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 3fwc_1_J DATA FIRST_RESID 728 DATA SEQUENCE EQIANDLVKE VVNSSVISIV KREFSEANYR KDFIDTMTRE LYDAFLHERL DATA SEQUENCE YLIYMDSRAE LKRNSTLKKK FFEKWQAS 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 728 E HA 0.000 nan 4.350 nan 0.000 0.000 728 E C 0.000 176.600 176.600 -0.001 0.000 0.000 728 E CA 0.000 56.400 56.400 -0.001 0.000 0.000 728 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 729 Q N 1.142 120.942 119.800 -0.001 0.000 2.062 729 Q HA 0.142 4.482 4.340 -0.000 0.000 0.196 729 Q C 1.742 177.741 176.000 -0.001 0.000 0.967 729 Q CA 1.966 57.768 55.803 -0.001 0.000 0.832 729 Q CB 0.065 28.802 28.738 -0.001 0.000 0.899 729 Q HN 0.499 nan 8.270 nan 0.000 0.442 730 I N 0.009 120.579 120.570 -0.001 0.000 2.703 730 I HA 0.012 4.182 4.170 -0.000 0.000 0.259 730 I C 2.125 178.242 176.117 -0.001 0.000 1.151 730 I CA 0.573 61.872 61.300 -0.001 0.000 1.470 730 I CB -0.331 37.668 38.000 -0.001 0.000 1.112 730 I HN 0.279 nan 8.210 nan 0.000 0.437 731 A N 1.497 124.316 122.820 -0.001 0.000 1.859 731 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 731 A C 2.051 179.634 177.584 -0.001 0.000 1.198 731 A CA 2.330 54.367 52.037 -0.001 0.000 0.629 731 A CB -0.765 18.234 19.000 -0.000 0.000 0.830 731 A HN 0.377 nan 8.150 nan 0.000 0.446 732 N N 0.116 118.816 118.700 -0.001 0.000 2.039 732 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 732 N C 1.550 177.059 175.510 -0.001 0.000 1.044 732 N CA 1.423 54.472 53.050 -0.001 0.000 0.847 732 N CB -0.648 37.839 38.487 -0.001 0.000 1.030 732 N HN 0.541 nan 8.380 nan 0.000 0.422 733 D N 0.240 120.639 120.400 -0.001 0.000 2.280 733 D HA -0.167 4.473 4.640 -0.000 0.000 0.206 733 D C 1.766 178.064 176.300 -0.002 0.000 0.988 733 D CA 0.572 54.571 54.000 -0.002 0.000 0.886 733 D CB 0.131 40.929 40.800 -0.002 0.000 0.914 733 D HN 0.131 nan 8.370 nan 0.000 0.473 734 L N 0.058 121.280 121.223 -0.002 0.000 2.102 734 L HA -0.046 4.294 4.340 -0.000 0.000 0.202 734 L C 2.344 179.213 176.870 -0.001 0.000 1.076 734 L CA 1.050 55.889 54.840 -0.001 0.000 0.761 734 L CB -0.723 41.335 42.059 -0.001 0.000 0.921 734 L HN -0.162 nan 8.230 nan 0.000 0.444 735 V N 0.583 120.496 119.914 -0.001 0.000 2.469 735 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 735 V C 2.682 178.775 176.094 -0.001 0.000 1.064 735 V CA 2.057 64.357 62.300 -0.001 0.000 1.066 735 V CB -0.964 30.858 31.823 -0.001 0.000 0.667 735 V HN 0.554 nan 8.190 nan 0.000 0.461 736 K N 0.316 120.715 120.400 -0.002 0.000 1.991 736 K HA -0.264 4.056 4.320 -0.000 0.000 0.212 736 K C 2.135 178.733 176.600 -0.003 0.000 1.049 736 K CA 2.106 58.391 56.287 -0.003 0.000 0.932 736 K CB -0.131 32.367 32.500 -0.003 0.000 0.717 736 K HN 0.473 nan 8.250 nan 0.000 0.441 737 E N 0.272 120.470 120.200 -0.003 0.000 2.035 737 E HA -0.219 4.131 4.350 -0.000 0.000 0.204 737 