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 3el1_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.650 120.465 119.800 0.025 0.000 2.307 2 Q HA 0.676 5.017 4.340 0.001 0.000 0.262 2 Q C -1.033 174.989 176.000 0.037 0.000 0.961 2 Q CA -0.643 55.176 55.803 0.028 0.000 0.882 2 Q CB 0.948 29.709 28.738 0.037 0.000 1.264 2 Q HN 0.373 nan 8.270 nan 0.000 0.446 3 I N 3.824 124.413 120.570 0.031 0.000 2.389 3 I HA 0.296 4.467 4.170 0.001 0.000 0.288 3 I C 0.397 176.540 176.117 0.045 0.000 0.999 3 I CA -0.715 60.607 61.300 0.037 0.000 1.129 3 I CB 1.874 39.884 38.000 0.017 0.000 1.288 3 I HN 0.692 nan 8.210 nan 0.000 0.444 4 T N 3.458 118.064 114.554 0.087 0.000 2.862 4 T HA 0.555 4.906 4.350 0.001 0.000 0.276 4 T C 0.352 175.077 174.700 0.042 0.000 0.974 4 T CA -0.633 61.531 62.100 0.107 0.000 0.966 4 T CB 1.528 70.596 68.868 0.332 0.000 1.072 4 T HN 0.494 nan 8.240 nan 0.000 0.538 5 L N -0.413 120.747 121.223 -0.105 0.000 3.122 5 L HA 0.288 4.629 4.340 0.001 0.000 0.274 5 L C 1.422 178.169 176.870 -0.205 0.000 1.222 5 L CA -0.548 54.187 54.840 -0.175 0.000 1.028 5 L CB 0.080 41.980 42.059 -0.266 0.000 1.386 5 L HN 0.712 nan 8.230 nan 0.000 0.578 6 W N 1.458 122.751 121.300 -0.010 0.000 2.519 6 W HA 0.039 4.700 4.660 0.002 0.000 0.266 6 W C 0.854 177.367 176.519 -0.011 0.000 1.253 6 W CA 0.430 57.768 57.345 -0.011 0.000 1.274 6 W CB 0.250 29.705 29.460 -0.008 0.000 1.114 6 W HN 0.101 nan 8.180 nan 0.000 0.596 7 K N -0.082 120.421 120.400 0.172 0.000 2.295 7 K HA 0.367 4.687 4.320 0.001 0.000 0.239 7 K C 0.175 176.798 176.600 0.039 0.000 0.991 7 K CA -0.940 55.401 56.287 0.090 0.000 0.845 7 K CB 1.791 34.342 32.500 0.085 0.000 1.197 7 K HN -0.360 nan 8.250 nan 0.000 0.441 8 R N 2.110 122.622 120.500 0.020 0.000 2.585 8 R HA 0.026 4.367 4.340 0.001 0.000 0.275 8 R C -1.988 174.315 176.300 0.005 0.000 1.018 8 R CA -1.042 55.059 56.100 0.001 0.000 1.072 8 R CB -0.141 30.157 30.300 -0.002 0.000 0.953 8 R HN 0.323 nan 8.270 nan 0.000 0.419 9 P HA 0.077 nan 4.420 nan 0.000 0.237 9 P C -0.690 176.609 177.300 -0.002 0.000 1.788 9 P CA 0.187 63.286 63.100 -0.002 0.000 1.061 9 P CB 0.085 31.777 31.700 -0.013 0.000 1.967 10 L N 3.102 124.327 121.223 0.003 0.000 2.292 10 L HA 0.468 4.808 4.340 0.001 0.000 0.284 10 L C 0.864 177.738 176.870 0.005 0.000 1.065 10 L CA -0.807 54.034 54.840 0.002 0.000 0.806 10 L CB 1.541 43.602 42.059 0.003 0.000 1.175 10 L HN 0.114 nan 8.230 nan 0.000 0.431 11 V N -0.575 119.341 119.914 0.004 0.000 3.102 11 V HA 0.601 4.722 4.120 0.001 0.000 0.312 11 V C -0.053 176.045 176.094 0.007 0.000 1.135 11 V CA -0.652 61.653 62.300 0.008 0.000 1.022 11 V CB 1.913 33.742 31.823 0.010 0.000 1.056 11 V HN 0.627 nan 8.190 nan 0.000 0.436 12 T N 4.464 119.024 114.554 0.010 0.000 2.817 12 T HA 0.637 4.988 4.350 0.001 0.000 0.293 12 T C 0.057 174.763 174.700 0.010 0.000 0.964 12 T CA 0.122 62.227 62.100 0.008 0.000 1.085 12 T CB 0.387 69.260 68.868 0.008 0.000 0.921 12 T HN 0.915 nan 8.240 nan 0.000 0.502 13 I N 0.335 120.908 120.570 0.004 0.000 2.797 13 I HA 0.771 4.942 4.170 0.001 0.000 0.307 13 I C -0.348 175.768 176.117 -0.001 0.000 1.033 13 I CA -1.442 59.860 61.300 0.004 0.000 1.071 13 I CB 2.091 40.091 38.000 -0.000 0.000 1.255 13 I HN 0.370 nan 8.210 nan 0.000 0.445 14 R N 4.381 124.880 120.500 -0.001 0.000 2.480 14 R HA 0.782 5.123 4.340 0.001 0.000 0.306 14 R C -1.669 174.623 176.300 -0.012 0.000 0.958 14 R CA -0.705 55.391 56.100 -0.007 0.000 0.861 14 R CB 1.918 32.215 30.300 -0.004 0.000 1.171 14 R HN 0.892 nan 8.270 nan 0.000 0.445 15 I N 2.366 122.923 120.570 -0.022 0.000 2.722 15 I HA 0.313 4.483 4.170 0.001 0.000 0.292 15 I C 0.356 176.447 176.117 -0.042 0.000 1.267 15 I CA 0.026 61.306 61.300 -0.033 0.000 1.036 15 I CB 2.062 40.037 38.000 -0.043 0.000 1.281 15 I HN 0.856 nan 8.210 nan 0.000 0.423 16 G N 4.582 113.356 108.800 -0.044 0.000 2.296 16 G HA2 -0.138 3.823 3.960 0.001 0.000 0.282 16 G HA3 -0.138 3.823 3.960 0.001 0.000 0.282 16 G C 1.073 175.954 174.900 -0.031 0.000 1.014 16 G CA 0.711 45.784 45.100 -0.045 0.000 0.812 16 G HN 2.162 nan 8.290 nan 0.000 0.508 17 G N -2.432 106.354 108.800 -0.023 0.000 2.179 17 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 17 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 17 G C 0.210 175.100 174.900 -0.017 0.000 0.977 17 G CA 1.091 46.181 45.100 -0.017 0.000 0.641 17 G HN 1.033 nan 8.290 nan 0.000 0.533 18 Q N -0.604 119.183 119.800 -0.022 0.000 2.301 18 Q HA 0.674 5.015 4.340 0.001 0.000 0.267 18 Q C 0.057 176.046 176.000 -0.019 0.000 1.035 18 Q CA -0.661 55.129 55.803 -0.021 0.000 0.856 18 Q CB 1.976 30.698 28.738 -0.028 0.000 1.337 18 Q HN 0.353 nan 8.270 nan 0.000 0.450 19 L N 1.538 122.752 121.223 -0.015 0.000 2.289 19 L HA 0.613 4.954 4.340 0.001 0.000 0.285 19 L C 0.208 177.070 176.870 -0.013 0.000 1.049 19 L CA -0.334 54.499 54.840 -0.012 0.000 0.804 19 L CB 1.077 43.131 42.059 -0.007 0.000 1.195 19 L HN 0.592 nan 8.230 nan 0.000 0.428 20 K N 1.444 121.836 120.400 -0.013 0.000 2.482 20 K HA 0.796 5.117 4.320 0.001 0.000 0.257 20 K C -0.502 176.092 176.600 -0.010 0.000 0.969 20 K CA -0.202 56.077 56.287 -0.014 0.000 0.842 20 K CB 1.431 33.918 32.500 -0.020 0.000 1.359 20 K HN 0.635 nan 8.250 nan 0.000 0.441 21 E N -0.198 119.996 120.200 -0.009 0.000 2.249 21 E HA 0.731 5.082 4.350 0.001 0.000 0.280 21 E C -0.039 176.555 176.600 -0.009 0.000 1.016 21 E CA -0.368 56.028 56.400 -0.006 0.000 0.830 21 E CB 1.332 31.029 29.700 -0.005 0.000 1.081 21 E HN 1.848 nan 8.360 nan 0.000 0.395 22 A N 1.552 124.368 122.820 -0.007 0.000 2.539 22 A HA 0.722 5.042 4.320 0.001 0.000 0.296 22 A C -1.159 176.420 177.584 -0.009 0.000 1.073 22 A CA -0.617 51.414 52.037 -0.010 0.000 0.700 22 A CB 1.540 20.534 19.000 -0.011 0.000 1.296 22 A HN 1.072 nan 8.150 nan 0.000 0.405 23 L N 1.705 122.921 121.223 -0.013 0.000 2.276 23 L HA 0.520 4.861 4.340 0.001 0.000 0.286 23 L C -0.678 176.182 176.870 -0.016 0.000 1.061 23 L CA -0.190 54.641 54.840 -0.014 0.000 0.807 23 L CB 0.562 42.610 42.059 -0.018 0.000 1.177 23 L HN 0.579 nan 8.230 nan 0.000 0.429 24 L N 5.094 126.306 121.223 -0.017 0.000 2.385 24 L HA 0.264 4.604 4.340 0.001 0.000 0.281 24 L C -0.425 176.431 176.870 -0.024 0.000 1.106 24 L CA -0.006 54.822 54.840 -0.020 0.000 0.856 24 L CB 0.297 42.343 42.059 -0.021 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 1.850 122.236 120.400 -0.023 0.000 2.420 25 D HA 0.101 4.741 4.640 0.001 0.000 0.255 25 D C 1.177 177.462 176.300 -0.025 0.000 1.185 25 D CA -0.386 53.598 54.000 -0.027 0.000 0.904 25 D CB 1.395 42.179 40.800 -0.027 0.000 1.102 25 D HN 