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 2rb3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGFcEVcKKL VGYLDRNLEK NSTKQEILAA LEKGcSFLPD PYQKQcDQFV DATA SEQUENCE AEYEPVLIEI LVEVMDPSFV cLKIGAcPS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.496 177.584 -0.147 0.000 1.274 2 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 2 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 3 G N -1.653 107.050 108.800 -0.162 0.000 3.243 3 G HA2 0.519 4.479 3.960 -0.000 0.000 0.248 3 G HA3 0.519 4.479 3.960 -0.000 0.000 0.248 3 G C -0.511 174.208 174.900 -0.301 0.000 1.267 3 G CA -0.049 44.903 45.100 -0.246 0.000 0.906 3 G HN 0.266 nan 8.290 nan 0.000 0.592 4 F N 0.080 120.013 119.950 -0.028 0.000 2.641 4 F HA 0.233 4.760 4.527 -0.000 0.000 0.302 4 F C 2.168 177.784 175.800 -0.306 0.000 1.098 4 F CA -0.768 57.140 58.000 -0.154 0.000 1.318 4 F CB -0.048 38.878 39.000 -0.123 0.000 1.035 4 F HN 0.400 nan 8.300 nan 0.000 0.551 5 c N 0.306 118.879 118.600 -0.045 0.000 2.432 5 c HA -0.141 4.429 4.570 -0.000 0.000 0.277 5 c C 2.836 176.850 174.090 -0.126 0.000 1.249 5 c CA 1.431 57.702 56.329 -0.096 0.000 1.725 5 c CB -0.486 41.995 42.510 -0.048 0.000 2.028 5 c HN 0.367 nan 8.230 nan 0.000 0.477 6 E N 0.057 120.215 120.200 -0.069 0.000 2.072 6 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 6 E C 2.302 178.832 176.600 -0.118 0.000 0.982 6 E CA 1.080 57.447 56.400 -0.055 0.000 0.803 6 E CB -1.015 28.707 29.700 0.037 0.000 0.755 6 E HN 0.573 nan 8.360 nan 0.000 0.453 7 V N 0.758 120.619 119.914 -0.089 0.000 2.427 7 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 7 V C 2.477 178.352 176.094 -0.364 0.000 1.051 7 V CA 1.920 64.133 62.300 -0.144 0.000 1.048 7 V CB -0.265 31.601 31.823 0.071 0.000 0.666 7 V HN 0.430 nan 8.190 nan 0.000 0.456 8 c N 0.302 118.517 118.600 -0.642 0.000 2.413 8 c HA -0.180 4.390 4.570 -0.000 0.000 0.276 8 c C 2.745 176.664 174.090 -0.286 0.000 1.236 8 c CA 1.848 57.706 56.329 -0.785 0.000 1.735 8 c CB -1.162 40.851 42.510 -0.828 0.000 2.031 8 c HN 0.615 nan 8.230 nan 0.000 0.474 9 K N 0.288 120.562 120.400 -0.209 0.000 2.057 9 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 9 K C 2.273 178.819 176.600 -0.090 0.000 1.049 9 K CA 1.469 57.690 56.287 -0.110 0.000 0.931 9 K CB -0.176 32.272 32.500 -0.086 0.000 0.714 9 K HN 0.570 nan 8.250 nan 0.000 0.440 10 K N 0.737 121.053 120.400 -0.139 0.000 2.026 10 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 10 K C 2.189 178.765 176.600 -0.041 0.000 1.048 10 K CA 1.107 57.316 56.287 -0.131 0.000 0.929 10 K CB -0.256 32.078 32.500 -0.277 0.000 0.713 10 K HN 0.034 nan 8.250 nan 0.000 0.439 11 L N 1.154 122.357 121.223 -0.034 0.000 2.017 11 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 