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_H 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 0.000 176.344 176.300 0.074 0.000 2.045 747 D CA 0.000 54.023 54.000 0.038 0.000 0.868 747 D CB 0.000 40.839 40.800 0.065 0.000 0.688 748 P HA 0.056 nan 4.420 nan 0.000 0.221 748 P C 1.325 178.663 177.300 0.063 0.000 1.145 748 P CA 0.679 63.810 63.100 0.051 0.000 0.795 748 P CB 0.380 32.098 31.700 0.030 0.000 0.775 749 L N -3.076 118.189 121.223 0.069 0.000 2.607 749 L HA 0.112 4.452 4.340 -0.001 0.000 0.228 749 L C 2.107 179.021 176.870 0.073 0.000 1.123 749 L CA -0.115 54.755 54.840 0.050 0.000 0.890 749 L CB -0.433 41.641 42.059 0.025 0.000 1.103 749 L HN -0.081 nan 8.230 nan 0.000 0.468 750 Y N 1.403 121.704 120.300 0.003 0.000 2.145 750 Y HA -0.342 4.207 4.550 -0.001 0.000 0.286 750 Y C 2.189 178.099 175.900 0.017 0.000 1.145 750 Y CA 2.253 60.358 58.100 0.008 0.000 1.148 750 Y CB 0.108 38.570 38.460 0.004 0.000 0.981 750 Y HN 0.288 nan 8.280 nan 0.000 0.507 751 D N -0.227 120.180 120.400 0.013 0.000 2.123 751 D HA -0.264 4.376 4.640 -0.001 0.000 0.196 751 D C 2.148 178.395 176.300 -0.087 0.000 0.992 751 D CA 1.744 55.707 54.000 -0.061 0.000 0.833 751 D CB -0.260 40.556 40.800 0.026 0.000 0.954 751 D HN 0.596 nan 8.370 nan 0.000 0.455 752 E N -0.619 119.556 120.200 -0.041 0.000 2.077 752 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 752 E C 1.976 178.565 176.600 -0.018 0.000 0.989 752 E CA 0.960 57.347 56.400 -0.021 0.000 0.800 752 E CB -0.172 29.521 29.700 -0.012 0.000 0.746 752 E HN 0.369 nan 8.360 nan 0.000 0.452 753 A N 0.390 123.170 122.820 -0.067 0.000 1.930 753 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 753 A C 2.348 179.887 177.584 -0.076 0.000 1.175 753 A CA 1.190 53.208 52.037 -0.032 0.000 0.627 753 A CB -0.445 18.513 19.000 -0.071 0.000 0.815 753 A HN 0.220 nan 8.150 nan 0.000 0.443 754 V N -0.097 119.651 119.914 -0.277 0.000 2.358 754 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 754 V C 2.604 178.629 176.094 -0.116 0.000 1.047 754 V CA 2.189 64.336 62.300 -0.254 0.000 1.035 754 V CB -0.787 30.806 31.823 -0.384 0.000 0.658 754 V HN 0.668 nan 8.190 nan 0.000 0.452 755 R N -0.482 119.975 120.500 -0.072 0.000 2.083 755 R HA -0.237 4.103 4.340 -0.001 0.000 0.237 755 R C 2.277 178.578 176.300 0.001 0.000 1.137 755 R CA 2.284 58.368 56.100 -0.027 0.000 0.951 755 R CB -0.491 29.808 30.300 -0.002 0.000 0.851 755 R HN 0.469 nan 8.270 nan 0.000 0.434 756 F N 0.674 120.579 119.950 -0.075 0.000 2.069 756 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 756 F C 1.910 177.677 175.800 -0.055 0.000 1.113 756 F CA 1.691 59.656 58.000 -0.057 0.000 1.214 756 F CB -0.568 38.399 39.000 -0.055 0.000 0.978 756 F HN -0.163 nan 8.300 nan 0.000 0.474 757 V N 0.502 120.264 119.914 -0.252 0.000 2.407 757 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 757 V C 2.591 178.514 176.094 -0.285 0.000 1.055 757 V CA 2.343 64.436 