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 3h87_1_C DATA FIRST_RESID 2 DATA SEQUENCE SDVLIRDIPD DVLASLDAIA ARLGLSRTEY IRRRLAQDAQ TARVTVTAAD DATA SEQUENCE LRRLRGAVAG LGDPELMRQA WR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.598 174.600 -0.004 0.000 0.000 2 S CA 0.000 58.198 58.200 -0.004 0.000 0.000 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.000 3 D N 1.290 121.689 120.400 -0.003 0.000 2.177 3 D HA 0.608 5.248 4.640 0.000 0.000 0.247 3 D C -0.744 175.554 176.300 -0.002 0.000 1.063 3 D CA -0.179 53.819 54.000 -0.002 0.000 0.867 3 D CB 1.646 42.445 40.800 -0.000 0.000 1.168 3 D HN 0.228 nan 8.370 nan 0.000 0.445 4 V N 2.819 122.732 119.914 -0.002 0.000 2.487 4 V HA 0.243 4.363 4.120 0.000 0.000 0.298 4 V C -0.410 175.684 176.094 0.001 0.000 1.028 4 V CA -0.893 61.406 62.300 -0.002 0.000 0.860 4 V CB 2.174 33.994 31.823 -0.004 0.000 0.991 4 V HN 0.361 nan 8.190 nan 0.000 0.427 5 L N 5.972 127.196 121.223 0.002 0.000 2.272 5 L HA 0.588 4.928 4.340 0.000 0.000 0.289 5 L C -0.714 176.159 176.870 0.004 0.000 1.032 5 L CA -0.255 54.587 54.840 0.003 0.000 0.810 5 L CB 1.202 43.263 42.059 0.003 0.000 1.205 5 L HN 0.630 nan 8.230 nan 0.000 0.422 6 I N 5.862 126.436 120.570 0.006 0.000 2.328 6 I HA 0.368 4.538 4.170 0.000 0.000 0.287 6 I C 0.251 176.373 176.117 0.008 0.000 1.012 6 I CA -0.210 61.094 61.300 0.007 0.000 1.195 6 I CB 0.775 38.780 38.000 0.009 0.000 1.350 6 I HN 0.575 nan 8.210 nan 0.000 0.464 7 R N 5.506 126.010 120.500 0.007 0.000 2.532 7 R HA 0.365 4.705 4.340 0.000 0.000 0.272 7 R C -0.459 175.846 176.300 0.007 0.000 1.032 7 R CA -0.682 55.422 56.100 0.006 0.000 1.089 7 R CB 0.524 30.827 30.300 0.005 0.000 1.098 7 R HN 0.552 nan 8.270 nan 0.000 0.526 8 D N 1.227 121.631 120.400 0.007 0.000 2.737 8 D HA -0.186 4.454 4.640 0.000 0.000 0.238 8 D C -0.604 175.701 176.300 0.008 0.000 1.157 8 D CA 0.990 54.994 54.000 0.007 0.000 0.694 8 D CB -0.961 39.843 40.800 0.006 0.000 1.021 8 D HN 0.411 nan 8.370 nan 0.000 0.420 9 I N 1.005 121.581 120.570 0.010 0.000 2.416 9 I HA 0.152 4.322 4.170 0.000 0.000 0.288 9 I C -1.454 174.669 176.117 0.010 0.000 1.051 9 I CA -1.610 59.697 61.300 0.012 0.000 1.375 9 I CB 0.492 38.502 38.000 0.016 0.000 1.407 9 I HN -0.211 nan 8.210 nan 0.000 0.516 10 P HA 0.049 nan 4.420 nan 0.000 0.269 10 P C 0.117 177.421 177.300 0.007 0.000 1.209 10 P CA -0.193 62.912 63.100 0.007 0.000 0.776 10 P CB 0.613 32.317 31.700 0.007 0.000 0.876 11 D N 0.752 121.154 