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_M DATA FIRST_RESID 803 DATA SEQUENCE LDAPSQIEVK DVXXXTALIT WSXXXXXXEG 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 0.000 176.871 176.870 0.001 0.000 1.165 803 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 803 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 804 D N 2.052 122.457 120.400 0.008 0.000 2.078 804 D HA 0.151 4.792 4.640 0.001 0.000 0.193 804 D C 0.990 177.297 176.300 0.012 0.000 0.990 804 D CA 1.931 55.942 54.000 0.018 0.000 0.827 804 D CB 0.336 41.157 40.800 0.035 0.000 0.975 804 D HN 0.559 nan 8.370 nan 0.000 0.451 805 A N -0.615 122.201 122.820 -0.007 0.000 2.425 805 A HA -0.041 4.279 4.320 0.001 0.000 0.682 805 A C -2.406 175.158 177.584 -0.034 0.000 0.148 805 A CA -0.106 51.909 52.037 -0.037 0.000 0.059 805 A CB -1.786 17.199 19.000 -0.025 0.000 3.953 805 A HN 0.216 nan 8.150 nan 0.000 0.545 806 P HA 0.336 nan 4.420 nan 0.000 0.265 806 P C 0.824 178.144 177.300 0.034 0.000 1.193 806 P CA 0.441 63.474 63.100 -0.112 0.000 0.765 806 P CB 0.921 32.321 31.700 -0.501 0.000 0.823 807 S N 2.233 118.030 115.700 0.161 0.000 2.371 807 S HA -0.037 4.433 4.470 0.001 0.000 0.159 807 S C 1.480 176.163 174.600 0.138 0.000 1.281 807 S CA -0.037 58.236 58.200 0.123 0.000 2.161 807 S CB -0.612 62.655 63.200 0.112 0.000 0.406 807 S HN 0.430 nan 8.310 nan 0.000 0.374 808 Q N 0.770 120.652 119.800 0.137 0.000 1.800 808 Q HA 0.054 4.395 4.340 0.001 0.000 0.289 808 Q C 0.029 176.102 176.000 0.121 0.000 1.015 808 Q CA 1.733 57.599 55.803 0.106 0.000 0.890 808 Q CB -0.347 28.439 28.738 0.080 0.000 0.958 808 Q HN 0.553 nan 8.270 nan 0.000 0.416 809 I N 0.151 120.813 120.570 0.152 0.000 5.599 809 I HA -0.145 4.025 4.170 0.001 0.000 0.127 809 I C -0.057 176.110 176.117 0.084 0.000 1.815 809 I CA -0.274 61.118 61.300 0.154 0.000 2.037 809 I CB -1.538 36.544 38.000 0.136 0.000 3.364 809 I HN 0.508 nan 8.210 nan 0.000 0.169 810 E N 2.800 123.030 120.200 0.050 0.000 2.622 810 E HA 0.755 5.106 4.350 0.001 0.000 0.255 810 E C -0.510 176.056 176.600 -0.057 0.000 1.313 810 E CA -0.508 55.891 56.400 -0.001 0.000 1.011 810 E CB 2.249 31.942 29.700 -0.012 0.000 1.173 810 E HN 0.174 nan 8.360 nan 0.000 0.601 811 V N -0.816 119.035 119.914 -0.105 0.000 3.216 811 V HA 0.584 4.705 4.120 0.001 0.000 0.302 811 V C -0.962 175.029 176.094 -0.172 0.000 1.286 811 V CA -1.104 61.067 62.300 -0.215 0.000 1.048 811 V CB 2.107 33.675 31.823 -0.425 0.000 1.081 811 V HN 0.782 nan 8.190 nan 0.000 0.442 812 K N 0.246 120.524 120.400 -0.203 0.000 2.598 812 K HA 0.568 4.889 4.320 0.001 0.000 0.271 812 K C -1.605 174.913 176.600 -0.137 0.000 