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_A 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.723 31.700 0.037 0.000 0.726 2 Q N 0.598 120.410 119.800 0.020 0.000 2.331 2 Q HA 0.682 5.024 4.340 0.003 0.000 0.267 2 Q C -1.103 174.910 176.000 0.021 0.000 1.006 2 Q CA -0.691 55.122 55.803 0.017 0.000 0.818 2 Q CB 1.240 29.993 28.738 0.023 0.000 1.276 2 Q HN 0.383 nan 8.270 nan 0.000 0.450 3 I N 3.715 124.291 120.570 0.010 0.000 2.382 3 I HA 0.275 4.447 4.170 0.003 0.000 0.286 3 I C 0.378 176.492 176.117 -0.005 0.000 1.002 3 I CA -0.751 60.555 61.300 0.011 0.000 1.135 3 I CB 1.801 39.801 38.000 0.001 0.000 1.288 3 I HN 0.661 nan 8.210 nan 0.000 0.448 4 T N 3.611 118.174 114.554 0.015 0.000 2.849 4 T HA 0.457 4.809 4.350 0.003 0.000 0.284 4 T C 0.476 175.119 174.700 -0.096 0.000 1.004 4 T CA -0.618 61.455 62.100 -0.045 0.000 1.021 4 T CB 1.373 70.290 68.868 0.082 0.000 1.013 4 T HN 0.476 nan 8.240 nan 0.000 0.527 5 L N 0.305 121.364 121.223 -0.273 0.000 2.872 5 L HA 0.311 4.653 4.340 0.003 0.000 0.245 5 L C 1.074 177.832 176.870 -0.187 0.000 1.211 5 L CA -0.561 54.150 54.840 -0.214 0.000 1.013 5 L CB -0.348 41.572 42.059 -0.232 0.000 1.326 5 L HN 0.784 nan 8.230 nan 0.000 0.525 6 W N 0.559 121.853 121.300 -0.011 0.000 2.374 6 W HA -0.088 4.574 4.660 0.003 0.000 0.288 6 W C 1.033 177.546 176.519 -0.011 0.000 1.218 6 W CA 0.092 57.430 57.345 -0.011 0.000 1.245 6 W CB 0.063 29.519 29.460 -0.007 0.000 1.126 6 W HN 0.213 nan 8.180 nan 0.000 0.545 7 Q N -1.086 118.829 119.800 0.192 0.000 2.496 7 Q HA 0.378 4.720 4.340 0.003 0.000 0.286 7 Q C -0.299 175.732 176.000 0.050 0.000 1.103 7 Q CA -0.985 54.882 55.803 0.107 0.000 0.813 7 Q CB 1.021 29.817 28.738 0.097 0.000 1.444 7 Q HN -0.140 nan 8.270 nan 0.000 0.443 8 R N 1.999 122.517 120.500 0.031 0.000 2.570 8 R HA 0.111 4.453 4.340 0.003 0.000 0.277 8 R C -1.901 174.405 176.300 0.010 0.000 1.039 8 R CA -0.986 55.120 56.100 0.010 0.000 1.065 8 R CB -0.060 30.244 30.300 0.006 0.000 0.964 8 R HN 0.383 nan 8.270 nan 0.000 0.428 9 P HA 0.084 nan 4.420 nan 0.000 0.238 9 P C -0.774 176.526 177.300 -0.001 0.000 1.794 9 P CA 0.173 63.272 63.100 -0.001 0.000 1.088 9 P CB 0.133 31.824 31.700 -0.015 0.000 1.923 10 L N 3.240 124.467 121.223 0.006 0.000 2.334 10 L HA 0.580 4.922 4.340 0.003 0.000 0.277 10 L C 0.842 177.717 176.870 0.008 0.000 1.075 10 L CA -0.884 53.958 54.840 0.005 0.000 0.804 10 L CB 1.662 43.725 42.059 0.006 0.000 1.174 10 L HN 0.126 nan 8.230 nan 0.000 0.438 11 V N -1.122 118.796 119.914 0.006 0.000 3.181 11 V HA 0.608 4.730 4.120 0.003 0.000 0.308 11 V C -0.240 175.860 176.094 0.010 0.000 1.214 11 V CA -0.684 61.622 62.300 0.011 0.000 1.053 11 V CB 1.900 33.730 31.823 0.012 0.000 1.069 11 V HN 0.645 nan 8.190 nan 0.000 0.441 12 T N 3.872 118.434 114.554 0.014 0.000 2.806 12 T HA 0.718 5.070 4.350 0.003 0.000 0.290 12 T C -0.026 174.682 174.700 0.014 0.000 0.966 12 T CA 0.068 62.175 62.100 0.012 0.000 1.060 12 T CB 0.614 69.489 68.868 0.012 0.000 0.927 12 T HN 0.976 nan 8.240 nan 0.000 0.485 13 I N -0.445 120.130 120.570 0.008 0.000 2.892 13 I HA 0.759 4.931 4.170 0.003 0.000 0.306 13 I C -0.728 175.391 176.117 0.003 0.000 1.078 13 I CA -1.265 60.040 61.300 0.009 0.000 1.032 13 I CB 2.295 40.298 38.000 0.004 0.000 1.229 13 I HN 0.360 nan 8.210 nan 0.000 0.435 