11 L C 2.053 179.005 176.870 0.137 0.000 1.073 11 L CA 1.403 56.286 54.840 0.072 0.000 0.745 11 L CB -0.206 41.923 42.059 0.116 0.000 0.894 11 L HN -0.109 nan 8.230 nan 0.000 0.432 12 V N 0.134 120.101 119.914 0.089 0.000 2.515 12 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 12 V C 2.637 178.771 176.094 0.066 0.000 1.058 12 V CA 1.463 63.816 62.300 0.089 0.000 1.064 12 V CB -1.723 30.140 31.823 0.068 0.000 0.675 12 V HN 0.639 nan 8.190 nan 0.000 0.461 13 G N -0.689 108.139 108.800 0.046 0.000 2.476 13 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.218 13 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.218 13 G C 1.534 176.460 174.900 0.043 0.000 1.164 13 G CA 1.391 46.509 45.100 0.030 0.000 0.768 13 G HN 0.586 nan 8.290 nan 0.000 0.560 14 Y N 1.284 121.568 120.300 -0.027 0.000 2.145 14 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 14 Y C 2.605 178.480 175.900 -0.042 0.000 1.145 14 Y CA 1.617 59.694 58.100 -0.039 0.000 1.148 14 Y CB -0.273 38.178 38.460 -0.015 0.000 0.981 14 Y HN 0.134 nan 8.280 nan 0.000 0.507 15 L N -0.069 121.208 121.223 0.090 0.000 2.017 15 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 15 L C 2.292 179.104 176.870 -0.096 0.000 1.073 15 L CA 1.746 56.586 54.840 0.001 0.000 0.745 15 L CB -0.810 41.311 42.059 0.104 0.000 0.894 15 L HN 0.199 nan 8.230 nan 0.000 0.432 16 D N 0.468 120.836 120.400 -0.054 0.000 2.149 16 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 16 D C 2.171 178.407 176.300 -0.106 0.000 0.990 16 D CA 1.407 55.373 54.000 -0.056 0.000 0.839 16 D CB 0.102 40.887 40.800 -0.024 0.000 0.948 16 D HN 0.149 nan 8.370 nan 0.000 0.460 17 R N -0.660 119.740 120.500 -0.167 0.000 2.310 17 R HA 0.242 4.582 4.340 -0.000 0.000 0.202 17 R C 0.917 177.052 176.300 -0.275 0.000 0.933 17 R CA 0.185 56.168 56.100 -0.194 0.000 1.054 17 R CB 0.274 30.465 30.300 -0.181 0.000 0.985 17 R HN 0.139 nan 8.270 nan 0.000 0.489 18 N N -0.229 118.262 118.700 -0.348 0.000 2.143 18 N HA 0.171 4.911 4.740 -0.000 0.000 0.222 18 N C -0.702 174.682 175.510 -0.209 0.000 1.264 18 N CA 0.173 53.003 53.050 -0.366 0.000 0.897 18 N CB 1.306 39.382 38.487 -0.686 0.000 1.092 18 N HN 0.019 nan 8.380 nan 0.000 0.516 19 L N 1.365 122.499 121.223 -0.149 0.000 2.401 19 L HA 0.339 4.679 4.340 -0.000 0.000 0.266 19 L C -0.074 176.758 176.870 -0.064 0.000 0.991 19 L CA -0.944 53.846 54.840 -0.084 0.000 0.818 19 L CB 2.396 44.422 42.059 -0.054 0.000 1.321 19 L HN 0.064 nan 8.230 nan 0.000 0.413 20 E N 1.489 121.661 120.200 -0.046 0.000 2.349 20 E HA 0.219 4.569 4.350 -0.000 0.000 0.262 20 E C 0.001 176.586 176.600 -0.025 0.000 1.088 20 E CA -0.671 55.708 56.400 -0.035 0.000 0.899 20 E CB 1.118 30.800 29.700 -0.029 0.000 1.044 20 E HN 0.397 