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_E DATA FIRST_RESID 744 DATA SEQUENCE SEDDPLYDEA VRFVTESRRA SISAVQRKLK IGYNRAARMI EAMEMAGVVT DATA SEQUENCE PMNTNGSREV IAPAPVR 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 744 S HA 0.000 nan 4.470 nan 0.000 0.327 744 S C 0.000 174.404 174.600 -0.326 0.000 1.055 744 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 744 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 745 E N 0.125 120.013 120.200 -0.520 0.000 2.333 745 E HA -0.112 4.238 4.350 0.000 0.000 0.198 745 E C 0.138 176.454 176.600 -0.473 0.000 1.007 745 E CA 1.338 57.162 56.400 -0.960 0.000 0.845 745 E CB -0.488 28.818 29.700 -0.657 0.000 0.766 745 E HN 0.557 nan 8.360 nan 0.000 0.507 746 D N 1.426 121.692 120.400 -0.224 0.000 2.328 746 D HA -0.012 4.628 4.640 0.000 0.000 0.221 746 D C -0.091 176.193 176.300 -0.026 0.000 1.072 746 D CA 0.140 54.089 54.000 -0.086 0.000 0.850 746 D CB -0.151 40.610 40.800 -0.066 0.000 0.922 746 D HN 0.222 nan 8.370 nan 0.000 0.516 747 D N 1.556 121.947 120.400 -0.016 0.000 2.455 747 D HA -0.027 4.613 4.640 0.000 0.000 0.241 747 D C -1.530 174.815 176.300 0.074 0.000 1.138 747 D CA -1.301 52.723 54.000 0.039 0.000 0.877 747 D CB 1.957 42.801 40.800 0.074 0.000 1.187 747 D HN -0.074 nan 8.370 nan 0.000 0.451 748 P HA -0.020 nan 4.420 nan 0.000 0.231 748 P C 0.846 178.178 177.300 0.053 0.000 1.158 748 P CA 0.809 63.936 63.100 0.046 0.000 0.763 748 P CB 0.180 31.896 31.700 0.026 0.000 0.805 749 L N -3.883 117.379 121.223 0.065 0.000 2.766 749 L HA 0.193 4.533 4.340 0.000 0.000 0.242 749 L C 1.967 178.880 176.870 0.073 0.000 1.136 749 L CA -0.243 54.627 54.840 0.050 0.000 0.933 749 L CB -0.323 41.746 42.059 0.017 0.000 1.241 749 L HN -0.131 nan 8.230 nan 0.000 0.522 750 Y N 1.599 121.899 120.300 0.001 0.000 2.165 750 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 750 Y C 2.043 177.953 175.900 0.016 0.000 1.155 750 Y CA 1.976 60.081 58.100 0.007 0.000 1.164 750 Y CB 0.181 38.642 38.460 0.003 0.000 0.978 750 Y HN 0.225 nan 8.280 nan 0.000 0.513 751 D N -0.104 120.339 120.400 0.072 0.000 2.178 751 D HA -0.160 4.480 4.640 0.000 0.000 0.201 751 D C 1.996 178.252 176.300 -0.072 0.000 0.980 751 D CA 1.507 55.498 54.000 -0.015 0.000 0.842 751 D CB -0.250 40.589 40.800 0.066 0.000 0.948 751 D HN 0.434 nan 8.370 nan 0.000 0.472 752 E N 0.814 120.992 120.200 -0.037 0.000 2.152 752 E HA 0.010 4.360 4.350 0.000 0.000 0.192 752 E C 1.830 178.417 176.600 -0.021 0.000 0.983 752 E CA 1.030 57.419 56.400 -0.019 0.000 0.818 752 E CB -0.279 29.416 29.700 -0.009 0.000 0.758 752 E HN 0.119 nan 8.360 nan 0.000 0.467 753 A N 0.148 122.917 122.820 -0.085 0.000 1.902 