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_B DATA FIRST_RESID 745 DATA SEQUENCE EDDPLYDEAV RFVTESRRAS ISAVQRKLKI GYNRAARMIE AMEMAGVVTP DATA SEQUENCE MNTNGSREVI APAPV 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 745 E HA 0.000 nan 4.350 nan 0.000 0.291 745 E C 0.000 176.590 176.600 -0.016 0.000 1.382 745 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 745 E CB 0.000 29.702 29.700 0.004 0.000 0.812 746 D N 0.834 121.220 120.400 -0.024 0.000 2.272 746 D HA 0.383 5.023 4.640 -0.001 0.000 0.247 746 D C -1.216 175.084 176.300 0.000 0.000 0.990 746 D CA -0.185 53.793 54.000 -0.037 0.000 0.931 746 D CB 1.617 42.374 40.800 -0.071 0.000 1.195 746 D HN 0.251 nan 8.370 nan 0.000 0.477 747 D N 0.206 120.623 120.400 0.030 0.000 2.738 747 D HA 0.214 4.854 4.640 -0.001 0.000 0.237 747 D C -1.802 174.544 176.300 0.076 0.000 1.123 747 D CA -1.805 52.230 54.000 0.058 0.000 0.856 747 D CB 2.746 43.596 40.800 0.084 0.000 1.552 747 D HN -0.058 nan 8.370 nan 0.000 0.480 748 P HA -0.019 nan 4.420 nan 0.000 0.222 748 P C 1.330 178.675 177.300 0.074 0.000 1.147 748 P CA 0.576 63.710 63.100 0.057 0.000 0.790 748 P CB 0.511 32.231 31.700 0.033 0.000 0.780 749 L N -2.360 118.906 121.223 0.071 0.000 2.612 749 L HA 0.043 4.383 4.340 -0.001 0.000 0.230 749 L C 2.410 179.321 176.870 0.067 0.000 1.140 749 L CA -0.065 54.806 54.840 0.052 0.000 0.896 749 L CB -0.844 41.227 42.059 0.022 0.000 1.065 749 L HN -0.116 nan 8.230 nan 0.000 0.447 750 Y N 1.649 121.953 120.300 0.006 0.000 2.081 750 Y HA -0.360 4.189 4.550 -0.001 0.000 0.280 750 Y C 2.210 178.120 175.900 0.018 0.000 1.163 750 Y CA 2.113 60.219 58.100 0.010 0.000 1.135 750 Y CB 0.101 38.565 38.460 0.006 0.000 0.970 750 Y HN 0.251 nan 8.280 nan 0.000 0.498 751 D N -0.248 120.168 120.400 0.026 0.000 2.178 751 D HA -0.147 4.492 4.640 -0.001 0.000 0.202 751 D C 2.019 178.265 176.300 -0.089 0.000 0.974 751 D CA 1.407 55.370 54.000 -0.061 0.000 0.841 751 D CB -0.261 40.575 40.800 0.061 0.000 0.953 751 D HN 0.460 nan 8.370 nan 0.000 0.478 752 E N 0.849 121.024 120.200 -0.042 0.000 2.077 752 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 752 E C 1.941 178.526 176.600 -0.026 0.000 0.989 752 E CA 1.302 57.688 56.400 -0.023 0.000 0.800 752 E CB -0.209 29.485 29.700 -0.010 0.000 0.746 752 E HN 0.168 nan 8.360 nan 0.000 0.452 753 A N -0.128 122.649 122.820 -0.071 0.000 1.902 753 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 753 A C 2.474 180.015 177.584 -0.071 0.000 1.181 753 A CA 1.588 53.600 52.037 -0.042 0.000 0.623 753 A CB -0.737 18.214 19.000 -0.082 0.000 0.818 753 A HN 0.204 nan 8.150 nan 0.000 0.443 754 