120.400 0.005 0.000 2.158 11 D HA -0.165 4.475 4.640 0.000 0.000 0.197 11 D C 1.062 177.364 176.300 0.002 0.000 0.995 11 D CA 1.459 55.461 54.000 0.003 0.000 0.846 11 D CB -0.218 40.583 40.800 0.002 0.000 0.941 11 D HN 0.409 nan 8.370 nan 0.000 0.456 12 D N -0.375 120.026 120.400 0.002 0.000 2.183 12 D HA -0.054 4.586 4.640 0.000 0.000 0.203 12 D C 2.271 178.572 176.300 0.001 0.000 0.969 12 D CA 0.187 54.187 54.000 0.000 0.000 0.842 12 D CB -0.037 40.764 40.800 0.000 0.000 0.957 12 D HN 0.082 nan 8.370 nan 0.000 0.484 13 V N 0.930 120.848 119.914 0.006 0.000 2.307 13 V HA -0.193 3.927 4.120 0.000 0.000 0.245 13 V C 2.483 178.584 176.094 0.011 0.000 1.045 13 V CA 0.943 63.250 62.300 0.011 0.000 1.024 13 V CB -0.378 31.455 31.823 0.016 0.000 0.651 13 V HN 0.130 nan 8.190 nan 0.000 0.449 14 L N 0.581 121.810 121.223 0.011 0.000 2.079 14 L HA -0.140 4.200 4.340 0.000 0.000 0.210 14 L C 2.469 179.338 176.870 -0.002 0.000 1.081 14 L CA 2.233 57.079 54.840 0.010 0.000 0.752 14 L CB -0.774 41.291 42.059 0.010 0.000 0.896 14 L HN 0.266 nan 8.230 nan 0.000 0.433 15 A N -2.056 120.760 122.820 -0.006 0.000 1.933 15 A HA -0.221 4.099 4.320 0.000 0.000 0.218 15 A C 2.529 180.097 177.584 -0.027 0.000 1.175 15 A CA 1.860 53.888 52.037 -0.015 0.000 0.628 15 A CB -0.942 18.051 19.000 -0.012 0.000 0.814 15 A HN 0.486 nan 8.150 nan 0.000 0.444 16 S N -0.536 115.149 115.700 -0.024 0.000 2.368 16 S HA -0.071 4.399 4.470 0.000 0.000 0.224 16 S C 1.953 176.510 174.600 -0.072 0.000 1.029 16 S CA 1.279 59.456 58.200 -0.039 0.000 0.988 16 S CB -0.490 62.697 63.200 -0.022 0.000 0.838 16 S HN 0.483 nan 8.310 nan 0.000 0.462 17 L N 1.238 122.433 121.223 -0.047 0.000 2.012 17 L HA -0.133 4.207 4.340 0.000 0.000 0.210 17 L C 2.409 179.203 176.870 -0.127 0.000 1.073 17 L CA 1.615 56.411 54.840 -0.072 0.000 0.748 17 L CB -0.687 41.395 42.059 0.039 0.000 0.891 17 L HN 0.270 nan 8.230 nan 0.000 0.431 18 D N 0.048 120.408 120.400 -0.066 0.000 2.149 18 D HA -0.170 4.470 4.640 0.000 0.000 0.198 18 D C 2.196 178.442 176.300 -0.090 0.000 0.990 18 D CA 1.537 55.500 54.000 -0.062 0.000 0.839 18 D CB -0.037 40.745 40.800 -0.031 0.000 0.948 18 D HN 0.346 nan 8.370 nan 0.000 0.460 19 A N 0.426 123.190 122.820 -0.093 0.000 1.930 19 A HA -0.094 4.226 4.320 0.000 0.000 0.217 19 A C 2.361 179.864 177.584 -0.135 0.000 1.175 19 A CA 0.729 52.712 52.037 -0.090 0.000 0.627 19 A CB -0.559 18.400 19.000 -0.069 0.000 0.815 19 A HN 0.183 nan 8.150 nan 0.000 0.443 20 I