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 3dxr_1_B DATA FIRST_RESID 15 DATA SEQUENCE SQQKIQAAEA ELDLVTDMFN KLVNNcYKKc INTSYSEGEL NKNESScLDR DATA SEQUENCE cVAKYFETNV QVGENMQKM 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.601 174.600 0.002 0.000 0.000 15 S CA 0.000 58.201 58.200 0.002 0.000 0.000 15 S CB 0.000 63.201 63.200 0.002 0.000 0.000 16 Q N 0.760 120.561 119.800 0.002 0.000 2.050 16 Q HA 0.033 4.375 4.340 0.003 0.000 0.202 16 Q C 2.379 178.380 176.000 0.002 0.000 0.980 16 Q CA 3.189 58.993 55.803 0.002 0.000 0.840 16 Q CB -1.675 27.064 28.738 0.001 0.000 0.898 16 Q HN 2.068 nan 8.270 nan 0.000 0.424 17 Q N -0.172 119.629 119.800 0.002 0.000 2.230 17 Q HA 0.042 4.383 4.340 0.003 0.000 0.202 17 Q C 2.452 178.454 176.000 0.003 0.000 0.963 17 Q CA 2.621 58.425 55.803 0.002 0.000 0.866 17 Q CB -1.207 27.532 28.738 0.002 0.000 0.931 17 Q HN 0.987 nan 8.270 nan 0.000 0.452 18 K N 1.419 121.820 120.400 0.003 0.000 2.097 18 K HA 0.020 4.342 4.320 0.003 0.000 0.206 18 K C 2.123 178.725 176.600 0.004 0.000 1.049 18 K CA 1.474 57.763 56.287 0.004 0.000 0.933 18 K CB -1.207 31.295 32.500 0.003 0.000 0.717 18 K HN 1.141 nan 8.250 nan 0.000 0.442 19 I N -1.142 119.430 120.570 0.003 0.000 2.530 19 I HA -0.298 3.873 4.170 0.003 0.000 0.257 19 I C 2.139 178.258 176.117 0.004 0.000 1.179 19 I CA 1.630 62.932 61.300 0.003 0.000 1.440 19 I CB -0.533 37.469 38.000 0.002 0.000 1.087 19 I HN 0.385 nan 8.210 nan 0.000 0.440 20 Q N 1.577 121.380 119.800 0.004 0.000 2.325 20 Q HA -0.221 4.121 4.340 0.003 0.000 0.211 20 Q C 2.465 178.468 176.000 0.006 0.000 0.988 20 Q CA 1.727 57.532 55.803 0.004 0.000 0.887 20 Q CB -0.341 28.400 28.738 0.004 0.000 0.915 20 Q HN 0.807 nan 8.270 nan 0.000 0.440 21 A N 1.004 123.828 122.820 0.006 0.000 1.940 21 A HA -0.173 4.149 4.320 0.003 0.000 0.219 21 A C 2.298 179.887 177.584 0.009 0.000 1.176 21 A CA 1.594 53.636 52.037 0.008 0.000 0.631 21 A CB -0.711 18.294 19.000 0.008 0.000 0.814 21 A HN 0.435 nan 8.150 nan 0.000 0.446 22 A N -0.811 122.013 122.820 0.007 0.000 1.902 22 A HA 0.060 4.382 4.320 0.003 0.000 0.217 22 A C 2.169 179.757 177.584 0.007 0.000 1.181 22 A CA 2.400 54.441 52.037 0.007 0.000 0.623 22 A CB -1.037 17.966 19.000 0.004 0.000 0.818 22 A HN 0.749 nan 8.150 nan 0.000 0.443 23 E N -0.373 119.830 120.200 0.006 0.000 2.072 23 E HA 0.090 4.442 4.350 0.003 0.000 0.191 23 E C 2.281 178.887 176.600 0.009 0.000 0.985 23 E CA 1.849 58.252 56.400 0.006 0.000 0.801 23 E CB -1.091 28.612 29.700 0.005 0.000 0.750 23 E HN 0.953 nan 8.360 nan 0.000 0.452 24 A N 0.723 123.549 122.820 0.009 0.000 1.873 24 A HA 0.129 4.451 4.320 0.003 0.000 0.215 24 A C 2.527 180.120 177.584 0.015 0.000 1.186 24 A CA 2.683 54.727 52.037 