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 2ve9_1_D DATA FIRST_RESID 747 DATA SEQUENCE DPLYDEAVRF VTESRRASIS AVQRKLKIGY NRAARMIEAM EMAGVVTPMN DATA SEQUENCE TNGSREVIAP APV 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 747 D HA 0.000 nan 4.640 nan 0.000 0.175 747 D C 0.000 176.339 176.300 0.065 0.000 2.045 747 D CA 0.000 54.019 54.000 0.031 0.000 0.868 747 D CB 0.000 40.835 40.800 0.059 0.000 0.688 748 P HA 0.116 nan 4.420 nan 0.000 0.228 748 P C 1.374 178.713 177.300 0.064 0.000 1.151 748 P CA 0.524 63.653 63.100 0.049 0.000 0.770 748 P CB 0.371 32.087 31.700 0.028 0.000 0.786 749 L N -3.103 118.163 121.223 0.072 0.000 2.592 749 L HA 0.061 4.401 4.340 0.000 0.000 0.227 749 L C 2.067 178.988 176.870 0.086 0.000 1.127 749 L CA 0.034 54.910 54.840 0.058 0.000 0.884 749 L CB -0.471 41.607 42.059 0.032 0.000 1.065 749 L HN -0.048 nan 8.230 nan 0.000 0.457 750 Y N 1.438 121.741 120.300 0.005 0.000 2.165 750 Y HA -0.326 4.224 4.550 -0.000 0.000 0.286 750 Y C 2.168 178.080 175.900 0.020 0.000 1.155 750 Y CA 1.904 60.011 58.100 0.011 0.000 1.164 750 Y CB 0.145 38.608 38.460 0.005 0.000 0.978 750 Y HN 0.250 nan 8.280 nan 0.000 0.513 751 D N 0.092 120.523 120.400 0.052 0.000 2.144 751 D HA -0.162 4.479 4.640 0.000 0.000 0.200 751 D C 1.940 178.199 176.300 -0.069 0.000 0.978 751 D CA 1.609 55.591 54.000 -0.029 0.000 0.833 751 D CB -0.250 40.580 40.800 0.049 0.000 0.961 751 D HN 0.572 nan 8.370 nan 0.000 0.470 752 E N 0.694 120.877 120.200 -0.029 0.000 2.077 752 E HA -0.136 4.214 4.350 0.000 0.000 0.193 752 E C 2.111 178.706 176.600 -0.009 0.000 0.989 752 E CA 1.052 57.445 56.400 -0.012 0.000 0.800 752 E CB -0.034 29.664 29.700 -0.003 0.000 0.746 752 E HN 0.191 nan 8.360 nan 0.000 0.452 753 A N 0.842 123.626 122.820 -0.060 0.000 1.877 753 A HA -0.157 4.163 4.320 0.000 0.000 0.216 753 A C 2.512 180.053 177.584 -0.072 0.000 1.186 753 A CA 1.279 53.293 52.037 -0.038 0.000 0.620 753 A CB -0.735 18.215 19.000 -0.083 0.000 0.822 753 A HN 0.124 nan 8.150 nan 0.000 0.443 754 V N 0.198 119.949 119.914 -0.272 0.000 2.332 754 V HA -0.289 3.831 4.120 0.000 0.000 0.248 754 V C 2.659 178.688 176.094 -0.108 0.000 1.055 754 V CA 2.381 64.533 62.300 -0.246 0.000 1.038 754 V CB -0.869 30.741 31.823 -0.356 0.000 0.651 754 V HN 0.692 nan 8.190 nan 0.000 0.450 755 R N -0.540 119.922 120.500 -0.064 0.000 2.083 755 R HA -0.234 4.106 4.340 0.000 0.000 0.237 755 R C 2.291 178.600 176.300 0.015 0.000 1.137 755 R CA 2.319 58.409 56.100 -0.017 0.000 0.951 755 