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 2pej_1_C DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSALTLQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERLT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.674 176.600 0.124 0.000 1.382 2 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 2 E CB 0.000 29.480 29.700 -0.367 0.000 0.812 3 F N 1.914 121.863 119.950 -0.001 0.000 2.219 3 F HA 0.171 4.698 4.527 0.000 0.000 0.294 3 F C 3.331 179.130 175.800 -0.001 0.000 1.086 3 F CA 1.305 59.304 58.000 -0.001 0.000 1.330 3 F CB 0.153 39.153 39.000 -0.001 0.000 1.047 3 F HN 0.435 nan 8.300 nan 0.000 0.495 4 K N 1.399 121.905 120.400 0.178 0.000 2.152 4 K HA -0.210 4.110 4.320 0.000 0.000 0.206 4 K C 1.967 178.611 176.600 0.073 0.000 1.048 4 K CA 1.979 58.326 56.287 0.100 0.000 0.933 4 K CB -1.619 30.917 32.500 0.060 0.000 0.721 4 K HN 0.392 nan 8.250 nan 0.000 0.447 5 K N 0.416 120.860 120.400 0.073 0.000 1.984 5 K HA 0.066 4.386 4.320 0.000 0.000 0.209 5 K C 2.491 179.122 176.600 0.052 0.000 1.046 5 K CA 1.560 57.878 56.287 0.052 0.000 0.934 5 K CB -1.130 31.397 32.500 0.046 0.000 0.717 5 K HN 0.278 nan 8.250 nan 0.000 0.438 6 V N 1.218 121.175 119.914 0.072 0.000 2.392 6 V HA -0.207 3.913 4.120 0.000 0.000 0.249 6 V C 2.909 179.017 176.094 0.024 0.000 1.059 6 V CA 1.855 64.184 62.300 0.049 0.000 1.051 6 V CB -1.030 30.831 31.823 0.063 0.000 0.658 6 V HN 0.683 nan 8.190 nan 0.000 0.455 7 A N 0.611 123.452 122.820 0.034 0.000 1.859 7 A HA -0.300 4.020 4.320 0.000 0.000 0.217 7 A C 2.516 180.107 177.584 0.011 0.000 1.198 7 A CA 3.331 55.376 52.037 0.013 0.000 0.629 7 A CB -0.983 18.035 19.000 0.029 0.000 0.830 7 A HN 0.528 nan 8.150 nan 0.000 0.446 8 K N -0.267 120.145 120.400 0.021 0.000 2.063 8 K HA -0.173 4.147 4.320 0.000 0.000 0.208 8 K C 1.936 178.543 176.600 0.011 0.000 1.048 8 K CA 2.108 58.404 56.287 0.015 0.000 0.928 8 K CB -0.857 31.654 32.500 0.019 0.000 0.713 8 K HN 0.753 nan 8.250 nan 0.000 0.442 9 E N -0.445 119.763 120.200 0.013 0.000 2.106 9 E HA -0.117 4.234 4.350 0.000 0.000 0.192 9 E C 2.201 178.803 176.600 0.004 0.000 0.984 9 E CA 1.510 57.916 56.400 0.010 0.000 0.806 9 E CB -0.012 29.696 29.700 0.013 0.000 0.750 9 E HN 0.573 nan 8.360 nan 0.000 0.458 10 T N 0.167 114.721 114.554 -0.000 0.000 2.732 10 T HA -0.073 4.277 4.350 0.000 0.000 0.261 10 T C 1.855 176.550 174.700 -0.008 0.000 1.040 10 T CA 1.135 63.231 62.100 -0.008 0.000 1.145 10 T CB -0.335 68.524 68.868 -0.016 0.000 0.866 10 T HN 0.313 nan 8.240 nan 0.000 0.427 11 A N 1.125 123.940 122.820 -0.008 0.000 1.997 11 A HA -0.140 4.180 4.320 0.000 0.000 0.221 11 A C 2.207 179.788 177.584 -0.005 0.000 1.172 11 A CA 1.493 53.525 52.037 -0.008 0.000 0.645 11 A CB -0.954 18.042 19.000 -0.006 0.000 0.813 11 A HN 0.578 nan 8.150 nan 0.000 0.454 12 I N -0.726 119.843 120.570 -0.001 0.000 2.252 12 I HA -0.200 3.970 4.170 0.000 0.000 0.245 12 I C 2.548 178.664 176.117 -0.002 0.000 1.102 12 I CA 1.708 63.008 61.300 0.001 0.000 1.385 12 I CB -0.540 37.463 38.000 0.005 0.000 1.064 12 I HN 0.269 nan 8.210 nan 0.000 0.414 13 T N 1.013 115.564 114.554 -0.004 0.000 2.777 13 T HA -0.111 4.239 4.350 0.000 0.000 0.266 13 T C 1.866 176.560 174.700 -0.010 0.000 1.040 13 T CA 0.955 63.050 62.100 -0.007 0.000 1.141 13 T CB -0.259 68.604 68.868 -0.008 0.000 0.868 13 T HN 0.044 nan 8.240 nan 0.000 0.444 14 L N 1.365 122.582 121.223 -0.010 0.000 1.971 14 L HA -0.136 4.204 4.340 0.000 0.000 0.215 14 L C 2.750 179.613 176.870 -0.011 0.000 1.072 14 L CA 1.744 56.577 54.840 -0.012 0.000 0.758 14 L CB -1.111 40.940 42.059 -0.014 0.000 0.889 14 L HN 0.290 nan 8.230 nan 0.000 0.433 15 Q N -1.205 118.590 119.800 -0.009 0.000 2.133 15 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 15 Q