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 1mby_1_A DATA FIRST_RESID 845 DATA SEQUENCE SVFVKNVGWA TQLTSGAVWV QFNDGSQLVM QAGVSSISYT SPDGQTTRYG DATA SEQUENCE ENEKLPEYIK QKLQLLSSIL LMFSN 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 845 S HA 0.000 nan 4.470 nan 0.000 0.000 845 S C 0.000 174.702 174.600 0.170 0.000 0.000 845 S CA 0.000 58.279 58.200 0.132 0.000 0.000 845 S CB 0.000 63.287 63.200 0.144 0.000 0.000 846 V N 4.586 124.552 119.914 0.087 0.000 2.465 846 V HA 0.913 5.033 4.120 -0.001 0.000 0.279 846 V C -1.035 175.140 176.094 0.136 0.000 1.045 846 V CA -0.033 62.256 62.300 -0.019 0.000 0.938 846 V CB 0.328 32.072 31.823 -0.131 0.000 0.986 846 V HN 0.748 nan 8.190 nan 0.000 0.467 847 F N 3.784 123.796 119.950 0.104 0.000 2.668 847 F HA 0.757 5.283 4.527 -0.002 0.000 0.309 847 F C -0.756 175.173 175.800 0.214 0.000 1.117 847 F CA -1.378 56.703 58.000 0.135 0.000 0.951 847 F CB 1.044 40.081 39.000 0.063 0.000 1.323 847 F HN 0.275 nan 8.300 nan 0.000 0.451 848 V N 2.181 122.284 119.914 0.314 0.000 2.655 848 V HA 0.128 4.248 4.120 -0.001 0.000 0.300 848 V C 0.782 176.901 176.094 0.041 0.000 1.044 848 V CA 0.127 62.430 62.300 0.004 0.000 1.095 848 V CB 1.065 32.842 31.823 -0.077 0.000 0.952 848 V HN 0.999 nan 8.190 nan 0.000 0.485 849 K N 3.250 123.552 120.400 -0.164 0.000 2.325 849 K HA 0.205 4.525 4.320 -0.001 0.000 0.203 849 K C 0.197 176.714 176.600 -0.138 0.000 1.128 849 K CA 0.166 56.421 56.287 -0.053 0.000 0.931 849 K CB 0.544 32.994 32.500 -0.083 0.000 1.125 849 K HN 0.750 nan 8.250 nan 0.000 0.487 850 N N 0.385 118.863 118.700 -0.370 0.000 2.235 850 N HA 0.330 5.070 4.740 -0.001 0.000 0.293 850 N C -1.604 173.428 175.510 -0.795 0.000 1.083 850 N CA -0.503 52.239 53.050 -0.513 0.000 0.801 850 N CB 2.622 40.850 38.487 -0.431 0.000 1.559 850 N HN -0.138 nan 8.380 nan 0.000 0.472 851 V N -0.390 119.162 119.914 -0.603 0.000 2.925 851 V HA 0.940 5.060 4.120 -0.001 0.000 0.311 851 V C 0.131 176.099 176.094 -0.209 0.000 1.104 851 V CA -0.716 61.315 62.300 -0.450 0.000 0.954 851 V CB 2.262 33.923 31.823 -0.270 0.000 1.022 851 V HN 0.854 nan 8.190 nan 0.000 0.427 852 G N 1.606 110.435 108.800 0.047 0.000 2.692 852 G HA2 0.799 4.758 3.960 -0.001 0.000 0.291 852 G HA3 0.799 4.758 3.960 -0.001 0.000 0.291 852 G C -2.148 172.890 174.900 0.229 0.000 1.423 852 G CA -0.446 44.701 45.100 0.078 0.000 0.843 852 G HN 1.291 nan 8.290 nan 0.000 0.486 853 W N -1.067 120.273 121.300 0.067 0.000 3.066 853 W HA 0.849 5.510 4.660 0.001 0.000 0.330 853 W C -1.127 175.412 176.519 