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 2o6v_1_H DATA FIRST_RESID 702 DATA SEQUENCE QIFVKTLTGK TITLEVEPSD TIENVKAKIQ DKEGIPPDQQ RLIFAGRQLE DATA SEQUENCE DGRTLSDYNI QRESTLHLVL RLRGG 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 702 Q HA 0.000 nan 4.340 nan 0.000 0.000 702 Q C 0.000 176.108 176.000 0.180 0.000 0.000 702 Q CA 0.000 55.866 55.803 0.105 0.000 0.000 702 Q CB 0.000 28.810 28.738 0.121 0.000 0.000 703 I N -0.308 120.383 120.570 0.202 0.000 3.067 703 I HA 0.718 4.887 4.170 -0.002 0.000 0.312 703 I C -1.101 175.358 176.117 0.570 0.000 1.073 703 I CA -1.234 60.233 61.300 0.278 0.000 1.016 703 I CB 2.405 40.447 38.000 0.070 0.000 1.227 703 I HN 0.412 nan 8.210 nan 0.000 0.456 704 F N 2.216 122.140 119.950 -0.044 0.000 2.482 704 F HA 0.627 5.153 4.527 -0.002 0.000 0.331 704 F C -0.460 175.302 175.800 -0.063 0.000 1.115 704 F CA -1.306 56.667 58.000 -0.045 0.000 0.955 704 F CB 2.274 41.249 39.000 -0.041 0.000 1.136 704 F HN 0.100 nan 8.300 nan 0.000 0.452 705 V N 3.805 123.783 119.914 0.106 0.000 2.378 705 V HA 0.311 4.430 4.120 -0.002 0.000 0.288 705 V C -0.399 175.706 176.094 0.018 0.000 1.016 705 V CA -0.802 61.519 62.300 0.035 0.000 0.840 705 V CB 1.715 33.549 31.823 0.019 0.000 0.994 705 V HN 0.650 nan 8.190 nan 0.000 0.431 706 K N 3.046 123.438 120.400 -0.013 0.000 2.292 706 K HA 0.617 4.936 4.320 -0.002 0.000 0.257 706 K C 0.248 176.900 176.600 0.087 0.000 0.940 706 K CA -0.449 55.848 56.287 0.017 0.000 0.811 706 K CB 1.718 34.211 32.500 -0.013 0.000 1.120 706 K HN 0.834 nan 8.250 nan 0.000 0.428 707 T N 0.472 115.075 114.554 0.081 0.000 2.816 707 T HA 0.144 4.493 4.350 -0.002 0.000 0.282 707 T C 1.061 175.829 174.700 0.114 0.000 0.993 707 T CA -0.873 61.280 62.100 0.089 0.000 0.994 707 T CB 0.559 69.457 68.868 0.050 0.000 1.025 707 T HN 0.343 nan 8.240 nan 0.000 0.529 708 L N 1.702 122.977 121.223 0.085 0.000 2.610 708 L HA 0.109 4.448 4.340 -0.002 0.000 0.232 708 L C 2.195 179.090 176.870 0.041 0.000 1.149 708 L CA 1.415 56.290 54.840 0.059 0.000 0.872 708 L CB -1.509 40.561 42.059 0.018 0.000 0.992 708 L HN 1.079 nan 8.230 nan 0.000 0.447 709 T N -5.387 109.192 114.554 0.041 0.000 3.134 709 T HA 0.387 4.736 4.350 -0.002 0.000 0.260 709 T C 1.344 176.062 174.700 0.031 0.000 1.027 709 T CA 0.361 62.478 62.100 0.029 0.000 0.913 709 T CB 0.534 69.415 68.868 0.021 0.000 1.046 709 T HN 0.340 nan 8.240 nan 0.000 0.553 710 G N 1.704 110.531 108.800 0.044 0.000 2.195 710 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.246 710 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.246 710 G C 0.025 174.943 174.900 0.030 0.000 0.984 710 G CA 0.160 