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 1wbm_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.892 120.706 119.800 0.024 0.000 2.333 2 Q HA 0.665 5.013 4.340 0.014 0.000 0.265 2 Q C -1.142 174.878 176.000 0.033 0.000 0.989 2 Q CA -0.653 55.165 55.803 0.026 0.000 0.842 2 Q CB 1.037 29.795 28.738 0.033 0.000 1.262 2 Q HN 0.397 nan 8.270 nan 0.000 0.451 3 I N 3.996 124.582 120.570 0.026 0.000 2.362 3 I HA 0.283 4.461 4.170 0.014 0.000 0.289 3 I C 0.423 176.561 176.117 0.034 0.000 0.994 3 I CA -0.739 60.580 61.300 0.031 0.000 1.158 3 I CB 1.841 39.848 38.000 0.013 0.000 1.315 3 I HN 0.695 nan 8.210 nan 0.000 0.451 4 T N 3.620 118.216 114.554 0.070 0.000 2.816 4 T HA 0.488 4.847 4.350 0.014 0.000 0.282 4 T C 0.433 175.120 174.700 -0.022 0.000 0.993 4 T CA -0.624 61.516 62.100 0.066 0.000 0.994 4 T CB 1.304 70.334 68.868 0.271 0.000 1.025 4 T HN 0.475 nan 8.240 nan 0.000 0.529 5 L N -0.276 120.812 121.223 -0.224 0.000 2.965 5 L HA 0.334 4.682 4.340 0.014 0.000 0.254 5 L C 0.883 177.568 176.870 -0.308 0.000 1.220 5 L CA -0.579 54.113 54.840 -0.246 0.000 1.023 5 L CB -0.276 41.623 42.059 -0.268 0.000 1.355 5 L HN 0.751 nan 8.230 nan 0.000 0.545 6 W N 1.140 122.436 121.300 -0.005 0.000 2.465 6 W HA -0.050 4.619 4.660 0.014 0.000 0.268 6 W C 1.360 177.875 176.519 -0.007 0.000 1.242 6 W CA 0.176 57.517 57.345 -0.007 0.000 1.248 6 W CB 0.071 29.528 29.460 -0.005 0.000 1.118 6 W HN 0.295 nan 8.180 nan 0.000 0.587 7 Q N -0.598 119.291 119.800 0.149 0.000 2.528 7 Q HA 0.502 4.851 4.340 0.014 0.000 0.289 7 Q C -0.407 175.613 176.000 0.032 0.000 1.091 7 Q CA -1.192 54.663 55.803 0.086 0.000 0.797 7 Q CB 1.069 29.862 28.738 0.092 0.000 1.466 7 Q HN -0.079 nan 8.270 nan 0.000 0.436 8 R N 1.461 121.972 120.500 0.018 0.000 2.538 8 R HA 0.108 4.457 4.340 0.014 0.000 0.282 8 R C -1.871 174.431 176.300 0.003 0.000 1.009 8 R CA -0.986 55.114 56.100 0.000 0.000 1.063 8 R CB 0.002 30.301 30.300 -0.001 0.000 0.945 8 R HN 0.461 nan 8.270 nan 0.000 0.414 9 P HA 0.042 nan 4.420 nan 0.000 0.237 9 P C -0.764 176.534 177.300 -0.004 0.000 1.788 9 P CA 0.279 63.376 63.100 -0.005 0.000 1.061 9 P CB 0.093 31.783 31.700 -0.016 0.000 1.967 10 L N 3.069 124.293 121.223 0.002 0.000 2.307 10 L HA 0.538 4.887 4.340 0.014 0.000 0.282 10 L C 0.854 177.725 176.870 0.003 0.000 1.051 10 L CA -0.846 53.995 54.840 0.001 0.000 0.804 10 L CB 1.682 43.743 42.059 0.003 0.000 1.197 10 L HN 0.113 nan 8.230 nan 0.000 0.431 11 V N -0.945 118.970 119.914 0.001 0.000 3.160 11 V HA 0.617 4.746 4.120 0.014 0.000 0.310 11 V C -0.209 175.888 176.094 0.004 0.000 1.181 11 V CA -0.673 61.629 62.300 0.004 0.000 1.047 11 V CB 1.912 33.736 31.823 0.001 0.000 1.068 11 V HN 0.630 nan 8.190 nan 0.000 0.441 12 T N 3.615 118.175 114.554 0.009 0.000 2.845 12 T HA 0.722 5.081 4.350 0.014 0.000 0.288 12 T C -0.050 174.657 174.700 0.010 0.000 0.980 12 T CA 0.040 62.145 62.100 0.008 0.000 1.071 12 T CB 0.683 69.557 68.868 0.010 0.000 0.941 12 T HN 0.956 nan 8.240 nan 0.000 0.487 13 I N -0.449 120.124 120.570 0.005 0.000 2.892 13 I HA 0.763 4.941 4.170 0.014 0.000 0.306 13 I C -0.759 175.359 176.117 0.003 0.000 1.078 13 I CA -1.252 60.052 61.300 0.006 0.000 1.032 13 I CB 2.309 40.310 38.000 0.001 0.000 1.229 13 I HN 0.370 nan 8.210 nan 0.000 0.435 14 K N 5.129 125.532 120.400 0.004 0.000 