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 2rbl_1_B DATA FIRST_RESID 803 DATA SEQUENCE LDAPSQIEVK DVTDTTALIT WSMQLSQLEG IELTYGIKDV PGDRTTIDLT DATA SEQUENCE EDENQYSIGN LKPDTEYEVS LISRRGDMSS NPAKETFTT 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 803 L HA 0.000 nan 4.340 nan 0.000 0.249 803 L C 0.000 176.865 176.870 -0.008 0.000 1.165 803 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 803 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 804 D N 1.446 121.843 120.400 -0.005 0.000 2.177 804 D HA 0.561 5.186 4.640 -0.025 0.000 0.247 804 D C 0.011 176.304 176.300 -0.011 0.000 1.063 804 D CA 0.392 54.389 54.000 -0.004 0.000 0.867 804 D CB 1.895 42.698 40.800 0.005 0.000 1.168 804 D HN 0.304 nan 8.370 nan 0.000 0.445 805 A N 3.176 125.986 122.820 -0.016 0.000 2.466 805 A HA 0.378 4.683 4.320 -0.025 0.000 0.238 805 A C -2.075 175.497 177.584 -0.021 0.000 1.074 805 A CA -0.745 51.273 52.037 -0.031 0.000 0.774 805 A CB -0.440 18.543 19.000 -0.030 0.000 1.015 805 A HN 0.342 nan 8.150 nan 0.000 0.498 806 P HA 0.222 nan 4.420 nan 0.000 0.269 806 P C -0.149 177.179 177.300 0.047 0.000 1.215 806 P CA -0.000 63.098 63.100 -0.003 0.000 0.780 806 P CB 0.709 32.328 31.700 -0.134 0.000 0.898 807 S N 0.323 116.084 115.700 0.103 0.000 2.689 807 S HA 0.535 4.989 4.470 -0.025 0.000 0.306 807 S C -0.007 174.664 174.600 0.118 0.000 1.104 807 S CA -0.382 57.869 58.200 0.085 0.000 0.973 807 S CB 1.542 64.782 63.200 0.067 0.000 1.121 807 S HN 0.592 nan 8.310 nan 0.000 0.523 808 Q N -0.412 119.436 119.800 0.082 0.000 1.436 808 Q HA -0.230 4.094 4.340 -0.025 0.000 0.307 808 Q C -0.867 175.189 176.000 0.095 0.000 0.896 808 Q CA 1.130 56.978 55.803 0.076 0.000 0.875 808 Q CB -1.406 27.375 28.738 0.072 0.000 3.286 808 Q HN 1.097 nan 8.270 nan 0.000 0.550 809 I N 0.910 121.556 120.570 0.125 0.000 6.818 809 I HA -0.117 4.038 4.170 -0.025 0.000 0.291 809 I C -0.817 175.362 176.117 0.103 0.000 1.831 809 I CA 0.644 62.039 61.300 0.158 0.000 2.037 809 I CB -0.251 37.824 38.000 0.126 0.000 3.549 809 I HN 0.550 nan 8.210 nan 0.000 0.169 810 E N 6.099 126.363 120.200 0.107 0.000 2.381 810 E HA 0.636 4.970 4.350 -0.025 0.000 0.286 810 E C -1.779 174.864 176.600 0.071 0.000 0.960 810 E CA -0.719 55.721 56.400 0.067 0.000 0.793 810 E CB 2.320 32.045 29.700 0.042 0.000 1.225 810 E HN 0.249 nan 8.360 nan 0.000 0.420 811 V N 3.960 123.908 119.914 0.056 0.000 2.472 811 V HA 0.532 4.636 4.120 -0.025 0.000 0.290 811 V C -0.059 176.054 176.094 0.031 0.000 1.037 811 V CA -0.372 61.959 62.300 0.051 0.000 0.908 811 V CB 1.585 33.437 31.823 0.048 0.000 0.985 811 V HN 0.586 nan 8.190 nan 0.000 0.454 812 K N 1.656 122.070 120.400 0.023 0.000 2.480 812 K HA 0.394 4.699 4.320 -0.025 0.000 0.258 812 K C -0.761 175.845 176.600 0.010 0.000 0.990 812 K CA -0.877 55.417 56.287 0.011 0.000 0.857 812 K CB 1.711 34.211 32.500 -0.000 0.000 1.384 812 K HN 0.689 nan 8.250 nan 0.000 0.446 813 D N 0.599 121.002 120.400 0.005 0.000 2.708 813 D HA -0.134 4.491 4.640 -0.025 0.000 0.236 813 D C -0.411 175.894 176.300 0.008 0.000 1.146 813 D CA 0.668 54.671 54.000 0.005 0.000 0.662 