0.947 812 K CA -0.487 55.718 56.287 -0.136 0.000 0.854 812 K CB 1.782 34.221 32.500 -0.101 0.000 1.401 812 K HN 0.794 nan 8.250 nan 0.000 0.415 813 D N -0.531 119.816 120.400 -0.088 0.000 3.124 813 D HA -0.141 4.499 4.640 0.001 0.000 0.212 813 D C 0.433 176.706 176.300 -0.045 0.000 1.092 813 D CA 1.070 55.030 54.000 -0.066 0.000 0.939 813 D CB -2.471 38.282 40.800 -0.079 0.000 1.088 813 D HN 0.351 nan 8.370 nan 0.000 0.432 819 A N -0.219 122.516 122.820 -0.143 0.000 2.375 819 A HA 0.761 5.081 4.320 0.001 0.000 0.299 819 A C -2.299 175.108 177.584 -0.296 0.000 1.044 819 A CA -0.181 51.710 52.037 -0.242 0.000 0.585 819 A CB 0.381 19.137 19.000 -0.407 0.000 1.438 819 A HN 2.110 nan 8.150 nan 0.000 0.574 820 L N 0.243 121.267 121.223 -0.331 0.000 2.562 820 L HA 0.739 5.080 4.340 0.001 0.000 0.266 820 L C -1.939 174.801 176.870 -0.216 0.000 0.949 820 L CA -0.323 54.365 54.840 -0.253 0.000 0.879 820 L CB 1.571 43.511 42.059 -0.198 0.000 1.278 820 L HN 0.634 nan 8.230 nan 0.000 0.404 821 I N 3.857 124.361 120.570 -0.110 0.000 2.404 821 I HA 0.694 4.865 4.170 0.001 0.000 0.293 821 I C 0.095 176.283 176.117 0.117 0.000 0.992 821 I CA -0.145 61.166 61.300 0.019 0.000 1.149 821 I CB 1.766 39.839 38.000 0.121 0.000 1.315 821 I HN 0.791 nan 8.210 nan 0.000 0.446 822 T N 3.489 118.117 114.554 0.122 0.000 2.923 822 T HA 0.768 5.119 4.350 0.001 0.000 0.311 822 T C -1.321 173.467 174.700 0.148 0.000 1.183 822 T CA -0.500 61.573 62.100 -0.046 0.000 1.020 822 T CB 2.027 70.816 68.868 -0.132 0.000 1.165 822 T HN 0.775 nan 8.240 nan 0.000 0.482 823 W N 0.465 121.766 121.300 0.001 0.000 2.760 823 W HA 0.823 5.483 4.660 0.000 0.000 0.430 823 W C -1.439 175.083 176.519 0.005 0.000 1.072 823 W CA -0.793 56.555 57.345 0.006 0.000 1.181 823 W CB 0.377 29.845 29.460 0.014 0.000 1.466 823 W HN 0.812 nan 8.180 nan 0.000 0.597 832 G N 2.663 111.484 108.800 0.035 0.000 2.658 832 G HA2 0.699 4.660 3.960 0.001 0.000 0.292 832 G HA3 0.699 4.660 3.960 0.001 0.000 0.292 832 G C -1.381 173.531 174.900 0.020 0.000 1.320 832 G CA -0.624 44.505 45.100 0.048 0.000 0.933 832 G HN 0.325 nan 8.290 nan 0.000 0.476 833 I N -0.041 120.545 120.570 0.027 0.000 2.460 833 I HA 0.395 4.565 4.170 0.001 0.000 0.298 833 I C -0.006 176.059 176.117 -0.087 0.000 0.989 833 I CA -0.680 60.577 61.300 -0.071 0.000 1.173 833 I CB 2.065 39.977 38.000 -0.147 0.000 1.338 833 I HN 0.545 nan 8.210 nan 0.000 0.456 834 E N 6.235 126.359 120.200 -0.127 0.000 2.133 834 E HA 0.414 4.764 4.350 0.001 0.000 0.274 834 E C -1.639 174.874 176.600 -0.145 0.000 0.930 834 E CA -0.831 55.502 56.400 -0.111 0.000 0.770 834 E CB 1.347 30.997 29.700 -0.082 