2.413 14 K HA 0.706 5.035 4.320 0.014 0.000 0.257 14 K C -1.898 174.699 176.600 -0.006 0.000 0.946 14 K CA -0.672 55.614 56.287 -0.001 0.000 0.823 14 K CB 2.253 34.754 32.500 0.003 0.000 1.109 14 K HN 0.837 nan 8.250 nan 0.000 0.427 15 I N 2.372 122.933 120.570 -0.015 0.000 2.692 15 I HA 0.347 4.526 4.170 0.014 0.000 0.293 15 I C 0.233 176.331 176.117 -0.031 0.000 1.200 15 I CA 0.052 61.337 61.300 -0.024 0.000 1.036 15 I CB 1.892 39.873 38.000 -0.033 0.000 1.258 15 I HN 0.868 nan 8.210 nan 0.000 0.421 16 G N 4.613 113.394 108.800 -0.032 0.000 2.283 16 G HA2 -0.122 3.846 3.960 0.014 0.000 0.280 16 G HA3 -0.122 3.846 3.960 0.014 0.000 0.280 16 G C 1.048 175.934 174.900 -0.024 0.000 1.029 16 G CA 0.557 45.637 45.100 -0.034 0.000 0.840 16 G HN 2.132 nan 8.290 nan 0.000 0.505 17 G N -2.069 106.720 108.800 -0.017 0.000 2.189 17 G HA2 -0.269 3.699 3.960 0.014 0.000 0.267 17 G HA3 -0.269 3.699 3.960 0.014 0.000 0.267 17 G C 0.267 175.160 174.900 -0.013 0.000 0.975 17 G CA 1.317 46.410 45.100 -0.012 0.000 0.644 17 G HN 1.194 nan 8.290 nan 0.000 0.537 18 Q N -0.705 119.085 119.800 -0.016 0.000 2.306 18 Q HA 0.726 5.074 4.340 0.014 0.000 0.265 18 Q C 0.026 176.018 176.000 -0.013 0.000 1.022 18 Q CA -0.852 54.942 55.803 -0.015 0.000 0.853 18 Q CB 1.911 30.637 28.738 -0.020 0.000 1.327 18 Q HN 0.306 nan 8.270 nan 0.000 0.449 19 L N 2.001 123.218 121.223 -0.010 0.000 2.289 19 L HA 0.523 4.872 4.340 0.014 0.000 0.285 19 L C -0.223 176.642 176.870 -0.009 0.000 1.049 19 L CA -0.253 54.583 54.840 -0.007 0.000 0.804 19 L CB 0.755 42.811 42.059 -0.003 0.000 1.195 19 L HN 0.448 nan 8.230 nan 0.000 0.428 20 K N 2.201 122.596 120.400 -0.008 0.000 2.509 20 K HA 0.484 4.812 4.320 0.014 0.000 0.266 20 K C -1.280 175.316 176.600 -0.007 0.000 0.987 20 K CA -0.942 55.339 56.287 -0.010 0.000 0.868 20 K CB 2.646 35.136 32.500 -0.016 0.000 1.421 20 K HN 0.456 nan 8.250 nan 0.000 0.444 21 E N 0.578 120.773 120.200 -0.007 0.000 2.204 21 E HA 0.602 4.961 4.350 0.014 0.000 0.276 21 E C -1.164 175.432 176.600 -0.007 0.000 0.974 21 E CA -0.760 55.637 56.400 -0.005 0.000 0.815 21 E CB 1.921 31.619 29.700 -0.003 0.000 1.119 21 E HN 0.567 nan 8.360 nan 0.000 0.393 22 A N 2.393 125.209 122.820 -0.007 0.000 2.539 22 A HA 0.517 4.845 4.320 0.014 0.000 0.296 22 A C -1.652 175.926 177.584 -0.009 0.000 1.073 22 A CA -0.722 51.309 52.037 -0.009 0.000 0.700 22 A CB 1.218 20.212 19.000 -0.010 0.000 1.296 22 A HN 0.469 nan 8.150 nan 0.000 0.405 23 L N 1.590 122.806 121.223 -0.012 0.000 2.276 23 L HA 0.534 4.883 4.340 0.014 0.000 0.286 23 L C -0.728 176.132 176.870 -0.017 0.000 1.061 23 L CA -0.227 54.605 54.840 -0.014 0.000 0.807 23 L CB 0.656 42.706 42.059 -0.015 0.000 1.177 23 L HN 0.581 nan 8.230 nan 0.000 0.429 24 L N 5.174 126.386 121.223 -0.018 0.000 2.407 24 L HA 0.256 4.604 4.340 0.014 0.000 0.282 24 L C -0.390 176.466 176.870 -0.023 0.000 1.110 24 L CA -0.020 54.807 54.840 -0.022 0.000 0.863 24 L CB 0.231 42.275 42.059 -0.025 0.000 1.207 24 L HN 0.598 nan 8.230 nan 0.000 0.454 25 D N 2.171 122.558 120.400 -0.022 0.000 2.464 25 D HA 0.091 4.739 4.640 0.014 0.000 0.243 25 D C 1.249 177.536 176.300 -0.021 0.000 1.104 25 D CA -0.352 53.634 54.000 -0.023 0.000 0.883 25 D CB 1.451 42.237 40.800 -0.023 0.000 1.050 25 D HN 0.574 nan 8.370 nan 0.000 0.524 26 T N -0.259 