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 3o6b_1_D DATA FIRST_RESID 746 DATA SEQUENCE ERQIFLEACI VRIMKAKRNL PHTTLVNECI AQSHXXFNAK VSMVKRAIDS DATA SEQUENCE LIQKGYLQRG DDGESYAYLA 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 746 E HA 0.000 nan 4.350 nan 0.000 0.000 746 E C 0.000 176.619 176.600 0.031 0.000 0.000 746 E CA 0.000 56.410 56.400 0.016 0.000 0.000 746 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 747 R N 1.359 121.877 120.500 0.030 0.000 2.161 747 R HA 0.016 4.356 4.340 0.001 0.000 0.213 747 R C 1.902 178.268 176.300 0.110 0.000 1.055 747 R CA 0.857 56.990 56.100 0.056 0.000 0.996 747 R CB 0.257 30.575 30.300 0.031 0.000 0.901 747 R HN 0.040 nan 8.270 nan 0.000 0.456 748 Q N 1.149 120.991 119.800 0.071 0.000 1.998 748 Q HA -0.221 4.120 4.340 0.001 0.000 0.209 748 Q C 2.148 178.183 176.000 0.058 0.000 1.002 748 Q CA 1.973 57.812 55.803 0.060 0.000 0.858 748 Q CB -0.450 28.307 28.738 0.032 0.000 0.932 748 Q HN 0.444 nan 8.270 nan 0.000 0.416 749 I N 0.196 120.795 120.570 0.049 0.000 2.479 749 I HA -0.293 3.878 4.170 0.001 0.000 0.258 749 I C 2.124 178.260 176.117 0.031 0.000 1.165 749 I CA 0.949 62.264 61.300 0.025 0.000 1.422 749 I CB -0.382 37.636 38.000 0.031 0.000 1.087 749 I HN 0.096 nan 8.210 nan 0.000 0.441 750 F N 1.261 121.194 119.950 -0.029 0.000 2.163 750 F HA -0.134 4.394 4.527 0.001 0.000 0.297 750 F C 1.985 177.761 175.800 -0.040 0.000 1.094 750 F CA 1.536 59.519 58.000 -0.028 0.000 1.290 750 F CB -0.080 38.912 39.000 -0.013 0.000 1.017 750 F HN -0.134 nan 8.300 nan 0.000 0.483 751 L N 0.196 121.381 121.223 -0.062 0.000 2.179 751 L HA -0.051 4.290 4.340 0.001 0.000 0.208 751 L C 2.259 179.010 176.870 -0.199 0.000 1.096 751 L CA 1.195 55.940 54.840 -0.158 0.000 0.779 751 L CB -0.946 41.111 42.059 -0.005 0.000 0.922 751 L HN 0.079 nan 8.230 nan 0.000 0.443 752 E N 0.180 120.291 120.200 -0.149 0.000 2.058 752 E HA -0.259 4.091 4.350 0.001 0.000 0.194 752 E C 2.314 178.763 176.600 -0.252 0.000 0.997 752 E CA 1.303 57.597 56.400 -0.176 0.000 0.801 752 E CB -0.212 29.407 29.700 -0.136 0.000 0.746 752 E HN 0.507 nan 8.360 nan 0.000 0.450 753 A N 0.599 123.264 122.820 -0.259 0.000 1.972 753 A HA -0.204 4.117 4.320 0.001 0.000 0.219 753 A C 2.357 179.740 177.584 -0.336 0.000 1.169 753 A CA 1.322 53.188 52.037 -0.284 0.000 0.635 753 A CB -0.927 17.924 19.000 -0.249 0.000 0.810 753 A HN 0.485 nan 8.150 nan 0.000 0.446 754 C N -0.338 118.710 119.300 -0.422 0.000 2.489 754 C HA -0.035 4.425 4.460 0.001 0.000 0.279 754 C C 2.491 177.320 174.990 -0.268 0.000 1.266 754 C CA 1.002 59.780 59.018 -0.401 0.000 1.707 754 C CB -1.110 26.343 27.740 -0.477 0.000 2.059 754 C