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_A 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 0.000 176.868 176.870 -0.004 0.000 1.165 803 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 803 L CB 0.000 42.054 42.059 -0.007 0.000 0.961 804 D N 1.916 122.316 120.400 0.000 0.000 2.264 804 D HA 0.524 5.160 4.640 -0.007 0.000 0.250 804 D C 0.235 176.533 176.300 -0.003 0.000 1.113 804 D CA 0.055 54.056 54.000 0.003 0.000 0.871 804 D CB 2.093 42.900 40.800 0.012 0.000 1.167 804 D HN 0.600 nan 8.370 nan 0.000 0.447 805 A N 3.458 126.273 122.820 -0.009 0.000 2.327 805 A HA 0.426 4.742 4.320 -0.007 0.000 0.255 805 A C -2.023 175.555 177.584 -0.011 0.000 1.099 805 A CA -0.884 51.138 52.037 -0.025 0.000 0.801 805 A CB -0.492 18.485 19.000 -0.039 0.000 1.062 805 A HN 0.368 nan 8.150 nan 0.000 0.496 806 P HA 0.114 nan 4.420 nan 0.000 0.266 806 P C -0.181 177.155 177.300 0.059 0.000 1.186 806 P CA 0.495 63.592 63.100 -0.004 0.000 0.767 806 P CB 0.511 32.079 31.700 -0.220 0.000 0.820 807 S N 0.771 116.551 115.700 0.134 0.000 2.709 807 S HA 0.516 4.982 4.470 -0.007 0.000 0.302 807 S C -0.076 174.598 174.600 0.124 0.000 1.127 807 S CA -0.540 57.717 58.200 0.096 0.000 0.905 807 S CB 1.635 64.876 63.200 0.069 0.000 1.151 807 S HN 0.575 nan 8.310 nan 0.000 0.510 808 Q N -0.459 119.391 119.800 0.084 0.000 1.786 808 Q HA -0.275 4.061 4.340 -0.007 0.000 0.369 808 Q C -0.795 175.266 176.000 0.102 0.000 0.796 808 Q CA 1.364 57.216 55.803 0.081 0.000 0.877 808 Q CB -1.362 27.421 28.738 0.076 0.000 3.276 808 Q HN 1.122 nan 8.270 nan 0.000 0.718 809 I N 1.313 121.966 120.570 0.139 0.000 6.447 809 I HA -0.124 4.042 4.170 -0.007 0.000 0.308 809 I C -1.084 175.099 176.117 0.109 0.000 1.825 809 I CA 0.679 62.077 61.300 0.163 0.000 2.037 809 I CB -0.333 37.728 38.000 0.101 0.000 3.490 809 I HN 0.534 nan 8.210 nan 0.000 0.169 810 E N 5.736 126.005 120.200 0.116 0.000 2.356 810 E HA 0.773 5.119 4.350 -0.007 0.000 0.275 810 E C -1.282 175.366 176.600 0.080 0.000 0.904 810 E CA -1.173 55.272 56.400 0.075 0.000 0.757 810 E CB 2.644 32.375 29.700 0.051 0.000 1.232 810 E HN 0.125 nan 8.360 nan 0.000 0.442 811 V N 1.750 121.699 119.914 0.057 0.000 2.465 811 V HA 0.423 4.539 4.120 -0.007 0.000 0.279 811 V C -0.103 176.013 176.094 0.037 0.000 1.045 811 V CA -0.452 61.879 62.300 0.052 0.000 0.938 811 V CB 0.760 32.608 31.823 0.041 0.000 0.986 811 V HN 0.615 nan 8.190 nan 0.000 0.467 812 K N 1.570 121.989 120.400 0.033 0.000 2.444 812 K HA 0.480 4.796 4.320 -0.007 0.000 0.252 812 K C -0.811 175.800 176.600 0.018 0.000 0.993 812 K CA -0.933 55.366 56.287 0.021 0.000 0.847 812 K CB 1.471 33.979 32.500 0.013 0.000 1.340 812 K HN 0.656 nan 8.250 nan 0.000 0.446 813 D N 0.471 120.878 120.400 0.012 0.000 2.697 813 D HA -0.141 4.495 4.640 -0.007 0.000 0.238 813 D C -0.612 175.695 176.300 0.012 0.000 1.152 813 D CA 0.633 54.638 54.000 0.010 0.000 0.666 813 D CB -1.395 39.409 40.800 0.007 0.000 1.037 813 D HN 0.097 nan 8.370 nan 0.000 0.423 814 V N 0.495 120.417 119.914 0.013 0.000 2.572 814 V HA 0.335 4.451 4.120 -0.007 0.000 0.291 814 V C 1.492 