114.282 114.554 -0.021 0.000 3.051 26 T HA 0.004 4.363 4.350 0.014 0.000 0.269 26 T C 1.624 176.315 174.700 -0.016 0.000 1.127 26 T CA 0.704 62.795 62.100 -0.015 0.000 1.107 26 T CB 0.086 68.948 68.868 -0.010 0.000 0.898 26 T HN 0.290 nan 8.240 nan 0.000 0.517 27 G N 0.468 109.254 108.800 -0.022 0.000 3.042 27 G HA2 0.513 4.482 3.960 0.014 0.000 0.212 27 G HA3 0.513 4.482 3.960 0.014 0.000 0.212 27 G C 0.426 175.311 174.900 -0.026 0.000 1.166 27 G CA 0.009 45.094 45.100 -0.025 0.000 0.767 27 G HN 0.800 nan 8.290 nan 0.000 0.546 28 A N 0.528 123.335 122.820 -0.023 0.000 2.260 28 A HA 0.524 4.852 4.320 0.014 0.000 0.314 28 A C 0.702 178.278 177.584 -0.013 0.000 1.257 28 A CA -0.497 51.527 52.037 -0.021 0.000 0.871 28 A CB 0.812 19.800 19.000 -0.020 0.000 1.166 28 A HN 0.061 nan 8.150 nan 0.000 0.522 29 D N 1.071 121.464 120.400 -0.011 0.000 2.144 29 D HA -0.053 4.595 4.640 0.014 0.000 0.200 29 D C 0.047 176.349 176.300 0.004 0.000 0.978 29 D CA 1.468 55.467 54.000 -0.002 0.000 0.833 29 D CB 0.276 41.077 40.800 0.001 0.000 0.961 29 D HN 0.627 nan 8.370 nan 0.000 0.470 30 D N -0.451 119.951 120.400 0.004 0.000 2.467 30 D HA 0.281 4.930 4.640 0.014 0.000 0.245 30 D C -0.326 175.979 176.300 0.009 0.000 1.038 30 D CA -0.335 53.673 54.000 0.013 0.000 1.038 30 D CB 1.420 42.233 40.800 0.022 0.000 1.278 30 D HN -0.273 nan 8.370 nan 0.000 0.564 31 T N 0.523 115.087 114.554 0.016 0.000 2.758 31 T HA 0.485 4.843 4.350 0.014 0.000 0.285 31 T C -0.293 174.418 174.700 0.017 0.000 0.981 31 T CA -0.504 61.604 62.100 0.012 0.000 0.965 31 T CB 0.984 69.861 68.868 0.014 0.000 0.927 31 T HN 0.042 nan 8.240 nan 0.000 0.448 32 V N 5.293 125.211 119.914 0.007 0.000 2.531 32 V HA 0.548 4.677 4.120 0.014 0.000 0.301 32 V C -0.409 175.683 176.094 -0.004 0.000 1.034 32 V CA -0.887 61.418 62.300 0.008 0.000 0.865 32 V CB 1.675 33.500 31.823 0.004 0.000 0.995 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 L N 2.591 123.809 121.223 -0.009 0.000 2.322 33 L HA 0.620 4.969 4.340 0.014 0.000 0.269 33 L C 0.326 177.180 176.870 -0.028 0.000 1.012 33 L CA -0.859 53.968 54.840 -0.022 0.000 0.815 33 L CB 1.928 43.967 42.059 -0.033 0.000 1.295 33 L HN 0.586 nan 8.230 nan 0.000 0.438 34 E N 0.393 120.575 120.200 -0.031 0.000 2.408 34 E HA 0.015 4.373 4.350 0.014 0.000 0.259 34 E C -0.477 176.096 176.600 -0.045 0.000 1.110 34 E CA -0.408 55.972 56.400 -0.033 0.000 0.929 34 E CB 0.505 30.188 29.700 -0.028 0.000 0.971 34 E HN 0.332 nan 8.360 nan 0.000 0.438 35 E N 2.504 122.677 120.200 -0.046 0.000 2.966 35 E HA -0.107 4.252 4.350 0.014 0.000 0.254 35 E C -0.672 175.890 176.600 -0.063 0.000 0.923 35 E CA 1.011 57.376 56.400 -0.058 0.000 0.960 35 E CB -0.038 29.632 29.700 -0.050 0.000 0.901 35 E HN 0.464 nan 8.360 nan 0.000 0.525 36 M N 1.269 120.818 119.600 -0.085 0.000 2.949 36 M HA 0.420 4.908 4.480 0.014 0.000 0.270 36 M C -1.085 175.141 176.300 -0.124 0.000 1.221 36 M CA -0.972 54.273 55.300 -0.093 0.000 0.818 36 M CB 1.608 34.150 32.600 -0.098 0.000 1.635 36 M HN 0.182 nan 8.290 nan 0.000 0.492 37 S N 0.890 116.520 115.700 -0.117 0.000 2.437 37 S HA 0.817 5.296 4.470 0.014 0.000 0.305 37 S C -1.110 173.375 174.600 -0.192 0.000 1.109 37 S CA -0.669 57.457 58.200 -0.124 0.000 1.099 37 S CB 0.477 63.641 63.200 -0.059 0.000 1.004 37 S HN 0.587 nan 8.310 nan 0.000 