0.033 0.000 1.253 853 W CA -1.792 55.583 57.345 0.050 0.000 1.187 853 W CB 1.209 30.686 29.460 0.027 0.000 1.434 853 W HN 1.386 nan 8.180 nan 0.000 0.572 854 A N 2.216 125.304 122.820 0.447 0.000 2.442 854 A HA 0.753 5.073 4.320 -0.001 0.000 0.284 854 A C -0.614 177.091 177.584 0.203 0.000 1.058 854 A CA -0.176 52.043 52.037 0.303 0.000 0.738 854 A CB 0.843 19.935 19.000 0.152 0.000 1.242 854 A HN 1.225 nan 8.150 nan 0.000 0.421 855 T N -0.015 114.642 114.554 0.172 0.000 2.912 855 T HA 0.759 5.109 4.350 -0.001 0.000 0.288 855 T C 0.043 174.765 174.700 0.037 0.000 1.030 855 T CA -0.554 61.569 62.100 0.040 0.000 1.020 855 T CB 1.712 70.539 68.868 -0.068 0.000 1.056 855 T HN 0.659 nan 8.240 nan 0.000 0.480 856 Q N 0.475 120.279 119.800 0.006 0.000 3.081 856 Q HA 0.492 4.832 4.340 -0.001 0.000 0.204 856 Q C 1.410 177.400 176.000 -0.016 0.000 1.168 856 Q CA -0.816 54.988 55.803 0.002 0.000 0.349 856 Q CB 0.399 29.136 28.738 -0.001 0.000 5.722 856 Q HN 0.492 nan 8.270 nan 0.000 0.302 857 L N 0.324 121.531 121.223 -0.026 0.000 2.121 857 L HA 0.032 4.372 4.340 -0.001 0.000 0.200 857 L C 1.693 178.535 176.870 -0.047 0.000 1.077 857 L CA 1.623 56.440 54.840 -0.040 0.000 0.766 857 L CB 0.020 42.049 42.059 -0.050 0.000 0.931 857 L HN 0.674 nan 8.230 nan 0.000 0.452 858 T N -4.022 110.506 114.554 -0.043 0.000 3.288 858 T HA 0.272 4.622 4.350 -0.001 0.000 0.293 858 T C 0.117 174.795 174.700 -0.036 0.000 1.008 858 T CA -0.124 61.951 62.100 -0.043 0.000 0.929 858 T CB 0.126 68.969 68.868 -0.042 0.000 1.152 858 T HN 0.273 nan 8.240 nan 0.000 0.517 859 S N -1.010 114.669 115.700 -0.035 0.000 2.615 859 S HA 0.923 5.393 4.470 -0.001 0.000 0.269 859 S C -0.477 174.105 174.600 -0.030 0.000 1.161 859 S CA -0.413 57.770 58.200 -0.029 0.000 0.817 859 S CB 1.642 64.832 63.200 -0.016 0.000 1.131 859 S HN 0.991 nan 8.310 nan 0.000 0.467 860 G N -0.565 108.222 108.800 -0.022 0.000 2.495 860 G HA2 0.820 4.779 3.960 -0.001 0.000 0.294 860 G HA3 0.820 4.779 3.960 -0.001 0.000 0.294 860 G C -1.516 173.394 174.900 0.017 0.000 1.397 860 G CA -0.236 44.858 45.100 -0.010 0.000 0.790 860 G HN 1.571 nan 8.290 nan 0.000 0.486 861 A N -0.801 122.055 122.820 0.059 0.000 2.414 861 A HA 0.868 5.188 4.320 -0.001 0.000 0.306 861 A C -1.106 176.568 177.584 0.150 0.000 1.054 861 A CA -0.639 51.450 52.037 0.087 0.000 0.724 861 A CB 2.107 21.158 19.000 0.085 0.000 1.267 861 A HN 1.485 nan 8.150 nan 0.000 0.418 862 V N 1.151 121.157 119.914 0.153 0.000 2.735 862 V HA 0.626 4.746 4.120 -0.001 0.000 0.310 862 V C -0.984 