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 2ve8_1_G DATA FIRST_RESID 747 DATA SEQUENCE DPLYDEAVRF VTESRRASIS AVQRKLKIGY NRAARMIEAM EMAGVVTPMN DATA SEQUENCE TNGSREVIAP A 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 0.000 176.350 176.300 0.083 0.000 2.045 747 D CA 0.000 54.026 54.000 0.042 0.000 0.868 747 D CB 0.000 40.838 40.800 0.064 0.000 0.688 748 P HA 0.060 nan 4.420 nan 0.000 0.225 748 P C 1.475 178.814 177.300 0.065 0.000 1.148 748 P CA 0.463 63.597 63.100 0.057 0.000 0.779 748 P CB 0.503 32.223 31.700 0.033 0.000 0.780 749 L N -2.682 118.583 121.223 0.070 0.000 2.592 749 L HA 0.061 4.393 4.340 -0.012 0.000 0.227 749 L C 2.324 179.238 176.870 0.073 0.000 1.127 749 L CA -0.009 54.862 54.840 0.052 0.000 0.884 749 L CB -0.494 41.579 42.059 0.023 0.000 1.065 749 L HN -0.104 nan 8.230 nan 0.000 0.457 750 Y N 1.164 121.465 120.300 0.002 0.000 2.128 750 Y HA -0.316 4.232 4.550 -0.004 0.000 0.284 750 Y C 2.074 177.984 175.900 0.016 0.000 1.154 750 Y CA 1.907 60.011 58.100 0.007 0.000 1.149 750 Y CB 0.147 38.609 38.460 0.003 0.000 0.976 750 Y HN 0.215 nan 8.280 nan 0.000 0.505 751 D N -0.156 120.222 120.400 -0.037 0.000 2.219 751 D HA -0.138 4.495 4.640 -0.012 0.000 0.205 751 D C 1.965 178.193 176.300 -0.120 0.000 0.970 751 D CA 1.361 55.291 54.000 -0.117 0.000 0.851 751 D CB -0.169 40.651 40.800 0.032 0.000 0.943 751 D HN 0.460 nan 8.370 nan 0.000 0.488 752 E N 0.708 120.869 120.200 -0.065 0.000 2.112 752 E HA 0.013 4.356 4.350 -0.012 0.000 0.190 752 E C 1.867 178.449 176.600 -0.029 0.000 0.979 752 E CA 1.045 57.426 56.400 -0.032 0.000 0.814 752 E CB -0.225 29.467 29.700 -0.013 0.000 0.762 752 E HN 0.109 nan 8.360 nan 0.000 0.460 753 A N 0.162 122.934 122.820 -0.079 0.000 1.908 753 A HA -0.145 4.167 4.320 -0.012 0.000 0.218 753 A C 2.463 180.000 177.584 -0.078 0.000 1.181 753 A CA 1.676 53.687 52.037 -0.043 0.000 0.627 753 A CB -0.807 18.143 19.000 -0.083 0.000 0.818 753 A HN 0.201 nan 8.150 nan 0.000 0.445 754 V N -0.042 119.704 119.914 -0.281 0.000 2.343 754 V HA -0.251 3.861 4.120 -0.012 0.000 0.247 754 V C 2.642 178.665 176.094 -0.119 0.000 1.051 754 V CA 2.266 64.413 62.300 -0.254 0.000 1.036 754 V CB -0.795 30.812 31.823 -0.360 0.000 0.654 754 V HN 0.685 nan 8.190 nan 0.000 0.451 755 R N -0.518 119.935 120.500 -0.077 0.000 2.083 755 R HA -0.229 4.104 4.340 -0.012 0.000 0.237 755 R C 2.305 178.598 176.300 -0.012 0.000 1.137 755 R CA 2.293 58.373 56.100 -0.033 0.000 0.951 755 R CB -0.470 29.827 30.300 -0.005 0.000 0.851 755 R HN 0.480 nan 8.270 nan 0.000 0.434 756 F N 0.834 120.737 119.950 -0.077 0.000 2.102 756 F HA -0.180 4.341 4.527 -0.010 0.000 0.298 756 F C 1.922 177.689 175.800 -0.056 0.000 1.105 756 F CA 1.559 59.524 58.000 -0.058 0.000 1.239 756 F CB -0.560 38.407 39.000 -0.056 0.000 0.991 756 F HN -0.174 nan 8.300 nan 0.000 0.474 757 V N 0.693 120.458 