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_F DATA FIRST_RESID 745 DATA SEQUENCE EDDPLYDEAV RFVTESRRAS ISAVQRKLKI GYNRAARMIE AMEMAGVVTP DATA SEQUENCE MNTNGSREVI APAP 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 0.000 176.436 176.600 -0.273 0.000 1.382 745 E CA 0.000 56.096 56.400 -0.507 0.000 0.976 745 E CB 0.000 29.494 29.700 -0.343 0.000 0.812 746 D N 0.269 120.585 120.400 -0.140 0.000 2.371 746 D HA -0.061 4.580 4.640 0.001 0.000 0.234 746 D C -0.221 176.066 176.300 -0.022 0.000 1.049 746 D CA 0.141 54.102 54.000 -0.065 0.000 0.907 746 D CB -0.066 40.705 40.800 -0.048 0.000 0.891 746 D HN 0.381 nan 8.370 nan 0.000 0.531 747 D N 1.586 121.981 120.400 -0.007 0.000 2.383 747 D HA 0.008 4.648 4.640 0.001 0.000 0.252 747 D C -1.191 175.152 176.300 0.072 0.000 1.166 747 D CA -1.599 52.423 54.000 0.038 0.000 0.879 747 D CB 1.752 42.590 40.800 0.062 0.000 1.164 747 D HN 0.005 nan 8.370 nan 0.000 0.462 748 P HA -0.109 nan 4.420 nan 0.000 0.221 748 P C 1.276 178.614 177.300 0.062 0.000 1.145 748 P CA 0.713 63.843 63.100 0.049 0.000 0.795 748 P CB 0.339 32.055 31.700 0.028 0.000 0.775 749 L N -2.597 118.667 121.223 0.068 0.000 2.611 749 L HA 0.090 4.430 4.340 0.001 0.000 0.229 749 L C 2.402 179.322 176.870 0.082 0.000 1.137 749 L CA -0.121 54.752 54.840 0.055 0.000 0.901 749 L CB -0.694 41.383 42.059 0.029 0.000 1.098 749 L HN -0.117 nan 8.230 nan 0.000 0.456 750 Y N 1.374 121.677 120.300 0.006 0.000 2.114 750 Y HA -0.297 4.253 4.550 0.001 0.000 0.284 750 Y C 2.187 178.098 175.900 0.019 0.000 1.143 750 Y CA 1.860 59.967 58.100 0.010 0.000 1.135 750 Y CB 0.219 38.682 38.460 0.004 0.000 0.980 750 Y HN 0.220 nan 8.280 nan 0.000 0.499 751 D N 0.002 120.410 120.400 0.013 0.000 2.149 751 D HA -0.193 4.447 4.640 0.001 0.000 0.198 751 D C 2.007 178.251 176.300 -0.092 0.000 0.990 751 D CA 1.658 55.619 54.000 -0.064 0.000 0.839 751 D CB -0.278 40.543 40.800 0.034 0.000 0.948 751 D HN 0.496 nan 8.370 nan 0.000 0.460 752 E N 0.713 120.886 120.200 -0.044 0.000 2.072 752 E HA -0.050 4.300 4.350 0.001 0.000 0.191 752 E C 1.861 178.456 176.600 -0.008 0.000 0.985 752 E CA 1.357 57.747 56.400 -0.017 0.000 0.801 752 E CB -0.259 29.438 29.700 -0.005 0.000 0.750 752 E HN 0.132 nan 8.360 nan 0.000 0.452 753 A N 0.215 123.004 122.820 -0.052 0.000 1.898 753 A HA -0.106 4.215 4.320 0.001 0.000 0.216 753 A C 2.485 180.035 177.584 -0.056 0.000 1.181 753 A CA 1.567 53.598 52.037 -0.009 0.000 0.620 753 A CB -0.786 18.190 19.000 -0.041 0.000 0.819 753 A HN 0.201 nan 8.150 nan 