V N -0.067 119.692 119.914 -0.257 0.000 2.343 754 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 754 V C 2.641 178.665 176.094 -0.116 0.000 1.051 754 V CA 2.210 64.362 62.300 -0.246 0.000 1.036 754 V CB -0.784 30.820 31.823 -0.366 0.000 0.654 754 V HN 0.525 nan 8.190 nan 0.000 0.451 755 R N -1.009 119.450 120.500 -0.069 0.000 2.081 755 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 755 R C 2.238 178.540 176.300 0.003 0.000 1.131 755 R CA 2.035 58.120 56.100 -0.025 0.000 0.960 755 R CB -0.511 29.791 30.300 0.004 0.000 0.856 755 R HN 0.551 nan 8.270 nan 0.000 0.436 756 F N 1.025 120.929 119.950 -0.077 0.000 2.075 756 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 756 F C 1.994 177.759 175.800 -0.059 0.000 1.113 756 F CA 1.292 59.257 58.000 -0.060 0.000 1.218 756 F CB -0.462 38.502 39.000 -0.060 0.000 0.984 756 F HN -0.287 nan 8.300 nan 0.000 0.472 757 V N 0.495 120.222 119.914 -0.311 0.000 2.427 757 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 757 V C 2.555 178.462 176.094 -0.312 0.000 1.051 757 V CA 2.307 64.364 62.300 -0.404 0.000 1.048 757 V CB -1.248 30.484 31.823 -0.152 0.000 0.666 757 V HN 0.657 nan 8.190 nan 0.000 0.456 758 T N -2.621 111.810 114.554 -0.204 0.000 3.023 758 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 758 T C 1.547 176.157 174.700 -0.149 0.000 1.093 758 T CA 1.121 63.133 62.100 -0.146 0.000 1.129 758 T CB -0.131 68.681 68.868 -0.095 0.000 0.899 758 T HN 0.577 nan 8.240 nan 0.000 0.491 759 E N 1.691 121.785 120.200 -0.176 0.000 2.086 759 E HA -0.040 4.310 4.350 -0.001 0.000 0.190 759 E C 2.552 179.035 176.600 -0.195 0.000 0.975 759 E CA 1.256 57.569 56.400 -0.144 0.000 0.813 759 E CB -0.041 29.603 29.700 -0.094 0.000 0.768 759 E HN 0.727 nan 8.360 nan 0.000 0.457 760 S N 0.105 115.589 115.700 -0.359 0.000 2.470 760 S HA -0.031 4.439 4.470 -0.001 0.000 0.225 760 S C 0.936 175.378 174.600 -0.263 0.000 1.006 760 S CA 0.012 57.995 58.200 -0.361 0.000 0.934 760 S CB 0.163 62.929 63.200 -0.723 0.000 0.778 760 S HN 0.072 nan 8.310 nan 0.000 0.517 761 R N 0.233 120.574 120.500 -0.264 0.000 3.951 761 R HA -0.110 4.230 4.340 -0.001 0.000 0.352 761 R C -0.836 175.367 176.300 -0.162 0.000 1.178 761 R CA 0.887 56.882 56.100 -0.175 0.000 0.949 761 R CB -2.701 27.532 30.300 -0.111 0.000 1.452 761 R HN 0.624 nan 8.270 nan 0.000 0.540 762 R N -0.111 120.243 120.500 -0.244 0.000 2.437 762 R HA 0.628 4.968 4.340 -0.001 0.000 0.310 762 R C 0.557 176.784 176.300 -0.121 0.000 0.955 762 R CA 0.314 56.325 56.100 -0.147 0.000 0.851 762 R CB 1.754 31.990 30.300 -0.107 0.000 1.161 762 R HN 0.169 nan 8.270 nan 0.000 0.446 763 A N 