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 3d1m_1_D DATA FIRST_RESID 826 DATA SEQUENCE PITGPHIAYT EAVSDTQIML KWTYIPSSNN NTPIQGFYIY YRPTDSDNDS DATA SEQUENCE DYKRDVVEGS KQWHMIGHLQ PETSYDIKMQ CFNEGGESEF SNVMICETK 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 826 P HA 0.000 nan 4.420 nan 0.000 0.216 826 P C 0.000 177.310 177.300 0.016 0.000 1.155 826 P CA 0.000 63.105 63.100 0.008 0.000 0.800 826 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 827 I N -2.296 118.299 120.570 0.041 0.000 4.082 827 I HA 0.260 4.429 4.170 -0.001 0.000 0.337 827 I C 0.019 176.173 176.117 0.062 0.000 1.352 827 I CA -0.117 61.204 61.300 0.035 0.000 1.097 827 I CB 0.645 38.660 38.000 0.024 0.000 1.048 827 I HN 0.085 nan 8.210 nan 0.000 0.393 828 T N 1.867 116.488 114.554 0.112 0.000 2.792 828 T HA 0.654 5.004 4.350 -0.001 0.000 0.280 828 T C 0.308 175.141 174.700 0.221 0.000 0.990 828 T CA -0.471 61.723 62.100 0.157 0.000 0.960 828 T CB 1.720 70.685 68.868 0.161 0.000 0.939 828 T HN 0.384 nan 8.240 nan 0.000 0.439 829 G N 3.551 112.455 108.800 0.173 0.000 2.502 829 G HA2 0.635 4.594 3.960 -0.001 0.000 0.305 829 G HA3 0.635 4.594 3.960 -0.001 0.000 0.305 829 G C -2.677 172.383 174.900 0.267 0.000 1.190 829 G CA -1.450 43.745 45.100 0.158 0.000 0.933 829 G HN 0.406 nan 8.290 nan 0.000 0.503 830 P HA 0.234 nan 4.420 nan 0.000 0.274 830 P C -1.015 176.437 177.300 0.253 0.000 1.256 830 P CA -0.220 63.041 63.100 0.270 0.000 0.795 830 P CB 0.682 32.358 31.700 -0.040 0.000 1.038 831 H N -0.411 118.775 119.070 0.194 0.000 2.529 831 H HA 0.493 5.048 4.556 -0.001 0.000 0.348 831 H C -0.613 174.822 175.328 0.178 0.000 1.079 831 H CA -0.659 55.483 56.048 0.157 0.000 1.198 831 H CB 0.316 30.161 29.762 0.138 0.000 1.521 831 H HN 0.165 nan 8.280 nan 0.000 0.514 832 I N 5.546 125.952 120.570 -0.272 0.000 2.363 832 I HA 0.140 4.309 4.170 -0.001 0.000 0.292 832 I C 1.143 177.205 176.117 -0.092 0.000 1.075 832 I CA 0.073 61.316 61.300 -0.095 0.000 1.333 832 I CB 1.291 39.254 38.000 -0.062 0.000 1.415 832 I HN 0.817 nan 8.210 nan 0.000 0.502 833 A N 7.518 130.380 122.820 0.070 0.000 1.897 833 A HA -0.008 4.312 4.320 -0.001 0.000 0.215 833 A C 0.527 178.229 177.584 0.197 0.000 1.181 833 A CA 1.270 53.401 52.037 0.157 0.000 0.620 833 A CB -0.037 19.045 19.000 0.138 0.000 0.821 833 A HN 0.792 nan 8.150 nan 0.000 0.443 834 Y N -3.115 117.240 120.300 0.091 0.000 2.641 834 Y HA 0.567 5.116 4.550 -0.001 0.000 0.333 834 Y C -0.878 175.070 175.900 0.080 0.000 1.174 834 Y CA -0.720 57.422 58.100 0.070 0.000 1.057 834 Y CB 0.623 39.111 38.460 0.047 0.000 1.322 834 Y HN 0.034 nan 8.280 nan 0.000 0.457 835 T N -0.095 114.649 114.554 0.318 0.000 2.886 835 T HA 0.662 5.012 4.350 -0.001 0.000 0.292 835 T C -1.289 173.564 174.700 0.254 0.000 1.012 835 T CA -0.666 61.579 62.100 0.242 0.000 0.982 835 T CB 2.235 71.193 68.868 0.151 0.000 1.018 835 T HN 0.908 nan 8.240 nan 0.000 0.451 836 E N 1.374 121.706 120.200 0.221 0.000 2.290 836 E HA 0.580 4.930 4.350 -0.001 0.000 0.274 836 E C -0.704 175.938 176.600 0.070 0.000 0.889 836 E CA -0.989 55.483 56.400 0.120 0.000 0.760 836 E CB 1.837 31.579 29.700 0.071 0.000 1.206 836 E HN 1.016 nan 8.360 nan 0.000 0.419 837 A N 2.834 125.680 122.820 0.044 0.000 2.520 837 A HA 0.226 4.545 4.320 -0.001 0.000 0.245 837 A C 0.977 178.561 177.584 0.000 0.000 1.072 837 A CA 0.209 52.258 52.037 0.019 0.000 0.761 837 A CB 0.309 19.325 19.000 0.025 0.000 1.004 837 A HN 0.707 nan 8.150 nan 0.000 