C 2.289 178.285 176.000 -0.007 0.000 0.991 15 Q CA 2.314 58.113 55.803 -0.006 0.000 0.867 15 Q CB -0.043 28.694 28.738 -0.001 0.000 0.911 15 Q HN 0.501 nan 8.270 nan 0.000 0.417 16 S N -0.258 115.436 115.700 -0.010 0.000 2.356 16 S HA -0.160 4.310 4.470 0.000 0.000 0.223 16 S C 1.872 176.454 174.600 -0.030 0.000 1.032 16 S CA 1.062 59.250 58.200 -0.020 0.000 1.005 16 S CB -0.348 62.840 63.200 -0.020 0.000 0.867 16 S HN 0.591 nan 8.310 nan 0.000 0.449 17 A N 1.489 124.295 122.820 -0.023 0.000 1.865 17 A HA -0.061 4.259 4.320 0.000 0.000 0.217 17 A C 2.100 179.671 177.584 -0.020 0.000 1.191 17 A CA 1.396 53.419 52.037 -0.023 0.000 0.623 17 A CB -0.949 18.042 19.000 -0.015 0.000 0.826 17 A HN 0.480 nan 8.150 nan 0.000 0.444 18 L N -0.553 120.662 121.223 -0.013 0.000 2.129 18 L HA -0.200 4.140 4.340 0.000 0.000 0.212 18 L C 2.716 179.581 176.870 -0.007 0.000 1.087 18 L CA 1.704 56.539 54.840 -0.008 0.000 0.757 18 L CB -0.869 41.186 42.059 -0.006 0.000 0.896 18 L HN 0.384 nan 8.230 nan 0.000 0.434 19 T N 0.004 114.549 114.554 -0.014 0.000 2.777 19 T HA -0.150 4.200 4.350 0.000 0.000 0.266 19 T C 1.889 176.568 174.700 -0.035 0.000 1.040 19 T CA 0.899 62.991 62.100 -0.013 0.000 1.141 19 T CB -0.110 68.749 68.868 -0.015 0.000 0.868 19 T HN 0.212 nan 8.240 nan 0.000 0.444 20 L N 0.942 122.130 121.223 -0.059 0.000 2.056 20 L HA -0.095 4.245 4.340 0.000 0.000 0.207 20 L C 2.385 179.239 176.870 -0.026 0.000 1.078 20 L CA 1.891 56.688 54.840 -0.070 0.000 0.749 20 L CB -0.775 41.241 42.059 -0.073 0.000 0.901 20 L HN 0.219 nan 8.230 nan 0.000 0.433 21 Q N 0.223 120.015 119.800 -0.013 0.000 2.020 21 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 21 Q C 2.260 178.267 176.000 0.011 0.000 0.982 21 Q CA 2.508 58.312 55.803 0.001 0.000 0.838 21 Q CB -0.425 28.315 28.738 0.004 0.000 0.899 21 Q HN 0.618 nan 8.270 nan 0.000 0.423 22 A N -0.829 121.999 122.820 0.012 0.000 1.972 22 A HA -0.126 4.195 4.320 0.000 0.000 0.219 22 A C 2.215 179.820 177.584 0.036 0.000 1.169 22 A CA 1.526 53.577 52.037 0.023 0.000 0.635 22 A CB -0.579 18.435 19.000 0.023 0.000 0.810 22 A HN 0.267 nan 8.150 nan 0.000 0.446 23 V N -0.664 119.274 119.914 0.041 0.000 2.591 23 V HA -0.152 3.968 4.120 0.000 0.000 0.249 23 V C 2.549 178.682 176.094 0.065 0.000 1.053 23 V CA 1.910 64.254 62.300 0.073 0.000 1.068 23 V CB -0.666 31.216 31.823 0.098 0.000 0.689 23 V HN 0.564 nan 8.190 nan 0.000 0.462 24 R N -0.605 119.919 120.500 0.041 0.000 2.061 24 R HA -0.122 4.218 4.340 0.000 0.000 0.230 24 R C 2.291 178.613 176.300 0.037 0.000 1.140 24 R CA 1.548 57.671 56.100 0.038 0.000 0.940 24 R CB -0.427 29.887 30.300 0.023 0.000 0.839 24 R HN 0.338 nan 8.270 nan 0.000 0.429 25 L N 1.091 122.332 121.223 0.030 0.000 2.013 25 L HA -0.200 4.140 4.340 0.000 0.000 0.212 25 L C 2.086 178.974 176.870 0.030 0.000 1.073 25 L CA 1.722 56.578 54.840 0.027 0.000 0.753 25 L CB -0.312 41.760 42.059 0.023 0.000 0.890 25 L HN 0.256 nan 8.230 nan 0.000 0.432 26 I N -1.259 119.332 120.570 0.035 0.000 2.361 26 I HA -0.281 3.890 4.170 0.000 0.000 0.251 26 I C 2.395 178.538 176.117 0.043 0.000 1.133 26 I CA 1.310 62.631 61.300 0.035 0.000 1.413 26 I CB -0.370 37.653 38.000 0.038 0.000 1.073 26 I HN 0.401 nan 8.210 nan 0.000 0.424 27 S N -0.021 115.712 115.700 0.055 0.000 2.414 27 S HA -0.153 4.318 4.470 0.000 0.000 0.227 27 S C 1.858 176.487 174.600 0.049 0.000 1.022 27 S CA 0.493 58.732 58.200 0.064 0.000 0.958 27 S CB -0.365 62.883 63.200 0.079 0.000 0.797 27 S HN 0.459 nan 8.310 nan 0.000 0.493 28 Q N 1.298 121.121 119.800 0.039 0.000 1.975 28 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 28 Q C 2.535 178.551 176.000 0.026 0.000 0.990 28 Q CA 1.915 57.736 55.803 0.031 0.000 0.845 28 Q CB -0.381 28.372 28.738 0.026 0.000 