E C 1.971 178.569 176.600 -0.003 0.000 1.025 737 E CA 1.978 58.375 56.400 -0.004 0.000 0.835 737 E CB -0.344 29.355 29.700 -0.003 0.000 0.764 737 E HN 0.094 nan 8.360 nan 0.000 0.457 738 V N 0.266 120.178 119.914 -0.002 0.000 2.324 738 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 738 V C 2.226 178.319 176.094 -0.001 0.000 1.060 738 V CA 1.796 64.096 62.300 -0.001 0.000 1.042 738 V CB -0.430 31.393 31.823 -0.000 0.000 0.650 738 V HN 0.227 nan 8.190 nan 0.000 0.450 739 V N -0.121 119.792 119.914 -0.001 0.000 2.379 739 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 739 V C 2.195 178.287 176.094 -0.002 0.000 1.044 739 V CA 2.507 64.806 62.300 -0.001 0.000 1.036 739 V CB -0.467 31.356 31.823 -0.001 0.000 0.664 739 V HN 0.627 nan 8.190 nan 0.000 0.453 740 N N 0.624 119.322 118.700 -0.004 0.000 2.142 740 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 740 N C 2.008 177.513 175.510 -0.008 0.000 1.023 740 N CA 1.863 54.909 53.050 -0.007 0.000 0.852 740 N CB -0.234 38.248 38.487 -0.008 0.000 0.998 740 N HN 0.682 nan 8.380 nan 0.000 0.424 741 S N -1.555 114.141 115.700 -0.006 0.000 2.406 741 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 741 S C 2.079 176.677 174.600 -0.004 0.000 1.020 741 S CA 0.902 59.098 58.200 -0.006 0.000 0.965 741 S CB -0.382 62.816 63.200 -0.004 0.000 0.798 741 S HN 0.117 nan 8.310 nan 0.000 0.488 742 S N 1.260 116.959 115.700 -0.001 0.000 2.368 742 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 742 S C 1.963 176.564 174.600 0.002 0.000 1.029 742 S CA 1.069 59.270 58.200 0.002 0.000 0.988 742 S CB -0.515 62.687 63.200 0.003 0.000 0.838 742 S HN 0.391 nan 8.310 nan 0.000 0.462 743 V N 2.162 122.076 119.914 -0.001 0.000 2.261 743 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 743 V C 2.044 178.133 176.094 -0.008 0.000 1.047 743 V CA 1.539 63.839 62.300 -0.001 0.000 1.015 743 V CB -0.528 31.292 31.823 -0.004 0.000 0.642 743 V HN 0.461 nan 8.190 nan 0.000 0.446 744 I N 0.809 121.370 120.570 -0.015 0.000 2.335 744 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 744 I C 2.538 178.642 176.117 -0.022 0.000 1.129 744 I CA 1.980 63.264 61.300 -0.027 0.000 1.402 744 I CB -0.386 37.597 38.000 -0.028 0.000 1.069 744 I HN 0.518 nan 8.210 nan 0.000 0.424 745 S N 0.352 116.047 115.700 -0.007 0.000 2.446 745 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 745 S C 1.900 176.508 174.600 0.014 0.000 1.016 745 S CA 0.244 58.446 58.200 0.002 0.000 0.943 745 S CB -0.361 62.842 63.200 0.006 0.000 0.786 745 S HN 0.374 nan 8.310 nan 0.000 0.508 746 I N 1.323 121.903 120.570 0.016 0.000 2.193 746 I HA -0.075 4.095 4.170 -0.000 0.000 0.240 746 I C 2.424 178.568 176.117 0.045 0.000 1.084 746 I CA 0.878 62.195 61.300 0.029 0.000 1.365 746 I CB -0.330 37.685 38.000 0.025 0.000 1.064 746 I HN 0.177 nan 8.210 nan 0.000 0.410 747 V N 0.973 120.906 119.914 