0.499 838 V N 0.424 120.328 119.914 -0.016 0.000 3.621 838 V HA 0.337 4.456 4.120 -0.001 0.000 0.263 838 V C 0.662 176.738 176.094 -0.030 0.000 1.272 838 V CA 1.169 63.452 62.300 -0.028 0.000 1.080 838 V CB -1.325 30.476 31.823 -0.037 0.000 0.816 838 V HN 1.373 nan 8.190 nan 0.000 0.451 839 S N 0.314 115.996 115.700 -0.030 0.000 2.757 839 S HA 0.296 4.765 4.470 -0.001 0.000 0.285 839 S C 0.216 174.807 174.600 -0.016 0.000 1.196 839 S CA 0.201 58.385 58.200 -0.027 0.000 0.856 839 S CB 1.094 64.271 63.200 -0.040 0.000 1.212 839 S HN 0.343 nan 8.310 nan 0.000 0.516 840 D N 0.470 120.864 120.400 -0.010 0.000 2.371 840 D HA -0.011 4.628 4.640 -0.001 0.000 0.221 840 D C 1.323 177.626 176.300 0.005 0.000 0.986 840 D CA 1.523 55.527 54.000 0.007 0.000 0.899 840 D CB -0.576 40.230 40.800 0.011 0.000 0.902 840 D HN 0.752 nan 8.370 nan 0.000 0.530 841 T N -4.593 109.942 114.554 -0.032 0.000 3.087 841 T HA 0.243 4.592 4.350 -0.001 0.000 0.283 841 T C 0.315 174.938 174.700 -0.130 0.000 0.956 841 T CA -0.536 61.528 62.100 -0.061 0.000 0.894 841 T CB 0.351 69.174 68.868 -0.074 0.000 1.160 841 T HN 0.033 nan 8.240 nan 0.000 0.532 842 Q N 0.512 120.242 119.800 -0.117 0.000 2.345 842 Q HA 0.705 5.044 4.340 -0.001 0.000 0.275 842 Q C -1.622 174.310 176.000 -0.113 0.000 1.063 842 Q CA -0.705 55.008 55.803 -0.149 0.000 0.819 842 Q CB 3.000 31.661 28.738 -0.129 0.000 1.356 842 Q HN 0.368 nan 8.270 nan 0.000 0.418 843 I N 2.190 122.676 120.570 -0.140 0.000 2.466 843 I HA 0.364 4.533 4.170 -0.001 0.000 0.289 843 I C -0.923 175.171 176.117 -0.040 0.000 1.026 843 I CA -1.006 60.251 61.300 -0.071 0.000 1.078 843 I CB 1.855 39.807 38.000 -0.080 0.000 1.249 843 I HN 0.523 nan 8.210 nan 0.000 0.429 844 M N 8.511 128.133 119.600 0.036 0.000 2.216 844 M HA 0.582 5.061 4.480 -0.001 0.000 0.356 844 M C -1.216 175.162 176.300 0.131 0.000 1.205 844 M CA -0.080 55.279 55.300 0.098 0.000 1.122 844 M CB 0.853 33.524 32.600 0.118 0.000 1.571 844 M HN 0.472 nan 8.290 nan 0.000 0.464 845 L N 2.339 123.646 121.223 0.140 0.000 2.388 845 L HA 0.813 5.152 4.340 -0.001 0.000 0.264 845 L C -1.108 175.752 176.870 -0.016 0.000 0.998 845 L CA -0.870 54.009 54.840 0.065 0.000 0.817 845 L CB 1.912 44.077 42.059 0.177 0.000 1.338 845 L HN 0.658 nan 8.230 nan 0.000 0.414 846 K N 2.271 122.441 120.400 -0.384 0.000 2.427 846 K HA 0.499 4.818 4.320 -0.001 0.000 0.252 846 K C -1.942 174.540 176.600 -0.197 0.000 0.931 846 K CA -0.307 55.696 56.287 -0.474 0.000 0.793 846 K CB 2.066 34.011 32.500 -0.926 0.000 1.211 846 K HN 0.899 nan 8.250 nan 0.000 0.426 847 W N 0.939 122.133 121.300 -0.178 0.000 2.967 847 W HA 0.636 5.295 4.660 -0.001 0.000 0.342 847 W C -0.777 175.714 176.519 -0.047 0.000 1.162 847 W CA -0.960 56.313 57.345 -0.120 0.000 1.085 847 W CB 0.203 29.555 29.460 -0.180 0.000 1.460 847 W HN 0.522 nan 8.180 nan 0.000 0.584 848 T N -0.654 114.094 114.554 0.323 0.000 2.885 848 T HA 0.645 4.995 4.350 -0.001 0.000 0.285 848 T C -1.882 173.092 174.700 0.457 0.000 1.019 848 T CA -0.591 61.663 62.100 0.257 0.000 1.010 848 T CB 2.022 71.001 68.868 0.185 0.000 1.022 848 T HN 0.831 nan 8.240 nan 0.000 0.466 849 Y N 2.719 123.174 120.300 0.258 0.000 2.399 849 Y HA 0.558 5.107 4.550 -0.002 0.000 0.327 849 Y C -1.935 174.078 175.900 0.189 0.000 1.111 849 Y CA -1.864 56.400 58.100 0.273 0.000 1.047 849 Y CB 1.332 40.065 38.460 0.454 0.000 1.259 849 Y HN 0.701 nan 8.280 nan 0.000 0.434 850 I N 9.202 129.420 120.570 -0.587 0.000 2.330 850 I HA 