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 1r7j_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKSKLEIIQA ILEACKSGSP KTRIMYGANL SYALTGRYIK MLMDLEIIRQ DATA SEQUENCE EGKQYMLTKK GEELLEDIRK FNEMRKNMDQ LKEKINSVLS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.290 56.287 0.006 0.000 0.838 3 K CB 0.000 32.505 32.500 0.009 0.000 1.064 4 K N 1.845 122.242 120.400 -0.005 0.000 2.326 4 K HA 0.162 4.482 4.320 0.001 0.000 0.275 4 K C 0.315 176.912 176.600 -0.006 0.000 1.018 4 K CA -0.205 56.076 56.287 -0.011 0.000 0.962 4 K CB 1.036 33.516 32.500 -0.034 0.000 0.953 4 K HN 0.683 nan 8.250 nan 0.000 0.475 5 S N 1.146 116.847 115.700 0.003 0.000 2.655 5 S HA 0.095 4.566 4.470 0.001 0.000 0.265 5 S C 1.153 175.757 174.600 0.007 0.000 1.240 5 S CA -0.614 57.593 58.200 0.013 0.000 0.986 5 S CB 1.393 64.607 63.200 0.023 0.000 0.985 5 S HN 0.728 nan 8.310 nan 0.000 0.562 6 K N -0.628 119.790 120.400 0.029 0.000 2.063 6 K HA -0.125 4.196 4.320 0.001 0.000 0.208 6 K C 1.929 178.545 176.600 0.027 0.000 1.048 6 K CA 1.326 57.649 56.287 0.059 0.000 0.928 6 K CB -0.437 32.112 32.500 0.082 0.000 0.713 6 K HN 0.564 nan 8.250 nan 0.000 0.442 7 L N 1.796 123.021 121.223 0.004 0.000 2.093 7 L HA -0.119 4.222 4.340 0.001 0.000 0.208 7 L C 1.690 178.550 176.870 -0.016 0.000 1.085 7 L CA 1.734 56.563 54.840 -0.017 0.000 0.755 7 L CB -0.224 41.809 42.059 -0.044 0.000 0.904 7 L HN 0.220 nan 8.230 nan 0.000 0.435 8 E N -0.595 119.598 120.200 -0.011 0.000 2.106 8 E HA -0.187 4.164 4.350 0.001 0.000 0.192 8 E C 2.267 178.831 176.600 -0.060 0.000 0.984 8 E CA 1.361 57.751 56.400 -0.017 0.000 0.806 8 E CB -0.131 29.566 29.700 -0.006 0.000 0.750 8 E HN 0.546 nan 8.360 nan 0.000 0.458 9 I N 1.061 121.569 120.570 -0.103 0.000 2.202 9 I HA -0.271 3.899 4.170 0.001 0.000 0.242 9 I C 2.384 178.372 176.117 -0.215 0.000 1.091 9 I CA 1.082 62.251 61.300 -0.219 0.000 1.368 9 I CB -0.213 37.551 38.000 -0.393 0.000 1.058 9 I HN 0.089 nan 8.210 nan 0.000 0.410 10 I N 0.380 120.871 120.570 -0.132 0.000 2.208 10 I HA -0.359 3.812 4.170 0.001 0.000 0.245 10 I C 2.721 178.807 176.117 -0.051 0.000 1.097 10 I CA 1.561 62.824 61.300 -0.061 0.000 1.363 10 I CB -0.448 37.558 38.000 0.011 0.000 1.051 10 I HN 0.370 nan 8.210 nan 0.000 0.413 11 Q N 1.162 120.938 119.800 -0.039 0.000 2.096 11 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 11 Q C 2.309 178.292 176.000 -0.029 0.000 0.982 11 Q CA 2.019 57.809 55.803 -0.021 0.000 0.850 11 Q CB -0.125 28.611 28.738 -0.003 0.000 0.901 11 Q HN 0.537 nan 8.270 nan 0.000 0.422 12 A N 0.744 123.534 122.820 -0.049 0.000 1.902 12 A HA -0.173 4.148 4.320 0.001 0.000 0.217 12 A C 1.989 179.542 177.584 -0.052 0.000 1.181 12 A CA 1.452 53.460 52.037 -0.048 0.000 0.623 12 A CB -0.656 18.304 19.000 -0.065 0.000 0.818 12 A HN 0.510 nan 8.150 nan 0.000 0.443 13 I N -0.329 120.192 120.570 -0.081 0.000 2.202 13 I HA -0.243 3.928 4.170 0.001 0.000 0.242 13 I C 2.329 178.424 176.117 -0.037 0.000 1.091 13 I CA 1.088 62.341 61.300 -0.077 0.000 1.368 13 I CB -0.370 37.568 38.000 -0.105 0.000 1.058 13 I HN 0.289 nan 8.210 nan 0.000 0.410 