1.503 124.299 122.820 -0.039 0.000 2.589 763 A HA 0.123 4.443 4.320 -0.001 0.000 0.283 763 A C 0.405 178.003 177.584 0.023 0.000 1.187 763 A CA -0.349 51.684 52.037 -0.006 0.000 0.957 763 A CB 0.343 19.328 19.000 -0.025 0.000 1.175 763 A HN 0.675 nan 8.150 nan 0.000 0.532 764 S N -0.574 115.149 115.700 0.039 0.000 2.603 764 S HA 0.448 4.918 4.470 -0.001 0.000 0.268 764 S C 1.144 175.752 174.600 0.012 0.000 1.317 764 S CA -0.384 57.832 58.200 0.027 0.000 1.012 764 S CB 0.417 63.641 63.200 0.039 0.000 0.926 764 S HN 0.256 nan 8.310 nan 0.000 0.539 765 I N 1.737 122.277 120.570 -0.049 0.000 2.226 765 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 765 I C 2.868 178.935 176.117 -0.083 0.000 1.100 765 I CA 1.621 62.833 61.300 -0.147 0.000 1.374 765 I CB -0.698 37.066 38.000 -0.393 0.000 1.057 765 I HN 0.912 nan 8.210 nan 0.000 0.413 766 S N 1.294 116.991 115.700 -0.004 0.000 2.382 766 S HA -0.136 4.334 4.470 -0.001 0.000 0.228 766 S C 2.226 176.838 174.600 0.020 0.000 1.027 766 S CA 0.854 59.073 58.200 0.031 0.000 0.991 766 S CB -0.594 62.644 63.200 0.064 0.000 0.823 766 S HN 0.410 nan 8.310 nan 0.000 0.469 767 A N 1.461 124.318 122.820 0.061 0.000 1.898 767 A HA 0.103 4.423 4.320 -0.001 0.000 0.216 767 A C 2.423 180.004 177.584 -0.004 0.000 1.181 767 A CA 1.560 53.667 52.037 0.116 0.000 0.620 767 A CB -1.057 18.111 19.000 0.281 0.000 0.819 767 A HN 0.445 nan 8.150 nan 0.000 0.442 768 V N -0.016 119.916 119.914 0.030 0.000 2.358 768 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 768 V C 2.612 178.601 176.094 -0.176 0.000 1.047 768 V CA 2.114 64.350 62.300 -0.107 0.000 1.035 768 V CB -0.927 30.900 31.823 0.005 0.000 0.658 768 V HN 0.623 nan 8.190 nan 0.000 0.452 769 Q N -0.272 119.464 119.800 -0.106 0.000 2.077 769 Q HA -0.268 4.072 4.340 -0.001 0.000 0.206 769 Q C 2.493 178.428 176.000 -0.107 0.000 0.989 769 Q CA 1.967 57.718 55.803 -0.086 0.000 0.853 769 Q CB -0.252 28.468 28.738 -0.030 0.000 0.907 769 Q HN 0.571 nan 8.270 nan 0.000 0.418 770 R N 0.126 120.555 120.500 -0.118 0.000 2.115 770 R HA -0.091 4.249 4.340 -0.001 0.000 0.226 770 R C 2.195 178.379 176.300 -0.194 0.000 1.100 770 R CA 1.054 57.086 56.100 -0.114 0.000 0.980 770 R CB -0.034 30.222 30.300 -0.073 0.000 0.875 770 R HN -0.031 nan 8.270 nan 0.000 0.445 771 K N 1.125 121.307 120.400 -0.364 0.000 2.062 771 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 771 K C 1.538 177.954 176.600 -0.307 0.000 1.051 771 K CA 1.372 57.363 56.287 -0.493 0.000 0.941 771 K CB 0.011 31.819 32.500 -1.153 0.000 0.719 771 K HN 0.103 nan 8.250 nan 0.000 0.440 772 L N 0.265 121.335 121.223 -0.255 0.000 2.607 