14 K N 5.125 125.527 120.400 0.003 0.000 2.413 14 K HA 0.676 4.998 4.320 0.003 0.000 0.257 14 K C -1.896 174.700 176.600 -0.008 0.000 0.946 14 K CA -0.675 55.611 56.287 -0.003 0.000 0.823 14 K CB 2.135 34.635 32.500 -0.000 0.000 1.109 14 K HN 0.840 nan 8.250 nan 0.000 0.427 15 I N 2.530 123.089 120.570 -0.017 0.000 2.610 15 I HA 0.340 4.512 4.170 0.003 0.000 0.289 15 I C 0.178 176.274 176.117 -0.035 0.000 1.163 15 I CA 0.056 61.340 61.300 -0.026 0.000 1.044 15 I CB 1.758 39.737 38.000 -0.034 0.000 1.251 15 I HN 0.875 nan 8.210 nan 0.000 0.424 16 G N 4.810 113.588 108.800 -0.037 0.000 2.305 16 G HA2 -0.129 3.833 3.960 0.003 0.000 0.287 16 G HA3 -0.129 3.833 3.960 0.003 0.000 0.287 16 G C 1.058 175.941 174.900 -0.029 0.000 1.036 16 G CA 0.539 45.616 45.100 -0.040 0.000 0.887 16 G HN 2.103 nan 8.290 nan 0.000 0.505 17 G N -1.855 106.933 108.800 -0.020 0.000 2.228 17 G HA2 -0.324 3.638 3.960 0.003 0.000 0.270 17 G HA3 -0.324 3.638 3.960 0.003 0.000 0.270 17 G C 0.445 175.335 174.900 -0.016 0.000 0.976 17 G CA 1.412 46.503 45.100 -0.015 0.000 0.636 17 G HN 1.181 nan 8.290 nan 0.000 0.542 18 Q N -0.413 119.375 119.800 -0.020 0.000 2.235 18 Q HA 0.703 5.045 4.340 0.003 0.000 0.250 18 Q C 0.186 176.177 176.000 -0.016 0.000 0.909 18 Q CA -0.530 55.261 55.803 -0.019 0.000 0.910 18 Q CB 1.577 30.299 28.738 -0.026 0.000 1.223 18 Q HN 0.362 nan 8.270 nan 0.000 0.432 19 L N 2.363 123.579 121.223 -0.012 0.000 2.309 19 L HA 0.536 4.878 4.340 0.003 0.000 0.282 19 L C -0.183 176.681 176.870 -0.010 0.000 1.036 19 L CA -0.349 54.486 54.840 -0.008 0.000 0.806 19 L CB 0.985 43.041 42.059 -0.005 0.000 1.220 19 L HN 0.508 nan 8.230 nan 0.000 0.429 20 K N 1.783 122.178 120.400 -0.008 0.000 2.522 20 K HA 0.421 4.743 4.320 0.003 0.000 0.275 20 K C -1.385 175.212 176.600 -0.005 0.000 1.006 20 K CA -0.914 55.367 56.287 -0.009 0.000 0.890 20 K CB 2.752 35.244 32.500 -0.014 0.000 1.475 20 K HN 0.435 nan 8.250 nan 0.000 0.441 21 E N 0.701 120.898 120.200 -0.005 0.000 2.166 21 E HA 0.602 4.954 4.350 0.003 0.000 0.275 21 E C -1.659 174.938 176.600 -0.004 0.000 0.941 21 E CA -0.613 55.785 56.400 -0.002 0.000 0.784 21 E CB 1.534 31.234 29.700 -0.001 0.000 1.115 21 E HN 0.617 nan 8.360 nan 0.000 0.399 22 A N 3.782 126.600 122.820 -0.003 0.000 2.539 22 A HA 0.518 4.840 4.320 0.003 0.000 0.296 22 A C -1.734 175.847 177.584 -0.005 0.000 1.073 22 A CA -0.782 51.252 52.037 -0.005 0.000 0.700 22 A CB 1.325 20.321 19.000 -0.006 0.000 1.296 22 A HN 0.572 nan 8.150 nan 0.000 0.405 23 L N 1.499 122.717 121.223 -0.008 0.000 2.276 23 L HA 0.516 4.858 4.340 0.003 0.000 0.286 23 L C -0.678 176.184 176.870 -0.013 0.000 1.061 23 L CA -0.175 54.659 54.840 -0.010 0.000 0.807 23 L CB 0.563 42.614 42.059 -0.013 0.000 1.177 23 L HN 0.567 nan 8.230 nan 0.000 0.429 24 L N 5.190 126.404 121.223 -0.015 0.000 2.342 24 L HA 0.274 4.616 4.340 0.003 0.000 0.285 24 L C -0.403 176.453 176.870 -0.023 0.000 1.095 24 L CA -0.063 54.765 54.840 -0.019 0.000 0.843 24 L CB 0.280 42.326 42.059 -0.022 0.000 1.201 24 L HN 0.585 nan 8.230 nan 0.000 0.445 25 D N 2.096 122.483 120.400 -0.022 0.000 2.464 25 D HA 0.096 4.738 4.640 0.003 0.000 0.243 25 D C 1.239 177.524 176.300 -0.025 0.000 1.104 25 D CA -0.360 53.624 54.000 -0.026 0.000 0.883 25 D CB 1.484 42.270 40.800 -0.025 0.000 1.050 25 D HN 0.574 