175.252 176.094 0.236 0.000 1.061 862 V CA -0.384 62.041 62.300 0.208 0.000 0.913 862 V CB 1.799 33.704 31.823 0.137 0.000 1.005 862 V HN 1.004 nan 8.190 nan 0.000 0.428 863 W N 4.999 126.314 121.300 0.025 0.000 2.761 863 W HA 0.822 5.481 4.660 -0.002 0.000 0.340 863 W C -1.742 174.716 176.519 -0.101 0.000 1.072 863 W CA -0.679 56.646 57.345 -0.033 0.000 1.215 863 W CB 1.742 31.177 29.460 -0.043 0.000 1.420 863 W HN 0.394 nan 8.180 nan 0.000 0.519 864 V N 5.009 124.360 119.914 -0.938 0.000 2.851 864 V HA 0.339 4.458 4.120 -0.001 0.000 0.307 864 V C -1.033 174.191 176.094 -1.450 0.000 1.129 864 V CA -0.919 60.662 62.300 -1.199 0.000 0.932 864 V CB 1.668 33.018 31.823 -0.788 0.000 1.024 864 V HN 0.574 nan 8.190 nan 0.000 0.426 865 Q N 2.964 121.883 119.800 -1.467 0.000 2.330 865 Q HA 0.690 5.030 4.340 -0.001 0.000 0.269 865 Q C -1.713 173.839 176.000 -0.747 0.000 1.022 865 Q CA -0.448 54.822 55.803 -0.888 0.000 0.796 865 Q CB 1.697 30.082 28.738 -0.588 0.000 1.271 865 Q HN 0.594 nan 8.270 nan 0.000 0.450 866 F N 1.588 121.384 119.950 -0.257 0.000 2.375 866 F HA 0.234 4.761 4.527 -0.001 0.000 0.317 866 F C 1.851 177.470 175.800 -0.303 0.000 1.124 866 F CA -0.649 57.190 58.000 -0.269 0.000 1.050 866 F CB 0.529 39.392 39.000 -0.227 0.000 1.314 866 F HN 0.698 nan 8.300 nan 0.000 0.511 867 N N 0.792 119.313 118.700 -0.298 0.000 2.453 867 N HA -0.183 4.557 4.740 -0.001 0.000 0.183 867 N C 0.631 176.023 175.510 -0.198 0.000 1.041 867 N CA 1.403 54.194 53.050 -0.432 0.000 0.900 867 N CB -0.792 37.026 38.487 -1.114 0.000 0.961 867 N HN 0.708 nan 8.380 nan 0.000 0.443 868 D N -1.359 118.968 120.400 -0.122 0.000 2.349 868 D HA 0.140 4.779 4.640 -0.001 0.000 0.224 868 D C 1.280 177.573 176.300 -0.012 0.000 1.029 868 D CA 0.576 54.538 54.000 -0.063 0.000 0.879 868 D CB -0.409 40.349 40.800 -0.071 0.000 0.906 868 D HN 0.387 nan 8.370 nan 0.000 0.528 869 G N 0.050 108.855 108.800 0.009 0.000 2.195 869 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.246 869 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.246 869 G C 0.485 175.430 174.900 0.075 0.000 0.984 869 G CA 0.428 45.553 45.100 0.040 0.000 0.633 869 G HN 0.820 nan 8.290 nan 0.000 0.525 870 S N -0.433 115.326 115.700 0.099 0.000 2.624 870 S HA 0.735 5.205 4.470 -0.001 0.000 0.263 870 S C -0.167 174.550 174.600 0.194 0.000 1.287 870 S CA 0.168 58.450 58.200 0.138 0.000 0.990 870 S CB 1.654 64.919 63.200 0.109 0.000 0.950 870 S HN 0.688 nan 8.310 nan 0.000 0.561 871 Q N -0.076 119.834 119.800 0.184 0.000 2.377 871 Q HA 0.590 4.930 