R CB -0.451 29.854 30.300 0.008 0.000 0.851 755 R HN 0.489 nan 8.270 nan 0.000 0.434 756 F N 0.684 120.594 119.950 -0.068 0.000 2.113 756 F HA -0.141 4.386 4.527 0.000 0.000 0.297 756 F C 1.912 177.684 175.800 -0.047 0.000 1.103 756 F CA 1.405 59.376 58.000 -0.049 0.000 1.248 756 F CB -0.495 38.478 39.000 -0.044 0.000 0.999 756 F HN -0.178 nan 8.300 nan 0.000 0.475 757 V N 0.690 120.486 119.914 -0.196 0.000 2.287 757 V HA -0.345 3.775 4.120 0.000 0.000 0.248 757 V C 2.615 178.546 176.094 -0.272 0.000 1.053 757 V CA 2.578 64.709 62.300 -0.283 0.000 1.027 757 V CB -1.434 30.338 31.823 -0.085 0.000 0.646 757 V HN 0.650 nan 8.190 nan 0.000 0.447 758 T N -0.609 113.838 114.554 -0.177 0.000 2.951 758 T HA -0.160 4.190 4.350 0.000 0.000 0.268 758 T C 1.626 176.240 174.700 -0.144 0.000 1.073 758 T CA 1.355 63.375 62.100 -0.133 0.000 1.134 758 T CB -0.295 68.522 68.868 -0.085 0.000 0.884 758 T HN 0.806 nan 8.240 nan 0.000 0.479 759 E N 2.189 122.285 120.200 -0.174 0.000 2.076 759 E HA -0.098 4.252 4.350 0.000 0.000 0.190 759 E C 2.325 178.806 176.600 -0.198 0.000 0.979 759 E CA 1.324 57.636 56.400 -0.147 0.000 0.807 759 E CB -0.448 29.195 29.700 -0.094 0.000 0.761 759 E HN 0.653 nan 8.360 nan 0.000 0.454 760 S N 0.176 115.658 115.700 -0.364 0.000 2.496 760 S HA 0.040 4.510 4.470 0.000 0.000 0.224 760 S C 0.794 175.238 174.600 -0.260 0.000 0.996 760 S CA 0.062 58.038 58.200 -0.372 0.000 0.927 760 S CB 0.046 62.795 63.200 -0.751 0.000 0.774 760 S HN 0.180 nan 8.310 nan 0.000 0.524 761 R N 0.206 120.561 120.500 -0.242 0.000 3.875 761 R HA -0.125 4.215 4.340 0.000 0.000 0.321 761 R C -0.975 175.240 176.300 -0.143 0.000 1.196 761 R CA 0.848 56.854 56.100 -0.156 0.000 0.868 761 R CB -2.827 27.413 30.300 -0.100 0.000 1.333 761 R HN 0.625 nan 8.270 nan 0.000 0.522 762 R N 0.604 120.978 120.500 -0.209 0.000 2.247 762 R HA 0.509 4.849 4.340 0.000 0.000 0.329 762 R C 0.274 176.532 176.300 -0.069 0.000 1.014 762 R CA 0.228 56.258 56.100 -0.115 0.000 0.907 762 R CB 1.449 31.698 30.300 -0.084 0.000 1.146 762 R HN 0.235 nan 8.270 nan 0.000 0.499 763 A N 2.301 125.104 122.820 -0.028 0.000 3.056 763 A HA 0.156 4.476 4.320 0.000 0.000 0.274 763 A C -0.014 177.595 177.584 0.042 0.000 1.661 763 A CA -0.016 52.023 52.037 0.005 0.000 1.363 763 A CB 0.091 19.090 19.000 -0.000 0.000 1.139 763 A HN 0.460 nan 8.150 nan 0.000 0.598 764 S N 1.277 117.025 115.700 0.080 0.000 2.605 764 S HA 0.490 4.960 4.470 0.000 0.000 0.308 764 S C 0.993 175.664 174.600 0.118 0.000 1.113 764 