813 D CB -1.221 39.580 40.800 0.001 0.000 1.059 813 D HN 0.121 nan 8.370 nan 0.000 0.428 814 V N 1.364 121.285 119.914 0.010 0.000 2.364 814 V HA 0.098 4.203 4.120 -0.025 0.000 0.252 814 V C 1.707 177.806 176.094 0.009 0.000 1.075 814 V CA 0.733 63.040 62.300 0.012 0.000 1.033 814 V CB 0.632 32.463 31.823 0.013 0.000 1.116 814 V HN 0.390 nan 8.190 nan 0.000 0.488 815 T N 1.314 115.873 114.554 0.009 0.000 3.440 815 T HA 0.132 4.466 4.350 -0.025 0.000 0.308 815 T C 1.204 175.908 174.700 0.007 0.000 1.249 815 T CA 0.399 62.503 62.100 0.007 0.000 0.903 815 T CB 0.469 69.340 68.868 0.006 0.000 2.240 815 T HN 0.557 nan 8.240 nan 0.000 0.546 816 D N 0.200 120.604 120.400 0.006 0.000 2.162 816 D HA -0.045 4.580 4.640 -0.025 0.000 0.205 816 D C 1.949 178.253 176.300 0.007 0.000 0.964 816 D CA 1.797 55.801 54.000 0.006 0.000 0.847 816 D CB -0.987 39.816 40.800 0.005 0.000 0.988 816 D HN 0.702 nan 8.370 nan 0.000 0.480 817 T N -2.878 111.680 114.554 0.007 0.000 3.044 817 T HA 0.259 4.594 4.350 -0.025 0.000 0.260 817 T C 0.713 175.418 174.700 0.010 0.000 1.019 817 T CA 0.238 62.343 62.100 0.008 0.000 0.921 817 T CB 0.063 68.935 68.868 0.006 0.000 1.053 817 T HN 0.309 nan 8.240 nan 0.000 0.533 818 T N -1.043 113.517 114.554 0.010 0.000 2.654 818 T HA 0.863 5.198 4.350 -0.025 0.000 0.289 818 T C -1.129 173.580 174.700 0.015 0.000 1.062 818 T CA -0.593 61.515 62.100 0.013 0.000 1.041 818 T CB 1.542 70.417 68.868 0.011 0.000 1.417 818 T HN 1.062 nan 8.240 nan 0.000 0.510 819 A N -0.002 122.829 122.820 0.018 0.000 2.602 819 A HA 0.544 4.849 4.320 -0.025 0.000 0.301 819 A C -2.275 175.326 177.584 0.029 0.000 0.972 819 A CA -0.825 51.225 52.037 0.022 0.000 0.704 819 A CB 0.458 19.474 19.000 0.027 0.000 1.264 819 A HN 1.243 nan 8.150 nan 0.000 0.410 820 L N 2.184 123.424 121.223 0.027 0.000 2.313 820 L HA 0.822 5.147 4.340 -0.025 0.000 0.283 820 L C -0.845 176.056 176.870 0.053 0.000 1.013 820 L CA -0.369 54.489 54.840 0.029 0.000 0.816 820 L CB 1.089 43.150 42.059 0.002 0.000 1.236 820 L HN 0.579 nan 8.230 nan 0.000 0.419 821 I N 4.158 124.789 120.570 0.101 0.000 2.353 821 I HA 0.400 4.555 4.170 -0.025 0.000 0.293 821 I C 0.088 176.298 176.117 0.156 0.000 0.992 821 I CA -0.053 61.359 61.300 0.186 0.000 1.268 821 I CB 1.666 39.843 38.000 0.295 0.000 1.387 821 I HN 0.546 nan 8.210 nan 0.000 0.478 822 T N 5.296 119.926 114.554 0.127 0.000 2.863 822 T HA 0.673 5.007 4.350 -0.025 0.000 0.285 822 T C -1.380 173.399 174.700 0.132 0.000 1.009 822 T CA -0.399 61.651 62.100 -0.083 0.000 0.989 822 T CB 1.156 69.981 68.868 -0.072 0.000 1.004 822 T HN 0.644 nan 8.240 nan 0.000 0.455 823 W N 0.661 121.961 121.300 0.000 0.000 2.959 823 W HA 0.798 5.442 4.660 -0.027 0.000 0.358 823 W C -0.965 175.555 176.519 0.000 0.000 1.228 823 W CA -0.911 56.434 57.345 0.000 0.000 1.183 823 W CB 0.286 29.747 29.460 0.000 0.000 1.467 823 W HN 0.462 nan 8.180 nan 0.000 0.578 824 S N 1.443 117.269 115.700 0.210 0.000 2.747 824 S HA 0.755 5.210 4.470 -0.025 0.000 0.300 824 S C -0.543 174.252 174.600 0.325 0.000 1.121 824 S CA -0.812 57.498 58.200 0.184 0.000 0.995 824 S CB 0.948 64.200 