nan 8.360 nan 0.000 0.420 21 K N 0.679 121.066 120.400 -0.021 0.000 2.280 21 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 21 K C 0.602 177.197 176.600 -0.008 0.000 1.047 21 K CA 1.066 57.345 56.287 -0.014 0.000 0.942 21 K CB -0.163 32.328 32.500 -0.015 0.000 0.739 21 K HN 0.497 nan 8.250 nan 0.000 0.457 22 N N 1.233 119.927 118.700 -0.010 0.000 2.610 22 N HA 0.083 4.823 4.740 -0.000 0.000 0.309 22 N C -1.063 174.444 175.510 -0.006 0.000 1.536 22 N CA -0.134 52.913 53.050 -0.006 0.000 0.954 22 N CB 0.624 39.107 38.487 -0.006 0.000 1.310 22 N HN -0.052 nan 8.380 nan 0.000 0.502 23 S N 0.235 115.931 115.700 -0.006 0.000 2.579 23 S HA 0.077 4.547 4.470 -0.000 0.000 0.275 23 S C 0.780 175.380 174.600 0.000 0.000 1.345 23 S CA -0.299 57.898 58.200 -0.005 0.000 1.031 23 S CB 1.065 64.260 63.200 -0.008 0.000 0.892 23 S HN 0.451 nan 8.310 nan 0.000 0.529 24 T N 0.626 115.180 114.554 0.001 0.000 2.868 24 T HA 0.302 4.651 4.350 -0.000 0.000 0.292 24 T C 1.028 175.732 174.700 0.007 0.000 1.028 24 T CA -0.580 61.523 62.100 0.004 0.000 1.059 24 T CB 0.457 69.327 68.868 0.003 0.000 0.991 24 T HN 0.543 nan 8.240 nan 0.000 0.531 25 K N 0.213 120.617 120.400 0.008 0.000 2.103 25 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 25 K C 2.658 179.264 176.600 0.010 0.000 1.048 25 K CA 1.316 57.609 56.287 0.009 0.000 0.930 25 K CB -0.067 32.437 32.500 0.007 0.000 0.716 25 K HN 0.517 nan 8.250 nan 0.000 0.444 26 Q N 0.831 120.637 119.800 0.009 0.000 2.084 26 Q HA -0.175 4.164 4.340 -0.000 0.000 0.202 26 Q C 1.874 177.883 176.000 0.015 0.000 0.978 26 Q CA 1.497 57.306 55.803 0.011 0.000 0.844 26 Q CB -0.047 28.697 28.738 0.009 0.000 0.898 26 Q HN 0.475 nan 8.270 nan 0.000 0.426 27 E N 0.281 120.489 120.200 0.013 0.000 2.106 27 E HA -0.116 4.233 4.350 -0.000 0.000 0.192 27 E C 2.136 178.749 176.600 0.023 0.000 0.984 27 E CA 0.659 57.068 56.400 0.015 0.000 0.806 27 E CB -0.099 29.605 29.700 0.006 0.000 0.750 27 E HN 0.311 nan 8.360 nan 0.000 0.458 28 I N 0.813 121.395 120.570 0.021 0.000 2.179 28 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 28 I C 2.463 178.603 176.117 0.038 0.000 1.088 28 I CA 0.522 61.839 61.300 0.029 0.000 1.357 28 I CB -0.194 37.821 38.000 0.024 0.000 1.051 28 I HN 0.138 nan 8.210 nan 0.000 0.409 29 L N 1.425 122.665 121.223 0.027 0.000 2.013 29 L HA -0.221 4.118 4.340 -0.000 0.000 0.212 29 L C 2.563 179.455 176.870 0.037 0.000 1.073 29 L CA 2.293 57.148 54.840 0.025 0.000 0.753 29 L CB -0.940 41.127 42.059 0.014 0.000 0.890 29 L HN 0.222 nan 8.230 nan 0.000 0.432 30 A N -0.800 122.044 122.820 0.041 0.000 1.940 30 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 30 A C 2.412 180.048 177.584 0.087 0.000 1.176 30 A CA 1.927 53.996 52.037 0.054 0.000 