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_D DATA FIRST_RESID 744 DATA SEQUENCE SEDDPLYDEA VRFVTESRRA SISAVQRKLK IGYNRAARMI EAMEMAGVVT DATA SEQUENCE PMNTNGSREV IAPAPVRD 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 0.000 174.605 174.600 0.008 0.000 1.055 744 S CA 0.000 58.206 58.200 0.010 0.000 1.107 744 S CB 0.000 63.210 63.200 0.016 0.000 0.593 745 E N 1.741 121.940 120.200 -0.001 0.000 2.077 745 E HA -0.112 4.239 4.350 0.003 0.000 0.193 745 E C -0.267 176.319 176.600 -0.024 0.000 0.989 745 E CA 1.036 57.430 56.400 -0.010 0.000 0.800 745 E CB 0.238 29.927 29.700 -0.018 0.000 0.746 745 E HN 0.615 nan 8.360 nan 0.000 0.452 746 D N 0.316 120.699 120.400 -0.028 0.000 2.342 746 D HA 0.213 4.855 4.640 0.003 0.000 0.243 746 D C -1.119 175.178 176.300 -0.004 0.000 1.019 746 D CA -0.387 53.586 54.000 -0.044 0.000 0.864 746 D CB 1.705 42.464 40.800 -0.067 0.000 1.315 746 D HN 0.042 nan 8.370 nan 0.000 0.468 747 D N 0.977 121.392 120.400 0.024 0.000 2.780 747 D HA 0.220 4.862 4.640 0.003 0.000 0.242 747 D C -1.778 174.566 176.300 0.074 0.000 1.135 747 D CA -1.877 52.156 54.000 0.055 0.000 0.859 747 D CB 2.841 43.689 40.800 0.080 0.000 1.530 747 D HN -0.047 nan 8.370 nan 0.000 0.493 748 P HA -0.013 nan 4.420 nan 0.000 0.222 748 P C 1.345 178.689 177.300 0.073 0.000 1.147 748 P CA 0.511 63.645 63.100 0.056 0.000 0.790 748 P CB 0.524 32.244 31.700 0.034 0.000 0.780 749 L N -2.130 119.136 121.223 0.071 0.000 2.627 749 L HA 0.026 4.368 4.340 0.003 0.000 0.233 749 L C 2.366 179.284 176.870 0.079 0.000 1.144 749 L CA -0.009 54.864 54.840 0.055 0.000 0.892 749 L CB -0.824 41.251 42.059 0.026 0.000 1.039 749 L HN -0.096 nan 8.230 nan 0.000 0.442 750 Y N 1.473 121.777 120.300 0.007 0.000 2.097 750 Y HA -0.333 4.219 4.550 0.004 0.000 0.282 750 Y C 2.227 178.138 175.900 0.018 0.000 1.152 750 Y CA 2.009 60.116 58.100 0.011 0.000 1.136 750 Y CB 0.136 38.600 38.460 0.007 0.000 0.975 750 Y HN 0.255 nan 8.280 nan 0.000 0.498 751 D N 0.030 120.452 120.400 0.037 0.000 2.144 751 D HA -0.165 4.477 4.640 0.003 0.000 0.199 751 D C 2.026 178.272 176.300 -0.090 0.000 0.984 751 D CA 1.436 55.400 54.000 -0.060 0.000 0.834 751 D CB -0.236 40.597 40.800 0.054 0.000 0.955 751 D HN 0.560 nan 8.370 nan 0.000 0.465 752 E N 0.760 120.937 120.200 -0.038 0.000 2.085 752 E HA -0.156 4.195 4.350 0.003 0.000 0.194 752 E C 2.109 178.697 176.600 -0.020 0.000 0.994 752 E CA 0.985 57.373 56.400 -0.020 0.000 0.801 752 E CB -0.087 29.609 29.700 -0.007 0.000 0.743 752 E HN 0.195 nan 8.360 nan 0.000 0.453 753 A N 1.140 123.923 122.820 -0.062 0.000 1.933 753 A HA -0.131 4.191 4.320 0.003 0.000 0.218 753 A C 2.572 180.116 177.584 -0.066 0.000 1.175 753 A CA 1.238 