0.302 4.472 4.170 -0.001 0.000 0.286 850 I C -2.011 173.666 176.117 -0.732 0.000 1.025 850 I CA -2.771 58.264 61.300 -0.442 0.000 1.197 850 I CB 1.136 39.008 38.000 -0.212 0.000 1.358 850 I HN 0.532 nan 8.210 nan 0.000 0.467 851 P HA -0.171 nan 4.420 nan 0.000 0.216 851 P C 1.658 178.863 177.300 -0.159 0.000 1.153 851 P CA 1.516 64.463 63.100 -0.254 0.000 0.858 851 P CB 0.229 31.902 31.700 -0.045 0.000 0.789 852 S N -0.768 114.853 115.700 -0.132 0.000 2.469 852 S HA -0.129 4.341 4.470 -0.001 0.000 0.238 852 S C 1.925 176.480 174.600 -0.074 0.000 0.998 852 S CA 1.268 59.422 58.200 -0.078 0.000 0.957 852 S CB -1.562 61.602 63.200 -0.059 0.000 0.764 852 S HN 0.280 nan 8.310 nan 0.000 0.514 853 S N 1.779 117.405 115.700 -0.123 0.000 2.474 853 S HA 0.068 4.537 4.470 -0.001 0.000 0.235 853 S C 0.979 175.574 174.600 -0.009 0.000 0.997 853 S CA 0.421 58.579 58.200 -0.070 0.000 0.949 853 S CB -0.408 62.739 63.200 -0.090 0.000 0.766 853 S HN 0.519 nan 8.310 nan 0.000 0.517 854 N N 2.008 120.711 118.700 0.005 0.000 2.480 854 N HA 0.281 5.020 4.740 -0.001 0.000 0.281 854 N C -0.798 174.728 175.510 0.025 0.000 1.381 854 N CA -0.064 53.016 53.050 0.050 0.000 0.903 854 N CB -0.126 38.438 38.487 0.128 0.000 1.274 854 N HN 0.548 nan 8.380 nan 0.000 0.505 855 N N 1.052 119.754 118.700 0.004 0.000 2.708 855 N HA -0.247 4.492 4.740 -0.001 0.000 0.251 855 N C -0.725 174.784 175.510 -0.002 0.000 1.123 855 N CA 0.303 53.352 53.050 -0.001 0.000 0.739 855 N CB -0.683 37.805 38.487 0.002 0.000 1.113 855 N HN 0.212 nan 8.380 nan 0.000 0.561 856 N N -1.695 117.004 118.700 -0.002 0.000 2.776 856 N HA -0.157 4.582 4.740 -0.001 0.000 0.250 856 N C -0.298 175.218 175.510 0.010 0.000 1.112 856 N CA 1.663 54.715 53.050 0.003 0.000 0.733 856 N CB -1.455 37.028 38.487 -0.005 0.000 1.097 856 N HN 0.514 nan 8.380 nan 0.000 0.558 857 T N 2.027 116.591 114.554 0.017 0.000 2.934 857 T HA 0.147 4.496 4.350 -0.001 0.000 0.306 857 T C -2.089 172.605 174.700 -0.010 0.000 1.042 857 T CA -0.675 61.427 62.100 0.003 0.000 1.145 857 T CB 0.534 69.404 68.868 0.004 0.000 0.982 857 T HN 0.047 nan 8.240 nan 0.000 0.544 858 P HA 0.195 nan 4.420 nan 0.000 0.267 858 P C -0.385 176.837 177.300 -0.129 0.000 1.205 858 P CA -0.134 62.927 63.100 -0.065 0.000 0.765 858 P CB 0.156 31.818 31.700 -0.064 0.000 0.828 859 I N 1.261 121.717 120.570 -0.190 0.000 2.377 859 I HA 0.211 4.380 4.170 -0.001 0.000 0.293 859 I C 0.718 176.523 176.117 -0.519 0.000 0.987 859 I CA -0.738 60.321 61.300 -0.403 0.000 1.185 859 I CB 2.013 39.698 38.000 -0.525 0.000 1.341 859 I HN 0.247 nan 8.210 nan 0.000 0.455 860 Q N 5.029 124.395 119.800 -0.724 0.000 2.302 860 Q HA 0.337 4.676 4.340 -0.001 0.000 0.202 860 Q C 0.719 176.145 176.000 -0.956 0.000 0.936 860 Q CA 0.637 56.034 55.803 -0.676 0.000 0.886 860 Q CB 0.565 29.016 28.738 -0.477 0.000 0.986 860 Q HN 0.984 nan 8.270 nan 0.000 0.487 861 G N -0.676 107.111 108.800 -1.688 0.000 2.348 861 G HA2 0.393 4.352 3.960 -0.001 0.000 0.296 861 G HA3 0.393 4.352 3.960 -0.001 0.000 0.296 861 G C -1.900 172.034 174.900 -1.610 0.000 1.258 861 G CA -0.960 43.315 45.100 -1.375 0.000 0.868 861 G HN 0.050 nan 8.290 nan 0.000 0.488 862 F N -0.361 119.315 119.950 -0.456 0.000 2.546 862 F HA 0.673 5.200 4.527 0.000 0.000 0.320 862 F C -0.696 174.953 175.800 -0.251 0.000 1.076 862 F CA -0.712 57.051 58.000 -0.396 0.000 0.928 862 F CB 2.262 40.925 39.000 -0.561 0.000 1.189 862 F HN 0.355 nan 8.300 nan 0.000 0.465 863 Y N 3.255 123.604 