0.631 30 A CB -1.072 17.957 19.000 0.047 0.000 0.814 30 A HN 0.611 nan 8.150 nan 0.000 0.446 31 A N -0.921 121.961 122.820 0.102 0.000 1.898 31 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 31 A C 2.031 179.736 177.584 0.201 0.000 1.183 31 A CA 1.460 53.609 52.037 0.185 0.000 0.622 31 A CB -0.524 18.566 19.000 0.150 0.000 0.824 31 A HN 0.471 nan 8.150 nan 0.000 0.444 32 L N 0.596 121.894 121.223 0.125 0.000 2.079 32 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 32 L C 1.928 178.831 176.870 0.055 0.000 1.081 32 L CA 2.065 56.959 54.840 0.089 0.000 0.752 32 L CB -0.633 41.455 42.059 0.048 0.000 0.896 32 L HN 0.512 nan 8.230 nan 0.000 0.433 33 E N -1.374 118.856 120.200 0.050 0.000 2.502 33 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 33 E C 1.600 178.225 176.600 0.042 0.000 1.062 33 E CA 0.181 56.600 56.400 0.033 0.000 0.867 33 E CB 0.230 29.945 29.700 0.025 0.000 0.888 33 E HN 0.443 nan 8.360 nan 0.000 0.510 34 K N 0.253 120.694 120.400 0.069 0.000 2.399 34 K HA 0.051 4.370 4.320 -0.000 0.000 0.196 34 K C 2.027 178.632 176.600 0.008 0.000 1.117 34 K CA 0.528 56.875 56.287 0.099 0.000 0.965 34 K CB 0.291 32.915 32.500 0.207 0.000 0.983 34 K HN 0.091 nan 8.250 nan 0.000 0.531 35 G N 1.137 109.841 108.800 -0.160 0.000 2.440 35 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 35 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 35 G C 1.501 176.207 174.900 -0.325 0.000 1.154 35 G CA 1.174 45.895 45.100 -0.633 0.000 0.767 35 G HN 0.397 nan 8.290 nan 0.000 0.552 36 c N 1.433 119.966 118.600 -0.112 0.000 2.411 36 c HA -0.061 4.508 4.570 -0.000 0.000 0.279 36 c C 3.428 177.477 174.090 -0.068 0.000 1.288 36 c CA 1.465 57.768 56.329 -0.043 0.000 1.764 36 c CB -0.944 41.573 42.510 0.012 0.000 1.974 36 c HN 0.617 nan 8.230 nan 0.000 0.498 37 S N -0.116 115.511 115.700 -0.122 0.000 2.474 37 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 37 S C 1.197 175.563 174.600 -0.391 0.000 0.997 37 S CA 1.136 59.190 58.200 -0.244 0.000 0.949 37 S CB -0.668 62.345 63.200 -0.313 0.000 0.766 37 S HN 0.600 nan 8.310 nan 0.000 0.517 38 F N 0.458 120.295 119.950 -0.188 0.000 2.749 38 F HA 0.489 5.016 4.527 -0.000 0.000 0.300 38 F C 0.616 176.372 175.800 -0.073 0.000 1.103 38 F CA -0.700 57.222 58.000 -0.131 0.000 1.342 38 F CB 0.000 38.890 39.000 -0.184 0.000 1.098 38 F HN 0.118 nan 8.300 nan 0.000 0.586 39 L N 0.757 122.005 121.223 0.041 0.000 2.466 39 L HA 0.269 4.609 4.340 -0.000 0.000 0.257 39 L C -1.890 175.015 176.870 0.058 0.000 1.189 39 L CA -1.817 53.040 54.840 0.027 0.000 0.813 39 L CB -0.453 41.603 42.059 -0.005 0.000 1.118 39 L HN -0.214 nan 8.230 nan 0.000 0.471 40 P HA 0.029 nan 4.420 nan 0.000 0.266 40 P C 0.150 177.554 177.300 0.174 0.000 1.195 40 