63.200 0.086 0.000 1.113 824 S HN 0.386 nan 8.310 nan 0.000 0.547 825 M N 1.895 121.613 119.600 0.198 0.000 2.395 825 M HA 0.353 4.818 4.480 -0.025 0.000 0.307 825 M C -0.102 176.247 176.300 0.081 0.000 1.091 825 M CA -0.500 54.886 55.300 0.143 0.000 0.919 825 M CB 1.722 34.408 32.600 0.144 0.000 1.662 825 M HN 0.698 nan 8.290 nan 0.000 0.440 826 Q N 1.100 120.935 119.800 0.059 0.000 2.841 826 Q HA 0.063 4.388 4.340 -0.025 0.000 0.198 826 Q C 0.740 176.759 176.000 0.031 0.000 1.135 826 Q CA -0.317 55.509 55.803 0.038 0.000 1.167 826 Q CB 0.701 29.456 28.738 0.029 0.000 1.288 826 Q HN 0.520 nan 8.270 nan 0.000 0.670 827 L N 1.005 122.241 121.223 0.022 0.000 2.162 827 L HA -0.133 4.192 4.340 -0.025 0.000 0.205 827 L C 2.441 179.321 176.870 0.015 0.000 1.086 827 L CA 1.972 56.822 54.840 0.017 0.000 0.778 827 L CB -1.212 40.854 42.059 0.012 0.000 0.928 827 L HN 0.885 nan 8.230 nan 0.000 0.446 828 S N -0.020 115.689 115.700 0.014 0.000 2.433 828 S HA -0.406 4.049 4.470 -0.025 0.000 0.276 828 S C 1.708 176.316 174.600 0.013 0.000 1.122 828 S CA 2.411 60.618 58.200 0.012 0.000 1.277 828 S CB -0.631 62.576 63.200 0.011 0.000 1.198 828 S HN 0.699 nan 8.310 nan 0.000 0.440 829 Q N 0.232 120.043 119.800 0.018 0.000 2.206 829 Q HA 0.399 4.724 4.340 -0.025 0.000 0.265 829 Q C -0.552 175.461 176.000 0.023 0.000 0.866 829 Q CA -0.290 55.523 55.803 0.018 0.000 1.073 829 Q CB 0.151 28.899 28.738 0.016 0.000 1.165 829 Q HN 0.723 nan 8.270 nan 0.000 0.465 830 L N 2.213 123.449 121.223 0.022 0.000 2.302 830 L HA 0.297 4.622 4.340 -0.025 0.000 0.285 830 L C -0.588 176.292 176.870 0.017 0.000 1.090 830 L CA -0.291 54.563 54.840 0.024 0.000 0.866 830 L CB 0.579 42.652 42.059 0.022 0.000 1.244 830 L HN 0.088 nan 8.230 nan 0.000 0.435 831 E N 4.050 124.260 120.200 0.017 0.000 2.115 831 E HA 0.614 4.949 4.350 -0.025 0.000 0.282 831 E C -0.440 176.167 176.600 0.010 0.000 0.987 831 E CA -0.404 56.004 56.400 0.012 0.000 0.797 831 E CB 1.424 31.131 29.700 0.013 0.000 1.086 831 E HN 0.605 nan 8.360 nan 0.000 0.397 832 G N 3.473 112.277 108.800 0.006 0.000 2.533 832 G HA2 0.584 4.529 3.960 -0.025 0.000 0.304 832 G HA3 0.584 4.529 3.960 -0.025 0.000 0.304 832 G C -1.017 173.881 174.900 -0.004 0.000 1.263 832 G CA -0.914 44.186 45.100 0.000 0.000 0.964 832 G HN 0.556 nan 8.290 nan 0.000 0.479 833 I N 0.820 121.384 120.570 -0.011 0.000 2.312 833 I HA 0.289 4.444 4.170 -0.025 0.000 0.290 833 I C 0.161 176.261 176.117 -0.029 0.000 1.008 833 I CA -0.205 61.086 61.300 -0.015 0.000 1.226 833 I CB 1.663 39.655 38.000 -0.013 0.000 1.371 833 I HN 0.458 nan 8.210 nan 0.000 0.468 834 E N 6.842 127.031 120.200 -0.019 0.000 2.179 834 E HA 0.587 4.922 4.350 -0.025 0.000 0.275 834 E C -1.466 175.127 176.600 -0.012 0.000 0.945 834 E CA -0.826 55.557 56.400 -0.028 0.000 0.792 834 E CB 1.830 31.517 29.700 -0.021 0.000 1.125 834 E HN 0.499 nan 8.360 nan 0.000 0.397 835 L N 3.935 125.146 121.223 -0.020 0.000 2.372 835 L HA 0.500 4.824 4.340 -0.025 0.000 0.273 835 L C -1.323 175.586 176.870 0.065 0.000 0.989 835 L CA -0.189 54.671 54.840 0.033 0.000 0.841 835 L CB 1.711 43.769 42.059 -0.002 