N -0.227 120.212 120.570 -0.219 0.000 2.202 20 I HA -0.248 3.922 4.170 0.000 0.000 0.242 20 I C 2.998 178.908 176.117 -0.345 0.000 1.091 20 I CA 1.032 62.137 61.300 -0.325 0.000 1.368 20 I CB -0.420 37.240 38.000 -0.567 0.000 1.058 20 I HN 0.332 nan 8.210 nan 0.000 0.410 21 A N 0.914 123.504 122.820 -0.382 0.000 1.883 21 A HA -0.234 4.086 4.320 0.000 0.000 0.217 21 A C 2.550 180.082 177.584 -0.088 0.000 1.186 21 A CA 2.179 54.100 52.037 -0.193 0.000 0.624 21 A CB -0.997 17.954 19.000 -0.081 0.000 0.822 21 A HN 0.449 nan 8.150 nan 0.000 0.444 22 A N -0.559 122.212 122.820 -0.083 0.000 1.902 22 A HA -0.192 4.128 4.320 0.000 0.000 0.217 22 A C 2.270 179.828 177.584 -0.043 0.000 1.181 22 A CA 1.818 53.826 52.037 -0.048 0.000 0.623 22 A CB -0.511 18.463 19.000 -0.043 0.000 0.818 22 A HN 0.556 nan 8.150 nan 0.000 0.443 23 R N -0.524 119.940 120.500 -0.060 0.000 2.120 23 R HA 0.003 4.343 4.340 0.000 0.000 0.234 23 R C 1.478 177.761 176.300 -0.029 0.000 1.123 23 R CA 1.264 57.337 56.100 -0.044 0.000 0.975 23 R CB -0.266 30.002 30.300 -0.054 0.000 0.866 23 R HN 0.535 nan 8.270 nan 0.000 0.446 24 L N -0.733 120.472 121.223 -0.030 0.000 2.558 24 L HA 0.230 4.570 4.340 0.000 0.000 0.225 24 L C 1.032 177.911 176.870 0.014 0.000 1.128 24 L CA 0.444 55.286 54.840 0.003 0.000 0.868 24 L CB 0.374 42.451 42.059 0.030 0.000 1.006 24 L HN 0.487 nan 8.230 nan 0.000 0.454 25 G N 1.068 109.870 108.800 0.004 0.000 2.198 25 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 25 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 25 G C -0.100 174.815 174.900 0.025 0.000 1.042 25 G CA 0.008 45.115 45.100 0.011 0.000 0.791 25 G HN 0.225 nan 8.290 nan 0.000 0.502 26 L N 0.517 121.761 121.223 0.035 0.000 2.330 26 L HA 0.694 5.034 4.340 0.000 0.000 0.271 26 L C 1.275 178.176 176.870 0.051 0.000 1.013 26 L CA -0.591 54.283 54.840 0.058 0.000 0.816 26 L CB 1.868 43.994 42.059 0.111 0.000 1.287 26 L HN 0.389 nan 8.230 nan 0.000 0.435 27 S N 0.900 116.632 115.700 0.053 0.000 2.589 27 S HA 0.128 4.598 4.470 0.000 0.000 0.265 27 S C 1.064 175.711 174.600 0.079 0.000 1.342 27 S CA -0.326 57.903 58.200 0.049 0.000 1.005 27 S CB 1.096 64.320 63.200 0.039 0.000 0.909 27 S HN 0.768 nan 8.310 nan 0.000 0.555 28 R N 0.522 121.061 120.500 0.065 0.000 2.096 28 R HA -0.152 4.188 4.340 0.000 0.000 0.240 28 R C 2.303 178.672 176.300 0.116 0.000 1.139 28 R CA 2.313 58.468 56.100 0.091 0.000 0.952 28 R CB -1.382 28.952 30.300 0.056 0.000 0.854 28 R HN 