45.284 45.100 0.040 0.000 0.633 710 G HN 0.849 nan 8.290 nan 0.000 0.525 711 K N 1.296 121.711 120.400 0.026 0.000 2.382 711 K HA 0.494 4.813 4.320 -0.002 0.000 0.275 711 K C -0.312 176.295 176.600 0.011 0.000 1.009 711 K CA 0.760 57.055 56.287 0.013 0.000 0.970 711 K CB 0.277 32.784 32.500 0.012 0.000 0.934 711 K HN 0.148 nan 8.250 nan 0.000 0.479 712 T N 4.435 118.983 114.554 -0.011 0.000 2.906 712 T HA 0.584 4.933 4.350 -0.002 0.000 0.295 712 T C -0.783 173.883 174.700 -0.057 0.000 1.061 712 T CA -0.840 61.242 62.100 -0.030 0.000 1.000 712 T CB 0.957 69.794 68.868 -0.050 0.000 1.103 712 T HN 0.683 nan 8.240 nan 0.000 0.486 713 I N -1.526 119.001 120.570 -0.072 0.000 2.685 713 I HA 0.523 4.692 4.170 -0.002 0.000 0.289 713 I C -0.694 175.361 176.117 -0.104 0.000 1.292 713 I CA -0.869 60.383 61.300 -0.081 0.000 1.050 713 I CB 2.003 39.978 38.000 -0.042 0.000 1.301 713 I HN 0.411 nan 8.210 nan 0.000 0.425 714 T N 6.432 120.901 114.554 -0.141 0.000 2.899 714 T HA 0.662 5.011 4.350 -0.002 0.000 0.295 714 T C -0.191 174.478 174.700 -0.051 0.000 1.033 714 T CA -0.206 61.811 62.100 -0.139 0.000 1.084 714 T CB 1.073 69.839 68.868 -0.171 0.000 0.979 714 T HN 0.427 nan 8.240 nan 0.000 0.532 715 L N 1.865 123.083 121.223 -0.008 0.000 2.455 715 L HA 0.471 4.810 4.340 -0.002 0.000 0.264 715 L C -0.419 176.460 176.870 0.015 0.000 0.968 715 L CA -0.894 53.948 54.840 0.003 0.000 0.827 715 L CB 2.372 44.437 42.059 0.009 0.000 1.317 715 L HN 0.459 nan 8.230 nan 0.000 0.407 716 E N 3.104 123.308 120.200 0.006 0.000 2.176 716 E HA 0.721 5.070 4.350 -0.002 0.000 0.267 716 E C -1.348 175.255 176.600 0.005 0.000 0.893 716 E CA -0.221 56.184 56.400 0.009 0.000 0.761 716 E CB 2.402 32.104 29.700 0.004 0.000 1.133 716 E HN 0.434 nan 8.360 nan 0.000 0.409 717 V N 0.171 120.088 119.914 0.005 0.000 2.540 717 V HA -0.001 4.118 4.120 -0.002 0.000 0.268 717 V C -0.197 175.895 176.094 -0.002 0.000 1.799 717 V CA -1.400 60.900 62.300 0.001 0.000 0.802 717 V CB 0.010 31.832 31.823 -0.000 0.000 1.348 717 V HN 0.669 nan 8.190 nan 0.000 0.417 718 E N 3.441 123.639 120.200 -0.003 0.000 2.485 718 E HA 0.077 4.426 4.350 -0.002 0.000 0.266 718 E C -1.941 174.654 176.600 -0.009 0.000 1.137 718 E CA -0.506 55.891 56.400 -0.006 0.000 1.010 718 E CB 0.179 29.876 29.700 -0.004 0.000 0.986 718 E HN 0.569 nan 8.360 nan 0.000 0.460 719 P HA -0.177 nan 4.420 nan 0.000 0.219 719 P C 1.379 178.675 177.300 -0.007 0.000 1.146 719 P CA 2.001 65.093 63.100 -0.014 0.000 0.808 719 P CB -0.031 31.660 31.700 -0.015 0.000 0.779 720 S N -0.676 115.020 115.700 -0.006 0.000 2.442 720 S HA -0.112 4.357 4.470 -0.002 0.000 0.236 720 S C 0.920 175.520 