0.032 0.000 2.392 747 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 747 V C 2.396 178.518 176.094 0.046 0.000 1.059 747 V CA 1.783 64.111 62.300 0.047 0.000 1.051 747 V CB -0.723 31.088 31.823 -0.021 0.000 0.658 747 V HN 0.377 nan 8.190 nan 0.000 0.455 748 K N -0.145 120.253 120.400 -0.003 0.000 2.026 748 K HA -0.204 4.115 4.320 -0.000 0.000 0.208 748 K C 2.386 179.031 176.600 0.075 0.000 1.048 748 K CA 1.656 57.945 56.287 0.003 0.000 0.929 748 K CB -0.265 32.226 32.500 -0.015 0.000 0.713 748 K HN 0.344 nan 8.250 nan 0.000 0.439 749 R N 1.263 121.806 120.500 0.071 0.000 2.083 749 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 749 R C 1.853 178.215 176.300 0.104 0.000 1.137 749 R CA 1.612 57.763 56.100 0.084 0.000 0.951 749 R CB 0.032 30.372 30.300 0.067 0.000 0.851 749 R HN 0.082 nan 8.270 nan 0.000 0.434 750 E N 0.004 120.280 120.200 0.126 0.000 2.072 750 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 750 E C 1.842 178.509 176.600 0.113 0.000 0.985 750 E CA 1.055 57.525 56.400 0.115 0.000 0.801 750 E CB -0.310 29.466 29.700 0.127 0.000 0.750 750 E HN 0.335 nan 8.360 nan 0.000 0.452 751 F N 1.546 121.474 119.950 -0.036 0.000 2.269 751 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 751 F C 2.513 178.239 175.800 -0.123 0.000 1.082 751 F CA 0.879 58.842 58.000 -0.063 0.000 1.360 751 F CB -0.265 38.701 39.000 -0.057 0.000 1.041 751 F HN -0.084 nan 8.300 nan 0.000 0.512 752 S N -0.318 115.405 115.700 0.037 0.000 2.345 752 S HA -0.157 4.313 4.470 -0.000 0.000 0.220 752 S C 1.934 176.369 174.600 -0.274 0.000 1.031 752 S CA 1.212 59.297 58.200 -0.192 0.000 0.996 752 S CB -0.316 62.872 63.200 -0.019 0.000 0.882 752 S HN 0.299 nan 8.310 nan 0.000 0.445 753 E N 1.891 122.105 120.200 0.023 0.000 2.085 753 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 753 E C 2.369 178.981 176.600 0.019 0.000 0.994 753 E CA 1.239 57.712 56.400 0.122 0.000 0.801 753 E CB -0.683 29.072 29.700 0.091 0.000 0.743 753 E HN 0.496 nan 8.360 nan 0.000 0.453 754 A N 1.835 124.613 122.820 -0.070 0.000 1.883 754 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 754 A C 1.960 179.481 177.584 -0.105 0.000 1.186 754 A CA 1.906 53.875 52.037 -0.113 0.000 0.624 754 A CB -0.594 18.263 19.000 -0.238 0.000 0.822 754 A HN 0.172 nan 8.150 nan 0.000 0.444 755 N N -1.369 117.226 118.700 -0.176 0.000 2.309 755 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 755 N C 1.323 176.777 175.510 -0.093 0.000 1.018 755 N CA 1.265 54.212 53.050 -0.171 0.000 0.876 755 N CB -0.449 37.890 38.487 -0.245 0.000 0.972 755 N HN 0.613 nan 8.380 nan 0.000 0.434 756 Y N 0.845 121.162 120.300 0.029 0.000 2.184 756 Y HA 0.083 4.633 4.550 -0.000 0.000 0.290 756 Y C 2.485 178.426 175.900 0.068 0.000 1.129 756 Y CA 0.618 58.743 58.100 0.042 0.000 1.144 756 Y CB -0.495 37.976 38.460 0.017 0.000 0.995 756 Y HN -0.016 nan 8.280 nan 