nan 8.370 nan 0.000 0.524 26 T N -0.221 114.316 114.554 -0.028 0.000 3.051 26 T HA -0.002 4.350 4.350 0.003 0.000 0.269 26 T C 1.644 176.329 174.700 -0.025 0.000 1.127 26 T CA 0.736 62.821 62.100 -0.025 0.000 1.107 26 T CB 0.073 68.925 68.868 -0.026 0.000 0.898 26 T HN 0.297 nan 8.240 nan 0.000 0.517 27 G N 0.511 109.292 108.800 -0.031 0.000 2.985 27 G HA2 0.508 4.470 3.960 0.003 0.000 0.209 27 G HA3 0.508 4.470 3.960 0.003 0.000 0.209 27 G C 0.434 175.314 174.900 -0.032 0.000 1.165 27 G CA 0.017 45.097 45.100 -0.033 0.000 0.776 27 G HN 0.806 nan 8.290 nan 0.000 0.541 28 A N 0.495 123.298 122.820 -0.028 0.000 2.260 28 A HA 0.527 4.849 4.320 0.003 0.000 0.314 28 A C 0.698 178.272 177.584 -0.017 0.000 1.257 28 A CA -0.494 51.528 52.037 -0.026 0.000 0.871 28 A CB 0.832 19.817 19.000 -0.024 0.000 1.166 28 A HN 0.056 nan 8.150 nan 0.000 0.522 29 D N 1.076 121.467 120.400 -0.015 0.000 2.117 29 D HA -0.057 4.585 4.640 0.003 0.000 0.198 29 D C 0.115 176.416 176.300 0.002 0.000 0.982 29 D CA 1.477 55.474 54.000 -0.005 0.000 0.828 29 D CB 0.274 41.073 40.800 -0.001 0.000 0.967 29 D HN 0.645 nan 8.370 nan 0.000 0.464 30 D N -0.393 120.009 120.400 0.003 0.000 2.525 30 D HA 0.282 4.924 4.640 0.003 0.000 0.249 30 D C -0.288 176.018 176.300 0.009 0.000 1.072 30 D CA -0.312 53.696 54.000 0.012 0.000 1.067 30 D CB 1.357 42.170 40.800 0.022 0.000 1.282 30 D HN -0.253 nan 8.370 nan 0.000 0.587 31 T N 0.463 115.027 114.554 0.017 0.000 2.771 31 T HA 0.446 4.798 4.350 0.003 0.000 0.281 31 T C -0.661 174.050 174.700 0.018 0.000 0.982 31 T CA -0.540 61.568 62.100 0.013 0.000 0.978 31 T CB 1.296 70.173 68.868 0.015 0.000 0.930 31 T HN 0.134 nan 8.240 nan 0.000 0.447 32 V N 6.043 125.962 119.914 0.008 0.000 2.638 32 V HA 0.699 4.821 4.120 0.003 0.000 0.306 32 V C -1.500 174.593 176.094 -0.001 0.000 1.052 32 V CA -0.780 61.525 62.300 0.009 0.000 0.885 32 V CB 1.318 33.144 31.823 0.006 0.000 0.999 32 V HN 0.780 nan 8.190 nan 0.000 0.424 33 L N 5.448 126.669 121.223 -0.004 0.000 2.341 33 L HA 0.627 4.969 4.340 0.003 0.000 0.267 33 L C 0.307 177.164 176.870 -0.021 0.000 1.009 33 L CA -0.862 53.969 54.840 -0.016 0.000 0.819 33 L CB 2.037 44.080 42.059 -0.026 0.000 1.323 33 L HN 0.813 nan 8.230 nan 0.000 0.425 34 E N 0.935 121.121 120.200 -0.024 0.000 2.442 34 E HA 0.016 4.368 4.350 0.003 0.000 0.260 34 E C -0.665 175.913 176.600 -0.037 0.000 1.148 34 E CA -0.711 55.673 56.400 -0.027 0.000 0.976 34 E CB 0.505 30.191 29.700 -0.024 0.000 0.967 34 E HN 0.325 nan 8.360 nan 0.000 0.454 35 E N 1.489 121.666 120.200 -0.039 0.000 2.694 35 E HA -0.062 4.290 4.350 0.003 0.000 0.250 35 E C 0.055 176.621 176.600 -0.057 0.000 0.963 35 E CA 0.948 57.318 56.400 -0.051 0.000 0.949 35 E CB -0.022 29.650 29.700 -0.046 0.000 0.911 35 E HN 0.525 nan 8.360 nan 0.000 0.500 36 M N -0.313 119.242 119.600 -0.076 0.000 2.833 36 M HA 0.368 4.850 4.480 0.003 0.000 0.270 36 M C -0.719 175.512 176.300 -0.115 0.000 1.209 36 M CA -0.925 54.324 55.300 -0.085 0.000 0.826 36 M CB 1.908 34.455 32.600 -0.089 0.000 1.657 36 M HN 0.079 nan 8.290 nan 0.000 0.492 37 S N 0.993 116.629 115.700 -0.106 0.000 2.480 37 S HA 0.814 5.286 4.470 0.003 0.000 0.286 37 S C -1.070 173.421 174.600 -0.182 0.000 1.180 37 S CA -0.607 57.526 58.200 -0.112 0.000 1.075 37 S CB 0.386 63.554 63.200 -0.054 0.000 