0.969 nan 8.270 nan 0.000 0.436 29 T N -1.915 112.681 114.554 0.071 0.000 2.904 29 T HA -0.109 4.241 4.350 0.000 0.000 0.267 29 T C 1.720 176.444 174.700 0.041 0.000 1.059 29 T CA 1.261 63.391 62.100 0.050 0.000 1.137 29 T CB -0.143 68.742 68.868 0.029 0.000 0.879 29 T HN 0.296 nan 8.240 nan 0.000 0.467 30 E N 0.573 120.804 120.200 0.053 0.000 2.072 30 E HA -0.125 4.225 4.350 0.000 0.000 0.191 30 E C 1.847 178.469 176.600 0.037 0.000 0.985 30 E CA 1.018 57.440 56.400 0.038 0.000 0.801 30 E CB -0.731 28.996 29.700 0.044 0.000 0.750 30 E HN 0.697 nan 8.360 nan 0.000 0.452 31 Y N 0.618 120.920 120.300 0.003 0.000 2.097 31 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 31 Y C 1.938 177.840 175.900 0.003 0.000 1.152 31 Y CA 2.152 60.254 58.100 0.003 0.000 1.136 31 Y CB -0.335 38.127 38.460 0.003 0.000 0.975 31 Y HN 0.070 nan 8.280 nan 0.000 0.498 32 I N 0.089 120.583 120.570 -0.128 0.000 2.226 32 I HA -0.320 3.850 4.170 0.000 0.000 0.245 32 I C 2.748 178.751 176.117 -0.189 0.000 1.100 32 I CA 1.717 62.908 61.300 -0.182 0.000 1.374 32 I CB -0.499 37.497 38.000 -0.006 0.000 1.057 32 I HN 0.172 nan 8.210 nan 0.000 0.413 33 R N 1.152 121.584 120.500 -0.113 0.000 2.083 33 R HA -0.189 4.151 4.340 0.000 0.000 0.237 33 R C 2.477 178.704 176.300 -0.122 0.000 1.137 33 R CA 1.646 57.693 56.100 -0.089 0.000 0.951 33 R CB -0.130 30.141 30.300 -0.048 0.000 0.851 33 R HN 0.276 nan 8.270 nan 0.000 0.434 34 R N -0.498 119.905 120.500 -0.161 0.000 2.092 34 R HA -0.119 4.221 4.340 0.000 0.000 0.231 34 R C 2.395 178.573 176.300 -0.203 0.000 1.119 34 R CA 1.378 57.386 56.100 -0.153 0.000 0.970 34 R CB -0.228 29.998 30.300 -0.123 0.000 0.864 34 R HN 0.082 nan 8.270 nan 0.000 0.440 35 R N 1.326 121.612 120.500 -0.355 0.000 2.073 35 R HA -0.019 4.321 4.340 0.000 0.000 0.229 35 R C 1.971 178.172 176.300 -0.164 0.000 1.120 35 R CA 1.308 57.220 56.100 -0.314 0.000 0.967 35 R CB -0.572 29.426 30.300 -0.503 0.000 0.862 35 R HN 0.171 nan 8.270 nan 0.000 0.436 36 L N -0.106 121.030 121.223 -0.144 0.000 2.093 36 L HA -0.027 4.313 4.340 0.000 0.000 0.208 36 L C 2.476 179.308 176.870 -0.063 0.000 1.085 36 L CA 1.244 56.035 54.840 -0.083 0.000 0.755 36 L CB -0.672 41.348 42.059 -0.066 0.000 0.904 36 L HN 0.318 nan 8.230 nan 0.000 0.435 37 A N -0.379 122.401 122.820 -0.067 0.000 1.902 37 A HA -0.287 4.033 4.320 0.000 0.000 0.217 37 A C 2.280 179.840 177.584 -0.041 0.000 1.181 37 A CA 1.851 53.860 52.037 -0.047 0.000 0.623 37 A CB -0.603 18.371 