62.300 -0.346 0.000 1.049 757 V CB -1.335 30.418 31.823 -0.117 0.000 0.662 757 V HN 0.663 nan 8.190 nan 0.000 0.455 758 T N -2.161 112.281 114.554 -0.186 0.000 2.904 758 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 758 T C 1.613 176.225 174.700 -0.146 0.000 1.059 758 T CA 1.440 63.458 62.100 -0.137 0.000 1.137 758 T CB -0.220 68.594 68.868 -0.089 0.000 0.879 758 T HN 0.574 nan 8.240 nan 0.000 0.467 759 E N 1.637 121.736 120.200 -0.169 0.000 2.051 759 E HA -0.050 4.299 4.350 -0.001 0.000 0.189 759 E C 2.586 179.069 176.600 -0.194 0.000 0.979 759 E CA 1.333 57.647 56.400 -0.143 0.000 0.803 759 E CB -0.076 29.566 29.700 -0.097 0.000 0.761 759 E HN 0.731 nan 8.360 nan 0.000 0.451 760 S N -0.059 115.426 115.700 -0.359 0.000 2.496 760 S HA -0.022 4.447 4.470 -0.001 0.000 0.224 760 S C 0.868 175.304 174.600 -0.273 0.000 0.996 760 S CA 0.056 58.034 58.200 -0.369 0.000 0.927 760 S CB 0.149 62.928 63.200 -0.701 0.000 0.774 760 S HN 0.095 nan 8.310 nan 0.000 0.524 761 R N -0.089 120.255 120.500 -0.261 0.000 3.989 761 R HA -0.121 4.219 4.340 -0.001 0.000 0.377 761 R C -0.893 175.314 176.300 -0.154 0.000 1.158 761 R CA 0.978 56.977 56.100 -0.168 0.000 1.035 761 R CB -2.668 27.568 30.300 -0.107 0.000 1.557 761 R HN 0.611 nan 8.270 nan 0.000 0.551 762 R N 0.808 121.172 120.500 -0.226 0.000 2.215 762 R HA 0.536 4.876 4.340 -0.001 0.000 0.337 762 R C 0.292 176.545 176.300 -0.079 0.000 1.010 762 R CA 0.344 56.371 56.100 -0.121 0.000 0.871 762 R CB 1.398 31.647 30.300 -0.086 0.000 1.134 762 R HN 0.222 nan 8.270 nan 0.000 0.477 763 A N 2.346 125.144 122.820 -0.037 0.000 3.245 763 A HA 0.265 4.585 4.320 -0.001 0.000 0.282 763 A C -0.151 177.443 177.584 0.015 0.000 1.417 763 A CA -0.388 51.642 52.037 -0.012 0.000 1.149 763 A CB -0.038 18.951 19.000 -0.018 0.000 1.155 763 A HN 0.639 nan 8.150 nan 0.000 0.602 764 S N -0.610 115.116 115.700 0.043 0.000 2.569 764 S HA 0.619 5.089 4.470 -0.001 0.000 0.280 764 S C 0.701 175.324 174.600 0.037 0.000 1.111 764 S CA -0.662 57.561 58.200 0.039 0.000 0.887 764 S CB 0.931 64.160 63.200 0.049 0.000 1.095 764 S HN 0.219 nan 8.310 nan 0.000 0.476 765 I N 1.471 122.036 120.570 -0.008 0.000 2.226 765 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 765 I C 2.870 178.974 176.117 -0.021 0.000 1.100 765 I CA 1.517 62.773 61.300 -0.073 0.000 1.374 765 I CB -0.473 37.402 38.000 -0.209 0.000 1.057 765 I HN 0.854 nan 8.210 nan 0.000 0.413 766 S N 0.630 116.352 115.700 0.036 0.000 2.359 766 S HA -0.259 4.211 4.470 -0.001 0.000 0.223 766 S C 2.216 176.845 174.600 0.049 0.000 1.039 766 S CA 1.759 59.995 58.200 0.060 0.000 1.042 766 S CB -0.248 62.996 63.200 0.074 0.000 0.915 766 S HN 0.496 nan 8.310 nan 0.000 0.439 767 A N 0.521 123.396 122.820 0.092 0.000 1.902 767 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 767 A C 2.352 179.965 177.584 0.048 0.000 1.181 767 A CA 1.780 53.914 52.037 0.161 0.000 0.623 767 A CB -0.960 18.237 