174.600 0.001 0.000 1.007 720 S CA 0.967 59.164 58.200 -0.004 0.000 0.965 720 S CB -1.035 62.162 63.200 -0.005 0.000 0.773 720 S HN 0.098 nan 8.310 nan 0.000 0.504 721 D N 2.911 123.312 120.400 0.002 0.000 2.382 721 D HA 0.285 4.924 4.640 -0.002 0.000 0.259 721 D C 0.895 177.205 176.300 0.016 0.000 1.224 721 D CA 0.270 54.274 54.000 0.006 0.000 0.894 721 D CB 0.846 41.648 40.800 0.003 0.000 1.127 721 D HN 0.491 nan 8.370 nan 0.000 0.487 722 T N -0.689 113.878 114.554 0.022 0.000 2.795 722 T HA 0.053 4.402 4.350 -0.002 0.000 0.314 722 T C 1.915 176.641 174.700 0.043 0.000 1.069 722 T CA -0.698 61.428 62.100 0.042 0.000 1.071 722 T CB 0.529 69.419 68.868 0.037 0.000 0.988 722 T HN 0.462 nan 8.240 nan 0.000 0.543 723 I N -0.510 120.099 120.570 0.065 0.000 2.454 723 I HA -0.126 4.043 4.170 -0.002 0.000 0.254 723 I C 2.349 178.481 176.117 0.025 0.000 1.156 723 I CA 1.574 62.896 61.300 0.037 0.000 1.433 723 I CB -0.769 37.251 38.000 0.034 0.000 1.082 723 I HN 0.901 nan 8.210 nan 0.000 0.432 724 E N 1.380 121.598 120.200 0.031 0.000 2.153 724 E HA -0.232 4.116 4.350 -0.002 0.000 0.194 724 E C 1.504 178.113 176.600 0.015 0.000 0.988 724 E CA 1.355 57.768 56.400 0.022 0.000 0.811 724 E CB -0.584 29.130 29.700 0.024 0.000 0.746 724 E HN 0.569 nan 8.360 nan 0.000 0.466 725 N N 0.961 119.670 118.700 0.015 0.000 2.270 725 N HA -0.082 4.657 4.740 -0.002 0.000 0.181 725 N C 1.999 177.513 175.510 0.006 0.000 1.016 725 N CA 1.199 54.255 53.050 0.010 0.000 0.870 725 N CB -0.093 38.399 38.487 0.009 0.000 0.979 725 N HN 0.109 nan 8.380 nan 0.000 0.431 726 V N 1.849 121.766 119.914 0.006 0.000 2.307 726 V HA -0.186 3.932 4.120 -0.002 0.000 0.245 726 V C 2.197 178.292 176.094 0.002 0.000 1.045 726 V CA 1.472 63.772 62.300 0.001 0.000 1.024 726 V CB -0.374 31.445 31.823 -0.006 0.000 0.651 726 V HN 0.265 nan 8.190 nan 0.000 0.449 727 K N 0.305 120.708 120.400 0.005 0.000 2.103 727 K HA -0.161 4.158 4.320 -0.002 0.000 0.207 727 K C 2.305 178.908 176.600 0.005 0.000 1.048 727 K CA 1.473 57.763 56.287 0.006 0.000 0.930 727 K CB -0.441 32.065 32.500 0.009 0.000 0.716 727 K HN 0.482 nan 8.250 nan 0.000 0.444 728 A N 1.819 124.643 122.820 0.005 0.000 1.883 728 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 728 A C 1.914 179.499 177.584 0.002 0.000 1.186 728 A CA 1.714 53.754 52.037 0.004 0.000 0.624 728 A CB -0.325 18.678 19.000 0.005 0.000 0.822 728 A HN 0.191 nan 8.150 nan 0.000 0.444 729 K N -0.505 119.896 120.400 0.001 0.000 2.148 729 K HA 0.021 4.340 4.320 -0.002 0.000 0.204 729 K C 1.700 178.299 176.600 -0.002 0.000 1.050 729 K CA 1.347 57.634 56.287 -0.001 0.000 0.942 729 K CB -0.287 32.212 