177.592 176.094 0.010 0.000 1.039 814 V CA 0.691 62.999 62.300 0.013 0.000 1.055 814 V CB 1.446 33.277 31.823 0.014 0.000 0.969 814 V HN 0.495 nan 8.190 nan 0.000 0.482 815 T N 0.339 114.899 114.554 0.010 0.000 2.768 815 T HA 0.311 4.657 4.350 -0.007 0.000 0.268 815 T C 0.776 175.481 174.700 0.008 0.000 0.969 815 T CA 0.014 62.119 62.100 0.008 0.000 1.008 815 T CB 1.350 70.222 68.868 0.007 0.000 1.371 815 T HN 0.613 nan 8.240 nan 0.000 0.587 816 D N -0.162 120.242 120.400 0.007 0.000 2.347 816 D HA -0.003 4.633 4.640 -0.007 0.000 0.215 816 D C 1.537 177.841 176.300 0.007 0.000 0.976 816 D CA 1.303 55.307 54.000 0.006 0.000 0.884 816 D CB -0.522 40.281 40.800 0.005 0.000 0.915 816 D HN 0.746 nan 8.370 nan 0.000 0.526 817 T N -3.646 110.913 114.554 0.008 0.000 3.087 817 T HA 0.206 4.552 4.350 -0.007 0.000 0.283 817 T C 0.475 175.182 174.700 0.011 0.000 0.956 817 T CA 0.069 62.174 62.100 0.008 0.000 0.894 817 T CB 0.063 68.935 68.868 0.007 0.000 1.160 817 T HN 0.218 nan 8.240 nan 0.000 0.532 818 T N -0.373 114.189 114.554 0.012 0.000 2.916 818 T HA 0.847 5.193 4.350 -0.007 0.000 0.305 818 T C -0.894 173.817 174.700 0.018 0.000 1.119 818 T CA -0.526 61.584 62.100 0.015 0.000 1.008 818 T CB 1.960 70.837 68.868 0.014 0.000 1.129 818 T HN 0.535 nan 8.240 nan 0.000 0.480 819 A N 1.891 124.725 122.820 0.024 0.000 2.423 819 A HA 0.871 5.187 4.320 -0.007 0.000 0.304 819 A C -1.351 176.255 177.584 0.038 0.000 1.104 819 A CA -0.960 51.094 52.037 0.029 0.000 0.757 819 A CB 1.674 20.694 19.000 0.033 0.000 1.313 819 A HN 1.000 nan 8.150 nan 0.000 0.423 820 L N 2.215 123.461 121.223 0.039 0.000 2.305 820 L HA 0.576 4.912 4.340 -0.007 0.000 0.284 820 L C -1.008 175.906 176.870 0.074 0.000 1.013 820 L CA -0.336 54.532 54.840 0.047 0.000 0.819 820 L CB 0.961 43.035 42.059 0.023 0.000 1.227 820 L HN 0.529 nan 8.230 nan 0.000 0.417 821 I N 3.718 124.366 120.570 0.129 0.000 2.437 821 I HA 0.532 4.698 4.170 -0.007 0.000 0.298 821 I C 0.217 176.483 176.117 0.249 0.000 0.984 821 I CA -0.336 61.092 61.300 0.213 0.000 1.214 821 I CB 1.543 39.730 38.000 0.311 0.000 1.365 821 I HN 0.689 nan 8.210 nan 0.000 0.469 822 T N 2.179 116.880 114.554 0.245 0.000 2.893 822 T HA 0.752 5.098 4.350 -0.007 0.000 0.293 822 T C -1.146 173.729 174.700 0.292 0.000 1.027 822 T CA -0.628 61.528 62.100 0.093 0.000 0.988 822 T CB 1.934 70.765 68.868 -0.060 0.000 1.043 822 T HN 0.775 nan 8.240 nan 0.000 0.461 823 W N 0.593 121.894 121.300 0.001 0.000 2.988 823 W HA 0.838 5.498 4.660 0.001 0.000 0.355 823 W C -1.501 175.019 176.519 0.001 0.000 1.233 823 W CA -1.036 56.310 57.345 0.001 0.000 1.176 823 W CB 0.682 30.143 29.460 0.001 0.000 1.477 823 W HN 0.719 nan 8.180 nan 0.000 0.582 824 S N 1.393 117.208 115.700 0.192 0.000 2.661 824 S HA 0.754 5.220 4.470 -0.007 0.000 0.285 824 S C -0.704 174.036 174.600 0.235 0.000 1.138 824 S CA -1.006 57.262 58.200 0.112 0.000 0.855 824 S CB 1.492 64.697 63.200 0.010 0.000 1.136 824 S HN 0.443 nan 8.310 nan 0.000 0.484 825 M N 1.523 121.221 119.600 0.163 0.000 2.602 825 M HA 0.471 4.947 4.480 -0.007 0.000 0.312 825 M C -0.862 