0.000 0.513 757 R N 0.672 121.285 120.500 0.188 0.000 2.083 757 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 757 R C 2.404 178.814 176.300 0.184 0.000 1.137 757 R CA 1.630 57.821 56.100 0.151 0.000 0.951 757 R CB -0.125 30.219 30.300 0.073 0.000 0.851 757 R HN 0.078 nan 8.270 nan 0.000 0.434 758 K N 0.531 120.992 120.400 0.103 0.000 2.148 758 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 758 K C 1.114 177.768 176.600 0.090 0.000 1.050 758 K CA 1.820 58.149 56.287 0.070 0.000 0.942 758 K CB -0.087 32.419 32.500 0.010 0.000 0.724 758 K HN 0.175 nan 8.250 nan 0.000 0.446 759 D N -0.265 120.211 120.400 0.126 0.000 2.149 759 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 759 D C 1.573 177.963 176.300 0.150 0.000 0.972 759 D CA 0.561 54.636 54.000 0.124 0.000 0.835 759 D CB -0.270 40.622 40.800 0.152 0.000 0.966 759 D HN 0.167 nan 8.370 nan 0.000 0.476 760 F N 1.282 121.267 119.950 0.058 0.000 2.051 760 F HA -0.115 4.412 4.527 -0.000 0.000 0.296 760 F C 2.072 177.890 175.800 0.030 0.000 1.122 760 F CA 1.227 59.252 58.000 0.042 0.000 1.201 760 F CB -0.398 38.628 39.000 0.042 0.000 0.978 760 F HN -0.144 nan 8.300 nan 0.000 0.472 761 I N 0.508 121.127 120.570 0.081 0.000 2.151 761 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 761 I C 2.085 178.143 176.117 -0.099 0.000 1.080 761 I CA 1.780 63.055 61.300 -0.041 0.000 1.339 761 I CB -0.608 37.442 38.000 0.083 0.000 1.039 761 I HN 0.176 nan 8.210 nan 0.000 0.409 762 D N 0.211 120.586 120.400 -0.042 0.000 2.123 762 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 762 D C 2.224 178.479 176.300 -0.075 0.000 0.992 762 D CA 1.652 55.625 54.000 -0.044 0.000 0.833 762 D CB -0.377 40.413 40.800 -0.016 0.000 0.954 762 D HN 0.277 nan 8.370 nan 0.000 0.455 763 T N 0.391 114.883 114.554 -0.103 0.000 2.777 763 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 763 T C 1.959 176.565 174.700 -0.158 0.000 1.040 763 T CA 0.706 62.741 62.100 -0.109 0.000 1.141 763 T CB -0.126 68.687 68.868 -0.090 0.000 0.868 763 T HN 0.118 nan 8.240 nan 0.000 0.444 764 M N 0.725 120.150 119.600 -0.293 0.000 2.296 764 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 764 M C 2.160 178.383 176.300 -0.129 0.000 1.064 764 M CA 1.118 56.252 55.300 -0.278 0.000 1.109 764 M CB -0.279 32.024 32.600 -0.496 0.000 1.396 764 M HN 0.196 nan 8.290 nan 0.000 0.430 765 T N -0.176 114.321 114.554 -0.096 0.000 2.746 765 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 765 T C 1.679 176.402 174.700 0.039 0.000 1.039 765 T CA 1.464 63.557 62.100 -0.012 0.000 1.142 765 T CB -0.260 68.594 68.868 -0.025 0.000 0.866 765 T HN 0.316 nan 8.240 nan 0.000 0.444 766 R N 1.312 121.816 120.500 0.006 0.000 2.096 766 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 766 R C 2.168 178.520 176.300 0.086 0.000 1.127 766 R CA 1.556 57.686 56.100 0.050 0.000 0.968 766 R CB -0.327 29.980 30.300 0.010 0.000 0.861 766 R HN 0.493 nan 8.270 nan 0.000 0.440 767 E N -0.337 119.873 120.200 0.016 0.000 2.072 767 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 767 E C 1.937 178.534 176.600 -0.006 0.000 0.982 767 E CA 1.313 57.707 56.400 -0.011 0.000 0.803 767 E CB -0.090 29.572 29.700 -0.062 0.000 0.755 767 E HN 0.284 nan 8.360 nan 0.000 0.453 768 L N 0.058 121.289 121.223 0.013 0.000 2.046 768 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 768 L C 2.528 179.488 176.870 0.150 0.000 1.077 768 L CA 1.196 56.032 54.840 -0.008 0.000 0.747 768 L CB -0.499 41.604 42.059 0.074 0.000 0.896 768 L HN 0.224 nan 8.230 nan 0.000 0.432 769 Y N 1.337 121.735 120.300 0.164 0.000 2.128 769 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 769 Y C 2.321 178.321 175.900 0.167 0.000 1.154 769 Y CA 1.949 60.186 58.100 0.230 0.000 1.149 769 Y CB -0.274 38.257 38.460 0.119 0.000 0.976 769 Y HN 0.215 nan 8.280 nan 0.000 0.505 770 D N 0.011 120.485 120.400 0.124 0.000 2.149 770 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 770 D C 2.247 178.528 176.300 -0.032 0.000 0.990 770 D CA 1.467 55.474 54.000 0.012 0.000 0.839 770 D CB -0.553 40.278 40.800 0.051 0.000 0.948 770 D HN 0.505 nan 8.370 nan 0.000 0.460 771 A N -0.080 122.701 122.820 -0.064 0.000 1.898 771 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 771 A C 2.137 179.668 177.584 -0.087 0.000 1.181 771 A CA 0.753 52.720 52.037 -0.118 0.000 0.620 771 A CB -1.009 17.851 19.000 -0.233 0.000 0.819 771 A HN 0.184 nan 8.150 nan 0.000 0.442 772 F N -0.933 118.982 119.950 -0.058 0.000 2.161 772 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 772 F C 2.117 177.855 175.800 -0.104 0.000 1.089 772 F CA 1.181 59.137 58.000 -0.073 0.000 1.282 772 F CB -0.120 38.824 39.000 -0.095 0.000 1.010 772 F HN 0.237 nan 8.300 nan 0.000 0.485 773 L N -0.687 120.534 121.223 -0.003 0.000 2.131 773 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 773 L C 2.486 179.367 176.870 0.019 0.000 1.087 773 L CA 1.674 56.467 54.840 -0.077 0.000 0.767 773 L CB -1.023 40.892 42.059 -0.240 0.000 0.917 773 L HN 0.176 nan 8.230 nan 0.000 0.441 774 H N -0.543 118.498 119.070 -0.048 0.000 2.352 774 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 774 H C 2.022 177.362 175.328 0.020 0.000 1.097 774 H CA 2.011 58.043 56.048 -0.027 0.000 1.311 774 H CB 0.358 30.084 29.762 -0.059 0.000 1.377 774 H HN 0.485 nan 8.280 nan 0.000 0.504 775 E N 0.279 120.535 120.200 0.092 0.000 2.072 775 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 775 E C 2.467 179.130 176.600 0.105 0.000 0.982 775 E CA 0.503 56.964 56.400 0.101 0.000 0.803 775 E CB 0.007 29.774 29.700 0.112 0.000 0.755 775 E HN 0.179 nan 8.360 nan 0.000 0.453 776 R N 0.813 121.360 120.500 0.078 0.000 2.103 776 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 776 R C 2.254 178.573 