120.300 0.082 0.000 2.331 863 Y HA 0.542 5.091 4.550 -0.002 0.000 0.338 863 Y C -0.342 175.317 175.900 -0.401 0.000 0.992 863 Y CA -1.134 56.834 58.100 -0.220 0.000 1.121 863 Y CB 1.302 39.603 38.460 -0.264 0.000 1.184 863 Y HN 0.181 nan 8.280 nan 0.000 0.469 864 I N 4.566 124.951 120.570 -0.308 0.000 2.362 864 I HA 0.236 4.406 4.170 -0.001 0.000 0.289 864 I C -0.886 175.091 176.117 -0.233 0.000 0.994 864 I CA -1.436 59.743 61.300 -0.201 0.000 1.158 864 I CB 0.654 38.623 38.000 -0.052 0.000 1.315 864 I HN 0.541 nan 8.210 nan 0.000 0.451 865 Y N 6.824 127.228 120.300 0.174 0.000 2.377 865 Y HA 0.580 5.129 4.550 -0.002 0.000 0.339 865 Y C -0.267 175.862 175.900 0.382 0.000 1.011 865 Y CA -0.784 57.391 58.100 0.125 0.000 1.093 865 Y CB 1.607 39.952 38.460 -0.190 0.000 1.201 865 Y HN 0.467 nan 8.280 nan 0.000 0.455 866 Y N 0.224 120.821 120.300 0.496 0.000 2.479 866 Y HA 0.829 5.378 4.550 -0.001 0.000 0.338 866 Y C -1.004 175.108 175.900 0.353 0.000 1.055 866 Y CA -1.735 56.620 58.100 0.425 0.000 1.023 866 Y CB 1.624 40.210 38.460 0.210 0.000 1.287 866 Y HN 0.646 nan 8.280 nan 0.000 0.447 867 R N 1.704 122.381 120.500 0.295 0.000 2.668 867 R HA 0.699 5.038 4.340 -0.001 0.000 0.272 867 R C -3.591 172.709 176.300 0.001 0.000 1.019 867 R CA -2.170 53.930 56.100 -0.000 0.000 0.894 867 R CB 2.381 32.319 30.300 -0.603 0.000 1.228 867 R HN 0.349 nan 8.270 nan 0.000 0.460 868 P HA 0.039 nan 4.420 nan 0.000 0.264 868 P C 0.077 177.212 177.300 -0.275 0.000 1.193 868 P CA 0.089 62.919 63.100 -0.449 0.000 0.763 868 P CB 0.881 32.384 31.700 -0.328 0.000 0.810 869 T N 0.663 115.066 114.554 -0.251 0.000 2.849 869 T HA -0.144 4.205 4.350 -0.001 0.000 0.270 869 T C 1.026 175.652 174.700 -0.123 0.000 1.066 869 T CA 1.441 63.458 62.100 -0.139 0.000 1.130 869 T CB -0.573 68.240 68.868 -0.091 0.000 0.864 869 T HN 0.466 nan 8.240 nan 0.000 0.481 870 D N 1.083 121.399 120.400 -0.140 0.000 2.310 870 D HA 0.030 4.669 4.640 -0.001 0.000 0.212 870 D C 1.024 177.263 176.300 -0.101 0.000 0.965 870 D CA 0.477 54.414 54.000 -0.105 0.000 0.879 870 D CB -0.128 40.612 40.800 -0.100 0.000 0.921 870 D HN 0.282 nan 8.370 nan 0.000 0.510 871 S N 0.412 116.033 115.700 -0.131 0.000 2.513 871 S HA 0.106 4.575 4.470 -0.001 0.000 0.276 871 S C 0.055 174.576 174.600 -0.132 0.000 1.254 871 S CA -0.649 57.473 58.200 -0.130 0.000 1.053 871 S CB 0.833 63.938 63.200 -0.160 0.000 0.958 871 S HN -0.123 nan 8.310 nan 0.000 0.491 872 D N 2.758 123.100 120.400 -0.096 0.000 2.424 872 D HA 0.146 4.785 4.640 -0.001 0.000 0.220 872 D C -0.367 175.890 176.300 -0.070 0.000 1.150 872 D CA -0.005 53.949 54.000 -0.077 0.000 0.831 872 D CB -0.035 40.737 40.800 -0.046 0.000 0.981 872 D HN 0.403 nan 8.370 nan 0.000 0.500 873 N N 1.475 120.119 118.700 -0.094 0.000 2.420 873 N HA 0.012 4.752 4.740 -0.001 0.000 0.249 873 N C 0.370 175.833 175.510 -0.078 0.000 1.033 873 N CA -0.127 52.881 53.050 -0.070 0.000 0.944 873 N CB 1.190 39.637 38.487 -0.066 0.000 1.113 873 N HN -0.217 nan 8.380 nan 0.000 0.502 874 D N 0.861 121.255 120.400 -0.010 0.000 2.350 874 D HA -0.125 4.514 4.640 -0.001 0.000 0.216 874 D C 1.541 177.905 176.300 0.107 0.000 0.968 874 D CA 0.793 54.846 54.000 0.089 0.000 0.894 874 D CB 0.145 40.986 40.800 0.069 0.000 0.909 874 D HN 0.647 nan 8.370 nan 0.000 0.520 875 S N -0.292 115.422 115.700 0.024 0.000 2.522 875 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 875 S C 1.187 175.787 174.600 0.000 0.000 0.986 875 S CA 0.434 58.644 