HN 0.569 nan 8.230 nan 0.000 0.481 755 I N 2.351 122.779 120.570 -0.237 0.000 2.151 755 I HA -0.165 4.006 4.170 0.001 0.000 0.243 755 I C 2.812 178.810 176.117 -0.198 0.000 1.080 755 I CA 2.319 63.502 61.300 -0.194 0.000 1.339 755 I CB -1.799 36.092 38.000 -0.183 0.000 1.039 755 I HN 0.492 nan 8.210 nan 0.000 0.409 756 V N 0.019 119.795 119.914 -0.231 0.000 2.255 756 V HA -0.275 3.846 4.120 0.001 0.000 0.247 756 V C 2.616 178.535 176.094 -0.293 0.000 1.051 756 V CA 1.735 63.888 62.300 -0.246 0.000 1.018 756 V CB -1.016 30.649 31.823 -0.264 0.000 0.641 756 V HN 0.279 nan 8.190 nan 0.000 0.445 757 R N -0.033 120.324 120.500 -0.239 0.000 2.105 757 R HA -0.020 4.321 4.340 0.001 0.000 0.239 757 R C 2.323 178.505 176.300 -0.196 0.000 1.135 757 R CA 2.234 58.210 56.100 -0.206 0.000 0.967 757 R CB -0.515 29.683 30.300 -0.170 0.000 0.861 757 R HN 0.590 nan 8.270 nan 0.000 0.442 758 I N -0.085 120.376 120.570 -0.182 0.000 2.286 758 I HA -0.252 3.919 4.170 0.001 0.000 0.245 758 I C 2.260 178.286 176.117 -0.152 0.000 1.104 758 I CA 0.895 62.110 61.300 -0.142 0.000 1.397 758 I CB -0.109 37.819 38.000 -0.119 0.000 1.072 758 I HN 0.131 nan 8.210 nan 0.000 0.417 759 M N 0.121 119.603 119.600 -0.197 0.000 2.193 759 M HA -0.103 4.378 4.480 0.001 0.000 0.265 759 M C 2.236 178.294 176.300 -0.403 0.000 1.071 759 M CA 1.375 56.560 55.300 -0.191 0.000 1.140 759 M CB -1.047 31.504 32.600 -0.083 0.000 1.369 759 M HN 0.035 nan 8.290 nan 0.000 0.423 760 K N 0.723 120.680 120.400 -0.737 0.000 2.113 760 K HA -0.104 4.216 4.320 0.001 0.000 0.208 760 K C 1.805 178.212 176.600 -0.321 0.000 1.047 760 K CA 1.830 57.603 56.287 -0.855 0.000 0.928 760 K CB -0.334 31.812 32.500 -0.591 0.000 0.716 760 K HN 0.319 nan 8.250 nan 0.000 0.446 761 A N 0.323 123.013 122.820 -0.216 0.000 1.844 761 A HA -0.008 4.313 4.320 0.001 0.000 0.212 761 A C 1.945 179.490 177.584 -0.065 0.000 1.221 761 A CA 1.037 53.009 52.037 -0.109 0.000 0.607 761 A CB -0.330 18.615 19.000 -0.092 0.000 0.878 761 A HN 0.256 nan 8.150 nan 0.000 0.451 762 K N -1.101 119.262 120.400 -0.062 0.000 2.616 762 K HA -0.045 4.276 4.320 0.001 0.000 0.192 762 K C 0.687 177.291 176.600 0.007 0.000 1.031 762 K CA 0.470 56.744 56.287 -0.023 0.000 1.004 762 K CB -0.047 32.441 32.500 -0.020 0.000 0.810 762 K HN 0.271 nan 8.250 nan 0.000 0.497 763 R N 1.473 121.980 120.500 0.012 0.000 3.826 763 R HA -0.291 4.049 4.340 0.001 0.000 0.295 763 R C -1.135 175.227 176.300 0.103 0.000 1.200 763 R CA 1.577 57.722 56.100 0.075 0.000 0.818 763 R CB -2.642 27.697 30.300 0.065 0.000 1.216 763 R HN 0.918 nan 8.270 nan 0.000 0.513 764 N N -3.372 115.382 118.700 0.090 0.000 6.524 764 N HA -0.048 4.692 4.740 