0.000 1.104 834 E HN 0.439 nan 8.360 nan 0.000 0.403 835 L N 4.436 125.576 121.223 -0.139 0.000 2.272 835 L HA 0.426 4.767 4.340 0.001 0.000 0.289 835 L C -1.066 175.764 176.870 -0.067 0.000 1.032 835 L CA 0.128 54.904 54.840 -0.107 0.000 0.810 835 L CB 1.617 43.611 42.059 -0.107 0.000 1.205 835 L HN 0.503 nan 8.230 nan 0.000 0.422 836 T N 5.492 120.031 114.554 -0.025 0.000 2.841 836 T HA 0.586 4.936 4.350 0.001 0.000 0.285 836 T C -1.227 173.517 174.700 0.073 0.000 0.991 836 T CA -0.207 61.862 62.100 -0.051 0.000 0.966 836 T CB 0.876 69.713 68.868 -0.051 0.000 0.962 836 T HN 0.460 nan 8.240 nan 0.000 0.438 837 Y N 0.390 120.739 120.300 0.082 0.000 2.581 837 Y HA 0.941 5.492 4.550 0.001 0.000 0.345 837 Y C -0.156 175.852 175.900 0.180 0.000 1.036 837 Y CA -1.238 56.955 58.100 0.156 0.000 1.042 837 Y CB 1.490 40.072 38.460 0.204 0.000 1.289 837 Y HN 0.952 nan 8.280 nan 0.000 0.471 838 G N 1.122 110.156 108.800 0.390 0.000 2.349 838 G HA2 0.335 4.295 3.960 0.001 0.000 0.294 838 G HA3 0.335 4.295 3.960 0.001 0.000 0.294 838 G C -1.793 173.170 174.900 0.104 0.000 1.380 838 G CA -1.173 44.109 45.100 0.303 0.000 0.811 838 G HN 0.869 nan 8.290 nan 0.000 0.519 839 I N 1.314 121.781 120.570 -0.172 0.000 2.662 839 I HA -0.018 4.152 4.170 0.001 0.000 0.285 839 I C 1.860 177.845 176.117 -0.219 0.000 1.161 839 I CA -0.109 60.940 61.300 -0.418 0.000 1.415 839 I CB 1.210 38.998 38.000 -0.354 0.000 1.385 839 I HN 0.705 nan 8.210 nan 0.000 0.552 840 K N 5.247 125.504 120.400 -0.239 0.000 2.074 840 K HA -0.225 4.096 4.320 0.001 0.000 0.209 840 K C 1.311 177.855 176.600 -0.094 0.000 1.048 840 K CA 1.905 58.118 56.287 -0.122 0.000 0.926 840 K CB 0.024 32.452 32.500 -0.120 0.000 0.713 840 K HN 0.636 nan 8.250 nan 0.000 0.444 841 D N -0.429 119.903 120.400 -0.114 0.000 2.165 841 D HA -0.018 4.623 4.640 0.001 0.000 0.213 841 D C -0.090 176.167 176.300 -0.071 0.000 0.983 841 D CA 0.931 54.882 54.000 -0.081 0.000 0.881 841 D CB 0.086 40.838 40.800 -0.080 0.000 1.028 841 D HN 0.014 nan 8.370 nan 0.000 0.457 842 V N 3.425 123.290 119.914 -0.082 0.000 2.585 842 V HA 0.020 4.141 4.120 0.001 0.000 0.296 842 V C -0.868 175.195 176.094 -0.051 0.000 1.035 842 V CA -0.764 61.499 62.300 -0.062 0.000 1.084 842 V CB 0.683 32.469 31.823 -0.060 0.000 0.953 842 V HN 0.178 nan 8.190 nan 0.000 0.483 843 P HA -0.014 nan 4.420 nan 0.000 0.214 843 P C 1.722 179.004 177.300 -0.030 0.000 1.162 843 P CA 1.523 64.604 63.100 -0.032 0.000 0.871 843 P CB -0.013 31.671 31.700 -0.026 0.000 0.783 844 G N 0.225 109.009 108.800 -0.026 0.000 2.507 844 G HA2 -0.166 3.794 3.960 0.001 0.000 0.221 844 G HA3 -0.166 3.794 3.960 0.001 