119.914 -0.249 0.000 2.332 757 V HA -0.346 3.767 4.120 -0.012 0.000 0.248 757 V C 2.590 178.515 176.094 -0.281 0.000 1.055 757 V CA 2.536 64.645 62.300 -0.318 0.000 1.038 757 V CB -1.451 30.312 31.823 -0.100 0.000 0.651 757 V HN 0.669 nan 8.190 nan 0.000 0.450 758 T N -2.722 111.720 114.554 -0.188 0.000 2.985 758 T HA -0.090 4.253 4.350 -0.012 0.000 0.266 758 T C 1.620 176.230 174.700 -0.150 0.000 1.076 758 T CA 1.236 63.252 62.100 -0.140 0.000 1.135 758 T CB -0.154 68.659 68.868 -0.092 0.000 0.890 758 T HN 0.561 nan 8.240 nan 0.000 0.480 759 E N 1.501 121.591 120.200 -0.183 0.000 2.086 759 E HA -0.043 4.300 4.350 -0.012 0.000 0.190 759 E C 2.525 178.999 176.600 -0.210 0.000 0.975 759 E CA 1.259 57.566 56.400 -0.154 0.000 0.813 759 E CB 0.005 29.633 29.700 -0.119 0.000 0.768 759 E HN 0.729 nan 8.360 nan 0.000 0.457 760 S N -0.067 115.404 115.700 -0.381 0.000 2.496 760 S HA -0.008 4.454 4.470 -0.012 0.000 0.224 760 S C 0.881 175.319 174.600 -0.270 0.000 0.996 760 S CA -0.041 57.929 58.200 -0.383 0.000 0.927 760 S CB 0.200 62.976 63.200 -0.707 0.000 0.774 760 S HN 0.098 nan 8.310 nan 0.000 0.524 761 R N 0.135 120.484 120.500 -0.252 0.000 3.951 761 R HA -0.122 4.210 4.340 -0.012 0.000 0.352 761 R C -0.871 175.343 176.300 -0.143 0.000 1.178 761 R CA 0.878 56.882 56.100 -0.160 0.000 0.949 761 R CB -2.679 27.559 30.300 -0.104 0.000 1.452 761 R HN 0.595 nan 8.270 nan 0.000 0.540 762 R N 0.817 121.193 120.500 -0.208 0.000 2.278 762 R HA 0.494 4.827 4.340 -0.012 0.000 0.322 762 R C 0.168 176.431 176.300 -0.061 0.000 1.058 762 R CA 0.251 56.286 56.100 -0.107 0.000 0.991 762 R CB 1.391 31.643 30.300 -0.080 0.000 1.140 762 R HN 0.217 nan 8.270 nan 0.000 0.518 763 A N 2.303 125.104 122.820 -0.032 0.000 3.078 763 A HA 0.233 4.546 4.320 -0.012 0.000 0.279 763 A C -0.008 177.587 177.584 0.018 0.000 1.594 763 A CA -0.278 51.753 52.037 -0.009 0.000 1.301 763 A CB -0.095 18.896 19.000 -0.015 0.000 1.162 763 A HN 0.605 nan 8.150 nan 0.000 0.585 764 S N -0.093 115.634 115.700 0.046 0.000 2.546 764 S HA 0.586 5.049 4.470 -0.012 0.000 0.274 764 S C 0.612 175.237 174.600 0.041 0.000 1.121 764 S CA -0.656 57.570 58.200 0.044 0.000 0.887 764 S CB 0.846 64.078 63.200 0.052 0.000 1.094 764 S HN 0.245 nan 8.310 nan 0.000 0.474 765 I N 1.668 122.236 120.570 -0.003 0.000 2.286 765 I HA -0.137 4.025 4.170 -0.012 0.000 0.248 765 I C 2.809 178.912 176.117 -0.022 0.000 1.115 765 I CA 1.472 62.731 61.300 -0.069 0.000 1.392 765 I CB -0.408 37.469 38.000 -0.206 0.000 1.065 765 I HN 0.831 nan 8.210 nan 0.000 0.418 766 S N 0.501 116.223 115.700 0.036 0.000 2.368 766 S HA -0.181 4.281 4.470 -0.012 0.000 0.225 766 S C 2.207 176.835 174.600 0.047 0.000 1.030 766 S CA 1.467 59.702 58.200 0.057 0.000 0.999 766 S CB -0.173 63.072 63.200 0.075 0.000 0.844 766 S HN 0.482 nan 8.310 nan 0.000 0.459 767 A N 0.647 123.522 