S CA -0.675 57.583 58.200 0.097 0.000 1.049 764 S CB 0.385 63.650 63.200 0.107 0.000 1.001 764 S HN 0.438 nan 8.310 nan 0.000 0.480 765 I N 3.606 124.239 120.570 0.105 0.000 2.127 765 I HA -0.180 3.990 4.170 0.000 0.000 0.241 765 I C 2.474 178.659 176.117 0.114 0.000 1.075 765 I CA 1.376 62.743 61.300 0.111 0.000 1.334 765 I CB -0.385 37.705 38.000 0.151 0.000 1.040 765 I HN 0.596 nan 8.210 nan 0.000 0.405 766 S N 0.616 116.384 115.700 0.113 0.000 2.370 766 S HA -0.182 4.288 4.470 0.000 0.000 0.226 766 S C 2.211 176.849 174.600 0.064 0.000 1.033 766 S CA 1.359 59.611 58.200 0.087 0.000 1.011 766 S CB -0.403 62.838 63.200 0.068 0.000 0.852 766 S HN 0.560 nan 8.310 nan 0.000 0.457 767 A N 1.137 124.018 122.820 0.102 0.000 1.898 767 A HA -0.018 4.302 4.320 0.000 0.000 0.216 767 A C 2.342 179.914 177.584 -0.021 0.000 1.181 767 A CA 1.365 53.476 52.037 0.123 0.000 0.620 767 A CB -0.929 18.261 19.000 0.316 0.000 0.819 767 A HN 0.327 nan 8.150 nan 0.000 0.442 768 V N 0.146 120.098 119.914 0.064 0.000 2.282 768 V HA -0.376 3.744 4.120 0.000 0.000 0.249 768 V C 2.675 178.693 176.094 -0.125 0.000 1.057 768 V CA 2.403 64.667 62.300 -0.059 0.000 1.032 768 V CB -0.997 30.867 31.823 0.067 0.000 0.645 768 V HN 0.644 nan 8.190 nan 0.000 0.447 769 Q N -0.634 119.140 119.800 -0.043 0.000 2.077 769 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 769 Q C 2.545 178.499 176.000 -0.077 0.000 0.989 769 Q CA 1.951 57.733 55.803 -0.034 0.000 0.853 769 Q CB -0.242 28.509 28.738 0.023 0.000 0.907 769 Q HN 0.566 nan 8.270 nan 0.000 0.418 770 R N 0.223 120.665 120.500 -0.096 0.000 2.075 770 R HA -0.120 4.220 4.340 0.000 0.000 0.232 770 R C 2.257 178.447 176.300 -0.182 0.000 1.126 770 R CA 1.204 57.239 56.100 -0.108 0.000 0.963 770 R CB -0.075 30.178 30.300 -0.079 0.000 0.858 770 R HN -0.042 nan 8.270 nan 0.000 0.435 771 K N 1.035 121.228 120.400 -0.346 0.000 2.057 771 K HA -0.067 4.253 4.320 0.000 0.000 0.207 771 K C 1.633 178.064 176.600 -0.282 0.000 1.049 771 K CA 1.452 57.460 56.287 -0.466 0.000 0.931 771 K CB -0.079 31.750 32.500 -1.120 0.000 0.714 771 K HN 0.127 nan 8.250 nan 0.000 0.440 772 L N 1.049 122.134 121.223 -0.231 0.000 2.585 772 L HA 0.140 4.480 4.340 0.000 0.000 0.226 772 L C -0.036 176.784 176.870 -0.084 0.000 1.113 772 L CA 0.141 54.900 54.840 -0.135 0.000 0.876 772 L CB -0.383 41.611 42.059 -0.109 0.000 1.072 772 L HN 0.287 nan 8.230 nan 0.000 0.468 773 K N 1.505 121.855 120.400 -0.082 0.000 3.451 773 K HA -0.211 4.109 4.320 0.000 0.000 0.273 