 8.230 nan 0.000 0.485 702 Q N 2.047 121.837 119.800 -0.017 0.000 2.333 702 Q HA 0.567 4.907 4.340 -0.000 0.000 0.265 702 Q C -0.638 175.351 176.000 -0.018 0.000 0.989 702 Q CA -0.212 55.582 55.803 -0.015 0.000 0.842 702 Q CB 2.083 30.812 28.738 -0.015 0.000 1.262 702 Q HN 0.676 nan 8.270 nan 0.000 0.451 703 A N 3.168 125.984 122.820 -0.006 0.000 2.292 703 A HA 0.343 4.663 4.320 -0.000 0.000 0.319 703 A C 0.488 178.075 177.584 0.006 0.000 1.206 703 A CA -0.545 51.491 52.037 -0.001 0.000 0.835 703 A CB 0.524 19.529 19.000 0.008 0.000 1.164 703 A HN 0.887 nan 8.150 nan 0.000 0.505 704 K N 0.893 121.298 120.400 0.008 0.000 2.067 704 K HA -0.274 4.046 4.320 -0.000 0.000 0.226 704 K C 0.553 177.162 176.600 0.014 0.000 1.046 704 K CA 2.431 58.726 56.287 0.014 0.000 0.967 704 K CB -0.323 32.189 32.500 0.020 0.000 0.749 704 K HN 0.850 nan 8.250 nan 0.000 0.456 709 S N -0.799 114.915 115.700 0.023 0.000 2.973 709 S HA 0.897 5.367 4.470 -0.000 0.000 0.317 709 S C -1.073 173.545 174.600 0.029 0.000 1.196 709 S CA 0.388 58.603 58.200 0.025 0.000 0.894 709 S CB 1.718 64.937 63.200 0.033 0.000 1.292 709 S HN 1.241 nan 8.310 nan 0.000 0.614 710 S N 0.018 115.738 115.700 0.033 0.000 2.587 710 S HA 0.534 5.004 4.470 -0.000 0.000 0.269 710 S C -2.640 171.981 174.600 0.036 0.000 1.154 710 S CA -0.594 57.627 58.200 0.035 0.000 0.824 710 S CB 1.493 64.706 63.200 0.021 0.000 1.118 710 S HN 0.577 nan 8.310 nan 0.000 0.462 711 D N 3.199 123.618 120.400 0.032 0.000 2.460 711 D HA 0.377 5.017 4.640 -0.000 0.000 0.268 711 D C -2.634 173.668 176.300 0.003 0.000 1.153 711 D CA -1.153 52.821 54.000 -0.044 0.000 0.929 711 D CB 1.267 42.026 40.800 -0.069 0.000 1.015 711 D HN 0.307 nan 8.370 nan 0.000 0.502 712 P HA 0.178 nan 4.420 nan 0.000 0.279 712 P C -0.788 176.785 177.300 0.455 0.000 1.239 712 P CA -0.293 62.937 63.100 0.217 0.000 0.789 712 P CB 0.419 32.296 31.700 0.296 0.000 0.933 713 Y N 0.258 120.661 120.300 0.171 0.000 2.669 713 Y HA 0.813 5.363 4.550 -0.000 0.000 0.335 713 Y C -1.500 174.242 175.900 -0.263 0.000 1.116 713 Y CA -1.563 56.546 58.100 0.014 0.000 1.081 713 Y CB 0.804 39.258 38.460 -0.011 0.000 1.297 713 Y HN 0.087 nan 8.280 nan 0.000 0.484 714 V N 1.609 121.298 119.914 -0.374 0.000 2.656 714 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 714 V C -0.378 175.584 176.094 -0.220 0.000 1.051 714 V CA -0.397 61.629 62.300 -0.456 0.000 0.893 714 V CB 1.880 33.264 31.823 -0.731 0.000 0.999 714 V HN 1.028 nan 8.190 nan 0.000 0.426 715 T N 1.505 115.952 114.554 -0.178 0.000 2.902 715 T HA 0.828 5.178 4.350 -0.000 0.000 0.283 715 T C -0.755 173.823 174.700 -0.203 0.000 1.009 715 T CA -0.710 61.303 62.100 -0.145 0.000 1.051 715 T CB 1.784 70.627 68.868 -0.041 0.000 0.999 715 T HN 0.384 nan 8.240 nan 0.000 0.474 716 V N 2.625 122.400 119.914 -0.232 0.000 2.569 716 V HA 0.529 4.649 4.120 -0.000 0.000 0.301 716 V C -0.567 175.400 176.094 -0.211 0.000 1.044 716 V CA -0.780 61.382 62.300 -0.231 0.000 0.874 716 V CB 1.602 33.295 31.823 -0.217 0.000 1.002 716 V HN 1.056 nan 8.190 nan 0.000 0.424 717 Q N 3.320 122.946 119.800 -0.290 0.000 2.337 717 Q HA 0.786 5.126 4.340 -0.000 0.000 0.270 717 Q C -1.985 173.755 176.000 -0.434 0.000 1.043 717 Q CA -0.498 55.142 55.803 -0.271 0.000 0.794 717 Q CB 2.447 31.099 28.738 -0.143 0.000 1.281 717 Q HN 0.585 nan 8.270 nan 0.000 0.446 718 V N 4.292 123.905 119.914 -0.502 0.000 2.447 718 V HA 0.647 