19.000 -0.045 0.000 0.818 37 A HN 0.482 nan 8.150 nan 0.000 0.443 38 Q N -0.573 119.196 119.800 -0.052 0.000 2.061 38 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 38 Q C 1.843 177.826 176.000 -0.027 0.000 0.984 38 Q CA 2.184 57.964 55.803 -0.037 0.000 0.846 38 Q CB -0.261 28.451 28.738 -0.043 0.000 0.902 38 Q HN 0.633 nan 8.270 nan 0.000 0.421 39 D N -0.352 120.029 120.400 -0.033 0.000 2.084 39 D HA -0.134 4.506 4.640 0.000 0.000 0.194 39 D C 1.748 178.038 176.300 -0.017 0.000 0.990 39 D CA 1.765 55.752 54.000 -0.022 0.000 0.826 39 D CB -0.310 40.476 40.800 -0.024 0.000 0.971 39 D HN 0.372 nan 8.370 nan 0.000 0.453 40 A N -0.111 122.697 122.820 -0.021 0.000 1.978 40 A HA -0.199 4.121 4.320 0.000 0.000 0.220 40 A C 2.104 179.681 177.584 -0.013 0.000 1.170 40 A CA 1.643 53.671 52.037 -0.016 0.000 0.636 40 A CB -0.570 18.419 19.000 -0.018 0.000 0.810 40 A HN 0.410 nan 8.150 nan 0.000 0.448 41 Q N -0.741 119.050 119.800 -0.014 0.000 2.360 41 Q HA 0.069 4.409 4.340 0.000 0.000 0.202 41 Q C -0.347 175.649 176.000 -0.007 0.000 0.915 41 Q CA 0.174 55.971 55.803 -0.010 0.000 0.943 41 Q CB 0.340 29.072 28.738 -0.011 0.000 1.064 41 Q HN 0.471 nan 8.270 nan 0.000 0.511 42 T N 1.433 115.983 114.554 -0.007 0.000 2.749 42 T HA 0.435 4.785 4.350 0.000 0.000 0.295 42 T C -0.138 174.560 174.700 -0.002 0.000 0.936 42 T CA -0.441 61.657 62.100 -0.003 0.000 1.060 42 T CB 1.118 69.984 68.868 -0.003 0.000 0.904 42 T HN 0.179 nan 8.240 nan 0.000 0.500 43 A N 3.890 126.709 122.820 -0.001 0.000 2.425 43 A HA 0.525 4.845 4.320 0.000 0.000 0.249 43 A C 0.314 177.898 177.584 0.000 0.000 1.084 43 A CA -0.468 51.569 52.037 -0.001 0.000 0.781 43 A CB 0.207 19.207 19.000 0.000 0.000 1.019 43 A HN 0.687 nan 8.150 nan 0.000 0.490 44 R N 0.633 121.132 120.500 -0.000 0.000 2.204 44 R HA 0.547 4.887 4.340 0.000 0.000 0.341 44 R C -0.920 175.381 176.300 0.001 0.000 1.035 44 R CA -0.065 56.035 56.100 0.000 0.000 0.887 44 R CB 0.961 31.261 30.300 0.000 0.000 1.114 44 R HN 0.514 nan 8.270 nan 0.000 0.473 45 V N 1.889 121.804 119.914 0.001 0.000 2.969 45 V HA 0.401 4.521 4.120 0.000 0.000 0.304 45 V C -0.665 175.430 176.094 0.002 0.000 1.192 45 V CA -0.584 61.717 62.300 0.001 0.000 0.962 45 V CB 2.866 34.690 31.823 0.001 0.000 1.045 45 V HN 0.771 nan 8.190 nan 0.000 0.428 46 T N 4.941 119.496 114.554 0.002 0.000 2.901 46 T HA 0.425 4.775 4.350 0.000 0.000 0.301 46 T C -0.321 174.380 174.700 0.002 0.000 1.012 46 T CA 0.058 62.159 62.100 0.002 