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 2ve9_1_C DATA FIRST_RESID 746 DATA SEQUENCE DDPLYDEAVR FVTESRRASI SAVQRKLKIG YNRAARMIEA MEMAGVVTPM DATA SEQUENCE NTNGSREVIA PAP 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 746 D HA 0.000 nan 4.640 nan 0.000 0.175 746 D C 0.000 176.281 176.300 -0.031 0.000 2.045 746 D CA 0.000 53.947 54.000 -0.089 0.000 0.868 746 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 747 D N 1.735 122.129 120.400 -0.010 0.000 2.425 747 D HA 0.094 4.734 4.640 0.000 0.000 0.247 747 D C -1.207 175.135 176.300 0.070 0.000 1.147 747 D CA -1.391 52.631 54.000 0.037 0.000 0.879 747 D CB 1.859 42.699 40.800 0.067 0.000 1.179 747 D HN -0.051 nan 8.370 nan 0.000 0.456 748 P HA -0.098 nan 4.420 nan 0.000 0.218 748 P C 1.144 178.484 177.300 0.067 0.000 1.146 748 P CA 0.955 64.085 63.100 0.049 0.000 0.813 748 P CB 0.226 31.943 31.700 0.029 0.000 0.778 749 L N -3.552 117.715 121.223 0.073 0.000 2.607 749 L HA 0.078 4.418 4.340 0.000 0.000 0.228 749 L C 2.103 179.023 176.870 0.083 0.000 1.123 749 L CA -0.092 54.783 54.840 0.059 0.000 0.890 749 L CB -0.499 41.579 42.059 0.033 0.000 1.103 749 L HN -0.058 nan 8.230 nan 0.000 0.468 750 Y N 1.465 121.770 120.300 0.008 0.000 2.128 750 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 750 Y C 2.128 178.041 175.900 0.021 0.000 1.154 750 Y CA 1.983 60.091 58.100 0.013 0.000 1.149 750 Y CB 0.145 38.609 38.460 0.007 0.000 0.976 750 Y HN 0.243 nan 8.280 nan 0.000 0.505 751 D N 0.139 120.573 120.400 0.056 0.000 2.144 751 D HA -0.202 4.438 4.640 0.000 0.000 0.199 751 D C 2.020 178.275 176.300 -0.076 0.000 0.984 751 D CA 1.599 55.579 54.000 -0.034 0.000 0.834 751 D CB -0.376 40.459 40.800 0.058 0.000 0.955 751 D HN 0.609 nan 8.370 nan 0.000 0.465 752 E N 0.417 120.598 120.200 -0.032 0.000 2.051 752 E HA -0.169 4.181 4.350 0.000 0.000 0.192 752 E C 2.014 178.608 176.600 -0.011 0.000 0.991 752 E CA 1.059 57.450 56.400 -0.014 0.000 0.799 752 E CB 0.010 29.708 29.700 -0.003 0.000 0.748 752 E HN 0.171 nan 8.360 nan 0.000 0.449 753 A N 0.513 123.303 122.820 -0.050 0.000 1.883 753 A HA -0.168 4.152 4.320 0.000 0.000 0.217 753 A C 2.430 179.981 177.584 -0.056 0.000 1.186 753 A CA 1.595 53.619 52.037 -0.021 0.000 0.624 753 A CB -0.823 18.140 19.000 -0.063 0.000 0.822 753 A HN 0.239 nan 8.150 nan 0.000 0.444 754 V N 0.021 119.785 119.914 -0.250 0.000 2.332 754 V HA -0.292 3.828 4.120 0.000 0.000 0.248 754 V C 2.677 178.706 176.094 -0.108 0.000 1.055 754 V CA 2.315 64.467 62.300 -0.247 