0.001 0.000 0.418 764 N C -1.469 174.093 175.510 0.087 0.000 1.208 764 N CA -0.342 52.779 53.050 0.118 0.000 1.741 764 N CB -0.270 38.298 38.487 0.135 0.000 0.754 764 N HN 0.102 nan 8.380 nan 0.000 0.390 765 L N -1.433 119.860 121.223 0.117 0.000 2.731 765 L HA 0.510 4.850 4.340 0.001 0.000 0.256 765 L C -2.606 174.338 176.870 0.123 0.000 0.947 765 L CA -1.396 53.498 54.840 0.090 0.000 0.914 765 L CB 2.115 44.210 42.059 0.059 0.000 1.470 765 L HN 0.548 nan 8.230 nan 0.000 0.421 766 P HA -0.058 nan 4.420 nan 0.000 0.269 766 P C 0.134 177.513 177.300 0.131 0.000 1.217 766 P CA 0.182 63.322 63.100 0.067 0.000 0.783 766 P CB 0.793 32.518 31.700 0.041 0.000 0.898 767 H N 1.635 120.727 119.070 0.036 0.000 2.265 767 H HA -0.172 4.384 4.556 0.001 0.000 0.295 767 H C 1.883 177.295 175.328 0.140 0.000 1.084 767 H CA 3.153 59.302 56.048 0.169 0.000 1.261 767 H CB -0.747 29.056 29.762 0.068 0.000 1.360 767 H HN 0.350 nan 8.280 nan 0.000 0.487 768 T N -1.021 113.539 114.554 0.010 0.000 2.833 768 T HA -0.149 4.202 4.350 0.001 0.000 0.269 768 T C 1.898 176.548 174.700 -0.083 0.000 1.054 768 T CA 1.796 63.855 62.100 -0.068 0.000 1.135 768 T CB -0.557 68.357 68.868 0.078 0.000 0.869 768 T HN 0.541 nan 8.240 nan 0.000 0.466 769 T N 2.135 116.668 114.554 -0.034 0.000 2.674 769 T HA -0.051 4.300 4.350 0.001 0.000 0.265 769 T C 1.799 176.465 174.700 -0.057 0.000 1.039 769 T CA 1.342 63.424 62.100 -0.030 0.000 1.150 769 T CB -0.522 68.344 68.868 -0.003 0.000 0.864 769 T HN 0.262 nan 8.240 nan 0.000 0.427 770 L N 1.451 122.642 121.223 -0.054 0.000 2.079 770 L HA -0.030 4.311 4.340 0.001 0.000 0.210 770 L C 2.452 179.248 176.870 -0.124 0.000 1.081 770 L CA 1.402 56.201 54.840 -0.069 0.000 0.752 770 L CB -0.586 41.463 42.059 -0.016 0.000 0.896 770 L HN 0.175 nan 8.230 nan 0.000 0.433 771 V N -0.751 119.045 119.914 -0.197 0.000 2.591 771 V HA -0.148 3.973 4.120 0.001 0.000 0.249 771 V C 2.245 178.273 176.094 -0.111 0.000 1.053 771 V CA 1.837 64.031 62.300 -0.177 0.000 1.068 771 V CB -0.526 31.143 31.823 -0.255 0.000 0.689 771 V HN 0.579 nan 8.190 nan 0.000 0.462 772 N N 0.304 118.943 118.700 -0.101 0.000 2.109 772 N HA -0.095 4.646 4.740 0.001 0.000 0.188 772 N C 1.849 177.313 175.510 -0.078 0.000 1.034 772 N CA 1.488 54.494 53.050 -0.074 0.000 0.846 772 N CB -0.370 38.083 38.487 -0.056 0.000 1.010 772 N HN 0.506 nan 8.380 nan 0.000 0.425 773 E N 0.419 120.575 120.200 -0.073 0.000 2.516 773 E HA -0.080 4.271 4.350 0.001 0.000 0.199 773 E C 1.568 178.120 176.600 -0.081 0.000 1.069 773 E CA 0.016 56.373 56.400 -0.072 0.000 0.876 773 E CB -0.079 29.587 29.700 -0.056 0.000 0.843 773 E HN 0.280 nan 8.360 nan 0.000 0.530 774 C N -0.775 118.475 119.300 -0.084 0.000 2.518 774 C HA 0.180 4.641 4.460 0.001 0.000 0.283 774 C C 2.470 177.421 174.990 -0.065 0.000 1.351 774 C CA -0.178 58.791 59.018 -0.081 0.000 1.745 774 C CB -0.697 26.990 27.740 -0.088 0.000 2.107 774 C HN 0.334 nan 8.230 nan 0.000 0.502 775 I N 1.823 122.348 120.570 -0.074 0.000 2.394 775 I HA -0.060 4.111 4.170 0.001 0.000 0.251 775 I C 2.603 178.629 176.117 -0.151 0.000 1.136 775 I CA 1.391 62.645 61.300 -0.076 0.000 1.425 775 I CB -0.277 37.683 38.000 -0.068 0.000 1.079 775 I HN 0.397 nan 8.210 nan 0.000 0.425 776 A N -0.326 122.388 122.820 -0.177 0.000 2.255 776 A HA -0.070 4.251 4.320 0.001 0.000 0.206 776 A C 1.827 179.220 177.584 -0.318 0.000 1.193 776 A CA 0.803 52.657 52.037 -0.306 0.000 0.794 776 A CB -0.303 18.588 19.000 -0.181 0.000 0.794 776 A HN 0.514 nan 8.150 nan 0.000 0.481 777 Q N -1.023 118.680 119.800 -0.161 0.000 2.164 777 Q HA 0.030 4.371 4.340 0.001 0.000 0.226 777 Q C 1.506 177.554 176.000 0.079 0.000 0.813 777 Q CA 0.664 56.446 55.803 -0.034 0.000 0.978 777 Q CB 0.499 29.232 28.738 -0.009 0.000 1.149 777 Q HN 0.717 nan 8.270 nan 0.000 0.489 778 S N -1.143 114.574 115.700 0.027 0.000 2.528 778 S HA -0.010 4.460 4.470 0.001 0.000 0.219 778 S C 0.574 175.239 174.600 0.108 0.000 0.985 778 S CA -0.180 58.095 58.200 0.125 0.000 0.914 778 S CB -0.362 62.883 63.200 0.075 0.000 0.776 778 S HN 0.364 nan 8.310 nan 0.000 0.526 783 N N 1.489 119.792 118.700 -0.661 0.000 2.392 783 N HA 0.672 5.413 4.740 0.001 0.000 0.283 783 N C -1.340 174.116 175.510 -0.091 0.000 1.003 783 N CA -0.304 52.525 53.050 -0.369 0.000 0.892 783 N CB 1.855 40.042 38.487 -0.499 0.000 1.193 783 N HN 0.785 nan 8.380 nan 0.000 0.487 784 A N 2.282 125.110 122.820 0.013 0.000 2.249 784 A HA 0.286 4.606 4.320 0.001 0.000 0.314 784 A C 0.507 178.111 177.584 0.033 0.000 1.290 784 A CA -0.621 51.461 52.037 0.075 0.000 0.893 784 A CB 0.590 19.649 19.000 0.098 0.000 1.165 784 A HN 0.372 nan 8.150 nan 0.000 0.530 785 K N 1.909 122.337 120.400 0.046 0.000 2.380 785 K HA 0.033 4.354 4.320 0.001 0.000 0.267 785 K C 1.033 177.651 176.600 0.030 0.000 0.990 785 K CA 0.154 56.459 56.287 0.030 0.000 0.946 785 K CB 1.281 33.806 32.500 0.042 0.000 0.937 785 K HN 0.525 nan 8.250 nan 0.000 0.491 786 V N 3.031 122.959 119.914 0.024 0.000 3.305 786 V HA -0.153 3.968 4.120 0.001 0.000 0.269 786 V C 2.265 178.385 176.094 0.043 0.000 1.157 786 V CA 2.130 64.448 62.300 0.030 0.000 1.157 786 V CB -0.246 31.596 31.823 0.033 0.000 0.772 786 V HN 0.883 nan 8.190 nan 0.000 0.498 787 S N 1.165 116.890 115.700 0.041 0.000 2.348 787 S HA -0.241 4.230 4.470 0.001 0.000 0.221 787 S C 2.049 176.675 174.600 0.042 0.000 