176.300 0.031 0.000 1.142 776 R CA 1.099 57.231 56.100 0.053 0.000 0.960 776 R CB -0.927 29.393 30.300 0.032 0.000 0.858 776 R HN 0.234 nan 8.270 nan 0.000 0.439 777 L N -0.425 120.801 121.223 0.005 0.000 2.056 777 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 777 L C 2.037 178.920 176.870 0.021 0.000 1.078 777 L CA 1.803 56.636 54.840 -0.012 0.000 0.749 777 L CB -0.957 41.061 42.059 -0.068 0.000 0.901 777 L HN 0.336 nan 8.230 nan 0.000 0.433 778 Y N -0.895 119.324 120.300 -0.134 0.000 2.293 778 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 778 Y C 2.157 178.093 175.900 0.060 0.000 1.137 778 Y CA 1.420 59.465 58.100 -0.091 0.000 1.202 778 Y CB -0.106 38.252 38.460 -0.169 0.000 0.990 778 Y HN 0.116 nan 8.280 nan 0.000 0.537 779 L N -0.498 120.711 121.223 -0.023 0.000 2.291 779 L HA -0.134 4.206 4.340 -0.000 0.000 0.214 779 L C 2.105 178.928 176.870 -0.079 0.000 1.120 779 L CA 0.922 55.709 54.840 -0.087 0.000 0.799 779 L CB -0.296 41.770 42.059 0.011 0.000 0.925 779 L HN 0.298 nan 8.230 nan 0.000 0.446 780 I N -1.419 119.134 120.570 -0.029 0.000 2.584 780 I HA -0.279 3.891 4.170 -0.000 0.000 0.255 780 I C 2.439 178.545 176.117 -0.018 0.000 1.145 780 I CA 0.816 62.103 61.300 -0.020 0.000 1.462 780 I CB -0.089 37.913 38.000 0.003 0.000 1.102 780 I HN 0.193 nan 8.210 nan 0.000 0.433 781 Y N 1.260 121.474 120.300 -0.144 0.000 2.145 781 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 781 Y C 2.552 178.339 175.900 -0.189 0.000 1.145 781 Y CA 1.621 59.634 58.100 -0.145 0.000 1.148 781 Y CB -0.065 38.316 38.460 -0.132 0.000 0.981 781 Y HN -0.020 nan 8.280 nan 0.000 0.507 782 M N 0.343 119.796 119.600 -0.244 0.000 2.106 782 M HA -0.254 4.226 4.480 -0.000 0.000 0.259 782 M C 1.540 177.686 176.300 -0.256 0.000 1.068 782 M CA 2.038 57.145 55.300 -0.323 0.000 1.100 782 M CB -1.059 31.371 32.600 -0.283 0.000 1.351 782 M HN 0.368 nan 8.290 nan 0.000 0.404 783 D N 0.136 120.427 120.400 -0.182 0.000 2.097 783 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 783 D C 2.031 178.246 176.300 -0.141 0.000 0.984 783 D CA 1.385 55.308 54.000 -0.129 0.000 0.826 783 D CB 0.088 40.838 40.800 -0.083 0.000 0.973 783 D HN 0.204 nan 8.370 nan 0.000 0.460 784 S N -0.083 115.521 115.700 -0.160 0.000 2.370 784 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 784 S C 1.888 176.377 174.600 -0.186 0.000 1.033 784 S CA 0.984 59.096 58.200 -0.147 0.000 1.011 784 S CB -0.194 62.925 63.200 -0.134 0.000 0.852 784 S HN 0.175 nan 8.310 nan 0.000 0.457 785 R N 1.284 121.604 120.500 -0.300 0.000 2.073 785 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 785 R C 2.395 178.592 176.300 -0.172 0.000 1.134 785 R CA 1.402 57.331 56.100 -0.285 0.000 0.952 785 R CB -0.534 29.505 30.300 -0.436 0.000 0.850 785 R HN 0.393 nan 8.270 nan 0.000 0.433 786 A N 0.401 123.128 122.820 -0.154 0.000 1.933 786 