4.340 -0.001 0.000 0.279 871 Q C -1.605 174.489 176.000 0.157 0.000 1.049 871 Q CA -0.558 55.323 55.803 0.130 0.000 0.825 871 Q CB 2.149 31.036 28.738 0.249 0.000 1.401 871 Q HN 0.634 nan 8.270 nan 0.000 0.404 872 L N 1.367 122.641 121.223 0.086 0.000 2.365 872 L HA 0.745 5.085 4.340 -0.001 0.000 0.273 872 L C -1.044 175.912 176.870 0.144 0.000 1.000 872 L CA -1.095 53.818 54.840 0.122 0.000 0.819 872 L CB 2.158 44.297 42.059 0.133 0.000 1.284 872 L HN 0.331 nan 8.230 nan 0.000 0.418 873 V N 4.069 124.083 119.914 0.167 0.000 2.483 873 V HA 0.542 4.662 4.120 -0.001 0.000 0.297 873 V C -0.242 175.924 176.094 0.119 0.000 1.027 873 V CA -0.355 62.060 62.300 0.191 0.000 0.855 873 V CB 1.869 33.802 31.823 0.183 0.000 0.995 873 V HN 0.706 nan 8.190 nan 0.000 0.424 874 M N 4.288 123.952 119.600 0.108 0.000 2.530 874 M HA 0.604 5.084 4.480 -0.001 0.000 0.307 874 M C -0.967 175.371 176.300 0.063 0.000 1.161 874 M CA -0.601 54.743 55.300 0.073 0.000 0.903 874 M CB 2.727 35.364 32.600 0.061 0.000 1.711 874 M HN 0.493 nan 8.290 nan 0.000 0.451 875 Q N 1.026 120.852 119.800 0.043 0.000 2.342 875 Q HA 0.857 5.197 4.340 -0.001 0.000 0.267 875 Q C -1.176 174.833 176.000 0.016 0.000 1.038 875 Q CA -0.725 55.097 55.803 0.031 0.000 0.832 875 Q CB 2.858 31.612 28.738 0.027 0.000 1.323 875 Q HN 0.847 nan 8.270 nan 0.000 0.448 876 A N 0.863 123.685 122.820 0.004 0.000 2.485 876 A HA 0.998 5.318 4.320 -0.001 0.000 0.292 876 A C -0.855 176.719 177.584 -0.017 0.000 1.147 876 A CA -0.353 51.678 52.037 -0.010 0.000 0.750 876 A CB 2.096 21.081 19.000 -0.024 0.000 1.331 876 A HN 0.716 nan 8.150 nan 0.000 0.419 877 G N -1.106 107.682 108.800 -0.020 0.000 2.704 877 G HA2 0.561 4.521 3.960 -0.001 0.000 0.293 877 G HA3 0.561 4.521 3.960 -0.001 0.000 0.293 877 G C -1.526 173.361 174.900 -0.022 0.000 1.421 877 G CA -0.447 44.641 45.100 -0.021 0.000 0.870 877 G HN 0.971 nan 8.290 nan 0.000 0.492 878 V N 1.437 121.337 119.914 -0.023 0.000 2.461 878 V HA 0.290 4.409 4.120 -0.001 0.000 0.275 878 V C 1.357 177.448 176.094 -0.006 0.000 1.047 878 V CA 0.501 62.790 62.300 -0.018 0.000 0.955 878 V CB 1.237 33.047 31.823 -0.021 0.000 0.988 878 V HN 0.961 nan 8.190 nan 0.000 0.471 879 S N 2.190 117.890 115.700 -0.000 0.000 2.503 879 S HA 0.153 4.623 4.470 -0.001 0.000 0.217 879 S C 0.597 175.208 174.600 0.018 0.000 0.999 879 S CA 0.256 58.460 58.200 0.007 0.000 0.914 879 S CB 0.157 63.360 63.200 0.004 0.000 0.782 879 S HN 0.985 nan 8.310 nan 0.000 0.520 880 S N 0.263 115.978 115.700 0.024 0.000 2.542 880 S HA 0.674 5.144 