772 L HA 0.213 4.552 4.340 -0.001 0.000 0.228 772 L C -0.184 176.626 176.870 -0.099 0.000 1.123 772 L CA -0.080 54.667 54.840 -0.155 0.000 0.890 772 L CB -0.062 41.920 42.059 -0.128 0.000 1.103 772 L HN 0.141 nan 8.230 nan 0.000 0.468 773 K N 1.699 122.041 120.400 -0.097 0.000 3.244 773 K HA -0.176 4.144 4.320 -0.001 0.000 0.270 773 K C -0.451 176.125 176.600 -0.041 0.000 1.016 773 K CA 0.552 56.803 56.287 -0.060 0.000 0.754 773 K CB -1.705 30.765 32.500 -0.049 0.000 1.326 773 K HN 0.502 nan 8.250 nan 0.000 0.465 774 I N -4.076 116.469 120.570 -0.041 0.000 3.145 774 I HA 0.698 4.868 4.170 -0.001 0.000 0.313 774 I C 0.743 176.858 176.117 -0.002 0.000 1.122 774 I CA -1.292 59.996 61.300 -0.021 0.000 0.987 774 I CB 1.776 39.759 38.000 -0.027 0.000 1.236 774 I HN 0.005 nan 8.210 nan 0.000 0.453 775 G N 0.326 109.137 108.800 0.019 0.000 2.634 775 G HA2 0.136 4.095 3.960 -0.001 0.000 0.255 775 G HA3 0.136 4.095 3.960 -0.001 0.000 0.255 775 G C -0.093 174.853 174.900 0.077 0.000 1.205 775 G CA -0.188 44.947 45.100 0.058 0.000 0.884 775 G HN 0.834 nan 8.290 nan 0.000 0.549 776 Y N 0.618 120.918 120.300 -0.001 0.000 2.145 776 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 776 Y C 2.697 178.602 175.900 0.009 0.000 1.145 776 Y CA 2.368 60.470 58.100 0.004 0.000 1.148 776 Y CB 0.110 38.573 38.460 0.004 0.000 0.981 776 Y HN 0.455 nan 8.280 nan 0.000 0.507 777 N N 0.241 119.067 118.700 0.211 0.000 2.188 777 N HA -0.164 4.576 4.740 -0.001 0.000 0.184 777 N C 1.975 177.498 175.510 0.022 0.000 1.018 777 N CA 1.268 54.392 53.050 0.123 0.000 0.858 777 N CB -0.487 38.080 38.487 0.133 0.000 0.989 777 N HN 0.402 nan 8.380 nan 0.000 0.426 778 R N 0.840 121.352 120.500 0.020 0.000 2.073 778 R HA -0.041 4.299 4.340 -0.001 0.000 0.234 778 R C 1.974 178.258 176.300 -0.026 0.000 1.134 778 R CA 1.476 57.578 56.100 0.003 0.000 0.952 778 R CB -0.171 30.134 30.300 0.009 0.000 0.850 778 R HN 0.169 nan 8.270 nan 0.000 0.433 779 A N 0.615 123.395 122.820 -0.067 0.000 1.898 779 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 779 A C 2.342 179.855 177.584 -0.118 0.000 1.181 779 A CA 1.592 53.572 52.037 -0.095 0.000 0.620 779 A CB -0.732 18.185 19.000 -0.138 0.000 0.819 779 A HN 0.537 nan 8.150 nan 0.000 0.442 780 A N -0.375 122.325 122.820 -0.200 0.000 1.902 780 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 780 A C 2.184 179.734 177.584 -0.057 0.000 1.181 780 A CA 1.530 53.461 52.037 -0.177 0.000 0.623 780 A CB -0.433 18.424 19.000 -0.238 0.000 0.818 780 A HN 0.381 nan 8.150 nan 0.000 0.443 781 R N -0.780 119.706 120.500 -0.023 0.000 2.096 781 R HA 0.004 4.343 4.340 -0.001 