4.766 4.120 -0.000 0.000 0.292 718 V C 0.707 176.719 176.094 -0.136 0.000 1.021 718 V CA 0.255 62.311 62.300 -0.407 0.000 0.850 718 V CB 0.613 32.038 31.823 -0.664 0.000 1.005 718 V HN 1.119 nan 8.190 nan 0.000 0.426 719 G N 5.293 114.038 108.800 -0.090 0.000 2.561 719 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.289 719 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.289 719 G C 0.806 175.701 174.900 -0.008 0.000 1.169 719 G CA 0.744 45.831 45.100 -0.023 0.000 0.980 719 G HN 0.633 nan 8.290 nan 0.000 0.550 720 K N 0.681 121.097 120.400 0.027 0.000 2.366 720 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 720 K C 0.689 177.317 176.600 0.047 0.000 1.044 720 K CA 1.044 57.348 56.287 0.028 0.000 0.973 720 K CB 0.014 32.533 32.500 0.033 0.000 0.767 720 K HN 0.396 nan 8.250 nan 0.000 0.475 721 T N 1.622 116.228 114.554 0.088 0.000 2.767 721 T HA 0.207 4.557 4.350 -0.000 0.000 0.288 721 T C -0.577 174.232 174.700 0.182 0.000 0.963 721 T CA -0.413 61.779 62.100 0.152 0.000 1.019 721 T CB 1.510 70.529 68.868 0.251 0.000 0.923 721 T HN -0.023 nan 8.240 nan 0.000 0.468 722 K N 3.085 123.561 120.400 0.126 0.000 2.426 722 K HA 0.511 4.831 4.320 -0.000 0.000 0.254 722 K C -0.860 175.771 176.600 0.051 0.000 0.936 722 K CA -0.740 55.596 56.287 0.081 0.000 0.801 722 K CB 1.050 33.558 32.500 0.014 0.000 1.139 722 K HN 0.445 nan 8.250 nan 0.000 0.424 723 K N 2.480 122.879 120.400 -0.001 0.000 2.400 723 K HA 0.519 4.839 4.320 -0.000 0.000 0.246 723 K C -0.993 175.413 176.600 -0.323 0.000 0.995 723 K CA -1.133 55.051 56.287 -0.171 0.000 0.840 723 K CB 2.170 34.488 32.500 -0.303 0.000 1.293 723 K HN 0.680 nan 8.250 nan 0.000 0.445 724 R N -1.266 119.066 120.500 -0.280 0.000 2.771 724 R HA 0.390 4.730 4.340 -0.000 0.000 0.274 724 R C -0.464 175.837 176.300 0.001 0.000 0.987 724 R CA -0.912 55.075 56.100 -0.188 0.000 0.908 724 R CB 1.141 31.428 30.300 -0.021 0.000 1.213 724 R HN 0.681 nan 8.270 nan 0.000 0.468 725 T N -0.711 113.869 114.554 0.042 0.000 2.726 725 T HA 0.236 4.586 4.350 -0.000 0.000 0.294 725 T C 0.162 174.942 174.700 0.134 0.000 1.013 725 T CA -0.691 61.507 62.100 0.162 0.000 0.996 725 T CB 0.580 69.273 68.868 -0.291 0.000 1.016 725 T HN 0.552 nan 8.240 nan 0.000 0.529 726 K N 0.526 121.057 120.400 0.218 0.000 2.276 726 K HA 0.280 4.600 4.320 -0.000 0.000 0.259 726 K C 0.289 177.067 176.600 0.297 0.000 1.001 726 K CA -0.307 56.105 56.287 0.209 0.000 0.927 726 K CB 0.243 32.879 32.500 0.228 0.000 0.969 726 K HN 0.593 nan 8.250 nan 0.000 0.490 727 T N 2.314 116.964 114.554 0.160 0.000 2.869 727 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 727 T C 0.101 174.778 174.700 -0.039 0.000 0.987 727 T CA -0.380 61.759 62.100 0.066 0.000 1.109 727 T CB 0.374 69.106 68.868 -0.227 0.000 0.932 727 T HN 0.223 nan 8.240 nan 0.000 0.518 728 I N 3.248 123.795 120.570 -0.038 0.000 2.404 728 I HA 0.326 4.495 4.170 -0.000 0.000 0.293 728 I C -0.565 175.401 176.117 -0.252 0.000 0.992 728 I CA -0.866 60.363 61.300 -0.119 0.000 1.149 728 I CB 1.286 39.157 38.000 -0.214 0.000 1.315 728 I HN 0.637 nan 8.210 nan 0.000 0.446 729 Y N 2.160 122.487 120.300 0.046 0.000 2.323 729 Y HA 0.462 5.011 4.550 -0.001 0.000 0.331 729 Y C 1.318 177.230 175.900 0.020 0.000 1.092 729 Y CA -0.273 57.854 58.100 0.045 0.000 1.150 729 Y CB 1.466 39.951 38.460 0.042 0.000 1.200 729 Y HN 0.844 nan 8.280 nan 0.000 0.472 730 G N 3.042 111.929 108.800 