0.475 38 L N 5.272 126.307 121.223 -0.314 0.000 2.333 38 L HA 0.666 5.015 4.340 0.014 0.000 0.263 38 L C -1.969 174.808 176.870 -0.154 0.000 1.014 38 L CA -2.169 52.434 54.840 -0.396 0.000 0.820 38 L CB 2.231 43.710 42.059 -0.967 0.000 1.352 38 L HN 0.526 nan 8.230 nan 0.000 0.421 39 P HA 0.449 nan 4.420 nan 0.000 0.279 39 P C -0.131 177.299 177.300 0.216 0.000 1.252 39 P CA 0.133 63.284 63.100 0.084 0.000 0.811 39 P CB 1.525 33.253 31.700 0.047 0.000 1.035 40 G N 1.144 110.064 108.800 0.200 0.000 2.728 40 G HA2 -0.149 3.819 3.960 0.014 0.000 0.294 40 G HA3 -0.149 3.819 3.960 0.014 0.000 0.294 40 G C -0.730 174.317 174.900 0.246 0.000 1.342 40 G CA -0.777 44.445 45.100 0.202 0.000 0.866 40 G HN 0.740 nan 8.290 nan 0.000 0.534 41 R N -0.326 120.252 120.500 0.130 0.000 2.528 41 R HA 0.609 4.957 4.340 0.014 0.000 0.271 41 R C 0.376 176.650 176.300 -0.043 0.000 1.056 41 R CA -0.023 56.096 56.100 0.031 0.000 1.117 41 R CB 0.895 31.152 30.300 -0.071 0.000 1.085 41 R HN 0.730 nan 8.270 nan 0.000 0.530 42 W N 0.481 121.589 121.300 -0.318 0.000 2.882 42 W HA 0.575 5.238 4.660 0.006 0.000 0.345 42 W C -1.200 175.156 176.519 -0.272 0.000 1.125 42 W CA -1.049 55.976 57.345 -0.533 0.000 1.167 42 W CB 0.618 29.509 29.460 -0.948 0.000 1.431 42 W HN 0.304 nan 8.180 nan 0.000 0.543 43 K N 2.026 122.411 120.400 -0.025 0.000 2.267 43 K HA 0.485 4.813 4.320 0.014 0.000 0.246 43 K C -2.437 174.259 176.600 0.160 0.000 0.954 43 K CA -1.721 54.519 56.287 -0.077 0.000 0.824 43 K CB 2.589 35.061 32.500 -0.047 0.000 1.167 43 K HN 0.098 nan 8.250 nan 0.000 0.431 44 P HA 0.227 nan 4.420 nan 0.000 0.282 44 P C -1.419 175.960 177.300 0.133 0.000 1.249 44 P CA -0.375 62.855 63.100 0.216 0.000 0.806 44 P CB 1.242 33.020 31.700 0.131 0.000 0.984 45 K N 2.142 122.626 120.400 0.140 0.000 2.546 45 K HA 0.518 4.846 4.320 0.014 0.000 0.264 45 K C -1.195 175.470 176.600 0.109 0.000 0.937 45 K CA -0.702 55.647 56.287 0.103 0.000 0.833 45 K CB 1.607 34.162 32.500 0.093 0.000 1.378 45 K HN 0.322 nan 8.250 nan 0.000 0.432 46 M N 5.349 125.018 119.600 0.117 0.000 2.243 46 M HA 0.437 4.925 4.480 0.014 0.000 0.324 46 M C -0.428 175.998 176.300 0.209 0.000 1.031 46 M CA -0.736 54.665 55.300 0.167 0.000 0.949 46 M CB 1.001 33.696 32.600 0.157 0.000 1.615 46 M HN 0.601 nan 8.290 nan 0.000 0.430 47 I N -0.299 120.382 120.570 0.186 0.000 2.569 47 I HA 0.963 5.141 4.170 0.014 0.000 0.296 47 I C -0.009 176.069 176.117 -0.065 0.000 1.028 47 I CA -0.835 60.516 61.300 0.085 0.000 1.082 47 I CB 2.235 40.248 38.000 0.023 0.000 1.264 47 I HN 0.647 nan 8.210 nan 0.000 0.429 48 G N 2.784 111.368 108.800 -0.360 0.000 2.415 48 G HA2 0.707 4.676 3.960 0.014 0.000 0.327 48 G HA3 0.707 4.676 3.960 0.014 0.000 0.327 48 G C -0.520 174.084 174.900 -0.494 0.000 1.182 48 G CA -0.615 43.908 45.100 -0.961 0.000 0.924 48 G HN 1.046 nan 8.290 nan 0.000 0.470 49 G N 0.253 108.812 108.800 -0.401 0.000 3.209 49 G HA2 0.427 4.396 3.960 0.014 0.000 0.236 49 G HA3 0.427 4.396 3.960 0.014 0.000 0.236 49 G C 0.821 175.608 174.900 -0.188 0.000 1.329 49 G CA -0.627 44.341 45.100 -0.220 0.000 1.015 49 G HN 0.636 nan 8.290 nan 0.000 0.571 50 I N 0.020 120.522 120.570 -0.114 0.000 2.614 50 I HA 0.019 4.198 4.170 0.014 0.000 0.258 50 I C 2.106 178.185 176.117 -0.063 0.000 1.189 50 I CA 1.578 62.830 61.300 -0.080 