1.033 787 S CA 2.052 60.277 58.200 0.042 0.000 1.010 787 S CB -0.347 62.876 63.200 0.038 0.000 0.891 787 S HN 0.758 nan 8.310 nan 0.000 0.442 788 M N 0.721 120.346 119.600 0.042 0.000 2.492 788 M HA 0.220 4.700 4.480 0.001 0.000 0.262 788 M C 2.056 178.375 176.300 0.032 0.000 1.090 788 M CA 0.932 56.255 55.300 0.040 0.000 1.110 788 M CB -0.632 31.996 32.600 0.047 0.000 1.407 788 M HN 0.273 nan 8.290 nan 0.000 0.470 789 V N 1.658 121.590 119.914 0.030 0.000 2.667 789 V HA -0.137 3.984 4.120 0.001 0.000 0.252 789 V C 2.235 178.335 176.094 0.009 0.000 1.065 789 V CA 1.661 63.966 62.300 0.009 0.000 1.083 789 V CB -0.426 31.396 31.823 -0.002 0.000 0.692 789 V HN 0.483 nan 8.190 nan 0.000 0.468 790 K N 0.023 120.448 120.400 0.042 0.000 2.167 790 K HA -0.112 4.209 4.320 0.001 0.000 0.203 790 K C 2.256 178.879 176.600 0.039 0.000 1.052 790 K CA 1.252 57.580 56.287 0.068 0.000 0.956 790 K CB -0.186 32.373 32.500 0.099 0.000 0.735 790 K HN 0.396 nan 8.250 nan 0.000 0.451 791 R N 1.040 121.558 120.500 0.029 0.000 2.148 791 R HA -0.061 4.280 4.340 0.001 0.000 0.227 791 R C 1.983 178.287 176.300 0.007 0.000 1.103 791 R CA 1.177 57.290 56.100 0.022 0.000 0.983 791 R CB -0.048 30.267 30.300 0.024 0.000 0.874 791 R HN 0.155 nan 8.270 nan 0.000 0.451 792 A N 0.430 123.245 122.820 -0.009 0.000 1.935 792 A HA 0.019 4.340 4.320 0.001 0.000 0.214 792 A C 2.017 179.567 177.584 -0.058 0.000 1.178 792 A CA 0.813 52.829 52.037 -0.035 0.000 0.640 792 A CB -0.266 18.703 19.000 -0.052 0.000 0.825 792 A HN 0.316 nan 8.150 nan 0.000 0.447 793 I N 0.121 120.647 120.570 -0.074 0.000 2.226 793 I HA -0.242 3.928 4.170 0.001 0.000 0.245 793 I C 1.818 177.906 176.117 -0.050 0.000 1.100 793 I CA 1.437 62.657 61.300 -0.133 0.000 1.374 793 I CB -0.560 37.314 38.000 -0.210 0.000 1.057 793 I HN 0.184 nan 8.210 nan 0.000 0.413 794 D N 0.483 120.882 120.400 -0.001 0.000 2.104 794 D HA -0.188 4.453 4.640 0.001 0.000 0.194 794 D C 2.353 178.670 176.300 0.027 0.000 0.994 794 D CA 1.489 55.506 54.000 0.028 0.000 0.830 794 D CB -0.270 40.549 40.800 0.032 0.000 0.959 794 D HN 0.112 nan 8.370 nan 0.000 0.452 795 S N -0.595 115.114 115.700 0.015 0.000 2.368 795 S HA -0.080 4.391 4.470 0.001 0.000 0.225 795 S C 2.006 176.634 174.600 0.046 0.000 1.030 795 S CA 0.730 58.944 58.200 0.023 0.000 0.999 795 S CB -0.208 62.995 63.200 0.006 0.000 0.844 795 S HN 0.170 nan 8.310 nan 0.000 0.459 796 L N 0.588 121.829 121.223 0.030 0.000 2.217 796 L HA 0.076 4.417 4.340 0.001 0.000 0.211 796 L C 2.116 179.068 176.870 0.137 0.000 1.107 796 L CA 0.626 55.524 54.840 0.097 0.000 0.783 796 L CB -0.352 41.710 42.059 0.006 0.000 0.919 796 L HN 0.317 nan 8.230 nan 0.000 