53.256 52.037 -0.031 0.000 0.628 753 A CB -0.615 18.345 19.000 -0.067 0.000 0.814 753 A HN 0.112 nan 8.150 nan 0.000 0.444 754 V N 0.041 119.802 119.914 -0.255 0.000 2.358 754 V HA -0.266 3.855 4.120 0.003 0.000 0.246 754 V C 2.606 178.630 176.094 -0.116 0.000 1.047 754 V CA 2.167 64.320 62.300 -0.245 0.000 1.035 754 V CB -0.837 30.762 31.823 -0.373 0.000 0.658 754 V HN 0.529 nan 8.190 nan 0.000 0.452 755 R N -0.771 119.687 120.500 -0.069 0.000 2.091 755 R HA -0.209 4.133 4.340 0.003 0.000 0.238 755 R C 2.255 178.557 176.300 0.002 0.000 1.136 755 R CA 2.131 58.216 56.100 -0.025 0.000 0.959 755 R CB -0.575 29.727 30.300 0.002 0.000 0.856 755 R HN 0.558 nan 8.270 nan 0.000 0.437 756 F N 1.132 121.037 119.950 -0.076 0.000 2.113 756 F HA -0.145 4.383 4.527 0.002 0.000 0.297 756 F C 1.995 177.760 175.800 -0.059 0.000 1.103 756 F CA 1.142 59.107 58.000 -0.059 0.000 1.248 756 F CB -0.410 38.555 39.000 -0.059 0.000 0.999 756 F HN -0.292 nan 8.300 nan 0.000 0.475 757 V N 0.592 120.329 119.914 -0.295 0.000 2.407 757 V HA -0.289 3.833 4.120 0.003 0.000 0.248 757 V C 2.570 178.474 176.094 -0.318 0.000 1.055 757 V CA 2.362 64.423 62.300 -0.398 0.000 1.049 757 V CB -1.371 30.365 31.823 -0.145 0.000 0.662 757 V HN 0.648 nan 8.190 nan 0.000 0.455 758 T N -3.049 111.381 114.554 -0.207 0.000 3.023 758 T HA -0.047 4.305 4.350 0.003 0.000 0.266 758 T C 1.610 176.219 174.700 -0.151 0.000 1.093 758 T CA 0.862 62.872 62.100 -0.149 0.000 1.129 758 T CB -0.050 68.759 68.868 -0.097 0.000 0.899 758 T HN 0.481 nan 8.240 nan 0.000 0.491 759 E N 1.828 121.920 120.200 -0.180 0.000 2.060 759 E HA -0.039 4.312 4.350 0.003 0.000 0.189 759 E C 2.684 179.165 176.600 -0.197 0.000 0.974 759 E CA 1.403 57.717 56.400 -0.143 0.000 0.808 759 E CB -0.162 29.484 29.700 -0.091 0.000 0.768 759 E HN 0.730 nan 8.360 nan 0.000 0.453 760 S N 0.274 115.754 115.700 -0.366 0.000 2.461 760 S HA -0.058 4.413 4.470 0.003 0.000 0.228 760 S C 0.881 175.321 174.600 -0.267 0.000 1.005 760 S CA 0.162 58.144 58.200 -0.365 0.000 0.942 760 S CB 0.080 62.871 63.200 -0.682 0.000 0.776 760 S HN 0.080 nan 8.310 nan 0.000 0.514 761 R N 0.344 120.684 120.500 -0.267 0.000 3.875 761 R HA -0.103 4.239 4.340 0.003 0.000 0.321 761 R C -0.769 175.433 176.300 -0.164 0.000 1.196 761 R CA 0.796 56.789 56.100 -0.179 0.000 0.868 761 R CB -2.708 27.525 30.300 -0.111 0.000 1.333 761 R HN 0.615 nan 8.270 nan 0.000 0.522 762 R N -0.196 120.160 120.500 -0.241 0.000 2.494 762 R HA 0.619 4.960 4.340 0.003 0.000 0.305 762 R C 0.382 176.617 176.300 -0.108 0.000 0.959 762 R CA 0.259 56.276 56.100 -0.139 0.000 0.864 762 R CB 1.863 32.107 30.300 -0.093 0.000 1.159 762 R HN 0.174 nan 8.270 nan 0.000 0.446 763 A N 1.510 