0.000 1.225 835 L HN 0.538 nan 8.230 nan 0.000 0.414 836 T N 3.371 117.975 114.554 0.083 0.000 2.888 836 T HA 0.682 5.017 4.350 -0.025 0.000 0.284 836 T C -1.321 173.470 174.700 0.152 0.000 1.017 836 T CA -0.339 61.785 62.100 0.040 0.000 1.022 836 T CB 1.413 70.286 68.868 0.008 0.000 1.013 836 T HN 0.526 nan 8.240 nan 0.000 0.465 837 Y N -1.200 119.159 120.300 0.098 0.000 2.558 837 Y HA 0.774 5.312 4.550 -0.019 0.000 0.333 837 Y C -0.592 175.406 175.900 0.162 0.000 1.125 837 Y CA -1.224 56.967 58.100 0.152 0.000 1.039 837 Y CB 1.071 39.647 38.460 0.194 0.000 1.331 837 Y HN 1.055 nan 8.280 nan 0.000 0.456 838 G N 2.040 111.089 108.800 0.415 0.000 2.368 838 G HA2 0.382 4.327 3.960 -0.025 0.000 0.293 838 G HA3 0.382 4.327 3.960 -0.025 0.000 0.293 838 G C -1.546 173.482 174.900 0.213 0.000 1.467 838 G CA -1.088 44.210 45.100 0.330 0.000 0.804 838 G HN 0.893 nan 8.290 nan 0.000 0.535 839 I N 1.054 121.608 120.570 -0.027 0.000 2.919 839 I HA -0.118 4.037 4.170 -0.025 0.000 0.303 839 I C 1.852 177.852 176.117 -0.196 0.000 1.221 839 I CA 0.634 61.708 61.300 -0.377 0.000 1.444 839 I CB 0.899 38.743 38.000 -0.260 0.000 1.331 839 I HN 0.775 nan 8.210 nan 0.000 0.572 840 K N 4.013 124.285 120.400 -0.212 0.000 2.057 840 K HA -0.172 4.133 4.320 -0.025 0.000 0.206 840 K C 1.258 177.810 176.600 -0.080 0.000 1.050 840 K CA 1.830 58.052 56.287 -0.108 0.000 0.935 840 K CB 0.054 32.489 32.500 -0.109 0.000 0.715 840 K HN 0.813 nan 8.250 nan 0.000 0.439 841 D N -0.137 120.205 120.400 -0.095 0.000 2.328 841 D HA -0.035 4.590 4.640 -0.025 0.000 0.226 841 D C 0.091 176.358 176.300 -0.055 0.000 1.066 841 D CA 0.043 54.004 54.000 -0.065 0.000 0.861 841 D CB 0.236 40.998 40.800 -0.063 0.000 0.912 841 D HN -0.102 nan 8.370 nan 0.000 0.521 842 V N 1.877 121.755 119.914 -0.060 0.000 2.125 842 V HA 0.170 4.275 4.120 -0.025 0.000 0.263 842 V C -1.518 174.557 176.094 -0.031 0.000 1.365 842 V CA -1.065 61.209 62.300 -0.043 0.000 1.276 842 V CB 0.707 32.503 31.823 -0.045 0.000 1.350 842 V HN -0.012 nan 8.190 nan 0.000 0.487 843 P HA -0.080 nan 4.420 nan 0.000 0.223 843 P C 1.609 178.898 177.300 -0.018 0.000 1.144 843 P CA 1.088 64.176 63.100 -0.019 0.000 0.783 843 P CB 0.288 31.978 31.700 -0.016 0.000 0.771 844 G N -0.756 108.033 108.800 -0.019 0.000 2.603 844 G HA2 -0.097 3.848 3.960 -0.025 0.000 0.214 844 G HA3 -0.097 3.848 3.960 -0.025 0.000 0.214 844 G C 0.215 175.102 174.900 -0.022 0.000 1.140 844 G CA 0.023 45.111 45.100 -0.019 0.000 0.800 844 G HN 0.240 nan 8.290 nan 0.000 0.533 845 D N 0.979 121.366 120.400 -0.021 0.000 2.470 845 D HA 0.205 4.830 4.640 -0.025 0.000 0.226 845 D C -0.064 176.215 176.300 -0.034 0.000 1.196 845 D CA -0.340 53.648 54.000 -0.021 0.000 0.979 845 D CB 0.085 40.883 40.800 -0.004 0.000 1.059 845 D HN -0.148 nan 8.370 nan 0.000 0.515 846 R N 2.484 122.945 120.500 -0.064 0.000 2.476 846 R HA 0.381 4.706 4.340 -0.025 0.000 0.305 846 R C -0.646 175.535 176.300 -0.198 0.000 0.965 846 R CA -0.663 55.368 56.100 -0.115 0.000 0.867 846 R CB 1.516 31.773 30.300 -0.071 0.000 1.176 846 R HN 0.229 nan 8.270 nan 0.000 0.447 847 T N 2.250 116.557 