0.000 1.038 754 V CB -0.797 30.794 31.823 -0.387 0.000 0.651 754 V HN 0.528 nan 8.190 nan 0.000 0.450 755 R N -1.108 119.357 120.500 -0.058 0.000 2.091 755 R HA -0.192 4.148 4.340 0.000 0.000 0.238 755 R C 2.248 178.566 176.300 0.029 0.000 1.136 755 R CA 2.061 58.154 56.100 -0.011 0.000 0.959 755 R CB -0.528 29.779 30.300 0.011 0.000 0.856 755 R HN 0.569 nan 8.270 nan 0.000 0.437 756 F N 1.146 121.057 119.950 -0.065 0.000 2.113 756 F HA -0.164 4.363 4.527 0.000 0.000 0.297 756 F C 2.029 177.803 175.800 -0.045 0.000 1.103 756 F CA 1.157 59.129 58.000 -0.047 0.000 1.248 756 F CB -0.443 38.532 39.000 -0.042 0.000 0.999 756 F HN -0.295 nan 8.300 nan 0.000 0.475 757 V N 0.734 120.490 119.914 -0.262 0.000 2.295 757 V HA -0.334 3.786 4.120 0.000 0.000 0.246 757 V C 2.613 178.535 176.094 -0.286 0.000 1.049 757 V CA 2.559 64.651 62.300 -0.346 0.000 1.024 757 V CB -1.389 30.355 31.823 -0.131 0.000 0.648 757 V HN 0.646 nan 8.190 nan 0.000 0.447 758 T N -2.310 112.136 114.554 -0.180 0.000 2.951 758 T HA -0.134 4.216 4.350 0.000 0.000 0.268 758 T C 1.610 176.230 174.700 -0.132 0.000 1.073 758 T CA 1.427 63.449 62.100 -0.130 0.000 1.134 758 T CB -0.219 68.599 68.868 -0.083 0.000 0.884 758 T HN 0.558 nan 8.240 nan 0.000 0.479 759 E N 1.570 121.679 120.200 -0.152 0.000 2.076 759 E HA -0.043 4.307 4.350 0.000 0.000 0.190 759 E C 2.560 179.056 176.600 -0.173 0.000 0.979 759 E CA 1.246 57.573 56.400 -0.121 0.000 0.807 759 E CB -0.016 29.644 29.700 -0.065 0.000 0.761 759 E HN 0.727 nan 8.360 nan 0.000 0.454 760 S N -0.184 115.317 115.700 -0.332 0.000 2.470 760 S HA -0.013 4.457 4.470 0.000 0.000 0.225 760 S C 0.850 175.302 174.600 -0.247 0.000 1.006 760 S CA 0.035 58.026 58.200 -0.349 0.000 0.934 760 S CB 0.211 62.977 63.200 -0.722 0.000 0.778 760 S HN 0.065 nan 8.310 nan 0.000 0.517 761 R N 0.233 120.590 120.500 -0.238 0.000 3.872 761 R HA -0.090 4.250 4.340 0.000 0.000 0.341 761 R C -0.974 175.237 176.300 -0.148 0.000 1.172 761 R CA 0.769 56.776 56.100 -0.154 0.000 0.901 761 R CB -2.696 27.545 30.300 -0.099 0.000 1.422 761 R HN 0.623 nan 8.270 nan 0.000 0.523 762 R N 0.341 120.709 120.500 -0.221 0.000 2.288 762 R HA 0.564 4.904 4.340 0.000 0.000 0.326 762 R C 0.210 176.440 176.300 -0.116 0.000 0.959 762 R CA 0.178 56.189 56.100 -0.147 0.000 0.834 762 R CB 1.623 31.836 30.300 -0.145 0.000 1.157 762 R HN 0.203 nan 8.270 nan 0.000 0.470 763 A N 2.326 125.114 122.820 -0.053 0.000 3.168 763 A HA 0.187 4.507 4.320 0.000 0.000 0.260 763 A C 0.019 177.616 177.584 