124.311 122.820 -0.033 0.000 2.606 763 A HA 0.133 4.454 4.320 0.003 0.000 0.290 763 A C 0.298 177.898 177.584 0.026 0.000 1.174 763 A CA -0.377 51.658 52.037 -0.002 0.000 0.958 763 A CB 0.325 19.312 19.000 -0.022 0.000 1.194 763 A HN 0.664 nan 8.150 nan 0.000 0.526 764 S N -0.660 115.066 115.700 0.044 0.000 2.603 764 S HA 0.473 4.945 4.470 0.003 0.000 0.268 764 S C 1.165 175.772 174.600 0.012 0.000 1.317 764 S CA -0.436 57.781 58.200 0.027 0.000 1.012 764 S CB 0.511 63.732 63.200 0.036 0.000 0.926 764 S HN 0.264 nan 8.310 nan 0.000 0.539 765 I N 1.720 122.259 120.570 -0.051 0.000 2.163 765 I HA -0.226 3.945 4.170 0.003 0.000 0.243 765 I C 2.915 178.981 176.117 -0.086 0.000 1.085 765 I CA 1.705 62.918 61.300 -0.145 0.000 1.347 765 I CB -0.674 37.103 38.000 -0.371 0.000 1.044 765 I HN 0.929 nan 8.210 nan 0.000 0.408 766 S N 1.291 116.979 115.700 -0.020 0.000 2.382 766 S HA -0.159 4.312 4.470 0.003 0.000 0.228 766 S C 2.234 176.839 174.600 0.008 0.000 1.027 766 S CA 0.912 59.120 58.200 0.014 0.000 0.991 766 S CB -0.595 62.635 63.200 0.050 0.000 0.823 766 S HN 0.406 nan 8.310 nan 0.000 0.469 767 A N 1.512 124.364 122.820 0.053 0.000 1.902 767 A HA 0.074 4.395 4.320 0.003 0.000 0.217 767 A C 2.437 179.996 177.584 -0.042 0.000 1.181 767 A CA 1.673 53.775 52.037 0.108 0.000 0.623 767 A CB -1.130 18.047 19.000 0.294 0.000 0.818 767 A HN 0.478 nan 8.150 nan 0.000 0.443 768 V N -0.029 119.889 119.914 0.006 0.000 2.358 768 V HA -0.309 3.813 4.120 0.003 0.000 0.246 768 V C 2.610 178.589 176.094 -0.192 0.000 1.047 768 V CA 2.152 64.370 62.300 -0.137 0.000 1.035 768 V CB -0.968 30.852 31.823 -0.005 0.000 0.658 768 V HN 0.621 nan 8.190 nan 0.000 0.452 769 Q N -0.238 119.491 119.800 -0.117 0.000 2.096 769 Q HA -0.230 4.112 4.340 0.003 0.000 0.204 769 Q C 2.492 178.424 176.000 -0.113 0.000 0.982 769 Q CA 1.747 57.494 55.803 -0.093 0.000 0.850 769 Q CB -0.204 28.509 28.738 -0.040 0.000 0.901 769 Q HN 0.589 nan 8.270 nan 0.000 0.422 770 R N 0.152 120.576 120.500 -0.126 0.000 2.115 770 R HA -0.089 4.252 4.340 0.003 0.000 0.226 770 R C 2.156 178.338 176.300 -0.197 0.000 1.100 770 R CA 1.056 57.084 56.100 -0.120 0.000 0.980 770 R CB -0.013 30.241 30.300 -0.077 0.000 0.875 770 R HN -0.038 nan 8.270 nan 0.000 0.445 771 K N 1.127 121.305 120.400 -0.370 0.000 2.031 771 K HA -0.019 4.303 4.320 0.003 0.000 0.205 771 K C 1.472 177.891 176.600 -0.301 0.000 1.049 771 K CA 1.378 57.371 56.287 -0.490 0.000 0.939 771 K CB 0.036 31.820 32.500 -1.193 0.000 0.717 771 K HN 0.098 nan 8.250 nan 0.000 0.438 772 L N 0.477 121.545 121.223 -0.258 0.000 2.607 772 L HA 0.216 4.558 4.340 0.003 0.000 0.228 772 L C -0.234 176.577 176.870 -0.099 0.000 1.123 772 L CA -0.075 