0.996 37 S HN 0.596 nan 8.310 nan 0.000 0.487 38 L N 5.385 126.439 121.223 -0.282 0.000 2.371 38 L HA 0.638 4.980 4.340 0.003 0.000 0.262 38 L C -2.019 174.764 176.870 -0.145 0.000 1.006 38 L CA -2.057 52.551 54.840 -0.387 0.000 0.818 38 L CB 2.491 43.966 42.059 -0.972 0.000 1.354 38 L HN 0.550 nan 8.230 nan 0.000 0.415 39 P HA 0.495 nan 4.420 nan 0.000 0.278 39 P C -0.166 177.265 177.300 0.218 0.000 1.258 39 P CA 0.115 63.269 63.100 0.089 0.000 0.811 39 P CB 1.570 33.297 31.700 0.046 0.000 1.063 40 G N 0.143 109.073 108.800 0.216 0.000 2.685 40 G HA2 -0.113 3.849 3.960 0.003 0.000 0.387 40 G HA3 -0.113 3.849 3.960 0.003 0.000 0.387 40 G C -0.791 174.267 174.900 0.265 0.000 1.324 40 G CA -0.693 44.540 45.100 0.221 0.000 0.878 40 G HN 0.842 nan 8.290 nan 0.000 0.527 41 R N 0.084 120.665 120.500 0.134 0.000 2.500 41 R HA 0.585 4.927 4.340 0.003 0.000 0.275 41 R C 0.041 176.301 176.300 -0.066 0.000 1.051 41 R CA -0.235 55.863 56.100 -0.003 0.000 1.088 41 R CB 0.626 30.869 30.300 -0.095 0.000 1.063 41 R HN 0.979 nan 8.270 nan 0.000 0.511 42 W N 2.055 123.171 121.300 -0.306 0.000 2.975 42 W HA 0.539 5.201 4.660 0.003 0.000 0.342 42 W C -1.430 174.926 176.519 -0.272 0.000 1.168 42 W CA -1.077 55.957 57.345 -0.518 0.000 1.141 42 W CB 0.667 29.506 29.460 -1.036 0.000 1.445 42 W HN 0.341 nan 8.180 nan 0.000 0.560 43 K N 2.186 122.599 120.400 0.022 0.000 2.316 43 K HA 0.442 4.764 4.320 0.003 0.000 0.251 43 K C -2.476 174.261 176.600 0.229 0.000 0.934 43 K CA -1.758 54.517 56.287 -0.022 0.000 0.802 43 K CB 2.798 35.277 32.500 -0.036 0.000 1.171 43 K HN 0.051 nan 8.250 nan 0.000 0.426 44 P HA 0.148 nan 4.420 nan 0.000 0.275 44 P C -1.281 176.100 177.300 0.135 0.000 1.228 44 P CA -0.255 62.999 63.100 0.258 0.000 0.786 44 P CB 1.085 32.915 31.700 0.217 0.000 0.927 45 K N 2.014 122.488 120.400 0.124 0.000 2.532 45 K HA 0.598 4.920 4.320 0.003 0.000 0.265 45 K C -1.507 175.156 176.600 0.105 0.000 0.948 45 K CA -0.958 55.387 56.287 0.097 0.000 0.842 45 K CB 1.816 34.372 32.500 0.092 0.000 1.392 45 K HN 0.268 nan 8.250 nan 0.000 0.436 46 M N 4.710 124.382 119.600 0.121 0.000 2.243 46 M HA 0.494 4.976 4.480 0.003 0.000 0.324 46 M C -1.178 175.297 176.300 0.291 0.000 1.031 46 M CA -0.761 54.652 55.300 0.189 0.000 0.949 46 M CB 1.263 33.938 32.600 0.126 0.000 1.615 46 M HN 0.510 nan 8.290 nan 0.000 0.430 47 I N 1.172 121.906 120.570 0.274 0.000 2.509 47 I HA 0.994 5.166 4.170 0.003 0.000 0.293 47 I C -0.159 175.868 176.117 -0.149 0.000 1.020 47 I CA -0.843 60.533 61.300 0.126 0.000 1.088 47 I CB 2.060 40.079 38.000 0.031 0.000 1.267 47 I HN 0.686 nan 8.210 nan 0.000 0.430 48 G N 2.685 111.087 108.800 -0.663 0.000 2.420 48 G HA2 0.778 4.740 3.960 0.003 0.000 0.331 48 G HA3 0.778 4.740 3.960 0.003 0.000 0.331 48 G C -0.574 173.964 174.900 -0.604 0.000 1.168 48 G CA -0.542 43.736 45.100 -1.372 0.000 0.936 48 G HN 1.095 nan 8.290 nan 0.000 0.479 49 G N -0.254 108.277 108.800 -0.448 0.000 2.871 49 G HA2 0.462 4.424 3.960 0.003 0.000 0.282 49 G HA3 0.462 4.424 3.960 0.003 0.000 0.282 49 G C -1.226 173.569 174.900 -0.175 0.000 1.212 49 G CA -0.806 44.151 45.100 -0.237 0.000 0.812 49 G HN 0.577 nan 8.290 nan 0.000 0.547 50 I N 1.554 122.059 120.570 -0.108 0.000 2.533 50 I HA 0.414 4.586 4.170 0.003 0.000 0.284 50 I C 1.422 177.503 176.117 -0.060 0.000 