0.578 nan 8.370 nan 0.000 0.534 26 T N -0.321 114.217 114.554 -0.026 0.000 3.007 26 T HA -0.001 4.349 4.350 0.001 0.000 0.270 26 T C 1.668 176.355 174.700 -0.022 0.000 1.107 26 T CA 0.760 62.847 62.100 -0.021 0.000 1.118 26 T CB 0.032 68.889 68.868 -0.019 0.000 0.889 26 T HN 0.292 nan 8.240 nan 0.000 0.506 27 G N 0.543 109.326 108.800 -0.028 0.000 3.088 27 G HA2 0.514 4.474 3.960 0.001 0.000 0.212 27 G HA3 0.514 4.474 3.960 0.001 0.000 0.212 27 G C 0.370 175.251 174.900 -0.031 0.000 1.173 27 G CA -0.004 45.078 45.100 -0.030 0.000 0.779 27 G HN 0.816 nan 8.290 nan 0.000 0.540 28 A N 0.295 123.098 122.820 -0.027 0.000 2.271 28 A HA 0.545 4.866 4.320 0.001 0.000 0.317 28 A C 0.563 178.136 177.584 -0.018 0.000 1.245 28 A CA -0.487 51.534 52.037 -0.027 0.000 0.857 28 A CB 0.955 19.939 19.000 -0.027 0.000 1.175 28 A HN 0.029 nan 8.150 nan 0.000 0.512 29 D N 0.843 121.233 120.400 -0.017 0.000 2.144 29 D HA -0.034 4.607 4.640 0.001 0.000 0.200 29 D C 0.004 176.302 176.300 -0.002 0.000 0.978 29 D CA 1.625 55.621 54.000 -0.007 0.000 0.833 29 D CB 0.269 41.067 40.800 -0.003 0.000 0.961 29 D HN 0.610 nan 8.370 nan 0.000 0.470 30 D N -0.929 119.468 120.400 -0.004 0.000 2.423 30 D HA 0.269 4.910 4.640 0.001 0.000 0.235 30 D C -0.417 175.883 176.300 -0.000 0.000 1.011 30 D CA -0.332 53.670 54.000 0.003 0.000 0.963 30 D CB 1.676 42.481 40.800 0.008 0.000 1.349 30 D HN -0.264 nan 8.370 nan 0.000 0.508 31 T N 0.569 115.127 114.554 0.008 0.000 2.767 31 T HA 0.446 4.797 4.350 0.001 0.000 0.288 31 T C -0.194 174.510 174.700 0.006 0.000 0.963 31 T CA -0.453 61.649 62.100 0.004 0.000 1.019 31 T CB 0.820 69.694 68.868 0.009 0.000 0.923 31 T HN 0.028 nan 8.240 nan 0.000 0.468 32 V N 5.675 125.587 119.914 -0.004 0.000 2.482 32 V HA 0.464 4.584 4.120 0.001 0.000 0.295 32 V C -0.305 175.781 176.094 -0.015 0.000 1.026 32 V CA -0.847 61.449 62.300 -0.007 0.000 0.856 32 V CB 1.298 33.111 31.823 -0.016 0.000 1.001 32 V HN 0.732 nan 8.190 nan 0.000 0.424 33 L N 2.862 124.075 121.223 -0.017 0.000 2.334 33 L HA 0.604 4.944 4.340 0.001 0.000 0.270 33 L C 0.535 177.384 176.870 -0.034 0.000 1.018 33 L CA -0.822 54.001 54.840 -0.028 0.000 0.811 33 L CB 1.832 43.867 42.059 -0.039 0.000 1.271 33 L HN 0.576 nan 8.230 nan 0.000 0.443 34 E N 0.527 120.706 120.200 -0.036 0.000 2.422 34 E HA 0.014 4.365 4.350 0.001 0.000 0.260 34 E C -0.588 175.983 176.600 -0.048 0.000 1.108 34 E CA -0.130 56.248 56.400 -0.037 0.000 0.943 34 E CB 0.410 30.090 29.700 -0.033 0.000 0.961 34 E HN 0.416 nan 8.360 nan 0.000 0.443 35 E N 1.691 121.862 120.200 -0.049 0.000 2.480 35 E HA 0.020 4.370 4.350 0.001 0.000 0.258 35 E C -0.136 176.428 176.600 -0.061 0.000 0.984 35 E CA 0.653 57.017 56.400 -0.061 0.000 0.930 35 E CB 0.176 29.843 29.700 -0.055 0.000 0.936 35 E HN 0.282 nan 8.360 nan 0.000 0.466 36 M N 0.797 120.350 119.600 -0.078 0.000 2.732 36 M HA 0.395 4.875 4.480 0.001 0.000 0.272 36 M C -1.591 174.647 176.300 -0.103 0.000 1.203 36 M CA -0.950 54.301 55.300 -0.082 0.000 0.841 36 M CB 1.625 34.171 32.600 -0.090 0.000 1.685 36 M HN 0.043 nan 8.290 nan 0.000 0.492 37 N N 0.950 119.598 118.700 -0.086 0.000 2.499 37 N HA 0.739 5.479 4.740 0.001 0.000 0.281 37 N C -1.522 173.887 175.510 -0.170 0.000 1.098 37 N CA -0.418 52.584 53.050 -0.080 0.000 0.979 37 N CB 1.417 39.892 