773 K C -0.437 176.145 176.600 -0.031 0.000 0.944 773 K CA 0.746 57.004 56.287 -0.049 0.000 0.734 773 K CB -2.461 30.015 32.500 -0.040 0.000 1.437 773 K HN 0.581 nan 8.250 nan 0.000 0.454 774 I N -3.087 117.466 120.570 -0.028 0.000 3.067 774 I HA 0.748 4.918 4.170 0.000 0.000 0.312 774 I C 0.642 176.762 176.117 0.005 0.000 1.073 774 I CA -1.069 60.223 61.300 -0.013 0.000 1.016 774 I CB 2.013 40.003 38.000 -0.017 0.000 1.227 774 I HN 0.145 nan 8.210 nan 0.000 0.456 775 G N 0.530 109.337 108.800 0.013 0.000 2.572 775 G HA2 0.119 4.079 3.960 0.000 0.000 0.261 775 G HA3 0.119 4.079 3.960 0.000 0.000 0.261 775 G C -0.007 174.926 174.900 0.055 0.000 1.197 775 G CA -0.186 44.939 45.100 0.042 0.000 0.870 775 G HN 0.853 nan 8.290 nan 0.000 0.548 776 Y N 1.121 121.422 120.300 0.002 0.000 2.081 776 Y HA -0.264 4.286 4.550 0.000 0.000 0.280 776 Y C 2.479 178.386 175.900 0.011 0.000 1.163 776 Y CA 2.658 60.762 58.100 0.006 0.000 1.135 776 Y CB -0.517 37.947 38.460 0.006 0.000 0.970 776 Y HN 0.604 nan 8.280 nan 0.000 0.498 777 N N -0.306 118.129 118.700 -0.443 0.000 2.244 777 N HA -0.132 4.609 4.740 0.000 0.000 0.183 777 N C 1.997 177.345 175.510 -0.270 0.000 1.016 777 N CA 0.989 53.737 53.050 -0.504 0.000 0.866 777 N CB -0.251 38.105 38.487 -0.220 0.000 0.980 777 N HN 0.340 nan 8.380 nan 0.000 0.430 778 R N 0.869 121.283 120.500 -0.144 0.000 2.066 778 R HA -0.013 4.327 4.340 0.000 0.000 0.232 778 R C 2.069 178.329 176.300 -0.067 0.000 1.131 778 R CA 1.306 57.360 56.100 -0.077 0.000 0.955 778 R CB -0.184 30.095 30.300 -0.035 0.000 0.851 778 R HN 0.179 nan 8.270 nan 0.000 0.432 779 A N 0.717 123.493 122.820 -0.073 0.000 1.933 779 A HA -0.108 4.212 4.320 0.000 0.000 0.218 779 A C 2.327 179.875 177.584 -0.060 0.000 1.175 779 A CA 1.699 53.712 52.037 -0.039 0.000 0.628 779 A CB -0.720 18.276 19.000 -0.008 0.000 0.814 779 A HN 0.547 nan 8.150 nan 0.000 0.444 780 A N -0.346 122.367 122.820 -0.179 0.000 1.898 780 A HA -0.136 4.184 4.320 0.000 0.000 0.216 780 A C 2.240 179.768 177.584 -0.093 0.000 1.181 780 A CA 1.413 53.343 52.037 -0.179 0.000 0.620 780 A CB -0.466 18.279 19.000 -0.425 0.000 0.819 780 A HN 0.531 nan 8.150 nan 0.000 0.442 781 R N -1.109 119.333 120.500 -0.097 0.000 2.091 781 R HA -0.111 4.229 4.340 0.000 0.000 0.238 781 R C 2.271 178.584 176.300 0.022 0.000 1.136 781 R CA 1.854 57.930 56.100 -0.040 0.000 0.959 781 R CB -0.389 29.885 30.300 -0.044 0.000 0.856 781 R HN 0.550 nan 8.270 nan 0.000 0.437 782 M N -0.002 119.633 119.600 0.059 0.000 