14 L N 0.140 121.349 121.223 -0.024 0.000 2.083 14 L HA -0.173 4.168 4.340 0.001 0.000 0.209 14 L C 2.636 179.508 176.870 0.005 0.000 1.083 14 L CA 1.158 55.996 54.840 -0.004 0.000 0.752 14 L CB -0.730 41.329 42.059 -0.001 0.000 0.899 14 L HN 0.265 nan 8.230 nan 0.000 0.433 15 E N 0.532 120.732 120.200 0.001 0.000 2.110 15 E HA -0.206 4.145 4.350 0.001 0.000 0.193 15 E C 2.301 178.909 176.600 0.014 0.000 0.988 15 E CA 1.437 57.842 56.400 0.008 0.000 0.804 15 E CB -0.120 29.583 29.700 0.006 0.000 0.745 15 E HN 0.489 nan 8.360 nan 0.000 0.458 16 A N 0.682 123.509 122.820 0.011 0.000 1.930 16 A HA -0.148 4.173 4.320 0.001 0.000 0.217 16 A C 2.497 180.104 177.584 0.037 0.000 1.175 16 A CA 1.163 53.215 52.037 0.024 0.000 0.627 16 A CB -0.673 18.338 19.000 0.019 0.000 0.815 16 A HN 0.327 nan 8.150 nan 0.000 0.443 17 C N -0.681 118.640 119.300 0.037 0.000 2.456 17 C HA 0.050 4.511 4.460 0.001 0.000 0.279 17 C C 2.505 177.523 174.990 0.046 0.000 1.427 17 C CA 0.814 59.867 59.018 0.058 0.000 1.778 17 C CB -1.159 26.618 27.740 0.062 0.000 1.842 17 C HN 0.712 nan 8.230 nan 0.000 0.531 18 K N 1.866 122.285 120.400 0.032 0.000 2.074 18 K HA -0.190 4.131 4.320 0.001 0.000 0.209 18 K C 1.770 178.386 176.600 0.027 0.000 1.048 18 K CA 2.102 58.405 56.287 0.027 0.000 0.926 18 K CB -0.082 32.431 32.500 0.021 0.000 0.713 18 K HN 0.613 nan 8.250 nan 0.000 0.444 19 S N -1.101 114.616 115.700 0.029 0.000 2.593 19 S HA 0.311 4.782 4.470 0.001 0.000 0.236 19 S C 0.112 174.730 174.600 0.030 0.000 0.991 19 S CA -0.102 58.113 58.200 0.026 0.000 0.963 19 S CB 0.845 64.059 63.200 0.023 0.000 0.865 19 S HN 0.527 nan 8.310 nan 0.000 0.488 20 G N 0.430 109.254 108.800 0.041 0.000 3.190 20 G HA2 0.202 4.162 3.960 0.001 0.000 0.686 20 G HA3 0.202 4.162 3.960 0.001 0.000 0.686 20 G C -0.644 174.293 174.900 0.062 0.000 1.033 20 G CA -0.322 44.806 45.100 0.048 0.000 0.797 20 G HN 1.201 nan 8.290 nan 0.000 0.567 21 S N 4.022 119.779 115.700 0.096 0.000 2.533 21 S HA 0.878 5.349 4.470 0.001 0.000 0.271 21 S C -2.773 171.934 174.600 0.178 0.000 1.143 21 S CA -0.381 57.886 58.200 0.113 0.000 0.891 21 S CB 2.687 65.947 63.200 0.099 0.000 1.105 21 S HN 0.733 nan 8.310 nan 0.000 0.468 22 P HA 0.290 nan 4.420 nan 0.000 0.276 22 P C 0.201 177.633 177.300 0.220 0.000 1.261 22 P CA -0.470 62.741 63.100 0.185 0.000 0.800 22 P CB 0.851 32.625 31.700 0.123 0.000 1.066 23 K N 0.272 120.828 120.400 0.260 0.000 2.063 23 K HA -0.147 4.173 4.320 0.001 0.000 0.208 23 K C 1.833 178.460 176.600 0.046 0.000 1.048 23 K CA 2.533 58.889 56.287 0.115 0.000 0.928 23 K CB -0.766 31.805 32.500 0.119 0.000 0.713 23 K HN 0.578 nan 8.250 nan 0.000 0.442 24 T N -1.149 113.476 114.554 0.117 0.000 2.788 24 T HA -0.193 4.157 4.350 0.001 0.000 0.268 24 T C 1.981 176.715 174.700 0.057 0.000 1.044 24 T CA 1.291 63.431 62.100 0.066 0.000 1.139 24 T CB -0.322 68.639 68.868 0.155 0.000 0.867 24 T HN 0.308 nan 8.240 nan 0.000 0.454 25 R N 0.797 121.370 120.500 0.122 0.000 2.075 25 R HA 0.073 4.414 4.340 0.001 0.000 0.232 25 R C 2.487 178.831 176.300 0.073 0.000 1.126 25 R CA 1.253 57.438 56.100 0.142 