0.000 1.135 46 T CB 0.862 69.731 68.868 0.002 0.000 0.936 46 T HN 0.576 nan 8.240 nan 0.000 0.539 47 V N 4.711 124.627 119.914 0.003 0.000 2.350 47 V HA 0.472 4.592 4.120 0.000 0.000 0.285 47 V C 0.647 176.743 176.094 0.003 0.000 1.014 47 V CA -0.907 61.395 62.300 0.003 0.000 0.831 47 V CB 1.327 33.152 31.823 0.004 0.000 1.000 47 V HN 1.115 nan 8.190 nan 0.000 0.433 48 T N 1.880 116.436 114.554 0.003 0.000 2.952 48 T HA 0.681 5.031 4.350 0.000 0.000 0.286 48 T C 1.320 176.022 174.700 0.003 0.000 1.024 48 T CA 0.061 62.163 62.100 0.003 0.000 1.029 48 T CB 2.050 70.920 68.868 0.002 0.000 1.094 48 T HN 0.637 nan 8.240 nan 0.000 0.515 49 A N 0.986 123.808 122.820 0.003 0.000 1.940 49 A HA 0.135 4.455 4.320 0.000 0.000 0.219 49 A C 2.577 180.163 177.584 0.003 0.000 1.176 49 A CA 2.053 54.091 52.037 0.003 0.000 0.631 49 A CB -1.547 17.455 19.000 0.003 0.000 0.814 49 A HN 1.303 nan 8.150 nan 0.000 0.446 50 A N -0.221 122.601 122.820 0.003 0.000 1.969 50 A HA -0.155 4.166 4.320 0.000 0.000 0.218 50 A C 1.761 179.347 177.584 0.003 0.000 1.169 50 A CA 1.709 53.748 52.037 0.003 0.000 0.635 50 A CB -0.477 18.524 19.000 0.002 0.000 0.810 50 A HN 0.492 nan 8.150 nan 0.000 0.445 51 D N 0.286 120.688 120.400 0.003 0.000 2.117 51 D HA -0.120 4.520 4.640 0.000 0.000 0.197 51 D C 1.969 178.271 176.300 0.004 0.000 0.987 51 D CA 1.125 55.128 54.000 0.003 0.000 0.829 51 D CB -0.322 40.480 40.800 0.003 0.000 0.961 51 D HN 0.463 nan 8.370 nan 0.000 0.460 52 L N 0.294 121.519 121.223 0.004 0.000 2.083 52 L HA -0.112 4.228 4.340 0.000 0.000 0.209 52 L C 2.656 179.529 176.870 0.005 0.000 1.083 52 L CA 0.834 55.677 54.840 0.005 0.000 0.752 52 L CB -0.292 41.770 42.059 0.005 0.000 0.899 52 L HN -0.051 nan 8.230 nan 0.000 0.433 53 R N 0.230 120.733 120.500 0.004 0.000 2.075 53 R HA -0.147 4.193 4.340 0.000 0.000 0.232 53 R C 2.542 178.844 176.300 0.004 0.000 1.126 53 R CA 1.073 57.176 56.100 0.004 0.000 0.963 53 R CB -0.109 30.194 30.300 0.004 0.000 0.858 53 R HN 0.169 nan 8.270 nan 0.000 0.435 54 R N 0.365 120.868 120.500 0.004 0.000 2.073 54 R HA -0.168 4.172 4.340 0.000 0.000 0.234 54 R C 2.183 178.486 176.300 0.004 0.000 1.134 54 R CA 1.644 57.746 56.100 0.004 0.000 0.952 54 R CB -0.396 29.906 30.300 0.003 0.000 0.850 54 R HN 0.249 nan 8.270 nan 0.000 0.433 55 L N 1.346 122.572 121.223 0.005 0.000 2.012 55 L HA -0.176 4.164 4.340 0.000 0.000 0.210 55 L C 2.501 179.376 176.870 0.007 0.000 1.073 55 L CA 1.937 56.780 54.840 0.007 0.000 