58.200 0.016 0.000 0.929 875 S CB 0.160 63.357 63.200 -0.005 0.000 0.769 875 S HN -0.074 nan 8.310 nan 0.000 0.529 876 D N 0.409 120.774 120.400 -0.058 0.000 2.340 876 D HA 0.177 4.816 4.640 -0.001 0.000 0.220 876 D C -0.611 175.607 176.300 -0.137 0.000 1.039 876 D CA -0.006 53.931 54.000 -0.105 0.000 0.866 876 D CB -0.230 40.478 40.800 -0.154 0.000 0.913 876 D HN 0.502 nan 8.370 nan 0.000 0.523 877 Y N 1.569 121.835 120.300 -0.058 0.000 2.544 877 Y HA 0.031 4.580 4.550 -0.001 0.000 0.330 877 Y C 1.257 177.101 175.900 -0.093 0.000 1.136 877 Y CA 0.115 58.182 58.100 -0.056 0.000 1.417 877 Y CB 0.631 39.072 38.460 -0.031 0.000 1.229 877 Y HN -0.326 nan 8.280 nan 0.000 0.532 878 K N 3.748 124.068 120.400 -0.134 0.000 2.098 878 K HA 0.459 4.779 4.320 -0.001 0.000 0.257 878 K C -0.648 175.709 176.600 -0.405 0.000 0.999 878 K CA -0.847 55.243 56.287 -0.327 0.000 0.924 878 K CB 0.859 33.032 32.500 -0.544 0.000 1.028 878 K HN 0.705 nan 8.250 nan 0.000 0.466 879 R N 2.263 122.608 120.500 -0.259 0.000 2.561 879 R HA 0.228 4.568 4.340 -0.001 0.000 0.297 879 R C -1.441 174.808 176.300 -0.086 0.000 0.969 879 R CA -0.652 55.289 56.100 -0.263 0.000 0.879 879 R CB 1.206 31.335 30.300 -0.284 0.000 1.178 879 R HN 0.646 nan 8.270 nan 0.000 0.445 880 D N 2.814 123.227 120.400 0.021 0.000 2.163 880 D HA 0.274 4.913 4.640 -0.001 0.000 0.248 880 D C -0.661 175.624 176.300 -0.026 0.000 1.035 880 D CA -0.349 53.690 54.000 0.064 0.000 0.872 880 D CB 2.290 43.186 40.800 0.161 0.000 1.183 880 D HN 0.147 nan 8.370 nan 0.000 0.445 881 V N 2.136 122.065 119.914 0.025 0.000 2.394 881 V HA 0.458 4.577 4.120 -0.001 0.000 0.282 881 V C 0.319 176.416 176.094 0.005 0.000 1.031 881 V CA -0.742 61.618 62.300 0.100 0.000 0.881 881 V CB 1.410 33.323 31.823 0.150 0.000 0.982 881 V HN 0.419 nan 8.190 nan 0.000 0.451 882 V N 2.759 122.673 119.914 -0.001 0.000 2.864 882 V HA 0.767 4.886 4.120 -0.001 0.000 0.314 882 V C -0.157 175.965 176.094 0.047 0.000 1.073 882 V CA -0.811 61.486 62.300 -0.005 0.000 0.956 882 V CB 2.023 33.815 31.823 -0.052 0.000 1.023 882 V HN 0.995 nan 8.190 nan 0.000 0.435 883 E N 2.357 122.578 120.200 0.034 0.000 2.392 883 E HA 0.444 4.794 4.350 -0.001 0.000 0.259 883 E C 1.076 177.679 176.600 0.005 0.000 1.108 883 E CA -0.053 56.333 56.400 -0.024 0.000 0.916 883 E CB 0.987 30.677 29.700 -0.017 0.000 0.989 883 E HN 0.928 nan 8.360 nan 0.000 0.432 884 G N 0.961 109.664 108.800 -0.162 0.000 2.509 884 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 884 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 884 G C 1.397 176.380 174.900 0.137 0.000 1.124 884 G CA 0.683 45.651 45.100 -0.219 0.000 0.776 884 G HN 0.578 nan 8.290 nan 0.000 0.547 885 S N -0.423 115.341 115.700 0.106 0.000 2.461 885 S HA 0.186 4.656 4.470 -0.001 0.000 0.228 885 S C 1.119 175.797 174.600 0.130 0.000 1.005 885 S CA 0.190 58.459 58.200 0.115 0.000 0.942 885 S CB 0.205 63.431 63.200 0.043 0.000 0.776 885 S HN 0.009 nan 8.310 nan 0.000 0.514 886 K N 1.940 122.427 120.400 0.145 0.000 2.326 886 K HA 0.258 4.577 4.320 -0.001 0.000 0.275 886 K C 0.470 176.948 176.600 -0.202 0.000 1.018 886 K CA 0.109 56.357 56.287 -0.065 0.000 0.962 886 K CB 0.710 33.137 32.500 -0.122 0.000 0.953 886 K HN 0.320 nan 8.250 nan 0.000 0.475 887 Q N 1.883 121.317 119.800 -0.611 0.000 2.159 887 Q HA 0.100 4.439 4.340 -0.001 0.000 0.217 887 Q C -0.259 174.718 176.000 -1.705 0.000 0.818 887 Q CA 0.037 55.081 55.803 -1.266 0.000 1.008 887 Q CB 0.872 29.266 