0.000 0.221 844 G C -0.078 174.808 174.900 -0.024 0.000 1.119 844 G CA 0.907 45.993 45.100 -0.022 0.000 0.751 844 G HN 0.295 nan 8.290 nan 0.000 0.574 845 D N -0.483 119.902 120.400 -0.025 0.000 2.389 845 D HA 0.463 5.103 4.640 0.001 0.000 0.256 845 D C 0.255 176.532 176.300 -0.039 0.000 1.239 845 D CA -0.352 53.633 54.000 -0.025 0.000 0.925 845 D CB 1.290 42.086 40.800 -0.007 0.000 1.145 845 D HN 0.208 nan 8.370 nan 0.000 0.542 846 R N 0.025 120.485 120.500 -0.065 0.000 2.843 846 R HA 0.816 5.156 4.340 0.001 0.000 0.232 846 R C -0.132 176.049 176.300 -0.199 0.000 1.305 846 R CA -0.756 55.270 56.100 -0.123 0.000 1.096 846 R CB 0.983 31.215 30.300 -0.113 0.000 1.455 846 R HN -0.004 nan 8.270 nan 0.000 0.520 847 T N 1.049 115.370 114.554 -0.389 0.000 2.890 847 T HA 0.351 4.702 4.350 0.001 0.000 0.295 847 T C -1.092 173.372 174.700 -0.393 0.000 0.993 847 T CA -0.592 61.235 62.100 -0.455 0.000 0.979 847 T CB 1.459 69.802 68.868 -0.875 0.000 0.967 847 T HN 0.461 nan 8.240 nan 0.000 0.441 848 T N 4.835 119.267 114.554 -0.204 0.000 2.823 848 T HA 0.695 5.046 4.350 0.001 0.000 0.279 848 T C -0.461 174.167 174.700 -0.120 0.000 0.998 848 T CA -0.749 61.267 62.100 -0.141 0.000 0.994 848 T CB 0.836 69.645 68.868 -0.098 0.000 0.960 848 T HN 0.380 nan 8.240 nan 0.000 0.448 849 I N 2.396 122.884 120.570 -0.137 0.000 2.571 849 I HA 0.281 4.452 4.170 0.001 0.000 0.289 849 I C -0.660 175.379 176.117 -0.130 0.000 1.115 849 I CA -0.735 60.480 61.300 -0.141 0.000 1.045 849 I CB 2.284 40.120 38.000 -0.273 0.000 1.238 849 I HN 0.610 nan 8.210 nan 0.000 0.424 850 D N 6.737 127.092 120.400 -0.076 0.000 2.304 850 D HA 0.485 5.126 4.640 0.001 0.000 0.250 850 D C -0.212 176.072 176.300 -0.026 0.000 1.107 850 D CA -0.182 53.788 54.000 -0.051 0.000 0.885 850 D CB 2.408 43.191 40.800 -0.029 0.000 1.192 850 D HN 0.278 nan 8.370 nan 0.000 0.436 851 L N 1.218 122.443 121.223 0.003 0.000 2.344 851 L HA 0.260 4.600 4.340 0.001 0.000 0.272 851 L C 0.935 177.842 176.870 0.062 0.000 1.035 851 L CA -0.821 54.050 54.840 0.052 0.000 0.807 851 L CB 1.456 43.588 42.059 0.121 0.000 1.237 851 L HN 0.213 nan 8.230 nan 0.000 0.442 852 T N 0.486 115.081 114.554 0.069 0.000 2.939 852 T HA -0.059 4.291 4.350 0.001 0.000 0.319 852 T C 1.337 176.080 174.700 0.071 0.000 1.082 852 T CA 0.044 62.180 62.100 0.059 0.000 1.133 852 T CB 0.579 69.480 68.868 0.054 0.000 1.019 852 T HN 0.846 nan 8.240 nan 0.000 0.548 853 E N 2.150 122.384 120.200 0.057 0.000 2.169 853 E HA -0.271 4.079 4.350 0.001 0.000 0.202 853 E C 0.055 176.696 176.600 0.069 0.000 1.016 853 E CA 1.693 58.130 56.400 0.062 0.000 0.817 853 E CB -0.087 29.639 29.700 