753 A HA -0.135 4.185 4.320 0.000 0.000 0.217 753 A C 2.473 180.008 177.584 -0.083 0.000 1.181 753 A CA 1.674 53.675 52.037 -0.060 0.000 0.623 753 A CB -0.764 18.156 19.000 -0.133 0.000 0.818 753 A HN 0.194 nan 8.150 nan 0.000 0.443 754 V N -0.096 119.648 119.914 -0.282 0.000 2.358 754 V HA -0.235 3.885 4.120 0.000 0.000 0.246 754 V C 2.630 178.663 176.094 -0.101 0.000 1.047 754 V CA 2.222 64.377 62.300 -0.242 0.000 1.035 754 V CB -0.794 30.833 31.823 -0.327 0.000 0.658 754 V HN 0.691 nan 8.190 nan 0.000 0.452 755 R N -0.400 120.065 120.500 -0.057 0.000 2.091 755 R HA -0.229 4.111 4.340 0.000 0.000 0.238 755 R C 2.254 178.559 176.300 0.009 0.000 1.136 755 R CA 2.229 58.319 56.100 -0.016 0.000 0.959 755 R CB -0.447 29.859 30.300 0.010 0.000 0.856 755 R HN 0.493 nan 8.270 nan 0.000 0.437 756 F N 0.403 120.307 119.950 -0.077 0.000 2.146 756 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 756 F C 1.786 177.552 175.800 -0.058 0.000 1.096 756 F CA 1.256 59.221 58.000 -0.059 0.000 1.275 756 F CB -0.372 38.592 39.000 -0.059 0.000 1.008 756 F HN -0.175 nan 8.300 nan 0.000 0.480 757 V N 0.605 120.383 119.914 -0.227 0.000 2.427 757 V HA -0.285 3.835 4.120 0.000 0.000 0.248 757 V C 2.580 178.504 176.094 -0.283 0.000 1.051 757 V CA 2.358 64.463 62.300 -0.325 0.000 1.048 757 V CB -1.218 30.545 31.823 -0.100 0.000 0.666 757 V HN 0.645 nan 8.190 nan 0.000 0.456 758 T N -2.574 111.869 114.554 -0.186 0.000 2.985 758 T HA -0.094 4.256 4.350 0.000 0.000 0.266 758 T C 1.601 176.212 174.700 -0.149 0.000 1.076 758 T CA 1.224 63.242 62.100 -0.136 0.000 1.135 758 T CB -0.160 68.655 68.868 -0.087 0.000 0.890 758 T HN 0.559 nan 8.240 nan 0.000 0.480 759 E N 1.690 121.782 120.200 -0.179 0.000 2.051 759 E HA -0.058 4.292 4.350 0.000 0.000 0.189 759 E C 2.567 179.036 176.600 -0.217 0.000 0.979 759 E CA 1.365 57.670 56.400 -0.158 0.000 0.803 759 E CB -0.067 29.566 29.700 -0.112 0.000 0.761 759 E HN 0.725 nan 8.360 nan 0.000 0.451 760 S N 0.004 115.462 115.700 -0.402 0.000 2.496 760 S HA -0.021 4.449 4.470 0.000 0.000 0.224 760 S C 0.848 175.273 174.600 -0.291 0.000 0.996 760 S CA 0.018 57.968 58.200 -0.416 0.000 0.927 760 S CB 0.142 62.854 63.200 -0.813 0.000 0.774 760 S HN 0.101 nan 8.310 nan 0.000 0.524 761 R N 0.078 120.418 120.500 -0.268 0.000 3.953 761 R HA -0.128 4.212 4.340 0.000 0.000 0.340 761 R C -0.918 175.290 176.300 -0.153 0.000 1.195 761 R CA 0.892 56.890 56.100 -0.170 0.000 0.929 761 R CB -2.729 27.504 30.300 -0.111 0.000 1.402 761 R HN 0.614 nan 8.270 nan 0.000 0.540 762 R N 0.687 121.056 120.500 -0.220 0.000 2.247 762 R HA 0.514 4.855 4.340 0.000 0.000 0.329 762 R C 0.284 176.543 176.300 -0.068 0.000 1.014 762 R