38.487 -0.020 0.000 1.121 37 N HN 0.437 nan 8.380 nan 0.000 0.466 38 L N 2.285 123.336 121.223 -0.287 0.000 2.388 38 L HA 0.621 4.961 4.340 0.001 0.000 0.264 38 L C -2.140 174.653 176.870 -0.129 0.000 0.998 38 L CA -1.999 52.607 54.840 -0.391 0.000 0.817 38 L CB 2.079 43.580 42.059 -0.931 0.000 1.338 38 L HN 0.388 nan 8.230 nan 0.000 0.414 39 P HA 0.420 nan 4.420 nan 0.000 0.274 39 P C -0.078 177.348 177.300 0.211 0.000 1.231 39 P CA 0.211 63.366 63.100 0.091 0.000 0.790 39 P CB 1.208 32.937 31.700 0.047 0.000 0.951 40 G N -1.112 107.825 108.800 0.229 0.000 2.603 40 G HA2 0.307 4.268 3.960 0.001 0.000 0.686 40 G HA3 0.307 4.268 3.960 0.001 0.000 0.686 40 G C -0.544 174.513 174.900 0.263 0.000 1.286 40 G CA -0.316 44.920 45.100 0.226 0.000 0.871 40 G HN 0.674 nan 8.290 nan 0.000 0.568 41 K N 0.132 120.607 120.400 0.125 0.000 2.270 41 K HA 0.650 4.971 4.320 0.001 0.000 0.276 41 K C 0.484 177.054 176.600 -0.051 0.000 1.023 41 K CA 0.599 56.878 56.287 -0.013 0.000 0.955 41 K CB 0.528 32.986 32.500 -0.070 0.000 0.975 41 K HN 1.767 nan 8.250 nan 0.000 0.471 42 W N -1.213 119.909 121.300 -0.297 0.000 2.820 42 W HA 0.790 5.450 4.660 0.001 0.000 0.350 42 W C -0.366 175.995 176.519 -0.264 0.000 1.116 42 W CA -0.781 56.261 57.345 -0.506 0.000 1.146 42 W CB 0.595 29.415 29.460 -1.065 0.000 1.433 42 W HN 0.791 nan 8.180 nan 0.000 0.561 43 K N 1.882 122.327 120.400 0.076 0.000 2.371 43 K HA 0.651 4.971 4.320 0.001 0.000 0.251 43 K C -3.077 173.680 176.600 0.263 0.000 0.934 43 K CA -1.711 54.585 56.287 0.016 0.000 0.798 43 K CB 1.031 33.520 32.500 -0.018 0.000 1.204 43 K HN 0.332 nan 8.250 nan 0.000 0.427 44 P HA 0.443 nan 4.420 nan 0.000 0.271 44 P C -0.418 176.967 177.300 0.142 0.000 1.216 44 P CA -0.120 63.145 63.100 0.275 0.000 0.776 44 P CB 1.011 32.840 31.700 0.216 0.000 0.881 45 K N 1.738 122.212 120.400 0.123 0.000 2.509 45 K HA 0.788 5.109 4.320 0.001 0.000 0.266 45 K C -0.918 175.741 176.600 0.098 0.000 0.987 45 K CA -0.715 55.628 56.287 0.093 0.000 0.868 45 K CB 1.451 34.001 32.500 0.084 0.000 1.421 45 K HN 0.494 nan 8.250 nan 0.000 0.444 46 M N 1.892 121.561 119.600 0.115 0.000 2.393 46 M HA 0.702 5.182 4.480 0.001 0.000 0.316 46 M C -0.428 176.008 176.300 0.226 0.000 1.087 46 M CA -1.048 54.356 55.300 0.174 0.000 0.937 46 M CB 1.592 34.305 32.600 0.190 0.000 1.668 46 M HN 0.782 nan 8.290 nan 0.000 0.438 47 I N -1.100 119.583 120.570 0.190 0.000 2.934 47 I HA 1.046 5.217 4.170 0.001 0.000 0.306 47 I C -0.591 175.360 176.117 -0.277 0.000 1.110 47 I CA -0.855 60.471 61.300 0.044 0.000 1.019 47 I CB 2.414 40.405 38.000 -0.014 0.000 1.227 47 I HN 0.676 nan 8.210 nan 0.000 0.434 48 G N 1.419 109.818 108.800 -0.667 0.000 2.542 48 G HA2 0.749 4.709 3.960 0.001 0.000 0.311 48 G HA3 0.749 4.709 3.960 0.001 0.000 0.311 48 G C -0.800 173.750 174.900 -0.584 0.000 1.298 48 G CA -0.525 43.791 45.100 -1.307 0.000 0.973 48 G HN 1.106 nan 8.290 nan 0.000 0.487 49 G N -0.143 108.398 108.800 -0.430 0.000 3.166 49 G HA2 0.430 4.391 3.960 0.001 0.000 0.267 49 G HA3 0.430 4.391 3.960 0.001 0.000 0.267 49 G C 0.626 175.425 174.900 -0.169 0.000 1.256 49 G CA -0.532 44.431 45.100 -0.228 0.000 0.859 49 G HN 0.608 nan 8.290 nan 0.000 0.590 50 I N 0.503 121.011 120.570 -0.102 0.000 2.676 50 I HA 0.051 4.221 4.170 0.001 0.000 0.259 50 