0.044 0.000 0.736 853 E HN 0.688 nan 8.360 nan 0.000 0.462 854 D N 1.496 121.926 120.400 0.051 0.000 3.088 854 D HA 0.211 4.852 4.640 0.001 0.000 0.310 854 D C -0.629 175.685 176.300 0.023 0.000 1.351 854 D CA -0.046 53.977 54.000 0.039 0.000 0.921 854 D CB 0.401 41.212 40.800 0.018 0.000 1.045 854 D HN 0.220 nan 8.370 nan 0.000 0.504 855 E N 0.694 120.929 120.200 0.059 0.000 2.187 855 E HA 0.244 4.594 4.350 0.001 0.000 0.268 855 E C 0.109 176.699 176.600 -0.017 0.000 0.896 855 E CA -0.505 55.914 56.400 0.032 0.000 0.766 855 E CB 1.651 31.422 29.700 0.117 0.000 1.142 855 E HN -0.047 nan 8.360 nan 0.000 0.408 856 N N 1.938 120.427 118.700 -0.351 0.000 2.143 856 N HA 0.030 4.770 4.740 0.001 0.000 0.222 856 N C -1.249 173.348 175.510 -1.521 0.000 1.264 856 N CA 0.170 52.654 53.050 -0.942 0.000 0.897 856 N CB 0.794 38.956 38.487 -0.541 0.000 1.092 856 N HN 0.503 nan 8.380 nan 0.000 0.516 857 Q N -1.254 118.014 119.800 -0.887 0.000 2.578 857 Q HA 0.405 4.746 4.340 0.001 0.000 0.284 857 Q C -1.968 174.061 176.000 0.047 0.000 0.960 857 Q CA -0.903 54.613 55.803 -0.478 0.000 0.809 857 Q CB 1.482 30.010 28.738 -0.349 0.000 1.462 857 Q HN 0.038 nan 8.270 nan 0.000 0.392 858 Y N 0.126 120.434 120.300 0.015 0.000 2.470 858 Y HA 0.674 5.225 4.550 0.001 0.000 0.341 858 Y C -1.242 174.646 175.900 -0.021 0.000 1.021 858 Y CA -0.719 57.417 58.100 0.060 0.000 1.025 858 Y CB 2.851 41.422 38.460 0.185 0.000 1.266 858 Y HN 0.811 nan 8.280 nan 0.000 0.448 859 S N 6.720 121.827 115.700 -0.989 0.000 2.466 859 S HA 0.549 5.020 4.470 0.001 0.000 0.313 859 S C -0.683 173.526 174.600 -0.651 0.000 1.078 859 S CA -0.462 57.355 58.200 -0.639 0.000 1.115 859 S CB -0.787 62.141 63.200 -0.453 0.000 1.006 859 S HN 0.525 nan 8.310 nan 0.000 0.487 860 I N 3.714 124.036 120.570 -0.413 0.000 2.499 860 I HA 0.586 4.756 4.170 0.001 0.000 0.296 860 I C 1.097 177.078 176.117 -0.227 0.000 0.992 860 I CA -0.405 60.691 61.300 -0.340 0.000 1.297 860 I CB 1.513 39.199 38.000 -0.524 0.000 1.410 860 I HN 0.634 nan 8.210 nan 0.000 0.507 861 G N 1.721 110.440 108.800 -0.134 0.000 3.140 861 G HA2 0.317 4.277 3.960 0.001 0.000 0.271 861 G HA3 0.317 4.277 3.960 0.001 0.000 0.271 861 G C -0.600 174.303 174.900 0.005 0.000 1.370 861 G CA -0.955 44.115 45.100 -0.050 0.000 1.014 861 G HN 0.700 nan 8.290 nan 0.000 0.541 862 N N -0.940 117.779 118.700 0.032 0.000 2.712 862 N HA -0.153 4.588 4.740 0.001 0.000 0.263 862 N C -0.418 175.155 175.510 0.105 0.000 0.954 862 N CA 0.460 53.552 53.050 0.069 0.000 0.812 862 N CB -0.907 37.632 38.487 0.087 0.000 0.912 862 N HN 0.319 nan 8.380 nan 0.000 0.551 863 L N 0.064 121.332 121.223 0.074 