CA 0.282 56.312 56.100 -0.116 0.000 0.907 762 R CB 1.441 31.687 30.300 -0.089 0.000 1.146 762 R HN 0.226 nan 8.270 nan 0.000 0.499 763 A N 2.329 125.130 122.820 -0.033 0.000 3.215 763 A HA 0.245 4.565 4.320 0.000 0.000 0.269 763 A C -0.092 177.502 177.584 0.018 0.000 1.517 763 A CA -0.332 51.700 52.037 -0.009 0.000 1.221 763 A CB -0.110 18.881 19.000 -0.016 0.000 1.160 763 A HN 0.626 nan 8.150 nan 0.000 0.620 764 S N -0.628 115.100 115.700 0.046 0.000 2.569 764 S HA 0.618 5.088 4.470 0.000 0.000 0.280 764 S C 0.659 175.286 174.600 0.045 0.000 1.111 764 S CA -0.663 57.564 58.200 0.045 0.000 0.887 764 S CB 0.941 64.174 63.200 0.055 0.000 1.095 764 S HN 0.218 nan 8.310 nan 0.000 0.476 765 I N 1.504 122.076 120.570 0.004 0.000 2.315 765 I HA -0.133 4.037 4.170 0.000 0.000 0.248 765 I C 2.822 178.934 176.117 -0.008 0.000 1.117 765 I CA 1.411 62.675 61.300 -0.060 0.000 1.404 765 I CB -0.414 37.468 38.000 -0.196 0.000 1.071 765 I HN 0.838 nan 8.210 nan 0.000 0.419 766 S N 0.661 116.390 115.700 0.048 0.000 2.368 766 S HA -0.196 4.274 4.470 0.000 0.000 0.225 766 S C 2.216 176.848 174.600 0.053 0.000 1.030 766 S CA 1.513 59.752 58.200 0.066 0.000 0.999 766 S CB -0.181 63.068 63.200 0.081 0.000 0.844 766 S HN 0.477 nan 8.310 nan 0.000 0.459 767 A N 0.648 123.528 122.820 0.100 0.000 1.902 767 A HA 0.013 4.333 4.320 0.000 0.000 0.217 767 A C 2.333 179.935 177.584 0.030 0.000 1.181 767 A CA 1.723 53.867 52.037 0.179 0.000 0.623 767 A CB -0.962 18.254 19.000 0.360 0.000 0.818 767 A HN 0.453 nan 8.150 nan 0.000 0.443 768 V N -0.067 119.880 119.914 0.055 0.000 2.358 768 V HA -0.303 3.817 4.120 0.000 0.000 0.246 768 V C 2.630 178.627 176.094 -0.162 0.000 1.047 768 V CA 2.186 64.428 62.300 -0.096 0.000 1.035 768 V CB -0.913 30.910 31.823 -0.000 0.000 0.658 768 V HN 0.623 nan 8.190 nan 0.000 0.452 769 Q N -0.377 119.372 119.800 -0.085 0.000 2.124 769 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 769 Q C 2.489 178.433 176.000 -0.093 0.000 0.977 769 Q CA 1.625 57.387 55.803 -0.068 0.000 0.850 769 Q CB -0.184 28.551 28.738 -0.004 0.000 0.901 769 Q HN 0.584 nan 8.270 nan 0.000 0.429 770 R N 0.236 120.674 120.500 -0.104 0.000 2.115 770 R HA -0.113 4.227 4.340 0.000 0.000 0.226 770 R C 2.176 178.358 176.300 -0.197 0.000 1.100 770 R CA 1.157 57.191 56.100 -0.110 0.000 0.980 770 R CB -0.042 30.220 30.300 -0.064 0.000 0.875 770 R HN -0.037 nan 8.270 nan 0.000 0.445 771 K N 0.681 120.850 120.400 -0.385 0.000 2.001 771 K HA -0.048 4.272 4.320 0.000 0.000 0.208 771 K C 1.557 177.971 176.600 -0.311 0.000 1.048 771 K CA 1.297 57.273 56.287 -0.518 0.000 0.932 771 K CB -0.031 31.733 32.500 -1.226 0.000 0.715 771 K HN 0.012 nan 8.250 