0.442 797 I N -0.532 120.083 120.570 0.074 0.000 2.315 797 I HA -0.277 3.893 4.170 0.001 0.000 0.248 797 I C 2.698 178.856 176.117 0.069 0.000 1.117 797 I CA 1.243 62.590 61.300 0.079 0.000 1.404 797 I CB -0.061 37.986 38.000 0.078 0.000 1.071 797 I HN 0.367 nan 8.210 nan 0.000 0.419 798 Q N 1.004 120.842 119.800 0.064 0.000 2.137 798 Q HA -0.176 4.165 4.340 0.001 0.000 0.198 798 Q C 2.031 178.062 176.000 0.053 0.000 0.960 798 Q CA 1.205 57.038 55.803 0.050 0.000 0.847 798 Q CB 0.201 28.965 28.738 0.043 0.000 0.915 798 Q HN 0.392 nan 8.270 nan 0.000 0.448 799 K N -1.250 119.208 120.400 0.095 0.000 2.288 799 K HA 0.003 4.324 4.320 0.001 0.000 0.201 799 K C 0.907 177.512 176.600 0.008 0.000 1.048 799 K CA 0.783 57.132 56.287 0.103 0.000 0.956 799 K CB 0.340 32.990 32.500 0.250 0.000 0.746 799 K HN 0.420 nan 8.250 nan 0.000 0.461 800 G N -0.366 108.437 108.800 0.005 0.000 2.183 800 G HA2 -0.228 3.733 3.960 0.001 0.000 0.168 800 G HA3 -0.228 3.733 3.960 0.001 0.000 0.168 800 G C 0.415 175.184 174.900 -0.217 0.000 1.008 800 G CA -0.287 44.741 45.100 -0.120 0.000 0.677 800 G HN 0.200 nan 8.290 nan 0.000 0.498 801 Y N 0.276 120.552 120.300 -0.041 0.000 2.231 801 Y HA 0.445 4.995 4.550 0.001 0.000 0.294 801 Y C 1.926 177.794 175.900 -0.054 0.000 1.120 801 Y CA 1.060 59.128 58.100 -0.054 0.000 1.141 801 Y CB 0.118 38.613 38.460 0.058 0.000 1.022 801 Y HN 0.253 nan 8.280 nan 0.000 0.523 802 L N 0.051 121.377 121.223 0.171 0.000 2.332 802 L HA 0.509 4.850 4.340 0.001 0.000 0.269 802 L C -0.737 176.204 176.870 0.119 0.000 1.016 802 L CA -1.179 53.750 54.840 0.148 0.000 0.809 802 L CB 1.409 43.547 42.059 0.130 0.000 1.280 802 L HN -0.103 nan 8.230 nan 0.000 0.447 803 Q N 1.551 121.443 119.800 0.154 0.000 2.337 803 Q HA 0.280 4.620 4.340 0.001 0.000 0.260 803 Q C -0.901 175.197 176.000 0.162 0.000 0.982 803 Q CA -0.489 55.385 55.803 0.118 0.000 0.734 803 Q CB 1.351 30.122 28.738 0.055 0.000 1.272 803 Q HN 0.470 nan 8.270 nan 0.000 0.461 804 R N 2.309 122.908 120.500 0.166 0.000 2.570 804 R HA 0.442 4.782 4.340 0.001 0.000 0.277 804 R C 0.140 176.430 176.300 -0.016 0.000 1.039 804 R CA 0.675 56.814 56.100 0.064 0.000 1.065 804 R CB 0.351 30.674 30.300 0.039 0.000 0.964 804 R HN 0.851 nan 8.270 nan 0.000 0.428 805 G N 1.764 110.512 108.800 -0.087 0.000 2.653 805 G HA2 -0.102 3.858 3.960 0.001 0.000 0.265 805 G HA3 -0.102 3.858 3.960 0.001 0.000 0.265 805 G C 0.194 175.059 174.900 -0.059 0.000 1.237 805 G CA -0.328 44.736 45.100 -0.059 0.000 0.946 805 G HN 0.818 nan 8.290 nan 0.000 0.522 806 D N -0.703 119.673 120.400 -0.040 0.000 2.144 806 D HA -0.125 4.516 4.640 0.001 0.000 0.199 806 D C 2.086 178.360 176.300 -0.044 