0.000 0.442 754 V N 0.056 119.813 119.914 -0.261 0.000 2.343 754 V HA -0.244 3.877 4.120 0.001 0.000 0.247 754 V C 2.677 178.697 176.094 -0.123 0.000 1.051 754 V CA 2.366 64.508 62.300 -0.262 0.000 1.036 754 V CB -0.826 30.748 31.823 -0.416 0.000 0.654 754 V HN 0.610 nan 8.190 nan 0.000 0.451 755 R N 0.099 120.557 120.500 -0.071 0.000 2.081 755 R HA -0.158 4.182 4.340 0.001 0.000 0.235 755 R C 2.058 178.370 176.300 0.020 0.000 1.131 755 R CA 1.838 57.926 56.100 -0.020 0.000 0.960 755 R CB -0.940 29.363 30.300 0.005 0.000 0.856 755 R HN 0.475 nan 8.270 nan 0.000 0.436 756 F N 0.039 119.948 119.950 -0.069 0.000 2.075 756 F HA -0.142 4.385 4.527 0.000 0.000 0.297 756 F C 1.886 177.657 175.800 -0.047 0.000 1.113 756 F CA 1.639 59.608 58.000 -0.050 0.000 1.218 756 F CB -0.784 38.188 39.000 -0.046 0.000 0.984 756 F HN -0.132 nan 8.300 nan 0.000 0.472 757 V N 0.739 120.449 119.914 -0.341 0.000 2.324 757 V HA -0.364 3.756 4.120 0.001 0.000 0.250 757 V C 2.607 178.519 176.094 -0.305 0.000 1.060 757 V CA 2.659 64.719 62.300 -0.401 0.000 1.042 757 V CB -1.456 30.266 31.823 -0.169 0.000 0.650 757 V HN 0.680 nan 8.190 nan 0.000 0.450 758 T N -2.958 111.480 114.554 -0.193 0.000 2.985 758 T HA -0.072 4.279 4.350 0.001 0.000 0.266 758 T C 1.609 176.229 174.700 -0.132 0.000 1.076 758 T CA 1.239 63.257 62.100 -0.135 0.000 1.135 758 T CB -0.123 68.692 68.868 -0.088 0.000 0.890 758 T HN 0.556 nan 8.240 nan 0.000 0.480 759 E N 1.251 121.363 120.200 -0.146 0.000 2.190 759 E HA -0.008 4.342 4.350 0.001 0.000 0.191 759 E C 2.442 178.953 176.600 -0.148 0.000 0.978 759 E CA 0.951 57.288 56.400 -0.106 0.000 0.839 759 E CB 0.127 29.801 29.700 -0.043 0.000 0.787 759 E HN 0.727 nan 8.360 nan 0.000 0.473 760 S N -0.060 115.459 115.700 -0.302 0.000 2.446 760 S HA -0.017 4.453 4.470 0.001 0.000 0.225 760 S C 1.029 175.481 174.600 -0.247 0.000 1.016 760 S CA -0.006 57.998 58.200 -0.326 0.000 0.943 760 S CB 0.252 63.015 63.200 -0.729 0.000 0.786 760 S HN 0.071 nan 8.310 nan 0.000 0.508 761 R N 0.225 120.574 120.500 -0.253 0.000 3.994 761 R HA -0.104 4.236 4.340 0.001 0.000 0.403 761 R C -0.779 175.417 176.300 -0.174 0.000 1.126 761 R CA 0.924 56.921 56.100 -0.172 0.000 1.143 761 R CB -2.452 27.784 30.300 -0.106 0.000 1.695 761 R HN 0.607 nan 8.270 nan 0.000 0.555 762 R N 0.443 120.781 120.500 -0.269 0.000 2.221 762 R HA 0.512 4.853 4.340 0.001 0.000 0.327 762 R C 0.873 177.067 176.300 -0.176 0.000 1.033 762 R CA 0.548 56.532 56.100 -0.193 0.000 0.887 762 R CB 1.186 31.381 30.300 -0.175 0.000 