19.000 0.330 0.000 0.818 767 A HN 0.465 nan 8.150 nan 0.000 0.443 768 V N -0.135 119.819 119.914 0.067 0.000 2.358 768 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 768 V C 2.623 178.632 176.094 -0.142 0.000 1.047 768 V CA 2.104 64.360 62.300 -0.074 0.000 1.035 768 V CB -0.860 30.972 31.823 0.016 0.000 0.658 768 V HN 0.609 nan 8.190 nan 0.000 0.452 769 Q N -0.378 119.377 119.800 -0.076 0.000 2.135 769 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 769 Q C 2.521 178.471 176.000 -0.084 0.000 0.981 769 Q CA 1.677 57.444 55.803 -0.061 0.000 0.856 769 Q CB -0.133 28.602 28.738 -0.006 0.000 0.902 769 Q HN 0.593 nan 8.270 nan 0.000 0.425 770 R N 0.159 120.602 120.500 -0.095 0.000 2.073 770 R HA -0.110 4.230 4.340 -0.001 0.000 0.229 770 R C 2.232 178.425 176.300 -0.180 0.000 1.120 770 R CA 1.242 57.283 56.100 -0.097 0.000 0.967 770 R CB -0.080 30.184 30.300 -0.060 0.000 0.862 770 R HN -0.045 nan 8.270 nan 0.000 0.436 771 K N 0.781 120.969 120.400 -0.355 0.000 2.025 771 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 771 K C 1.451 177.863 176.600 -0.314 0.000 1.049 771 K CA 1.380 57.374 56.287 -0.489 0.000 0.933 771 K CB -0.054 31.695 32.500 -1.253 0.000 0.714 771 K HN -0.011 nan 8.250 nan 0.000 0.438 772 L N 1.137 122.198 121.223 -0.271 0.000 2.509 772 L HA 0.209 4.549 4.340 -0.001 0.000 0.222 772 L C -0.086 176.725 176.870 -0.100 0.000 1.123 772 L CA 0.767 55.511 54.840 -0.159 0.000 0.856 772 L CB -0.364 41.618 42.059 -0.128 0.000 0.985 772 L HN 0.199 nan 8.230 nan 0.000 0.456 773 K N 0.670 121.013 120.400 -0.094 0.000 3.239 773 K HA -0.181 4.139 4.320 -0.001 0.000 0.270 773 K C -0.239 176.341 176.600 -0.033 0.000 1.049 773 K CA 0.690 56.944 56.287 -0.054 0.000 0.769 773 K CB -1.992 30.480 32.500 -0.046 0.000 1.305 773 K HN 0.493 nan 8.250 nan 0.000 0.469 774 I N -4.019 116.533 120.570 -0.031 0.000 3.206 774 I HA 0.693 4.863 4.170 -0.001 0.000 0.313 774 I C 0.806 176.928 176.117 0.008 0.000 1.103 774 I CA -1.247 60.046 61.300 -0.013 0.000 0.985 774 I CB 1.571 39.560 38.000 -0.019 0.000 1.240 774 I HN -0.011 nan 8.210 nan 0.000 0.464 775 G N 0.066 108.880 108.800 0.024 0.000 2.606 775 G HA2 0.121 4.081 3.960 -0.001 0.000 0.252 775 G HA3 0.121 4.081 3.960 -0.001 0.000 0.252 775 G C -0.056 174.892 174.900 0.081 0.000 1.206 775 G CA -0.189 44.948 45.100 0.062 0.000 0.861 775 G HN 0.834 nan 8.290 nan 0.000 0.561 776 Y N 0.900 121.201 120.300 0.001 0.000 2.128 776 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 776 Y C 2.696 178.602 175.900 0.010 0.000 1.154 776 Y CA 2.559 60.662 58.100 0.006 0.000 1.149 776 Y CB -0.133 38.330 38.460 0.005 0.000 0.976 776 Y HN 0.684 nan 8.280 nan 0.000 0.505 777 N N -0.467 118.344 118.700 0.186 0.000 2.120 777 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 777 N C 1.995 177.493 175.510 -0.020 0.000 1.024 777 N CA 0.924 54.026 53.050 0.086 0.000 0.852 777 N CB -0.243 38.319 38.487 0.126 0.000 1.003 777 