4.470 -0.001 0.000 0.276 880 S C -1.360 173.276 174.600 0.060 0.000 1.148 880 S CA -1.052 57.175 58.200 0.045 0.000 0.886 880 S CB 0.771 63.993 63.200 0.036 0.000 1.109 880 S HN 0.273 nan 8.310 nan 0.000 0.458 881 I N 2.143 122.777 120.570 0.107 0.000 2.418 881 I HA 0.500 4.669 4.170 -0.001 0.000 0.287 881 I C -0.282 175.961 176.117 0.209 0.000 1.008 881 I CA -0.520 60.861 61.300 0.135 0.000 1.104 881 I CB 2.080 40.147 38.000 0.111 0.000 1.264 881 I HN 0.724 nan 8.210 nan 0.000 0.438 882 S N 6.414 122.214 115.700 0.166 0.000 2.520 882 S HA 0.391 4.861 4.470 -0.001 0.000 0.324 882 S C -1.123 173.608 174.600 0.217 0.000 1.069 882 S CA -0.360 57.938 58.200 0.164 0.000 1.121 882 S CB 0.261 63.509 63.200 0.080 0.000 0.971 882 S HN 0.410 nan 8.310 nan 0.000 0.463 883 Y N 4.069 124.464 120.300 0.158 0.000 2.331 883 Y HA 0.504 5.054 4.550 -0.001 0.000 0.338 883 Y C -0.158 175.819 175.900 0.128 0.000 0.992 883 Y CA -0.368 57.824 58.100 0.152 0.000 1.121 883 Y CB 1.356 39.949 38.460 0.222 0.000 1.184 883 Y HN 0.487 nan 8.280 nan 0.000 0.469 884 T N 5.589 119.837 114.554 -0.510 0.000 2.770 884 T HA 0.226 4.575 4.350 -0.001 0.000 0.297 884 T C -0.173 174.069 174.700 -0.764 0.000 0.997 884 T CA -0.531 61.310 62.100 -0.432 0.000 0.949 884 T CB 0.685 69.421 68.868 -0.219 0.000 0.941 884 T HN 0.720 nan 8.240 nan 0.000 0.457 885 S N 3.803 119.182 115.700 -0.535 0.000 2.589 885 S HA 0.169 4.639 4.470 -0.001 0.000 0.265 885 S C -1.329 173.166 174.600 -0.175 0.000 1.342 885 S CA -1.158 56.854 58.200 -0.313 0.000 1.005 885 S CB 0.461 63.658 63.200 -0.005 0.000 0.909 885 S HN 0.350 nan 8.310 nan 0.000 0.555 886 P HA -0.053 nan 4.420 nan 0.000 0.222 886 P C 0.434 177.709 177.300 -0.042 0.000 1.147 886 P CA 1.036 64.106 63.100 -0.050 0.000 0.790 886 P CB -0.114 31.577 31.700 -0.014 0.000 0.780 887 D N -1.844 118.534 120.400 -0.036 0.000 2.336 887 D HA 0.078 4.718 4.640 -0.001 0.000 0.229 887 D C 1.436 177.718 176.300 -0.029 0.000 1.061 887 D CA 0.558 54.543 54.000 -0.025 0.000 0.875 887 D CB -0.961 39.830 40.800 -0.014 0.000 0.904 887 D HN 0.194 nan 8.370 nan 0.000 0.525 888 G N -0.569 108.202 108.800 -0.048 0.000 2.199 888 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.254 888 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.254 888 G C 0.118 174.994 174.900 -0.040 0.000 0.982 888 G CA -0.069 45.003 45.100 -0.046 0.000 0.632 888 G HN 0.386 nan 8.290 nan 0.000 0.529 889 Q N 1.128 120.911 119.800 -0.028 0.000 2.286 889 Q HA 0.511 4.850 4.340 -0.001 0.000 0.257 889 Q C -0.092 175.903 