1.057 762 R HN 0.205 nan 8.270 nan 0.000 0.455 763 A N 1.856 124.630 122.820 -0.077 0.000 2.535 763 A HA 0.076 4.396 4.320 0.001 0.000 0.273 763 A C 0.505 178.095 177.584 0.010 0.000 1.267 763 A CA -0.314 51.698 52.037 -0.042 0.000 0.940 763 A CB 0.308 19.287 19.000 -0.036 0.000 1.101 763 A HN 0.659 nan 8.150 nan 0.000 0.521 764 S N -0.617 115.104 115.700 0.035 0.000 2.586 764 S HA 0.494 4.965 4.470 0.001 0.000 0.274 764 S C 1.044 175.700 174.600 0.093 0.000 1.281 764 S CA -0.511 57.727 58.200 0.064 0.000 1.035 764 S CB 0.548 63.787 63.200 0.065 0.000 0.962 764 S HN 0.240 nan 8.310 nan 0.000 0.512 765 I N 2.189 122.815 120.570 0.093 0.000 2.208 765 I HA -0.178 3.992 4.170 0.001 0.000 0.245 765 I C 2.933 179.118 176.117 0.114 0.000 1.097 765 I CA 1.578 62.936 61.300 0.096 0.000 1.363 765 I CB -0.667 37.404 38.000 0.118 0.000 1.051 765 I HN 0.865 nan 8.210 nan 0.000 0.413 766 S N 0.572 116.344 115.700 0.120 0.000 2.365 766 S HA -0.270 4.200 4.470 0.001 0.000 0.225 766 S C 2.248 176.907 174.600 0.099 0.000 1.039 766 S CA 1.698 59.960 58.200 0.104 0.000 1.033 766 S CB -0.328 62.923 63.200 0.085 0.000 0.887 766 S HN 0.488 nan 8.310 nan 0.000 0.447 767 A N 0.645 123.548 122.820 0.138 0.000 1.908 767 A HA -0.028 4.292 4.320 0.001 0.000 0.218 767 A C 2.365 180.073 177.584 0.206 0.000 1.181 767 A CA 1.875 54.041 52.037 0.215 0.000 0.627 767 A CB -1.062 18.125 19.000 0.313 0.000 0.818 767 A HN 0.475 nan 8.150 nan 0.000 0.445 768 V N -0.088 119.963 119.914 0.229 0.000 2.343 768 V HA -0.327 3.793 4.120 0.001 0.000 0.247 768 V C 2.641 178.714 176.094 -0.035 0.000 1.051 768 V CA 2.258 64.619 62.300 0.102 0.000 1.036 768 V CB -0.940 30.968 31.823 0.142 0.000 0.654 768 V HN 0.640 nan 8.190 nan 0.000 0.451 769 Q N -0.443 119.364 119.800 0.013 0.000 2.096 769 Q HA -0.263 4.077 4.340 0.001 0.000 0.204 769 Q C 2.500 178.477 176.000 -0.039 0.000 0.982 769 Q CA 1.967 57.770 55.803 -0.000 0.000 0.850 769 Q CB -0.270 28.495 28.738 0.045 0.000 0.901 769 Q HN 0.544 nan 8.270 nan 0.000 0.422 770 R N 0.837 121.312 120.500 -0.042 0.000 2.066 770 R HA -0.179 4.161 4.340 0.001 0.000 0.232 770 R C 2.175 178.385 176.300 -0.149 0.000 1.131 770 R CA 1.598 57.659 56.100 -0.065 0.000 0.955 770 R CB 0.023 30.305 30.300 -0.030 0.000 0.851 770 R HN -0.083 nan 8.270 nan 0.000 0.432 771 K N 0.633 120.855 120.400 -0.296 0.000 2.025 771 K HA -0.061 4.260 4.320 0.001 0.000 0.207 771 K C 1.658 178.077 176.600 -0.301 0.000 1.049 771 K CA 1.573 57.575 56.287 -0.475 0.000 0.933 771 K CB -0.100 31.685 32.500 -1.192 0.000 0.714 771 K HN 0.276 nan 8.250 nan 0.000 0.438 772 L N 0.473 121.557 121.223 -0.232 0.000 2.640 772 L HA 0.191 4.531 4.340 0.001 0.000 0.230 772 L C -0.230 176.590 176.870 -0.084 0.000 1.123 772 L CA -0.197 54.557 54.840 -0.143 0.000 0.900 772 L CB 0.032 42.024 42.059 -0.112 0.000 1.146 772 L HN 0.136 nan 8.230 nan 0.000 0.484 773 K N 1.834 122.188 120.400 -0.076 0.000 3.257 773 K HA -0.178 4.143 4.320 0.001 0.000 0.270 773 K C -0.385 176.200 176.600 -0.025 0.000 0.984 773 K CA 0.772 57.033 56.287 -0.043 0.000 0.739 773 K CB -2.052 30.425 32.500 -0.038 0.000 1.351 773 K HN 0.539 nan 8.250 nan 0.000 0.463 774 I N -3.917 116.641 120.570 -0.020 0.000 3.002 774 I HA 0.713 4.884 4.170 0.001 0.000 0.310 774 I C 0.721 176.846 176.117 0.013 0.000 1.087 774 I CA -1.148 60.148 61.300 -0.006 0.000 1.017 774 I CB 2.082 40.075 38.000 -0.011 0.000 1.226 774 I HN -0.005 nan 8.210 nan 0.000 0.443 775 G N 0.676 109.490 108.800 0.022 0.000 2.562 775 G HA2 0.169 4.130 3.960 0.001 0.000 0.275 775 G HA3 0.169 4.130 3.960 0.001 0.000 0.275 775 G C -0.040 174.903 174.900 0.071 0.000 1.196 775 G CA -0.279 44.855 45.100 0.056 0.000 0.908 775 G HN 0.840 nan 8.290 nan 0.000 0.524 776 Y N 0.997 121.303 120.300 0.010 0.000 2.081 776 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 776 Y C 2.687 178.598 175.900 0.018 0.000 1.163 776 Y CA 2.802 60.911 58.100 0.015 0.000 1.135 776 Y CB -0.434 38.033 38.460 0.013 0.000 0.970 776 Y HN 0.630 nan 8.280 nan 0.000 0.498 777 N N 0.148 118.762 118.700 -0.144 0.000 2.069 777 N HA -0.253 4.487 4.740 0.001 0.000 0.191 777 N C 2.180 177.567 175.510 -0.204 0.000 1.031 777 N CA 1.987 54.902 53.050 -0.225 0.000 0.852 777 N CB -0.450 38.021 38.487 -0.027 0.000 1.018 777 N HN 0.428 nan 8.380 nan 0.000 0.423 778 R N -0.423 120.015 120.500 -0.103 0.000 2.073 778 R HA -0.041 4.299 4.340 0.001 0.000 0.234 778 R C 2.014 178.273 176.300 -0.068 0.000 1.134 778 R CA 1.440 57.503 56.100 -0.062 0.000 0.952 778 R CB -0.397 29.889 30.300 -0.023 0.000 0.850 778 R HN 0.349 nan 8.270 nan 0.000 0.433 779 A N 0.510 123.278 122.820 -0.088 0.000 1.898 779 A HA -0.040 4.280 4.320 0.001 0.000 0.216 779 A C 2.309 179.829 177.584 -0.107 0.000 1.181 779 A CA 1.469 53.469 52.037 -0.062 0.000 0.620 779 A CB -0.659 18.323 19.000 -0.030 0.000 0.819 779 A HN 0.515 nan 8.150 nan 0.000 0.442 780 A N -0.315 122.341 122.820 -0.273 0.000 1.933 780 A HA -0.156 4.165 4.320 0.001 0.000 0.218 780 A C 2.213 179.708 177.584 -0.148 0.000 1.175 780 A CA 1.466 53.322 52.037 -0.300 