28.738 -0.574 0.000 1.148 887 Q HN 0.646 nan 8.270 nan 0.000 0.491 888 W N -0.776 119.699 121.300 -1.375 0.000 3.074 888 W HA 0.632 5.292 4.660 -0.000 0.000 0.332 888 W C -1.739 174.656 176.519 -0.207 0.000 1.253 888 W CA -0.718 56.103 57.345 -0.873 0.000 1.180 888 W CB 0.658 29.865 29.460 -0.422 0.000 1.445 888 W HN -0.013 nan 8.180 nan 0.000 0.573 889 H N 1.449 120.658 119.070 0.232 0.000 3.079 889 H HA 0.534 5.089 4.556 -0.001 0.000 0.356 889 H C -1.666 173.849 175.328 0.312 0.000 1.221 889 H CA -0.685 55.473 56.048 0.182 0.000 1.185 889 H CB 2.201 32.136 29.762 0.287 0.000 1.882 889 H HN 0.448 nan 8.280 nan 0.000 0.543 890 M N 5.368 124.755 119.600 -0.355 0.000 2.066 890 M HA 0.442 4.921 4.480 -0.001 0.000 0.340 890 M C -1.471 174.421 176.300 -0.681 0.000 1.053 890 M CA -0.269 54.851 55.300 -0.301 0.000 0.983 890 M CB 0.037 32.605 32.600 -0.053 0.000 1.520 890 M HN 0.520 nan 8.290 nan 0.000 0.428 891 I N 4.558 124.859 120.570 -0.448 0.000 2.441 891 I HA 0.540 4.709 4.170 -0.001 0.000 0.287 891 I C 0.867 176.778 176.117 -0.343 0.000 1.049 891 I CA -0.177 60.870 61.300 -0.422 0.000 1.381 891 I CB 0.708 38.365 38.000 -0.572 0.000 1.409 891 I HN 0.812 nan 8.210 nan 0.000 0.523 892 G N 2.010 110.658 108.800 -0.254 0.000 3.042 892 G HA2 0.484 4.443 3.960 -0.001 0.000 0.278 892 G HA3 0.484 4.443 3.960 -0.001 0.000 0.278 892 G C -0.516 174.296 174.900 -0.147 0.000 1.371 892 G CA -0.699 44.244 45.100 -0.261 0.000 1.009 892 G HN 0.813 nan 8.290 nan 0.000 0.523 893 H N -2.163 116.871 119.070 -0.060 0.000 2.820 893 H HA -0.158 4.398 4.556 -0.001 0.000 0.295 893 H C 0.402 175.725 175.328 -0.009 0.000 1.187 893 H CA 0.557 56.597 56.048 -0.012 0.000 1.144 893 H CB -2.004 27.773 29.762 0.026 0.000 1.354 893 H HN 0.276 nan 8.280 nan 0.000 0.395 894 L N -0.064 121.142 121.223 -0.029 0.000 2.469 894 L HA 0.295 4.634 4.340 -0.001 0.000 0.253 894 L C 0.950 177.882 176.870 0.104 0.000 1.143 894 L CA -0.913 53.911 54.840 -0.027 0.000 0.804 894 L CB 0.472 42.334 42.059 -0.328 0.000 1.214 894 L HN 0.133 nan 8.230 nan 0.000 0.476 895 Q N 0.711 120.658 119.800 0.245 0.000 2.243 895 Q HA 0.343 4.682 4.340 -0.001 0.000 0.252 895 Q C -2.283 173.814 176.000 0.162 0.000 0.909 895 Q CA -2.010 53.907 55.803 0.190 0.000 0.922 895 Q CB 1.097 29.950 28.738 0.193 0.000 1.215 895 Q HN 0.209 nan 8.270 nan 0.000 0.427 896 P HA -0.098 nan 4.420 nan 0.000 0.265 896 P C -0.653 176.690 177.300 0.073 0.000 1.187 896 P CA 0.378 63.520 63.100 0.071 0.000 0.766 896 P CB 0.302 32.029 31.700 0.045 0.000 0.820 897 E N -1.108 119.131 120.200 0.065 0.000 2.238 897 E HA -0.200 4.149 4.350 -0.001 0.000 0.219 897 E C -0.653 175.975 176.600 0.046 0.000 1.275 897 E CA 0.638 57.068 56.400 0.050 0.000 0.714 897 E CB -2.104 27.613 29.700 0.029 0.000 1.154 897 E HN 0.396 nan 8.360 nan 0.000 0.363 898 T N 0.314 114.919 114.554 0.085 0.000 2.848 898 T HA 0.341 4.690 4.350 -0.001 0.000 0.285 898 T C -0.347 174.355 174.700 0.003 0.000 0.995 898 T CA -0.576 61.528 62.100 0.006 0.000 0.970 898 T CB 1.996 70.865 68.868 0.001 0.000 0.976 898 T HN 0.120 nan 8.240 nan 0.000 0.441 899 S N 2.109 117.737 115.700 -0.119 0.000 2.545 899 S HA 0.585 5.054 4.470 -0.001 0.000 0.275 899 S C -1.340 173.101 174.600 -0.266 0.000 1.299 899 S CA -0.382 57.781 58.200 -0.063 0.000 1.048 899 S CB 0.067 63.236 63.200 -0.051 0.000 0.938 899 S HN 0.513 nan 8.310 nan 0.000 0.496 900 Y N 1.740 122.073 120.300 0.054 0.000 2.462 900 Y HA 0.361 4.910 4.550 -0.001 0.000 0.346 