1.109 50 I CA 1.920 63.177 61.300 -0.071 0.000 1.412 50 I CB 0.762 38.732 38.000 -0.050 0.000 1.396 50 I HN 1.283 nan 8.210 nan 0.000 0.543 51 G N 3.334 112.109 108.800 -0.040 0.000 2.284 51 G HA2 0.120 4.082 3.960 0.003 0.000 0.216 51 G HA3 0.120 4.082 3.960 0.003 0.000 0.216 51 G C 0.557 175.457 174.900 -0.000 0.000 1.009 51 G CA -0.242 44.847 45.100 -0.018 0.000 0.625 51 G HN 1.601 nan 8.290 nan 0.000 0.501 52 G N -1.116 107.665 108.800 -0.032 0.000 2.280 52 G HA2 0.446 4.408 3.960 0.003 0.000 0.277 52 G HA3 0.446 4.408 3.960 0.003 0.000 0.277 52 G C -0.723 174.147 174.900 -0.050 0.000 1.288 52 G CA -0.130 44.995 45.100 0.041 0.000 1.075 52 G HN 1.027 nan 8.290 nan 0.000 0.480 53 F N 0.760 120.712 119.950 0.004 0.000 2.483 53 F HA 0.842 5.369 4.527 0.000 0.000 0.329 53 F C 1.007 176.810 175.800 0.005 0.000 1.064 53 F CA -0.363 57.640 58.000 0.005 0.000 0.986 53 F CB 1.794 40.798 39.000 0.007 0.000 1.218 53 F HN 0.630 nan 8.300 nan 0.000 0.484 54 I N -0.870 119.821 120.570 0.202 0.000 2.769 54 I HA 0.530 4.702 4.170 0.003 0.000 0.298 54 I C -1.245 174.943 176.117 0.118 0.000 1.128 54 I CA -1.147 60.222 61.300 0.115 0.000 1.031 54 I CB 2.257 40.289 38.000 0.053 0.000 1.235 54 I HN 0.460 nan 8.210 nan 0.000 0.423 55 K N 4.457 124.906 120.400 0.081 0.000 2.201 55 K HA 0.690 5.012 4.320 0.003 0.000 0.278 55 K C -0.824 175.803 176.600 0.044 0.000 1.027 55 K CA -0.550 55.780 56.287 0.072 0.000 0.909 55 K CB 1.508 34.044 32.500 0.059 0.000 1.062 55 K HN 0.689 nan 8.250 nan 0.000 0.465 56 V N 0.684 120.628 119.914 0.049 0.000 3.141 56 V HA 0.626 4.748 4.120 0.003 0.000 0.312 56 V C -0.983 175.120 176.094 0.016 0.000 1.157 56 V CA -1.283 61.028 62.300 0.019 0.000 1.041 56 V CB 1.787 33.632 31.823 0.037 0.000 1.071 56 V HN 0.778 nan 8.190 nan 0.000 0.441 57 R N 1.498 121.969 120.500 -0.049 0.000 2.294 57 R HA 0.489 4.831 4.340 0.003 0.000 0.319 57 R C -0.643 175.684 176.300 0.045 0.000 0.984 57 R CA -0.437 55.607 56.100 -0.094 0.000 0.861 57 R CB 1.736 31.691 30.300 -0.575 0.000 1.104 57 R HN 0.888 nan 8.270 nan 0.000 0.451 58 Q N 3.442 123.293 119.800 0.084 0.000 2.278 58 Q HA 0.225 4.567 4.340 0.003 0.000 0.257 58 Q C -1.477 174.519 176.000 -0.006 0.000 0.928 58 Q CA -0.458 55.399 55.803 0.089 0.000 0.932 58 Q CB 0.826 29.617 28.738 0.088 0.000 1.221 58 Q HN 0.521 nan 8.270 nan 0.000 0.434 59 Y N 2.149 122.523 120.300 0.122 0.000 2.393 59 Y HA 0.358 4.910 4.550 0.003 0.000 0.341 59 Y C -0.200 175.745 175.900 0.075 0.000 0.988 59 Y CA -0.762 57.408 58.100 0.116 0.000 1.078 59 Y CB 1.732 40.247 38.460 0.090 0.000 1.203 59 Y HN 0.596 nan 8.280 nan 0.000 0.453 60 D N 1.468 121.987 120.400 0.199 0.000 2.326 60 D HA 0.224 4.867 4.640 0.003 0.000 0.248 60 D C -0.358 176.010 176.300 0.114 0.000 1.001 60 D CA -0.517 53.558 54.000 0.126 0.000 0.961 60 D CB 1.482 42.330 40.800 0.080 0.000 1.183 60 D HN 0.461 nan 8.370 nan 0.000 0.502 61 Q N -0.280 119.567 119.800 0.079 0.000 2.453 61 Q HA -0.147 4.195 4.340 0.003 0.000 0.294 61 Q C -0.885 175.151 176.000 0.060 0.000 1.295 61 Q CA 0.482 56.322 55.803 0.062 0.000 0.853 61 Q CB -1.002 27.769 28.738 0.056 0.000 1.193 61 Q HN 0.345 nan 8.270 nan 0.000 0.461 62 I N 0.637 121.243 120.570 0.061 0.000 2.396 62 I HA 0.265 4.437 4.170 0.003 0.000 0.292 62 I C 0.511 176.642 176.117 0.024 0.000 0.999 