0.000 0.628 780 A CB -0.416 18.175 19.000 -0.682 0.000 0.814 780 A HN 0.391 nan 8.150 nan 0.000 0.444 781 R N -0.416 120.006 120.500 -0.131 0.000 2.075 781 R HA -0.058 4.283 4.340 0.001 0.000 0.232 781 R C 2.152 178.455 176.300 0.005 0.000 1.126 781 R CA 1.698 57.763 56.100 -0.058 0.000 0.963 781 R CB -0.844 29.423 30.300 -0.055 0.000 0.858 781 R HN 0.723 nan 8.270 nan 0.000 0.435 782 M N 0.071 119.698 119.600 0.045 0.000 2.117 782 M HA -0.104 4.376 4.480 0.001 0.000 0.262 782 M C 2.137 178.533 176.300 0.161 0.000 1.065 782 M CA 1.434 56.836 55.300 0.170 0.000 1.114 782 M CB -0.394 32.318 32.600 0.187 0.000 1.361 782 M HN -0.059 nan 8.290 nan 0.000 0.408 783 I N 0.644 121.256 120.570 0.070 0.000 2.226 783 I HA -0.228 3.942 4.170 0.001 0.000 0.245 783 I C 2.470 178.620 176.117 0.056 0.000 1.100 783 I CA 1.662 62.995 61.300 0.055 0.000 1.374 783 I CB -1.176 36.841 38.000 0.029 0.000 1.057 783 I HN 0.337 nan 8.210 nan 0.000 0.413 784 E N 1.468 121.688 120.200 0.033 0.000 2.085 784 E HA -0.182 4.168 4.350 0.001 0.000 0.194 784 E C 2.206 178.830 176.600 0.039 0.000 0.994 784 E CA 1.859 58.273 56.400 0.024 0.000 0.801 784 E CB -0.199 29.501 29.700 0.000 0.000 0.743 784 E HN 0.395 nan 8.360 nan 0.000 0.453 785 A N 0.117 122.971 122.820 0.057 0.000 1.933 785 A HA -0.167 4.154 4.320 0.001 0.000 0.218 785 A C 2.299 179.967 177.584 0.141 0.000 1.175 785 A CA 1.823 53.889 52.037 0.048 0.000 0.628 785 A CB -0.535 18.434 19.000 -0.051 0.000 0.814 785 A HN 0.354 nan 8.150 nan 0.000 0.444 786 M N -1.143 118.587 119.600 0.217 0.000 2.132 786 M HA -0.151 4.329 4.480 0.001 0.000 0.263 786 M C 2.203 178.555 176.300 0.087 0.000 1.065 786 M CA 1.833 57.236 55.300 0.173 0.000 1.122 786 M CB -0.382 32.276 32.600 0.096 0.000 1.365 786 M HN 0.627 nan 8.290 nan 0.000 0.411 787 E N 0.638 120.874 120.200 0.061 0.000 2.038 787 E HA -0.221 4.129 4.350 0.001 0.000 0.195 787 E C 2.026 178.646 176.600 0.033 0.000 1.000 787 E CA 1.337 57.759 56.400 0.037 0.000 0.803 787 E CB 0.121 29.838 29.700 0.029 0.000 0.750 787 E HN 0.353 nan 8.360 nan 0.000 0.448 788 M N 0.040 119.659 119.600 0.032 0.000 2.213 788 M HA -0.093 4.387 4.480 0.001 0.000 0.263 788 M C 2.215 178.529 176.300 0.023 0.000 1.062 788 M CA 1.255 56.567 55.300 0.019 0.000 1.105 788 M CB -0.778 31.825 32.600 0.006 0.000 1.385 788 M HN 0.193 nan 8.290 nan 0.000 0.417 789 A N -0.875 121.971 122.820 0.043 0.000 2.218 789 A HA 0.404 4.725 4.320 0.001 0.000 0.209 789 A C 1.640 179.249 177.584 0.042 0.000 1.168 789 A CA 0.915 52.982 52.037 