0.000 0.963 25 R CB -0.444 29.924 30.300 0.113 0.000 0.858 25 R HN 0.485 nan 8.270 nan 0.000 0.435 26 I N 0.644 121.220 120.570 0.011 0.000 2.226 26 I HA -0.318 3.853 4.170 0.001 0.000 0.245 26 I C 2.705 178.766 176.117 -0.093 0.000 1.100 26 I CA 1.300 62.569 61.300 -0.052 0.000 1.374 26 I CB -0.240 37.691 38.000 -0.115 0.000 1.057 26 I HN 0.349 nan 8.210 nan 0.000 0.413 27 M N 0.192 119.705 119.600 -0.145 0.000 2.065 27 M HA -0.293 4.187 4.480 0.001 0.000 0.259 27 M C 2.359 178.540 176.300 -0.197 0.000 1.069 27 M CA 2.219 57.383 55.300 -0.227 0.000 1.110 27 M CB -0.250 32.151 32.600 -0.330 0.000 1.328 27 M HN 0.102 nan 8.290 nan 0.000 0.405 28 Y N -0.130 120.175 120.300 0.008 0.000 2.314 28 Y HA 0.048 4.599 4.550 0.001 0.000 0.293 28 Y C 2.571 178.462 175.900 -0.014 0.000 1.129 28 Y CA 1.292 59.394 58.100 0.003 0.000 1.201 28 Y CB -1.369 37.099 38.460 0.014 0.000 0.999 28 Y HN 0.360 nan 8.280 nan 0.000 0.541 29 G N -0.584 108.285 108.800 0.116 0.000 2.422 29 G HA2 -0.159 3.802 3.960 0.001 0.000 0.218 29 G HA3 -0.159 3.802 3.960 0.001 0.000 0.218 29 G C 1.710 176.609 174.900 -0.001 0.000 1.146 29 G CA 0.887 46.017 45.100 0.050 0.000 0.769 29 G HN 0.436 nan 8.290 nan 0.000 0.547 30 A N -0.143 122.649 122.820 -0.047 0.000 2.275 30 A HA 0.313 4.633 4.320 0.001 0.000 0.212 30 A C 1.183 178.717 177.584 -0.084 0.000 1.201 30 A CA 0.750 52.725 52.037 -0.103 0.000 0.843 30 A CB -0.318 18.563 19.000 -0.198 0.000 0.873 30 A HN 0.467 nan 8.150 nan 0.000 0.492 31 N N -0.859 117.824 118.700 -0.028 0.000 2.714 31 N HA -0.141 4.600 4.740 0.001 0.000 0.253 31 N C -0.711 174.780 175.510 -0.031 0.000 1.024 31 N CA 0.790 53.842 53.050 0.003 0.000 0.726 31 N CB -1.801 36.693 38.487 0.012 0.000 0.908 31 N HN 0.493 nan 8.380 nan 0.000 0.542 32 L N -0.434 120.751 121.223 -0.064 0.000 2.301 32 L HA 0.597 4.937 4.340 0.001 0.000 0.264 32 L C 0.990 177.833 176.870 -0.044 0.000 1.016 32 L CA -0.976 53.827 54.840 -0.062 0.000 0.821 32 L CB 1.714 43.708 42.059 -0.107 0.000 1.346 32 L HN 0.296 nan 8.230 nan 0.000 0.429 33 S N -0.824 114.872 115.700 -0.008 0.000 2.600 33 S HA 0.048 4.519 4.470 0.001 0.000 0.265 33 S C 0.820 175.436 174.600 0.026 0.000 1.325 33 S CA -0.158 58.054 58.200 0.022 0.000 1.002 33 S CB 0.491 63.715 63.200 0.041 0.000 0.921 33 S HN 0.571 nan 8.310 nan 0.000 0.554 34 Y N 1.651 121.906 120.300 -0.074 0.000 2.181 34 Y HA -0.063 4.488 4.550 0.001 0.000 0.288 34 Y C 2.597 178.472 175.900 -0.042 0.000 1.146 34 Y CA 1.957 60.011 58.100 -0.077 0.000 1.164 34 Y CB -1.092 37.330 38.460 -0.063 0.000 0.982 34 Y HN 0.847 nan 8.280 nan 0.000 0.515 35 A N -0.317 122.548 122.820 0.075 0.000 1.902 35 A HA -0.198 4.123 4.320 0.001 0.000 0.217 35 A C 2.146 179.708 177.584 -0.036 0.000 1.181 35 A CA 1.804 53.846 52.037 0.009 0.000 0.623 35 A CB -1.183 17.847 19.000 0.049 0.000 0.818 35 A HN 0.494 nan 8.150 nan 0.000 0.443 36 L N -0.235 120.988 121.223 -0.001 0.000 2.141 36 L HA -0.064 4.277 4.340 0.001 0.000 0.209 36 L C 2.399 179.310 176.870 0.069 0.000 1.094 36 L CA 2.574 57.445 54.840 0.052 0.000 0.763 36 L CB -1.037 41.079 42.059 0.094 0.000 