176.000 -0.007 0.000 0.941 889 Q CA 0.429 56.229 55.803 -0.005 0.000 0.912 889 Q CB 1.299 30.051 28.738 0.023 0.000 1.192 889 Q HN 0.276 nan 8.270 nan 0.000 0.410 890 T N 2.209 116.764 114.554 0.001 0.000 2.824 890 T HA 0.529 4.879 4.350 -0.001 0.000 0.280 890 T C -0.389 174.335 174.700 0.040 0.000 0.995 890 T CA -0.399 61.708 62.100 0.012 0.000 1.009 890 T CB 1.119 69.983 68.868 -0.007 0.000 0.955 890 T HN 0.375 nan 8.240 nan 0.000 0.452 891 T N 3.227 117.840 114.554 0.098 0.000 2.881 891 T HA 0.488 4.838 4.350 -0.001 0.000 0.290 891 T C -0.431 174.238 174.700 -0.052 0.000 1.000 891 T CA -0.785 61.315 62.100 -0.001 0.000 0.978 891 T CB 1.663 70.560 68.868 0.048 0.000 0.997 891 T HN 0.430 nan 8.240 nan 0.000 0.443 892 R N 2.259 122.633 120.500 -0.210 0.000 2.407 892 R HA 0.512 4.852 4.340 -0.001 0.000 0.303 892 R C -1.524 174.560 176.300 -0.360 0.000 0.981 892 R CA -0.608 55.412 56.100 -0.134 0.000 0.905 892 R CB 0.730 30.992 30.300 -0.063 0.000 1.099 892 R HN 0.625 nan 8.270 nan 0.000 0.459 893 Y N 1.752 122.063 120.300 0.018 0.000 2.328 893 Y HA 0.383 4.933 4.550 -0.001 0.000 0.336 893 Y C 0.911 176.807 175.900 -0.007 0.000 0.960 893 Y CA -0.572 57.526 58.100 -0.003 0.000 1.134 893 Y CB 2.097 40.541 38.460 -0.026 0.000 1.166 893 Y HN 0.791 nan 8.280 nan 0.000 0.464 894 G N 1.126 109.982 108.800 0.094 0.000 2.651 894 G HA2 0.059 4.019 3.960 -0.001 0.000 0.260 894 G HA3 0.059 4.019 3.960 -0.001 0.000 0.260 894 G C 0.682 175.619 174.900 0.062 0.000 1.216 894 G CA -0.379 44.755 45.100 0.057 0.000 0.913 894 G HN 0.824 nan 8.290 nan 0.000 0.535 895 E N -0.378 119.843 120.200 0.035 0.000 2.153 895 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 895 E C 1.108 177.720 176.600 0.019 0.000 0.988 895 E CA 0.979 57.393 56.400 0.023 0.000 0.811 895 E CB 0.085 29.792 29.700 0.012 0.000 0.746 895 E HN 0.415 nan 8.360 nan 0.000 0.466 896 N N 1.064 119.777 118.700 0.021 0.000 2.295 896 N HA 0.065 4.805 4.740 -0.001 0.000 0.221 896 N C -0.908 174.618 175.510 0.025 0.000 1.129 896 N CA 0.287 53.347 53.050 0.017 0.000 0.836 896 N CB 0.546 39.040 38.487 0.011 0.000 1.040 896 N HN 0.230 nan 8.380 nan 0.000 0.494 897 E N 0.476 120.704 120.200 0.046 0.000 2.202 897 E HA 0.214 4.564 4.350 -0.001 0.000 0.272 897 E C -0.254 176.379 176.600 0.055 0.000 0.951 897 E CA -0.711 55.730 56.400 0.068 0.000 0.813 897 E CB 2.173 31.948 29.700 0.126 0.000 1.151 897 E HN -0.052 nan 8.360 nan 0.000 0.398 898 K N 2.817 123.241 120.400 0.039 0.000 2.350 898 K HA 0.175 4.495 4.320 -0.001 0.000 0.279 898 K C -0.700 