122.820 0.092 0.000 1.898 767 A HA 0.009 4.321 4.320 -0.012 0.000 0.216 767 A C 2.327 179.931 177.584 0.033 0.000 1.181 767 A CA 1.721 53.857 52.037 0.164 0.000 0.620 767 A CB -0.979 18.220 19.000 0.332 0.000 0.819 767 A HN 0.442 nan 8.150 nan 0.000 0.442 768 V N 0.012 119.957 119.914 0.053 0.000 2.358 768 V HA -0.302 3.811 4.120 -0.012 0.000 0.246 768 V C 2.640 178.637 176.094 -0.162 0.000 1.047 768 V CA 2.165 64.404 62.300 -0.101 0.000 1.035 768 V CB -0.913 30.915 31.823 0.009 0.000 0.658 768 V HN 0.617 nan 8.190 nan 0.000 0.452 769 Q N -0.332 119.416 119.800 -0.086 0.000 2.096 769 Q HA -0.237 4.095 4.340 -0.012 0.000 0.204 769 Q C 2.493 178.438 176.000 -0.092 0.000 0.982 769 Q CA 1.744 57.506 55.803 -0.069 0.000 0.850 769 Q CB -0.205 28.525 28.738 -0.012 0.000 0.901 769 Q HN 0.589 nan 8.270 nan 0.000 0.422 770 R N 0.239 120.680 120.500 -0.099 0.000 2.090 770 R HA -0.109 4.223 4.340 -0.012 0.000 0.228 770 R C 2.202 178.394 176.300 -0.180 0.000 1.110 770 R CA 1.172 57.213 56.100 -0.099 0.000 0.973 770 R CB -0.053 30.213 30.300 -0.056 0.000 0.869 770 R HN -0.038 nan 8.270 nan 0.000 0.440 771 K N 1.111 121.299 120.400 -0.355 0.000 2.062 771 K HA -0.024 4.289 4.320 -0.012 0.000 0.205 771 K C 1.520 177.938 176.600 -0.303 0.000 1.051 771 K CA 1.393 57.391 56.287 -0.480 0.000 0.941 771 K CB 0.011 31.801 32.500 -1.184 0.000 0.719 771 K HN 0.108 nan 8.250 nan 0.000 0.440 772 L N 0.308 121.375 121.223 -0.260 0.000 2.585 772 L HA 0.157 4.490 4.340 -0.012 0.000 0.226 772 L C -0.181 176.631 176.870 -0.097 0.000 1.113 772 L CA -0.170 54.575 54.840 -0.157 0.000 0.876 772 L CB 0.076 42.058 42.059 -0.127 0.000 1.072 772 L HN 0.123 nan 8.230 nan 0.000 0.468 773 K N 1.219 121.564 120.400 -0.091 0.000 3.162 773 K HA -0.165 4.147 4.320 -0.012 0.000 0.268 773 K C -0.349 176.230 176.600 -0.035 0.000 1.062 773 K CA 0.829 57.084 56.287 -0.054 0.000 0.769 773 K CB -2.465 30.009 32.500 -0.043 0.000 1.274 773 K HN 0.569 nan 8.250 nan 0.000 0.478 774 I N -3.915 116.634 120.570 -0.035 0.000 3.023 774 I HA 0.768 4.930 4.170 -0.012 0.000 0.312 774 I C 0.883 177.001 176.117 0.002 0.000 1.056 774 I CA -1.052 60.239 61.300 -0.016 0.000 1.033 774 I CB 1.955 39.942 38.000 -0.022 0.000 1.233 774 I HN 0.002 nan 8.210 nan 0.000 0.462 775 G N 0.442 109.253 108.800 0.020 0.000 2.562 775 G HA2 0.154 4.107 3.960 -0.012 0.000 0.275 775 G HA3 0.154 4.107 3.960 -0.012 0.000 0.275 775 G C -0.076 174.869 174.900 0.074 0.000 1.196 775 G CA -0.330 44.804 45.100 0.056 0.000 0.908 775 G HN 0.843 nan 8.290 nan 0.000 0.524 776 Y N 0.418 120.719 120.300 0.001 0.000 2.128 776 Y HA -0.242 4.302 4.550 -0.010 0.000 0.284 776 Y C 2.671 178.577 175.900 0.011 0.000 1.154 776 Y CA 2.587 60.690 58.100 0.006 0.000 1.149 776 Y CB -0.122 38.342 38.460 0.006 0.000 0.976 776 Y HN 0.657 nan 8.280 nan 0.000 0.505 777 N N -0.522 118.271 118.700 0.156 