0.011 0.000 0.616 24 A CB -0.840 18.166 19.000 0.010 0.000 0.823 24 A HN 0.680 nan 8.150 nan 0.000 0.442 25 E N 0.136 120.346 120.200 0.016 0.000 2.015 25 E HA -0.041 4.311 4.350 0.003 0.000 0.191 25 E C 1.920 178.534 176.600 0.024 0.000 0.991 25 E CA 1.258 57.670 56.400 0.021 0.000 0.802 25 E CB -1.019 28.693 29.700 0.020 0.000 0.759 25 E HN 0.577 nan 8.360 nan 0.000 0.447 26 L N 0.530 121.764 121.223 0.018 0.000 2.353 26 L HA -0.058 4.284 4.340 0.003 0.000 0.220 26 L C 2.838 179.720 176.870 0.021 0.000 1.133 26 L CA 1.495 56.345 54.840 0.016 0.000 0.798 26 L CB -1.010 41.053 42.059 0.007 0.000 0.922 26 L HN 0.595 nan 8.230 nan 0.000 0.445 27 D N 0.485 120.898 120.400 0.021 0.000 2.103 27 D HA -0.149 4.493 4.640 0.003 0.000 0.199 27 D C 2.077 178.396 176.300 0.032 0.000 0.978 27 D CA 1.201 55.215 54.000 0.023 0.000 0.829 27 D CB -0.314 40.496 40.800 0.017 0.000 0.981 27 D HN 0.195 nan 8.370 nan 0.000 0.464 28 L N 0.300 121.542 121.223 0.031 0.000 2.217 28 L HA 0.043 4.385 4.340 0.003 0.000 0.211 28 L C 2.498 179.399 176.870 0.053 0.000 1.107 28 L CA 1.212 56.074 54.840 0.036 0.000 0.783 28 L CB -0.003 42.073 42.059 0.028 0.000 0.919 28 L HN 0.213 nan 8.230 nan 0.000 0.442 29 V N -1.054 118.894 119.914 0.057 0.000 2.379 29 V HA -0.215 3.907 4.120 0.003 0.000 0.245 29 V C 2.387 178.547 176.094 0.109 0.000 1.044 29 V CA 2.078 64.426 62.300 0.080 0.000 1.036 29 V CB -1.135 30.725 31.823 0.061 0.000 0.664 29 V HN 0.486 nan 8.190 nan 0.000 0.453 30 T N -0.327 114.277 114.554 0.083 0.000 2.770 30 T HA -0.198 4.154 4.350 0.003 0.000 0.263 30 T C 1.724 176.514 174.700 0.151 0.000 1.039 30 T CA 1.866 64.032 62.100 0.110 0.000 1.142 30 T CB -0.351 68.552 68.868 0.059 0.000 0.868 30 T HN 0.599 nan 8.240 nan 0.000 0.435 31 D N 0.510 120.966 120.400 0.092 0.000 2.104 31 D HA -0.104 4.537 4.640 0.003 0.000 0.194 31 D C 2.144 178.484 176.300 0.067 0.000 0.994 31 D CA 1.033 55.075 54.000 0.069 0.000 0.830 31 D CB -0.153 40.674 40.800 0.045 0.000 0.959 31 D HN 0.221 nan 8.370 nan 0.000 0.452 32 M N -0.706 118.942 119.600 0.080 0.000 2.086 32 M HA -0.143 4.339 4.480 0.003 0.000 0.261 32 M C 1.906 178.223 176.300 0.028 0.000 1.067 32 M CA 1.303 56.644 55.300 0.069 0.000 1.116 32 M CB -0.294 32.344 32.600 0.064 0.000 1.348 32 M HN 0.195 nan 8.290 nan 0.000 0.407 33 F N 1.676 121.608 119.950 -0.031 0.000 2.161 33 F HA -0.286 4.243 4.527 0.003 0.000 0.300 33 F C 1.874 177.632 175.800 -0.070 0.000 1.089 33 F CA 1.849 59.824 58.000 -0.040 0.000 1.282 33 F CB -0.517 38.485 39.000 0.003 0.000 1.010 33 F HN 0.301 nan 8.300 nan 0.000 0.485 34 N N 0.707 119.348 118.700 -0.098 0.000 2.216 34 N HA -0.123 4.618 4.740 0.003 0.000 0.183 34 N C 1.720 177.096 175.510 -0.223 0.000 1.017 34 N CA 