0.146 0.000 2.371 730 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.299 730 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.299 730 G C -0.553 174.369 174.900 0.038 0.000 1.014 730 G CA 0.204 45.358 45.100 0.089 0.000 1.097 730 G HN 0.599 nan 8.290 nan 0.000 0.512 731 N N -0.629 118.075 118.700 0.007 0.000 2.542 731 N HA 0.289 5.029 4.740 -0.000 0.000 0.288 731 N C 1.001 176.488 175.510 -0.038 0.000 1.115 731 N CA -0.750 52.282 53.050 -0.029 0.000 0.924 731 N CB 1.264 39.709 38.487 -0.070 0.000 1.526 731 N HN 0.013 nan 8.380 nan 0.000 0.515 732 L N 1.460 122.669 121.223 -0.024 0.000 2.509 732 L HA 0.221 4.561 4.340 -0.000 0.000 0.222 732 L C 0.258 177.117 176.870 -0.019 0.000 1.123 732 L CA 0.528 55.360 54.840 -0.013 0.000 0.856 732 L CB 0.075 42.132 42.059 -0.003 0.000 0.985 732 L HN 0.356 nan 8.230 nan 0.000 0.456 733 N N 0.614 119.286 118.700 -0.046 0.000 2.696 733 N HA 0.233 4.973 4.740 -0.000 0.000 0.308 733 N C -2.497 172.928 175.510 -0.142 0.000 1.915 733 N CA -0.873 52.150 53.050 -0.046 0.000 0.906 733 N CB 0.828 39.306 38.487 -0.015 0.000 1.284 733 N HN 0.067 nan 8.380 nan 0.000 0.488 734 P HA 0.134 nan 4.420 nan 0.000 0.275 734 P C -0.162 176.690 177.300 -0.747 0.000 1.227 734 P CA -0.138 62.600 63.100 -0.604 0.000 0.781 734 P CB 1.657 32.784 31.700 -0.955 0.000 0.906 735 V N 4.350 123.899 119.914 -0.608 0.000 2.384 735 V HA 0.206 4.326 4.120 -0.000 0.000 0.287 735 V C 0.750 176.597 176.094 -0.411 0.000 1.020 735 V CA -0.263 61.800 62.300 -0.395 0.000 0.850 735 V CB 1.536 33.260 31.823 -0.166 0.000 0.987 735 V HN 0.711 nan 8.190 nan 0.000 0.436 736 W N 0.735 122.051 121.300 0.028 0.000 2.728 736 W HA 0.183 4.843 4.660 0.000 0.000 0.270 736 W C 0.937 177.461 176.519 0.008 0.000 1.150 736 W CA 0.040 57.407 57.345 0.036 0.000 1.518 736 W CB 0.126 29.630 29.460 0.074 0.000 1.069 736 W HN 0.705 nan 8.180 nan 0.000 0.590 737 E N 1.064 121.401 120.200 0.228 0.000 2.228 737 E HA -0.224 4.126 4.350 -0.000 0.000 0.213 737 E C -0.548 176.080 176.600 0.046 0.000 1.282 737 E CA 0.546 57.005 56.400 0.097 0.000 0.707 737 E CB -1.456 28.268 29.700 0.040 0.000 1.150 737 E HN 0.359 nan 8.360 nan 0.000 0.362 738 E N 0.837 121.054 120.200 0.029 0.000 2.210 738 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 738 E C -0.513 175.824 176.600 -0.438 0.000 0.883 738 E CA -0.594 55.686 56.400 -0.199 0.000 0.761 738 E CB 1.390 30.977 29.700 -0.188 0.000 1.156 738 E HN 0.199 nan 8.360 nan 0.000 0.412 739 N N 3.849 122.243 118.700 -0.511 0.000 2.421 739 N HA 0.330 5.070 4.740 -0.000 0.000 0.285 739 N C -1.363 173.786 175.510 -0.601 0.000 1.027 739 N CA -0.232 52.593 53.050 -0.375 0.000 0.918 739 N CB 0.695 39.116 38.487 -0.109 0.000 1.152 739 N HN 0.216 nan 8.380 nan 0.000 0.485 740 F N 1.460 121.414 119.950 0.006 0.000 2.577 740 F HA 0.440 4.967 4.527 -0.000 0.000 0.318 740 F C 0.290 175.982 175.800 -0.181 0.000 1.065 740 F CA -0.790 57.185 58.000 -0.042 0.000 0.929 740 F CB 1.765 40.748 39.000 -0.029 0.000 1.237 740 F HN 0.303 nan 8.300 nan 0.000 0.468 741 H N 1.622 120.593 119.070 -0.165 0.000 2.637 741 H HA 0.527 5.083 4.556 -0.000 0.000 0.363 741 H C -1.581 173.473 175.328 -0.456 0.000 1.131 741 H CA -0.783 55.176 56.048 -0.148 0.000 1.183 741 H CB 2.493 32.208 29.762 -0.080 0.000 1.637 741 H HN 0.428 nan 8.280 nan 0.000 0.531 742 F N 0.759 120.780 119.950 0.117 0.000 2.578 742 F HA 0.179 4.705 4.527 -0.001 0.000 