175.482 176.300 0.074 0.000 1.181 825 M CA -0.695 54.683 55.300 0.130 0.000 0.910 825 M CB 1.528 34.209 32.600 0.136 0.000 1.723 825 M HN 0.601 nan 8.290 nan 0.000 0.459 826 Q N 1.116 120.950 119.800 0.057 0.000 2.352 826 Q HA 0.200 4.536 4.340 -0.007 0.000 0.260 826 Q C 1.285 177.304 176.000 0.033 0.000 0.976 826 Q CA -0.212 55.614 55.803 0.038 0.000 0.881 826 Q CB 0.851 29.606 28.738 0.030 0.000 1.235 826 Q HN 0.663 nan 8.270 nan 0.000 0.419 827 L N 0.261 121.498 121.223 0.024 0.000 2.021 827 L HA -0.294 4.042 4.340 -0.007 0.000 0.215 827 L C 2.120 179.001 176.870 0.018 0.000 1.074 827 L CA 1.967 56.819 54.840 0.019 0.000 0.760 827 L CB -1.301 40.766 42.059 0.012 0.000 0.889 827 L HN 0.781 nan 8.230 nan 0.000 0.433 828 S N -0.408 115.301 115.700 0.016 0.000 2.471 828 S HA -0.339 4.127 4.470 -0.007 0.000 0.260 828 S C 1.915 176.525 174.600 0.016 0.000 1.116 828 S CA 2.314 60.523 58.200 0.014 0.000 1.069 828 S CB -0.477 62.732 63.200 0.014 0.000 0.897 828 S HN 0.781 nan 8.310 nan 0.000 0.471 829 Q N -0.153 119.660 119.800 0.021 0.000 2.247 829 Q HA 0.368 4.704 4.340 -0.007 0.000 0.211 829 Q C 0.135 176.151 176.000 0.027 0.000 0.861 829 Q CA -0.071 55.746 55.803 0.023 0.000 0.949 829 Q CB 0.428 29.184 28.738 0.030 0.000 1.115 829 Q HN 0.568 nan 8.270 nan 0.000 0.507 830 L N 1.650 122.888 121.223 0.026 0.000 2.418 830 L HA 0.249 4.585 4.340 -0.007 0.000 0.265 830 L C 0.139 177.020 176.870 0.019 0.000 1.143 830 L CA 0.146 55.002 54.840 0.026 0.000 0.809 830 L CB 0.499 42.572 42.059 0.024 0.000 1.124 830 L HN -0.043 nan 8.230 nan 0.000 0.456 831 E N 1.104 121.315 120.200 0.018 0.000 2.263 831 E HA 0.594 4.940 4.350 -0.007 0.000 0.268 831 E C -0.434 176.173 176.600 0.012 0.000 0.884 831 E CA -0.534 55.874 56.400 0.014 0.000 0.766 831 E CB 2.347 32.056 29.700 0.015 0.000 1.196 831 E HN 0.761 nan 8.360 nan 0.000 0.416 832 G N 1.820 110.624 108.800 0.006 0.000 3.135 832 G HA2 0.733 4.689 3.960 -0.007 0.000 0.278 832 G HA3 0.733 4.689 3.960 -0.007 0.000 0.278 832 G C -1.218 173.681 174.900 -0.002 0.000 1.302 832 G CA -0.628 44.473 45.100 0.003 0.000 0.880 832 G HN 0.313 nan 8.290 nan 0.000 0.574 833 I N -0.071 120.494 120.570 -0.009 0.000 2.545 833 I HA 0.414 4.580 4.170 -0.007 0.000 0.292 833 I C -0.443 175.657 176.117 -0.029 0.000 1.040 833 I CA -0.510 60.782 61.300 -0.014 0.000 1.068 833 I CB 2.523 40.517 38.000 -0.010 0.000 1.251 833 I HN 0.534 nan 8.210 nan 0.000 0.424 834 E N 6.423 126.608 120.200 -0.026 0.000 2.129 834 E HA 0.487 4.833 4.350 -0.007 0.000 0.268 834 E C -1.697 174.885 176.600 -0.031 0.000 0.900 834 E CA -0.622 55.756 56.400 -0.037 0.000 0.755 834 E CB 1.444 31.130 29.700 -0.025 0.000 1.117 834 E HN 0.568 nan 8.360 nan 0.000 0.410 835 L N 4.499 125.691 121.223 -0.052 0.000 2.296 835 L HA 0.558 4.894 4.340 -0.007 0.000 0.286 835 L C -1.212 175.667 176.870 0.014 0.000 1.023 835 L CA -0.258 54.578 54.840 -0.007 0.000 0.812 835 L CB 1.734 43.761 42.059 -0.054 0.000 1.223 835 L HN 0.604 nan 8.230 nan 0.000 0.421 836 T N 4.161 118.751 114.554 0.061 0.000 2.848 836 T HA 0.589 4.935 4.350 -0.007 0.000 0.285 836 