2.175 782 M HA -0.142 4.338 4.480 0.000 0.000 0.264 782 M C 2.144 178.548 176.300 0.173 0.000 1.063 782 M CA 1.221 56.629 55.300 0.180 0.000 1.119 782 M CB -0.105 32.607 32.600 0.185 0.000 1.377 782 M HN 0.117 nan 8.290 nan 0.000 0.415 783 I N 0.461 121.082 120.570 0.085 0.000 2.286 783 I HA -0.239 3.931 4.170 0.000 0.000 0.248 783 I C 2.079 178.240 176.117 0.072 0.000 1.115 783 I CA 1.640 62.983 61.300 0.072 0.000 1.392 783 I CB -1.132 36.898 38.000 0.050 0.000 1.065 783 I HN 0.393 nan 8.210 nan 0.000 0.418 784 E N 1.023 121.253 120.200 0.051 0.000 2.085 784 E HA -0.203 4.147 4.350 0.000 0.000 0.194 784 E C 2.316 178.945 176.600 0.049 0.000 0.994 784 E CA 1.469 57.891 56.400 0.036 0.000 0.801 784 E CB -0.118 29.588 29.700 0.010 0.000 0.743 784 E HN 0.486 nan 8.360 nan 0.000 0.453 785 A N 1.134 123.998 122.820 0.072 0.000 1.930 785 A HA -0.156 4.164 4.320 0.000 0.000 0.217 785 A C 2.165 179.838 177.584 0.149 0.000 1.175 785 A CA 1.209 53.281 52.037 0.058 0.000 0.627 785 A CB -0.416 18.561 19.000 -0.037 0.000 0.815 785 A HN 0.131 nan 8.150 nan 0.000 0.443 786 M N -1.001 118.742 119.600 0.239 0.000 2.159 786 M HA -0.174 4.306 4.480 0.000 0.000 0.263 786 M C 2.205 178.566 176.300 0.101 0.000 1.063 786 M CA 1.922 57.338 55.300 0.193 0.000 1.110 786 M CB -0.355 32.312 32.600 0.112 0.000 1.374 786 M HN 0.665 nan 8.290 nan 0.000 0.411 787 E N 0.520 120.764 120.200 0.073 0.000 2.051 787 E HA -0.202 4.148 4.350 0.000 0.000 0.192 787 E C 2.025 178.648 176.600 0.038 0.000 0.991 787 E CA 1.146 57.574 56.400 0.046 0.000 0.799 787 E CB 0.152 29.873 29.700 0.036 0.000 0.748 787 E HN 0.341 nan 8.360 nan 0.000 0.449 788 M N 0.257 119.879 119.600 0.036 0.000 2.213 788 M HA -0.088 4.392 4.480 0.000 0.000 0.263 788 M C 2.189 178.503 176.300 0.024 0.000 1.062 788 M CA 1.295 56.608 55.300 0.021 0.000 1.105 788 M CB -0.791 31.812 32.600 0.006 0.000 1.385 788 M HN 0.209 nan 8.290 nan 0.000 0.417 789 A N -0.959 121.888 122.820 0.044 0.000 2.251 789 A HA 0.427 4.747 4.320 0.000 0.000 0.209 789 A C 1.623 179.235 177.584 0.047 0.000 1.187 789 A CA 0.851 52.918 52.037 0.051 0.000 0.823 789 A CB -0.634 18.422 19.000 0.094 0.000 0.846 789 A HN 0.633 nan 8.150 nan 0.000 0.486 790 G N -1.699 107.125 108.800 0.040 0.000 2.136 790 G HA2 -0.257 3.703 3.960 0.000 0.000 0.242 790 G HA3 -0.257 3.703 3.960 0.000 0.000 0.242 790 G C 0.831 175.747 174.900 0.027 0.000 0.989 790 G CA 0.476 45.593 45.100 0.028 0.000 0.682 790 G HN 0.602 nan 8.290 nan 0.000 0.522 791 V N -0.456 