0.000 0.984 806 D CA 1.671 55.650 54.000 -0.034 0.000 0.834 806 D CB -0.018 40.768 40.800 -0.023 0.000 0.955 806 D HN 0.484 nan 8.370 nan 0.000 0.465 807 D N -1.358 119.010 120.400 -0.053 0.000 2.310 807 D HA 0.027 4.668 4.640 0.001 0.000 0.212 807 D C 1.744 177.998 176.300 -0.075 0.000 0.965 807 D CA 1.090 55.057 54.000 -0.055 0.000 0.879 807 D CB -0.544 40.224 40.800 -0.053 0.000 0.921 807 D HN 0.257 nan 8.370 nan 0.000 0.510 808 G N -0.175 108.564 108.800 -0.101 0.000 2.179 808 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 808 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 808 G C 0.444 175.230 174.900 -0.190 0.000 0.977 808 G CA 0.321 45.346 45.100 -0.125 0.000 0.641 808 G HN 0.475 nan 8.290 nan 0.000 0.533 809 E N 0.226 120.312 120.200 -0.190 0.000 2.995 809 E HA 0.362 4.713 4.350 0.001 0.000 0.203 809 E C 0.243 176.719 176.600 -0.207 0.000 0.980 809 E CA 0.555 56.836 56.400 -0.198 0.000 1.172 809 E CB 0.663 30.303 29.700 -0.100 0.000 1.088 809 E HN 0.701 nan 8.360 nan 0.000 0.463 810 S N -0.744 114.719 115.700 -0.395 0.000 2.688 810 S HA 0.670 5.140 4.470 0.001 0.000 0.275 810 S C -1.071 173.150 174.600 -0.630 0.000 1.175 810 S CA -0.786 57.207 58.200 -0.344 0.000 0.818 810 S CB 1.348 64.477 63.200 -0.118 0.000 1.157 810 S HN 0.136 nan 8.310 nan 0.000 0.482 811 Y N -0.917 119.426 120.300 0.072 0.000 2.615 811 Y HA 0.806 5.357 4.550 0.001 0.000 0.341 811 Y C -0.243 175.700 175.900 0.071 0.000 1.089 811 Y CA -0.891 57.252 58.100 0.073 0.000 1.049 811 Y CB 2.303 40.815 38.460 0.086 0.000 1.296 811 Y HN 1.146 nan 8.280 nan 0.000 0.470 812 A N 1.003 123.976 122.820 0.256 0.000 2.408 812 A HA 0.503 4.824 4.320 0.001 0.000 0.295 812 A C -2.240 175.468 177.584 0.206 0.000 1.040 812 A CA -0.643 51.504 52.037 0.183 0.000 0.707 812 A CB 0.489 19.555 19.000 0.110 0.000 1.235 812 A HN 0.673 nan 8.150 nan 0.000 0.418 813 Y N 3.769 124.119 120.300 0.082 0.000 2.496 813 Y HA 0.452 5.002 4.550 0.001 0.000 0.334 813 Y C -0.167 175.768 175.900 0.058 0.000 1.080 813 Y CA -0.253 57.893 58.100 0.077 0.000 1.355 813 Y CB 0.424 38.923 38.460 0.065 0.000 1.193 813 Y HN 0.709 nan 8.280 nan 0.000 0.523 814 L N 4.084 125.061 121.223 -0.410 0.000 2.322 814 L HA 0.988 5.328 4.340 0.001 0.000 0.269 814 L C 0.377 176.954 176.870 -0.488 0.000 1.012 814 L CA -0.849 53.783 54.840 -0.347 0.000 0.815 814 L CB 0.705 42.660 42.059 -0.173 0.000 1.295 814 L HN 0.872 nan 8.230 nan 0.000 0.438 815 A N 0.000 122.660 122.820 -0.266 0.000 2.254 815 A HA 0.000 4.321 4.320 0.001 0.000 0.244 815 A CA 0.000 51.916 52.037 -0.201 0.000 0.836 815 A CB 0.000 18.906 19.000 -0.156 0.000 0.831 815 A HN 0.000 nan 8.150 nan 0.000 0.486