T C -1.206 173.593 174.700 0.165 0.000 0.995 836 T CA -0.319 61.802 62.100 0.035 0.000 0.970 836 T CB 1.294 70.168 68.868 0.010 0.000 0.976 836 T HN 0.535 nan 8.240 nan 0.000 0.441 837 Y N -0.278 120.072 120.300 0.084 0.000 2.588 837 Y HA 0.918 5.464 4.550 -0.007 0.000 0.343 837 Y C -0.266 175.740 175.900 0.177 0.000 1.065 837 Y CA -1.339 56.853 58.100 0.154 0.000 1.038 837 Y CB 1.450 40.012 38.460 0.171 0.000 1.297 837 Y HN 1.028 nan 8.280 nan 0.000 0.467 838 G N 1.046 110.122 108.800 0.460 0.000 2.340 838 G HA2 0.340 4.296 3.960 -0.007 0.000 0.298 838 G HA3 0.340 4.296 3.960 -0.007 0.000 0.298 838 G C -1.785 173.249 174.900 0.223 0.000 1.498 838 G CA -1.190 44.130 45.100 0.367 0.000 0.847 838 G HN 0.923 nan 8.290 nan 0.000 0.594 839 I N 1.588 122.097 120.570 -0.102 0.000 2.919 839 I HA -0.102 4.064 4.170 -0.007 0.000 0.299 839 I C 2.092 178.085 176.117 -0.207 0.000 1.221 839 I CA 0.460 61.490 61.300 -0.450 0.000 1.424 839 I CB 0.855 38.640 38.000 -0.358 0.000 1.358 839 I HN 0.829 nan 8.210 nan 0.000 0.551 840 K N 4.832 125.107 120.400 -0.208 0.000 2.034 840 K HA -0.235 4.081 4.320 -0.007 0.000 0.214 840 K C 0.847 177.413 176.600 -0.057 0.000 1.051 840 K CA 2.131 58.370 56.287 -0.080 0.000 0.931 840 K CB 0.122 32.583 32.500 -0.066 0.000 0.715 840 K HN 0.646 nan 8.250 nan 0.000 0.446 841 D N -0.012 120.342 120.400 -0.077 0.000 2.501 841 D HA 0.130 4.766 4.640 -0.007 0.000 0.224 841 D C -0.912 175.359 176.300 -0.049 0.000 1.202 841 D CA -0.027 53.943 54.000 -0.051 0.000 0.829 841 D CB 0.994 41.764 40.800 -0.049 0.000 1.023 841 D HN -0.052 nan 8.370 nan 0.000 0.499 842 V N 2.325 122.204 119.914 -0.058 0.000 2.732 842 V HA 0.393 4.509 4.120 -0.007 0.000 0.310 842 V C -2.106 173.967 176.094 -0.034 0.000 1.053 842 V CA -1.354 60.916 62.300 -0.050 0.000 0.957 842 V CB 2.138 33.919 31.823 -0.071 0.000 1.018 842 V HN 0.006 nan 8.190 nan 0.000 0.452 843 P HA 0.652 nan 4.420 nan 0.000 0.301 843 P C 0.045 177.335 177.300 -0.016 0.000 1.348 843 P CA 0.332 63.421 63.100 -0.019 0.000 0.826 843 P CB 1.396 33.087 31.700 -0.016 0.000 0.945 844 G N 3.328 112.119 108.800 -0.015 0.000 2.541 844 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.208 844 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.208 844 G C -0.339 174.553 174.900 -0.014 0.000 1.191 844 G CA 0.205 45.297 45.100 -0.013 0.000 1.217 844 G HN 0.501 nan 8.290 nan 0.000 0.566 845 D N 0.793 121.186 120.400 -0.012 0.000 3.987 845 D HA -0.303 4.333 4.640 -0.007 0.000 0.190 845 D C 0.892 177.174 176.300 -0.030 0.000 0.743 845 D CA 2.540 56.533 54.000 -0.012 0.000 0.901 845 D CB -0.955 39.849 40.800 0.006 0.000 0.412 845 D HN 1.834 nan 8.370 nan 0.000 0.349 846 R N -1.105 119.371 120.500 -0.039 0.000 1.141 846 R HA -0.099 4.237 4.340 -0.007 0.000 0.417 846 R C -0.689 175.498 176.300 -0.188 0.000 1.358 846 R CA 1.065 57.103 56.100 -0.103 0.000 1.340 846 R CB -2.132 28.122 30.300 -0.076 0.000 3.720 846 R HN 0.548 nan 8.270 nan 0.000 0.490 847 T N 2.370 116.685 114.554 -0.398 0.000 2.856 847 T HA 0.551 4.897 4.350 -0.007 0.000 0.283 847 T C -0.322 174.119 174.700 -0.432 