0.913 28 Q HN 0.600 nan 8.270 nan 0.000 0.420 29 Q N 0.204 120.018 119.800 0.023 0.000 2.118 29 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 29 Q C 1.956 177.966 176.000 0.018 0.000 0.998 29 Q CA 1.551 57.365 55.803 0.018 0.000 0.872 29 Q CB -0.158 28.590 28.738 0.015 0.000 0.925 29 Q HN 0.369 nan 8.270 nan 0.000 0.414 30 L N -0.149 121.088 121.223 0.024 0.000 2.313 30 L HA -0.057 4.283 4.340 0.000 0.000 0.214 30 L C 2.298 179.185 176.870 0.028 0.000 1.119 30 L CA 0.798 55.652 54.840 0.023 0.000 0.809 30 L CB -0.312 41.765 42.059 0.030 0.000 0.933 30 L HN 0.287 nan 8.230 nan 0.000 0.449 31 S N -0.466 115.253 115.700 0.032 0.000 2.474 31 S HA -0.181 4.290 4.470 0.000 0.000 0.235 31 S C 1.599 176.214 174.600 0.025 0.000 0.997 31 S CA 1.037 59.257 58.200 0.033 0.000 0.949 31 S CB -0.169 63.051 63.200 0.034 0.000 0.766 31 S HN 0.708 nan 8.310 nan 0.000 0.517 32 E N 1.155 121.367 120.200 0.019 0.000 2.290 32 E HA -0.035 4.315 4.350 0.000 0.000 0.197 32 E C 1.796 178.402 176.600 0.012 0.000 0.948 32 E CA 0.985 57.394 56.400 0.015 0.000 0.895 32 E CB -0.481 29.226 29.700 0.012 0.000 0.865 32 E HN 0.634 nan 8.360 nan 0.000 0.486 33 T N -2.280 112.281 114.554 0.010 0.000 3.015 33 T HA 0.180 4.530 4.350 0.000 0.000 0.250 33 T C 0.960 175.662 174.700 0.004 0.000 1.057 33 T CA -0.175 61.928 62.100 0.005 0.000 1.066 33 T CB 0.087 68.956 68.868 0.001 0.000 0.959 33 T HN -0.071 nan 8.240 nan 0.000 0.488 34 N N 1.923 120.627 118.700 0.008 0.000 2.687 34 N HA 0.250 4.990 4.740 0.000 0.000 0.275 34 N C -2.327 173.196 175.510 0.021 0.000 1.789 34 N CA -1.147 51.907 53.050 0.006 0.000 0.806 34 N CB 2.051 40.535 38.487 -0.005 0.000 1.256 34 N HN 0.227 nan 8.380 nan 0.000 0.500 35 P HA -0.114 nan 4.420 nan 0.000 0.216 35 P C 1.429 178.762 177.300 0.055 0.000 1.150 35 P CA 1.026 64.149 63.100 0.038 0.000 0.837 35 P CB 0.491 32.209 31.700 0.031 0.000 0.786 36 G N 0.637 109.466 108.800 0.049 0.000 2.639 36 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 36 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 36 G C 1.721 176.687 174.900 0.110 0.000 1.267 36 G CA 1.095 46.237 45.100 0.071 0.000 0.801 36 G HN 0.251 nan 8.290 nan 0.000 0.592 37 Q N -0.044 119.793 119.800 0.061 0.000 2.182 37 Q HA -0.258 4.082 4.340 0.000 0.000 0.213 37 Q C 2.964 179.061 176.000 0.161 0.000 1.000 37 Q CA 1.806 57.650 55.803 0.069 0.000 0.889 37 Q CB -0.361 28.360 28.738 -0.028 0.000 0.932 37 Q HN 0.503 nan 8.270 nan 0.000 0.415 38 A N 0.139 123.027 122.820 0.113 0.000 1.933 38 A HA -0.182 4.139 4.320 0.000 0.000 0.218 38 A C 1.913 179.583 177.584 0.144 0.000 1.175 38 A CA 1.258 53.364 52.037 0.115 0.000 0.628 38 A CB -0.515 18.531 19.000 0.076 0.000 0.814 38 A HN 0.377 nan 8.150 nan 0.000 0.444 39 I N -2.829 117.829 120.570 0.147 0.000 2.163 39 I HA -0.240 3.930 4.170 0.000 0.000 0.240 39 I C 2.358 178.590 176.117 0.192 0.000 1.081 39 I CA 1.464 62.849 61.300 0.140 0.000 1.353 39 I CB -0.407 37.663 38.000 0.116 0.000 1.054 39 I HN 0.670 nan 8.210 nan 0.000 0.407 40 W N 1.437 122.769 121.300 0.053 0.000 2.298 40 W HA -0.356 4.304 4.660 0.000 0.000 0.328 40 W C 2.470 179.051 176.519 0.104 0.000 1.259 40 W CA 1.894 59.283 57.345 0.072 0.000 1.251 40 W CB -0.545 28.940 29.460 0.041 0.000 1.161 40 W HN 0.092 nan 8.180 nan 0.000 0.466 41 L N 1.476 123.067 121.223 0.613 0.000 2.089 41 L HA -0.126 4.214 4.340 0.000 0.000 0.213 41 L C 2.311 179.324 176.870 0.239 0.000 1.079 41 L CA 2.716 57.825 54.840 0.448 0.000 0.758 41 L CB -1.543 40.702 42.059 0.310 0.000 0.891 41 L HN 0.170 nan 8.230 nan 0.000 0.433 42 G N -1.695 107.209 108.800 0.174 0.000 2.404 42 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 42 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 42 G C 1.454 176.398 174.900 