0.000 1.462 50 I CB 0.109 38.076 38.000 -0.055 0.000 1.092 50 I HN 0.480 nan 8.210 nan 0.000 0.442 51 G N -0.229 108.533 108.800 -0.063 0.000 3.020 51 G HA2 0.489 4.457 3.960 0.014 0.000 0.217 51 G HA3 0.489 4.457 3.960 0.014 0.000 0.217 51 G C 0.529 175.422 174.900 -0.012 0.000 1.144 51 G CA 0.490 45.572 45.100 -0.030 0.000 0.760 51 G HN 0.633 nan 8.290 nan 0.000 0.548 52 G N -0.811 107.954 108.800 -0.058 0.000 2.278 52 G HA2 0.259 4.227 3.960 0.014 0.000 0.265 52 G HA3 0.259 4.227 3.960 0.014 0.000 0.265 52 G C -1.393 173.445 174.900 -0.104 0.000 1.329 52 G CA -1.039 44.077 45.100 0.026 0.000 1.017 52 G HN 0.141 nan 8.290 nan 0.000 0.472 53 F N 0.690 120.643 119.950 0.004 0.000 2.523 53 F HA 0.853 5.387 4.527 0.011 0.000 0.329 53 F C 0.872 176.676 175.800 0.006 0.000 1.061 53 F CA -0.734 57.270 58.000 0.006 0.000 0.967 53 F CB 1.911 40.916 39.000 0.009 0.000 1.218 53 F HN 0.635 nan 8.300 nan 0.000 0.480 54 I N -1.289 119.392 120.570 0.184 0.000 2.865 54 I HA 0.594 4.772 4.170 0.014 0.000 0.302 54 I C -1.397 174.785 176.117 0.108 0.000 1.140 54 I CA -1.158 60.207 61.300 0.107 0.000 1.021 54 I CB 2.452 40.481 38.000 0.049 0.000 1.233 54 I HN 0.395 nan 8.210 nan 0.000 0.427 55 K N 3.879 124.326 120.400 0.078 0.000 2.172 55 K HA 0.675 5.004 4.320 0.014 0.000 0.276 55 K C -0.614 176.011 176.600 0.041 0.000 1.013 55 K CA -0.689 55.642 56.287 0.073 0.000 0.913 55 K CB 2.122 34.663 32.500 0.068 0.000 1.055 55 K HN 0.599 nan 8.250 nan 0.000 0.461 56 V N -0.425 119.518 119.914 0.048 0.000 3.130 56 V HA 0.572 4.701 4.120 0.014 0.000 0.310 56 V C -0.886 175.212 176.094 0.006 0.000 1.158 56 V CA -1.359 60.946 62.300 0.008 0.000 1.029 56 V CB 1.949 33.791 31.823 0.030 0.000 1.057 56 V HN 0.683 nan 8.190 nan 0.000 0.436 57 R N 1.685 122.132 120.500 -0.089 0.000 2.346 57 R HA 0.514 4.863 4.340 0.014 0.000 0.311 57 R C -0.712 175.618 176.300 0.051 0.000 0.983 57 R CA -0.459 55.559 56.100 -0.136 0.000 0.880 57 R CB 1.844 31.718 30.300 -0.710 0.000 1.100 57 R HN 0.899 nan 8.270 nan 0.000 0.453 58 Q N 3.241 123.102 119.800 0.102 0.000 2.290 58 Q HA 0.252 4.600 4.340 0.014 0.000 0.259 58 Q C -1.496 174.496 176.000 -0.013 0.000 0.941 58 Q CA -0.526 55.334 55.803 0.096 0.000 0.912 58 Q CB 0.870 29.663 28.738 0.093 0.000 1.244 58 Q HN 0.506 nan 8.270 nan 0.000 0.441 59 Y N 1.898 122.266 120.300 0.114 0.000 2.393 59 Y HA 0.370 4.927 4.550 0.011 0.000 0.341 59 Y C -0.264 175.678 175.900 0.071 0.000 0.988 59 Y CA -0.813 57.351 58.100 0.107 0.000 1.078 59 Y CB 1.715 40.223 38.460 0.081 0.000 1.203 59 Y HN 0.586 nan 8.280 nan 0.000 0.453 60 D N 1.304 121.819 120.400 0.192 0.000 2.272 60 D HA 0.179 4.827 4.640 0.014 0.000 0.247 60 D C -0.434 175.931 176.300 0.109 0.000 0.990 60 D CA -0.581 53.492 54.000 0.121 0.000 0.931 60 D CB 1.576 42.422 40.800 0.077 0.000 1.195 60 D HN 0.623 nan 8.370 nan 0.000 0.477 61 Q N 0.239 120.085 119.800 0.077 0.000 2.452 61 Q HA -0.172 4.177 4.340 0.014 0.000 0.318 61 Q C -0.981 175.054 176.000 0.059 0.000 1.386 61 Q CA 0.271 56.110 55.803 0.059 0.000 0.872 61 Q CB -0.652 28.117 28.738 0.051 0.000 1.151 61 Q HN 0.324 nan 8.270 nan 0.000 0.417 62 I N 1.610 122.215 120.570 0.059 0.000 2.353 62 I HA 0.205 4.383 4.170 0.014 0.000 0.293 62 I C 0.372 176.504 176.117 0.024 0.000 0.992 62 I CA -0.730 60.593 61.300 0.040 0.000 