54.673 54.840 -0.154 0.000 0.890 772 L CB -0.096 41.886 42.059 -0.129 0.000 1.103 772 L HN 0.159 nan 8.230 nan 0.000 0.468 773 K N 1.658 122.000 120.400 -0.097 0.000 3.244 773 K HA -0.182 4.139 4.320 0.003 0.000 0.270 773 K C -0.369 176.207 176.600 -0.041 0.000 1.016 773 K CA 0.566 56.817 56.287 -0.060 0.000 0.754 773 K CB -1.802 30.669 32.500 -0.048 0.000 1.326 773 K HN 0.510 nan 8.250 nan 0.000 0.465 774 I N -4.020 116.525 120.570 -0.041 0.000 3.206 774 I HA 0.731 4.902 4.170 0.003 0.000 0.313 774 I C 0.719 176.835 176.117 -0.002 0.000 1.103 774 I CA -1.268 60.019 61.300 -0.021 0.000 0.985 774 I CB 1.747 39.732 38.000 -0.026 0.000 1.240 774 I HN 0.005 nan 8.210 nan 0.000 0.464 775 G N -0.065 108.746 108.800 0.018 0.000 2.562 775 G HA2 0.196 4.158 3.960 0.003 0.000 0.275 775 G HA3 0.196 4.158 3.960 0.003 0.000 0.275 775 G C -0.127 174.820 174.900 0.079 0.000 1.196 775 G CA -0.317 44.818 45.100 0.058 0.000 0.908 775 G HN 0.834 nan 8.290 nan 0.000 0.524 776 Y N 0.456 120.755 120.300 -0.002 0.000 2.097 776 Y HA -0.242 4.308 4.550 -0.001 0.000 0.282 776 Y C 2.678 178.582 175.900 0.008 0.000 1.152 776 Y CA 2.601 60.703 58.100 0.003 0.000 1.136 776 Y CB -0.133 38.329 38.460 0.003 0.000 0.975 776 Y HN 0.654 nan 8.280 nan 0.000 0.498 777 N N -0.465 118.385 118.700 0.250 0.000 2.188 777 N HA -0.168 4.574 4.740 0.003 0.000 0.184 777 N C 1.984 177.515 175.510 0.035 0.000 1.018 777 N CA 0.773 53.915 53.050 0.154 0.000 0.858 777 N CB -0.245 38.336 38.487 0.156 0.000 0.989 777 N HN 0.285 nan 8.380 nan 0.000 0.426 778 R N 1.185 121.702 120.500 0.030 0.000 2.091 778 R HA -0.091 4.250 4.340 0.003 0.000 0.238 778 R C 2.107 178.396 176.300 -0.019 0.000 1.136 778 R CA 1.444 57.550 56.100 0.010 0.000 0.959 778 R CB -0.160 30.148 30.300 0.013 0.000 0.856 778 R HN 0.177 nan 8.270 nan 0.000 0.437 779 A N 0.513 123.297 122.820 -0.061 0.000 1.930 779 A HA -0.040 4.281 4.320 0.003 0.000 0.217 779 A C 2.316 179.833 177.584 -0.111 0.000 1.175 779 A CA 1.481 53.465 52.037 -0.089 0.000 0.627 779 A CB -0.636 18.281 19.000 -0.139 0.000 0.815 779 A HN 0.532 nan 8.150 nan 0.000 0.443 780 A N -0.379 122.330 122.820 -0.184 0.000 1.898 780 A HA -0.130 4.192 4.320 0.003 0.000 0.216 780 A C 2.220 179.775 177.584 -0.050 0.000 1.181 780 A CA 1.304 53.244 52.037 -0.163 0.000 0.620 780 A CB -0.422 18.454 19.000 -0.206 0.000 0.819 780 A HN 0.401 nan 8.150 nan 0.000 0.442 781 R N -0.858 119.632 120.500 -0.016 0.000 2.092 781 R HA -0.021 4.320 4.340 0.003 0.000 0.231 781 R C 2.123 178.449 176.300 0.042 0.000 1.119 781 R CA 1.401 57.510 56.100 0.016 0.000 0.970 781 R CB -0.599 29.713 30.300 0.021 0.000 0.864 781 R HN 0.608 nan 8.270 nan 0.000 0.440 782 M N 0.042 119.675 119.600 