32.500 -0.001 0.000 0.724 729 K HN 0.557 nan 8.250 nan 0.000 0.446 730 I N 0.860 121.430 120.570 -0.000 0.000 2.252 730 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 730 I C 2.728 178.845 176.117 -0.000 0.000 1.102 730 I CA 1.101 62.401 61.300 -0.001 0.000 1.385 730 I CB -0.199 37.803 38.000 0.002 0.000 1.064 730 I HN 0.276 nan 8.210 nan 0.000 0.414 731 Q N 0.829 120.630 119.800 0.001 0.000 2.096 731 Q HA -0.300 4.039 4.340 -0.002 0.000 0.204 731 Q C 1.977 177.977 176.000 -0.001 0.000 0.982 731 Q CA 2.074 57.878 55.803 0.001 0.000 0.850 731 Q CB -0.114 28.625 28.738 0.002 0.000 0.901 731 Q HN 0.444 nan 8.270 nan 0.000 0.422 732 D N -0.279 120.121 120.400 -0.001 0.000 2.149 732 D HA -0.145 4.494 4.640 -0.002 0.000 0.201 732 D C 1.694 177.991 176.300 -0.005 0.000 0.972 732 D CA 0.826 54.825 54.000 -0.003 0.000 0.835 732 D CB 0.219 41.018 40.800 -0.003 0.000 0.966 732 D HN 0.107 nan 8.370 nan 0.000 0.476 733 K N 0.050 120.446 120.400 -0.006 0.000 2.116 733 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 733 K C 1.013 177.607 176.600 -0.009 0.000 1.052 733 K CA 0.851 57.133 56.287 -0.009 0.000 0.952 733 K CB 0.366 32.859 32.500 -0.011 0.000 0.729 733 K HN 0.151 nan 8.250 nan 0.000 0.446 734 E N -1.444 118.753 120.200 -0.006 0.000 2.743 734 E HA 0.124 4.473 4.350 -0.002 0.000 0.222 734 E C 0.495 177.093 176.600 -0.002 0.000 0.959 734 E CA 0.335 56.732 56.400 -0.005 0.000 1.198 734 E CB 1.065 30.762 29.700 -0.004 0.000 1.100 734 E HN 0.344 nan 8.360 nan 0.000 0.518 735 G N 1.988 110.787 108.800 -0.002 0.000 2.166 735 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 735 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 735 G C 0.335 175.236 174.900 0.001 0.000 0.986 735 G CA 0.249 45.349 45.100 -0.000 0.000 0.683 735 G HN 0.200 nan 8.290 nan 0.000 0.527 736 I N 1.319 121.890 120.570 0.002 0.000 2.363 736 I HA 0.230 4.399 4.170 -0.002 0.000 0.292 736 I C -1.802 174.318 176.117 0.005 0.000 1.075 736 I CA -3.214 58.088 61.300 0.004 0.000 1.333 736 I CB 0.119 38.122 38.000 0.006 0.000 1.415 736 I HN -0.141 nan 8.210 nan 0.000 0.502 737 P HA 0.000 nan 4.420 nan 0.000 0.263 737 P C -1.529 175.775 177.300 0.007 0.000 1.175 737 P CA -0.648 62.455 63.100 0.005 0.000 0.761 737 P CB 0.060 31.763 31.700 0.005 0.000 0.794 738 P HA -0.234 nan 4.420 nan 0.000 0.217 738 P C 0.539 177.845 177.300 0.010 0.000 1.148 738 P CA 1.815 64.920 63.100 0.008 0.000 0.828 738 P CB -0.083 31.622 31.700 0.008 0.000 0.783 739 D N -0.992 119.414 120.400 0.009 0.000 2.323 739 D HA -0.103 4.535 4.640 -0.002 0.000 0.209 739 D C 1.996 178.302 176.300 0.010 0.000 0.973 739 D CA 0.492 54.498 54.000 0.010 