0.073 0.000 1.174 42 G CA 1.048 46.219 45.100 0.118 0.000 0.780 42 G HN 0.528 nan 8.290 nan 0.000 0.537 43 E N 0.322 120.525 120.200 0.006 0.000 2.204 43 E HA -0.072 4.279 4.350 0.000 0.000 0.195 43 E C 2.018 178.550 176.600 -0.114 0.000 0.990 43 E CA 1.068 57.425 56.400 -0.072 0.000 0.821 43 E CB -0.665 28.964 29.700 -0.119 0.000 0.750 43 E HN 0.511 nan 8.360 nan 0.000 0.477 44 F N 1.202 120.948 119.950 -0.339 0.000 2.186 44 F HA -0.077 4.450 4.527 0.000 0.000 0.299 44 F C 2.512 178.313 175.800 0.002 0.000 1.090 44 F CA 1.786 59.597 58.000 -0.316 0.000 1.307 44 F CB 0.107 38.757 39.000 -0.583 0.000 1.019 44 F HN 0.176 nan 8.300 nan 0.000 0.489 45 S N 0.020 115.895 115.700 0.292 0.000 2.481 45 S HA -0.095 4.375 4.470 0.000 0.000 0.231 45 S C 2.140 176.815 174.600 0.124 0.000 0.996 45 S CA 1.091 59.490 58.200 0.332 0.000 0.942 45 S CB -0.390 62.975 63.200 0.274 0.000 0.768 45 S HN 0.536 nan 8.310 nan 0.000 0.520 46 K N 1.871 122.282 120.400 0.020 0.000 2.067 46 K HA 0.141 4.461 4.320 0.000 0.000 0.203 46 K C 1.798 178.323 176.600 -0.125 0.000 1.048 46 K CA 0.768 57.030 56.287 -0.043 0.000 0.954 46 K CB -0.668 31.799 32.500 -0.054 0.000 0.737 46 K HN 0.304 nan 8.250 nan 0.000 0.444 47 R N 0.149 120.511 120.500 -0.230 0.000 2.377 47 R HA 0.010 4.350 4.340 0.000 0.000 0.207 47 R C -0.362 175.476 176.300 -0.770 0.000 1.075 47 R CA 0.526 56.353 56.100 -0.456 0.000 1.035 47 R CB -0.216 29.768 30.300 -0.528 0.000 0.857 47 R HN 0.600 nan 8.270 nan 0.000 0.475 48 H N -0.825 118.097 119.070 -0.247 0.000 3.087 48 H HA 0.146 4.702 4.556 0.000 0.000 0.348 48 H C -2.678 172.701 175.328 0.085 0.000 1.092 48 H CA -2.146 53.829 56.048 -0.122 0.000 1.285 48 H CB 2.208 31.826 29.762 -0.239 0.000 1.875 48 H HN -0.119 nan 8.280 nan 0.000 0.512 49 P HA 0.083 nan 4.420 nan 0.000 0.275 49 P C 1.053 178.421 177.300 0.113 0.000 1.276 49 P CA -0.163 63.003 63.100 0.110 0.000 0.782 49 P CB 0.690 32.424 31.700 0.058 0.000 0.851 50 I N 3.758 124.295 120.570 -0.054 0.000 2.657 50 I HA -0.327 3.843 4.170 0.000 0.000 0.261 50 I C 2.444 178.434 176.117 -0.212 0.000 1.212 50 I CA 2.206 63.237 61.300 -0.448 0.000 1.453 50 I CB -0.486 37.171 38.000 -0.571 0.000 1.092 50 I HN 0.334 nan 8.210 nan 0.000 0.452 51 Q N 0.903 120.654 119.800 -0.082 0.000 2.061 51 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 51 Q C 1.729 177.722 176.000 -0.010 0.000 0.984 51 Q CA 1.861 57.639 55.803 -0.040 0.000 0.846 51 Q CB -1.752 26.976 28.738 -0.017 0.000 0.902 51 Q HN 0.757 nan 8.270 nan 0.000 0.421 52 E N 1.164 121.380 120.200 0.027 0.000 1.842 52 E HA 0.396 4.746 4.350 0.000 0.000 0.278 52 E C 1.364 178.017 176.600 0.089 0.000 1.171 52 E CA 0.466 56.901 56.400 0.058 0.000 1.127 52 E CB -0.911 28.835 29.700 0.076 0.000 1.100 52 E HN 0.753 nan 8.360 nan 0.000 0.456 53 S N 1.497 117.227 115.700 0.050 0.000 2.369 53 S HA -0.282 4.188 4.470 0.000 0.000 0.225 53 S C 1.573 176.259 174.600 0.143 0.000 1.043 53 S CA 2.118 60.354 58.200 0.061 0.000 1.074 53 S CB -0.157 63.057 63.200 0.023 0.000 0.962 53 S HN 0.685 nan 8.310 nan 0.000 0.433 54 D N 1.037 121.499 120.400 0.103 0.000 2.144 54 D HA -0.003 4.637 4.640 0.000 0.000 0.200 54 D C 2.096 178.461 176.300 0.109 0.000 0.978 54 D CA 1.332 55.389 54.000 0.095 0.000 0.833 54 D CB -0.229 40.607 40.800 0.061 0.000 0.961 54 D HN 0.504 nan 8.370 nan 0.000 0.470 55 L N -0.263 121.031 121.223 0.118 0.000 2.056 55 L HA -0.158 4.182 4.340 0.000 0.000 0.207 55 L C 2.538 179.490 176.870 0.137 0.000 1.078 55 L CA 0.849 55.755 54.840 0.109 0.000 0.749 55 L CB -0.906 41.217 42.059 0.106 0.000 0.901 55 L HN 0.023 nan 8.230 nan 0.000 0.433 56 Y N 1.581 121.921 120.300 0.067 0.000 2.040 56 Y HA -0.318 4.232 4.550 0.000 0.000 0.275 56 Y C 2.462 178.426 175.900 0.107 0.000 