1.268 62 I CB 1.084 39.104 38.000 0.033 0.000 1.387 62 I HN 0.278 nan 8.210 nan 0.000 0.478 63 L N 8.270 129.502 121.223 0.015 0.000 2.319 63 L HA 0.477 4.826 4.340 0.014 0.000 0.280 63 L C -0.482 176.392 176.870 0.006 0.000 1.099 63 L CA 0.425 55.272 54.840 0.012 0.000 0.828 63 L CB 0.435 42.500 42.059 0.009 0.000 1.150 63 L HN 0.540 nan 8.230 nan 0.000 0.442 64 I N 4.306 124.883 120.570 0.012 0.000 2.607 64 I HA 0.372 4.550 4.170 0.014 0.000 0.290 64 I C -1.203 174.927 176.117 0.021 0.000 1.129 64 I CA -0.510 60.796 61.300 0.010 0.000 1.042 64 I CB 1.778 39.782 38.000 0.007 0.000 1.242 64 I HN 0.739 nan 8.210 nan 0.000 0.421 65 E N 7.887 128.099 120.200 0.020 0.000 2.134 65 E HA 0.509 4.867 4.350 0.014 0.000 0.278 65 E C -1.442 175.182 176.600 0.040 0.000 0.959 65 E CA -0.642 55.779 56.400 0.035 0.000 0.783 65 E CB 1.306 31.022 29.700 0.026 0.000 1.095 65 E HN 0.548 nan 8.360 nan 0.000 0.399 66 I N 4.505 125.114 120.570 0.064 0.000 2.382 66 I HA 0.180 4.359 4.170 0.014 0.000 0.285 66 I C -0.124 176.048 176.117 0.090 0.000 1.007 66 I CA -0.839 60.490 61.300 0.049 0.000 1.142 66 I CB 1.341 39.350 38.000 0.016 0.000 1.289 66 I HN 0.732 nan 8.210 nan 0.000 0.453 67 C N 5.562 124.906 119.300 0.074 0.000 4.114 67 C HA -0.169 4.300 4.460 0.014 0.000 0.300 67 C C 1.669 176.783 174.990 0.207 0.000 1.423 67 C CA 0.850 59.933 59.018 0.109 0.000 2.034 67 C CB -2.447 25.338 27.740 0.075 0.000 1.299 67 C HN 1.309 nan 8.230 nan 0.000 0.727 68 G N -1.212 107.666 108.800 0.129 0.000 2.205 68 G HA2 -0.256 3.712 3.960 0.014 0.000 0.261 68 G HA3 -0.256 3.712 3.960 0.014 0.000 0.261 68 G C -0.275 174.637 174.900 0.021 0.000 0.980 68 G CA 0.700 45.838 45.100 0.064 0.000 0.632 68 G HN 0.860 nan 8.290 nan 0.000 0.533 69 H N 1.075 120.146 119.070 0.002 0.000 2.604 69 H HA 0.567 5.131 4.556 0.014 0.000 0.306 69 H C 0.498 175.827 175.328 0.002 0.000 1.075 69 H CA -0.147 55.903 56.048 0.002 0.000 1.357 69 H CB 0.928 30.692 29.762 0.003 0.000 1.426 69 H HN 0.201 nan 8.280 nan 0.000 0.470 70 K N 2.150 122.596 120.400 0.076 0.000 2.249 70 K HA 0.650 4.978 4.320 0.014 0.000 0.280 70 K C -0.460 176.175 176.600 0.058 0.000 1.033 70 K CA -0.501 55.816 56.287 0.050 0.000 0.946 70 K CB 1.165 33.678 32.500 0.020 0.000 1.005 70 K HN 0.679 nan 8.250 nan 0.000 0.469 71 A N 3.582 126.430 122.820 0.046 0.000 2.498 71 A HA 0.744 5.072 4.320 0.014 0.000 0.298 71 A C -1.008 176.594 177.584 0.029 0.000 1.075 71 A CA -0.812 51.249 52.037 0.039 0.000 0.714 71 A CB 1.043 20.065 19.000 0.037 0.000 1.299 71 A HN 0.689 nan 8.150 nan 0.000 0.407 72 I N 1.371 121.958 120.570 0.028 0.000 2.529 72 I HA 0.605 4.783 4.170 0.014 0.000 0.284 72 I C 0.376 176.511 176.117 0.031 0.000 1.088 72 I CA -0.107 61.209 61.300 0.028 0.000 1.062 72 I CB 1.953 39.969 38.000 0.026 0.000 1.218 72 I HN 0.953 nan 8.210 nan 0.000 0.442 73 G N 3.269 112.090 108.800 0.035 0.000 2.650 73 G HA2 0.388 4.356 3.960 0.014 0.000 0.310 73 G HA3 0.388 4.356 3.960 0.014 0.000 0.310 73 G C -1.204 173.728 174.900 0.053 0.000 1.270 73 G CA -0.380 44.743 45.100 0.040 0.000 0.810 73 G HN 0.251 nan 8.290 nan 0.000 0.493 74 T N 0.522 115.109 114.554 0.055 0.000 2.814 74 T HA 0.510 4.868 4.350 0.014 0.000 0.297 74 T C -0.275 174.470 174.700 0.075 0.000 0.956 74 T CA 0.080 62.224 62.100 0.074 0.000 1.123 74 T CB 1.177 