nan 0.000 0.437 772 L N 0.777 121.843 121.223 -0.261 0.000 2.509 772 L HA 0.121 4.461 4.340 0.000 0.000 0.222 772 L C -0.130 176.680 176.870 -0.100 0.000 1.123 772 L CA 0.743 55.488 54.840 -0.157 0.000 0.856 772 L CB -0.597 41.387 42.059 -0.126 0.000 0.985 772 L HN 0.310 nan 8.230 nan 0.000 0.456 773 K N 0.826 121.170 120.400 -0.094 0.000 3.161 773 K HA -0.166 4.154 4.320 0.000 0.000 0.270 773 K C -0.060 176.518 176.600 -0.035 0.000 1.115 773 K CA 0.638 56.892 56.287 -0.054 0.000 0.789 773 K CB -2.547 29.926 32.500 -0.045 0.000 1.256 773 K HN 0.552 nan 8.250 nan 0.000 0.492 774 I N -4.096 116.452 120.570 -0.035 0.000 3.067 774 I HA 0.780 4.950 4.170 0.000 0.000 0.312 774 I C 0.847 176.965 176.117 0.003 0.000 1.073 774 I CA -1.108 60.182 61.300 -0.017 0.000 1.016 774 I CB 1.961 39.947 38.000 -0.023 0.000 1.227 774 I HN -0.004 nan 8.210 nan 0.000 0.456 775 G N 0.248 109.060 108.800 0.020 0.000 2.572 775 G HA2 0.149 4.109 3.960 0.000 0.000 0.261 775 G HA3 0.149 4.109 3.960 0.000 0.000 0.261 775 G C -0.086 174.859 174.900 0.075 0.000 1.197 775 G CA -0.282 44.851 45.100 0.056 0.000 0.870 775 G HN 0.842 nan 8.290 nan 0.000 0.548 776 Y N 0.650 120.949 120.300 -0.000 0.000 2.128 776 Y HA -0.246 4.305 4.550 0.001 0.000 0.284 776 Y C 2.665 178.571 175.900 0.010 0.000 1.154 776 Y CA 2.570 60.673 58.100 0.005 0.000 1.149 776 Y CB -0.153 38.310 38.460 0.004 0.000 0.976 776 Y HN 0.674 nan 8.280 nan 0.000 0.505 777 N N -0.370 118.422 118.700 0.153 0.000 2.084 777 N HA -0.221 4.520 4.740 0.000 0.000 0.190 777 N C 2.048 177.538 175.510 -0.033 0.000 1.030 777 N CA 0.982 54.072 53.050 0.065 0.000 0.849 777 N CB -0.279 38.269 38.487 0.102 0.000 1.012 777 N HN 0.302 nan 8.380 nan 0.000 0.423 778 R N 1.088 121.580 120.500 -0.012 0.000 2.091 778 R HA -0.103 4.237 4.340 0.000 0.000 0.238 778 R C 2.153 178.426 176.300 -0.045 0.000 1.136 778 R CA 1.486 57.577 56.100 -0.016 0.000 0.959 778 R CB -0.161 30.140 30.300 0.001 0.000 0.856 778 R HN 0.172 nan 8.270 nan 0.000 0.437 779 A N 0.414 123.179 122.820 -0.093 0.000 1.930 779 A HA -0.030 4.290 4.320 0.000 0.000 0.217 779 A C 2.300 179.791 177.584 -0.154 0.000 1.175 779 A CA 1.432 53.402 52.037 -0.112 0.000 0.627 779 A CB -0.610 18.306 19.000 -0.141 0.000 0.815 779 A HN 0.528 nan 8.150 nan 0.000 0.443 780 A N -0.302 122.354 122.820 -0.274 0.000 1.902 780 A HA -0.145 4.175 4.320 0.000 0.000 0.217 780 A C 2.189 179.717 177.584 -0.094 0.000 1.181 780 A CA 1.387 53.275 52.037 -0.247 0.000 0.623 780 A CB -0.411 18.384 19.000 -0.341 0.000 0.818 780 A HN 0.375 nan 8.150 nan 0.000 0.443 781 R N -0.790 119.675 120.500 -0.058 0.000 2.115 781 R HA 0.014 4.354 4.340 0.000 0.000 0.230 781 R C 