0.000 0.235 781 R C 2.083 178.407 176.300 0.041 0.000 1.127 781 R CA 1.411 57.519 56.100 0.012 0.000 0.968 781 R CB -0.778 29.534 30.300 0.019 0.000 0.861 781 R HN 0.637 nan 8.270 nan 0.000 0.440 782 M N -0.157 119.475 119.600 0.052 0.000 2.175 782 M HA -0.078 4.402 4.480 -0.001 0.000 0.264 782 M C 2.144 178.519 176.300 0.125 0.000 1.063 782 M CA 1.412 56.791 55.300 0.132 0.000 1.119 782 M CB -0.192 32.471 32.600 0.106 0.000 1.377 782 M HN 0.013 nan 8.290 nan 0.000 0.415 783 I N -0.166 120.432 120.570 0.047 0.000 2.439 783 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 783 I C 2.000 178.148 176.117 0.050 0.000 1.139 783 I CA 1.144 62.467 61.300 0.038 0.000 1.438 783 I CB -0.303 37.695 38.000 -0.004 0.000 1.085 783 I HN 0.302 nan 8.210 nan 0.000 0.427 784 E N 1.058 121.281 120.200 0.039 0.000 2.110 784 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 784 E C 2.364 178.997 176.600 0.055 0.000 0.988 784 E CA 1.324 57.747 56.400 0.037 0.000 0.804 784 E CB -0.197 29.517 29.700 0.024 0.000 0.745 784 E HN 0.523 nan 8.360 nan 0.000 0.458 785 A N 0.902 123.772 122.820 0.083 0.000 1.933 785 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 785 A C 2.130 179.816 177.584 0.170 0.000 1.175 785 A CA 1.276 53.361 52.037 0.080 0.000 0.628 785 A CB -0.403 18.631 19.000 0.056 0.000 0.814 785 A HN 0.150 nan 8.150 nan 0.000 0.444 786 M N -1.155 118.602 119.600 0.261 0.000 2.175 786 M HA -0.149 4.331 4.480 -0.001 0.000 0.264 786 M C 2.198 178.564 176.300 0.111 0.000 1.063 786 M CA 1.789 57.221 55.300 0.221 0.000 1.119 786 M CB -0.336 32.329 32.600 0.107 0.000 1.377 786 M HN 0.634 nan 8.290 nan 0.000 0.415 787 E N 0.874 121.117 120.200 0.073 0.000 2.051 787 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 787 E C 2.007 178.629 176.600 0.037 0.000 0.991 787 E CA 1.270 57.695 56.400 0.042 0.000 0.799 787 E CB 0.008 29.726 29.700 0.030 0.000 0.748 787 E HN 0.475 nan 8.360 nan 0.000 0.449 788 M N 0.064 119.685 119.600 0.035 0.000 2.202 788 M HA -0.155 4.325 4.480 -0.001 0.000 0.262 788 M C 2.191 178.503 176.300 0.019 0.000 1.063 788 M CA 1.459 56.769 55.300 0.016 0.000 1.097 788 M CB -0.150 32.449 32.600 -0.002 0.000 1.382 788 M HN 0.161 nan 8.290 nan 0.000 0.413 789 A N -0.482 122.363 122.820 0.042 0.000 2.251 789 A HA 0.391 4.711 4.320 -0.001 0.000 0.209 789 A C 1.610 179.225 177.584 0.052 0.000 1.187 789 A CA 0.768 52.835 52.037 0.050 0.000 0.823 789 A CB -0.585 18.480 19.000 0.107 0.000 0.846 789 A HN 0.658 nan 8.150 nan 0.000 0.486 790 G N -1.825 107.000 108.800 0.042 0.000 2.143 790 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.249 790 