0.000 2.321 863 L HA 0.243 4.584 4.340 0.001 0.000 0.272 863 L C 0.445 177.422 176.870 0.178 0.000 1.050 863 L CA -0.977 53.929 54.840 0.110 0.000 0.893 863 L CB 0.655 42.663 42.059 -0.085 0.000 1.272 863 L HN 0.142 nan 8.230 nan 0.000 0.435 864 K N 3.451 123.978 120.400 0.211 0.000 2.526 864 K HA -0.155 4.166 4.320 0.001 0.000 0.267 864 K C -2.222 174.465 176.600 0.146 0.000 1.009 864 K CA -0.164 56.213 56.287 0.149 0.000 1.120 864 K CB -0.052 32.514 32.500 0.110 0.000 0.797 864 K HN 0.210 nan 8.250 nan 0.000 0.476 865 P HA -0.085 nan 4.420 nan 0.000 0.270 865 P C -0.455 176.887 177.300 0.068 0.000 1.221 865 P CA 0.215 63.363 63.100 0.080 0.000 0.788 865 P CB 0.375 32.106 31.700 0.053 0.000 0.904 866 D N -1.572 118.864 120.400 0.061 0.000 2.860 866 D HA -0.160 4.480 4.640 0.001 0.000 0.229 866 D C -0.780 175.524 176.300 0.005 0.000 1.169 866 D CA 1.252 55.273 54.000 0.035 0.000 0.737 866 D CB -1.364 39.449 40.800 0.021 0.000 1.080 866 D HN 0.233 nan 8.370 nan 0.000 0.424 867 T N 0.752 115.312 114.554 0.009 0.000 2.767 867 T HA 0.242 4.592 4.350 0.001 0.000 0.284 867 T C 0.106 174.715 174.700 -0.152 0.000 0.973 867 T CA -0.641 61.391 62.100 -0.113 0.000 0.996 867 T CB 1.679 70.414 68.868 -0.223 0.000 0.927 867 T HN 0.052 nan 8.240 nan 0.000 0.456 868 E N 2.480 122.566 120.200 -0.189 0.000 2.328 868 E HA 0.114 4.465 4.350 0.001 0.000 0.265 868 E C -0.994 175.410 176.600 -0.328 0.000 1.057 868 E CA 0.040 56.332 56.400 -0.180 0.000 0.916 868 E CB 0.371 30.002 29.700 -0.116 0.000 0.993 868 E HN 0.531 nan 8.360 nan 0.000 0.446 869 Y N 2.135 122.195 120.300 -0.401 0.000 2.420 869 Y HA 0.205 4.756 4.550 0.001 0.000 0.334 869 Y C 0.460 176.263 175.900 -0.161 0.000 1.094 869 Y CA -0.571 57.311 58.100 -0.362 0.000 1.126 869 Y CB 1.446 39.455 38.460 -0.751 0.000 1.217 869 Y HN 0.450 nan 8.280 nan 0.000 0.462 870 E N 1.782 122.059 120.200 0.127 0.000 2.175 870 E HA 0.461 4.811 4.350 0.001 0.000 0.278 870 E C -1.516 175.238 176.600 0.256 0.000 0.969 870 E CA -0.552 55.937 56.400 0.147 0.000 0.796 870 E CB 1.308 31.055 29.700 0.078 0.000 1.104 870 E HN 0.365 nan 8.360 nan 0.000 0.395 871 V N 3.084 123.151 119.914 0.254 0.000 2.398 871 V HA 0.279 4.399 4.120 0.001 0.000 0.286 871 V C -0.080 176.092 176.094 0.131 0.000 1.026 871 V CA -0.425 62.026 62.300 0.252 0.000 0.868 871 V CB 1.607 33.601 31.823 0.286 0.000 0.982 871 V HN 0.520 nan 8.190 nan 0.000 0.443 872 S N 4.738 120.490 115.700 0.087 0.000 2.502 872 S HA 0.837 5.308 4.470 0.001 0.000 0.304 872 S C -1.192 173.374 174.600 -0.057 0.000 1.097 872 S CA -0.427 57.778 58.200 0.009 0.000 1.045 872 S CB 1.095 64.294 63.200 -0.001 0.000 