2.076 178.392 176.300 0.027 0.000 1.111 781 R CA 1.336 57.429 56.100 -0.011 0.000 0.976 781 R CB -0.688 29.609 30.300 -0.005 0.000 0.870 781 R HN 0.641 nan 8.270 nan 0.000 0.445 782 M N -0.087 119.545 119.600 0.052 0.000 2.132 782 M HA -0.113 4.367 4.480 0.000 0.000 0.263 782 M C 2.081 178.471 176.300 0.149 0.000 1.065 782 M CA 1.306 56.706 55.300 0.167 0.000 1.122 782 M CB -0.195 32.491 32.600 0.144 0.000 1.365 782 M HN -0.022 nan 8.290 nan 0.000 0.411 783 I N 0.421 121.022 120.570 0.053 0.000 2.286 783 I HA -0.234 3.936 4.170 0.000 0.000 0.248 783 I C 2.024 178.171 176.117 0.051 0.000 1.115 783 I CA 1.696 63.020 61.300 0.041 0.000 1.392 783 I CB -1.049 36.948 38.000 -0.005 0.000 1.065 783 I HN 0.381 nan 8.210 nan 0.000 0.418 784 E N 0.856 121.076 120.200 0.033 0.000 2.110 784 E HA -0.177 4.173 4.350 0.000 0.000 0.193 784 E C 2.332 178.958 176.600 0.043 0.000 0.988 784 E CA 1.376 57.793 56.400 0.028 0.000 0.804 784 E CB -0.114 29.593 29.700 0.011 0.000 0.745 784 E HN 0.482 nan 8.360 nan 0.000 0.458 785 A N 0.822 123.681 122.820 0.065 0.000 1.933 785 A HA -0.186 4.134 4.320 0.000 0.000 0.218 785 A C 2.127 179.795 177.584 0.140 0.000 1.175 785 A CA 1.295 53.363 52.037 0.052 0.000 0.628 785 A CB -0.406 18.575 19.000 -0.033 0.000 0.814 785 A HN 0.152 nan 8.150 nan 0.000 0.444 786 M N -1.113 118.622 119.600 0.225 0.000 2.159 786 M HA -0.151 4.329 4.480 0.000 0.000 0.263 786 M C 2.198 178.552 176.300 0.090 0.000 1.063 786 M CA 1.836 57.244 55.300 0.181 0.000 1.110 786 M CB -0.369 32.294 32.600 0.104 0.000 1.374 786 M HN 0.634 nan 8.290 nan 0.000 0.411 787 E N 0.882 121.119 120.200 0.062 0.000 2.072 787 E HA -0.187 4.163 4.350 0.000 0.000 0.191 787 E C 1.956 178.575 176.600 0.032 0.000 0.985 787 E CA 1.192 57.614 56.400 0.036 0.000 0.801 787 E CB 0.010 29.726 29.700 0.026 0.000 0.750 787 E HN 0.492 nan 8.360 nan 0.000 0.452 788 M N 0.111 119.729 119.600 0.031 0.000 2.213 788 M HA -0.105 4.375 4.480 0.000 0.000 0.263 788 M C 2.192 178.505 176.300 0.021 0.000 1.062 788 M CA 1.432 56.742 55.300 0.017 0.000 1.105 788 M CB 0.041 32.642 32.600 0.003 0.000 1.385 788 M HN 0.147 nan 8.290 nan 0.000 0.417 789 A N -0.311 122.534 122.820 0.041 0.000 2.208 789 A HA 0.357 4.677 4.320 0.000 0.000 0.209 789 A C 1.658 179.266 177.584 0.040 0.000 1.161 789 A CA 0.775 52.839 52.037 0.046 0.000 0.782 789 A CB -0.754 18.297 19.000 0.086 0.000 0.816 789 A HN 0.644 nan 8.150 nan 0.000 0.477 790 G N -1.733 107.087 108.800 0.034 0.000 2.147 790 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 790 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 790 G C 0.776 175.690 174.900 0.023 0.000 1.005 790 G CA 0.475 45.589 45.100 0.024 