0.000 0.874 739 D CB -0.843 39.963 40.800 0.009 0.000 0.930 739 D HN 0.092 nan 8.370 nan 0.000 0.521 740 Q N -0.112 119.694 119.800 0.009 0.000 2.378 740 Q HA 0.103 4.442 4.340 -0.002 0.000 0.205 740 Q C 0.251 176.258 176.000 0.011 0.000 0.954 740 Q CA 0.536 56.345 55.803 0.009 0.000 0.901 740 Q CB 0.160 28.903 28.738 0.008 0.000 0.981 740 Q HN 0.435 nan 8.270 nan 0.000 0.483 741 Q N 0.329 120.136 119.800 0.012 0.000 2.306 741 Q HA 0.333 4.672 4.340 -0.002 0.000 0.241 741 Q C -0.562 175.447 176.000 0.015 0.000 0.948 741 Q CA -0.086 55.725 55.803 0.014 0.000 0.886 741 Q CB 0.953 29.698 28.738 0.013 0.000 1.227 741 Q HN -0.116 nan 8.270 nan 0.000 0.457 742 R N 2.265 122.776 120.500 0.018 0.000 2.631 742 R HA 0.351 4.690 4.340 -0.002 0.000 0.289 742 R C -1.189 175.124 176.300 0.022 0.000 1.303 742 R CA -0.295 55.815 56.100 0.018 0.000 0.989 742 R CB 0.575 30.886 30.300 0.018 0.000 1.208 742 R HN 0.615 nan 8.270 nan 0.000 0.461 743 L N 4.155 125.385 121.223 0.012 0.000 2.371 743 L HA 0.533 4.872 4.340 -0.002 0.000 0.272 743 L C 0.403 177.280 176.870 0.012 0.000 1.124 743 L CA -0.193 54.653 54.840 0.011 0.000 0.816 743 L CB 0.689 42.737 42.059 -0.018 0.000 1.129 743 L HN 0.391 nan 8.230 nan 0.000 0.448 744 I N 2.430 123.037 120.570 0.061 0.000 2.730 744 I HA 0.431 4.600 4.170 -0.002 0.000 0.298 744 I C -1.280 174.948 176.117 0.185 0.000 1.089 744 I CA -0.538 60.813 61.300 0.085 0.000 1.041 744 I CB 2.677 40.737 38.000 0.100 0.000 1.235 744 I HN 0.347 nan 8.210 nan 0.000 0.423 745 F N 4.855 124.768 119.950 -0.060 0.000 2.630 745 F HA 0.610 5.135 4.527 -0.003 0.000 0.325 745 F C 0.255 176.041 175.800 -0.024 0.000 1.184 745 F CA -0.460 57.511 58.000 -0.048 0.000 1.011 745 F CB 1.671 40.594 39.000 -0.128 0.000 1.268 745 F HN 0.643 nan 8.300 nan 0.000 0.480 746 A N 3.752 126.283 122.820 -0.482 0.000 2.800 746 A HA 0.207 4.526 4.320 -0.002 0.000 0.292 746 A C 1.667 179.165 177.584 -0.143 0.000 1.474 746 A CA 1.330 53.150 52.037 -0.362 0.000 0.744 746 A CB -2.130 16.638 19.000 -0.388 0.000 1.044 746 A HN 2.736 nan 8.150 nan 0.000 0.489 747 G N -1.197 107.549 108.800 -0.091 0.000 2.205 747 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.269 747 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.269 747 G C 0.188 175.070 174.900 -0.030 0.000 0.977 747 G CA 1.710 46.774 45.100 -0.059 0.000 0.652 747 G HN 2.369 nan 8.290 nan 0.000 0.539 748 R N -0.053 120.437 120.500 -0.017 0.000 2.514 748 R HA 0.598 4.936 4.340 -0.002 0.000 0.301 748 R C -0.172 176.126 176.300 -0.003 0.000 0.962 748 R CA -0.889 55.213 56.100 0.004 0.000 0.882 748 R CB 1.206 31.525 30.300 0.031 0.000 1.143 748 R HN 0.264 