0.049 0.000 0.804 789 A CB -0.617 18.439 19.000 0.094 0.000 0.834 789 A HN 0.628 nan 8.150 nan 0.000 0.482 790 G N -1.648 107.173 108.800 0.035 0.000 2.137 790 G HA2 -0.245 3.715 3.960 0.001 0.000 0.237 790 G HA3 -0.245 3.715 3.960 0.001 0.000 0.237 790 G C 0.801 175.712 174.900 0.020 0.000 1.002 790 G CA 0.447 45.560 45.100 0.023 0.000 0.702 790 G HN 0.589 nan 8.290 nan 0.000 0.515 791 V N -0.525 119.405 119.914 0.028 0.000 2.488 791 V HA 0.191 4.312 4.120 0.001 0.000 0.246 791 V C 1.690 177.782 176.094 -0.003 0.000 1.046 791 V CA 1.917 64.223 62.300 0.011 0.000 1.053 791 V CB 0.292 32.123 31.823 0.015 0.000 0.679 791 V HN 1.162 nan 8.190 nan 0.000 0.458 792 V N -2.826 117.091 119.914 0.005 0.000 3.074 792 V HA 0.735 4.855 4.120 0.001 0.000 0.314 792 V C -0.048 176.049 176.094 0.005 0.000 1.117 792 V CA -0.382 61.917 62.300 -0.002 0.000 1.014 792 V CB 1.368 33.190 31.823 -0.002 0.000 1.057 792 V HN 0.292 nan 8.190 nan 0.000 0.438 793 T N 0.374 114.928 114.554 0.001 0.000 2.828 793 T HA 0.518 4.868 4.350 0.001 0.000 0.290 793 T C -2.256 172.450 174.700 0.009 0.000 1.019 793 T CA -1.214 60.888 62.100 0.004 0.000 1.031 793 T CB 0.732 69.601 68.868 0.001 0.000 1.001 793 T HN 0.817 nan 8.240 nan 0.000 0.531 794 P HA 0.095 nan 4.420 nan 0.000 0.271 794 P C -0.060 177.248 177.300 0.014 0.000 1.233 794 P CA -0.515 62.593 63.100 0.014 0.000 0.789 794 P CB 0.358 32.065 31.700 0.012 0.000 0.951 795 M N 2.189 121.801 119.600 0.019 0.000 2.239 795 M HA 0.023 4.503 4.480 0.001 0.000 0.348 795 M C 1.309 177.618 176.300 0.016 0.000 1.239 795 M CA 0.270 55.582 55.300 0.020 0.000 1.114 795 M CB -0.062 32.554 32.600 0.027 0.000 1.641 795 M HN 0.366 nan 8.290 nan 0.000 0.453 796 N N 1.662 120.370 118.700 0.013 0.000 2.366 796 N HA 0.136 4.877 4.740 0.001 0.000 0.277 796 N C 0.745 176.262 175.510 0.012 0.000 1.275 796 N CA 0.123 53.180 53.050 0.011 0.000 0.964 796 N CB 0.153 38.644 38.487 0.008 0.000 1.167 796 N HN 0.731 nan 8.380 nan 0.000 0.568 797 T N -1.228 113.332 114.554 0.010 0.000 2.665 797 T HA -0.284 4.067 4.350 0.001 0.000 0.268 797 T C 1.350 176.056 174.700 0.011 0.000 1.035 797 T CA 1.988 64.094 62.100 0.010 0.000 1.151 797 T CB -0.951 67.922 68.868 0.007 0.000 0.862 797 T HN 0.763 nan 8.240 nan 0.000 0.438 798 N N 1.568 120.274 118.700 0.010 0.000 2.521 798 N HA 0.268 5.008 4.740 0.001 0.000 0.188 798 N C 1.503 177.022 175.510 0.014 0.000 1.146 798 N CA 0.844 53.900 53.050 0.010 0.000 0.893 798 N CB -0.489 38.003 38.487 0.008 0.000 0.975 798 N HN 0.803 nan 8.380 nan 