119.480 119.914 0.037 0.000 2.535 791 V HA 0.211 4.332 4.120 0.000 0.000 0.246 791 V C 1.671 177.770 176.094 0.007 0.000 1.045 791 V CA 1.892 64.204 62.300 0.022 0.000 1.058 791 V CB 0.283 32.123 31.823 0.029 0.000 0.689 791 V HN 1.172 nan 8.190 nan 0.000 0.461 792 V N -2.867 117.058 119.914 0.017 0.000 3.102 792 V HA 0.745 4.865 4.120 0.000 0.000 0.312 792 V C -0.081 176.022 176.094 0.015 0.000 1.135 792 V CA -0.355 61.951 62.300 0.010 0.000 1.022 792 V CB 1.403 33.234 31.823 0.014 0.000 1.056 792 V HN 0.288 nan 8.190 nan 0.000 0.436 793 T N 0.053 114.613 114.554 0.011 0.000 2.828 793 T HA 0.568 4.918 4.350 0.000 0.000 0.290 793 T C -2.392 172.318 174.700 0.017 0.000 1.019 793 T CA -1.295 60.812 62.100 0.012 0.000 1.031 793 T CB 0.702 69.575 68.868 0.008 0.000 1.001 793 T HN 0.734 nan 8.240 nan 0.000 0.531 794 P HA 0.077 nan 4.420 nan 0.000 0.270 794 P C -0.038 177.274 177.300 0.019 0.000 1.227 794 P CA -0.416 62.695 63.100 0.018 0.000 0.788 794 P CB 0.291 32.000 31.700 0.015 0.000 0.926 795 M N 1.982 121.595 119.600 0.022 0.000 2.228 795 M HA 0.063 4.543 4.480 0.000 0.000 0.351 795 M C 0.188 176.499 176.300 0.019 0.000 1.233 795 M CA 0.472 55.786 55.300 0.024 0.000 1.129 795 M CB -0.135 32.483 32.600 0.030 0.000 1.604 795 M HN 0.309 nan 8.290 nan 0.000 0.457 796 N N 1.022 119.732 118.700 0.017 0.000 2.364 796 N HA 0.196 4.936 4.740 0.000 0.000 0.264 796 N C 0.605 176.123 175.510 0.014 0.000 1.263 796 N CA -0.410 52.648 53.050 0.013 0.000 0.959 796 N CB 0.574 39.068 38.487 0.011 0.000 1.204 796 N HN 0.607 nan 8.380 nan 0.000 0.550 797 T N -0.418 114.143 114.554 0.011 0.000 2.929 797 T HA -0.110 4.240 4.350 0.000 0.000 0.271 797 T C 0.698 175.404 174.700 0.010 0.000 1.085 797 T CA 1.225 63.331 62.100 0.010 0.000 1.125 797 T CB -0.541 68.332 68.868 0.008 0.000 0.874 797 T HN 0.512 nan 8.240 nan 0.000 0.494 798 N N 0.386 119.093 118.700 0.010 0.000 2.336 798 N HA 0.340 5.080 4.740 0.000 0.000 0.189 798 N C 1.471 176.989 175.510 0.013 0.000 1.113 798 N CA 0.356 53.412 53.050 0.010 0.000 0.858 798 N CB 0.248 38.740 38.487 0.009 0.000 0.970 798 N HN 0.392 nan 8.380 nan 0.000 0.471 799 G N 0.032 108.842 108.800 0.016 0.000 2.205 799 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 799 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 799 G C 0.274 175.188 174.900 0.023 0.000 0.980 799 G CA 0.188 45.301 45.100 0.022 0.000 0.632 799 G HN 0.351 nan 8.290 nan 0.000 0.533 800 S N 0.306 116.017 115.700 0.018 0.000 2.573 800 S HA 0.615 5.085 4.470 