1.171 56 Y CA 1.882 60.045 58.100 0.105 0.000 1.123 56 Y CB -0.377 38.159 38.460 0.128 0.000 0.963 56 Y HN -0.036 nan 8.280 nan 0.000 0.493 57 L N -0.066 121.269 121.223 0.187 0.000 2.012 57 L HA -0.232 4.109 4.340 0.000 0.000 0.210 57 L C 2.909 179.765 176.870 -0.025 0.000 1.073 57 L CA 1.870 56.739 54.840 0.048 0.000 0.748 57 L CB -1.531 40.593 42.059 0.107 0.000 0.891 57 L HN 0.462 nan 8.230 nan 0.000 0.431 58 E N 0.532 120.741 120.200 0.014 0.000 2.118 58 E HA -0.222 4.129 4.350 0.000 0.000 0.195 58 E C 2.255 178.848 176.600 -0.011 0.000 0.992 58 E CA 1.636 58.040 56.400 0.006 0.000 0.804 58 E CB -0.830 28.886 29.700 0.025 0.000 0.741 58 E HN 0.600 nan 8.360 nan 0.000 0.458 59 A N 0.011 122.808 122.820 -0.039 0.000 1.865 59 A HA -0.044 4.276 4.320 0.000 0.000 0.217 59 A C 2.521 180.122 177.584 0.029 0.000 1.191 59 A CA 2.312 54.312 52.037 -0.062 0.000 0.623 59 A CB -0.450 18.327 19.000 -0.372 0.000 0.826 59 A HN 0.557 nan 8.150 nan 0.000 0.444 60 M N -1.812 117.758 119.600 -0.050 0.000 2.213 60 M HA -0.132 4.349 4.480 0.000 0.000 0.263 60 M C 2.040 178.282 176.300 -0.098 0.000 1.062 60 M CA 1.470 56.643 55.300 -0.213 0.000 1.105 60 M CB -0.152 32.127 32.600 -0.535 0.000 1.385 60 M HN 0.338 nan 8.290 nan 0.000 0.417 61 M N 0.341 119.900 119.600 -0.069 0.000 2.146 61 M HA -0.248 4.232 4.480 0.000 0.000 0.256 61 M C 1.794 178.082 176.300 -0.020 0.000 1.075 61 M CA 1.922 57.197 55.300 -0.042 0.000 1.082 61 M CB -1.141 31.446 32.600 -0.022 0.000 1.355 61 M HN 0.357 nan 8.290 nan 0.000 0.402 62 L N -1.594 119.637 121.223 0.014 0.000 2.044 62 L HA -0.197 4.144 4.340 0.000 0.000 0.205 62 L C 2.184 179.087 176.870 0.055 0.000 1.075 62 L CA 1.198 56.062 54.840 0.041 0.000 0.747 62 L CB -0.480 41.621 42.059 0.069 0.000 0.903 62 L HN 0.224 nan 8.230 nan 0.000 0.435 63 E N -0.618 119.644 120.200 0.103 0.000 2.042 63 E HA -0.009 4.341 4.350 0.000 0.000 0.189 63 E C 0.671 177.227 176.600 -0.073 0.000 0.974 63 E CA 0.470 56.941 56.400 0.119 0.000 0.806 63 E CB 0.396 30.355 29.700 0.432 0.000 0.769 63 E HN 0.120 nan 8.360 nan 0.000 0.451 64 N N -0.773 117.827 118.700 -0.166 0.000 2.609 64 N HA 0.118 4.859 4.740 0.000 0.000 0.268 64 N C 0.059 175.442 175.510 -0.213 0.000 1.106 64 N CA 0.176 53.045 53.050 -0.302 0.000 0.823 64 N CB 1.196 39.300 38.487 -0.639 0.000 1.263 64 N HN 0.042 nan 8.380 nan 0.000 0.533 65 K N 2.107 122.418 120.400 -0.150 0.000 2.031 65 K HA -0.080 4.240 4.320 0.000 0.000 0.205 65 K C 1.473 178.006 176.600 -0.111 0.000 1.049 65 K CA 1.547 57.770 56.287 -0.108 0.000 0.939 65 K CB -0.736 31.718 32.500 -0.076 0.000 0.717 65 K HN 0.718 nan 8.250 nan 0.000 0.438 66 E N -0.250 119.877 120.200 -0.122 0.000 2.147 66 E HA -0.218 4.132 4.350 0.000 0.000 0.199 66 E C 1.952 178.485 176.600 -0.111 0.000 1.005 66 E CA 1.521 57.856 56.400 -0.108 0.000 0.810 66 E CB -0.034 29.595 29.700 -0.118 0.000 0.736 66 E HN 0.314 nan 8.360 nan 0.000 0.460 67 L N 0.254 121.385 121.223 -0.153 0.000 2.034 67 L HA -0.076 4.264 4.340 0.000 0.000 0.203 67 L C 2.511 179.325 176.870 -0.093 0.000 1.074 67 L CA 1.239 55.997 54.840 -0.137 0.000 0.748 67 L CB -1.126 40.806 42.059 -0.211 0.000 0.905 67 L HN 0.083 nan 8.230 nan 0.000 0.439 68 V N -0.452 119.394 119.914 -0.113 0.000 2.828 68 V HA -0.235 3.886 4.120 0.000 0.000 0.260 68 V C 2.373 178.442 176.094 -0.040 0.000 1.101 68 V CA 1.395 63.650 62.300 -0.075 0.000 1.123 68 V CB -0.193 31.570 31.823 -0.100 0.000 0.704 68 V HN 0.423 nan 8.190 nan 0.000 0.493 69 L N -0.959 120.235 121.223 -0.049 0.000 2.240 69 L HA -0.012 4.328 4.340 0.000 0.000 0.211 69 L C 2.814 179.671 176.870 -0.022 0.000 1.106 69 L CA 0.949 55.770 54.840 -0.032 0.000 0.793 69 L CB -0.476 41.560 42.059 -0.038 0.000 0.927 69 L HN 0.213 nan 8.230 nan 0.000 0.446 70 R