900 Y C -0.148 175.809 175.900 0.094 0.000 0.976 900 Y CA -1.100 57.048 58.100 0.081 0.000 1.044 900 Y CB 1.387 39.923 38.460 0.125 0.000 1.230 900 Y HN 0.546 nan 8.280 nan 0.000 0.455 901 D N 3.633 124.165 120.400 0.221 0.000 2.264 901 D HA 0.442 5.081 4.640 -0.001 0.000 0.250 901 D C -0.549 175.986 176.300 0.392 0.000 1.113 901 D CA 0.260 54.402 54.000 0.238 0.000 0.871 901 D CB 1.303 42.208 40.800 0.175 0.000 1.167 901 D HN 0.372 nan 8.370 nan 0.000 0.447 902 I N 2.043 122.803 120.570 0.316 0.000 2.499 902 I HA 0.319 4.488 4.170 -0.001 0.000 0.288 902 I C -0.009 176.219 176.117 0.186 0.000 1.048 902 I CA -0.729 60.753 61.300 0.303 0.000 1.062 902 I CB 1.617 39.760 38.000 0.238 0.000 1.238 902 I HN 0.275 nan 8.210 nan 0.000 0.426 903 K N 6.461 126.957 120.400 0.159 0.000 2.499 903 K HA 0.897 5.217 4.320 -0.001 0.000 0.277 903 K C -1.339 175.383 176.600 0.204 0.000 1.025 903 K CA -1.025 55.310 56.287 0.079 0.000 0.900 903 K CB 2.946 35.375 32.500 -0.118 0.000 1.494 903 K HN 0.668 nan 8.250 nan 0.000 0.442 904 M N -0.766 118.976 119.600 0.237 0.000 2.721 904 M HA 0.436 4.915 4.480 -0.001 0.000 0.271 904 M C -1.920 174.564 176.300 0.306 0.000 1.259 904 M CA -0.844 54.606 55.300 0.251 0.000 0.835 904 M CB 2.584 35.114 32.600 -0.116 0.000 1.689 904 M HN 0.677 nan 8.290 nan 0.000 0.470 905 Q N 0.732 120.694 119.800 0.270 0.000 2.456 905 Q HA 0.720 5.059 4.340 -0.001 0.000 0.283 905 Q C -1.209 174.834 176.000 0.071 0.000 1.084 905 Q CA -1.093 54.804 55.803 0.157 0.000 0.801 905 Q CB 3.229 32.087 28.738 0.200 0.000 1.434 905 Q HN 1.008 nan 8.270 nan 0.000 0.419 906 C N -0.437 118.823 119.300 -0.066 0.000 2.358 906 C HA 0.974 5.433 4.460 -0.001 0.000 0.354 906 C C -0.525 174.297 174.990 -0.279 0.000 1.183 906 C CA -0.748 58.044 59.018 -0.376 0.000 2.150 906 C CB -0.298 27.005 27.740 -0.729 0.000 2.361 906 C HN 0.785 nan 8.230 nan 0.000 0.535 907 F N 1.099 120.712 119.950 -0.563 0.000 2.626 907 F HA 0.870 5.395 4.527 -0.002 0.000 0.311 907 F C -0.737 174.857 175.800 -0.343 0.000 1.088 907 F CA -0.827 56.936 58.000 -0.394 0.000 0.949 907 F CB 1.119 39.856 39.000 -0.437 0.000 1.322 907 F HN 0.845 nan 8.300 nan 0.000 0.461 908 N N -0.897 117.785 118.700 -0.029 0.000 3.506 908 N HA 0.212 4.952 4.740 -0.001 0.000 0.331 908 N C 0.377 175.942 175.510 0.092 0.000 1.631 908 N CA -0.204 52.806 53.050 -0.067 0.000 0.786 908 N CB -0.034 38.372 38.487 -0.135 0.000 2.023 908 N HN 0.649 nan 8.380 nan 0.000 0.621 909 E N -0.503 119.717 120.200 0.033 0.000 2.110 909 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 909 E C 1.560 178.181 176.600 0.035 0.000 0.988 909 E CA 1.850 58.277 56.400 0.044 0.000 0.804 909 E CB -1.192 28.518 29.700 0.017 0.000 0.745 909 E HN 0.730 nan 8.360 nan 0.000 0.458 910 G N 0.800 109.611 108.800 0.019 0.000 2.418 910 G HA2 0.154 4.113 3.960 -0.001 0.000 0.217 910 G HA3 0.154 4.113 3.960 -0.001 0.000 0.217 910 G C 0.870 175.782 174.900 0.020 0.000 1.158 910 G CA 1.140 46.248 45.100 0.012 0.000 0.771 910 G HN 0.755 nan 8.290 nan 0.000 0.545 911 G N -1.233 107.590 108.800 0.038 0.000 2.513 911 G HA2 0.399 4.358 3.960 -0.001 0.000 0.182 911 G HA3 0.399 4.358 3.960 -0.001 0.000 0.182 911 G C -1.887 173.054 174.900 0.069 0.000 1.190 911 G CA -0.494 44.634 45.100 0.046 0.000 0.987 911 G HN 0.256 nan 8.290 nan 0.000 0.479 912 E N -0.152 120.069 120.200 0.035 0.000 2.336 912 E HA 0.648 4.997 4.350 -0.001 0.000 0.267 912 E C 0.198 176.772 176.600 -0.044 0.000 0.906 912 E CA -0.303 