0.021 0.000 1.598 763 A CA -0.246 51.779 52.037 -0.020 0.000 1.285 763 A CB -0.044 18.948 19.000 -0.015 0.000 1.149 763 A HN 0.566 nan 8.150 nan 0.000 0.630 764 S N 0.363 116.093 115.700 0.051 0.000 2.532 764 S HA 0.546 5.016 4.470 0.000 0.000 0.299 764 S C 0.767 175.435 174.600 0.113 0.000 1.105 764 S CA -0.645 57.602 58.200 0.079 0.000 1.018 764 S CB 0.790 64.035 63.200 0.075 0.000 1.021 764 S HN 0.320 nan 8.310 nan 0.000 0.483 765 I N 2.953 123.589 120.570 0.109 0.000 2.163 765 I HA -0.178 3.992 4.170 0.000 0.000 0.243 765 I C 2.611 178.807 176.117 0.131 0.000 1.085 765 I CA 1.434 62.808 61.300 0.123 0.000 1.347 765 I CB -0.532 37.567 38.000 0.165 0.000 1.044 765 I HN 0.695 nan 8.210 nan 0.000 0.408 766 S N 0.722 116.497 115.700 0.125 0.000 2.370 766 S HA -0.198 4.272 4.470 0.000 0.000 0.226 766 S C 2.246 176.899 174.600 0.089 0.000 1.033 766 S CA 1.420 59.680 58.200 0.100 0.000 1.011 766 S CB -0.432 62.812 63.200 0.073 0.000 0.852 766 S HN 0.562 nan 8.310 nan 0.000 0.457 767 A N 1.044 123.944 122.820 0.133 0.000 1.930 767 A HA -0.024 4.296 4.320 0.000 0.000 0.217 767 A C 2.335 179.985 177.584 0.110 0.000 1.175 767 A CA 1.394 53.545 52.037 0.190 0.000 0.627 767 A CB -0.822 18.390 19.000 0.352 0.000 0.815 767 A HN 0.346 nan 8.150 nan 0.000 0.443 768 V N -0.086 119.930 119.914 0.170 0.000 2.343 768 V HA -0.326 3.794 4.120 0.000 0.000 0.247 768 V C 2.624 178.683 176.094 -0.057 0.000 1.051 768 V CA 2.222 64.546 62.300 0.041 0.000 1.036 768 V CB -0.979 30.919 31.823 0.126 0.000 0.654 768 V HN 0.628 nan 8.190 nan 0.000 0.451 769 Q N -0.415 119.388 119.800 0.004 0.000 2.077 769 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 769 Q C 2.556 178.527 176.000 -0.048 0.000 0.989 769 Q CA 1.949 57.751 55.803 -0.002 0.000 0.853 769 Q CB -0.222 28.543 28.738 0.045 0.000 0.907 769 Q HN 0.551 nan 8.270 nan 0.000 0.418 770 R N 0.162 120.625 120.500 -0.062 0.000 2.073 770 R HA -0.105 4.235 4.340 0.000 0.000 0.229 770 R C 2.246 178.447 176.300 -0.165 0.000 1.120 770 R CA 1.138 57.189 56.100 -0.082 0.000 0.967 770 R CB -0.062 30.206 30.300 -0.052 0.000 0.862 770 R HN -0.032 nan 8.270 nan 0.000 0.436 771 K N 1.152 121.364 120.400 -0.314 0.000 2.002 771 K HA -0.090 4.230 4.320 0.000 0.000 0.209 771 K C 1.735 178.153 176.600 -0.302 0.000 1.048 771 K CA 1.501 57.493 56.287 -0.492 0.000 0.930 771 K CB -0.205 31.563 32.500 -1.218 0.000 0.714 771 K HN 0.106 nan 8.250 nan 0.000 0.438 772 L N 0.175 121.258 121.223 -0.233 0.000 2.509 772 L HA 0.097 4.437 4.340 0.000 