N 0.094 120.579 120.500 -0.026 0.000 2.057 70 R HA -0.104 4.236 4.340 0.000 0.000 0.229 70 R C 2.241 178.542 176.300 0.002 0.000 1.136 70 R CA 1.332 57.424 56.100 -0.014 0.000 0.952 70 R CB -0.510 29.778 30.300 -0.019 0.000 0.848 70 R HN 0.196 nan 8.270 nan 0.000 0.430 71 I N 1.456 122.033 120.570 0.012 0.000 2.145 71 I HA -0.330 3.840 4.170 0.000 0.000 0.244 71 I C 2.452 178.585 176.117 0.028 0.000 1.075 71 I CA 1.404 62.725 61.300 0.035 0.000 1.332 71 I CB -0.514 37.528 38.000 0.070 0.000 1.033 71 I HN 0.123 nan 8.210 nan 0.000 0.410 72 L N -0.481 120.754 121.223 0.020 0.000 1.971 72 L HA -0.301 4.039 4.340 0.000 0.000 0.215 72 L C 2.543 179.419 176.870 0.009 0.000 1.072 72 L CA 2.295 57.144 54.840 0.015 0.000 0.758 72 L CB -1.361 40.703 42.059 0.008 0.000 0.889 72 L HN 0.317 nan 8.230 nan 0.000 0.433 73 T N -0.776 113.780 114.554 0.004 0.000 2.777 73 T HA -0.121 4.229 4.350 0.000 0.000 0.266 73 T C 2.008 176.710 174.700 0.004 0.000 1.040 73 T CA 1.163 63.264 62.100 0.002 0.000 1.141 73 T CB -0.362 68.505 68.868 -0.002 0.000 0.868 73 T HN 0.054 nan 8.240 nan 0.000 0.444 74 V N 3.047 122.965 119.914 0.008 0.000 2.261 74 V HA -0.242 3.878 4.120 0.000 0.000 0.246 74 V C 2.865 178.965 176.094 0.011 0.000 1.047 74 V CA 2.100 64.406 62.300 0.010 0.000 1.015 74 V CB -0.790 31.042 31.823 0.015 0.000 0.642 74 V HN 0.524 nan 8.190 nan 0.000 0.446 75 R N 0.948 121.456 120.500 0.013 0.000 2.119 75 R HA -0.297 4.043 4.340 0.000 0.000 0.246 75 R C 2.109 178.411 176.300 0.004 0.000 1.146 75 R CA 2.568 58.675 56.100 0.010 0.000 0.962 75 R CB -0.678 29.631 30.300 0.015 0.000 0.863 75 R HN 0.680 nan 8.270 nan 0.000 0.442 76 E N 0.412 120.613 120.200 0.003 0.000 2.072 76 E HA -0.165 4.185 4.350 0.000 0.000 0.191 76 E C 1.539 178.136 176.600 -0.005 0.000 0.985 76 E CA 1.291 57.690 56.400 -0.003 0.000 0.801 76 E CB 0.041 29.739 29.700 -0.003 0.000 0.750 76 E HN 0.406 nan 8.360 nan 0.000 0.452 77 N N 0.313 119.013 118.700 -0.001 0.000 2.142 77 N HA -0.135 4.605 4.740 0.000 0.000 0.186 77 N C 1.700 177.211 175.510 0.001 0.000 1.023 77 N CA 0.712 53.762 53.050 0.001 0.000 0.852 77 N CB -0.331 38.159 38.487 0.005 0.000 0.998 77 N HN 0.118 nan 8.380 nan 0.000 0.424 78 L N 1.292 122.517 121.223 0.004 0.000 1.990 78 L HA -0.154 4.187 4.340 0.000 0.000 0.213 78 L C 2.323 179.189 176.870 -0.007 0.000 1.072 78 L CA 1.716 56.559 54.840 0.006 0.000 0.755 78 L CB -1.346 40.717 42.059 0.008 0.000 0.889 78 L HN 0.125 nan 8.230 nan 0.000 0.432 79 A N -0.932 121.879 122.820 -0.015 0.000 1.859 79 A HA -0.320 4.000 4.320 0.000 0.000 0.217 79 A C 2.327 179.880 177.584 -0.051 0.000 1.198 79 A CA 2.113 54.132 52.037 -0.031 0.000 0.629 79 A CB -0.861 18.123 19.000 -0.026 0.000 0.830 79 A HN 0.480 nan 8.150 nan 0.000 0.446 80 E N -1.124 119.051 120.200 -0.041 0.000 2.130 80 E HA -0.151 4.199 4.350 0.000 0.000 0.196 80 E C 1.925 178.480 176.600 -0.074 0.000 0.998 80 E CA 1.206 57.574 56.400 -0.054 0.000 0.806 80 E CB -0.339 29.342 29.700 -0.031 0.000 0.738 80 E HN 0.595 nan 8.360 nan 0.000 0.459 81 G N -0.866 107.910 108.800 -0.040 0.000 2.494 81 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 81 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 81 G C 1.499 176.381 174.900 -0.030 0.000 1.140 81 G CA 0.384 45.479 45.100 -0.008 0.000 0.801 81 G HN 0.157 nan 8.290 nan 0.000 0.536 82 V N 0.691 120.573 119.914 -0.054 0.000 2.374 82 V HA 0.065 4.185 4.120 0.000 0.000 0.241 82 V C 2.785 178.756 176.094 -0.204 0.000 1.034 82 V CA 0.751 63.027 62.300 -0.039 0.000 1.037 82 V CB -0.459 31.366 31.823 0.003 0.000 0.682 82 V HN 0.276 nan 8.190 nan 0.000 0.463 83 L N 0.610 121.719 121.223 -0.191 0.000 2.010 83 L HA -0.330 4.010 4.340 0.000 0.000 0.219 83 L C 3.031 179.738 176.870 -0.271 0.000 1.077 