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.249 790 G C 0.808 175.725 174.900 0.029 0.000 0.981 790 G CA 0.468 45.586 45.100 0.030 0.000 0.665 790 G HN 0.637 nan 8.290 nan 0.000 0.528 791 V N -0.360 119.579 119.914 0.042 0.000 2.788 791 V HA 0.260 4.380 4.120 -0.001 0.000 0.251 791 V C 1.559 177.655 176.094 0.004 0.000 1.068 791 V CA 1.725 64.040 62.300 0.024 0.000 1.090 791 V CB 0.406 32.249 31.823 0.033 0.000 0.710 791 V HN 1.181 nan 8.190 nan 0.000 0.467 792 V N -3.059 116.862 119.914 0.011 0.000 3.102 792 V HA 0.744 4.864 4.120 -0.001 0.000 0.312 792 V C -0.046 176.051 176.094 0.006 0.000 1.135 792 V CA -0.343 61.958 62.300 0.001 0.000 1.022 792 V CB 1.419 33.241 31.823 -0.001 0.000 1.056 792 V HN 0.255 nan 8.190 nan 0.000 0.436 793 T N 0.201 114.755 114.554 0.001 0.000 2.766 793 T HA 0.525 4.875 4.350 -0.001 0.000 0.295 793 T C -2.240 172.465 174.700 0.007 0.000 1.024 793 T CA -1.153 60.949 62.100 0.003 0.000 1.018 793 T CB 0.633 69.501 68.868 0.000 0.000 1.002 793 T HN 0.825 nan 8.240 nan 0.000 0.532 794 P HA 0.097 nan 4.420 nan 0.000 0.270 794 P C -0.098 177.208 177.300 0.009 0.000 1.227 794 P CA -0.315 62.791 63.100 0.010 0.000 0.788 794 P CB 0.283 31.989 31.700 0.009 0.000 0.926 795 M N 1.454 121.061 119.600 0.012 0.000 2.238 795 M HA 0.049 4.528 4.480 -0.001 0.000 0.347 795 M C 1.094 177.401 176.300 0.012 0.000 1.173 795 M CA 0.125 55.433 55.300 0.013 0.000 1.147 795 M CB -0.140 32.471 32.600 0.018 0.000 1.547 795 M HN 0.342 nan 8.290 nan 0.000 0.455 796 N N 0.602 119.309 118.700 0.011 0.000 2.297 796 N HA -0.009 4.731 4.740 -0.001 0.000 0.232 796 N C 1.008 176.526 175.510 0.014 0.000 1.311 796 N CA 0.558 53.614 53.050 0.011 0.000 0.897 796 N CB 0.714 39.207 38.487 0.009 0.000 1.137 796 N HN 0.685 nan 8.380 nan 0.000 0.449 797 T N -1.924 112.638 114.554 0.013 0.000 3.072 797 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 797 T C 0.885 175.595 174.700 0.017 0.000 1.127 797 T CA 0.979 63.088 62.100 0.015 0.000 1.107 797 T CB -0.523 68.352 68.868 0.012 0.000 0.910 797 T HN 0.666 nan 8.240 nan 0.000 0.513 798 N N 0.986 119.697 118.700 0.017 0.000 2.314 798 N HA 0.285 5.025 4.740 -0.001 0.000 0.200 798 N C 1.443 176.969 175.510 0.026 0.000 1.135 798 N CA 0.361 53.423 53.050 0.020 0.000 0.835 798 N CB -0.233 38.264 38.487 0.017 0.000 0.989 798 N HN 0.564 nan 8.380 nan 0.000 0.478 799 G N -0.327 108.489 108.800 0.027 0.000 2.195 799 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.246 799 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.246 799 G C 0.111 175.026 174.900 0.026 0.000 0.984 799 G CA 0.322 45.442 45.100 0.033 0.000 0.633 799 G HN 0.855 