114.554 -0.411 0.000 2.767 847 T HA 0.304 4.638 4.350 -0.025 0.000 0.288 847 T C 0.085 174.554 174.700 -0.385 0.000 0.963 847 T CA -0.042 61.778 62.100 -0.467 0.000 1.019 847 T CB 1.040 69.493 68.868 -0.693 0.000 0.923 847 T HN 0.264 nan 8.240 nan 0.000 0.468 848 T N 5.064 119.507 114.554 -0.184 0.000 2.767 848 T HA 0.469 4.804 4.350 -0.025 0.000 0.284 848 T C -0.076 174.577 174.700 -0.078 0.000 0.973 848 T CA -0.648 61.389 62.100 -0.106 0.000 0.996 848 T CB 0.322 69.147 68.868 -0.071 0.000 0.927 848 T HN 0.301 nan 8.240 nan 0.000 0.456 849 I N 3.458 123.980 120.570 -0.080 0.000 2.378 849 I HA 0.398 4.553 4.170 -0.025 0.000 0.291 849 I C 0.142 176.171 176.117 -0.146 0.000 0.992 849 I CA -0.916 60.298 61.300 -0.144 0.000 1.154 849 I CB 1.539 39.328 38.000 -0.351 0.000 1.315 849 I HN 0.560 nan 8.210 nan 0.000 0.448 850 D N 6.080 126.412 120.400 -0.113 0.000 2.185 850 D HA 0.599 5.224 4.640 -0.025 0.000 0.247 850 D C -0.727 175.519 176.300 -0.090 0.000 1.027 850 D CA -0.413 53.538 54.000 -0.083 0.000 0.861 850 D CB 3.027 43.799 40.800 -0.047 0.000 1.202 850 D HN 0.075 nan 8.370 nan 0.000 0.453 851 L N 1.065 122.245 121.223 -0.072 0.000 2.393 851 L HA 0.290 4.615 4.340 -0.025 0.000 0.260 851 L C 0.288 177.144 176.870 -0.023 0.000 1.002 851 L CA -0.598 54.206 54.840 -0.059 0.000 0.818 851 L CB 1.787 43.797 42.059 -0.083 0.000 1.369 851 L HN 0.330 nan 8.230 nan 0.000 0.412 852 T N -0.151 114.399 114.554 -0.006 0.000 2.940 852 T HA 0.019 4.354 4.350 -0.025 0.000 0.309 852 T C 1.288 175.994 174.700 0.009 0.000 1.056 852 T CA -0.226 61.878 62.100 0.006 0.000 1.137 852 T CB 0.629 69.506 68.868 0.016 0.000 0.976 852 T HN 0.670 nan 8.240 nan 0.000 0.547 853 E N 1.299 121.506 120.200 0.012 0.000 2.236 853 E HA -0.324 4.011 4.350 -0.025 0.000 0.205 853 E C 1.499 178.109 176.600 0.016 0.000 1.028 853 E CA 2.061 58.469 56.400 0.013 0.000 0.827 853 E CB -0.032 29.678 29.700 0.016 0.000 0.735 853 E HN 0.866 nan 8.360 nan 0.000 0.470 854 D N -0.028 120.383 120.400 0.019 0.000 2.249 854 D HA -0.086 4.539 4.640 -0.025 0.000 0.205 854 D C 0.107 176.421 176.300 0.022 0.000 0.962 854 D CA 0.115 54.127 54.000 0.021 0.000 0.860 854 D CB -0.222 40.593 40.800 0.024 0.000 0.955 854 D HN 0.012 nan 8.370 nan 0.000 0.505 855 E N 0.688 120.903 120.200 0.025 0.000 2.765 855 E HA -0.083 4.252 4.350 -0.025 0.000 0.256 855 E C -0.059 176.560 176.600 0.031 0.000 0.935 855 E CA 0.462 56.882 56.400 0.033 0.000 0.954 855 E CB 0.276 29.999 29.700 0.039 0.000 0.908 855 E HN 0.505 nan 8.360 nan 0.000 0.500 856 N N 2.042 120.761 118.700 0.032 0.000 2.200 856 N HA -0.008 4.717 4.740 -0.025 0.000 0.224 856 N C -0.128 175.402 175.510 0.033 0.000 1.179 856 N CA -0.002 53.064 53.050 0.027 0.000 0.877 856 N CB 0.634 39.131 38.487 0.017 0.000 1.072 856 N HN 0.519 nan 8.380 nan 0.000 0.519 857 Q N -0.463 119.368 119.800 0.052 0.000 2.575 857 Q HA 0.318 4.643 4.340 -0.025 0.000 0.290 857 Q C -2.048 174.035 176.000 0.138 0.000 0.963 857 Q CA -0.874 54.964 55.803 0.058 0.000 0.783 857 Q CB 1.878 30.623 28.738 0.012 0.000 1.467 857 Q HN 0.048 nan 8.270 nan 0.000 0.402 858 Y N -0.148 120.123 