N HN 0.284 nan 8.380 nan 0.000 0.424 778 R N 1.059 121.556 120.500 -0.005 0.000 2.081 778 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 778 R C 2.119 178.395 176.300 -0.040 0.000 1.131 778 R CA 1.383 57.476 56.100 -0.012 0.000 0.960 778 R CB -0.141 30.161 30.300 0.004 0.000 0.856 778 R HN 0.164 nan 8.270 nan 0.000 0.436 779 A N 0.425 123.194 122.820 -0.085 0.000 1.930 779 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 779 A C 2.290 179.785 177.584 -0.149 0.000 1.175 779 A CA 1.449 53.421 52.037 -0.108 0.000 0.627 779 A CB -0.615 18.301 19.000 -0.140 0.000 0.815 779 A HN 0.525 nan 8.150 nan 0.000 0.443 780 A N -0.063 122.604 122.820 -0.256 0.000 1.930 780 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 780 A C 2.214 179.745 177.584 -0.087 0.000 1.175 780 A CA 1.349 53.248 52.037 -0.231 0.000 0.627 780 A CB -0.419 18.384 19.000 -0.330 0.000 0.815 780 A HN 0.540 nan 8.150 nan 0.000 0.443 781 R N -1.016 119.452 120.500 -0.053 0.000 2.115 781 R HA 0.000 4.340 4.340 -0.001 0.000 0.230 781 R C 2.148 178.460 176.300 0.020 0.000 1.111 781 R CA 1.435 57.528 56.100 -0.012 0.000 0.976 781 R CB -0.325 29.971 30.300 -0.007 0.000 0.870 781 R HN 0.523 nan 8.270 nan 0.000 0.445 782 M N 0.073 119.699 119.600 0.044 0.000 2.156 782 M HA -0.113 4.367 4.480 -0.001 0.000 0.264 782 M C 2.158 178.539 176.300 0.135 0.000 1.067 782 M CA 1.263 56.649 55.300 0.144 0.000 1.131 782 M CB -0.138 32.544 32.600 0.137 0.000 1.368 782 M HN 0.101 nan 8.290 nan 0.000 0.416 783 I N 0.397 120.997 120.570 0.049 0.000 2.179 783 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 783 I C 2.329 178.473 176.117 0.046 0.000 1.088 783 I CA 1.632 62.955 61.300 0.037 0.000 1.357 783 I CB -1.178 36.818 38.000 -0.006 0.000 1.051 783 I HN 0.448 nan 8.210 nan 0.000 0.409 784 E N 1.162 121.378 120.200 0.026 0.000 2.085 784 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 784 E C 2.263 178.884 176.600 0.035 0.000 0.994 784 E CA 1.482 57.895 56.400 0.022 0.000 0.801 784 E CB 0.065 29.769 29.700 0.006 0.000 0.743 784 E HN 0.432 nan 8.360 nan 0.000 0.453 785 A N 0.856 123.706 122.820 0.051 0.000 1.933 785 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 785 A C 2.196 179.859 177.584 0.132 0.000 1.175 785 A CA 1.591 53.650 52.037 0.036 0.000 0.628 785 A CB -0.477 18.494 19.000 -0.048 0.000 0.814 785 A HN 0.315 nan 8.150 nan 0.000 0.444 786 M N -1.155 118.569 119.600 0.207 0.000 2.117 786 M HA -0.171 4.309 4.480 -0.001 0.000 0.262 786 M C 2.221 178.574 176.300 0.087 0.000 1.065 786 M CA 1.941 57.343 55.300 0.171 0.000 1.114 786 M CB -0.394 32.267 32.600 0.101 0.000 1.361 786 M HN 0.631 nan 8.290 nan 0.000 0.408 787 E N 0.762 120.997 120.200 0.058 0.000 2.072 787 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 787 E C 1.979 178.597 176.600 0.030 0.000 0.985 787 E CA 1.165 57.585 56.400 0.034 0.000 0.801 787 E CB 0.028 29.742 29.700 0.023 0.000 0.750 787 E HN 0.495 nan 8.360 