62 I CA -0.979 60.344 61.300 0.039 0.000 1.310 62 I CB 0.969 38.986 38.000 0.029 0.000 1.404 62 I HN 0.204 nan 8.210 nan 0.000 0.496 63 L N 8.237 129.468 121.223 0.014 0.000 2.326 63 L HA 0.548 4.890 4.340 0.003 0.000 0.278 63 L C -0.531 176.343 176.870 0.006 0.000 1.092 63 L CA 0.342 55.190 54.840 0.012 0.000 0.810 63 L CB 0.456 42.521 42.059 0.010 0.000 1.153 63 L HN 0.378 nan 8.230 nan 0.000 0.439 64 I N 3.990 124.567 120.570 0.012 0.000 2.722 64 I HA 0.349 4.521 4.170 0.003 0.000 0.295 64 I C -0.757 175.373 176.117 0.021 0.000 1.161 64 I CA -0.680 60.627 61.300 0.010 0.000 1.032 64 I CB 2.289 40.294 38.000 0.009 0.000 1.244 64 I HN 0.558 nan 8.210 nan 0.000 0.421 65 E N 6.017 126.229 120.200 0.020 0.000 2.133 65 E HA 0.554 4.906 4.350 0.003 0.000 0.274 65 E C -1.094 175.531 176.600 0.043 0.000 0.930 65 E CA -0.510 55.910 56.400 0.033 0.000 0.770 65 E CB 2.296 32.008 29.700 0.021 0.000 1.104 65 E HN 0.382 nan 8.360 nan 0.000 0.403 66 I N 2.760 123.373 120.570 0.072 0.000 2.390 66 I HA 0.156 4.328 4.170 0.003 0.000 0.283 66 I C -0.168 176.030 176.117 0.135 0.000 1.016 66 I CA -0.738 60.604 61.300 0.069 0.000 1.151 66 I CB 1.132 39.154 38.000 0.037 0.000 1.293 66 I HN 0.712 nan 8.210 nan 0.000 0.458 67 C N 5.038 124.403 119.300 0.109 0.000 4.350 67 C HA -0.158 4.304 4.460 0.003 0.000 0.302 67 C C 1.645 176.752 174.990 0.195 0.000 1.390 67 C CA 0.654 59.760 59.018 0.146 0.000 2.016 67 C CB -2.470 25.362 27.740 0.153 0.000 1.271 67 C HN 1.297 nan 8.230 nan 0.000 0.760 68 G N -1.372 107.479 108.800 0.085 0.000 2.225 68 G HA2 -0.246 3.716 3.960 0.003 0.000 0.254 68 G HA3 -0.246 3.716 3.960 0.003 0.000 0.254 68 G C -0.312 174.520 174.900 -0.113 0.000 0.988 68 G CA 0.653 45.731 45.100 -0.037 0.000 0.625 68 G HN 0.892 nan 8.290 nan 0.000 0.527 69 H N 1.226 120.297 119.070 0.002 0.000 2.562 69 H HA 0.597 5.156 4.556 0.004 0.000 0.314 69 H C 0.509 175.838 175.328 0.002 0.000 1.079 69 H CA -0.162 55.887 56.048 0.002 0.000 1.349 69 H CB 0.946 30.710 29.762 0.003 0.000 1.432 69 H HN 0.246 nan 8.280 nan 0.000 0.479 70 K N 1.896 122.349 120.400 0.090 0.000 2.218 70 K HA 0.694 5.016 4.320 0.003 0.000 0.276 70 K C -0.494 176.143 176.600 0.061 0.000 1.022 70 K CA -0.569 55.752 56.287 0.056 0.000 0.946 70 K CB 1.184 33.701 32.500 0.028 0.000 1.000 70 K HN 0.695 nan 8.250 nan 0.000 0.468 71 A N 3.004 125.851 122.820 0.044 0.000 2.549 71 A HA 0.650 4.972 4.320 0.003 0.000 0.297 71 A C -1.194 176.407 177.584 0.028 0.000 1.061 71 A CA -0.785 51.273 52.037 0.036 0.000 0.690 71 A CB 1.002 20.022 19.000 0.033 0.000 1.287 71 A HN 0.647 nan 8.150 nan 0.000 0.402 72 I N 0.994 121.580 120.570 0.027 0.000 2.509 72 I HA 0.756 4.928 4.170 0.003 0.000 0.293 72 I C 0.548 176.682 176.117 0.029 0.000 1.020 72 I CA -0.308 61.008 61.300 0.027 0.000 1.088 72 I CB 2.399 40.415 38.000 0.026 0.000 1.267 72 I HN 1.028 nan 8.210 nan 0.000 0.430 73 G N 2.818 111.639 108.800 0.034 0.000 2.342 73 G HA2 0.284 4.246 3.960 0.003 0.000 0.297 73 G HA3 0.284 4.246 3.960 0.003 0.000 0.297 73 G C -1.361 173.570 174.900 0.052 0.000 1.313 73 G CA -0.574 44.549 45.100 0.038 0.000 0.830 73 G HN 0.357 nan 8.290 nan 0.000 0.506 74 T N 0.254 114.842 114.554 0.055 0.000 2.884 74 T HA 0.513 4.865 4.350 0.003 0.000 0.298 74 T C -0.132 174.615 174.700 0.077 0.000 0.998 74 T CA 0.059 