175.871 176.600 -0.049 0.000 1.027 898 K CA -0.196 56.085 56.287 -0.009 0.000 0.969 898 K CB 0.464 32.958 32.500 -0.009 0.000 0.954 898 K HN 0.420 nan 8.250 nan 0.000 0.474 899 L N 6.800 127.928 121.223 -0.159 0.000 2.289 899 L HA 0.379 4.719 4.340 -0.001 0.000 0.285 899 L C -1.760 174.894 176.870 -0.360 0.000 1.049 899 L CA -2.278 52.342 54.840 -0.367 0.000 0.804 899 L CB 1.259 43.081 42.059 -0.394 0.000 1.195 899 L HN 0.654 nan 8.230 nan 0.000 0.428 900 P HA 0.033 nan 4.420 nan 0.000 0.272 900 P C 0.089 177.114 177.300 -0.459 0.000 1.230 900 P CA -0.304 62.543 63.100 -0.422 0.000 0.788 900 P CB 1.092 32.462 31.700 -0.550 0.000 0.949 901 E N 1.153 121.206 120.200 -0.246 0.000 2.118 901 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 901 E C 1.897 178.396 176.600 -0.168 0.000 0.992 901 E CA 1.672 57.974 56.400 -0.163 0.000 0.804 901 E CB -0.898 28.773 29.700 -0.048 0.000 0.741 901 E HN 0.663 nan 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-0.026 0.000 0.976 905 Q CA 1.319 57.097 55.803 -0.041 0.000 0.858 905 Q CB -0.058 28.673 28.738 -0.012 0.000 0.907 905 Q HN 0.258 nan 8.270 nan 0.000 0.433 906 K N 0.471 120.849 120.400 -0.036 0.000 2.116 906 K HA -0.018 4.302 4.320 -0.001 0.000 0.203 906 K C 2.021 178.614 176.600 -0.011 0.000 1.052 906 K CA 0.550 56.836 56.287 -0.001 0.000 0.952 906 K CB 0.080 32.597 32.500 0.029 0.000 0.729 906 K HN 0.116 nan 8.250 nan 0.000 0.446 907 L N 0.775 121.969 121.223 -0.049 0.000 2.083 907 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 907 L C 2.563 179.417 176.870 -0.026 0.000 1.083 907 L CA 1.075 55.889 54.840 -0.044 0.000 0.752 907 L CB -0.268 41.745 42.059 -0.076 0.000 0.899 907 L HN 0.193 nan 8.230 nan 0.000 0.433 908 Q N 0.523 120.307 119.800 -0.027 0.000 2.291 908 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 908 Q C 1.950 177.953 176.000 0.006 0.000 0.976 908 Q CA 1.447 57.243 55.803 -0.012 0.000 0.875 908 Q CB -0.289 28.441 28.738 -0.014 0.000 0.927 908 Q HN 0.513 nan 8.270 nan 0.000 0.450 909 L N -0.530 120.699 121.223 0.010 0.000 2.465 909 L HA -0.054 4.286 4.340 -0.001 0.000 0.224 909 L C 1.614 178.502 176.870 0.031 0.000 1.145 909 L CA 0.437 55.291 54.840 0.023 0.000 0.834 909 L CB -0.146 41.929 42.059 0.028 0.000 0.944 909 L HN 0.279 nan 8.230 nan 0.000 0.451 910 L N -1.604 119.633 121.223 0.022 0.000 2.416 910 L HA 0.087 4.427 4.340 -0.001 0.000 0.216 910 L C 1.096 177.989 176.870 0.038 0.000 1.098 910 L CA -0.161 54.694 54.840 0.025 0.000 0.840 910 L CB 0.016 42.075 42.059 -0.000 0.000 0.981 910 