0.000 2.188 777 N HA -0.178 4.555 4.740 -0.012 0.000 0.184 777 N C 2.005 177.503 175.510 -0.021 0.000 1.018 777 N CA 0.764 53.859 53.050 0.074 0.000 0.858 777 N CB -0.221 38.331 38.487 0.107 0.000 0.989 777 N HN 0.300 nan 8.380 nan 0.000 0.426 778 R N 1.175 121.670 120.500 -0.008 0.000 2.075 778 R HA -0.049 4.283 4.340 -0.012 0.000 0.232 778 R C 2.168 178.445 176.300 -0.039 0.000 1.126 778 R CA 1.312 57.405 56.100 -0.013 0.000 0.963 778 R CB -0.145 30.156 30.300 0.002 0.000 0.858 778 R HN 0.141 nan 8.270 nan 0.000 0.435 779 A N 0.638 123.408 122.820 -0.083 0.000 1.933 779 A HA -0.086 4.227 4.320 -0.012 0.000 0.218 779 A C 2.321 179.819 177.584 -0.142 0.000 1.175 779 A CA 1.614 53.589 52.037 -0.105 0.000 0.628 779 A CB -0.692 18.224 19.000 -0.140 0.000 0.814 779 A HN 0.536 nan 8.150 nan 0.000 0.444 780 A N -0.279 122.390 122.820 -0.251 0.000 1.898 780 A HA -0.137 4.176 4.320 -0.012 0.000 0.216 780 A C 2.243 179.774 177.584 -0.088 0.000 1.181 780 A CA 1.447 53.343 52.037 -0.234 0.000 0.620 780 A CB -0.427 18.384 19.000 -0.314 0.000 0.819 780 A HN 0.534 nan 8.150 nan 0.000 0.442 781 R N -1.104 119.364 120.500 -0.053 0.000 2.115 781 R HA -0.002 4.330 4.340 -0.012 0.000 0.230 781 R C 2.192 178.504 176.300 0.021 0.000 1.111 781 R CA 1.513 57.605 56.100 -0.013 0.000 0.976 781 R CB -0.339 29.955 30.300 -0.010 0.000 0.870 781 R HN 0.560 nan 8.270 nan 0.000 0.445 782 M N 0.062 119.692 119.600 0.051 0.000 2.132 782 M HA -0.142 4.331 4.480 -0.012 0.000 0.263 782 M C 2.059 178.458 176.300 0.165 0.000 1.065 782 M CA 1.313 56.716 55.300 0.172 0.000 1.122 782 M CB -0.135 32.571 32.600 0.176 0.000 1.365 782 M HN 0.078 nan 8.290 nan 0.000 0.411 783 I N 0.277 120.885 120.570 0.064 0.000 2.226 783 I HA -0.241 3.922 4.170 -0.012 0.000 0.245 783 I C 2.320 178.469 176.117 0.054 0.000 1.100 783 I CA 1.616 62.945 61.300 0.049 0.000 1.374 783 I CB -1.096 36.906 38.000 0.003 0.000 1.057 783 I HN 0.316 nan 8.210 nan 0.000 0.413 784 E N 1.274 121.494 120.200 0.032 0.000 2.110 784 E HA -0.146 4.197 4.350 -0.012 0.000 0.193 784 E C 2.215 178.837 176.600 0.036 0.000 0.988 784 E CA 1.519 57.935 56.400 0.025 0.000 0.804 784 E CB -0.105 29.600 29.700 0.009 0.000 0.745 784 E HN 0.394 nan 8.360 nan 0.000 0.458 785 A N 0.272 123.121 122.820 0.048 0.000 1.933 785 A HA -0.187 4.125 4.320 -0.012 0.000 0.218 785 A C 2.244 179.902 177.584 0.122 0.000 1.175 785 A CA 1.759 53.809 52.037 0.022 0.000 0.628 785 A CB -0.536 18.401 19.000 -0.105 0.000 0.814 785 A HN 0.337 nan 8.150 nan 0.000 0.444 786 M N -1.085 118.650 119.600 0.224 0.000 2.159 786 M HA -0.177 4.296 4.480 -0.012 0.000 0.263 786 M C 2.197 178.554 176.300 0.094 0.000 1.063 786 M CA 1.920 57.334 55.300 0.189 0.000 1.110 786 M CB -0.381 32.288 32.600 0.116 0.000 1.374 786 M HN 0.659 nan 8.290 nan 0.000 0.411 787 E N 0.554 120.793 120.200 0.064 0.000 2.077 787 E