nan 8.290 nan 0.000 0.525 800 S N -0.038 115.674 115.700 0.020 0.000 2.576 800 S HA 0.763 5.233 4.470 -0.001 0.000 0.276 800 S C 0.296 174.902 174.600 0.009 0.000 1.339 800 S CA 0.079 58.288 58.200 0.014 0.000 1.039 800 S CB 1.775 64.982 63.200 0.011 0.000 0.902 800 S HN 0.685 nan 8.310 nan 0.000 0.516 801 R N 0.651 121.153 120.500 0.004 0.000 2.836 801 R HA 0.527 4.866 4.340 -0.001 0.000 0.269 801 R C -0.878 175.417 176.300 -0.008 0.000 1.010 801 R CA -0.833 55.267 56.100 -0.000 0.000 0.930 801 R CB 1.774 32.074 30.300 -0.001 0.000 1.218 801 R HN 0.746 nan 8.270 nan 0.000 0.473 802 E N 0.537 120.731 120.200 -0.011 0.000 2.221 802 E HA 0.352 4.701 4.350 -0.001 0.000 0.268 802 E C -0.976 175.609 176.600 -0.025 0.000 0.933 802 E CA -0.904 55.485 56.400 -0.019 0.000 0.809 802 E CB 2.592 32.283 29.700 -0.015 0.000 1.190 802 E HN 0.091 nan 8.360 nan 0.000 0.406 803 V N 3.681 123.573 119.914 -0.038 0.000 2.432 803 V HA 0.138 4.258 4.120 -0.001 0.000 0.275 803 V C 0.859 176.932 176.094 -0.035 0.000 1.043 803 V CA 0.177 62.450 62.300 -0.045 0.000 0.925 803 V CB 0.922 32.701 31.823 -0.074 0.000 0.985 803 V HN 0.694 nan 8.190 nan 0.000 0.466 804 I N 3.058 123.613 120.570 -0.026 0.000 2.729 804 I HA 0.196 4.366 4.170 -0.001 0.000 0.256 804 I C 1.582 177.687 176.117 -0.020 0.000 1.115 804 I CA 0.534 61.822 61.300 -0.019 0.000 1.446 804 I CB -0.011 37.984 38.000 -0.009 0.000 1.176 804 I HN 0.670 nan 8.210 nan 0.000 0.446 805 A N 2.793 125.600 122.820 -0.021 0.000 2.425 805 A HA 0.293 4.613 4.320 -0.001 0.000 0.242 805 A C -2.153 175.413 177.584 -0.028 0.000 1.077 805 A CA -0.829 51.197 52.037 -0.019 0.000 0.781 805 A CB -0.761 18.229 19.000 -0.017 0.000 1.020 805 A HN 0.046 nan 8.150 nan 0.000 0.494 806 P HA 0.353 nan 4.420 nan 0.000 0.274 806 P C -0.022 177.257 177.300 -0.035 0.000 1.237 806 P CA -0.003 63.081 63.100 -0.027 0.000 0.793 806 P CB 0.566 32.255 31.700 -0.018 0.000 0.977 807 A N 2.743 125.539 122.820 -0.039 0.000 2.448 807 A HA 0.354 4.674 4.320 -0.001 0.000 0.239 807 A C -1.891 175.674 177.584 -0.031 0.000 1.080 807 A CA -0.781 51.230 52.037 -0.044 0.000 0.779 807 A CB -1.820 17.153 19.000 -0.044 0.000 1.026 807 A HN 0.442 nan 8.150 nan 0.000 0.499 808 P HA 0.249 nan 4.420 nan 0.000 0.269 808 P C 0.206 177.498 177.300 -0.013 0.000 1.209 808 P CA -0.222 62.867 63.100 -0.018 0.000 0.776 808 P CB 0.323 32.014 31.700 -0.016 0.000 0.876 809 V N 0.000 119.909 119.914 -0.009 0.000 0.000 809 V HA 0.000 4.120 4.120 -0.001 0.000 0.000 809 V CA 0.000 62.296 62.300 -0.007 0.000 0.000 809 V CB 0.000 31.821 31.823 -0.004 0.000 0.000 809 V HN 0.000 nan 8.190 nan 0.000 0.000