0.000 0.000 0.277 800 S C 0.570 175.181 174.600 0.017 0.000 1.346 800 S CA 0.210 58.420 58.200 0.016 0.000 1.034 800 S CB 0.958 64.164 63.200 0.011 0.000 0.879 800 S HN 0.564 nan 8.310 nan 0.000 0.528 801 R N 1.162 121.671 120.500 0.015 0.000 2.626 801 R HA 0.359 4.699 4.340 0.000 0.000 0.274 801 R C -1.576 174.727 176.300 0.005 0.000 1.031 801 R CA -0.650 55.458 56.100 0.014 0.000 0.898 801 R CB 1.689 32.002 30.300 0.021 0.000 1.222 801 R HN 0.547 nan 8.270 nan 0.000 0.455 802 E N 0.759 120.959 120.200 0.001 0.000 2.277 802 E HA 0.359 4.709 4.350 0.000 0.000 0.266 802 E C -0.969 175.623 176.600 -0.013 0.000 0.901 802 E CA -0.835 55.560 56.400 -0.008 0.000 0.782 802 E CB 2.237 31.932 29.700 -0.008 0.000 1.228 802 E HN 0.130 nan 8.360 nan 0.000 0.424 803 V N 3.308 123.206 119.914 -0.026 0.000 2.530 803 V HA 0.131 4.251 4.120 0.000 0.000 0.282 803 V C 0.869 176.948 176.094 -0.024 0.000 1.048 803 V CA 0.174 62.455 62.300 -0.032 0.000 0.997 803 V CB 0.580 32.368 31.823 -0.057 0.000 0.987 803 V HN 0.679 nan 8.190 nan 0.000 0.477 804 I N 3.134 123.694 120.570 -0.016 0.000 2.556 804 I HA 0.166 4.336 4.170 0.000 0.000 0.251 804 I C 1.607 177.716 176.117 -0.014 0.000 1.105 804 I CA 0.651 61.944 61.300 -0.011 0.000 1.436 804 I CB -0.079 37.919 38.000 -0.003 0.000 1.139 804 I HN 0.680 nan 8.210 nan 0.000 0.438 805 A N 1.979 124.790 122.820 -0.015 0.000 2.425 805 A HA 0.308 4.628 4.320 0.000 0.000 0.242 805 A C -2.207 175.362 177.584 -0.025 0.000 1.077 805 A CA -0.829 51.198 52.037 -0.016 0.000 0.781 805 A CB -0.772 18.219 19.000 -0.014 0.000 1.020 805 A HN 0.024 nan 8.150 nan 0.000 0.494 806 P HA 0.326 nan 4.420 nan 0.000 0.270 806 P C -0.008 177.272 177.300 -0.034 0.000 1.223 806 P CA 0.162 63.247 63.100 -0.025 0.000 0.785 806 P CB 0.426 32.115 31.700 -0.017 0.000 0.923 807 A N 3.621 126.418 122.820 -0.038 0.000 2.507 807 A HA 0.181 4.501 4.320 0.000 0.000 0.235 807 A C -0.819 176.744 177.584 -0.034 0.000 1.070 807 A CA -0.456 51.554 52.037 -0.045 0.000 0.768 807 A CB -1.173 17.800 19.000 -0.045 0.000 1.011 807 A HN 0.509 nan 8.150 nan 0.000 0.502 808 P HA 0.181 nan 4.420 nan 0.000 0.216 808 P C 0.552 177.842 177.300 -0.016 0.000 1.153 808 P CA 2.190 65.276 63.100 -0.023 0.000 0.844 808 P CB -0.396 31.291 31.700 -0.021 0.000 0.787 809 V N 0.000 119.904 119.914 -0.017 0.000 2.409 809 V HA 0.000 4.120 4.120 0.000 0.000 0.244 809 V CA 0.000 nan 62.300 nan 0.000 1.235 809 V CB 0.000 nan 31.823 nan 0.000 1.184 809 V HN 0.000 nan 8.190 nan 0.000 0.556