nan 0.000 0.452 788 M N 0.000 119.618 119.600 0.029 0.000 2.213 788 M HA -0.096 4.383 4.480 -0.001 0.000 0.263 788 M C 2.192 178.505 176.300 0.021 0.000 1.062 788 M CA 1.355 56.665 55.300 0.016 0.000 1.105 788 M CB 0.006 32.607 32.600 0.001 0.000 1.385 788 M HN 0.134 nan 8.290 nan 0.000 0.417 789 A N -0.238 122.608 122.820 0.042 0.000 2.251 789 A HA 0.389 4.708 4.320 -0.001 0.000 0.209 789 A C 1.635 179.246 177.584 0.044 0.000 1.187 789 A CA 0.734 52.801 52.037 0.051 0.000 0.823 789 A CB -0.694 18.366 19.000 0.099 0.000 0.846 789 A HN 0.653 nan 8.150 nan 0.000 0.486 790 G N -1.674 107.147 108.800 0.035 0.000 2.143 790 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.248 790 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.248 790 G C 0.844 175.756 174.900 0.020 0.000 0.991 790 G CA 0.512 45.626 45.100 0.023 0.000 0.689 790 G HN 0.620 nan 8.290 nan 0.000 0.522 791 V N -0.440 119.491 119.914 0.030 0.000 2.535 791 V HA 0.199 4.319 4.120 -0.001 0.000 0.246 791 V C 1.699 177.793 176.094 0.000 0.000 1.045 791 V CA 1.859 64.168 62.300 0.014 0.000 1.058 791 V CB 0.208 32.043 31.823 0.021 0.000 0.689 791 V HN 1.165 nan 8.190 nan 0.000 0.461 792 V N -2.591 117.328 119.914 0.009 0.000 3.001 792 V HA 0.747 4.866 4.120 -0.001 0.000 0.314 792 V C -0.017 176.080 176.094 0.005 0.000 1.099 792 V CA -0.352 61.948 62.300 0.000 0.000 0.989 792 V CB 1.391 33.215 31.823 0.001 0.000 1.040 792 V HN 0.316 nan 8.190 nan 0.000 0.434 793 T N 0.318 114.873 114.554 0.001 0.000 2.828 793 T HA 0.550 4.899 4.350 -0.001 0.000 0.290 793 T C -2.393 172.311 174.700 0.006 0.000 1.019 793 T CA -1.222 60.880 62.100 0.003 0.000 1.031 793 T CB 0.619 69.488 68.868 0.000 0.000 1.001 793 T HN 0.749 nan 8.240 nan 0.000 0.531 794 P HA 0.120 nan 4.420 nan 0.000 0.270 794 P C -0.083 177.222 177.300 0.009 0.000 1.227 794 P CA -0.544 62.562 63.100 0.009 0.000 0.788 794 P CB 0.270 31.975 31.700 0.008 0.000 0.926 795 M N 2.469 122.076 119.600 0.011 0.000 2.239 795 M HA 0.065 4.545 4.480 -0.001 0.000 0.348 795 M C 0.724 177.030 176.300 0.011 0.000 1.239 795 M CA 0.273 55.581 55.300 0.012 0.000 1.114 795 M CB -0.084 32.526 32.600 0.016 0.000 1.641 795 M HN 0.373 nan 8.290 nan 0.000 0.453 796 N N 1.704 120.410 118.700 0.010 0.000 2.476 796 N HA 0.250 4.989 4.740 -0.001 0.000 0.287 796 N C 0.411 175.927 175.510 0.010 0.000 1.262 796 N CA -0.233 52.822 53.050 0.008 0.000 0.980 796 N CB 0.421 38.912 38.487 0.006 0.000 1.163 796 N HN 0.722 nan 8.380 nan 0.000 0.592 797 T N -2.883 111.676 114.554 0.008 0.000 2.977 797 T HA -0.181 4.168 4.350 -0.001 0.000 0.271 797 T C 1.033 175.739 174.700 0.010 0.000 1.105 797 T CA 1.362 63.468 62.100 0.009 0.000 1.116 797 T CB -0.898 67.974 68.868 0.007 0.000 0.878 797 T HN 0.792 nan 8.240 nan 0.000 0.509 798 N N 0.572 119.278 118.700 0.010 0.000 2.268 798 N HA 0.365 5.104 4.740 -0.001 0.000 0.204 798 N C 1.246 176.765 175.510 0.015 0.000 1.124 798 N CA 0.196 53.253 53.050 