83 L CA 2.566 57.297 54.840 -0.182 0.000 0.773 83 L CB -1.195 40.784 42.059 -0.133 0.000 0.892 83 L HN 0.586 nan 8.230 nan 0.000 0.436 84 E N 0.516 120.435 120.200 -0.470 0.000 2.136 84 E HA -0.287 4.063 4.350 0.000 0.000 0.202 84 E C 1.586 177.960 176.600 -0.377 0.000 1.019 84 E CA 2.290 58.383 56.400 -0.512 0.000 0.819 84 E CB -1.382 27.890 29.700 -0.712 0.000 0.739 84 E HN 0.695 nan 8.360 nan 0.000 0.458 85 F N -0.526 119.421 119.950 -0.005 0.000 2.731 85 F HA 0.366 4.893 4.527 0.000 0.000 0.304 85 F C 1.836 177.632 175.800 -0.007 0.000 1.133 85 F CA -0.263 57.733 58.000 -0.006 0.000 1.380 85 F CB 0.146 39.143 39.000 -0.004 0.000 1.079 85 F HN 0.050 nan 8.300 nan 0.000 0.550 86 L N 0.404 121.659 121.223 0.054 0.000 2.168 86 L HA 0.055 4.395 4.340 0.000 0.000 0.203 86 L C -0.359 176.525 176.870 0.024 0.000 1.078 86 L CA 0.571 55.433 54.840 0.037 0.000 0.780 86 L CB -1.329 40.728 42.059 -0.003 0.000 0.939 86 L HN -0.001 nan 8.230 nan 0.000 0.451 87 P HA -0.173 nan 4.420 nan 0.000 0.215 87 P C 1.520 178.831 177.300 0.018 0.000 1.157 87 P CA 2.119 65.220 63.100 0.001 0.000 0.868 87 P CB 0.015 31.709 31.700 -0.009 0.000 0.788 88 E N -0.292 119.934 120.200 0.044 0.000 2.085 88 E HA -0.212 4.138 4.350 0.000 0.000 0.194 88 E C 1.938 178.562 176.600 0.041 0.000 0.994 88 E CA 1.794 58.223 56.400 0.049 0.000 0.801 88 E CB -1.525 28.221 29.700 0.077 0.000 0.743 88 E HN 0.227 nan 8.360 nan 0.000 0.453 89 M N -0.310 119.322 119.600 0.053 0.000 2.099 89 M HA -0.081 4.399 4.480 0.000 0.000 0.262 89 M C 2.576 178.890 176.300 0.024 0.000 1.067 89 M CA 1.358 56.683 55.300 0.042 0.000 1.124 89 M CB -0.009 32.625 32.600 0.057 0.000 1.353 89 M HN 0.323 nan 8.290 nan 0.000 0.410 90 V N 0.463 120.387 119.914 0.017 0.000 2.323 90 V HA -0.218 3.903 4.120 0.000 0.000 0.244 90 V C 2.900 178.994 176.094 0.000 0.000 1.041 90 V CA 1.716 64.019 62.300 0.006 0.000 1.025 90 V CB -1.289 30.532 31.823 -0.003 0.000 0.656 90 V HN 0.577 nan 8.190 nan 0.000 0.451 91 L N -0.923 120.297 121.223 -0.004 0.000 2.089 91 L HA -0.252 4.088 4.340 0.000 0.000 0.213 91 L C 2.535 179.406 176.870 0.002 0.000 1.079 91 L CA 3.137 57.973 54.840 -0.007 0.000 0.758 91 L CB -1.808 40.246 42.059 -0.009 0.000 0.891 91 L HN 0.471 nan 8.230 nan 0.000 0.433 92 S N -1.391 114.314 115.700 0.007 0.000 2.368 92 S HA -0.212 4.258 4.470 0.000 0.000 0.224 92 S C 2.095 176.701 174.600 0.010 0.000 1.029 92 S CA 1.452 59.657 58.200 0.009 0.000 0.988 92 S CB -0.253 62.953 63.200 0.010 0.000 0.838 92 S HN 0.891 nan 8.310 nan 0.000 0.462 93 Q N 0.230 120.036 119.800 0.011 0.000 2.311 93 Q HA 0.161 4.502 4.340 0.000 0.000 0.203 93 Q C 1.871 177.883 176.000 0.020 0.000 0.954 93 Q CA 0.681 56.493 55.803 0.014 0.000 0.885 93 Q CB -0.165 28.582 28.738 0.015 0.000 0.963 93 Q HN 0.488 nan 8.270 nan 0.000 0.471 94 I N 1.058 121.637 120.570 0.015 0.000 2.193 94 I HA -0.260 3.910 4.170 0.000 0.000 0.240 94 I C 2.833 178.965 176.117 0.025 0.000 1.084 94 I CA 1.499 62.810 61.300 0.018 0.000 1.365 94 I CB -0.349 37.653 38.000 0.003 0.000 1.064 94 I HN 0.198 nan 8.210 nan 0.000 0.410 95 K N 0.451 120.860 120.400 0.016 0.000 2.063 95 K HA -0.283 4.037 4.320 0.000 0.000 0.208 95 K C 1.930 178.542 176.600 0.021 0.000 1.048 95 K CA 2.104 58.401 56.287 0.017 0.000 0.928 95 K CB -1.226 31.281 32.500 0.010 0.000 0.713 95 K HN 0.469 nan 8.250 nan 0.000 0.442 96 Q N -0.128 119.682 119.800 0.017 0.000 2.030 96 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 96 Q C 2.524 178.535 176.000 0.018 0.000 0.986 96 Q CA 2.469 58.279 55.803 0.011 0.000 0.843 96 Q CB -0.363 28.379 28.738 0.006 0.000 0.904 96 Q HN 0.617 nan 8.270 nan 0.000 0.420 97 S N -0.339 115.386 115.700 0.043 0.000 2.383 97 S HA -0.125 4.345 4.470 0.000 0.000 0.227 97 S C 1.631 176.340 