L HN 0.031 nan 8.230 nan 0.000 0.462 911 S N 0.846 116.566 115.700 0.033 0.000 2.544 911 S HA 0.261 4.731 4.470 -0.001 0.000 0.290 911 S C 0.296 174.954 174.600 0.098 0.000 1.276 911 S CA -0.096 58.134 58.200 0.050 0.000 1.075 911 S CB 0.338 63.558 63.200 0.033 0.000 0.849 911 S HN 0.463 nan 8.310 nan 0.000 0.494 912 S N 2.258 118.055 115.700 0.163 0.000 2.615 912 S HA 0.696 5.166 4.470 -0.001 0.000 0.269 912 S C -1.489 173.288 174.600 0.294 0.000 1.161 912 S CA -1.024 57.308 58.200 0.221 0.000 0.817 912 S CB 0.902 64.275 63.200 0.288 0.000 1.131 912 S HN 0.398 nan 8.310 nan 0.000 0.467 913 I N 1.791 122.460 120.570 0.165 0.000 2.436 913 I HA 0.605 4.774 4.170 -0.001 0.000 0.289 913 I C -0.884 175.148 176.117 -0.143 0.000 1.010 913 I CA -0.617 60.725 61.300 0.070 0.000 1.098 913 I CB 1.348 39.368 38.000 0.032 0.000 1.266 913 I HN 0.878 nan 8.210 nan 0.000 0.434 914 L N 7.166 128.107 121.223 -0.469 0.000 2.401 914 L HA 0.696 5.035 4.340 -0.001 0.000 0.266 914 L C -1.833 174.756 176.870 -0.467 0.000 0.991 914 L CA -0.457 53.989 54.840 -0.656 0.000 0.818 914 L CB 2.487 43.677 42.059 -1.448 0.000 1.321 914 L HN 0.468 nan 8.230 nan 0.000 0.413 915 L N 5.464 126.514 121.223 -0.288 0.000 2.438 915 L HA 0.604 4.943 4.340 -0.001 0.000 0.270 915 L C -0.896 175.828 176.870 -0.244 0.000 0.972 915 L CA -0.339 54.373 54.840 -0.214 0.000 0.831 915 L CB 2.069 44.164 42.059 0.059 0.000 1.273 915 L HN 0.708 nan 8.230 nan 0.000 0.405 916 M N 3.651 122.970 119.600 -0.468 0.000 2.327 916 M HA 0.614 5.094 4.480 -0.001 0.000 0.298 916 M C -1.945 174.044 176.300 -0.518 0.000 1.065 916 M CA -0.265 54.853 55.300 -0.304 0.000 0.916 916 M CB 1.833 34.300 32.600 -0.222 0.000 1.630 916 M HN 0.346 nan 8.290 nan 0.000 0.442 917 F N 1.213 121.162 119.950 -0.002 0.000 2.551 917 F HA 0.522 5.050 4.527 0.001 0.000 0.316 917 F C 0.236 176.042 175.800 0.010 0.000 1.089 917 F CA -0.858 57.151 58.000 0.016 0.000 0.915 917 F CB 2.138 41.163 39.000 0.041 0.000 1.186 917 F HN 0.408 nan 8.300 nan 0.000 0.456 918 S N 2.006 117.814 115.700 0.179 0.000 2.549 918 S HA 0.144 4.613 4.470 -0.001 0.000 0.283 918 S C -0.129 174.554 174.600 0.138 0.000 1.320 918 S CA -0.487 57.791 58.200 0.130 0.000 1.058 918 S CB 0.284 63.564 63.200 0.133 0.000 0.882 918 S HN 0.741 nan 8.310 nan 0.000 0.498 919 N N 0.000 118.756 118.700 0.094 0.000 1.763 919 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 919 N CA 0.000 53.090 53.050 0.068 0.000 0.885 919 N CB 0.000 38.518 38.487 0.052 0.000 1.341 919 N HN 0.000 nan 8.380 nan 0.000 0.667