0.000 1.008 847 T CA -0.377 61.450 62.100 -0.456 0.000 0.997 847 T CB 2.057 70.430 68.868 -0.824 0.000 0.992 847 T HN 0.493 nan 8.240 nan 0.000 0.454 848 T N 3.867 118.282 114.554 -0.233 0.000 2.881 848 T HA 0.617 4.963 4.350 -0.007 0.000 0.290 848 T C -1.009 173.610 174.700 -0.134 0.000 1.000 848 T CA -0.555 61.452 62.100 -0.154 0.000 0.978 848 T CB 0.732 69.541 68.868 -0.099 0.000 0.997 848 T HN 0.306 nan 8.240 nan 0.000 0.443 849 I N 2.719 123.200 120.570 -0.148 0.000 2.647 849 I HA 0.474 4.640 4.170 -0.007 0.000 0.295 849 I C -0.883 175.136 176.117 -0.162 0.000 1.078 849 I CA -0.846 60.336 61.300 -0.196 0.000 1.048 849 I CB 2.430 40.177 38.000 -0.421 0.000 1.239 849 I HN 0.633 nan 8.210 nan 0.000 0.421 850 D N 5.021 125.350 120.400 -0.118 0.000 2.362 850 D HA 0.686 5.322 4.640 -0.007 0.000 0.247 850 D C -0.785 175.474 176.300 -0.068 0.000 1.050 850 D CA -0.275 53.676 54.000 -0.082 0.000 0.839 850 D CB 2.088 42.860 40.800 -0.047 0.000 1.283 850 D HN 0.018 nan 8.370 nan 0.000 0.477 851 L N 1.059 122.250 121.223 -0.052 0.000 2.309 851 L HA 0.582 4.918 4.340 -0.007 0.000 0.261 851 L C 0.586 177.454 176.870 -0.003 0.000 1.021 851 L CA -0.824 54.002 54.840 -0.023 0.000 0.823 851 L CB 1.682 43.727 42.059 -0.023 0.000 1.366 851 L HN 0.572 nan 8.230 nan 0.000 0.423 852 T N -2.630 111.932 114.554 0.013 0.000 2.847 852 T HA 0.319 4.665 4.350 -0.007 0.000 0.279 852 T C 0.842 175.553 174.700 0.019 0.000 0.984 852 T CA -0.230 61.879 62.100 0.016 0.000 0.988 852 T CB 0.680 69.561 68.868 0.021 0.000 1.040 852 T HN 0.650 nan 8.240 nan 0.000 0.528 853 E N 0.079 120.291 120.200 0.020 0.000 2.418 853 E HA -0.068 4.278 4.350 -0.007 0.000 0.197 853 E C 1.346 177.959 176.600 0.023 0.000 1.026 853 E CA 0.780 57.192 56.400 0.019 0.000 0.862 853 E CB -0.181 29.531 29.700 0.020 0.000 0.799 853 E HN 0.784 nan 8.360 nan 0.000 0.518 854 D N 2.282 122.698 120.400 0.027 0.000 2.117 854 D HA -0.184 4.452 4.640 -0.007 0.000 0.198 854 D C 0.104 176.421 176.300 0.029 0.000 0.982 854 D CA 0.888 54.906 54.000 0.029 0.000 0.828 854 D CB -0.114 40.705 40.800 0.032 0.000 0.967 854 D HN 0.294 nan 8.370 nan 0.000 0.464 855 E N 0.341 120.562 120.200 0.035 0.000 2.152 855 E HA 0.212 4.558 4.350 -0.007 0.000 0.285 855 E C 0.042 176.666 176.600 0.041 0.000 1.043 855 E CA -0.197 56.231 56.400 0.046 0.000 0.839 855 E CB 0.694 30.437 29.700 0.071 0.000 1.069 855 E HN 0.281 nan 8.360 nan 0.000 0.399 856 N N 2.793 121.513 118.700 0.033 0.000 2.336 856 N HA -0.055 4.681 4.740 -0.007 0.000 0.189 856 N C -0.347 175.179 175.510 0.026 0.000 1.113 856 N CA 0.097 53.161 53.050 0.023 0.000 0.858 856 N CB 0.385 38.879 38.487 0.012 0.000 0.970 856 N HN 0.555 nan 8.380 nan 0.000 0.471 857 Q N -0.684 119.146 119.800 0.050 0.000 2.479 857 Q HA 0.250 4.586 4.340 -0.007 0.000 0.276 857 Q C -2.086 173.981 176.000 0.111 0.000 0.989 857 Q CA -0.939 54.893 55.803 0.049 0.000 0.864 857 Q CB 1.391 30.132 28.738 0.005 0.000 1.444 857 Q HN 0.062 nan 8.270 nan 0.000 0.388 858 Y N 0.308 120.576 120.300 -0.053 0.000 2.581 858 Y HA 0.672 5.218 4.550 -0.008 0.000 0.337 858 Y C -1.830 