0.055 0.000 2.159 782 M HA -0.134 4.347 4.480 0.003 0.000 0.263 782 M C 2.253 178.628 176.300 0.124 0.000 1.063 782 M CA 1.554 56.932 55.300 0.129 0.000 1.110 782 M CB -0.289 32.376 32.600 0.109 0.000 1.374 782 M HN 0.044 nan 8.290 nan 0.000 0.411 783 I N -0.000 120.599 120.570 0.050 0.000 2.286 783 I HA -0.269 3.903 4.170 0.003 0.000 0.248 783 I C 2.077 178.226 176.117 0.055 0.000 1.115 783 I CA 1.325 62.649 61.300 0.041 0.000 1.392 783 I CB -0.418 37.581 38.000 -0.002 0.000 1.065 783 I HN 0.325 nan 8.210 nan 0.000 0.418 784 E N 1.038 121.263 120.200 0.041 0.000 2.085 784 E HA -0.240 4.111 4.350 0.003 0.000 0.194 784 E C 2.362 178.994 176.600 0.054 0.000 0.994 784 E CA 1.375 57.798 56.400 0.038 0.000 0.801 784 E CB -0.234 29.481 29.700 0.024 0.000 0.743 784 E HN 0.545 nan 8.360 nan 0.000 0.453 785 A N 1.007 123.875 122.820 0.080 0.000 1.902 785 A HA -0.175 4.147 4.320 0.003 0.000 0.217 785 A C 2.153 179.839 177.584 0.170 0.000 1.181 785 A CA 1.319 53.397 52.037 0.069 0.000 0.623 785 A CB -0.412 18.601 19.000 0.021 0.000 0.818 785 A HN 0.140 nan 8.150 nan 0.000 0.443 786 M N -1.146 118.616 119.600 0.269 0.000 2.175 786 M HA -0.146 4.336 4.480 0.003 0.000 0.264 786 M C 2.172 178.540 176.300 0.113 0.000 1.063 786 M CA 1.755 57.194 55.300 0.233 0.000 1.119 786 M CB -0.334 32.336 32.600 0.117 0.000 1.377 786 M HN 0.630 nan 8.290 nan 0.000 0.415 787 E N 0.606 120.851 120.200 0.074 0.000 2.051 787 E HA -0.261 4.091 4.350 0.003 0.000 0.192 787 E C 1.962 178.584 176.600 0.037 0.000 0.991 787 E CA 1.419 57.844 56.400 0.043 0.000 0.799 787 E CB -0.021 29.698 29.700 0.031 0.000 0.748 787 E HN 0.286 nan 8.360 nan 0.000 0.449 788 M N 0.550 120.171 119.600 0.034 0.000 2.213 788 M HA -0.063 4.419 4.480 0.003 0.000 0.263 788 M C 1.763 178.076 176.300 0.021 0.000 1.062 788 M CA 1.785 57.096 55.300 0.018 0.000 1.105 788 M CB -0.100 32.500 32.600 -0.000 0.000 1.385 788 M HN 0.133 nan 8.290 nan 0.000 0.417 789 A N -1.052 121.795 122.820 0.045 0.000 2.238 789 A HA 0.466 4.788 4.320 0.003 0.000 0.208 789 A C 1.624 179.240 177.584 0.054 0.000 1.177 789 A CA 0.560 52.630 52.037 0.055 0.000 0.804 789 A CB -1.286 17.781 19.000 0.112 0.000 0.823 789 A HN 0.975 nan 8.150 nan 0.000 0.482 790 G N -1.651 107.175 108.800 0.044 0.000 2.160 790 G HA2 -0.251 3.710 3.960 0.003 0.000 0.251 790 G HA3 -0.251 3.710 3.960 0.003 0.000 0.251 790 G C 0.769 175.687 174.900 0.030 0.000 1.008 790 G CA 0.476 45.594 45.100 0.030 0.000 0.724 790 G HN 0.636 nan 8.290 nan 0.000 0.514 791 V N -0.630 119.310 119.914 0.043 0.000 2.725 791 V HA 0.221 4.342 4.120 0.003 0.000 0.247 791 V C 1.633 177.729 176.094 0.003 0.000 1.058 791 V CA 1.724 64.037 62.300 0.023 0.000 1.080 791 