1.019 872 S HN 0.476 nan 8.310 nan 0.000 0.481 873 L N 5.423 126.575 121.223 -0.119 0.000 2.409 873 L HA 0.682 5.022 4.340 0.001 0.000 0.272 873 L C -0.783 175.961 176.870 -0.210 0.000 0.980 873 L CA -0.252 54.444 54.840 -0.240 0.000 0.826 873 L CB 1.659 43.467 42.059 -0.418 0.000 1.268 873 L HN 0.675 nan 8.230 nan 0.000 0.407 874 I N -0.684 119.771 120.570 -0.192 0.000 2.892 874 I HA 0.730 4.901 4.170 0.001 0.000 0.306 874 I C 0.078 176.101 176.117 -0.157 0.000 1.078 874 I CA -0.899 60.315 61.300 -0.143 0.000 1.032 874 I CB 2.158 40.102 38.000 -0.094 0.000 1.229 874 I HN 0.497 nan 8.210 nan 0.000 0.435 875 S N 3.474 119.105 115.700 -0.114 0.000 2.562 875 S HA 0.553 5.023 4.470 0.001 0.000 0.275 875 S C -0.338 174.234 174.600 -0.047 0.000 1.281 875 S CA -0.576 57.581 58.200 -0.072 0.000 1.045 875 S CB 0.594 63.766 63.200 -0.047 0.000 0.962 875 S HN 0.687 nan 8.310 nan 0.000 0.503 876 R N 2.166 122.648 120.500 -0.030 0.000 2.686 876 R HA 0.496 4.836 4.340 0.001 0.000 0.286 876 R C -0.912 175.383 176.300 -0.008 0.000 0.969 876 R CA -0.839 55.249 56.100 -0.021 0.000 0.898 876 R CB 1.942 32.228 30.300 -0.024 0.000 1.183 876 R HN 0.698 nan 8.270 nan 0.000 0.456 877 R N 0.982 121.478 120.500 -0.006 0.000 2.507 877 R HA 0.326 4.667 4.340 0.001 0.000 0.298 877 R C 0.094 176.393 176.300 -0.002 0.000 1.087 877 R CA 0.584 56.684 56.100 -0.000 0.000 0.917 877 R CB 1.322 31.623 30.300 0.002 0.000 1.173 877 R HN 0.929 nan 8.270 nan 0.000 0.472 878 G N 3.056 111.854 108.800 -0.002 0.000 2.556 878 G HA2 -0.358 3.602 3.960 0.001 0.000 0.283 878 G HA3 -0.358 3.602 3.960 0.001 0.000 0.283 878 G C 0.011 174.907 174.900 -0.006 0.000 1.177 878 G CA 0.450 45.549 45.100 -0.003 0.000 0.978 878 G HN 0.633 nan 8.290 nan 0.000 0.554 879 D N 1.284 121.681 120.400 -0.006 0.000 2.319 879 D HA 0.358 4.999 4.640 0.001 0.000 0.230 879 D C 1.031 177.326 176.300 -0.009 0.000 1.094 879 D CA 0.562 54.557 54.000 -0.008 0.000 0.856 879 D CB 0.122 40.918 40.800 -0.006 0.000 0.915 879 D HN 0.345 nan 8.370 nan 0.000 0.517 880 M N -0.288 119.306 119.600 -0.010 0.000 2.528 880 M HA 0.363 4.843 4.480 0.001 0.000 0.321 880 M C -0.383 175.908 176.300 -0.016 0.000 1.153 880 M CA -0.306 54.987 55.300 -0.011 0.000 0.951 880 M CB 2.448 35.043 32.600 -0.008 0.000 1.705 880 M HN -0.328 nan 8.290 nan 0.000 0.451 881 S N 0.301 115.989 115.700 -0.019 0.000 2.632 881 S HA 0.768 5.239 4.470 0.001 0.000 0.289 881 S C -1.051 173.533 174.600 -0.026 0.000 1.115 881 S CA -0.768 57.416 58.200 -0.027 0.000 0.889 881 S CB 2.006 65.189 63.200 -0.027 0.000 1.116 881 S HN 0.746 nan 8.310 nan 0.000 0.486 882 S N 1.892 117.571 115.700 -0.035 