62.205 62.100 0.076 0.000 1.124 74 T CB 1.215 70.123 68.868 0.067 0.000 0.931 74 T HN 0.582 nan 8.240 nan 0.000 0.531 75 V N 5.134 125.114 119.914 0.111 0.000 2.588 75 V HA 0.466 4.588 4.120 0.003 0.000 0.304 75 V C -0.263 175.920 176.094 0.149 0.000 1.042 75 V CA -0.888 61.470 62.300 0.096 0.000 0.877 75 V CB 1.706 33.564 31.823 0.059 0.000 0.996 75 V HN 0.702 nan 8.190 nan 0.000 0.425 76 L N 4.732 126.017 121.223 0.104 0.000 2.322 76 L HA 0.764 5.106 4.340 0.003 0.000 0.279 76 L C -0.712 176.207 176.870 0.083 0.000 1.036 76 L CA -0.874 54.033 54.840 0.113 0.000 0.807 76 L CB 1.925 44.027 42.059 0.072 0.000 1.226 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 V N 1.366 121.334 119.914 0.091 0.000 2.531 77 V HA 0.929 5.051 4.120 0.003 0.000 0.301 77 V C 0.224 176.314 176.094 -0.007 0.000 1.034 77 V CA -0.194 62.124 62.300 0.031 0.000 0.865 77 V CB 1.516 33.358 31.823 0.032 0.000 0.995 77 V HN 1.014 nan 8.190 nan 0.000 0.424 78 G N 4.724 113.512 108.800 -0.019 0.000 2.427 78 G HA2 0.462 4.424 3.960 0.003 0.000 0.306 78 G HA3 0.462 4.424 3.960 0.003 0.000 0.306 78 G C -3.017 171.871 174.900 -0.021 0.000 1.280 78 G CA -0.448 44.637 45.100 -0.026 0.000 0.837 78 G HN 0.395 nan 8.290 nan 0.000 0.482 79 P HA 0.165 nan 4.420 nan 0.000 0.228 79 P C 0.167 177.462 177.300 -0.009 0.000 1.748 79 P CA 0.388 63.481 63.100 -0.011 0.000 0.909 79 P CB -0.235 31.462 31.700 -0.006 0.000 1.882 80 T N 2.060 116.607 114.554 -0.011 0.000 2.856 80 T HA 0.264 4.616 4.350 0.003 0.000 0.292 80 T C -0.919 173.773 174.700 -0.013 0.000 0.980 80 T CA -1.866 60.226 62.100 -0.012 0.000 1.091 80 T CB 0.743 69.604 68.868 -0.013 0.000 0.936 80 T HN 0.084 nan 8.240 nan 0.000 0.503 81 P HA 0.094 nan 4.420 nan 0.000 0.223 81 P C 0.259 177.552 177.300 -0.012 0.000 1.151 81 P CA 0.425 63.518 63.100 -0.012 0.000 0.787 81 P CB 0.278 31.971 31.700 -0.011 0.000 0.788 82 V N 0.031 119.937 119.914 -0.013 0.000 3.049 82 V HA 0.391 4.513 4.120 0.003 0.000 0.309 82 V C -1.282 174.804 176.094 -0.013 0.000 1.148 82 V CA -1.163 61.129 62.300 -0.012 0.000 0.990 82 V CB 2.250 34.066 31.823 -0.012 0.000 1.039 82 V HN -0.152 nan 8.190 nan 0.000 0.430 83 N N 4.894 123.586 118.700 -0.013 0.000 2.470 83 N HA 0.444 5.186 4.740 0.003 0.000 0.268 83 N C -0.765 174.738 175.510 -0.012 0.000 1.136 83 N CA 0.273 53.315 53.050 -0.013 0.000 0.961 83 N CB 1.068 39.547 38.487 -0.013 0.000 1.067 83 N HN 0.592 nan 8.380 nan 0.000 0.468 84 I N 2.955 123.518 120.570 -0.011 0.000 2.436 84 I HA 0.299 4.471 4.170 0.003 0.000 0.289 84 I C -0.229 175.883 176.117 -0.009 0.000 1.010 84 I CA -0.722 60.571 61.300 -0.012 0.000 1.098 84 I CB 1.780 39.772 38.000 -0.015 0.000 1.266 84 I HN 0.157 nan 8.210 nan 0.000 0.434 85 I N 5.501 126.065 120.570 -0.009 0.000 2.306 85 I HA 0.344 4.516 4.170 0.003 0.000 0.288 85 I C 0.855 176.967 176.117 -0.009 0.000 1.036 85 I CA 0.115 61.411 61.300 -0.007 0.000 1.221 85 I CB 0.626 38.621 38.000 -0.008 0.000 1.385 85 I HN 0.644 nan 8.210 nan 0.000 0.472 86 G N 5.793 114.590 108.800 -0.006 0.000 2.537 86 G HA2 0.351 4.313 3.960 0.003 0.000 0.297 86 G HA3 0.351 4.313 3.960 0.003 0.000 0.297 86 G C 0.961 175.857 174.900 -0.006 0.000 1.310 86 G CA -0.493 44.603 45.100 -0.007 0.000 1.027 86 G HN 0.560 nan 8.290 nan 0.000 0.505 87 R N 0.180 120.676 120.500 -0.006 0.000 