P CA -0.079 63.105 63.100 0.140 0.000 0.768 40 P CB 0.406 32.227 31.700 0.202 0.000 0.838 41 D N 3.952 124.408 120.400 0.092 0.000 2.170 41 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 41 D C -0.763 175.570 176.300 0.053 0.000 1.004 41 D CA 1.857 55.890 54.000 0.054 0.000 0.860 41 D CB -1.579 39.233 40.800 0.021 0.000 0.931 41 D HN 0.419 nan 8.370 nan 0.000 0.448 42 P HA -0.151 nan 4.420 nan 0.000 0.217 42 P C 0.946 178.156 177.300 -0.150 0.000 1.148 42 P CA 1.089 64.137 63.100 -0.086 0.000 0.828 42 P CB -0.207 31.390 31.700 -0.172 0.000 0.783 43 Y N -1.254 119.051 120.300 0.009 0.000 2.490 43 Y HA 0.064 4.614 4.550 -0.000 0.000 0.281 43 Y C 2.610 178.527 175.900 0.029 0.000 1.174 43 Y CA 0.285 58.397 58.100 0.019 0.000 1.295 43 Y CB -0.444 38.024 38.460 0.014 0.000 1.062 43 Y HN 0.017 nan 8.280 nan 0.000 0.522 44 Q N 0.860 120.742 119.800 0.137 0.000 2.002 44 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 44 Q C 1.815 177.866 176.000 0.084 0.000 0.988 44 Q CA 1.646 57.502 55.803 0.087 0.000 0.843 44 Q CB 0.120 28.881 28.738 0.038 0.000 0.908 44 Q HN 0.191 nan 8.270 nan 0.000 0.420 45 K N 0.356 120.797 120.400 0.068 0.000 2.155 45 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 45 K C 1.970 178.643 176.600 0.123 0.000 1.052 45 K CA 1.124 57.455 56.287 0.073 0.000 0.948 45 K CB -0.242 32.287 32.500 0.048 0.000 0.728 45 K HN 0.429 nan 8.250 nan 0.000 0.448 46 Q N 0.502 120.389 119.800 0.145 0.000 2.050 46 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 46 Q C 2.327 178.516 176.000 0.315 0.000 0.980 46 Q CA 1.660 57.610 55.803 0.245 0.000 0.840 46 Q CB -0.182 28.678 28.738 0.204 0.000 0.898 46 Q HN 0.337 nan 8.270 nan 0.000 0.424 47 c N 1.092 119.838 118.600 0.243 0.000 2.432 47 c HA -0.150 4.419 4.570 -0.000 0.000 0.277 47 c C 2.102 176.305 174.090 0.188 0.000 1.249 47 c CA 1.270 57.737 56.329 0.231 0.000 1.725 47 c CB -0.997 41.612 42.510 0.165 0.000 2.028 47 c HN 0.614 nan 8.230 nan 0.000 0.477 48 D N -0.232 120.243 120.400 0.125 0.000 2.104 48 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 48 D C 2.145 178.483 176.300 0.063 0.000 0.994 48 D CA 1.571 55.615 54.000 0.073 0.000 0.830 48 D CB -0.717 40.116 40.800 0.055 0.000 0.959 48 D HN 0.720 nan 8.370 nan 0.000 0.452 49 Q N -0.609 119.262 119.800 0.118 0.000 2.084 49 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 49 Q C 2.191 178.171 176.000 -0.033 0.000 0.978 49 Q CA 0.864 56.737 55.803 0.116 0.000 0.844 49 Q CB -0.222 28.674 28.738 0.263 0.000 0.898 49 Q HN 0.261 nan 8.270 nan 0.000 0.426 50 F N 0.528 120.302 119.950 -0.294 0.000 2.095 50 F HA -0.210 4.316 4.527 -0.000 0.000 0.298 50 F C 1.874 177.517 175.800 -0.260 0.000 1.104 50 F CA 1.472 59.045 58.000 -0.712 0.000 1.232 50 