0.000 0.222 772 L C -0.010 176.811 176.870 -0.081 0.000 1.123 772 L CA 0.008 54.768 54.840 -0.133 0.000 0.856 772 L CB -0.115 41.887 42.059 -0.095 0.000 0.985 772 L HN 0.187 nan 8.230 nan 0.000 0.456 773 K N 1.545 121.900 120.400 -0.076 0.000 3.239 773 K HA -0.158 4.162 4.320 0.000 0.000 0.270 773 K C -0.425 176.160 176.600 -0.025 0.000 1.049 773 K CA 0.751 57.012 56.287 -0.044 0.000 0.769 773 K CB -2.154 30.322 32.500 -0.040 0.000 1.305 773 K HN 0.560 nan 8.250 nan 0.000 0.469 774 I N -3.983 116.576 120.570 -0.018 0.000 3.002 774 I HA 0.748 4.918 4.170 0.000 0.000 0.310 774 I C 0.806 176.932 176.117 0.015 0.000 1.087 774 I CA -1.059 60.238 61.300 -0.004 0.000 1.017 774 I CB 2.086 40.081 38.000 -0.008 0.000 1.226 774 I HN 0.005 nan 8.210 nan 0.000 0.443 775 G N 0.778 109.591 108.800 0.022 0.000 2.599 775 G HA2 0.118 4.078 3.960 0.000 0.000 0.264 775 G HA3 0.118 4.078 3.960 0.000 0.000 0.264 775 G C -0.024 174.919 174.900 0.072 0.000 1.200 775 G CA -0.150 44.981 45.100 0.052 0.000 0.896 775 G HN 0.861 nan 8.290 nan 0.000 0.536 776 Y N 0.861 121.165 120.300 0.006 0.000 2.097 776 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 776 Y C 2.511 178.421 175.900 0.016 0.000 1.152 776 Y CA 2.599 60.706 58.100 0.011 0.000 1.136 776 Y CB -0.552 37.914 38.460 0.010 0.000 0.975 776 Y HN 0.613 nan 8.280 nan 0.000 0.498 777 N N -0.202 118.250 118.700 -0.414 0.000 2.166 777 N HA -0.169 4.571 4.740 0.000 0.000 0.186 777 N C 2.027 177.380 175.510 -0.262 0.000 1.019 777 N CA 1.185 53.943 53.050 -0.486 0.000 0.856 777 N CB -0.271 38.083 38.487 -0.221 0.000 0.993 777 N HN 0.329 nan 8.380 nan 0.000 0.426 778 R N 0.791 121.212 120.500 -0.133 0.000 2.073 778 R HA -0.050 4.290 4.340 0.000 0.000 0.234 778 R C 2.109 178.376 176.300 -0.057 0.000 1.134 778 R CA 1.373 57.433 56.100 -0.068 0.000 0.952 778 R CB -0.200 30.084 30.300 -0.027 0.000 0.850 778 R HN 0.196 nan 8.270 nan 0.000 0.433 779 A N 0.695 123.480 122.820 -0.058 0.000 1.902 779 A HA -0.116 4.204 4.320 0.000 0.000 0.217 779 A C 2.343 179.898 177.584 -0.048 0.000 1.181 779 A CA 1.736 53.760 52.037 -0.022 0.000 0.623 779 A CB -0.799 18.211 19.000 0.017 0.000 0.818 779 A HN 0.539 nan 8.150 nan 0.000 0.443 780 A N -0.382 122.338 122.820 -0.167 0.000 1.933 780 A HA -0.159 4.161 4.320 0.000 0.000 0.218 780 A C 2.241 179.771 177.584 -0.090 0.000 1.175 780 A CA 1.467 53.404 52.037 -0.166 0.000 0.628 780 A CB -0.472 18.290 19.000 -0.397 0.000 0.814 780 A HN 0.543 nan 8.150 nan 0.000 0.444 781 R N -1.132 119.310 