174.022 175.900 -0.079 0.000 1.108 858 Y CA -0.446 57.628 58.100 -0.044 0.000 1.033 858 Y CB 2.716 41.164 38.460 -0.019 0.000 1.318 858 Y HN 0.826 nan 8.280 nan 0.000 0.459 859 S N 5.649 120.966 115.700 -0.638 0.000 2.557 859 S HA 0.829 5.295 4.470 -0.007 0.000 0.291 859 S C -1.182 173.155 174.600 -0.438 0.000 1.116 859 S CA -0.514 57.443 58.200 -0.405 0.000 0.992 859 S CB 0.377 63.371 63.200 -0.343 0.000 1.028 859 S HN 0.759 nan 8.310 nan 0.000 0.484 860 I N 1.279 121.694 120.570 -0.258 0.000 3.108 860 I HA 1.072 5.238 4.170 -0.007 0.000 0.312 860 I C 0.029 176.064 176.117 -0.137 0.000 1.095 860 I CA -0.974 60.208 61.300 -0.197 0.000 1.000 860 I CB 2.021 39.757 38.000 -0.439 0.000 1.229 860 I HN 0.766 nan 8.210 nan 0.000 0.454 861 G N 0.787 109.556 108.800 -0.051 0.000 2.559 861 G HA2 0.284 4.240 3.960 -0.007 0.000 0.291 861 G HA3 0.284 4.240 3.960 -0.007 0.000 0.291 861 G C -0.848 174.075 174.900 0.038 0.000 1.424 861 G CA -0.734 44.354 45.100 -0.019 0.000 0.786 861 G HN 0.833 nan 8.290 nan 0.000 0.485 862 N N -0.944 117.778 118.700 0.036 0.000 2.721 862 N HA -0.144 4.592 4.740 -0.007 0.000 0.249 862 N C 0.284 175.851 175.510 0.095 0.000 1.072 862 N CA 1.016 54.104 53.050 0.064 0.000 0.710 862 N CB -1.025 37.510 38.487 0.081 0.000 0.993 862 N HN 0.562 nan 8.380 nan 0.000 0.547 863 L N -0.025 121.237 121.223 0.064 0.000 2.418 863 L HA 0.266 4.602 4.340 -0.007 0.000 0.265 863 L C 1.235 178.202 176.870 0.160 0.000 1.143 863 L CA -0.251 54.663 54.840 0.123 0.000 0.809 863 L CB 0.566 42.559 42.059 -0.109 0.000 1.124 863 L HN -0.220 nan 8.230 nan 0.000 0.456 864 K N 2.325 122.869 120.400 0.240 0.000 2.339 864 K HA 0.159 4.475 4.320 -0.007 0.000 0.286 864 K C -1.593 175.076 176.600 0.114 0.000 1.050 864 K CA -1.606 54.763 56.287 0.136 0.000 0.956 864 K CB 1.283 33.836 32.500 0.090 0.000 0.990 864 K HN 0.252 nan 8.250 nan 0.000 0.475 865 P HA -0.198 nan 4.420 nan 0.000 0.219 865 P C -0.177 177.148 177.300 0.042 0.000 1.147 865 P CA 1.524 64.654 63.100 0.050 0.000 0.821 865 P CB 0.265 31.985 31.700 0.033 0.000 0.771 866 D N -2.195 118.225 120.400 0.033 0.000 3.449 866 D HA 0.092 4.728 4.640 -0.007 0.000 0.262 866 D C -1.099 175.193 176.300 -0.013 0.000 1.343 866 D CA -0.273 53.736 54.000 0.015 0.000 0.787 866 D CB -0.380 40.425 40.800 0.008 0.000 1.412 866 D HN -0.252 nan 8.370 nan 0.000 0.652 867 T N 0.339 114.879 114.554 -0.022 0.000 2.893 867 T HA 0.373 4.719 4.350 -0.007 0.000 0.291 867 T C -0.724 173.857 174.700 -0.200 0.000 1.028 867 T CA -0.703 61.321 62.100 -0.127 0.000 0.995 867 T CB 2.345 71.092 68.868 -0.201 0.000 1.051 867 T HN 0.100 nan 8.240 nan 0.000 0.470 868 E N 1.398 121.440 120.200 -0.264 0.000 2.249 868 E HA 0.357 4.703 4.350 -0.007 0.000 0.280 868 E C -1.256 175.060 176.600 -0.473 0.000 1.016 868 E CA -0.303 55.932 56.400 -0.274 0.000 0.830 868 E CB 0.794 30.399 29.700 -0.158 0.000 1.081 868 E HN 0.536 nan 8.360 nan 0.000 0.395 869 Y N 1.228 121.281 120.300 -0.412 0.000 2.549 869 Y HA 0.263 4.809 4.550 -0.006 0.000 0.339 869 Y C 0.117 175.954 175.900 -0.106 0.000 1.053 869 Y CA -0.736 57.181 58.100 -0.305 