2.105 87 R HA -0.155 4.187 4.340 0.003 0.000 0.239 87 R C 2.402 178.702 176.300 0.000 0.000 1.135 87 R CA 1.558 57.655 56.100 -0.004 0.000 0.967 87 R CB -0.250 30.048 30.300 -0.003 0.000 0.861 87 R HN 0.721 nan 8.270 nan 0.000 0.442 88 N N 1.203 119.906 118.700 0.005 0.000 2.272 88 N HA -0.195 4.547 4.740 0.003 0.000 0.185 88 N C 1.515 177.031 175.510 0.010 0.000 1.014 88 N CA 1.464 54.521 53.050 0.010 0.000 0.870 88 N CB -0.200 38.297 38.487 0.017 0.000 0.975 88 N HN 0.315 nan 8.380 nan 0.000 0.433 89 L N -0.300 120.927 121.223 0.006 0.000 2.425 89 L HA 0.228 4.570 4.340 0.003 0.000 0.215 89 L C 2.399 179.266 176.870 -0.005 0.000 1.065 89 L CA -0.032 54.811 54.840 0.005 0.000 0.842 89 L CB -0.093 41.971 42.059 0.007 0.000 1.033 89 L HN -0.022 nan 8.230 nan 0.000 0.474 90 L N 0.256 121.472 121.223 -0.011 0.000 2.127 90 L HA -0.195 4.147 4.340 0.003 0.000 0.211 90 L C 2.809 179.665 176.870 -0.024 0.000 1.089 90 L CA 1.951 56.777 54.840 -0.023 0.000 0.757 90 L CB -0.904 41.141 42.059 -0.022 0.000 0.899 90 L HN 0.460 nan 8.230 nan 0.000 0.434 91 T N -3.798 110.749 114.554 -0.012 0.000 2.788 91 T HA -0.195 4.157 4.350 0.003 0.000 0.268 91 T C 1.826 176.522 174.700 -0.007 0.000 1.044 91 T CA 0.715 62.810 62.100 -0.009 0.000 1.139 91 T CB -0.229 68.638 68.868 -0.001 0.000 0.867 91 T HN 0.222 nan 8.240 nan 0.000 0.454 92 Q N 1.441 121.240 119.800 -0.002 0.000 2.226 92 Q HA 0.075 4.417 4.340 0.003 0.000 0.204 92 Q C 2.360 178.363 176.000 0.006 0.000 0.975 92 Q CA 1.111 56.918 55.803 0.007 0.000 0.866 92 Q CB -0.531 28.216 28.738 0.015 0.000 0.915 92 Q HN 0.915 nan 8.270 nan 0.000 0.440 93 I N -4.487 116.070 120.570 -0.021 0.000 3.875 93 I HA 0.387 4.559 4.170 0.003 0.000 0.329 93 I C 0.781 176.843 176.117 -0.093 0.000 1.295 93 I CA 0.482 61.745 61.300 -0.062 0.000 1.129 93 I CB -0.025 37.890 38.000 -0.141 0.000 1.008 93 I HN 0.098 nan 8.210 nan 0.000 0.413 94 G N 1.656 110.427 108.800 -0.048 0.000 2.182 94 G HA2 -0.302 3.660 3.960 0.003 0.000 0.248 94 G HA3 -0.302 3.660 3.960 0.003 0.000 0.248 94 G C 0.203 175.072 174.900 -0.053 0.000 1.042 94 G CA 0.093 45.169 45.100 -0.039 0.000 0.775 94 G HN 0.599 nan 8.290 nan 0.000 0.501 95 C N 1.960 121.225 119.300 -0.059 0.000 2.585 95 C HA 0.777 5.239 4.460 0.003 0.000 0.406 95 C C 1.183 176.156 174.990 -0.028 0.000 1.312 95 C CA 0.803 59.789 59.018 -0.054 0.000 1.924 95 C CB -0.477 27.229 27.740 -0.057 0.000 2.578 95 C HN 1.133 nan 8.230 nan 0.000 0.580 96 T N 4.635 119.177 114.554 -0.020 0.000 2.906 96 T HA 0.607 4.959 4.350 0.003 0.000 0.295 96 T C -0.998 173.708 174.700 0.010 0.000 1.075 96 T CA -0.887 61.211 62.100 -0.003 0.000 1.005 96 T CB 1.283 70.149 68.868 -0.003 0.000 1.136 96 T HN 0.447 nan 8.240 nan 0.000 0.498 97 L N 2.443 123.686 121.223 0.034 0.000 2.275 97 L HA 0.625 4.967 4.340 0.003 0.000 0.288 97 L C -0.830 176.113 176.870 0.121 0.000 1.046 97 L CA -0.313 54.570 54.840 0.071 0.000 0.805 97 L CB 0.725 42.835 42.059 0.085 0.000 1.193 97 L HN 0.820 nan 8.230 nan 0.000 0.426 98 N N 4.625 123.409 118.700 0.140 0.000 2.249 98 N HA 0.795 5.537 4.740 0.003 0.000 0.296 98 N C -1.165 174.498 175.510 0.254 0.000 1.051 98 N CA -0.420 52.705 53.050 0.125 0.000 0.815 98 N CB 1.922 40.430 38.487 0.035 0.000 1.487 98 N HN 0.390 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574