70.084 68.868 0.065 0.000 0.902 74 T HN 0.471 nan 8.240 nan 0.000 0.528 75 V N 5.221 125.200 119.914 0.107 0.000 2.588 75 V HA 0.469 4.597 4.120 0.014 0.000 0.304 75 V C -0.232 175.950 176.094 0.148 0.000 1.042 75 V CA -0.909 61.447 62.300 0.094 0.000 0.877 75 V CB 1.739 33.596 31.823 0.057 0.000 0.996 75 V HN 0.718 nan 8.190 nan 0.000 0.425 76 L N 4.676 125.961 121.223 0.102 0.000 2.322 76 L HA 0.751 5.099 4.340 0.014 0.000 0.279 76 L C -0.724 176.193 176.870 0.080 0.000 1.036 76 L CA -0.852 54.055 54.840 0.111 0.000 0.807 76 L CB 1.957 44.058 42.059 0.070 0.000 1.226 76 L HN 0.332 nan 8.230 nan 0.000 0.433 77 V N 1.426 121.392 119.914 0.087 0.000 2.588 77 V HA 0.947 5.075 4.120 0.014 0.000 0.304 77 V C 0.247 176.327 176.094 -0.024 0.000 1.042 77 V CA -0.242 62.071 62.300 0.021 0.000 0.877 77 V CB 1.465 33.300 31.823 0.020 0.000 0.996 77 V HN 1.012 nan 8.190 nan 0.000 0.425 78 G N 4.593 113.374 108.800 -0.033 0.000 2.341 78 G HA2 0.432 4.401 3.960 0.014 0.000 0.299 78 G HA3 0.432 4.401 3.960 0.014 0.000 0.299 78 G C -3.047 171.835 174.900 -0.029 0.000 1.274 78 G CA -0.455 44.621 45.100 -0.040 0.000 0.853 78 G HN 0.411 nan 8.290 nan 0.000 0.493 79 P HA 0.162 nan 4.420 nan 0.000 0.238 79 P C 0.288 177.581 177.300 -0.012 0.000 1.714 79 P CA 0.430 63.520 63.100 -0.016 0.000 0.908 79 P CB -0.311 31.383 31.700 -0.010 0.000 1.893 80 T N 1.089 115.634 114.554 -0.015 0.000 2.910 80 T HA 0.288 4.647 4.350 0.014 0.000 0.293 80 T C -1.377 173.314 174.700 -0.016 0.000 1.015 80 T CA -1.726 60.365 62.100 -0.015 0.000 1.094 80 T CB 0.700 69.559 68.868 -0.015 0.000 0.968 80 T HN -0.036 nan 8.240 nan 0.000 0.521 81 P HA 0.094 nan 4.420 nan 0.000 0.221 81 P C -0.218 177.073 177.300 -0.014 0.000 1.150 81 P CA 0.515 63.606 63.100 -0.014 0.000 0.800 81 P CB 0.049 31.740 31.700 -0.015 0.000 0.787 82 V N -5.739 114.166 119.914 -0.016 0.000 3.216 82 V HA 0.471 4.599 4.120 0.014 0.000 0.302 82 V C -1.154 174.931 176.094 -0.016 0.000 1.286 82 V CA -1.406 60.885 62.300 -0.015 0.000 1.048 82 V CB 1.732 33.547 31.823 -0.014 0.000 1.081 82 V HN -0.282 nan 8.190 nan 0.000 0.442 83 N N 1.593 120.284 118.700 -0.015 0.000 2.475 83 N HA 0.547 5.296 4.740 0.014 0.000 0.267 83 N C -0.814 174.688 175.510 -0.014 0.000 1.169 83 N CA 0.222 53.263 53.050 -0.015 0.000 0.947 83 N CB 1.148 39.625 38.487 -0.016 0.000 1.061 83 N HN 0.709 nan 8.380 nan 0.000 0.466 84 I N 3.016 123.578 120.570 -0.013 0.000 2.436 84 I HA 0.291 4.470 4.170 0.014 0.000 0.289 84 I C -0.254 175.857 176.117 -0.010 0.000 1.010 84 I CA -0.724 60.568 61.300 -0.013 0.000 1.098 84 I CB 1.730 39.721 38.000 -0.015 0.000 1.266 84 I HN 0.160 nan 8.210 nan 0.000 0.434 85 I N 5.591 126.154 120.570 -0.012 0.000 2.306 85 I HA 0.355 4.534 4.170 0.014 0.000 0.288 85 I C 0.853 176.963 176.117 -0.011 0.000 1.036 85 I CA 0.046 61.340 61.300 -0.010 0.000 1.221 85 I CB 0.511 38.504 38.000 -0.013 0.000 1.385 85 I HN 0.629 nan 8.210 nan 0.000 0.472 86 G N 5.659 114.455 108.800 -0.006 0.000 2.537 86 G HA2 0.357 4.325 3.960 0.014 0.000 0.297 86 G HA3 0.357 4.325 3.960 0.014 0.000 0.297 86 G C 0.940 175.837 174.900 -0.005 0.000 1.310 86 G CA -0.516 44.580 45.100 -0.007 0.000 1.027 86 G HN 0.558 nan 8.290 nan 0.000 0.505 87 R N 0.152 120.649 120.500 -0.005 0.000 2.139 87 R HA -0.160 4.189 4.340 0.014 0.000 0.243 87 R C 