0.000 2.648 882 S HA 0.561 5.032 4.470 0.001 0.000 0.305 882 S C -0.497 174.081 174.600 -0.037 0.000 1.094 882 S CA -0.833 57.347 58.200 -0.033 0.000 0.983 882 S CB 0.624 63.800 63.200 -0.041 0.000 1.101 882 S HN 0.585 nan 8.310 nan 0.000 0.514 883 N N 2.530 121.212 118.700 -0.030 0.000 2.225 883 N HA 0.167 4.908 4.740 0.001 0.000 0.257 883 N C -2.601 172.883 175.510 -0.044 0.000 1.252 883 N CA -0.629 52.403 53.050 -0.030 0.000 0.833 883 N CB -0.238 38.236 38.487 -0.022 0.000 1.068 883 N HN 0.474 nan 8.380 nan 0.000 0.468 884 P HA 0.097 nan 4.420 nan 0.000 0.267 884 P C -1.043 176.230 177.300 -0.044 0.000 1.205 884 P CA -0.109 62.960 63.100 -0.051 0.000 0.765 884 P CB 0.538 32.217 31.700 -0.036 0.000 0.828 885 A N 4.105 126.887 122.820 -0.063 0.000 2.328 885 A HA 0.460 4.781 4.320 0.001 0.000 0.284 885 A C 0.021 177.594 177.584 -0.019 0.000 1.160 885 A CA -0.218 51.794 52.037 -0.040 0.000 0.818 885 A CB 0.185 19.151 19.000 -0.057 0.000 1.087 885 A HN 0.439 nan 8.150 nan 0.000 0.504 886 K N 1.007 121.414 120.400 0.012 0.000 2.328 886 K HA 0.624 4.945 4.320 0.001 0.000 0.246 886 K C -0.806 175.835 176.600 0.067 0.000 0.955 886 K CA -0.506 55.804 56.287 0.038 0.000 0.817 886 K CB 2.290 34.810 32.500 0.034 0.000 1.208 886 K HN 0.784 nan 8.250 nan 0.000 0.432 887 E N 0.973 121.236 120.200 0.106 0.000 2.321 887 E HA 0.239 4.590 4.350 0.001 0.000 0.278 887 E C -1.484 175.231 176.600 0.191 0.000 0.902 887 E CA -0.556 55.930 56.400 0.143 0.000 0.758 887 E CB 2.064 31.860 29.700 0.160 0.000 1.213 887 E HN 0.463 nan 8.360 nan 0.000 0.426 888 T N 4.651 119.306 114.554 0.168 0.000 2.756 888 T HA 0.472 4.822 4.350 0.001 0.000 0.290 888 T C -0.717 174.120 174.700 0.228 0.000 0.985 888 T CA -0.392 61.798 62.100 0.150 0.000 0.955 888 T CB -0.193 68.726 68.868 0.084 0.000 0.930 888 T HN 0.361 nan 8.240 nan 0.000 0.451 889 F N 0.715 120.737 119.950 0.120 0.000 2.620 889 F HA 0.859 5.387 4.527 0.001 0.000 0.320 889 F C -0.888 175.002 175.800 0.151 0.000 1.069 889 F CA -0.854 57.208 58.000 0.104 0.000 0.953 889 F CB 1.692 40.733 39.000 0.069 0.000 1.322 889 F HN 0.316 nan 8.300 nan 0.000 0.479 890 T N 1.269 115.966 114.554 0.239 0.000 2.928 890 T HA 0.386 4.737 4.350 0.001 0.000 0.296 890 T C -0.418 174.425 174.700 0.238 0.000 1.000 890 T CA -0.734 61.432 62.100 0.109 0.000 0.989 890 T CB 1.378 70.290 68.868 0.074 0.000 1.005 890 T HN 0.850 nan 8.240 nan 0.000 0.442 891 T N 0.000 114.679 114.554 0.209 0.000 3.816 891 T HA 0.000 4.351 4.350 0.001 0.000 0.228 891 T CA 0.000 62.219 62.100 0.198 0.000 1.349 891 T CB 0.000 68.967 68.868 0.165 0.000 0.612 891 T HN 0.000 nan 8.240 nan 0.000 0.658