F CB -0.550 38.071 39.000 -0.632 0.000 0.987 50 F HN -0.097 nan 8.300 nan 0.000 0.475 51 V N 0.815 120.524 119.914 -0.341 0.000 2.343 51 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 51 V C 2.811 178.755 176.094 -0.249 0.000 1.051 51 V CA 1.790 63.887 62.300 -0.337 0.000 1.036 51 V CB -1.659 30.107 31.823 -0.096 0.000 0.654 51 V HN 0.528 nan 8.190 nan 0.000 0.451 52 A N -0.429 122.297 122.820 -0.156 0.000 1.902 52 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 52 A C 2.193 179.691 177.584 -0.144 0.000 1.181 52 A CA 1.960 53.931 52.037 -0.110 0.000 0.623 52 A CB -0.414 18.554 19.000 -0.053 0.000 0.818 52 A HN 0.631 nan 8.150 nan 0.000 0.443 53 E N -2.089 118.001 120.200 -0.184 0.000 2.112 53 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 53 E C 0.996 177.386 176.600 -0.351 0.000 0.979 53 E CA 1.026 57.296 56.400 -0.216 0.000 0.814 53 E CB -0.095 29.511 29.700 -0.157 0.000 0.762 53 E HN 0.803 nan 8.360 nan 0.000 0.460 54 Y N 0.296 120.312 120.300 -0.474 0.000 2.467 54 Y HA 0.131 4.681 4.550 -0.000 0.000 0.250 54 Y C 1.826 177.523 175.900 -0.340 0.000 1.155 54 Y CA -0.154 57.675 58.100 -0.451 0.000 1.249 54 Y CB 0.446 38.458 38.460 -0.747 0.000 1.146 54 Y HN 0.001 nan 8.280 nan 0.000 0.524 55 E N 0.954 121.047 120.200 -0.177 0.000 2.070 55 E HA -0.220 4.129 4.350 -0.000 0.000 0.197 55 E C -0.789 175.767 176.600 -0.074 0.000 1.004 55 E CA 1.768 58.095 56.400 -0.122 0.000 0.805 55 E CB -0.580 29.058 29.700 -0.103 0.000 0.744 55 E HN 0.304 nan 8.360 nan 0.000 0.451 56 P HA -0.186 nan 4.420 nan 0.000 0.214 56 P C 1.583 178.864 177.300 -0.032 0.000 1.163 56 P CA 1.007 64.076 63.100 -0.051 0.000 0.889 56 P CB -0.058 31.605 31.700 -0.061 0.000 0.790 57 V N -0.853 119.042 119.914 -0.031 0.000 2.515 57 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 57 V C 2.196 178.306 176.094 0.027 0.000 1.058 57 V CA 1.492 63.795 62.300 0.005 0.000 1.064 57 V CB -1.099 30.736 31.823 0.021 0.000 0.675 57 V HN -0.013 nan 8.190 nan 0.000 0.461 58 L N -0.715 120.519 121.223 0.019 0.000 2.017 58 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 58 L C 2.334 179.218 176.870 0.023 0.000 1.073 58 L CA 2.037 56.891 54.840 0.023 0.000 0.745 58 L CB -0.422 41.631 42.059 -0.011 0.000 0.894 58 L HN 0.269 nan 8.230 nan 0.000 0.432 59 I N -0.660 119.915 120.570 0.008 0.000 2.286 59 I HA -0.249 3.920 4.170 -0.000 0.000 0.248 59 I C 2.534 178.663 176.117 0.019 0.000 1.115 59 I CA 1.004 62.312 61.300 0.013 0.000 1.392 59 I CB -0.223 37.779 38.000 0.003 0.000 1.065 59 I HN 0.252 nan 8.210 nan 0.000 0.418 60 E N 0.374 120.585 120.200 0.017 0.000 2.107 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 60 E C 2.223 178.845 176.600 0.038 0.000 0.982 60 E CA 1.143 57.557 56.400 0.023 