0.748 55 L CB -0.657 41.407 42.059 0.008 0.000 0.891 55 L HN 0.087 nan 8.230 nan 0.000 0.431 56 R N 0.093 120.598 120.500 0.007 0.000 2.091 56 R HA -0.090 4.250 4.340 0.000 0.000 0.238 56 R C 2.161 178.466 176.300 0.007 0.000 1.136 56 R CA 1.853 57.957 56.100 0.008 0.000 0.959 56 R CB -1.477 28.827 30.300 0.007 0.000 0.856 56 R HN 0.448 nan 8.270 nan 0.000 0.437 57 G N -0.709 108.095 108.800 0.006 0.000 2.422 57 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 57 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 57 G C 1.510 176.413 174.900 0.005 0.000 1.140 57 G CA 0.699 45.802 45.100 0.005 0.000 0.775 57 G HN 0.508 nan 8.290 nan 0.000 0.545 58 A N 0.260 123.083 122.820 0.005 0.000 1.970 58 A HA 0.231 4.551 4.320 0.000 0.000 0.216 58 A C 2.129 179.717 177.584 0.006 0.000 1.170 58 A CA 1.732 53.772 52.037 0.005 0.000 0.645 58 A CB -0.221 18.781 19.000 0.004 0.000 0.816 58 A HN 0.931 nan 8.150 nan 0.000 0.447 59 V N -4.194 115.725 119.914 0.009 0.000 3.121 59 V HA 0.641 4.761 4.120 0.000 0.000 0.344 59 V C 1.511 177.613 176.094 0.014 0.000 1.390 59 V CA 0.271 62.578 62.300 0.012 0.000 1.177 59 V CB -0.685 31.147 31.823 0.015 0.000 1.163 59 V HN 0.403 nan 8.190 nan 0.000 0.484 60 A N 1.615 124.442 122.820 0.011 0.000 1.986 60 A HA -0.036 4.284 4.320 0.000 0.000 0.220 60 A C 2.235 179.828 177.584 0.015 0.000 1.171 60 A CA 2.105 54.149 52.037 0.012 0.000 0.640 60 A CB -1.087 17.918 19.000 0.009 0.000 0.811 60 A HN 0.952 nan 8.150 nan 0.000 0.451 61 G N -0.445 108.364 108.800 0.015 0.000 2.498 61 G HA2 -0.085 3.876 3.960 0.000 0.000 0.219 61 G HA3 -0.085 3.876 3.960 0.000 0.000 0.219 61 G C 1.347 176.263 174.900 0.027 0.000 1.119 61 G CA 0.779 45.890 45.100 0.018 0.000 0.766 61 G HN 0.487 nan 8.290 nan 0.000 0.552 62 L N 0.458 121.699 121.223 0.030 0.000 2.265 62 L HA 0.005 4.345 4.340 0.000 0.000 0.215 62 L C 2.652 179.544 176.870 0.037 0.000 1.117 62 L CA 0.834 55.698 54.840 0.041 0.000 0.782 62 L CB -0.139 41.944 42.059 0.039 0.000 0.914 62 L HN 0.319 nan 8.230 nan 0.000 0.441 63 G N -1.679 107.137 108.800 0.027 0.000 3.284 63 G HA2 -0.079 3.881 3.960 0.000 0.000 0.236 63 G HA3 -0.079 3.881 3.960 0.000 0.000 0.236 63 G C -0.056 174.857 174.900 0.022 0.000 1.158 63 G CA -0.183 44.930 45.100 0.023 0.000 0.774 63 G HN 0.119 nan 8.290 nan 0.000 0.545 64 D N 0.470 120.885 120.400 0.026 0.000 2.454 64 D HA 0.307 4.947 4.640 0.000 0.000 0.225 64 D C -1.576 174.744 176.300 0.033 0.000 1.081 64 D CA -2.233 