V CB 0.408 32.250 31.823 0.032 0.000 0.713 791 V HN 1.122 nan 8.190 nan 0.000 0.465 792 V N -2.699 117.222 119.914 0.011 0.000 3.074 792 V HA 0.765 4.887 4.120 0.003 0.000 0.314 792 V C -0.004 176.093 176.094 0.006 0.000 1.117 792 V CA -0.291 62.009 62.300 0.001 0.000 1.014 792 V CB 1.441 33.264 31.823 -0.001 0.000 1.057 792 V HN 0.281 nan 8.190 nan 0.000 0.438 793 T N -0.029 114.526 114.554 0.001 0.000 2.788 793 T HA 0.593 4.945 4.350 0.003 0.000 0.280 793 T C -2.472 172.232 174.700 0.007 0.000 0.984 793 T CA -1.431 60.672 62.100 0.004 0.000 0.972 793 T CB 0.687 69.556 68.868 0.000 0.000 1.039 793 T HN 0.734 nan 8.240 nan 0.000 0.530 794 P HA 0.122 nan 4.420 nan 0.000 0.269 794 P C -0.132 177.173 177.300 0.009 0.000 1.217 794 P CA -0.458 62.648 63.100 0.010 0.000 0.783 794 P CB 0.279 31.985 31.700 0.009 0.000 0.898 795 M N 2.563 122.170 119.600 0.011 0.000 2.238 795 M HA 0.080 4.562 4.480 0.003 0.000 0.347 795 M C 0.760 177.067 176.300 0.011 0.000 1.173 795 M CA 0.274 55.582 55.300 0.012 0.000 1.147 795 M CB 0.011 32.621 32.600 0.017 0.000 1.547 795 M HN 0.395 nan 8.290 nan 0.000 0.455 796 N N 1.622 120.328 118.700 0.010 0.000 2.495 796 N HA 0.284 5.026 4.740 0.003 0.000 0.294 796 N C 0.114 175.631 175.510 0.011 0.000 1.276 796 N CA -0.821 52.235 53.050 0.009 0.000 0.973 796 N CB 0.525 39.016 38.487 0.007 0.000 1.143 796 N HN 0.554 nan 8.380 nan 0.000 0.589 797 T N -0.199 114.361 114.554 0.010 0.000 2.759 797 T HA -0.104 4.247 4.350 0.003 0.000 0.269 797 T C 1.180 175.888 174.700 0.013 0.000 1.042 797 T CA 1.083 63.189 62.100 0.011 0.000 1.140 797 T CB -0.477 68.396 68.868 0.009 0.000 0.864 797 T HN 0.476 nan 8.240 nan 0.000 0.455 798 N N 0.148 118.855 118.700 0.012 0.000 2.383 798 N HA 0.105 4.847 4.740 0.003 0.000 0.192 798 N C 1.443 176.963 175.510 0.017 0.000 1.141 798 N CA 0.721 53.779 53.050 0.013 0.000 0.851 798 N CB 0.443 38.937 38.487 0.011 0.000 0.976 798 N HN 0.589 nan 8.380 nan 0.000 0.465 799 G N 0.331 109.141 108.800 0.018 0.000 2.176 799 G HA2 -0.285 3.677 3.960 0.003 0.000 0.253 799 G HA3 -0.285 3.677 3.960 0.003 0.000 0.253 799 G C 0.179 175.091 174.900 0.019 0.000 0.979 799 G CA 0.512 45.625 45.100 0.023 0.000 0.641 799 G HN 0.487 nan 8.290 nan 0.000 0.530 800 S N -0.367 115.341 115.700 0.014 0.000 2.616 800 S HA 0.847 5.319 4.470 0.003 0.000 0.277 800 S C 0.088 174.691 174.600 0.006 0.000 1.234 800 S CA -0.554 57.652 58.200 0.009 0.000 1.028 800 S CB 2.206 65.410 63.200 0.006 0.000 0.988 800 S HN 0.580 nan 8.310 nan 0.000 0.522 801 R N 0.506 121.006 120.500 0.002 0.000 2.807 801 R HA 0.545 4.886 4.340 0.003 0.000 0.276 801 R C -0.799 175.495 176.300 -0.010 0.000 0.979 801 R CA -0.891 55.207 56.100 -0.002 