0.908 36 L HN 0.374 nan 8.230 nan 0.000 0.437 37 T N -0.693 113.825 114.554 -0.060 0.000 2.746 37 T HA -0.118 4.233 4.350 0.001 0.000 0.267 37 T C 1.710 176.312 174.700 -0.164 0.000 1.039 37 T CA 1.263 63.284 62.100 -0.131 0.000 1.142 37 T CB -0.809 67.905 68.868 -0.257 0.000 0.866 37 T HN 0.570 nan 8.240 nan 0.000 0.444 38 G N 1.345 110.003 108.800 -0.236 0.000 2.418 38 G HA2 -0.217 3.744 3.960 0.001 0.000 0.217 38 G HA3 -0.217 3.744 3.960 0.001 0.000 0.217 38 G C 1.726 176.554 174.900 -0.120 0.000 1.158 38 G CA 0.420 45.392 45.100 -0.214 0.000 0.771 38 G HN 0.419 nan 8.290 nan 0.000 0.545 39 R N -1.058 119.392 120.500 -0.083 0.000 2.081 39 R HA -0.025 4.315 4.340 0.001 0.000 0.235 39 R C 2.324 178.541 176.300 -0.137 0.000 1.131 39 R CA 1.205 57.242 56.100 -0.106 0.000 0.960 39 R CB -0.433 29.795 30.300 -0.120 0.000 0.856 39 R HN 0.463 nan 8.270 nan 0.000 0.436 40 Y N 0.593 120.820 120.300 -0.121 0.000 2.200 40 Y HA -0.114 4.436 4.550 0.001 0.000 0.290 40 Y C 2.158 177.976 175.900 -0.137 0.000 1.137 40 Y CA 1.186 59.217 58.100 -0.115 0.000 1.163 40 Y CB -0.061 38.329 38.460 -0.117 0.000 0.988 40 Y HN -0.020 nan 8.280 nan 0.000 0.518 41 I N 0.030 120.576 120.570 -0.041 0.000 2.226 41 I HA -0.347 3.824 4.170 0.001 0.000 0.245 41 I C 2.503 178.565 176.117 -0.092 0.000 1.100 41 I CA 1.574 62.778 61.300 -0.159 0.000 1.374 41 I CB -0.332 37.451 38.000 -0.363 0.000 1.057 41 I HN 0.144 nan 8.210 nan 0.000 0.413 42 K N 1.040 121.393 120.400 -0.078 0.000 2.057 42 K HA -0.243 4.078 4.320 0.001 0.000 0.207 42 K C 2.302 178.872 176.600 -0.050 0.000 1.049 42 K CA 1.601 57.857 56.287 -0.050 0.000 0.931 42 K CB -0.114 32.353 32.500 -0.056 0.000 0.714 42 K HN 0.197 nan 8.250 nan 0.000 0.440 43 M N 0.746 120.300 119.600 -0.076 0.000 2.086 43 M HA -0.174 4.306 4.480 0.001 0.000 0.261 43 M C 1.793 178.069 176.300 -0.041 0.000 1.067 43 M CA 1.574 56.827 55.300 -0.079 0.000 1.116 43 M CB -0.026 32.489 32.600 -0.141 0.000 1.348 43 M HN 0.200 nan 8.290 nan 0.000 0.407 44 L N -0.451 120.759 121.223 -0.022 0.000 2.217 44 L HA -0.169 4.171 4.340 0.001 0.000 0.211 44 L C 2.476 179.348 176.870 0.004 0.000 1.107 44 L CA 0.879 55.717 54.840 -0.003 0.000 0.783 44 L CB -0.479 41.583 42.059 0.005 0.000 0.919 44 L HN 0.426 nan 8.230 nan 0.000 0.442 45 M N -0.694 118.909 119.600 0.005 0.000 2.200 45 M HA -0.156 4.325 4.480 0.001 0.000 0.265 45 M C 1.624 177.932 176.300 0.013 0.000 1.066 45 M CA 1.356 56.672 55.300 0.027 0.000 1.127 45 M CB -0.373 32.256 32.600 0.048 0.000 1.379 45 M HN 0.147 nan 8.290 nan 0.000 0.420 46 D N 0.727 121.126 120.400 -0.002 0.000 2.178 46 D HA -0.066 4.575 4.640 0.001 0.000 0.201 46 D C 1.776 178.072 176.300 -0.007 0.000 0.980 46 D CA 1.152 55.148 54.000 -0.007 0.000 0.842 46 D CB -0.121 40.667 40.800 -0.019 0.000 0.948 46 D HN 0.341 nan 8.370 nan 0.000 0.472 47 L N 0.261 121.479 121.223 -0.008 0.000 2.591 47 L HA 0.079 4.420 4.340 0.001 0.000 0.228 47 L C 0.082 176.952 176.870 0.000 0.000 1.133 47 L CA 0.153 54.989 54.840 -0.007 0.000 0.880 47 L CB -0.224 41.828 42.059 -0.011 0.000 1.033 47 L HN -0.036 nan 8.230 nan 0.000 