HA -0.199 4.143 4.350 -0.012 0.000 0.193 787 E C 2.022 178.642 176.600 0.033 0.000 0.989 787 E CA 1.116 57.539 56.400 0.038 0.000 0.800 787 E CB 0.157 29.873 29.700 0.027 0.000 0.746 787 E HN 0.350 nan 8.360 nan 0.000 0.452 788 M N 0.253 119.872 119.600 0.031 0.000 2.213 788 M HA -0.097 4.375 4.480 -0.012 0.000 0.263 788 M C 2.193 178.506 176.300 0.023 0.000 1.062 788 M CA 1.297 56.607 55.300 0.017 0.000 1.105 788 M CB -0.817 31.782 32.600 -0.000 0.000 1.385 788 M HN 0.203 nan 8.290 nan 0.000 0.417 789 A N -0.904 121.944 122.820 0.046 0.000 2.251 789 A HA 0.421 4.734 4.320 -0.012 0.000 0.209 789 A C 1.614 179.225 177.584 0.045 0.000 1.187 789 A CA 0.841 52.911 52.037 0.054 0.000 0.823 789 A CB -0.666 18.399 19.000 0.110 0.000 0.846 789 A HN 0.636 nan 8.150 nan 0.000 0.486 790 G N -1.646 107.175 108.800 0.036 0.000 2.147 790 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.244 790 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.244 790 G C 0.791 175.704 174.900 0.022 0.000 1.005 790 G CA 0.466 45.581 45.100 0.024 0.000 0.713 790 G HN 0.604 nan 8.290 nan 0.000 0.515 791 V N -0.562 119.371 119.914 0.032 0.000 2.535 791 V HA 0.230 4.343 4.120 -0.012 0.000 0.246 791 V C 1.666 177.761 176.094 0.002 0.000 1.045 791 V CA 1.828 64.138 62.300 0.016 0.000 1.058 791 V CB 0.397 32.233 31.823 0.021 0.000 0.689 791 V HN 1.173 nan 8.190 nan 0.000 0.461 792 V N -2.567 117.354 119.914 0.012 0.000 3.001 792 V HA 0.744 4.857 4.120 -0.012 0.000 0.314 792 V C -0.022 176.077 176.094 0.008 0.000 1.099 792 V CA -0.330 61.972 62.300 0.003 0.000 0.989 792 V CB 1.417 33.242 31.823 0.005 0.000 1.040 792 V HN 0.316 nan 8.190 nan 0.000 0.434 793 T N 0.329 114.886 114.554 0.004 0.000 2.813 793 T HA 0.534 4.877 4.350 -0.012 0.000 0.297 793 T C -2.399 172.306 174.700 0.009 0.000 1.036 793 T CA -1.171 60.932 62.100 0.005 0.000 1.044 793 T CB 0.557 69.427 68.868 0.003 0.000 0.993 793 T HN 0.750 nan 8.240 nan 0.000 0.535 794 P HA 0.094 nan 4.420 nan 0.000 0.269 794 P C 0.087 177.393 177.300 0.010 0.000 1.217 794 P CA -0.233 62.874 63.100 0.011 0.000 0.783 794 P CB 0.244 31.949 31.700 0.009 0.000 0.898 795 M N 1.942 121.550 119.600 0.013 0.000 2.248 795 M HA 0.035 4.507 4.480 -0.012 0.000 0.345 795 M C 1.261 177.568 176.300 0.012 0.000 1.243 795 M CA 0.613 55.922 55.300 0.014 0.000 1.090 795 M CB -0.250 32.361 32.600 0.018 0.000 1.683 795 M HN 0.440 nan 8.290 nan 0.000 0.450 796 N N 0.844 119.550 118.700 0.011 0.000 2.418 796 N HA 0.218 4.951 4.740 -0.012 0.000 0.283 796 N C 0.699 176.215 175.510 0.010 0.000 1.267 796 N CA -0.336 52.719 53.050 0.009 0.000 0.975 796 N CB 0.469 38.960 38.487 0.007 0.000 1.167 796 N HN 0.656 nan 8.380 nan 0.000 0.581 797 T N -2.977 111.582 114.554 0.009 0.000 3.051 797 T HA -0.162 4.181 4.350 -0.012 0.000 0.269 797 T C 0.943 175.649 174.700 0.010 0.000 1.127 797 T CA 1.304 