0.012 0.000 0.838 798 N CB -0.003 38.490 38.487 0.010 0.000 0.994 798 N HN 0.432 nan 8.380 nan 0.000 0.489 799 G N -0.624 108.186 108.800 0.016 0.000 2.132 799 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.234 799 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.234 799 G C -0.072 174.841 174.900 0.021 0.000 0.989 799 G CA 0.318 45.430 45.100 0.021 0.000 0.676 799 G HN 0.869 nan 8.290 nan 0.000 0.522 800 S N -1.126 114.583 115.700 0.016 0.000 2.607 800 S HA 0.913 5.382 4.470 -0.001 0.000 0.303 800 S C -0.136 174.470 174.600 0.010 0.000 1.086 800 S CA -0.814 57.394 58.200 0.014 0.000 0.995 800 S CB 2.556 65.763 63.200 0.011 0.000 1.084 800 S HN 0.557 nan 8.310 nan 0.000 0.507 801 R N 0.258 120.762 120.500 0.007 0.000 2.892 801 R HA 0.737 5.076 4.340 -0.001 0.000 0.265 801 R C -1.015 175.283 176.300 -0.004 0.000 1.025 801 R CA -0.919 55.182 56.100 0.003 0.000 0.982 801 R CB 1.206 31.509 30.300 0.004 0.000 1.185 801 R HN 0.595 nan 8.270 nan 0.000 0.484 802 E N 0.462 120.657 120.200 -0.008 0.000 2.359 802 E HA 0.350 4.699 4.350 -0.001 0.000 0.266 802 E C -0.997 175.590 176.600 -0.022 0.000 0.920 802 E CA -0.991 55.399 56.400 -0.017 0.000 0.788 802 E CB 2.044 31.735 29.700 -0.015 0.000 1.279 802 E HN 0.183 nan 8.360 nan 0.000 0.438 803 V N 2.635 122.529 119.914 -0.034 0.000 2.465 803 V HA 0.235 4.355 4.120 -0.001 0.000 0.279 803 V C 1.378 177.454 176.094 -0.031 0.000 1.045 803 V CA -0.066 62.211 62.300 -0.039 0.000 0.938 803 V CB 0.719 32.503 31.823 -0.065 0.000 0.986 803 V HN 0.614 nan 8.190 nan 0.000 0.467 804 I N 2.859 123.415 120.570 -0.023 0.000 2.628 804 I HA 0.154 4.323 4.170 -0.001 0.000 0.255 804 I C 1.643 177.749 176.117 -0.019 0.000 1.119 804 I CA 0.622 61.912 61.300 -0.017 0.000 1.448 804 I CB -0.020 37.975 38.000 -0.008 0.000 1.133 804 I HN 0.696 nan 8.210 nan 0.000 0.438 805 A N 3.031 125.838 122.820 -0.021 0.000 2.483 805 A HA 0.239 4.559 4.320 -0.001 0.000 0.238 805 A C -2.111 175.455 177.584 -0.029 0.000 1.070 805 A CA -0.787 51.237 52.037 -0.021 0.000 0.770 805 A CB -0.752 18.234 19.000 -0.023 0.000 1.008 805 A HN 0.076 nan 8.150 nan 0.000 0.497 806 P HA 0.324 nan 4.420 nan 0.000 0.274 806 P C -0.195 177.083 177.300 -0.036 0.000 1.231 806 P CA -0.011 63.072 63.100 -0.028 0.000 0.790 806 P CB 0.815 32.502 31.700 -0.020 0.000 0.951 807 A N 4.285 127.081 122.820 -0.041 0.000 2.540 807 A HA 0.180 4.500 4.320 -0.001 0.000 0.239 807 A C -0.832 176.731 177.584 -0.035 0.000 1.061 807 A CA -0.660 51.349 52.037 -0.046 0.000 0.758 807 A CB -1.295 17.676 19.000 -0.048 0.000 0.991 807 A HN 0.445 nan 8.150 nan 0.000 0.502 808 P HA 0.082 nan 4.420 nan 0.000 0.216 808 P C 0.500 177.787 177.300 -0.020 0.000 1.150 808 P CA 2.310 65.395 63.100 -0.024 0.000 0.843 808 P CB -0.312 31.374 31.700 -0.024 0.000 0.787 809 V N 0.000 119.900 119.914 -0.023 0.000 2.409 809 V HA 0.000 4.120 4.120 -0.001 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