1.262 54.206 53.050 -0.177 0.000 0.861 34 N CB -0.340 38.146 38.487 -0.002 0.000 0.986 34 N HN 0.425 nan 8.380 nan 0.000 0.428 35 K N 0.744 121.046 120.400 -0.163 0.000 2.097 35 K HA -0.058 4.263 4.320 0.003 0.000 0.205 35 K C 2.016 178.416 176.600 -0.333 0.000 1.050 35 K CA 0.489 56.690 56.287 -0.143 0.000 0.938 35 K CB -0.200 32.298 32.500 -0.003 0.000 0.718 35 K HN 0.008 nan 8.250 nan 0.000 0.442 36 L N 1.229 122.113 121.223 -0.565 0.000 1.989 36 L HA -0.199 4.143 4.340 0.003 0.000 0.211 36 L C 2.084 178.630 176.870 -0.540 0.000 1.071 36 L CA 1.540 55.865 54.840 -0.858 0.000 0.749 36 L CB -0.385 41.233 42.059 -0.734 0.000 0.890 36 L HN -0.106 nan 8.230 nan 0.000 0.431 37 V N 0.400 119.987 119.914 -0.545 0.000 2.287 37 V HA -0.310 3.812 4.120 0.003 0.000 0.248 37 V C 2.395 178.366 176.094 -0.204 0.000 1.053 37 V CA 2.129 64.186 62.300 -0.405 0.000 1.027 37 V CB -0.932 30.586 31.823 -0.509 0.000 0.646 37 V HN 0.546 nan 8.190 nan 0.000 0.447 38 N N 0.097 118.681 118.700 -0.194 0.000 2.216 38 N HA -0.103 4.638 4.740 0.003 0.000 0.183 38 N C 1.757 177.256 175.510 -0.018 0.000 1.017 38 N CA 1.057 54.051 53.050 -0.094 0.000 0.861 38 N CB -0.451 37.976 38.487 -0.100 0.000 0.986 38 N HN 0.501 nan 8.380 nan 0.000 0.428 39 N N 1.081 119.731 118.700 -0.083 0.000 2.039 39 N HA -0.085 4.657 4.740 0.003 0.000 0.193 39 N C 1.747 177.250 175.510 -0.011 0.000 1.044 39 N CA 0.921 53.953 53.050 -0.030 0.000 0.847 39 N CB -0.387 38.075 38.487 -0.042 0.000 1.030 39 N HN 0.186 nan 8.380 nan 0.000 0.422 40 c N 0.385 118.943 118.600 -0.070 0.000 2.419 40 c HA -0.099 4.473 4.570 0.003 0.000 0.283 40 c C 2.493 176.579 174.090 -0.005 0.000 1.373 40 c CA -0.093 56.212 56.329 -0.039 0.000 1.781 40 c CB -1.613 40.852 42.510 -0.074 0.000 1.886 40 c HN 0.460 nan 8.230 nan 0.000 0.520 41 Y N 2.039 122.290 120.300 -0.082 0.000 2.184 41 Y HA -0.125 4.427 4.550 0.003 0.000 0.290 41 Y C 2.322 178.198 175.900 -0.039 0.000 1.129 41 Y CA 1.651 59.715 58.100 -0.059 0.000 1.144 41 Y CB -0.303 38.117 38.460 -0.067 0.000 0.995 41 Y HN 0.201 nan 8.280 nan 0.000 0.513 42 K N -0.050 120.396 120.400 0.076 0.000 2.097 42 K HA -0.125 4.196 4.320 0.003 0.000 0.205 42 K C 1.951 178.516 176.600 -0.060 0.000 1.050 42 K CA 1.280 57.576 56.287 0.015 0.000 0.938 42 K CB -0.028 32.520 32.500 0.080 0.000 0.718 42 K HN 0.189 nan 8.250 nan 0.000 0.442 43 K N 0.037 120.413 120.400 -0.041 0.000 2.167 43 K HA -0.023 4.299 4.320 0.003 0.000 0.203 43 K C 1.900 178.459 176.600 -0.067 0.000 1.052 43 K CA 1.002 57.267 56.287 -0.036 0.000 0.956 43 K CB 0.063 32.560 32.500 -0.004 0.000 0.735 43 K HN 0.193 nan 8.250 nan 0.000 0.451 44 c N 0.086 118.620 118.600 -0.110 0.000 3.364 44 c HA 0.299 4.871 4.570 0.003 0.000 0.340 44 c C 