I C 2.253 178.343 176.117 -0.045 0.000 1.194 50 I CA 1.371 62.633 61.300 -0.064 0.000 1.473 50 I CB 0.151 38.123 38.000 -0.047 0.000 1.096 50 I HN 0.498 nan 8.210 nan 0.000 0.443 51 G N -0.137 108.633 108.800 -0.050 0.000 2.838 51 G HA2 0.438 4.398 3.960 0.001 0.000 0.210 51 G HA3 0.438 4.398 3.960 0.001 0.000 0.210 51 G C 0.646 175.546 174.900 0.001 0.000 1.153 51 G CA 0.550 45.637 45.100 -0.022 0.000 0.778 51 G HN 0.604 nan 8.290 nan 0.000 0.539 52 G N -0.971 107.818 108.800 -0.019 0.000 2.280 52 G HA2 0.150 4.111 3.960 0.001 0.000 0.277 52 G HA3 0.150 4.111 3.960 0.001 0.000 0.277 52 G C -1.170 173.708 174.900 -0.037 0.000 1.288 52 G CA -1.032 44.108 45.100 0.067 0.000 1.075 52 G HN 0.149 nan 8.290 nan 0.000 0.480 53 F N 0.883 120.834 119.950 0.001 0.000 2.432 53 F HA 0.816 5.343 4.527 0.000 0.000 0.329 53 F C 1.083 176.884 175.800 0.002 0.000 1.076 53 F CA -0.321 57.681 58.000 0.002 0.000 1.018 53 F CB 1.705 40.707 39.000 0.005 0.000 1.201 53 F HN 0.625 nan 8.300 nan 0.000 0.489 54 I N -1.102 119.550 120.570 0.136 0.000 2.934 54 I HA 0.568 4.739 4.170 0.001 0.000 0.306 54 I C -1.286 174.889 176.117 0.097 0.000 1.110 54 I CA -1.176 60.176 61.300 0.085 0.000 1.019 54 I CB 2.316 40.330 38.000 0.023 0.000 1.227 54 I HN 0.355 nan 8.210 nan 0.000 0.434 55 K N 3.456 123.897 120.400 0.069 0.000 2.172 55 K HA 0.626 4.946 4.320 0.001 0.000 0.276 55 K C -0.617 176.000 176.600 0.027 0.000 1.013 55 K CA -0.630 55.694 56.287 0.062 0.000 0.913 55 K CB 2.086 34.621 32.500 0.058 0.000 1.055 55 K HN 0.605 nan 8.250 nan 0.000 0.461 56 V N -1.648 118.284 119.914 0.029 0.000 3.141 56 V HA 0.808 4.928 4.120 0.001 0.000 0.312 56 V C -0.488 175.588 176.094 -0.029 0.000 1.157 56 V CA -1.310 60.982 62.300 -0.013 0.000 1.041 56 V CB 1.587 33.414 31.823 0.007 0.000 1.071 56 V HN 0.810 nan 8.190 nan 0.000 0.441 57 R N 0.895 121.315 120.500 -0.133 0.000 2.265 57 R HA 0.722 5.063 4.340 0.001 0.000 0.319 57 R C -0.242 176.038 176.300 -0.034 0.000 1.006 57 R CA -0.403 55.570 56.100 -0.213 0.000 0.880 57 R CB 0.908 30.735 30.300 -0.788 0.000 1.077 57 R HN 1.016 nan 8.270 nan 0.000 0.454 58 Q N 2.197 122.024 119.800 0.046 0.000 2.331 58 Q HA 0.402 4.743 4.340 0.001 0.000 0.257 58 Q C -1.448 174.549 176.000 -0.006 0.000 0.957 58 Q CA -0.421 55.419 55.803 0.063 0.000 0.923 58 Q CB 0.771 29.554 28.738 0.075 0.000 1.212 58 Q HN 0.723 nan 8.270 nan 0.000 0.443 59 Y N 2.394 122.761 120.300 0.111 0.000 2.341 59 Y HA 0.300 4.851 4.550 0.001 0.000 0.337 59 Y C -0.197 175.746 175.900 0.072 0.000 1.014 59 Y CA -0.750 57.417 58.100 0.111 0.000 1.111 59 Y CB 1.454 39.962 38.460 0.081 0.000 1.194 59 Y HN 0.583 nan 8.280 nan 0.000 0.462 60 D N 2.869 123.388 120.400 0.198 0.000 2.229 60 D HA 0.153 4.794 4.640 0.001 0.000 0.249 60 D C -0.259 176.110 176.300 0.114 0.000 1.027 60 D CA -0.188 53.886 54.000 0.125 0.000 0.923 60 D CB 1.184 42.033 40.800 0.082 0.000 1.174 60 D HN 0.469 nan 8.370 nan 0.000 0.443 61 Q N 0.346 120.194 119.800 0.080 0.000 2.452 61 Q HA -0.165 4.176 4.340 0.001 0.000 0.318 61 Q C -0.627 175.409 176.000 0.059 0.000 1.386 61 Q CA 0.632 56.472 55.803 0.061 0.000 0.872 61 Q CB -1.111 27.658 28.738 0.053 0.000 1.151 61 Q HN 0.431 nan 8.270 nan 0.000 0.417 62 I N 1.412 122.017 120.570 0.058 0.000 2.315 62 I HA 0.270 4.440 4.170 0.001 0.000 