0.000 0.809 60 E CB -0.203 29.507 29.700 0.017 0.000 0.756 60 E HN 0.539 nan 8.360 nan 0.000 0.459 61 I N 0.456 121.054 120.570 0.047 0.000 2.333 61 I HA -0.187 3.983 4.170 -0.000 0.000 0.246 61 I C 2.034 178.197 176.117 0.077 0.000 1.106 61 I CA 0.587 61.929 61.300 0.071 0.000 1.411 61 I CB 0.094 38.137 38.000 0.072 0.000 1.082 61 I HN 0.029 nan 8.210 nan 0.000 0.420 62 L N 0.429 121.689 121.223 0.061 0.000 2.265 62 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 62 L C 2.450 179.346 176.870 0.044 0.000 1.117 62 L CA 0.973 55.847 54.840 0.057 0.000 0.782 62 L CB -0.707 41.382 42.059 0.050 0.000 0.914 62 L HN 0.316 nan 8.230 nan 0.000 0.441 63 V N -3.759 116.177 119.914 0.038 0.000 2.913 63 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 63 V C 1.970 178.082 176.094 0.030 0.000 1.098 63 V CA 1.280 63.596 62.300 0.028 0.000 1.121 63 V CB -0.351 31.485 31.823 0.022 0.000 0.714 63 V HN 0.388 nan 8.190 nan 0.000 0.487 64 E N 0.447 120.675 120.200 0.046 0.000 2.244 64 E HA 0.393 4.743 4.350 -0.000 0.000 0.196 64 E C 0.500 177.129 176.600 0.048 0.000 0.939 64 E CA 0.994 57.422 56.400 0.047 0.000 0.884 64 E CB 1.391 31.131 29.700 0.067 0.000 0.850 64 E HN 0.492 nan 8.360 nan 0.000 0.481 65 V N 0.629 120.589 119.914 0.078 0.000 3.000 65 V HA 0.309 4.429 4.120 -0.000 0.000 0.300 65 V C -1.037 175.119 176.094 0.103 0.000 1.251 65 V CA -0.384 61.967 62.300 0.085 0.000 0.972 65 V CB 1.945 33.843 31.823 0.124 0.000 1.065 65 V HN 0.069 nan 8.190 nan 0.000 0.431 66 M N 3.333 122.978 119.600 0.074 0.000 2.504 66 M HA 0.345 4.825 4.480 -0.000 0.000 0.370 66 M C -0.038 176.304 176.300 0.070 0.000 1.110 66 M CA -0.231 55.110 55.300 0.067 0.000 0.938 66 M CB 0.576 33.194 32.600 0.031 0.000 1.460 66 M HN 0.775 nan 8.290 nan 0.000 0.535 67 D N 1.791 122.250 120.400 0.099 0.000 2.382 67 D HA 0.076 4.715 4.640 -0.000 0.000 0.259 67 D C -1.699 174.672 176.300 0.117 0.000 1.224 67 D CA -1.290 52.768 54.000 0.097 0.000 0.894 67 D CB 1.314 42.177 40.800 0.105 0.000 1.127 67 D HN -0.048 nan 8.370 nan 0.000 0.487 68 P HA -0.175 nan 4.420 nan 0.000 0.214 68 P C 1.131 178.456 177.300 0.041 0.000 1.163 68 P CA 1.051 64.178 63.100 0.044 0.000 0.889 68 P CB 0.195 31.906 31.700 0.017 0.000 0.790 69 S N -1.558 114.175 115.700 0.055 0.000 2.368 69 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 69 S C 1.679 176.325 174.600 0.075 0.000 1.030 69 S CA 1.051 59.281 58.200 0.049 0.000 0.999 69 S CB -1.138 62.096 63.200 0.057 0.000 0.844 69 S HN 0.126 nan 8.310 nan 0.000 0.459 70 F N 2.243 122.196 119.950 0.004 0.000 2.146 70 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 70 F C 2.117 177.930 175.800 0.021 0.000 1.096 70 F CA 0.843 58.850 58.000 0.012 0.000 1.275 70 F CB -0.506 38.501 39.000 