0.450 48 E N -0.565 119.638 120.200 0.006 0.000 2.476 48 E HA -0.273 4.078 4.350 0.001 0.000 0.251 48 E C 0.991 177.599 176.600 0.014 0.000 1.130 48 E CA 0.289 56.696 56.400 0.012 0.000 0.736 48 E CB -1.518 28.187 29.700 0.008 0.000 1.298 48 E HN 0.570 nan 8.360 nan 0.000 0.400 49 I N -0.012 120.567 120.570 0.015 0.000 2.867 49 I HA 0.074 4.245 4.170 0.001 0.000 0.265 49 I C 1.419 177.552 176.117 0.026 0.000 1.162 49 I CA 0.638 61.947 61.300 0.015 0.000 1.471 49 I CB 0.212 38.218 38.000 0.010 0.000 1.123 49 I HN 0.199 nan 8.210 nan 0.000 0.440 50 I N -0.891 119.701 120.570 0.038 0.000 3.002 50 I HA 0.578 4.749 4.170 0.001 0.000 0.310 50 I C -0.643 175.523 176.117 0.082 0.000 1.087 50 I CA -0.942 60.397 61.300 0.065 0.000 1.017 50 I CB 2.178 40.225 38.000 0.078 0.000 1.226 50 I HN -0.036 nan 8.210 nan 0.000 0.443 51 R N 2.203 122.764 120.500 0.101 0.000 2.836 51 R HA 0.596 4.936 4.340 0.001 0.000 0.269 51 R C -1.541 174.804 176.300 0.075 0.000 1.010 51 R CA -0.921 55.226 56.100 0.078 0.000 0.930 51 R CB 1.819 32.140 30.300 0.036 0.000 1.218 51 R HN 0.812 nan 8.270 nan 0.000 0.473 52 Q N 0.899 120.698 119.800 -0.002 0.000 2.333 52 Q HA 0.274 4.614 4.340 0.001 0.000 0.267 52 Q C -1.281 174.634 176.000 -0.140 0.000 1.012 52 Q CA -0.571 55.134 55.803 -0.163 0.000 0.824 52 Q CB 2.172 30.756 28.738 -0.256 0.000 1.290 52 Q HN 0.683 nan 8.270 nan 0.000 0.449 53 E N 3.248 123.346 120.200 -0.169 0.000 2.255 53 E HA 0.359 4.710 4.350 0.001 0.000 0.245 53 E C -0.017 176.505 176.600 -0.130 0.000 0.909 53 E CA 0.058 56.392 56.400 -0.110 0.000 0.747 53 E CB 1.302 30.961 29.700 -0.068 0.000 1.215 53 E HN 1.012 nan 8.360 nan 0.000 0.424 54 G N 3.654 112.382 108.800 -0.120 0.000 2.557 54 G HA2 -0.402 3.559 3.960 0.001 0.000 0.292 54 G HA3 -0.402 3.559 3.960 0.001 0.000 0.292 54 G C 0.636 175.443 174.900 -0.156 0.000 1.162 54 G CA 0.406 45.443 45.100 -0.104 0.000 0.964 54 G HN 0.500 nan 8.290 nan 0.000 0.541 55 K N 1.023 121.344 120.400 -0.132 0.000 2.374 55 K HA 0.231 4.552 4.320 0.001 0.000 0.196 55 K C 0.607 177.084 176.600 -0.206 0.000 1.023 55 K CA 0.083 56.288 56.287 -0.136 0.000 1.103 55 K CB 0.406 32.882 32.500 -0.039 0.000 0.848 55 K HN 0.342 nan 8.250 nan 0.000 0.528 56 Q N 0.173 119.832 119.800 -0.235 0.000 2.226 56 Q HA 0.292 4.633 4.340 0.001 0.000 0.256 56 Q C -0.943 174.837 176.000 -0.366 0.000 0.962 56 Q CA -0.384 55.307 55.803 -0.187 0.000 0.887 56 Q CB 1.168 29.864 28.738 -0.070 0.000 1.282 56 Q HN 0.054 nan 8.270 nan 0.000 0.449 57 Y N 0.595 120.898 120.300 0.005 0.000 2.364 57 Y HA 0.533 5.084 4.550 0.001 0.000 0.340 57 Y C 0.237 176.139 175.900 0.003 0.000 0.975 57 Y CA -0.404 57.697 58.100 0.001 0.000 1.089 57 Y CB 1.664 40.122 38.460 -0.004 0.000 1.192 57 Y HN 0.414 nan 8.280 nan 0.000 0.454 58 M N 2.949 122.629 119.600 0.134 0.000 2.691 58 M HA 0.524 5.005 4.480 0.001 0.000 0.293 58 M C -1.230 175.113 176.300 0.072 0.000 1.259 58 M CA -0.867 54.481 55.300 0.079 0.000 0.827 58 M CB 2.399 35.022 32.600 0.039 0.000 1.753 58 M HN 0.418 nan 8.290 nan 0.000 0.465 59 L N 0.817 122.069 121.223 0.049 0.000 2.395 59 L HA 0.456 