0.291 62 I C -1.862 174.268 176.117 0.021 0.000 1.006 62 I CA -2.336 58.985 61.300 0.035 0.000 1.265 62 I CB 0.977 38.990 38.000 0.021 0.000 1.387 62 I HN -0.116 nan 8.210 nan 0.000 0.475 63 P HA 0.228 nan 4.420 nan 0.000 0.276 63 P C -0.764 176.538 177.300 0.003 0.000 1.235 63 P CA -0.103 63.004 63.100 0.010 0.000 0.772 63 P CB 0.861 32.566 31.700 0.009 0.000 0.871 64 V N 2.870 122.789 119.914 0.009 0.000 2.577 64 V HA 0.315 4.435 4.120 0.001 0.000 0.303 64 V C -0.061 176.044 176.094 0.017 0.000 1.042 64 V CA -0.664 61.639 62.300 0.006 0.000 0.872 64 V CB 1.953 33.779 31.823 0.005 0.000 0.998 64 V HN 0.483 nan 8.190 nan 0.000 0.423 65 E N 4.567 124.776 120.200 0.016 0.000 2.109 65 E HA 0.570 4.920 4.350 0.001 0.000 0.278 65 E C -1.270 175.351 176.600 0.036 0.000 0.954 65 E CA -0.530 55.887 56.400 0.028 0.000 0.779 65 E CB 1.114 30.823 29.700 0.016 0.000 1.093 65 E HN 0.672 nan 8.360 nan 0.000 0.401 66 I N 5.053 125.660 120.570 0.062 0.000 2.359 66 I HA 0.161 4.332 4.170 0.001 0.000 0.284 66 I C -0.046 176.132 176.117 0.101 0.000 1.018 66 I CA -0.713 60.622 61.300 0.058 0.000 1.173 66 I CB 1.281 39.304 38.000 0.039 0.000 1.326 66 I HN 0.757 nan 8.210 nan 0.000 0.462 67 C N 5.844 125.191 119.300 0.079 0.000 4.235 67 C HA -0.186 4.275 4.460 0.001 0.000 0.301 67 C C 1.632 176.714 174.990 0.154 0.000 1.409 67 C CA 0.740 59.819 59.018 0.102 0.000 2.024 67 C CB -2.274 25.524 27.740 0.097 0.000 1.286 67 C HN 1.315 nan 8.230 nan 0.000 0.746 68 G N -0.200 108.648 108.800 0.080 0.000 2.184 68 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 68 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 68 G C -0.076 174.772 174.900 -0.087 0.000 0.975 68 G CA 0.661 45.760 45.100 -0.003 0.000 0.642 68 G HN 0.988 nan 8.290 nan 0.000 0.536 69 H N 0.807 119.878 119.070 0.002 0.000 2.459 69 H HA 0.607 5.164 4.556 0.001 0.000 0.332 69 H C 0.583 175.912 175.328 0.002 0.000 1.094 69 H CA 0.170 56.220 56.048 0.002 0.000 1.224 69 H CB 1.453 31.217 29.762 0.003 0.000 1.449 69 H HN 0.543 nan 8.280 nan 0.000 0.484 70 K N 1.638 122.087 120.400 0.083 0.000 2.205 70 K HA 0.677 4.998 4.320 0.001 0.000 0.279 70 K C -0.407 176.227 176.600 0.057 0.000 1.027 70 K CA -0.234 56.083 56.287 0.051 0.000 0.932 70 K CB 1.006 33.519 32.500 0.022 0.000 1.032 70 K HN 0.757 nan 8.250 nan 0.000 0.466 71 A N 1.483 124.328 122.820 0.042 0.000 2.454 71 A HA 0.902 5.222 4.320 0.001 0.000 0.302 71 A C -0.989 176.611 177.584 0.026 0.000 1.079 71 A CA -0.698 51.360 52.037 0.034 0.000 0.731 71 A CB 1.064 20.083 19.000 0.031 0.000 1.299 71 A HN 0.732 nan 8.150 nan 0.000 0.413 72 I N 1.149 121.735 120.570 0.026 0.000 2.500 72 I HA 0.634 4.805 4.170 0.001 0.000 0.286 72 I C 0.371 176.506 176.117 0.029 0.000 1.063 72 I CA -0.114 61.201 61.300 0.026 0.000 1.062 72 I CB 2.132 40.147 38.000 0.025 0.000 1.223 72 I HN 0.971 nan 8.210 nan 0.000 0.435 73 G N 3.147 111.967 108.800 0.033 0.000 2.490 73 G HA2 0.382 4.342 3.960 0.001 0.000 0.308 73 G HA3 0.382 4.342 3.960 0.001 0.000 0.308 73 G C -1.271 173.659 174.900 0.051 0.000 1.286 73 G CA -0.458 44.665 45.100 0.038 0.000 0.825 73 G HN 0.278 nan 8.290 nan 0.000 0.479 74 T N 0.426 115.012 114.554 0.053 0.000 2.851 74 T HA 0.504 4.855 4.350 0.001 0.000 0.298 74 T C -0.226 174.516 174.700 0.071 0.000 0.977 74 T CA 0.067 