63.409 62.100 0.009 0.000 1.107 797 T CB -0.941 67.931 68.868 0.007 0.000 0.898 797 T HN 0.794 nan 8.240 nan 0.000 0.517 798 N N 0.370 119.076 118.700 0.010 0.000 2.235 798 N HA 0.396 5.129 4.740 -0.012 0.000 0.209 798 N C 1.235 176.754 175.510 0.015 0.000 1.122 798 N CA 0.119 53.176 53.050 0.012 0.000 0.845 798 N CB 0.171 38.664 38.487 0.010 0.000 1.004 798 N HN 0.405 nan 8.380 nan 0.000 0.499 799 G N -1.286 107.524 108.800 0.016 0.000 2.141 799 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.231 799 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.231 799 G C -0.272 174.640 174.900 0.021 0.000 0.984 799 G CA 0.146 45.259 45.100 0.021 0.000 0.660 799 G HN 0.390 nan 8.290 nan 0.000 0.525 800 S N -0.207 115.503 115.700 0.016 0.000 2.549 800 S HA 0.810 5.273 4.470 -0.012 0.000 0.297 800 S C 0.416 175.023 174.600 0.011 0.000 1.115 800 S CA -0.640 57.569 58.200 0.014 0.000 1.059 800 S CB 1.529 64.736 63.200 0.011 0.000 1.046 800 S HN 0.514 nan 8.310 nan 0.000 0.506 801 R N 1.130 121.636 120.500 0.009 0.000 2.832 801 R HA 0.649 4.982 4.340 -0.012 0.000 0.271 801 R C -0.906 175.393 176.300 -0.002 0.000 0.996 801 R CA -0.963 55.140 56.100 0.005 0.000 0.977 801 R CB 1.121 31.425 30.300 0.007 0.000 1.168 801 R HN 0.460 nan 8.270 nan 0.000 0.482 802 E N 0.764 120.961 120.200 -0.006 0.000 2.369 802 E HA 0.287 4.630 4.350 -0.012 0.000 0.270 802 E C -0.937 175.652 176.600 -0.019 0.000 0.909 802 E CA -0.934 55.458 56.400 -0.014 0.000 0.775 802 E CB 2.417 32.109 29.700 -0.013 0.000 1.270 802 E HN 0.176 nan 8.360 nan 0.000 0.445 803 V N 3.170 123.065 119.914 -0.031 0.000 2.488 803 V HA 0.143 4.255 4.120 -0.012 0.000 0.277 803 V C 1.511 177.588 176.094 -0.028 0.000 1.046 803 V CA 0.183 62.461 62.300 -0.037 0.000 0.986 803 V CB 0.417 32.204 31.823 -0.061 0.000 0.989 803 V HN 0.617 nan 8.190 nan 0.000 0.475 804 I N 3.204 123.762 120.570 -0.020 0.000 2.494 804 I HA 0.133 4.296 4.170 -0.012 0.000 0.250 804 I C 1.618 177.724 176.117 -0.018 0.000 1.112 804 I CA 0.629 61.920 61.300 -0.015 0.000 1.438 804 I CB -0.078 37.918 38.000 -0.006 0.000 1.111 804 I HN 0.681 nan 8.210 nan 0.000 0.431 805 A N 2.532 125.339 122.820 -0.021 0.000 2.483 805 A HA 0.146 4.459 4.320 -0.012 0.000 0.238 805 A C -1.286 176.279 177.584 -0.031 0.000 1.070 805 A CA -0.779 51.244 52.037 -0.023 0.000 0.770 805 A CB -0.463 18.522 19.000 -0.025 0.000 1.008 805 A HN 0.147 nan 8.150 nan 0.000 0.497 806 P HA 0.179 nan 4.420 nan 0.000 0.229 806 P C 0.262 177.539 177.300 -0.039 0.000 1.160 806 P CA 1.636 64.717 63.100 -0.030 0.000 0.777 806 P CB 0.144 31.831 31.700 -0.022 0.000 0.814 807 A N 0.000 122.795 122.820 -0.041 0.000 2.254 807 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 807 A CA 0.000 nan 52.037 nan 0.000 0.836 807 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 807 A HN 0.000 nan 8.150 nan 0.000 0.486