nan 8.270 nan 0.000 0.452 749 Q N 3.032 122.834 119.800 0.004 0.000 2.337 749 Q HA 0.146 4.485 4.340 -0.002 0.000 0.270 749 Q C -0.373 175.610 176.000 -0.029 0.000 1.002 749 Q CA 0.044 55.845 55.803 -0.005 0.000 0.888 749 Q CB 1.100 29.845 28.738 0.013 0.000 1.222 749 Q HN 0.483 nan 8.270 nan 0.000 0.400 750 L N 2.110 123.277 121.223 -0.093 0.000 2.326 750 L HA 0.227 4.566 4.340 -0.002 0.000 0.278 750 L C 0.640 177.534 176.870 0.040 0.000 1.092 750 L CA -0.422 54.304 54.840 -0.190 0.000 0.810 750 L CB 0.726 42.551 42.059 -0.390 0.000 1.153 750 L HN 0.522 nan 8.230 nan 0.000 0.439 751 E N 1.808 122.150 120.200 0.237 0.000 2.316 751 E HA -0.019 4.330 4.350 -0.002 0.000 0.275 751 E C -0.149 176.548 176.600 0.162 0.000 1.029 751 E CA -0.169 56.345 56.400 0.190 0.000 0.871 751 E CB 1.297 31.116 29.700 0.200 0.000 1.022 751 E HN 0.544 nan 8.360 nan 0.000 0.418 752 D N 2.485 122.940 120.400 0.092 0.000 2.309 752 D HA -0.094 4.545 4.640 -0.002 0.000 0.212 752 D C 1.460 177.800 176.300 0.067 0.000 0.968 752 D CA 1.163 55.204 54.000 0.069 0.000 0.882 752 D CB 0.161 40.987 40.800 0.044 0.000 0.918 752 D HN 0.635 nan 8.370 nan 0.000 0.503 753 G N -0.296 108.545 108.800 0.068 0.000 2.492 753 G HA2 -0.056 3.902 3.960 -0.002 0.000 0.214 753 G HA3 -0.056 3.902 3.960 -0.002 0.000 0.214 753 G C 0.650 175.573 174.900 0.040 0.000 1.147 753 G CA -0.300 44.826 45.100 0.044 0.000 0.809 753 G HN 0.146 nan 8.290 nan 0.000 0.533 754 R N 1.045 121.582 120.500 0.062 0.000 2.594 754 R HA 0.415 4.754 4.340 -0.002 0.000 0.272 754 R C 0.620 176.964 176.300 0.074 0.000 1.074 754 R CA 0.136 56.240 56.100 0.005 0.000 1.105 754 R CB 0.551 30.759 30.300 -0.153 0.000 1.008 754 R HN 0.246 nan 8.270 nan 0.000 0.472 755 T N -1.166 113.397 114.554 0.016 0.000 2.847 755 T HA 0.197 4.546 4.350 -0.002 0.000 0.279 755 T C 1.470 176.224 174.700 0.091 0.000 0.984 755 T CA -0.831 61.295 62.100 0.043 0.000 0.988 755 T CB 0.661 69.532 68.868 0.004 0.000 1.040 755 T HN 0.483 nan 8.240 nan 0.000 0.528 756 L N 0.864 122.125 121.223 0.063 0.000 2.191 756 L HA -0.055 4.284 4.340 -0.002 0.000 0.212 756 L C 3.085 179.969 176.870 0.024 0.000 1.103 756 L CA 1.255 56.121 54.840 0.043 0.000 0.769 756 L CB -0.632 41.412 42.059 -0.026 0.000 0.908 756 L HN 0.882 nan 8.230 nan 0.000 0.438 757 S N -0.384 115.319 115.700 0.004 0.000 2.387 757 S HA -0.169 4.300 4.470 -0.002 0.000 0.226 757 S C 1.599 176.184 174.600 -0.025 0.000 1.026 757 S CA 1.196 59.389 58.200 -0.012 0.000 0.972 757 S CB -0.123 63.067 63.200 -0.018 0.000 0.814 757 S HN 0.412 nan 8.310 nan 0.000 0.477 758 D N 0.215 120.575 120.400 -0.066 0.000 2.144 758 D HA -0.092 4.547 4.640 -0.002 0.000 0.199 758 D C 0.915 177.099 176.300 -0.193 0.000 0.984 758 D CA 1.234 55.131 54.000 -0.173 0.000 0.834 758 D CB -0.355 40.262 40.800 -0.306 0.000 0.955 758 D HN 0.598 nan 8.370 nan 0.000 0.465 759 Y N 0.112 120.406 120.300 -0.009 0.000 2.462 759 Y HA 0.036 4.587 4.550 0.001 0.000 0.293 759 Y C 0.465 176.369 175.900 0.007 0.000 1.195 759 Y CA -0.364 57.747 58.100 0.018 0.000 1.276 759 Y CB -0.306 38.155 38.460 0.002 0.000 1.082 759 Y HN -0.137 nan 8.280 nan 0.000 0.514 760 N N 1.131 119.884 118.700 0.089 0.000 2.705 760 N HA -0.204 4.535 4.740 -0.002 0.000 0.255 760 N C -1.088 174.420 175.510 -0.003 0.000 1.008 760 N CA 0.123 53.202 53.050 0.049 0.000 0.742 760 N CB -1.035 37.498 38.487 0.077 0.000 0.906 760 N HN 0.143 nan 8.380 nan 0.000 0.541 761 I N 1.667 122.173 120.570 -0.106 0.000 2.389 761 I HA 0.025 4.194 4.170 -0.002 0.000 0.295 761 I C 1.222 177.247 176.117 -0.154 0.000 1.117 761 I CA 0.368 61.492 61.300 -0.293 0.000 1.317 761 I CB 0.054 37.841 38.000 -0.355 0.000 1.431 761 I HN 0.405 nan 8.210 nan 0.000 0.521 762 Q N 5.400 125.137 119.800 -0.105 0.000 2.317 762 Q HA 0.301 4.640 4.340 -0.002 0.000 0.229 762 Q C 0.227 176.180 176.000 -0.079 0.000 0.984 762 Q CA -0.878 54.890 55.803 -0.058 0.000 0.911 762 Q CB 1.165 29.893 28.738 -0.018 0.000 1.217 762 Q HN 0.351 nan 8.270 nan 0.000 0.501 763 R N 1.382 121.849 120.500 -0.054 0.000 2.734 763 R HA -0.053 4.286 4.340 -0.002 0.000 0.266 763 R C 0.345 176.585 176.300 -0.100 0.000 1.044 763 R CA 0.182 56.252 56.100 -0.050 0.000 1.128 763 R CB -0.031 30.258 30.300 -0.018 0.000 1.010 763 R HN 0.793 nan 8.270 nan 0.000 0.461 764 E N -0.901 119.219 120.200 -0.134 0.000 3.799 764 E HA -0.198 4.151 4.350 -0.002 0.000 0.320 764 E C -0.487 175.737 176.600 -0.627 0.000 0.760 764 E CA 1.512 57.670 56.400 -0.403 0.000 1.153 764 E CB -1.171 28.378 29.700 -0.251 0.000 1.589 764 E HN 0.794 nan 8.360 nan 0.000 0.448 765 S N -1.374 114.137 115.700 -0.316 0.000 2.589 765 S HA 0.434 4.903 4.470 -0.002 0.000 0.265 765 S C 0.388 174.848 174.600 -0.234 0.000 1.342 765 S CA 0.094 58.177 58.200 -0.196 0.000 1.005 765 S CB 1.714 64.872 63.200 -0.071 0.000 0.909 765 S HN 0.096 nan 8.310 nan 0.000 0.555 766 T N 2.116 116.638 114.554 -0.052 0.000 2.809 766 T HA 0.546 4.894 4.350 -0.002 0.000 0.284 766 T C -0.856 173.872 174.700 0.047 0.000 0.992 766 T CA -0.484 61.598 62.100 -0.031 0.000 0.957 766 T CB 0.588 69.409 68.868 -0.079 0.000 0.942 766 T HN 0.412 nan 8.240 nan 0.000 0.439 767 L N 3.759 124.981 121.223 -0.003 0.000 2.334 767 L HA 0.465 4.804 4.340 -0.002 0.000 0.275 767 L C 0.404 177.195 176.870 -0.132 0.000 1.036 767 L CA -0.590 54.263 