120.300 -0.047 0.000 2.552 858 Y HA 0.557 5.096 4.550 -0.019 0.000 0.337 858 Y C -1.735 174.106 175.900 -0.099 0.000 1.094 858 Y CA -0.568 57.499 58.100 -0.054 0.000 1.028 858 Y CB 2.796 41.237 38.460 -0.031 0.000 1.321 858 Y HN 0.760 nan 8.280 nan 0.000 0.456 859 S N 5.965 121.107 115.700 -0.930 0.000 2.498 859 S HA 0.600 5.055 4.470 -0.025 0.000 0.324 859 S C -0.944 173.100 174.600 -0.927 0.000 1.071 859 S CA -0.580 57.174 58.200 -0.744 0.000 1.113 859 S CB -0.261 62.639 63.200 -0.500 0.000 0.976 859 S HN 0.516 nan 8.310 nan 0.000 0.462 860 I N 4.625 124.817 120.570 -0.629 0.000 2.371 860 I HA 0.431 4.586 4.170 -0.025 0.000 0.290 860 I C 1.122 176.998 176.117 -0.402 0.000 1.028 860 I CA -0.371 60.591 61.300 -0.563 0.000 1.345 860 I CB 1.143 38.731 38.000 -0.686 0.000 1.407 860 I HN 0.661 nan 8.210 nan 0.000 0.501 861 G N 3.306 111.946 108.800 -0.268 0.000 2.932 861 G HA2 0.273 4.218 3.960 -0.025 0.000 0.283 861 G HA3 0.273 4.218 3.960 -0.025 0.000 0.283 861 G C 0.020 174.870 174.900 -0.084 0.000 1.336 861 G CA -0.598 44.406 45.100 -0.161 0.000 1.056 861 G HN 0.718 nan 8.290 nan 0.000 0.522 862 N N -1.098 117.580 118.700 -0.038 0.000 2.721 862 N HA -0.150 4.575 4.740 -0.025 0.000 0.249 862 N C 0.079 175.611 175.510 0.036 0.000 1.072 862 N CA 0.708 53.766 53.050 0.013 0.000 0.710 862 N CB -1.386 37.127 38.487 0.043 0.000 0.993 862 N HN 0.419 nan 8.380 nan 0.000 0.547 863 L N -0.579 120.637 121.223 -0.011 0.000 2.421 863 L HA 0.339 4.664 4.340 -0.025 0.000 0.263 863 L C 0.972 177.930 176.870 0.148 0.000 1.122 863 L CA -0.692 54.157 54.840 0.013 0.000 0.804 863 L CB 0.513 42.442 42.059 -0.217 0.000 1.150 863 L HN -0.109 nan 8.230 nan 0.000 0.457 864 K N 2.351 122.943 120.400 0.321 0.000 2.201 864 K HA 0.344 4.648 4.320 -0.025 0.000 0.278 864 K C -2.470 174.242 176.600 0.186 0.000 1.027 864 K CA -1.890 54.520 56.287 0.206 0.000 0.909 864 K CB 1.049 33.657 32.500 0.180 0.000 1.062 864 K HN 0.062 nan 8.250 nan 0.000 0.465 865 P HA -0.043 nan 4.420 nan 0.000 0.263 865 P C -0.941 176.408 177.300 0.081 0.000 1.175 865 P CA 0.834 63.988 63.100 0.091 0.000 0.761 865 P CB 0.312 32.046 31.700 0.057 0.000 0.794 866 D N 0.255 120.704 120.400 0.081 0.000 2.835 866 D HA -0.133 4.491 4.640 -0.025 0.000 0.230 866 D C -0.955 175.351 176.300 0.011 0.000 1.130 866 D CA 1.166 55.193 54.000 0.046 0.000 0.738 866 D CB -1.553 39.262 40.800 0.026 0.000 1.090 866 D HN 0.255 nan 8.370 nan 0.000 0.433 867 T N 0.588 115.150 114.554 0.013 0.000 2.887 867 T HA 0.433 4.768 4.350 -0.025 0.000 0.288 867 T C -0.359 174.203 174.700 -0.231 0.000 1.021 867 T CA -0.729 61.289 62.100 -0.137 0.000 1.000 867 T CB 2.244 70.971 68.868 -0.235 0.000 1.034 867 T HN 0.201 nan 8.240 nan 0.000 0.467 868 E N 1.451 121.468 120.200 -0.305 0.000 2.266 868 E HA 0.424 4.759 4.350 -0.025 0.000 0.277 868 E C -1.413 174.854 176.600 -0.556 0.000 1.018 868 E CA -0.495 55.724 56.400 -0.301 0.000 0.840 868 E CB 0.811 30.400 29.700 -0.185 0.000 1.082 868 E HN 0.576 nan 8.360 nan 0.000 0.395 869 Y N 1.348 121.351 120.300 -0.495 0.000 2.536 869 Y HA 0.320 4.856 4.550 -0.023 0.000 0.347 869 Y C -0.048 