56.117 56.400 0.033 0.000 0.781 912 E CB 1.925 31.656 29.700 0.052 0.000 1.261 912 E HN 0.767 nan 8.360 nan 0.000 0.436 913 S N 0.344 116.007 115.700 -0.062 0.000 2.645 913 S HA 0.226 4.695 4.470 -0.001 0.000 0.266 913 S C 0.421 174.921 174.600 -0.167 0.000 1.258 913 S CA -0.864 57.291 58.200 -0.076 0.000 0.990 913 S CB 0.708 63.885 63.200 -0.039 0.000 0.967 913 S HN 0.576 nan 8.310 nan 0.000 0.556 914 E N -0.120 120.008 120.200 -0.119 0.000 2.565 914 E HA -0.040 4.309 4.350 -0.001 0.000 0.268 914 E C -0.874 175.639 176.600 -0.146 0.000 1.000 914 E CA 0.099 56.422 56.400 -0.128 0.000 0.964 914 E CB 0.119 29.817 29.700 -0.004 0.000 0.955 914 E HN 0.515 nan 8.360 nan 0.000 0.459 915 F N 2.165 122.112 119.950 -0.005 0.000 2.506 915 F HA 0.012 4.539 4.527 -0.000 0.000 0.351 915 F C 1.414 177.223 175.800 0.015 0.000 1.136 915 F CA -0.281 57.710 58.000 -0.016 0.000 1.298 915 F CB 0.729 39.678 39.000 -0.086 0.000 1.145 915 F HN 0.467 nan 8.300 nan 0.000 0.593 916 S N 2.299 118.144 115.700 0.243 0.000 2.617 916 S HA 0.075 4.545 4.470 -0.001 0.000 0.255 916 S C -0.006 174.658 174.600 0.107 0.000 1.318 916 S CA -1.178 57.107 58.200 0.141 0.000 0.978 916 S CB 0.167 63.407 63.200 0.066 0.000 0.961 916 S HN 0.668 nan 8.310 nan 0.000 0.582 917 N N -0.314 118.416 118.700 0.050 0.000 2.305 917 N HA 0.029 4.769 4.740 -0.001 0.000 0.232 917 N C -0.783 174.730 175.510 0.005 0.000 1.274 917 N CA -0.314 52.748 53.050 0.018 0.000 0.870 917 N CB -0.191 38.268 38.487 -0.047 0.000 1.105 917 N HN 0.461 nan 8.380 nan 0.000 0.436 918 V N 1.356 121.284 119.914 0.024 0.000 2.378 918 V HA 0.267 4.386 4.120 -0.001 0.000 0.288 918 V C 0.302 176.432 176.094 0.059 0.000 1.016 918 V CA -0.751 61.572 62.300 0.039 0.000 0.840 918 V CB 1.097 32.943 31.823 0.039 0.000 0.994 918 V HN 0.630 nan 8.190 nan 0.000 0.431 919 M N 5.302 124.948 119.600 0.076 0.000 2.444 919 M HA 0.607 5.086 4.480 -0.001 0.000 0.319 919 M C -0.533 175.834 176.300 0.112 0.000 1.183 919 M CA -0.372 54.980 55.300 0.086 0.000 1.032 919 M CB 1.824 34.477 32.600 0.088 0.000 1.569 919 M HN 0.382 nan 8.290 nan 0.000 0.468 920 I N 0.837 121.468 120.570 0.102 0.000 2.433 920 I HA 0.468 4.638 4.170 -0.001 0.000 0.292 920 I C -0.851 175.333 176.117 0.112 0.000 1.001 920 I CA -0.508 60.857 61.300 0.107 0.000 1.119 920 I CB 2.079 40.124 38.000 0.075 0.000 1.289 920 I HN 0.656 nan 8.210 nan 0.000 0.438 921 C N 5.720 125.105 119.300 0.140 0.000 2.811 921 C HA 0.394 4.853 4.460 -0.001 0.000 0.352 921 C C -0.788 174.301 174.990 0.165 0.000 1.098 921 C CA -0.390 58.710 59.018 0.136 0.000 1.295 921 C CB 1.434 29.255 27.740 0.136 0.000 1.758 921 C HN 0.826 nan 8.230 nan 0.000 0.488 922 E N 3.049 123.324 120.200 0.124 0.000 2.191 922 E HA 0.419 4.768 4.350 -0.001 0.000 0.278 922 E C 0.247 176.920 176.600 0.122 0.000 0.972 922 E CA -0.178 56.301 56.400 0.131 0.000 0.804 922 E CB 1.751 31.496 29.700 0.075 0.000 1.110 922 E HN 0.818 nan 8.360 nan 0.000 0.394 923 T N 0.380 115.028 114.554 0.157 0.000 2.802 923 T HA 0.148 4.498 4.350 -0.001 0.000 0.305 923 T C 0.498 175.236 174.700 0.064 0.000 1.053 923 T CA -0.595 61.562 62.100 0.095 0.000 1.058 923 T CB 0.830 69.763 68.868 0.108 0.000 0.988 923 T HN 0.240 nan 8.240 nan 0.000 0.539 924 K N 0.000 120.422 120.400 0.037 0.000 2.780 924 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 924 K CA 0.000 56.302 56.287 0.025 0.000 0.838 924 K CB 0.000 32.506 32.500 0.011 0.000 1.064 924 K HN 0.000 nan 8.250 nan 0.000 0.543