4.797 4.340 0.001 0.000 0.269 59 L C 0.563 177.451 176.870 0.030 0.000 1.133 59 L CA -0.515 54.348 54.840 0.038 0.000 0.812 59 L CB 1.164 43.240 42.059 0.028 0.000 1.125 59 L HN 0.765 nan 8.230 nan 0.000 0.452 60 T N -1.846 112.724 114.554 0.026 0.000 2.897 60 T HA 0.209 4.559 4.350 0.001 0.000 0.278 60 T C 0.823 175.533 174.700 0.016 0.000 0.981 60 T CA -0.789 61.323 62.100 0.020 0.000 0.973 60 T CB 1.606 70.485 68.868 0.019 0.000 1.092 60 T HN 0.488 nan 8.240 nan 0.000 0.543 61 K N 0.668 121.075 120.400 0.012 0.000 2.063 61 K HA -0.100 4.220 4.320 0.001 0.000 0.208 61 K C 2.216 178.821 176.600 0.010 0.000 1.048 61 K CA 1.807 58.100 56.287 0.010 0.000 0.928 61 K CB -0.512 31.993 32.500 0.008 0.000 0.713 61 K HN 0.702 nan 8.250 nan 0.000 0.442 62 K N -0.788 119.617 120.400 0.009 0.000 2.063 62 K HA -0.107 4.214 4.320 0.001 0.000 0.208 62 K C 2.020 178.625 176.600 0.008 0.000 1.048 62 K CA 1.739 58.030 56.287 0.007 0.000 0.928 62 K CB -0.595 31.908 32.500 0.006 0.000 0.713 62 K HN 0.321 nan 8.250 nan 0.000 0.442 63 G N 0.711 109.518 108.800 0.011 0.000 2.408 63 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 63 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 63 G C 1.079 175.986 174.900 0.012 0.000 1.150 63 G CA 0.702 45.809 45.100 0.012 0.000 0.776 63 G HN 0.439 nan 8.290 nan 0.000 0.542 64 E N 0.466 120.674 120.200 0.013 0.000 2.077 64 E HA -0.107 4.243 4.350 0.001 0.000 0.193 64 E C 2.392 178.999 176.600 0.013 0.000 0.989 64 E CA 1.036 57.444 56.400 0.014 0.000 0.800 64 E CB -0.107 29.601 29.700 0.013 0.000 0.746 64 E HN 0.554 nan 8.360 nan 0.000 0.452 65 E N 0.597 120.803 120.200 0.011 0.000 2.106 65 E HA -0.180 4.170 4.350 0.001 0.000 0.192 65 E C 2.136 178.742 176.600 0.010 0.000 0.984 65 E CA 0.548 56.955 56.400 0.011 0.000 0.806 65 E CB -0.041 29.664 29.700 0.008 0.000 0.750 65 E HN 0.092 nan 8.360 nan 0.000 0.458 66 L N 1.100 122.327 121.223 0.006 0.000 2.056 66 L HA -0.136 4.204 4.340 0.001 0.000 0.207 66 L C 2.177 179.050 176.870 0.005 0.000 1.078 66 L CA 1.292 56.133 54.840 0.001 0.000 0.749 66 L CB -0.478 41.579 42.059 -0.004 0.000 0.901 66 L HN 0.124 nan 8.230 nan 0.000 0.433 67 L N -0.416 120.813 121.223 0.010 0.000 2.046 67 L HA -0.160 4.180 4.340 0.001 0.000 0.208 67 L C 2.431 179.314 176.870 0.023 0.000 1.077 67 L CA 1.725 56.574 54.840 0.014 0.000 0.747 67 L CB -0.926 41.141 42.059 0.014 0.000 0.896 67 L HN 0.316 nan 8.230 nan 0.000 0.432 68 E N -0.070 120.144 120.200 0.022 0.000 2.077 68 E HA -0.205 4.146 4.350 0.001 0.000 0.193 68 E C 1.919 178.543 176.600 0.040 0.000 0.989 68 E CA 1.379 57.795 56.400 0.028 0.000 0.800 68 E CB -0.302 29.412 29.700 0.023 0.000 0.746 68 E HN 0.586 nan 8.360 nan 0.000 0.452 69 D N 0.450 120.872 120.400 0.036 0.000 2.117 69 D HA -0.101 4.540 4.640 0.001 0.000 0.197 69 D C 2.148 178.497 176.300 0.082 0.000 0.987 69 D CA 0.624 54.654 54.000 0.050 0.000 0.829 69 D CB -0.191 40.624 40.800 0.024 0.000 0.961 69 D HN 0.221 nan 8.370 nan 0.000 0.460 70 I N 0.666 121.270 120.570 0.056 0.000 2.252 70 I HA -0.214 3.956 4.170 0.001 0.000 0.245 70 I C 2.520 178.721 176.117 