2.408 178.709 176.300 0.001 0.000 1.145 87 R CA 1.587 57.685 56.100 -0.003 0.000 0.976 87 R CB -0.217 30.082 30.300 -0.002 0.000 0.866 87 R HN 0.713 nan 8.270 nan 0.000 0.449 88 N N 1.173 119.876 118.700 0.006 0.000 2.205 88 N HA -0.192 4.556 4.740 0.014 0.000 0.186 88 N C 1.575 177.091 175.510 0.010 0.000 1.015 88 N CA 1.473 54.529 53.050 0.011 0.000 0.862 88 N CB -0.284 38.213 38.487 0.017 0.000 0.986 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.134 121.093 121.223 0.006 0.000 2.357 89 L HA 0.202 4.550 4.340 0.014 0.000 0.211 89 L C 2.452 179.319 176.870 -0.005 0.000 1.075 89 L CA 0.052 54.895 54.840 0.005 0.000 0.830 89 L CB -0.174 41.888 42.059 0.006 0.000 0.996 89 L HN 0.010 nan 8.230 nan 0.000 0.467 90 L N 0.205 121.421 121.223 -0.012 0.000 2.079 90 L HA -0.203 4.146 4.340 0.014 0.000 0.210 90 L C 2.807 179.664 176.870 -0.021 0.000 1.081 90 L CA 1.997 56.823 54.840 -0.024 0.000 0.752 90 L CB -0.995 41.050 42.059 -0.022 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.682 110.866 114.554 -0.009 0.000 2.867 91 T HA -0.220 4.139 4.350 0.014 0.000 0.268 91 T C 1.781 176.481 174.700 0.000 0.000 1.057 91 T CA 0.888 62.985 62.100 -0.005 0.000 1.136 91 T CB -0.251 68.617 68.868 0.000 0.000 0.874 91 T HN 0.351 nan 8.240 nan 0.000 0.466 92 Q N 0.855 120.658 119.800 0.005 0.000 2.170 92 Q HA 0.042 4.390 4.340 0.014 0.000 0.203 92 Q C 2.250 178.265 176.000 0.025 0.000 0.976 92 Q CA 1.400 57.214 55.803 0.017 0.000 0.858 92 Q CB -0.381 28.370 28.738 0.022 0.000 0.907 92 Q HN 0.860 nan 8.270 nan 0.000 0.433 93 I N -4.296 116.276 120.570 0.002 0.000 3.875 93 I HA 0.353 4.532 4.170 0.014 0.000 0.329 93 I C 0.795 176.892 176.117 -0.034 0.000 1.295 93 I CA 0.418 61.711 61.300 -0.012 0.000 1.129 93 I CB -0.040 37.883 38.000 -0.129 0.000 1.008 93 I HN 0.102 nan 8.210 nan 0.000 0.413 94 G N 1.700 110.492 108.800 -0.014 0.000 2.221 94 G HA2 -0.313 3.656 3.960 0.014 0.000 0.265 94 G HA3 -0.313 3.656 3.960 0.014 0.000 0.265 94 G C 0.191 175.072 174.900 -0.033 0.000 1.041 94 G CA 0.148 45.241 45.100 -0.012 0.000 0.807 94 G HN 0.624 nan 8.290 nan 0.000 0.502 95 C N 1.825 121.097 119.300 -0.046 0.000 2.514 95 C HA 0.822 5.291 4.460 0.014 0.000 0.392 95 C C 1.131 176.104 174.990 -0.029 0.000 1.294 95 C CA 0.717 59.706 59.018 -0.049 0.000 1.957 95 C CB -0.292 27.413 27.740 -0.058 0.000 2.541 95 C HN 1.136 nan 8.230 nan 0.000 0.569 96 T N 4.670 119.209 114.554 -0.025 0.000 2.906 96 T HA 0.575 4.934 4.350 0.014 0.000 0.295 96 T C -0.862 173.832 174.700 -0.010 0.000 1.075 96 T CA -0.801 61.288 62.100 -0.019 0.000 1.005 96 T CB 1.012 69.864 68.868 -0.026 0.000 1.136 96 T HN 0.630 nan 8.240 nan 0.000 0.498 97 L N 2.373 123.596 121.223 -0.000 0.000 2.289 97 L HA 0.545 4.893 4.340 0.014 0.000 0.285 97 L C 0.032 176.906 176.870 0.008 0.000 1.049 97 L CA -0.780 54.081 54.840 0.034 0.000 0.804 97 L CB 0.874 42.979 42.059 0.077 0.000 1.195 97 L HN 0.699 nan 8.230 nan 0.000 0.428 98 N N 3.882 122.607 118.700 0.041 0.000 2.242 98 N HA 0.694 5.442 4.740 0.014 0.000 0.292 98 N C -1.185 174.391 175.510 0.110 0.000 1.125 98 N CA -0.325 52.703 53.050 -0.037 0.000 0.783 98 N CB 2.990 41.458 38.487 -0.031 0.000 1.558 98 N HN 0.413 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.535 4.527 0.014 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574