0.000 0.713 790 G HN 0.619 nan 8.290 nan 0.000 0.515 791 V N -0.548 119.385 119.914 0.033 0.000 2.599 791 V HA 0.229 4.349 4.120 0.000 0.000 0.245 791 V C 1.656 177.752 176.094 0.004 0.000 1.046 791 V CA 1.761 64.073 62.300 0.019 0.000 1.065 791 V CB 0.454 32.295 31.823 0.029 0.000 0.703 791 V HN 1.135 nan 8.190 nan 0.000 0.464 792 V N -2.376 117.544 119.914 0.011 0.000 2.960 792 V HA 0.744 4.864 4.120 0.000 0.000 0.315 792 V C 0.025 176.124 176.094 0.007 0.000 1.087 792 V CA -0.334 61.968 62.300 0.002 0.000 0.982 792 V CB 1.388 33.213 31.823 0.003 0.000 1.039 792 V HN 0.323 nan 8.190 nan 0.000 0.437 793 T N 0.602 115.157 114.554 0.002 0.000 2.813 793 T HA 0.534 4.884 4.350 0.000 0.000 0.297 793 T C -2.329 172.376 174.700 0.008 0.000 1.036 793 T CA -1.103 61.000 62.100 0.005 0.000 1.044 793 T CB 0.628 69.497 68.868 0.002 0.000 0.993 793 T HN 0.752 nan 8.240 nan 0.000 0.535 794 P HA 0.135 nan 4.420 nan 0.000 0.271 794 P C 0.076 177.382 177.300 0.010 0.000 1.233 794 P CA -0.400 62.706 63.100 0.010 0.000 0.789 794 P CB 0.261 31.966 31.700 0.009 0.000 0.951 795 M N 1.513 121.120 119.600 0.012 0.000 2.245 795 M HA 0.057 4.537 4.480 0.000 0.000 0.344 795 M C 1.239 177.545 176.300 0.011 0.000 1.170 795 M CA 0.564 55.871 55.300 0.013 0.000 1.135 795 M CB -0.200 32.410 32.600 0.017 0.000 1.574 795 M HN 0.435 nan 8.290 nan 0.000 0.452 796 N N 0.560 119.267 118.700 0.010 0.000 2.418 796 N HA 0.251 4.991 4.740 0.000 0.000 0.283 796 N C 0.702 176.217 175.510 0.010 0.000 1.267 796 N CA -0.329 52.727 53.050 0.009 0.000 0.975 796 N CB 0.472 38.963 38.487 0.006 0.000 1.167 796 N HN 0.663 nan 8.380 nan 0.000 0.581 797 T N -2.730 111.829 114.554 0.008 0.000 2.962 797 T HA -0.185 4.166 4.350 0.000 0.000 0.270 797 T C 1.117 175.823 174.700 0.010 0.000 1.088 797 T CA 1.460 63.565 62.100 0.009 0.000 1.127 797 T CB -0.899 67.973 68.868 0.007 0.000 0.883 797 T HN 0.792 nan 8.240 nan 0.000 0.493 798 N N 0.680 119.386 118.700 0.010 0.000 2.270 798 N HA 0.368 5.108 4.740 0.000 0.000 0.198 798 N C 1.260 176.779 175.510 0.015 0.000 1.117 798 N CA 0.255 53.312 53.050 0.011 0.000 0.845 798 N CB 0.050 38.543 38.487 0.010 0.000 0.980 798 N HN 0.485 nan 8.380 nan 0.000 0.486 799 G N -1.252 107.558 108.800 0.016 0.000 2.131 799 G HA2 -0.253 3.707 3.960 0.000 0.000 0.223 799 G HA3 -0.253 3.707 3.960 0.000 0.000 0.223 799 G C -0.188 174.725 174.900 0.021 0.000 0.990 799 G CA 0.156 45.269 45.100 0.021 0.000 0.671 799 G HN 0.586 nan 8.290 nan 0.000 0.521 800 S N -0.597 115.113 115.700 0.016 0.000 2.549 800 S HA 0.873 5.343 4.470 0.000 0.000 0.297 800 S C 0.468 175.074 174.600 0.010 0.000 1.115 800 S CA -0.492 57.716 58.200 0.014 0.000 1.059 