0.000 1.105 869 Y CB 1.876 39.954 38.460 -0.636 0.000 1.258 869 Y HN 0.523 nan 8.280 nan 0.000 0.478 870 E N 0.551 120.883 120.200 0.220 0.000 2.288 870 E HA 0.770 5.116 4.350 -0.007 0.000 0.268 870 E C -2.189 174.607 176.600 0.328 0.000 0.885 870 E CA -0.703 55.846 56.400 0.248 0.000 0.767 870 E CB 1.874 31.653 29.700 0.132 0.000 1.220 870 E HN 0.362 nan 8.360 nan 0.000 0.427 871 V N 2.527 122.617 119.914 0.294 0.000 2.709 871 V HA 0.591 4.707 4.120 -0.007 0.000 0.308 871 V C -0.887 175.303 176.094 0.161 0.000 1.062 871 V CA -0.754 61.702 62.300 0.261 0.000 0.901 871 V CB 1.928 33.883 31.823 0.220 0.000 1.003 871 V HN 0.683 nan 8.190 nan 0.000 0.425 872 S N 4.063 119.844 115.700 0.135 0.000 2.557 872 S HA 0.858 5.324 4.470 -0.007 0.000 0.291 872 S C -1.484 173.152 174.600 0.060 0.000 1.116 872 S CA -0.375 57.876 58.200 0.084 0.000 0.992 872 S CB 1.183 64.425 63.200 0.070 0.000 1.028 872 S HN 0.505 nan 8.310 nan 0.000 0.484 873 L N 4.825 126.071 121.223 0.040 0.000 2.381 873 L HA 0.691 5.027 4.340 -0.007 0.000 0.274 873 L C -0.995 175.885 176.870 0.016 0.000 0.988 873 L CA -0.117 54.737 54.840 0.024 0.000 0.824 873 L CB 1.792 43.863 42.059 0.020 0.000 1.263 873 L HN 0.662 nan 8.230 nan 0.000 0.410 874 I N 1.378 121.953 120.570 0.008 0.000 2.569 874 I HA 0.483 4.649 4.170 -0.007 0.000 0.296 874 I C -0.238 175.881 176.117 0.002 0.000 1.028 874 I CA -0.008 61.295 61.300 0.006 0.000 1.082 874 I CB 2.357 40.360 38.000 0.004 0.000 1.264 874 I HN 0.510 nan 8.210 nan 0.000 0.429 875 S N 5.418 121.120 115.700 0.003 0.000 2.616 875 S HA 0.612 5.078 4.470 -0.007 0.000 0.277 875 S C -0.468 174.133 174.600 0.002 0.000 1.234 875 S CA -0.865 57.336 58.200 0.002 0.000 1.028 875 S CB 1.126 64.328 63.200 0.004 0.000 0.988 875 S HN 0.395 nan 8.310 nan 0.000 0.522 876 R N 1.511 122.012 120.500 0.001 0.000 2.513 876 R HA 0.491 4.827 4.340 -0.007 0.000 0.301 876 R C -0.723 175.579 176.300 0.004 0.000 0.968 876 R CA -0.615 55.486 56.100 0.001 0.000 0.872 876 R CB 2.072 32.371 30.300 -0.002 0.000 1.177 876 R HN 0.626 nan 8.270 nan 0.000 0.444 877 R N 1.737 122.240 120.500 0.005 0.000 2.545 877 R HA 0.358 4.694 4.340 -0.007 0.000 0.289 877 R C 0.064 176.368 176.300 0.007 0.000 1.327 877 R CA 0.436 56.541 56.100 0.007 0.000 1.040 877 R CB 0.845 31.150 30.300 0.008 0.000 1.176 877 R HN 0.899 nan 8.270 nan 0.000 0.518 878 G N 2.989 111.793 108.800 0.007 0.000 2.509 878 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.256 878 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.256 878 G C 0.060 174.963 174.900 0.004 0.000 1.152 878 G CA 0.227 45.331 45.100 0.007 0.000 0.951 878 G HN 0.638 nan 8.290 nan 0.000 0.559 879 D N 1.725 122.128 120.400 0.004 0.000 2.339 879 D HA 0.100 4.736 4.640 -0.007 0.000 0.217 879 D C 1.497 177.798 176.300 0.002 0.000 1.050 879 D CA 0.764 54.765 54.000 0.002 0.000 0.856 879 D CB 0.006 40.807 40.800 0.002 0.000 0.922 879 D HN 0.614 nan 8.370 nan 0.000 0.518 880 M N 0.674 120.275 119.600 0.003 0.000 2.314 880 M HA 0.426 4.902 4.480 -0.007 0.000 0.342 880 M C -0.230 176.072 176.300 0.003 0.000 1.171 880 M