0.311 742 F C 0.205 176.012 175.800 0.010 0.000 1.094 742 F CA -0.964 57.068 58.000 0.054 0.000 0.923 742 F CB 1.956 40.963 39.000 0.012 0.000 1.230 742 F HN 0.317 nan 8.300 nan 0.000 0.450 743 E N 1.673 121.966 120.200 0.156 0.000 2.167 743 E HA 0.202 4.552 4.350 -0.000 0.000 0.284 743 E C -0.932 175.593 176.600 -0.126 0.000 1.016 743 E CA -0.147 56.236 56.400 -0.028 0.000 0.817 743 E CB 1.754 31.456 29.700 0.002 0.000 1.080 743 E HN 0.599 nan 8.360 nan 0.000 0.397 744 C N 5.840 125.002 119.300 -0.231 0.000 2.281 744 C HA 0.338 4.798 4.460 -0.000 0.000 0.323 744 C C 0.669 175.469 174.990 -0.316 0.000 1.270 744 C CA -0.452 58.457 59.018 -0.182 0.000 1.559 744 C CB -0.511 27.184 27.740 -0.075 0.000 2.239 744 C HN 0.695 nan 8.230 nan 0.000 0.488 745 H N 3.656 122.742 119.070 0.026 0.000 2.528 745 H HA 0.246 4.802 4.556 -0.000 0.000 0.282 745 H C -0.219 175.115 175.328 0.009 0.000 1.097 745 H CA -0.033 56.026 56.048 0.018 0.000 1.121 745 H CB 0.209 29.982 29.762 0.019 0.000 1.590 745 H HN 0.652 nan 8.280 nan 0.000 0.553 746 N N 0.630 119.372 118.700 0.070 0.000 2.578 746 N HA -0.058 4.682 4.740 -0.000 0.000 0.282 746 N C 0.808 176.323 175.510 0.009 0.000 1.119 746 N CA -0.054 53.020 53.050 0.041 0.000 0.948 746 N CB 1.498 40.010 38.487 0.042 0.000 1.546 746 N HN 0.015 nan 8.380 nan 0.000 0.525 747 S N 1.265 116.967 115.700 0.004 0.000 2.442 747 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 747 S C 1.224 175.816 174.600 -0.014 0.000 1.007 747 S CA 1.478 59.673 58.200 -0.007 0.000 0.965 747 S CB -0.337 62.861 63.200 -0.004 0.000 0.773 747 S HN 0.511 nan 8.310 nan 0.000 0.504 748 S N 0.601 116.294 115.700 -0.011 0.000 2.562 748 S HA 0.131 4.601 4.470 -0.000 0.000 0.221 748 S C 0.167 174.750 174.600 -0.027 0.000 0.975 748 S CA -0.209 57.981 58.200 -0.017 0.000 0.918 748 S CB -0.531 62.662 63.200 -0.012 0.000 0.772 748 S HN 0.408 nan 8.310 nan 0.000 0.531 749 D N 2.392 122.775 120.400 -0.030 0.000 2.390 749 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 749 D C 0.363 176.621 176.300 -0.070 0.000 1.189 749 D CA 0.602 54.573 54.000 -0.048 0.000 0.887 749 D CB 0.442 41.212 40.800 -0.049 0.000 1.198 749 D HN 0.249 nan 8.370 nan 0.000 0.444 750 R N 0.358 120.800 120.500 -0.095 0.000 2.854 750 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 750 R C -0.608 175.586 176.300 -0.178 0.000 0.996 750 R CA -0.787 55.242 56.100 -0.118 0.000 0.961 750 R CB 1.543 31.781 30.300 -0.103 0.000 1.182 750 R HN 0.316 nan 8.270 nan 0.000 0.479 751 I N 1.637 122.087 120.570 -0.201 0.000 2.307 751 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 751 I C -0.158 175.817 176.117 -0.236 0.000 1.021 751 I CA -0.318 60.817 61.300 -0.275 0.000 1.224 751 I CB 1.171 39.007 38.000 -0.273 0.000 1.376 751 I HN 0.289 nan 8.210 nan 0.000 0.470 752 K N 6.856 127.118 120.400 -0.231 0.000 2.293 752 K HA 0.587 4.907 4.320 -0.000 0.000 0.267 752 K C -1.448 175.048 176.600 -0.174 0.000 1.010 752 K CA -0.473 55.711 56.287 -0.173 0.000 0.875 752 K CB 1.351 33.769 32.500 -0.137 0.000 1.106 752 K HN 0.417 nan 8.250 nan 0.000 0.450 753 V N 5.580 125.401 119.914 -0.156 0.000 2.409 753 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 753 V C -0.347 175.693 176.094 -0.089 0.000 1.020 753 V CA -0.788 61.421 62.300 -0.151 0.000 0.848 753 V CB 1.378 33.093 31.823 -0.179 0.000 0.990 753 V HN 0.787 nan 8.190 nan 0.000 0.430 754 R N 3.046 123.496 120.500 -0.083 0.000 2.621 754 R HA 0.783 5.123 4.340 -0.000 0.000 0.292 754 R C -1.456 174.755 176.300 -0.149 0.000 0.969 754 R CA -0.728 55.365 56.100 -0.011 0.000 0.887 754 R CB 2.657 33.038 30.300 0.136 0.000 1.180 754 R HN 0.514 nan 8.270 nan 0.000 0.450 755 V N 4.347 124.132 119.914 -0.215 0.000 2.547 755 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 755 V C -0.290 175.601 176.094 -0.339 0.000 1.040 755 V CA -0.775 61.355 62.300 -0.283 0.000 0.913 755 V CB 1.699 33.415 31.823 -0.179 0.000 0.992 755 V HN 0.461 nan 8.190 nan 0.000 0.449 756 L N 2.771 123.731 121.223 -0.439 0.000 2.409 756 L HA 0.577 4.917 4.340 -0.000 0.000 0.262 756 L C -1.034 175.644 176.870 -0.320 0.000 0.992 756 L CA -0.393 54.173 54.840 -0.456 0.000 0.817 756 L CB 2.203 43.733 42.059 -0.882 0.000 1.350 756 L HN 0.651 nan 8.230 nan 0.000 0.411 757 D N 1.556 121.880 120.400 -0.127 0.000 2.373 757 D HA 0.158 4.798 4.640 -0.000 0.000 0.227 757 D C -0.161 176.190 176.300 0.085 0.000 1.091 757 D CA -0.168 53.827 54.000 -0.009 0.000 0.840 757 D CB 1.079 41.882 40.800 0.004 0.000 1.060 757 D HN 0.521 nan 8.370 nan 0.000 0.502 758 E N 3.201 123.510 120.200 0.183 0.000 2.324 758 E HA 0.060 4.409 4.350 -0.000 0.000 0.271 758 E C -0.483 176.221 176.600 0.173 0.000 1.028 758 E CA -0.491 56.075 56.400 0.277 0.000 0.890 758 E CB 0.549 30.425 29.700 0.293 0.000 1.004 758 E HN 0.454 nan 8.360 nan 0.000 0.431 759 D N 3.408 123.901 120.400 0.155 0.000 2.548 759 D HA -0.124 4.516 4.640 -0.000 0.000 0.231 759 D C 0.475 176.850 176.300 0.125 0.000 1.142 759 D CA 0.239 54.310 54.000 0.118 0.000 0.866 759 D CB 0.715 41.573 40.800 0.097 0.000 1.190 759 D HN 0.417 nan 8.370 nan 0.000 0.469 760 D N 1.476 121.942 120.400 0.110 0.000 2.149 760 D HA -0.157 4.482 4.640 -0.000 0.000 0.198 760 D C 0.205 176.560 176.300 0.091 0.000 0.990 760 D CA 0.937 55.003 54.000 0.110 0.000 0.839 760 D CB -0.119 40.730 40.800 0.081 0.000 0.948 760 D HN 0.457 nan 8.370 nan 0.000 0.460 761 D N 0.222 120.665 120.400 0.073 0.000 2.600 761 D HA 0.041 4.680 4.640 -0.000 0.000 0.226 761 D C 1.414 177.746 176.300 0.052 0.000 1.119 761 D CA -0.067 53.965 54.000 0.053 0.000 1.051 761 D CB -0.474 40.352 40.800 0.044 0.000 1.106 761 D HN 0.187 nan 8.370 nan 0.000 0.491 762 I N 0.879 121.481 120.570 0.054 0.000 2.286 762 I HA -0.179 3.990 4.170 -0.000 0.000 0.248 762 I C 1.863 177.996 176.117 0.027 0.000 1.115 762 I CA 0.591 61.919 61.300 0.046 0.000 1.392 762 I CB -0.166 37.856 38.000 0.037 0.000 1.065 762 I HN 0.216 nan 8.210 nan 0.000 0.418 774 S N 1.450 117.183 115.700 0.056 0.000 2.513 774 S HA 0.249 4.719 4.470 -0.000 0.000 0.276 774 S C -0.845 173.806 174.600 0.084 0.000 1.254 774 S CA -0.418 57.821 58.200 0.065 0.000 1.053 774 S CB 0.496 63.724 63.200 0.046 0.000 0.958 774 S HN 0.104 nan 8.310 nan 0.000 0.491 775 D N 2.614 123.077 120.400 0.106 0.000 2.198 775 D HA 0.271 4.910 4.640 -0.000 0.000 0.247 775 D C -0.815 175.536 176.300 0.084 0.000 1.010 775 D CA -0.563 53.505 54.000 0.114 0.000 0.880 775 D CB 1.044 41.954 40.800 0.184 0.000 1.209 775 D HN 0.418 nan 8.370 nan 0.000 0.451 776 D N 0.659 121.100 120.400 0.069 0.000 2.455 776 D HA 0.025 4.665 4.640 -0.000 0.000 0.241 776 D C -0.180 176.167 176.300 0.077 0.000 1.138 776 D CA 0.117 54.160 54.000 0.071 0.000 0.877 776 D CB 0.281 41.108 40.800 0.045 0.000 1.187 776 D HN 0.169 nan 8.370 nan 0.000 0.451 777 F N 2.507 122.431 119.950 -0.044 0.000 