0.141 0.000 1.102 70 I CA 0.891 62.240 61.300 0.083 0.000 1.385 70 I CB -0.097 37.921 38.000 0.031 0.000 1.064 70 I HN -0.101 nan 8.210 nan 0.000 0.414 71 R N 0.734 121.286 120.500 0.088 0.000 2.081 71 R HA -0.203 4.137 4.340 0.001 0.000 0.235 71 R C 2.337 178.685 176.300 0.080 0.000 1.131 71 R CA 1.369 57.514 56.100 0.074 0.000 0.960 71 R CB -0.298 30.029 30.300 0.045 0.000 0.856 71 R HN 0.300 nan 8.270 nan 0.000 0.436 72 K N 0.269 120.721 120.400 0.088 0.000 2.057 72 K HA -0.173 4.147 4.320 0.001 0.000 0.207 72 K C 1.905 178.563 176.600 0.095 0.000 1.049 72 K CA 1.284 57.615 56.287 0.075 0.000 0.931 72 K CB -0.178 32.366 32.500 0.073 0.000 0.714 72 K HN 0.037 nan 8.250 nan 0.000 0.440 73 F N 2.368 122.319 119.950 0.002 0.000 2.095 73 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 73 F C 1.728 177.529 175.800 0.001 0.000 1.104 73 F CA 1.690 59.691 58.000 0.002 0.000 1.232 73 F CB -0.292 38.710 39.000 0.002 0.000 0.987 73 F HN 0.139 nan 8.300 nan 0.000 0.475 74 N N 0.475 119.229 118.700 0.090 0.000 2.223 74 N HA -0.182 4.558 4.740 0.001 0.000 0.185 74 N C 1.796 177.257 175.510 -0.082 0.000 1.016 74 N CA 1.377 54.419 53.050 -0.014 0.000 0.863 74 N CB -0.524 38.007 38.487 0.073 0.000 0.983 74 N HN 0.384 nan 8.380 nan 0.000 0.429 75 E N 0.914 121.085 120.200 -0.049 0.000 2.106 75 E HA 0.022 4.373 4.350 0.001 0.000 0.192 75 E C 1.923 178.469 176.600 -0.091 0.000 0.984 75 E CA 0.887 57.257 56.400 -0.050 0.000 0.806 75 E CB -0.123 29.565 29.700 -0.021 0.000 0.750 75 E HN 0.294 nan 8.360 nan 0.000 0.458 76 M N -0.342 119.177 119.600 -0.135 0.000 2.117 76 M HA -0.126 4.355 4.480 0.001 0.000 0.262 76 M C 2.504 178.677 176.300 -0.212 0.000 1.065 76 M CA 1.637 56.839 55.300 -0.164 0.000 1.114 76 M CB -0.244 32.238 32.600 -0.196 0.000 1.361 76 M HN 0.050 nan 8.290 nan 0.000 0.408 77 R N 0.908 121.219 120.500 -0.315 0.000 2.081 77 R HA -0.190 4.151 4.340 0.001 0.000 0.235 77 R C 2.193 178.406 176.300 -0.145 0.000 1.131 77 R CA 1.790 57.726 56.100 -0.274 0.000 0.960 77 R CB -0.162 29.944 30.300 -0.323 0.000 0.856 77 R HN 0.251 nan 8.270 nan 0.000 0.436 78 K N 0.127 120.459 120.400 -0.113 0.000 2.032 78 K HA -0.155 4.165 4.320 0.001 0.000 0.209 78 K C 1.652 178.217 176.600 -0.060 0.000 1.048 78 K CA 1.882 58.128 56.287 -0.068 0.000 0.927 78 K CB -0.078 32.392 32.500 -0.050 0.000 0.712 78 K HN 0.208 nan 8.250 nan 0.000 0.441 79 N N 0.751 119.413 118.700 -0.064 0.000 2.188 79 N HA -0.178 4.563 4.740 0.001 0.000 0.184 79 N C 1.736 177.215 175.510 -0.051 0.000 1.018 79 N CA 1.354 54.373 53.050 -0.050 0.000 0.858 79 N CB -0.184 38.275 38.487 -0.047 0.000 0.989 79 N HN 0.341 nan 8.380 nan 0.000 0.426 80 M N 0.890 120.449 119.600 -0.069 0.000 2.099 80 M HA -0.145 4.336 4.480 0.001 0.000 0.262 80 M C 0.859 177.130 176.300 -0.049 0.000 1.067 80 M CA 1.611 56.874 55.300 -0.062 0.000 1.124 80 M CB 0.032 32.582 32.600 -0.083 0.000 1.353 80 M HN -0.114 nan 8.290 nan 0.000 0.410 81 D N 0.044 120.412 120.400 -0.052 0.000 2.123 81 D HA -0.239 4.402 4.640 0.001 0.000 0.196 81 D C 1.863 178.146 176.300 -0.029 0.000 0.992 81 D CA 1.376 55.353 54.000 -0.038 0.000 0.833 81 D CB -0.405 40.372 40.800 -0.037 0.000 0.954 81 D HN 0.570 nan 8.370 nan 0.000 0.455 82 Q N -0.278 119.504 119.800 -0.030 0.000 2.119 82 Q HA -0.120 4.220 4.340 0.001 0.000 0.201 82 Q C 2.114 178.102 176.000 -0.020 0.000 0.972 82 Q CA 0.622 56.411 55.803 -0.023 0.000 0.847 82 Q CB -0.069 28.656 28.738 -0.022 0.000 0.903 82 Q HN 0.157 nan 8.270 nan 0.000 0.433 83 L N 1.039 122.248 121.223 -0.023 0.000 2.141 83 L HA -0.128 4.213 4.340 0.001 0.000 0.209 83 L C 2.088 178.948 176.870 -0.017 0.000 1.094 83 L CA 1.781 56.609 54.840 -0.019 0.000 0.763 83 L CB -0.438 41.608 42.059 -0.021 0.000 0.908 83 L HN 0.054 nan 8.230 nan 0.000 0.437 84 K N -0.105 120.284 120.400 -0.019 0.000 2.097 84 K HA -0.138 4.182 4.320 0.001 0.000 0.205 84 K C 1.917 178.510 176.600 -0.012 0.000 1.050 84 K CA 1.426 57.704 56.287 -0.015 0.000 0.938 84 K CB -0.212 32.278 32.500 -0.017 0.000 0.718 84 K HN 0.355 nan 8.250 nan 0.000 0.442 85 E N 0.572 120.765 120.200 -0.013 0.000 2.106 85 E HA -0.178 4.172 4.350 0.001 0.000 0.192 85 E C 1.883 178.477 176.600 -0.009 0.000 0.984 85 E CA 0.958 57.352 56.400 -0.010 0.000 0.806 85 E CB -0.104 29.589 29.700 -0.011 0.000 0.750 85 E HN 0.402 nan 8.360 nan 0.000 0.458 86 K N 0.805 121.199 120.400 -0.010 0.000 2.026 86 K HA -0.094 4.227 4.320 0.001 0.000 0.208 86 K C 2.279 178.874 176.600 -0.008 0.000 1.048 86 K CA 0.932 57.214 56.287 -0.009 0.000 0.929 86 K CB -0.121 32.373 32.500 -0.009 0.000 0.713 86 K HN 0.007 nan 8.250 nan 0.000 0.439 87 I N 1.611 122.176 120.570 -0.008 0.000 2.179 87 I HA -0.316 3.855 4.170 0.001 0.000 0.242 87 I C 1.876 177.990 176.117 -0.006 0.000 1.088 87 I CA 1.124 62.420 61.300 -0.007 0.000 1.357 87 I CB -0.401 37.594 38.000 -0.008 0.000 1.051 87 I HN 0.252 nan 8.210 nan 0.000 0.409 88 N N 0.590 119.287 118.700 -0.006 0.000 2.223 88 N HA -0.154 4.586 4.740 0.001 0.000 0.185 88 N C 2.049 177.556 175.510 -0.005 0.000 1.016 88 N CA 1.746 54.793 53.050 -0.005 0.000 0.863 88 N CB -0.444 38.040 38.487 -0.005 0.000 0.983 88 N HN 0.423 nan 8.380 nan 0.000 0.429 89 S N -0.101 115.596 115.700 -0.005 0.000 2.399 89 S HA -0.054 4.417 4.470 0.001 0.000 0.231 89 S C 2.079 176.676 174.600 -0.004 0.000 1.022 89 S CA 0.932 59.129 58.200 -0.004 0.000 0.983 89 S CB -0.616 62.581 63.200 -0.005 0.000 0.803 89 S HN 0.041 nan 8.310 nan 0.000 0.480 90 V N 1.561 121.473 119.914 -0.004 0.000 2.453 90 V HA 0.072 4.193 4.120 0.001 0.000 0.247 90 V C 2.294 178.386 176.094 -0.003 0.000 1.048 90 V CA 1.387 63.685 62.300 -0.003 0.000 1.049 90 V CB -0.678 31.143 31.823 -0.004 0.000 0.672 90 V HN 0.472 nan 8.190 nan 0.000 0.457 91 L N 0.053 121.274 121.223 -0.003 0.000 2.567 91 L HA 0.196 4.536 4.340 0.001 0.000 0.225 91 L C 0.738 177.607 176.870 -0.002 0.000 1.119 91 L CA 0.509 55.347 54.840 -0.003 0.000 0.871 91 L CB 0.012 42.069 42.059 -0.003 0.000 1.036 91 L HN 0.586 nan 8.230 nan 0.000 0.459 92 S N 0.000 115.698 115.700 -0.003 0.000 2.498 92 S HA 0.000 4.471 4.470 0.001 0.000 0.327 92 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 92 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517