0.780 174.760 174.090 -0.182 0.000 1.336 44 c CA -0.537 55.723 56.329 -0.116 0.000 1.778 44 c CB 0.239 42.702 42.510 -0.078 0.000 2.398 44 c HN -0.020 nan 8.230 nan 0.000 0.667 45 I N 2.283 122.647 120.570 -0.343 0.000 2.336 45 I HA 0.303 4.475 4.170 0.003 0.000 0.292 45 I C -0.226 175.675 176.117 -0.359 0.000 0.991 45 I CA -0.467 60.574 61.300 -0.432 0.000 1.227 45 I CB 0.591 38.093 38.000 -0.831 0.000 1.366 45 I HN 0.430 nan 8.210 nan 0.000 0.466 46 N N 2.763 121.345 118.700 -0.196 0.000 2.446 46 N HA 0.241 4.983 4.740 0.003 0.000 0.265 46 N C 1.015 176.478 175.510 -0.077 0.000 0.975 46 N CA -0.028 52.953 53.050 -0.115 0.000 0.928 46 N CB 1.522 39.972 38.487 -0.061 0.000 1.160 46 N HN 0.829 nan 8.380 nan 0.000 0.495 47 T N -0.599 113.921 114.554 -0.057 0.000 3.065 47 T HA 0.092 4.444 4.350 0.003 0.000 0.252 47 T C 0.534 175.208 174.700 -0.042 0.000 1.099 47 T CA -0.105 61.981 62.100 -0.022 0.000 1.063 47 T CB -0.027 68.853 68.868 0.021 0.000 0.948 47 T HN 0.241 nan 8.240 nan 0.000 0.506 48 S N 2.188 117.854 115.700 -0.056 0.000 2.596 48 S HA 0.138 4.610 4.470 0.003 0.000 0.298 48 S C -0.324 174.279 174.600 0.004 0.000 1.255 48 S CA -0.314 57.816 58.200 -0.118 0.000 1.083 48 S CB -0.900 62.282 63.200 -0.030 0.000 0.837 48 S HN 0.605 nan 8.310 nan 0.000 0.499 49 Y N 0.257 120.558 120.300 0.003 0.000 3.617 49 Y HA -0.273 4.279 4.550 0.003 0.000 0.215 49 Y C 1.079 176.980 175.900 0.001 0.000 1.178 49 Y CA 0.565 58.667 58.100 0.002 0.000 1.517 49 Y CB -2.010 36.450 38.460 0.000 0.000 1.457 49 Y HN 0.590 nan 8.280 nan 0.000 0.615 50 S N 0.571 116.325 115.700 0.090 0.000 2.652 50 S HA 0.422 4.894 4.470 0.003 0.000 0.270 50 S C 0.001 174.632 174.600 0.051 0.000 1.243 50 S CA -0.791 57.446 58.200 0.061 0.000 0.999 50 S CB 1.022 64.239 63.200 0.029 0.000 0.973 50 S HN 0.250 nan 8.310 nan 0.000 0.544 51 E N 1.627 121.851 120.200 0.041 0.000 2.165 51 E HA 0.278 4.629 4.350 0.003 0.000 0.266 51 E C 1.145 177.762 176.600 0.028 0.000 0.889 51 E CA -0.366 56.054 56.400 0.034 0.000 0.756 51 E CB 1.294 31.013 29.700 0.031 0.000 1.131 51 E HN 0.945 nan 8.360 nan 0.000 0.411 52 G N 3.334 112.151 108.800 0.028 0.000 3.854 52 G HA2 -0.333 3.629 3.960 0.003 0.000 0.225 52 G HA3 -0.333 3.629 3.960 0.003 0.000 0.225 52 G C 0.694 175.610 174.900 0.026 0.000 1.042 52 G CA 1.254 46.370 45.100 0.027 0.000 0.662 52 G HN 0.528 nan 8.290 nan 0.000 0.742 53 E N -0.421 119.792 120.200 0.022 0.000 2.331 53 E HA 0.375 4.727 4.350 0.003 0.000 0.272 53 E C -0.516 176.095 176.600 0.018 0.000 1.036 53 E CA -0.996 55.416 56.400 0.019 0.000 0.864 53 E CB 0.579 30.289 29.700 0.016 0.000 1.035 53 E HN 0.041 nan 8.360 nan 0.000 0.408 54 L N 5.427 126.660 121.223 0.018 0.000 2.268 54 L HA 0.204 4.545 