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 786 A C 1.866 179.408 177.584 -0.071 0.000 1.175 786 A CA 1.606 53.584 52.037 -0.098 0.000 0.628 786 A CB -0.344 18.604 19.000 -0.087 0.000 0.814 786 A HN 0.480 nan 8.150 nan 0.000 0.444 787 E N -0.346 119.809 120.200 -0.074 0.000 2.112 787 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 787 E C 1.892 178.467 176.600 -0.042 0.000 0.979 787 E CA 0.564 56.934 56.400 -0.049 0.000 0.814 787 E CB -0.171 29.501 29.700 -0.047 0.000 0.762 787 E HN 0.590 nan 8.360 nan 0.000 0.460 788 L N 0.966 122.154 121.223 -0.058 0.000 2.093 788 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 788 L C 2.482 179.329 176.870 -0.039 0.000 1.085 788 L CA 0.917 55.729 54.840 -0.047 0.000 0.755 788 L CB -0.271 41.751 42.059 -0.062 0.000 0.904 788 L HN 0.033 nan 8.230 nan 0.000 0.435 789 K N 0.889 121.260 120.400 -0.049 0.000 2.057 789 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 789 K C 2.162 178.750 176.600 -0.020 0.000 1.049 789 K CA 1.461 57.726 56.287 -0.038 0.000 0.931 789 K CB -0.167 32.305 32.500 -0.046 0.000 0.714 789 K HN -0.053 nan 8.250 nan 0.000 0.440 790 R N 0.742 121.232 120.500 -0.016 0.000 2.081 790 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 790 R C 1.673 177.984 176.300 0.018 0.000 1.131 790 R CA 1.935 58.035 56.100 0.001 0.000 0.960 790 R CB -0.651 29.649 30.300 -0.000 0.000 0.856 790 R HN 0.300 nan 8.270 nan 0.000 0.436 791 N N -0.243 118.464 118.700 0.012 0.000 2.120 791 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 791 N C 1.741 177.272 175.510 0.034 0.000 1.024 791 N CA 1.727 54.793 53.050 0.027 0.000 0.852 791 N CB -0.557 37.938 38.487 0.013 0.000 1.003 791 N HN 0.131 nan 8.380 nan 0.000 0.424 792 S N -0.117 115.590 115.700 0.012 0.000 2.368 792 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 792 S C 1.898 176.509 174.600 0.017 0.000 1.030 792 S CA 1.314 59.517 58.200 0.006 0.000 0.999 792 S CB -0.383 62.808 63.200 -0.014 0.000 0.844 792 S HN 0.420 nan 8.310 nan 0.000 0.459 793 T N 2.379 116.942 114.554 0.016 0.000 2.788 793 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 793 T C 1.691 176.415 174.700 0.040 0.000 1.044 793 T CA 0.858 62.965 62.100 0.013 0.000 1.139 793 T CB -0.246 68.624 68.868 0.004 0.000 0.867 793 T HN 0.250 nan 8.240 nan 0.000 0.454 794 L N 0.097 121.374 121.223 0.091 0.000 2.072 794 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 794 L C 2.681 179.714 176.870 0.272 0.000 1.079 794 L CA 1.264 56.225 54.840 0.202 0.000 0.752 794 L CB -0.296 41.889 42.059 0.209 0.000 0.906 794 L HN 0.176 nan 8.230 nan 0.000 0.436 795 K N 0.127 120.637 120.400 0.183 0.000 2.025 795 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 795 K C 2.154 178.877 176.600 0.206 0.000 1.049 795 K CA 1.391 57.800 56.287 0.202 0.000 0.933 795 K CB -0.049 32.519 32.500 0.112 0.000 0.714 795 K HN 0.130 nan 8.250 nan 