62.210 62.100 0.072 0.000 1.126 74 T CB 1.227 70.133 68.868 0.063 0.000 0.916 74 T HN 0.507 nan 8.240 nan 0.000 0.529 75 V N 5.163 125.138 119.914 0.102 0.000 2.531 75 V HA 0.450 4.571 4.120 0.001 0.000 0.301 75 V C -0.217 175.958 176.094 0.136 0.000 1.034 75 V CA -0.894 61.458 62.300 0.086 0.000 0.865 75 V CB 1.680 33.534 31.823 0.051 0.000 0.995 75 V HN 0.717 nan 8.190 nan 0.000 0.424 76 L N 4.839 126.115 121.223 0.088 0.000 2.322 76 L HA 0.745 5.086 4.340 0.001 0.000 0.279 76 L C -0.684 176.222 176.870 0.060 0.000 1.036 76 L CA -0.829 54.063 54.840 0.087 0.000 0.807 76 L CB 1.913 44.000 42.059 0.047 0.000 1.226 76 L HN 0.327 nan 8.230 nan 0.000 0.433 77 V N 1.447 121.395 119.914 0.056 0.000 2.588 77 V HA 0.945 5.066 4.120 0.001 0.000 0.304 77 V C 0.237 176.302 176.094 -0.048 0.000 1.042 77 V CA -0.238 62.062 62.300 0.001 0.000 0.877 77 V CB 1.549 33.380 31.823 0.014 0.000 0.996 77 V HN 1.012 nan 8.190 nan 0.000 0.425 78 G N 4.874 113.645 108.800 -0.048 0.000 2.340 78 G HA2 0.482 4.443 3.960 0.001 0.000 0.299 78 G HA3 0.482 4.443 3.960 0.001 0.000 0.299 78 G C -3.351 171.525 174.900 -0.039 0.000 1.291 78 G CA -0.665 44.404 45.100 -0.052 0.000 0.841 78 G HN 0.422 nan 8.290 nan 0.000 0.500 79 P HA 0.307 nan 4.420 nan 0.000 0.268 79 P C -0.434 176.852 177.300 -0.024 0.000 1.485 79 P CA 0.466 63.551 63.100 -0.025 0.000 1.102 79 P CB 0.712 32.402 31.700 -0.017 0.000 1.501 80 T N 3.373 117.912 114.554 -0.025 0.000 2.900 80 T HA 0.504 4.854 4.350 0.001 0.000 0.295 80 T C -1.788 172.899 174.700 -0.023 0.000 1.044 80 T CA -2.177 59.908 62.100 -0.025 0.000 0.995 80 T CB 1.560 70.411 68.868 -0.028 0.000 1.072 80 T HN 0.047 nan 8.240 nan 0.000 0.473 81 P HA 0.197 nan 4.420 nan 0.000 0.236 81 P C 0.122 177.411 177.300 -0.018 0.000 1.177 81 P CA 0.263 63.352 63.100 -0.019 0.000 0.773 81 P CB 0.340 32.029 31.700 -0.017 0.000 0.878 82 V N 0.136 120.038 119.914 -0.020 0.000 3.012 82 V HA 0.358 4.479 4.120 0.001 0.000 0.307 82 V C -1.376 174.706 176.094 -0.021 0.000 1.166 82 V CA -1.109 61.180 62.300 -0.019 0.000 0.974 82 V CB 2.276 34.088 31.823 -0.019 0.000 1.040 82 V HN -0.159 nan 8.190 nan 0.000 0.428 83 N N 4.973 123.661 118.700 -0.020 0.000 2.497 83 N HA 0.422 5.163 4.740 0.001 0.000 0.268 83 N C -0.732 174.766 175.510 -0.019 0.000 1.171 83 N CA 0.310 53.348 53.050 -0.021 0.000 0.948 83 N CB 1.124 39.599 38.487 -0.020 0.000 1.069 83 N HN 0.588 nan 8.380 nan 0.000 0.460 84 I N 3.368 123.927 120.570 -0.019 0.000 2.410 84 I HA 0.264 4.435 4.170 0.001 0.000 0.286 84 I C -0.237 175.871 176.117 -0.015 0.000 1.009 84 I CA -0.716 60.573 61.300 -0.019 0.000 1.111 84 I CB 1.488 39.474 38.000 -0.023 0.000 1.262 84 I HN 0.167 nan 8.210 nan 0.000 0.443 85 I N 5.748 126.309 120.570 -0.014 0.000 2.312 85 I HA 0.360 4.531 4.170 0.001 0.000 0.291 85 I C 0.885 176.995 176.117 -0.012 0.000 1.031 85 I CA 0.105 61.399 61.300 -0.011 0.000 1.293 85 I CB 0.537 38.531 38.000 -0.010 0.000 1.403 85 I HN 0.597 nan 8.210 nan 0.000 0.484 86 G N 5.855 114.649 108.800 -0.009 0.000 2.642 86 G HA2 0.401 4.362 3.960 0.001 0.000 0.291 86 G HA3 0.401 4.362 3.960 0.001 0.000 0.291 86 G C 0.844 175.740 174.900 -0.007 0.000 1.345 86 G CA -0.545 44.549 45.100 -0.010 0.000 1.043 86 G HN 0.556 nan 8.290 nan 0.000 0.528 87 R N 0.127 120.624 120.500 -0.006 0.000 