120.500 -0.096 0.000 2.081 781 R HA -0.084 4.256 4.340 0.000 0.000 0.235 781 R C 2.246 178.559 176.300 0.022 0.000 1.131 781 R CA 1.751 57.827 56.100 -0.041 0.000 0.960 781 R CB -0.372 29.902 30.300 -0.043 0.000 0.856 781 R HN 0.554 nan 8.270 nan 0.000 0.436 782 M N 0.017 119.652 119.600 0.058 0.000 2.132 782 M HA -0.129 4.351 4.480 0.000 0.000 0.263 782 M C 2.169 178.566 176.300 0.162 0.000 1.065 782 M CA 1.187 56.588 55.300 0.168 0.000 1.122 782 M CB -0.138 32.559 32.600 0.163 0.000 1.365 782 M HN 0.093 nan 8.290 nan 0.000 0.411 783 I N 0.498 121.117 120.570 0.082 0.000 2.163 783 I HA -0.293 3.877 4.170 0.000 0.000 0.243 783 I C 2.315 178.474 176.117 0.071 0.000 1.085 783 I CA 1.704 63.046 61.300 0.069 0.000 1.347 783 I CB -1.249 36.781 38.000 0.050 0.000 1.044 783 I HN 0.445 nan 8.210 nan 0.000 0.408 784 E N 1.020 121.250 120.200 0.050 0.000 2.058 784 E HA -0.239 4.111 4.350 0.000 0.000 0.194 784 E C 2.291 178.921 176.600 0.051 0.000 0.997 784 E CA 1.671 58.093 56.400 0.036 0.000 0.801 784 E CB 0.025 29.731 29.700 0.010 0.000 0.746 784 E HN 0.436 nan 8.360 nan 0.000 0.450 785 A N 0.857 123.721 122.820 0.074 0.000 1.908 785 A HA -0.201 4.119 4.320 0.000 0.000 0.218 785 A C 2.225 179.907 177.584 0.162 0.000 1.181 785 A CA 1.827 53.904 52.037 0.067 0.000 0.627 785 A CB -0.555 18.441 19.000 -0.007 0.000 0.818 785 A HN 0.338 nan 8.150 nan 0.000 0.445 786 M N -1.102 118.657 119.600 0.264 0.000 2.213 786 M HA -0.166 4.314 4.480 0.000 0.000 0.263 786 M C 2.174 178.535 176.300 0.102 0.000 1.062 786 M CA 1.825 57.247 55.300 0.203 0.000 1.105 786 M CB -0.332 32.335 32.600 0.111 0.000 1.385 786 M HN 0.666 nan 8.290 nan 0.000 0.417 787 E N 0.486 120.730 120.200 0.074 0.000 2.047 787 E HA -0.227 4.123 4.350 0.000 0.000 0.191 787 E C 1.917 178.540 176.600 0.038 0.000 0.987 787 E CA 1.281 57.708 56.400 0.044 0.000 0.799 787 E CB 0.057 29.777 29.700 0.034 0.000 0.752 787 E HN 0.269 nan 8.360 nan 0.000 0.449 788 M N 0.285 119.906 119.600 0.036 0.000 2.296 788 M HA -0.013 4.467 4.480 0.000 0.000 0.265 788 M C 1.763 178.077 176.300 0.023 0.000 1.064 788 M CA 1.327 56.639 55.300 0.020 0.000 1.109 788 M CB 0.036 32.639 32.600 0.004 0.000 1.396 788 M HN 0.205 nan 8.290 nan 0.000 0.430 789 A N -1.444 121.403 122.820 0.045 0.000 2.251 789 A HA 0.487 4.807 4.320 0.000 0.000 0.209 789 A C 1.596 179.209 177.584 0.049 0.000 1.187 789 A CA 0.561 52.630 52.037 0.053 0.000 0.823 789 A CB -1.060 18.001 19.000 0.102 0.000 0.846 789 A HN 0.693 nan 8.150 nan 0.000 0.486 790 G N -1.589 107.235 108.800 0.040 0.000 2.153 790 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 790 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 790 G C 0.849 175.764 174.900 0.026 0.000 0.994 790 G CA 0.537 45.653 45.100 0.028 0.000 0.698 790 G HN 0.623 nan 8.290 nan 0.000 0.521 791 V N -0.539 119.397 119.914 0.037 0.000 2.535 791 V HA 0.216 4.336 4.120 0.000 0.000 0.246 791 V C 1.658 177.755 176.094 0.005 0.000 1.045 791 V CA 1.856 64.169 62.300 0.021 0.000 1.058 791 V CB 0.314 32.155 31.823 0.029 0.000 0.689 791 V HN 1.175 nan 8.190 nan 0.000 0.461 792 V N -2.810 117.113 119.914 0.014 0.000 3.102 792 V HA 0.752 4.872 4.120 0.000 0.000 0.312 792 V C -0.097 176.004 176.094 0.012 0.000 1.135 792 V CA -0.318 61.986 62.300 0.006 0.000 1.022 792 V CB 1.464 33.291 31.823 0.006 0.000 1.056 792 V HN 0.287 nan 8.190 nan 0.000 0.436 793 T N 0.113 114.671 114.554 0.007 0.000 2.828 793 T HA 0.582 4.932 4.350 0.000 0.000 0.290 793 T C -2.422 172.286 174.700 0.014 0.000 1.019 793 T CA -1.333 60.773 62.100 0.009 0.000 1.031 793 T CB 0.730 69.601 68.868 0.005 0.000 1.001 793 T HN 0.748 nan 8.240 nan 0.000 0.531 794 P HA 0.093 nan 4.420 nan 0.000 0.269 794 P C 0.079 177.389 177.300 0.017 0.000 1.217 794 P CA -0.290 62.820 63.100 0.016 0.000 0.783 794 P CB 0.230 31.938 31.700 0.014 0.000 0.898 795 M N 1.916 121.528 119.600 0.020 0.000 2.284 795 M HA -0.024 4.456 4.480 0.000 0.000 0.351 795 M C 0.531 176.841 176.300 0.017 0.000 1.443 795 M CA 0.909 56.222 55.300 0.021 0.000 1.031 795 M CB -0.552 32.064 32.600 0.027 0.000 1.893 795 M HN 0.341 nan 8.290 nan 0.000 0.456 796 N N 0.491 119.200 118.700 0.014 0.000 2.399 796 N HA 0.055 4.795 4.740 0.000 0.000 0.250 796 N C 1.096 176.613 175.510 0.012 0.000 1.272 796 N CA 0.028 53.085 53.050 0.011 0.000 0.928 796 N CB 0.618 39.110 38.487 0.008 0.000 1.158 796 N HN 0.628 nan 8.380 nan 0.000 0.463 797 T N -2.377 112.183 114.554 0.010 0.000 3.051 797 T HA -0.138 4.212 4.350 0.000 0.000 0.269 797 T C 0.881 175.587 174.700 0.009 0.000 1.127 797 T CA 1.116 63.221 62.100 0.009 0.000 1.107 797 T CB -0.533 68.340 68.868 0.007 0.000 0.898 797 T HN 0.671 nan 8.240 nan 0.000 0.517 798 N N 0.449 119.154 118.700 0.008 0.000 2.299 798 N HA 0.395 5.135 4.740 0.000 0.000 0.187 798 N C 1.448 176.964 175.510 0.009 0.000 1.099 798 N CA 0.539 53.594 53.050 0.008 0.000 0.867 798 N CB 0.133 38.624 38.487 0.006 0.000 0.974 798 N HN 0.497 nan 8.380 nan 0.000 0.477 799 G N -0.351 108.456 108.800 0.012 0.000 2.541 799 G HA2 -0.248 