0.000 0.928 801 R CB 1.336 31.635 30.300 -0.002 0.000 1.191 801 R HN 0.634 nan 8.270 nan 0.000 0.471 802 E N 1.101 121.294 120.200 -0.012 0.000 2.212 802 E HA 0.275 4.627 4.350 0.003 0.000 0.270 802 E C -0.667 175.918 176.600 -0.026 0.000 0.956 802 E CA -0.790 55.598 56.400 -0.020 0.000 0.825 802 E CB 2.258 31.948 29.700 -0.016 0.000 1.167 802 E HN 0.166 nan 8.360 nan 0.000 0.400 803 V N 3.701 123.591 119.914 -0.040 0.000 2.406 803 V HA 0.147 4.269 4.120 0.003 0.000 0.272 803 V C 1.401 177.473 176.094 -0.037 0.000 1.043 803 V CA 0.079 62.350 62.300 -0.048 0.000 0.915 803 V CB 0.635 32.412 31.823 -0.077 0.000 0.988 803 V HN 0.623 nan 8.190 nan 0.000 0.466 804 I N 3.322 123.876 120.570 -0.027 0.000 2.556 804 I HA 0.146 4.318 4.170 0.003 0.000 0.251 804 I C 1.665 177.769 176.117 -0.022 0.000 1.105 804 I CA 0.647 61.935 61.300 -0.019 0.000 1.436 804 I CB -0.040 37.954 38.000 -0.009 0.000 1.139 804 I HN 0.681 nan 8.210 nan 0.000 0.438 805 A N 2.660 125.466 122.820 -0.023 0.000 2.466 805 A HA 0.251 4.572 4.320 0.003 0.000 0.238 805 A C -2.113 175.453 177.584 -0.031 0.000 1.074 805 A CA -0.818 51.207 52.037 -0.021 0.000 0.774 805 A CB -0.797 18.191 19.000 -0.019 0.000 1.015 805 A HN 0.074 nan 8.150 nan 0.000 0.498 806 P HA 0.340 nan 4.420 nan 0.000 0.272 806 P C -0.042 177.236 177.300 -0.037 0.000 1.230 806 P CA 0.083 63.166 63.100 -0.029 0.000 0.788 806 P CB 0.646 32.334 31.700 -0.019 0.000 0.949 807 A N 2.925 125.721 122.820 -0.041 0.000 2.366 807 A HA 0.415 4.737 4.320 0.003 0.000 0.250 807 A C -1.938 175.628 177.584 -0.031 0.000 1.099 807 A CA -0.959 51.051 52.037 -0.045 0.000 0.794 807 A CB -1.783 17.190 19.000 -0.045 0.000 1.056 807 A HN 0.444 nan 8.150 nan 0.000 0.499 808 P HA 0.266 nan 4.420 nan 0.000 0.269 808 P C -0.073 177.219 177.300 -0.014 0.000 1.209 808 P CA -0.251 62.838 63.100 -0.018 0.000 0.776 808 P CB 0.305 31.996 31.700 -0.016 0.000 0.876 809 V N 1.256 121.165 119.914 -0.009 0.000 2.963 809 V HA 0.177 4.299 4.120 0.003 0.000 0.306 809 V C 1.041 177.131 176.094 -0.006 0.000 1.077 809 V CA -0.006 62.289 62.300 -0.007 0.000 1.124 809 V CB 0.344 32.165 31.823 -0.004 0.000 0.987 809 V HN 0.433 nan 8.190 nan 0.000 0.487 810 R N 1.120 121.617 120.500 -0.005 0.000 2.393 810 R HA 0.208 4.550 4.340 0.003 0.000 0.244 810 R C -0.333 175.965 176.300 -0.003 0.000 0.920 810 R CA 0.151 56.249 56.100 -0.004 0.000 1.076 810 R CB 0.039 30.336 30.300 -0.005 0.000 1.119 810 R HN 1.044 nan 8.270 nan 0.000 0.524 811 D N 0.000 120.399 120.400 -0.002 0.000 0.000 811 D HA 0.000 4.642 4.640 0.003 0.000 0.000 811 D CA 0.000 53.999 54.000 -0.001 0.000 0.000 811 D CB 0.000 40.799 40.800 -0.001 0.000 0.000 811 D HN 0.000 nan 8.370 nan 0.000 0.000