2.445 777 F HA 0.163 4.690 4.527 -0.000 0.000 0.359 777 F C 0.557 176.328 175.800 -0.048 0.000 1.101 777 F CA -0.335 57.628 58.000 -0.062 0.000 1.177 777 F CB 0.413 39.383 39.000 -0.050 0.000 1.110 777 F HN 0.283 nan 8.300 nan 0.000 0.522 778 L N 5.781 126.596 121.223 -0.680 0.000 2.693 778 L HA 0.437 4.777 4.340 -0.000 0.000 0.235 778 L C 0.701 177.145 176.870 -0.710 0.000 1.127 778 L CA 0.274 54.789 54.840 -0.541 0.000 0.914 778 L CB -0.630 41.264 42.059 -0.274 0.000 1.193 778 L HN 0.915 nan 8.230 nan 0.000 0.502 779 G N 0.959 108.897 108.800 -1.437 0.000 2.362 779 G HA2 0.068 4.027 3.960 -0.000 0.000 0.656 779 G HA3 0.068 4.027 3.960 -0.000 0.000 0.656 779 G C -1.484 173.134 174.900 -0.470 0.000 1.376 779 G CA -0.677 43.921 45.100 -0.835 0.000 0.971 779 G HN 0.164 nan 8.290 nan 0.000 0.636 780 Q N -1.540 118.236 119.800 -0.040 0.000 2.501 780 Q HA 0.839 5.179 4.340 -0.000 0.000 0.288 780 Q C -1.074 174.934 176.000 0.013 0.000 1.051 780 Q CA -0.868 54.975 55.803 0.066 0.000 0.788 780 Q CB 2.479 31.364 28.738 0.245 0.000 1.469 780 Q HN 0.960 nan 8.270 nan 0.000 0.416 781 T N 0.824 115.347 114.554 -0.053 0.000 2.893 781 T HA 0.663 5.013 4.350 -0.000 0.000 0.293 781 T C -1.390 173.205 174.700 -0.175 0.000 1.027 781 T CA -0.620 61.408 62.100 -0.120 0.000 0.988 781 T CB 0.968 69.699 68.868 -0.228 0.000 1.043 781 T HN 0.547 nan 8.240 nan 0.000 0.461 782 I N 5.102 125.579 120.570 -0.155 0.000 2.418 782 I HA 0.499 4.669 4.170 -0.000 0.000 0.287 782 I C -0.785 175.232 176.117 -0.166 0.000 1.008 782 I CA -0.834 60.374 61.300 -0.152 0.000 1.104 782 I CB 1.814 39.758 38.000 -0.093 0.000 1.264 782 I HN 0.528 nan 8.210 nan 0.000 0.438 783 I N 5.599 126.052 120.570 -0.194 0.000 2.406 783 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 783 I C -0.005 176.047 176.117 -0.108 0.000 0.999 783 I CA -0.729 60.477 61.300 -0.157 0.000 1.124 783 I CB 1.408 39.282 38.000 -0.211 0.000 1.289 783 I HN 0.415 nan 8.210 nan 0.000 0.441 784 E N 4.894 125.055 120.200 -0.065 0.000 2.344 784 E HA 0.059 4.409 4.350 -0.000 0.000 0.270 784 E C 0.960 177.530 176.600 -0.049 0.000 1.021 784 E CA -0.019 56.350 56.400 -0.052 0.000 0.887 784 E CB 1.714 31.396 29.700 -0.030 0.000 0.997 784 E HN 0.405 nan 8.360 nan 0.000 0.429 785 V N 4.279 124.159 119.914 -0.056 0.000 2.407 785 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 785 V C 2.499 178.574 176.094 -0.031 0.000 1.055 785 V CA 2.095 64.365 62.300 -0.051 0.000 1.049 785 V CB -0.496 31.293 31.823 -0.058 0.000 0.662 785 V HN 0.685 nan 8.190 nan 0.000 0.455 786 R N 0.774 121.259 120.500 -0.025 0.000 2.170 786 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 786 R C 2.124 178.418 176.300 -0.010 0.000 1.145 786 R CA 2.135 58.226 56.100 -0.015 0.000 0.984 786 R CB -0.389 29.904 30.300 -0.013 0.000 0.869 786 R HN 0.701 nan 8.270 nan 0.000 0.455 787 T N -1.814 112.734 114.554 -0.009 0.000 3.081 787 T HA 0.172 4.522 4.350 -0.000 0.000 0.255 787 T C 0.903 175.605 174.700 0.003 0.000 1.113 787 T CA -0.146 61.954 62.100 0.001 0.000 1.082 787 T CB -0.058 68.815 68.868 0.009 0.000 0.939 787 T HN 0.056 nan 8.240 nan 0.000 0.506 788 L N 2.535 123.755 121.223 -0.005 0.000 2.410 788 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 788 L C 0.976 177.842 176.870 -0.007 0.000 1.152 788 L CA -0.710 54.127 54.840 -0.006 0.000 0.855 788 L CB 0.758 42.807 42.059 -0.018 0.000 1.129 788 L HN 0.144 nan 8.230 nan 