4.340 0.003 0.000 0.289 54 L C -0.414 176.462 176.870 0.009 0.000 1.064 54 L CA -0.232 54.616 54.840 0.014 0.000 0.824 54 L CB 0.038 42.108 42.059 0.018 0.000 1.202 54 L HN 0.569 nan 8.230 nan 0.000 0.433 55 N N 3.330 122.032 118.700 0.004 0.000 2.354 55 N HA 0.265 5.007 4.740 0.003 0.000 0.246 55 N C 1.089 176.599 175.510 0.001 0.000 1.285 55 N CA 0.375 53.427 53.050 0.003 0.000 0.925 55 N CB 0.459 38.947 38.487 0.002 0.000 1.174 55 N HN 0.466 nan 8.380 nan 0.000 0.478 56 K N 0.844 121.245 120.400 0.002 0.000 2.044 56 K HA -0.243 4.079 4.320 0.003 0.000 0.210 56 K C 1.782 178.381 176.600 -0.001 0.000 1.049 56 K CA 2.296 58.584 56.287 0.002 0.000 0.927 56 K CB -1.590 30.911 32.500 0.002 0.000 0.713 56 K HN 0.736 nan 8.250 nan 0.000 0.443 57 N N 0.337 119.035 118.700 -0.003 0.000 2.166 57 N HA -0.082 4.660 4.740 0.003 0.000 0.186 57 N C 1.889 177.392 175.510 -0.011 0.000 1.019 57 N CA 1.517 54.563 53.050 -0.006 0.000 0.856 57 N CB -0.071 38.411 38.487 -0.007 0.000 0.993 57 N HN 0.732 nan 8.380 nan 0.000 0.426 58 E N -0.199 119.992 120.200 -0.015 0.000 2.106 58 E HA -0.032 4.320 4.350 0.003 0.000 0.192 58 E C 1.771 178.363 176.600 -0.014 0.000 0.984 58 E CA 0.944 57.329 56.400 -0.025 0.000 0.806 58 E CB 0.038 29.720 29.700 -0.030 0.000 0.750 58 E HN 0.249 nan 8.360 nan 0.000 0.458 59 S N 0.749 116.446 115.700 -0.004 0.000 2.356 59 S HA -0.173 4.299 4.470 0.003 0.000 0.223 59 S C 2.239 176.842 174.600 0.005 0.000 1.032 59 S CA 1.483 59.685 58.200 0.003 0.000 1.005 59 S CB -0.251 62.953 63.200 0.006 0.000 0.867 59 S HN 0.346 nan 8.310 nan 0.000 0.449 60 S N 0.736 116.438 115.700 0.003 0.000 2.387 60 S HA -0.109 4.363 4.470 0.003 0.000 0.226 60 S C 2.100 176.704 174.600 0.007 0.000 1.026 60 S CA 0.852 59.056 58.200 0.006 0.000 0.972 60 S CB -1.187 62.016 63.200 0.005 0.000 0.814 60 S HN 0.603 nan 8.310 nan 0.000 0.477 61 c N 2.046 120.647 118.600 0.001 0.000 2.398 61 c HA -0.032 4.540 4.570 0.003 0.000 0.276 61 c C 2.634 176.727 174.090 0.006 0.000 1.222 61 c CA 0.981 57.309 56.329 -0.000 0.000 1.746 61 c CB -1.775 40.726 42.510 -0.014 0.000 2.039 61 c HN 0.675 nan 8.230 nan 0.000 0.470 62 L N 0.649 121.874 121.223 0.003 0.000 1.989 62 L HA -0.153 4.188 4.340 0.003 0.000 0.211 62 L C 2.537 179.423 176.870 0.026 0.000 1.071 62 L CA 2.157 57.003 54.840 0.009 0.000 0.749 62 L CB -1.025 41.039 42.059 0.009 0.000 0.890 62 L HN 0.374 nan 8.230 nan 0.000 0.431 63 D N 0.237 120.652 120.400 0.026 0.000 2.103 63 D HA -0.198 4.444 4.640 0.003 0.000 0.190 63 D C 2.291 178.617 176.300 0.043 0.000 0.997 63 D CA 1.471 55.490 54.000 0.032 0.000 0.833 63 D CB -0.280 40.533 40.800 0.021 0.000 0.961 63 D HN 0.304 nan 8.370 nan 0.000 0.447 64 R N 0.026 120.549 120.500 0.037 0.000 2.120 