51.781 54.000 0.025 0.000 0.864 64 D CB 2.144 42.957 40.800 0.022 0.000 1.040 64 D HN -0.068 nan 8.370 nan 0.000 0.517 65 P HA -0.107 nan 4.420 nan 0.000 0.218 65 P C 1.046 178.372 177.300 0.042 0.000 1.149 65 P CA 0.785 63.907 63.100 0.035 0.000 0.817 65 P CB 0.561 32.276 31.700 0.025 0.000 0.785 66 E N -0.531 119.689 120.200 0.034 0.000 2.072 66 E HA -0.148 4.202 4.350 0.000 0.000 0.191 66 E C 1.797 178.421 176.600 0.039 0.000 0.985 66 E CA 0.701 57.121 56.400 0.034 0.000 0.801 66 E CB -1.097 28.617 29.700 0.024 0.000 0.750 66 E HN -0.004 nan 8.360 nan 0.000 0.452 67 L N -0.124 121.120 121.223 0.035 0.000 2.046 67 L HA -0.142 4.198 4.340 0.000 0.000 0.208 67 L C 2.020 178.923 176.870 0.054 0.000 1.077 67 L CA 1.653 56.513 54.840 0.033 0.000 0.747 67 L CB -0.335 41.739 42.059 0.024 0.000 0.896 67 L HN 0.233 nan 8.230 nan 0.000 0.432 68 M N -1.114 118.535 119.600 0.082 0.000 2.229 68 M HA -0.137 4.343 4.480 0.000 0.000 0.264 68 M C 2.382 178.811 176.300 0.214 0.000 1.063 68 M CA 1.371 56.762 55.300 0.152 0.000 1.114 68 M CB -1.081 31.609 32.600 0.151 0.000 1.387 68 M HN 0.280 nan 8.290 nan 0.000 0.420 69 R N -0.115 120.469 120.500 0.140 0.000 2.081 69 R HA -0.173 4.167 4.340 0.000 0.000 0.235 69 R C 2.226 178.604 176.300 0.130 0.000 1.131 69 R CA 1.391 57.577 56.100 0.143 0.000 0.960 69 R CB -0.368 29.982 30.300 0.084 0.000 0.856 69 R HN 0.505 nan 8.270 nan 0.000 0.436 70 Q N 0.423 120.267 119.800 0.074 0.000 2.135 70 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 70 Q C 1.925 177.917 176.000 -0.013 0.000 0.981 70 Q CA 1.728 57.550 55.803 0.030 0.000 0.856 70 Q CB -0.088 28.657 28.738 0.011 0.000 0.902 70 Q HN 0.370 nan 8.270 nan 0.000 0.425 71 A N -0.546 122.252 122.820 -0.037 0.000 2.024 71 A HA -0.163 4.157 4.320 0.000 0.000 0.220 71 A C 0.906 178.209 177.584 -0.470 0.000 1.164 71 A CA 1.114 53.007 52.037 -0.241 0.000 0.643 71 A CB -0.647 18.208 19.000 -0.241 0.000 0.806 71 A HN 0.653 nan 8.150 nan 0.000 0.451 72 W N -0.707 120.594 121.300 0.001 0.000 2.991 72 W HA 0.326 4.986 4.660 0.000 0.000 0.391 72 W C 0.666 177.186 176.519 0.001 0.000 1.054 72 W CA -0.763 56.583 57.345 0.001 0.000 1.856 72 W CB 0.538 29.999 29.460 0.001 0.000 1.132 72 W HN -0.029 nan 8.180 nan 0.000 0.601 73 R N 0.000 120.564 120.500 0.107 0.000 2.786 73 R HA 0.000 4.340 4.340 0.000 0.000 0.208 73 R CA 0.000 56.143 56.100 0.072 0.000 0.921 73 R CB 0.000 30.326 30.300 0.044 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535