CA -0.311 54.990 55.300 0.003 0.000 1.098 880 M CB 1.664 34.266 32.600 0.003 0.000 1.559 880 M HN -0.298 nan 8.290 nan 0.000 0.459 881 S N 1.240 116.941 115.700 0.002 0.000 2.632 881 S HA 0.714 5.180 4.470 -0.007 0.000 0.289 881 S C -0.335 174.267 174.600 0.003 0.000 1.115 881 S CA -0.732 57.469 58.200 0.002 0.000 0.889 881 S CB 1.559 64.760 63.200 0.001 0.000 1.116 881 S HN 0.914 nan 8.310 nan 0.000 0.486 882 S N 1.241 116.943 115.700 0.004 0.000 2.632 882 S HA 0.380 4.846 4.470 -0.007 0.000 0.267 882 S C 0.133 174.736 174.600 0.006 0.000 1.276 882 S CA -0.893 57.310 58.200 0.005 0.000 0.998 882 S CB -0.215 62.989 63.200 0.006 0.000 0.953 882 S HN 0.881 nan 8.310 nan 0.000 0.547 883 N N 0.838 119.542 118.700 0.007 0.000 2.329 883 N HA 0.207 4.943 4.740 -0.007 0.000 0.237 883 N C -2.836 172.680 175.510 0.011 0.000 1.258 883 N CA -1.012 52.043 53.050 0.009 0.000 0.866 883 N CB -1.174 37.319 38.487 0.009 0.000 1.102 883 N HN 0.381 nan 8.380 nan 0.000 0.440 884 P HA 0.365 nan 4.420 nan 0.000 0.276 884 P C -1.069 176.244 177.300 0.021 0.000 1.252 884 P CA -0.527 62.584 63.100 0.018 0.000 0.802 884 P CB 0.721 32.434 31.700 0.021 0.000 1.035 885 A N 1.462 124.296 122.820 0.024 0.000 2.401 885 A HA 0.771 5.087 4.320 -0.007 0.000 0.310 885 A C -0.769 176.837 177.584 0.036 0.000 1.075 885 A CA -0.543 51.509 52.037 0.025 0.000 0.746 885 A CB 1.201 20.212 19.000 0.019 0.000 1.277 885 A HN 0.476 nan 8.150 nan 0.000 0.425 886 K N 0.395 120.821 120.400 0.044 0.000 2.542 886 K HA 0.551 4.867 4.320 -0.007 0.000 0.259 886 K C -1.637 175.005 176.600 0.070 0.000 0.932 886 K CA -0.361 55.965 56.287 0.064 0.000 0.820 886 K CB 2.632 35.167 32.500 0.059 0.000 1.345 886 K HN 0.794 nan 8.250 nan 0.000 0.432 887 E N 1.314 121.575 120.200 0.102 0.000 2.343 887 E HA 0.243 4.590 4.350 -0.007 0.000 0.286 887 E C -1.521 175.205 176.600 0.211 0.000 0.915 887 E CA -0.394 56.076 56.400 0.117 0.000 0.784 887 E CB 1.798 31.546 29.700 0.080 0.000 1.251 887 E HN 0.409 nan 8.360 nan 0.000 0.407 888 T N 3.501 118.177 114.554 0.205 0.000 2.918 888 T HA 0.692 5.038 4.350 -0.007 0.000 0.283 888 T C -0.895 174.043 174.700 0.396 0.000 1.001 888 T CA -0.191 62.061 62.100 0.253 0.000 1.041 888 T CB 0.268 69.216 68.868 0.133 0.000 1.028 888 T HN 0.396 nan 8.240 nan 0.000 0.511 889 F N -1.438 118.568 119.950 0.093 0.000 2.719 889 F HA 0.611 5.134 4.527 -0.007 0.000 0.309 889 F C -1.156 174.720 175.800 0.126 0.000 1.138 889 F CA -1.078 56.972 58.000 0.083 0.000 0.943 889 F CB 0.714 39.748 39.000 0.056 0.000 1.304 889 F HN 0.354 nan 8.300 nan 0.000 0.445 890 T N 1.972 116.539 114.554 0.021 0.000 2.772 890 T HA 0.502 4.848 4.350 -0.007 0.000 0.288 890 T C 0.169 174.885 174.700 0.027 0.000 0.994 890 T CA -0.308 61.759 62.100 -0.055 0.000 0.951 890 T CB 1.045 69.913 68.868 0.000 0.000 0.933 890 T HN 0.963 nan 8.240 nan 0.000 0.447 891 T N 0.000 114.550 114.554 -0.007 0.000 3.816 891 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 891 T CA 0.000 62.147 62.100 0.078 0.000 1.349 891 T CB 0.000 68.926 68.868 0.097 0.000 0.612 891 T HN 0.000 nan 8.240 nan 0.000 0.658