64 R HA -0.074 4.268 4.340 0.003 0.000 0.234 64 R C 2.562 178.903 176.300 0.068 0.000 1.123 64 R CA 0.875 57.002 56.100 0.046 0.000 0.975 64 R CB -0.686 29.633 30.300 0.032 0.000 0.866 64 R HN 0.251 nan 8.270 nan 0.000 0.446 65 c N 0.328 118.965 118.600 0.062 0.000 2.453 65 c HA -0.049 4.522 4.570 0.003 0.000 0.277 65 c C 2.599 176.771 174.090 0.136 0.000 1.262 65 c CA 0.626 57.003 56.329 0.080 0.000 1.718 65 c CB -0.671 41.864 42.510 0.041 0.000 2.031 65 c HN 0.299 nan 8.230 nan 0.000 0.480 66 V N 1.723 121.711 119.914 0.123 0.000 2.407 66 V HA -0.154 3.968 4.120 0.003 0.000 0.248 66 V C 2.860 179.158 176.094 0.342 0.000 1.055 66 V CA 2.212 64.636 62.300 0.208 0.000 1.049 66 V CB -1.363 30.556 31.823 0.160 0.000 0.662 66 V HN 0.705 nan 8.190 nan 0.000 0.455 67 A N -0.189 122.756 122.820 0.207 0.000 1.873 67 A HA -0.194 4.128 4.320 0.003 0.000 0.215 67 A C 2.287 180.006 177.584 0.223 0.000 1.186 67 A CA 1.712 53.860 52.037 0.185 0.000 0.616 67 A CB -0.415 18.637 19.000 0.088 0.000 0.823 67 A HN 0.509 nan 8.150 nan 0.000 0.442 68 K N -1.866 118.638 120.400 0.174 0.000 2.280 68 K HA -0.132 4.190 4.320 0.003 0.000 0.202 68 K C 1.799 178.493 176.600 0.156 0.000 1.047 68 K CA 1.355 57.724 56.287 0.137 0.000 0.942 68 K CB -0.267 32.291 32.500 0.096 0.000 0.739 68 K HN 0.630 nan 8.250 nan 0.000 0.457 69 Y N 0.145 120.502 120.300 0.094 0.000 2.242 69 Y HA -0.178 4.373 4.550 0.002 0.000 0.291 69 Y C 1.725 177.612 175.900 -0.021 0.000 1.137 69 Y CA 1.388 59.499 58.100 0.018 0.000 1.181 69 Y CB -0.041 38.411 38.460 -0.014 0.000 0.989 69 Y HN -0.097 nan 8.280 nan 0.000 0.527 70 F N 0.184 120.224 119.950 0.151 0.000 2.206 70 F HA -0.101 4.427 4.527 0.001 0.000 0.298 70 F C 2.501 178.306 175.800 0.007 0.000 1.090 70 F CA 1.725 59.773 58.000 0.080 0.000 1.323 70 F CB -0.539 38.517 39.000 0.094 0.000 1.028 70 F HN 0.044 nan 8.300 nan 0.000 0.492 71 E N -0.306 120.011 120.200 0.195 0.000 2.110 71 E HA -0.187 4.165 4.350 0.003 0.000 0.193 71 E C 1.927 178.533 176.600 0.011 0.000 0.988 71 E CA 1.675 58.130 56.400 0.092 0.000 0.804 71 E CB -0.031 29.715 29.700 0.076 0.000 0.745 71 E HN 0.274 nan 8.360 nan 0.000 0.458 72 T N 0.371 114.894 114.554 -0.052 0.000 2.821 72 T HA -0.095 4.256 4.350 0.003 0.000 0.267 72 T C 1.436 176.035 174.700 -0.169 0.000 1.046 72 T CA 1.256 63.274 62.100 -0.135 0.000 1.139 72 T CB -0.296 68.432 68.868 -0.232 0.000 0.871 72 T HN 0.216 nan 8.240 nan 0.000 0.454 73 N N 0.723 119.299 118.700 -0.208 0.000 2.007 73 N HA -0.115 4.627 4.740 0.003 0.000 0.197 73 N C 1.859 177.322 175.510 -0.078 0.000 1.050 73 N CA 1.390 54.333 53.050 -0.177 0.000 0.856 73 N CB -0.592 37.792 38.487 -0.171 0.000 1.050 73 N HN 0.078 nan 8.380 nan 0.000 0.423 74 V N 0.602 120.502 