0.000 0.463 789 S N 1.765 117.461 115.700 -0.007 0.000 2.121 789 S HA 0.176 4.646 4.470 -0.000 0.000 0.211 789 S C 1.280 175.873 174.600 -0.013 0.000 1.316 789 S CA 0.085 58.281 58.200 -0.007 0.000 1.061 789 S CB 0.018 63.215 63.200 -0.004 0.000 0.831 789 S HN 0.840 nan 8.310 nan 0.000 0.419 790 G N -0.351 108.442 108.800 -0.012 0.000 2.447 790 G HA2 0.210 4.170 3.960 -0.000 0.000 0.211 790 G HA3 0.210 4.170 3.960 -0.000 0.000 0.211 790 G C 0.079 174.961 174.900 -0.030 0.000 1.184 790 G CA 0.218 45.311 45.100 -0.012 0.000 0.813 790 G HN 0.581 nan 8.290 nan 0.000 0.540 791 E N -0.077 120.101 120.200 -0.037 0.000 2.311 791 E HA 0.486 4.836 4.350 -0.000 0.000 0.281 791 E C -0.969 175.581 176.600 -0.083 0.000 0.905 791 E CA -0.698 55.653 56.400 -0.082 0.000 0.778 791 E CB 1.305 30.998 29.700 -0.012 0.000 1.240 791 E HN 0.289 nan 8.360 nan 0.000 0.410 792 M N 2.254 121.747 119.600 -0.177 0.000 2.484 792 M HA 0.586 5.066 4.480 -0.000 0.000 0.289 792 M C -1.667 174.570 176.300 -0.105 0.000 1.206 792 M CA -0.986 54.258 55.300 -0.093 0.000 0.892 792 M CB 2.333 34.904 32.600 -0.048 0.000 1.712 792 M HN 0.273 nan 8.290 nan 0.000 0.462 793 D N 2.569 122.987 120.400 0.029 0.000 2.471 793 D HA 0.654 5.294 4.640 -0.000 0.000 0.245 793 D C -1.864 174.422 176.300 -0.022 0.000 1.116 793 D CA -0.222 53.827 54.000 0.082 0.000 0.853 793 D CB 1.973 42.876 40.800 0.172 0.000 1.123 793 D HN 0.552 nan 8.370 nan 0.000 0.540 794 V N 3.942 123.793 119.914 -0.104 0.000 2.760 794 V HA 0.435 4.555 4.120 -0.000 0.000 0.309 794 V C -0.756 175.146 176.094 -0.319 0.000 1.077 794 V CA -0.910 61.257 62.300 -0.223 0.000 0.910 794 V CB 2.127 33.725 31.823 -0.375 0.000 1.008 794 V HN 0.457 nan 8.190 nan 0.000 0.424 795 W N 3.488 124.618 121.300 -0.283 0.000 2.361 795 W HA 0.641 5.301 4.660 -0.000 0.000 0.309 795 W C -0.755 175.561 176.519 -0.338 0.000 1.122 795 W CA -0.174 57.062 57.345 -0.182 0.000 1.208 795 W CB 1.007 30.417 29.460 -0.083 0.000 1.246 795 W HN 0.480 nan 8.180 nan 0.000 0.490 796 Y N 3.024 123.481 120.300 0.263 0.000 2.352 796 Y HA 0.275 4.825 4.550 0.000 0.000 0.339 796 Y C 0.494 176.495 175.900 0.168 0.000 0.992 796 Y CA -1.255 56.942 58.100 0.161 0.000 1.100 796 Y CB 0.822 39.332 38.460 0.083 0.000 1.192 796 Y HN 0.278 nan 8.280 nan 0.000 0.458 797 N N 3.210 122.059 118.700 0.249 0.000 2.483 797 N HA 0.151 4.891 4.740 -0.000 0.000 0.264 797 N C -0.638 174.960 175.510 0.146 0.000 1.197 797 N CA -0.056 53.093 53.050 0.165 0.000 0.927 797 N CB 0.829 39.376 38.487 0.099 0.000 1.065 797 N HN 0.585 nan 8.380 nan 0.000 0.461 798 L N 2.251 123.536 121.223 0.103 0.000 2.410 798 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 798 L C 0.312 177.200 176.870 0.030 0.000 1.144 798 L CA -0.190 54.678 54.840 0.046 0.000 0.863 798 L CB 0.352 42.407 42.059 -0.008 0.000 1.140 798 L HN 0.266 nan 8.230 nan 0.000 0.463 799 D N 4.243 124.668 120.400 0.041 0.000 2.264 799 D HA 0.345 4.985 4.640 -0.000 0.000 0.250 799 D C -0.225 176.124 176.300 0.081 0.000 1.113 799 D CA -0.029 54.006 54.000 0.059 0.000 0.871 799 D CB 1.990 42.832 40.800 0.069 0.000 1.167 799 D HN 0.326 nan 8.370 nan 0.000 0.447 800 K N 1.511 121.957 120.400 0.076 0.000 2.498 800 K HA 0.281 4.601 4.320 -0.000 0.000 0.254 800 K C 0.112 176.770 176.600 0.097 0.000 0.933 800 K CA -0.799 55.562 56.287 0.123 0.000 0.806 800 K CB 2.168 34.694 32.500 0.044 0.000 1.301 800 K HN 0.157 nan 8.250 nan 