2.152 87 R HA -0.122 4.219 4.340 0.001 0.000 0.232 87 R C 2.390 178.690 176.300 0.000 0.000 1.117 87 R CA 1.366 57.464 56.100 -0.004 0.000 0.981 87 R CB -0.154 30.144 30.300 -0.003 0.000 0.870 87 R HN 0.691 nan 8.270 nan 0.000 0.451 88 N N 1.331 120.033 118.700 0.004 0.000 2.149 88 N HA -0.196 4.544 4.740 0.001 0.000 0.188 88 N C 1.593 177.109 175.510 0.010 0.000 1.019 88 N CA 1.508 54.563 53.050 0.010 0.000 0.857 88 N CB -0.348 38.148 38.487 0.015 0.000 0.997 88 N HN 0.289 nan 8.380 nan 0.000 0.426 89 L N -0.139 121.089 121.223 0.007 0.000 2.298 89 L HA 0.194 4.535 4.340 0.001 0.000 0.209 89 L C 2.488 179.358 176.870 0.000 0.000 1.084 89 L CA 0.063 54.907 54.840 0.008 0.000 0.816 89 L CB -0.224 41.841 42.059 0.009 0.000 0.967 89 L HN 0.005 nan 8.230 nan 0.000 0.460 90 L N 0.222 121.441 121.223 -0.007 0.000 2.079 90 L HA -0.194 4.146 4.340 0.001 0.000 0.210 90 L C 2.839 179.699 176.870 -0.017 0.000 1.081 90 L CA 1.964 56.794 54.840 -0.018 0.000 0.752 90 L CB -1.027 41.021 42.059 -0.019 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.429 111.121 114.554 -0.008 0.000 2.833 91 T HA -0.220 4.131 4.350 0.001 0.000 0.269 91 T C 1.758 176.458 174.700 0.000 0.000 1.054 91 T CA 0.961 63.059 62.100 -0.004 0.000 1.135 91 T CB -0.293 68.576 68.868 0.001 0.000 0.869 91 T HN 0.385 nan 8.240 nan 0.000 0.466 92 Q N 0.986 120.789 119.800 0.006 0.000 2.170 92 Q HA 0.045 4.386 4.340 0.001 0.000 0.203 92 Q C 2.366 178.379 176.000 0.022 0.000 0.976 92 Q CA 1.480 57.293 55.803 0.016 0.000 0.858 92 Q CB -0.447 28.304 28.738 0.021 0.000 0.907 92 Q HN 0.858 nan 8.270 nan 0.000 0.433 93 I N -4.130 116.442 120.570 0.004 0.000 3.883 93 I HA 0.365 4.535 4.170 0.001 0.000 0.326 93 I C 0.773 176.852 176.117 -0.063 0.000 1.283 93 I CA 0.482 61.774 61.300 -0.013 0.000 1.161 93 I CB 0.111 38.074 38.000 -0.063 0.000 1.012 93 I HN 0.135 nan 8.210 nan 0.000 0.421 94 G N 1.557 110.336 108.800 -0.034 0.000 2.182 94 G HA2 -0.297 3.664 3.960 0.001 0.000 0.248 94 G HA3 -0.297 3.664 3.960 0.001 0.000 0.248 94 G C 0.186 175.054 174.900 -0.052 0.000 1.042 94 G CA 0.064 45.145 45.100 -0.031 0.000 0.775 94 G HN 0.598 nan 8.290 nan 0.000 0.501 95 C N 1.988 121.253 119.300 -0.058 0.000 2.585 95 C HA 0.795 5.255 4.460 0.001 0.000 0.406 95 C C 1.222 176.193 174.990 -0.031 0.000 1.312 95 C CA 0.776 59.760 59.018 -0.057 0.000 1.924 95 C CB -0.419 27.286 27.740 -0.058 0.000 2.578 95 C HN 1.075 nan 8.230 nan 0.000 0.580 96 T N 4.600 119.140 114.554 -0.024 0.000 2.916 96 T HA 0.613 4.964 4.350 0.001 0.000 0.292 96 T C -0.824 173.879 174.700 0.004 0.000 1.064 96 T CA -0.817 61.277 62.100 -0.009 0.000 1.011 96 T CB 1.075 69.936 68.868 -0.011 0.000 1.152 96 T HN 0.615 nan 8.240 nan 0.000 0.510 97 L N 2.062 123.300 121.223 0.025 0.000 2.295 97 L HA 0.539 4.879 4.340 0.001 0.000 0.285 97 L C -0.062 176.859 176.870 0.085 0.000 1.035 97 L CA -0.803 54.075 54.840 0.063 0.000 0.806 97 L CB 1.041 43.155 42.059 0.091 0.000 1.214 97 L HN 0.691 nan 8.230 nan 0.000 0.426 98 N N 4.140 122.907 118.700 0.111 0.000 2.295 98 N HA 0.629 5.370 4.740 0.001 0.000 0.293 98 N C -1.235 174.396 175.510 0.201 0.000 1.040 98 N CA -0.312 52.777 53.050 0.066 0.000 0.840 98 N CB 2.760 41.258 38.487 0.019 0.000 1.468 98 N HN 0.365 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574