175.651 175.900 -0.334 0.000 1.000 869 Y CA -0.762 57.029 58.100 -0.514 0.000 1.051 869 Y CB 2.148 39.928 38.460 -1.133 0.000 1.259 869 Y HN 0.503 nan 8.280 nan 0.000 0.468 870 E N 1.357 121.582 120.200 0.042 0.000 2.256 870 E HA 0.726 5.061 4.350 -0.025 0.000 0.267 870 E C -1.894 174.843 176.600 0.228 0.000 0.892 870 E CA -0.751 55.713 56.400 0.106 0.000 0.775 870 E CB 2.245 31.983 29.700 0.063 0.000 1.207 870 E HN 0.416 nan 8.360 nan 0.000 0.420 871 V N 2.086 122.144 119.914 0.241 0.000 2.686 871 V HA 0.391 4.496 4.120 -0.025 0.000 0.306 871 V C -0.580 175.621 176.094 0.178 0.000 1.065 871 V CA -0.622 61.844 62.300 0.277 0.000 0.894 871 V CB 1.890 33.900 31.823 0.313 0.000 1.004 871 V HN 0.613 nan 8.190 nan 0.000 0.424 872 S N 4.252 120.040 115.700 0.147 0.000 2.542 872 S HA 0.900 5.354 4.470 -0.025 0.000 0.293 872 S C -1.639 173.009 174.600 0.080 0.000 1.089 872 S CA -0.500 57.755 58.200 0.092 0.000 0.961 872 S CB 1.644 64.883 63.200 0.067 0.000 1.062 872 S HN 0.609 nan 8.310 nan 0.000 0.483 873 L N 4.922 126.180 121.223 0.059 0.000 2.482 873 L HA 0.681 5.006 4.340 -0.025 0.000 0.269 873 L C -1.053 175.835 176.870 0.031 0.000 0.967 873 L CA -0.338 54.530 54.840 0.047 0.000 0.851 873 L CB 1.456 43.546 42.059 0.052 0.000 1.242 873 L HN 0.793 nan 8.230 nan 0.000 0.404 874 I N -0.337 120.245 120.570 0.020 0.000 3.002 874 I HA 0.747 4.902 4.170 -0.025 0.000 0.310 874 I C -0.258 175.864 176.117 0.008 0.000 1.087 874 I CA -0.697 60.611 61.300 0.014 0.000 1.017 874 I CB 2.328 40.334 38.000 0.010 0.000 1.226 874 I HN 0.356 nan 8.210 nan 0.000 0.443 875 S N 1.680 117.385 115.700 0.008 0.000 2.525 875 S HA 0.641 5.096 4.470 -0.025 0.000 0.290 875 S C -0.465 174.137 174.600 0.004 0.000 1.152 875 S CA -0.665 57.539 58.200 0.006 0.000 1.072 875 S CB 1.100 64.305 63.200 0.008 0.000 1.027 875 S HN 0.530 nan 8.310 nan 0.000 0.500 876 R N 1.487 121.988 120.500 0.003 0.000 2.538 876 R HA 0.447 4.772 4.340 -0.025 0.000 0.292 876 R C -0.931 175.371 176.300 0.004 0.000 1.008 876 R CA -0.518 55.583 56.100 0.002 0.000 0.896 876 R CB 1.714 32.014 30.300 -0.001 0.000 1.187 876 R HN 0.466 nan 8.270 nan 0.000 0.440 877 R N 2.385 122.887 120.500 0.004 0.000 2.473 877 R HA 0.347 4.672 4.340 -0.025 0.000 0.303 877 R C 0.277 176.580 176.300 0.006 0.000 1.002 877 R CA 0.447 56.551 56.100 0.006 0.000 0.884 877 R CB 1.466 31.770 30.300 0.007 0.000 1.173 877 R HN 0.854 nan 8.270 nan 0.000 0.464 878 G N 3.697 112.500 108.800 0.006 0.000 2.660 878 G HA2 -0.420 3.525 3.960 -0.025 0.000 0.321 878 G HA3 -0.420 3.525 3.960 -0.025 0.000 0.321 878 G C 0.229 175.131 174.900 0.004 0.000 1.246 878 G CA 0.754 45.857 45.100 0.006 0.000 1.000 878 G HN 0.793 nan 8.290 nan 0.000 0.550 879 D N 0.448 120.850 120.400 0.003 0.000 2.424 879 D HA 0.287 4.912 4.640 -0.025 0.000 0.220 879 D C 0.943 177.244 176.300 0.002 0.000 1.150 879 D CA -0.024 53.977 54.000 0.002 0.000 0.831 879 D CB 0.020 40.821 40.800 0.002 0.000 0.981 879 D HN 0.497 nan 8.370 nan 0.000 0.500 880 M N 0.751 120.352 119.600 0.003 0.000 2.363 880 M HA 0.336 4.801 4.480 -0.025 0.000 0.343 880 M C -0.543 175.758 176.300 