0.000 0.438 796 K N 1.750 122.213 120.400 0.105 0.000 2.026 796 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 796 K C 2.144 178.801 176.600 0.096 0.000 1.048 796 K CA 1.645 57.978 56.287 0.076 0.000 0.929 796 K CB -0.012 32.495 32.500 0.013 0.000 0.713 796 K HN -0.047 nan 8.250 nan 0.000 0.439 797 K N -0.232 120.169 120.400 0.002 0.000 2.026 797 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 797 K C 1.841 178.342 176.600 -0.165 0.000 1.048 797 K CA 1.732 57.918 56.287 -0.169 0.000 0.929 797 K CB -0.188 32.065 32.500 -0.413 0.000 0.713 797 K HN 0.162 nan 8.250 nan 0.000 0.439 798 F N -0.381 119.659 119.950 0.151 0.000 2.416 798 F HA 0.021 4.548 4.527 -0.000 0.000 0.296 798 F C 1.992 177.958 175.800 0.277 0.000 1.099 798 F CA 0.277 58.380 58.000 0.172 0.000 1.427 798 F CB -0.157 38.925 39.000 0.136 0.000 1.079 798 F HN 0.041 nan 8.300 nan 0.000 0.536 799 F N 1.373 121.501 119.950 0.297 0.000 2.171 799 F HA -0.160 4.367 4.527 0.000 0.000 0.300 799 F C 2.115 178.009 175.800 0.156 0.000 1.090 799 F CA 1.704 59.836 58.000 0.221 0.000 1.293 799 F CB -0.193 38.861 39.000 0.089 0.000 1.013 799 F HN -0.062 nan 8.300 nan 0.000 0.486 800 E N -0.035 120.362 120.200 0.328 0.000 2.122 800 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 800 E C 2.012 178.679 176.600 0.112 0.000 0.977 800 E CA 0.893 57.413 56.400 0.199 0.000 0.820 800 E CB -0.117 29.678 29.700 0.158 0.000 0.770 800 E HN 0.335 nan 8.360 nan 0.000 0.462 801 K N 0.658 121.131 120.400 0.121 0.000 2.103 801 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 801 K C 1.902 178.606 176.600 0.173 0.000 1.048 801 K CA 1.331 57.685 56.287 0.112 0.000 0.930 801 K CB -0.165 32.397 32.500 0.104 0.000 0.716 801 K HN 0.158 nan 8.250 nan 0.000 0.444 802 W N 2.145 123.420 121.300 -0.042 0.000 2.379 802 W HA -0.094 4.566 4.660 -0.000 0.000 0.307 802 W C 1.819 178.244 176.519 -0.157 0.000 1.200 802 W CA 1.397 58.681 57.345 -0.103 0.000 1.297 802 W CB -0.813 28.546 29.460 -0.169 0.000 1.140 802 W HN 0.256 nan 8.180 nan 0.000 0.507 803 Q N -0.075 119.695 119.800 -0.051 0.000 2.077 803 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 803 Q C 2.373 178.376 176.000 0.006 0.000 0.989 803 Q CA 2.467 58.188 55.803 -0.136 0.000 0.853 803 Q CB -0.575 28.067 28.738 -0.159 0.000 0.907 803 Q HN 0.252 nan 8.270 nan 0.000 0.418 804 A N 0.338 123.184 122.820 0.043 0.000 1.933 804 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 804 A C 1.539 179.156 177.584 0.054 0.000 1.175 804 A CA 0.907 52.970 52.037 0.044 0.000 0.628 804 A CB -0.301 18.726 19.000 0.043 0.000 0.814 804 A HN 0.264 nan 8.150 nan 0.000 0.444 805 S N 0.000 115.752 115.700 0.087 0.000 2.498 805 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 805 S CA 0.000 58.248 58.200 0.080 0.000 1.107 805 S CB 0.000 63.253 63.200 0.089 0.000 0.593 805 S HN 0.000 nan 8.310 nan 0.000 0.517