0.011 0.000 1.008 70 F HN -0.062 nan 8.300 nan 0.000 0.480 71 V N -0.264 119.655 119.914 0.008 0.000 2.287 71 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 71 V C 2.605 178.623 176.094 -0.126 0.000 1.053 71 V CA 2.068 64.329 62.300 -0.065 0.000 1.027 71 V CB -1.048 30.818 31.823 0.072 0.000 0.646 71 V HN 0.584 nan 8.190 nan 0.000 0.447 72 c N -0.616 117.937 118.600 -0.078 0.000 2.422 72 c HA -0.106 4.464 4.570 -0.000 0.000 0.279 72 c C 2.607 176.636 174.090 -0.102 0.000 1.305 72 c CA 0.929 57.209 56.329 -0.082 0.000 1.757 72 c CB -1.099 41.355 42.510 -0.094 0.000 1.962 72 c HN 0.624 nan 8.230 nan 0.000 0.499 73 L N 1.659 122.791 121.223 -0.153 0.000 2.005 73 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 73 L C 2.510 179.258 176.870 -0.203 0.000 1.072 73 L CA 2.036 56.781 54.840 -0.158 0.000 0.744 73 L CB -0.766 41.197 42.059 -0.159 0.000 0.895 73 L HN 0.239 nan 8.230 nan 0.000 0.433 74 K N -0.081 120.077 120.400 -0.403 0.000 2.097 74 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 74 K C 2.029 178.559 176.600 -0.117 0.000 1.049 74 K CA 2.004 58.085 56.287 -0.343 0.000 0.933 74 K CB -0.386 31.768 32.500 -0.577 0.000 0.717 74 K HN 0.668 nan 8.250 nan 0.000 0.442 75 I N -3.846 116.693 120.570 -0.051 0.000 3.111 75 I HA 0.192 4.361 4.170 -0.000 0.000 0.272 75 I C 1.072 177.311 176.117 0.204 0.000 1.268 75 I CA 0.834 62.195 61.300 0.102 0.000 1.467 75 I CB 0.091 38.200 38.000 0.181 0.000 1.087 75 I HN 0.304 nan 8.210 nan 0.000 0.467 76 G N 0.997 109.863 108.800 0.111 0.000 2.176 76 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.232 76 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.232 76 G C 1.085 176.091 174.900 0.175 0.000 0.986 76 G CA 0.326 45.511 45.100 0.141 0.000 0.643 76 G HN 0.683 nan 8.290 nan 0.000 0.522 77 A N -1.001 121.888 122.820 0.115 0.000 1.969 77 A HA 0.349 4.669 4.320 -0.000 0.000 0.218 77 A C 1.383 178.975 177.584 0.014 0.000 1.169 77 A CA 1.791 53.844 52.037 0.027 0.000 0.635 77 A CB -0.162 18.713 19.000 -0.209 0.000 0.810 77 A HN 1.112 nan 8.150 nan 0.000 0.445 78 c N 0.289 118.883 118.600 -0.010 0.000 2.507 78 c HA 0.632 5.202 4.570 -0.000 0.000 0.319 78 c C -1.994 172.095 174.090 -0.002 0.000 1.208 78 c CA -1.290 55.030 56.329 -0.015 0.000 1.619 78 c CB 1.693 44.179 42.510 -0.039 0.000 2.230 78 c HN 0.458 nan 8.230 nan 0.000 0.492 79 P HA 0.388 nan 4.420 nan 0.000 0.312 79 P C -0.467 176.844 177.300 0.019 0.000 1.308 79 P CA -0.043 63.060 63.100 0.005 0.000 0.743 79 P CB 0.828 32.530 31.700 0.004 0.000 1.364 80 S N 0.000 115.707 115.700 0.011 0.000 2.498 80 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 80 S CA 0.000 58.209 58.200 0.015 0.000 1.107 80 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517