0.000 0.451 799 G N -0.986 107.824 108.800 0.018 0.000 2.179 799 G HA2 -0.278 3.683 3.960 0.001 0.000 0.220 799 G HA3 -0.278 3.683 3.960 0.001 0.000 0.220 799 G C 0.089 175.005 174.900 0.026 0.000 0.990 799 G CA 0.209 45.324 45.100 0.025 0.000 0.646 799 G HN 0.815 nan 8.290 nan 0.000 0.517 800 S N -0.261 115.450 115.700 0.018 0.000 2.603 800 S HA 0.824 5.295 4.470 0.001 0.000 0.268 800 S C 0.202 174.809 174.600 0.013 0.000 1.317 800 S CA -0.183 58.026 58.200 0.015 0.000 1.012 800 S CB 2.114 65.319 63.200 0.010 0.000 0.926 800 S HN 0.624 nan 8.310 nan 0.000 0.539 801 R N 0.204 120.710 120.500 0.009 0.000 2.867 801 R HA 0.559 4.899 4.340 0.001 0.000 0.268 801 R C -1.082 175.214 176.300 -0.007 0.000 1.014 801 R CA -0.889 55.214 56.100 0.004 0.000 0.946 801 R CB 1.460 31.765 30.300 0.008 0.000 1.208 801 R HN 0.664 nan 8.270 nan 0.000 0.477 802 E N 1.009 121.203 120.200 -0.010 0.000 2.256 802 E HA 0.280 4.630 4.350 0.001 0.000 0.267 802 E C -0.720 175.864 176.600 -0.026 0.000 0.892 802 E CA -0.895 55.493 56.400 -0.020 0.000 0.775 802 E CB 2.240 31.931 29.700 -0.015 0.000 1.207 802 E HN 0.165 nan 8.360 nan 0.000 0.420 803 V N 3.388 123.278 119.914 -0.040 0.000 2.555 803 V HA 0.118 4.238 4.120 0.001 0.000 0.286 803 V C 1.464 177.538 176.094 -0.034 0.000 1.044 803 V CA 0.188 62.460 62.300 -0.046 0.000 1.026 803 V CB 0.400 32.179 31.823 -0.073 0.000 0.981 803 V HN 0.646 nan 8.190 nan 0.000 0.480 804 I N 3.050 123.605 120.570 -0.026 0.000 2.729 804 I HA 0.176 4.346 4.170 0.001 0.000 0.256 804 I C 1.619 177.723 176.117 -0.020 0.000 1.115 804 I CA 0.552 61.841 61.300 -0.018 0.000 1.446 804 I CB -0.109 37.886 38.000 -0.009 0.000 1.176 804 I HN 0.681 nan 8.210 nan 0.000 0.446 805 A N 3.250 126.057 122.820 -0.022 0.000 2.531 805 A HA 0.199 4.519 4.320 0.001 0.000 0.236 805 A C -2.100 175.466 177.584 -0.029 0.000 1.062 805 A CA -0.754 51.270 52.037 -0.022 0.000 0.760 805 A CB -0.855 18.131 19.000 -0.024 0.000 0.995 805 A HN 0.086 nan 8.150 nan 0.000 0.501 806 P HA 0.298 nan 4.420 nan 0.000 0.272 806 P C -0.210 177.070 177.300 -0.033 0.000 1.240 806 P CA -0.045 63.039 63.100 -0.026 0.000 0.791 806 P CB 0.540 32.229 31.700 -0.018 0.000 0.978 807 A N 1.636 124.435 122.820 -0.035 0.000 2.492 807 A HA 0.604 4.924 4.320 0.001 0.000 0.254 807 A C -1.233 176.336 177.584 -0.026 0.000 1.091 807 A CA 0.228 52.243 52.037 -0.037 0.000 0.768 807 A CB -1.598 17.380 19.000 -0.036 0.000 1.028 807 A HN 0.854 nan 8.150 nan 0.000 0.498 808 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