3.712 3.960 0.000 0.000 0.201 799 G HA3 -0.248 3.712 3.960 0.000 0.000 0.201 799 G C 0.236 175.147 174.900 0.018 0.000 1.026 799 G CA 0.025 45.135 45.100 0.016 0.000 0.687 799 G HN 0.722 nan 8.290 nan 0.000 0.492 800 S N 0.471 116.179 115.700 0.014 0.000 2.596 800 S HA 0.740 5.210 4.470 0.000 0.000 0.260 800 S C 0.153 174.761 174.600 0.013 0.000 1.336 800 S CA 0.239 58.447 58.200 0.013 0.000 0.993 800 S CB 1.872 65.076 63.200 0.008 0.000 0.923 800 S HN 0.703 nan 8.310 nan 0.000 0.567 801 R N 0.174 120.681 120.500 0.011 0.000 2.698 801 R HA 0.512 4.852 4.340 0.000 0.000 0.275 801 R C -1.431 174.868 176.300 -0.001 0.000 1.001 801 R CA -0.638 55.467 56.100 0.008 0.000 0.896 801 R CB 1.916 32.224 30.300 0.014 0.000 1.218 801 R HN 0.742 nan 8.270 nan 0.000 0.462 802 E N 0.390 120.587 120.200 -0.005 0.000 2.299 802 E HA 0.363 4.713 4.350 0.000 0.000 0.265 802 E C -1.119 175.469 176.600 -0.019 0.000 0.911 802 E CA -0.814 55.578 56.400 -0.014 0.000 0.789 802 E CB 2.270 31.963 29.700 -0.012 0.000 1.246 802 E HN 0.115 nan 8.360 nan 0.000 0.427 803 V N 3.180 123.075 119.914 -0.032 0.000 2.498 803 V HA 0.164 4.284 4.120 0.000 0.000 0.279 803 V C 0.819 176.897 176.094 -0.028 0.000 1.048 803 V CA 0.112 62.389 62.300 -0.038 0.000 0.967 803 V CB 0.713 32.498 31.823 -0.063 0.000 0.988 803 V HN 0.677 nan 8.190 nan 0.000 0.473 804 I N 2.970 123.528 120.570 -0.020 0.000 2.729 804 I HA 0.187 4.357 4.170 0.000 0.000 0.256 804 I C 1.534 177.641 176.117 -0.016 0.000 1.115 804 I CA 0.552 61.844 61.300 -0.013 0.000 1.446 804 I CB -0.027 37.971 38.000 -0.004 0.000 1.176 804 I HN 0.666 nan 8.210 nan 0.000 0.446 805 A N 2.736 125.546 122.820 -0.017 0.000 2.407 805 A HA 0.353 4.673 4.320 0.000 0.000 0.248 805 A C -2.169 175.400 177.584 -0.025 0.000 1.082 805 A CA -0.907 51.120 52.037 -0.017 0.000 0.785 805 A CB -0.671 18.320 19.000 -0.015 0.000 1.020 805 A HN 0.036 nan 8.150 nan 0.000 0.489 806 P HA 0.383 nan 4.420 nan 0.000 0.274 806 P C 0.012 177.293 177.300 -0.031 0.000 1.256 806 P CA -0.111 62.975 63.100 -0.025 0.000 0.795 806 P CB 0.486 32.176 31.700 -0.017 0.000 1.038 807 A N 0.774 123.573 122.820 -0.034 0.000 2.492 807 A HA 0.587 4.907 4.320 0.000 0.000 0.236 807 A C -1.490 176.078 177.584 -0.027 0.000 1.078 807 A CA 0.403 52.418 52.037 -0.038 0.000 0.773 807 A CB -1.687 17.291 19.000 -0.037 0.000 1.023 807 A HN 0.843 nan 8.150 nan 0.000 0.504 808 P HA 0.000 nan 4.420 nan 0.000 0.216 808 P CA 0.000 nan 63.100 nan 0.000 0.800 808 P CB 0.000 nan 31.700 nan 0.000 0.726