0.003 0.000 1.165 880 M CA -0.249 55.053 55.300 0.003 0.000 1.046 880 M CB 2.087 34.690 32.600 0.004 0.000 1.648 880 M HN -0.178 nan 8.290 nan 0.000 0.452 881 S N 0.391 116.093 115.700 0.003 0.000 2.599 881 S HA 0.654 5.108 4.470 -0.025 0.000 0.294 881 S C -0.438 174.166 174.600 0.005 0.000 1.094 881 S CA -1.121 57.081 58.200 0.004 0.000 0.931 881 S CB 1.753 64.955 63.200 0.003 0.000 1.093 881 S HN 0.757 nan 8.310 nan 0.000 0.488 882 S N 1.472 117.176 115.700 0.007 0.000 2.661 882 S HA 0.382 4.837 4.470 -0.025 0.000 0.265 882 S C -0.145 174.460 174.600 0.009 0.000 1.225 882 S CA -0.853 57.351 58.200 0.008 0.000 0.986 882 S CB -0.050 63.156 63.200 0.009 0.000 1.008 882 S HN 0.636 nan 8.310 nan 0.000 0.565 883 N N 2.353 121.059 118.700 0.010 0.000 2.518 883 N HA 0.341 5.066 4.740 -0.025 0.000 0.266 883 N C -2.468 173.050 175.510 0.015 0.000 1.196 883 N CA -0.911 52.145 53.050 0.011 0.000 0.947 883 N CB 0.112 38.606 38.487 0.011 0.000 1.098 883 N HN 0.470 nan 8.380 nan 0.000 0.450 884 P HA 0.203 nan 4.420 nan 0.000 0.272 884 P C -1.215 176.101 177.300 0.026 0.000 1.240 884 P CA -0.395 62.717 63.100 0.022 0.000 0.791 884 P CB 0.618 32.331 31.700 0.023 0.000 0.978 885 A N 1.612 124.452 122.820 0.032 0.000 2.363 885 A HA 0.419 4.724 4.320 -0.025 0.000 0.296 885 A C -0.376 177.238 177.584 0.049 0.000 1.237 885 A CA -0.612 51.446 52.037 0.036 0.000 0.773 885 A CB 0.362 19.383 19.000 0.034 0.000 1.153 885 A HN 0.377 nan 8.150 nan 0.000 0.473 886 K N 1.915 122.346 120.400 0.051 0.000 2.138 886 K HA 0.622 4.927 4.320 -0.025 0.000 0.263 886 K C -0.587 176.059 176.600 0.077 0.000 0.965 886 K CA -0.621 55.705 56.287 0.066 0.000 0.868 886 K CB 1.706 34.239 32.500 0.055 0.000 1.083 886 K HN 0.663 nan 8.250 nan 0.000 0.443 887 E N 0.572 120.836 120.200 0.106 0.000 2.410 887 E HA 0.438 4.773 4.350 -0.025 0.000 0.269 887 E C -1.059 175.632 176.600 0.152 0.000 0.937 887 E CA -0.665 55.812 56.400 0.127 0.000 0.793 887 E CB 2.659 32.451 29.700 0.153 0.000 1.314 887 E HN 0.423 nan 8.360 nan 0.000 0.447 888 T N 1.009 115.662 114.554 0.165 0.000 2.993 888 T HA 0.637 4.972 4.350 -0.025 0.000 0.312 888 T C -1.497 173.327 174.700 0.207 0.000 1.115 888 T CA -0.601 61.569 62.100 0.117 0.000 1.027 888 T CB 0.436 69.341 68.868 0.061 0.000 1.116 888 T HN 0.406 nan 8.240 nan 0.000 0.464 889 F N -0.304 119.709 119.950 0.104 0.000 2.745 889 F HA 0.851 5.369 4.527 -0.014 0.000 0.316 889 F C -0.969 174.904 175.800 0.122 0.000 1.155 889 F CA -0.984 57.069 58.000 0.087 0.000 0.937 889 F CB 1.310 40.350 39.000 0.067 0.000 1.361 889 F HN 0.348 nan 8.300 nan 0.000 0.472 890 T N 0.945 115.634 114.554 0.225 0.000 2.881 890 T HA 0.464 4.799 4.350 -0.025 0.000 0.291 890 T C -0.126 174.726 174.700 0.253 0.000 0.990 890 T CA -0.566 61.594 62.100 0.100 0.000 0.976 890 T CB 1.256 70.160 68.868 0.060 0.000 0.970 890 T HN 0.984 nan 8.240 nan 0.000 0.438 891 T N 0.000 114.724 114.554 0.284 0.000 3.816 891 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 891 T CA 0.000 62.271 62.100 0.285 0.000 1.349 891 T CB 0.000 69.041 68.868 0.288 0.000 0.612 891 T HN 0.000 nan 8.240 nan 0.000 0.658