174.600 0.181 0.000 1.026 97 S CA 1.104 59.357 58.200 0.088 0.000 0.981 97 S CB -0.333 62.946 63.200 0.132 0.000 0.818 97 S HN 0.445 nan 8.310 nan 0.000 0.472 98 N N 1.527 120.306 118.700 0.131 0.000 2.007 98 N HA -0.104 4.636 4.740 0.000 0.000 0.197 98 N C 1.945 177.513 175.510 0.096 0.000 1.050 98 N CA 1.559 54.681 53.050 0.120 0.000 0.856 98 N CB -1.504 37.019 38.487 0.059 0.000 1.050 98 N HN 0.504 nan 8.380 nan 0.000 0.423 99 G N 2.403 111.232 108.800 0.047 0.000 2.681 99 G HA2 -0.357 3.603 3.960 0.000 0.000 0.220 99 G HA3 -0.357 3.603 3.960 0.000 0.000 0.220 99 G C 1.392 176.292 174.900 -0.001 0.000 1.210 99 G CA 1.336 46.447 45.100 0.020 0.000 0.783 99 G HN 0.372 nan 8.290 nan 0.000 0.609 100 N N 0.473 119.146 118.700 -0.046 0.000 2.094 100 N HA -0.137 4.603 4.740 0.000 0.000 0.191 100 N C 1.902 177.311 175.510 -0.168 0.000 1.023 100 N CA 1.756 54.725 53.050 -0.136 0.000 0.857 100 N CB -0.491 37.859 38.487 -0.228 0.000 1.013 100 N HN 0.593 nan 8.380 nan 0.000 0.426 101 H N 0.528 119.598 119.070 0.000 0.000 2.343 101 H HA 0.160 4.717 4.556 0.000 0.000 0.303 101 H C 2.162 177.490 175.328 0.001 0.000 1.068 101 H CA 0.853 56.902 56.048 0.001 0.000 1.359 101 H CB -0.017 29.745 29.762 0.001 0.000 1.402 101 H HN 0.056 nan 8.280 nan 0.000 0.515 102 R N 0.328 120.902 120.500 0.123 0.000 2.139 102 R HA -0.159 4.181 4.340 0.000 0.000 0.243 102 R C 2.284 178.606 176.300 0.036 0.000 1.145 102 R CA 1.415 57.554 56.100 0.065 0.000 0.976 102 R CB -0.056 30.274 30.300 0.049 0.000 0.866 102 R HN 0.253 nan 8.270 nan 0.000 0.449 103 R N 0.133 120.645 120.500 0.019 0.000 2.052 103 R HA -0.067 4.273 4.340 0.000 0.000 0.224 103 R C 2.146 178.448 176.300 0.003 0.000 1.165 103 R CA 1.747 57.849 56.100 0.003 0.000 0.939 103 R CB -0.142 30.150 30.300 -0.013 0.000 0.834 103 R HN 0.239 nan 8.270 nan 0.000 0.435 104 S N 1.044 116.740 115.700 -0.007 0.000 2.520 104 S HA -0.161 4.310 4.470 0.000 0.000 0.249 104 S C 1.724 176.333 174.600 0.015 0.000 0.983 104 S CA 0.862 59.060 58.200 -0.003 0.000 0.958 104 S CB -0.334 62.855 63.200 -0.018 0.000 0.750 104 S HN 0.282 nan 8.310 nan 0.000 0.527 105 L N 1.552 122.791 121.223 0.026 0.000 1.993 105 L HA 0.182 4.522 4.340 0.000 0.000 0.206 105 L C 2.209 179.089 176.870 0.017 0.000 1.074 105 L CA 1.471 56.327 54.840 0.027 0.000 0.746 105 L CB -0.915 41.164 42.059 0.034 0.000 0.896 105 L HN 0.313 nan 8.230 nan 0.000 0.435 106 L N -0.006 121.226 121.223 0.014 0.000 1.990 106 L HA -0.226 4.114 4.340 0.000 0.000 0.213 106 L C 2.927 179.801 176.870 0.006 0.000 1.072 106 L CA 1.941 56.787 54.840 0.009 0.000 0.755 106 L CB -1.716 40.348 42.059 0.008 0.000 0.889 106 L HN 0.470 nan 8.230 nan 0.000 0.432 107 E N 0.729 120.932 120.200 0.004 0.000 2.147 107 E HA -0.314 4.036 4.350 0.000 0.000 0.199 107 E C 2.443 179.045 176.600 0.003 0.000 1.005 107 E CA 2.505 58.906 56.400 0.001 0.000 0.810 107 E CB -1.050 28.649 29.700 -0.002 0.000 0.736 107 E HN 0.625 nan 8.360 nan 0.000 0.460 108 R N -0.614 119.890 120.500 0.006 0.000 2.161 108 R HA 0.431 4.771 4.340 0.000 0.000 0.213 108 R C 2.348 178.652 176.300 0.007 0.000 1.055 108 R CA 1.179 57.283 56.100 0.007 0.000 0.996 108 R CB -0.567 29.740 30.300 0.010 0.000 0.901 108 R HN 0.382 nan 8.270 nan 0.000 0.456 109 L N 0.628 121.856 121.223 0.008 0.000 2.478 109 L HA 0.273 4.613 4.340 0.000 0.000 0.223 109 L C 1.587 178.460 176.870 0.005 0.000 1.140 109 L CA 1.647 56.491 54.840 0.007 0.000 0.842 109 L CB -0.341 41.722 42.059 0.008 0.000 0.953 109 L HN 0.691 nan 8.230 nan 0.000 0.452 110 T N 0.000 114.557 114.554 0.004 0.000 3.816 110 T HA 0.000 4.350 4.350 0.000 0.000 0.228 110 T CA 0.000 62.102 62.100 0.003 0.000 1.349 110 T CB 0.000 68.870 68.868 0.002 0.000 0.612 110 T HN 0.000 nan 8.240 nan 0.000 0.658