119.914 -0.022 0.000 2.282 74 V HA -0.289 3.833 4.120 0.003 0.000 0.249 74 V C 2.374 178.460 176.094 -0.013 0.000 1.057 74 V CA 1.808 64.109 62.300 0.003 0.000 1.032 74 V CB -0.732 31.112 31.823 0.035 0.000 0.645 74 V HN 0.348 nan 8.190 nan 0.000 0.447 75 Q N 0.120 119.906 119.800 -0.022 0.000 2.014 75 Q HA -0.201 4.141 4.340 0.003 0.000 0.207 75 Q C 2.074 178.054 176.000 -0.034 0.000 0.993 75 Q CA 2.593 58.381 55.803 -0.025 0.000 0.850 75 Q CB -0.635 28.084 28.738 -0.031 0.000 0.916 75 Q HN 0.464 nan 8.270 nan 0.000 0.417 76 V N 0.016 119.896 119.914 -0.055 0.000 2.594 76 V HA -0.175 3.947 4.120 0.003 0.000 0.253 76 V C 2.080 178.149 176.094 -0.041 0.000 1.069 76 V CA 1.712 63.978 62.300 -0.056 0.000 1.082 76 V CB -1.092 30.680 31.823 -0.085 0.000 0.680 76 V HN 0.607 nan 8.190 nan 0.000 0.469 77 G N -0.417 108.361 108.800 -0.037 0.000 2.403 77 G HA2 -0.178 3.784 3.960 0.003 0.000 0.216 77 G HA3 -0.178 3.784 3.960 0.003 0.000 0.216 77 G C 1.438 176.329 174.900 -0.014 0.000 1.154 77 G CA 0.556 45.643 45.100 -0.023 0.000 0.784 77 G HN 0.569 nan 8.290 nan 0.000 0.538 78 E N 0.676 120.869 120.200 -0.012 0.000 2.274 78 E HA -0.050 4.302 4.350 0.003 0.000 0.194 78 E C 2.103 178.697 176.600 -0.010 0.000 0.996 78 E CA 0.315 56.710 56.400 -0.008 0.000 0.840 78 E CB 0.016 29.713 29.700 -0.005 0.000 0.772 78 E HN 0.315 nan 8.360 nan 0.000 0.491 79 N N 0.601 119.292 118.700 -0.015 0.000 2.270 79 N HA -0.049 4.692 4.740 0.003 0.000 0.181 79 N C 1.745 177.247 175.510 -0.013 0.000 1.016 79 N CA 0.949 53.990 53.050 -0.015 0.000 0.870 79 N CB 0.004 38.480 38.487 -0.020 0.000 0.979 79 N HN 0.235 nan 8.380 nan 0.000 0.431 80 M N 0.820 120.411 119.600 -0.015 0.000 2.288 80 M HA -0.091 4.391 4.480 0.003 0.000 0.266 80 M C 2.617 178.912 176.300 -0.008 0.000 1.072 80 M CA 1.274 56.566 55.300 -0.012 0.000 1.132 80 M CB -0.414 32.178 32.600 -0.014 0.000 1.386 80 M HN 0.201 nan 8.290 nan 0.000 0.432 81 Q N 1.258 121.054 119.800 -0.007 0.000 2.230 81 Q HA -0.159 4.183 4.340 0.003 0.000 0.202 81 Q C 1.846 177.844 176.000 -0.004 0.000 0.963 81 Q CA 1.925 57.725 55.803 -0.004 0.000 0.866 81 Q CB -0.680 28.056 28.738 -0.003 0.000 0.931 81 Q HN 0.613 nan 8.270 nan 0.000 0.452 82 K N -1.193 119.204 120.400 -0.005 0.000 2.001 82 K HA 0.134 4.456 4.320 0.003 0.000 0.208 82 K C 1.299 177.896 176.600 -0.004 0.000 1.048 82 K CA 1.565 57.849 56.287 -0.004 0.000 0.932 82 K CB -0.180 32.317 32.500 -0.005 0.000 0.715 82 K HN 0.581 nan 8.250 nan 0.000 0.437 83 M N 0.000 119.597 119.600 -0.005 0.000 2.572 83 M HA 0.000 4.482 4.480 0.003 0.000 0.227 83 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 83 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 83 M HN 0.000 nan 8.290 nan 0.000 0.411