0.000 0.432 808 S N 3.004 118.702 115.700 -0.003 0.000 2.554 808 S HA 0.703 5.173 4.470 -0.000 0.000 0.226 808 S C 1.160 175.758 174.600 -0.003 0.000 0.980 808 S CA 0.577 58.768 58.200 -0.015 0.000 0.939 808 S CB 0.409 63.590 63.200 -0.032 0.000 0.832 808 S HN 2.324 nan 8.310 nan 0.000 0.486 809 G N 1.473 110.281 108.800 0.014 0.000 2.632 809 G HA2 0.229 4.189 3.960 -0.000 0.000 0.224 809 G HA3 0.229 4.189 3.960 -0.000 0.000 0.224 809 G C -0.462 174.492 174.900 0.089 0.000 1.341 809 G CA -0.487 44.638 45.100 0.041 0.000 0.880 809 G HN 1.152 nan 8.290 nan 0.000 0.566 810 A N -1.271 121.653 122.820 0.173 0.000 2.606 810 A HA 0.858 5.178 4.320 -0.000 0.000 0.293 810 A C -0.905 176.947 177.584 0.447 0.000 1.082 810 A CA 0.353 52.572 52.037 0.302 0.000 0.685 810 A CB 1.715 20.899 19.000 0.306 0.000 1.284 810 A HN 2.299 nan 8.150 nan 0.000 0.408 811 I N 0.422 121.249 120.570 0.428 0.000 2.533 811 I HA 0.635 4.804 4.170 -0.000 0.000 0.290 811 I C -0.367 175.766 176.117 0.026 0.000 1.056 811 I CA -0.669 60.781 61.300 0.249 0.000 1.057 811 I CB 1.506 39.614 38.000 0.181 0.000 1.240 811 I HN 0.784 nan 8.210 nan 0.000 0.423 812 R N 7.895 128.137 120.500 -0.431 0.000 2.294 812 R HA 0.696 5.036 4.340 -0.000 0.000 0.319 812 R C -1.952 174.201 176.300 -0.245 0.000 0.984 812 R CA -0.506 55.127 56.100 -0.778 0.000 0.861 812 R CB 1.037 30.402 30.300 -1.559 0.000 1.104 812 R HN 0.689 nan 8.270 nan 0.000 0.451 813 L N 3.917 125.088 121.223 -0.087 0.000 2.408 813 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 813 L C -0.635 176.277 176.870 0.070 0.000 0.986 813 L CA -0.968 53.904 54.840 0.055 0.000 0.820 813 L CB 2.085 44.235 42.059 0.152 0.000 1.303 813 L HN 0.626 nan 8.230 nan 0.000 0.411 814 H N 4.666 123.730 119.070 -0.010 0.000 2.511 814 H HA 0.602 5.158 4.556 -0.000 0.000 0.328 814 H C -1.559 173.773 175.328 0.006 0.000 1.044 814 H CA -0.451 55.590 56.048 -0.011 0.000 1.212 814 H CB 1.678 31.424 29.762 -0.028 0.000 1.428 814 H HN 0.496 nan 8.280 nan 0.000 0.483 815 I N 4.086 124.384 120.570 -0.452 0.000 2.533 815 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 815 I C -0.501 175.430 176.117 -0.310 0.000 1.056 815 I CA -0.573 60.578 61.300 -0.249 0.000 1.057 815 I CB 2.104 40.047 38.000 -0.096 0.000 1.240 815 I HN 0.558 nan 8.210 nan 0.000 0.423 816 S N 5.720 121.308 115.700 -0.187 0.000 2.549 816 S HA 0.863 5.333 4.470 -0.000 0.000 0.280 816 S C -0.875 173.691 174.600 -0.055 0.000 1.109 816 S CA -0.667 57.461 58.200 -0.120 0.000 0.905 816 S CB 2.133 65.286 63.200 -0.079 0.000 1.081 816 S HN 0.559 nan 8.310 nan 0.000 0.477 817 V N -0.325 119.570 119.914 -0.033 0.000 2.604 817 V HA 0.770 4.890 4.120 -0.000 0.000 0.305 817 V C -0.547 175.547 176.094 0.001 0.000 1.043 817 V CA -0.597 61.695 62.300 -0.013 0.000 0.888 817 V CB 1.379 33.192 31.823 -0.017 0.000 0.995 817 V HN 1.105 nan 8.190 nan 0.000 0.429 818 E N 4.126 124.333 120.200 0.011 0.000 2.212 818 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 818 E C 0.164 176.769 176.600 0.008 0.000 0.902 818 E CA -0.880 55.530 56.400 0.016 0.000 0.779 818 E CB 2.376 32.095 29.700 0.032 0.000 1.172 818 E HN 1.019 nan 8.360 nan 0.000 0.409 819 I N 0.000 120.575 120.570 0.008 0.000 2.984 819 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 819 I CA 0.000 61.303 61.300 0.004 0.000 1.566 819 I CB 0.000 38.004 38.000 0.007 0.000 1.214 819 I HN 0.000 nan 8.210 nan 0.000 0.494