54.840 0.021 0.000 0.807 767 L CB 0.906 42.969 42.059 0.006 0.000 1.231 767 L HN 0.581 nan 8.230 nan 0.000 0.438 768 H N 2.694 121.819 119.070 0.091 0.000 2.463 768 H HA 0.530 5.084 4.556 -0.002 0.000 0.332 768 H C -0.978 174.371 175.328 0.035 0.000 1.127 768 H CA -0.669 55.412 56.048 0.054 0.000 1.238 768 H CB 2.331 32.114 29.762 0.035 0.000 1.478 768 H HN 0.282 nan 8.280 nan 0.000 0.499 769 L N 4.181 125.493 121.223 0.148 0.000 2.356 769 L HA 0.396 4.735 4.340 -0.002 0.000 0.277 769 L C -0.917 175.998 176.870 0.076 0.000 0.996 769 L CA -0.811 54.080 54.840 0.084 0.000 0.822 769 L CB 1.326 43.416 42.059 0.052 0.000 1.256 769 L HN 0.393 nan 8.230 nan 0.000 0.413 770 V N 3.739 123.684 119.914 0.052 0.000 2.823 770 V HA 0.673 4.792 4.120 -0.002 0.000 0.312 770 V C -0.775 175.334 176.094 0.024 0.000 1.072 770 V CA -0.782 61.538 62.300 0.034 0.000 0.937 770 V CB 1.848 33.684 31.823 0.022 0.000 1.013 770 V HN 0.743 nan 8.190 nan 0.000 0.430 771 L N 3.879 125.114 121.223 0.018 0.000 2.360 771 L HA 0.701 5.040 4.340 -0.002 0.000 0.271 771 L C 0.237 177.114 176.870 0.011 0.000 1.057 771 L CA -0.708 54.140 54.840 0.014 0.000 0.803 771 L CB 1.565 43.632 42.059 0.013 0.000 1.207 771 L HN 0.751 nan 8.230 nan 0.000 0.445 772 R N 3.561 124.067 120.500 0.010 0.000 2.451 772 R HA 0.630 4.969 4.340 -0.002 0.000 0.307 772 R C -1.874 174.430 176.300 0.007 0.000 0.965 772 R CA -0.531 55.574 56.100 0.008 0.000 0.865 772 R CB 1.306 31.611 30.300 0.008 0.000 1.174 772 R HN 0.496 nan 8.270 nan 0.000 0.455 773 L N 4.834 126.060 121.223 0.006 0.000 2.710 773 L HA 0.330 4.668 4.340 -0.002 0.000 0.262 773 L C -0.746 176.126 176.870 0.004 0.000 0.940 773 L CA -0.552 54.291 54.840 0.005 0.000 0.944 773 L CB 1.796 43.858 42.059 0.005 0.000 1.348 773 L HN 0.782 nan 8.230 nan 0.000 0.425 774 R N 1.951 122.453 120.500 0.004 0.000 2.697 774 R HA 0.297 4.636 4.340 -0.002 0.000 0.265 774 R C 1.128 177.430 176.300 0.003 0.000 1.009 774 R CA 1.994 58.096 56.100 0.003 0.000 1.099 774 R CB 0.520 30.822 30.300 0.003 0.000 0.965 774 R HN 0.951 nan 8.270 nan 0.000 0.428 775 G N 1.472 110.273 108.800 0.002 0.000 2.420 775 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.221 775 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.221 775 G C 0.148 175.049 174.900 0.002 0.000 1.117 775 G CA -0.118 44.983 45.100 0.002 0.000 0.657 775 G HN 1.009 nan 8.290 nan 0.000 0.512 776 G N 0.000 108.801 108.800 0.002 0.000 5.446 776 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 776 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 776 G CA 0.000 45.101 45.100 0.002 0.000 0.502 776 G HN 0.000 nan 8.290 nan 0.000 0.925