800 S CB 1.061 64.266 63.200 0.010 0.000 1.046 800 S HN 0.523 nan 8.310 nan 0.000 0.506 801 R N 1.436 121.942 120.500 0.008 0.000 2.892 801 R HA 0.659 4.999 4.340 0.000 0.000 0.265 801 R C -1.043 175.256 176.300 -0.003 0.000 1.025 801 R CA -0.996 55.106 56.100 0.004 0.000 0.982 801 R CB 1.231 31.535 30.300 0.005 0.000 1.185 801 R HN 0.537 nan 8.270 nan 0.000 0.484 802 E N 0.546 120.742 120.200 -0.007 0.000 2.392 802 E HA 0.327 4.677 4.350 0.000 0.000 0.269 802 E C -0.997 175.590 176.600 -0.021 0.000 0.924 802 E CA -0.938 55.453 56.400 -0.016 0.000 0.784 802 E CB 2.311 32.002 29.700 -0.015 0.000 1.292 802 E HN 0.174 nan 8.360 nan 0.000 0.447 803 V N 2.822 122.716 119.914 -0.033 0.000 2.498 803 V HA 0.195 4.315 4.120 0.000 0.000 0.279 803 V C 1.432 177.508 176.094 -0.030 0.000 1.048 803 V CA 0.079 62.356 62.300 -0.038 0.000 0.967 803 V CB 0.655 32.440 31.823 -0.064 0.000 0.988 803 V HN 0.610 nan 8.190 nan 0.000 0.473 804 I N 2.997 123.554 120.570 -0.022 0.000 2.556 804 I HA 0.158 4.328 4.170 0.000 0.000 0.251 804 I C 1.601 177.707 176.117 -0.018 0.000 1.105 804 I CA 0.641 61.932 61.300 -0.016 0.000 1.436 804 I CB -0.050 37.947 38.000 -0.006 0.000 1.139 804 I HN 0.684 nan 8.210 nan 0.000 0.438 805 A N 2.790 125.598 122.820 -0.019 0.000 2.425 805 A HA 0.301 4.621 4.320 0.000 0.000 0.242 805 A C -2.166 175.401 177.584 -0.028 0.000 1.077 805 A CA -0.834 51.192 52.037 -0.019 0.000 0.781 805 A CB -0.709 18.281 19.000 -0.017 0.000 1.020 805 A HN 0.052 nan 8.150 nan 0.000 0.494 806 P HA 0.372 nan 4.420 nan 0.000 0.276 806 P C -0.308 176.971 177.300 -0.035 0.000 1.244 806 P CA -0.127 62.956 63.100 -0.027 0.000 0.801 806 P CB 0.823 32.511 31.700 -0.019 0.000 1.006 807 A N 3.409 126.205 122.820 -0.039 0.000 2.462 807 A HA 0.396 4.716 4.320 0.000 0.000 0.243 807 A C -1.743 175.822 177.584 -0.032 0.000 1.076 807 A CA -0.875 51.134 52.037 -0.045 0.000 0.773 807 A CB -1.320 17.651 19.000 -0.048 0.000 1.010 807 A HN 0.456 nan 8.150 nan 0.000 0.493 808 P HA 0.265 nan 4.420 nan 0.000 0.274 808 P C 0.732 178.022 177.300 -0.017 0.000 1.231 808 P CA -0.082 63.006 63.100 -0.020 0.000 0.790 808 P CB 1.070 32.760 31.700 -0.018 0.000 0.951 809 V N -1.473 118.434 119.914 -0.012 0.000 2.721 809 V HA 0.593 4.713 4.120 0.000 0.000 0.236 809 V C 0.987 177.077 176.094 -0.006 0.000 1.116 809 V CA 1.168 63.462 62.300 -0.009 0.000 1.148 809 V CB -1.292 30.526 31.823 -0.008 0.000 0.886 809 V HN 0.865 nan 8.190 nan 0.000 0.490 810 R N 0.000 120.497 120.500 -0.004 0.000 2.786 810 R HA 0.000 4.340 4.340 0.000 0.000 0.208 810 R CA 0.000 nan 56.100 nan 0.000 0.921 810 R CB 0.000 nan 30.300 nan 0.000 0.687 810 R HN 0.000 nan 8.270 nan 0.000 0.535