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 2r0r_1_A DATA FIRST_RESID 3 DATA SEQUENCE GFcEVcEKLV GYLDRNLEKN STKQEILAAL EKGcSFLPDP YQKQcDQFVA DATA SEQUENCE EYEPVLIEIL VEVMDPSFVc LKIGAcP 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 3 G HA3 0.000 3.689 3.960 -0.452 0.000 0.000 3 G C 0.000 174.695 174.900 -0.341 0.000 0.000 3 G CA 0.000 44.914 45.100 -0.309 0.000 0.000 4 F N 1.081 120.994 119.950 -0.061 0.000 2.693 4 F HA 0.264 4.516 4.527 -0.458 0.000 0.303 4 F C 2.300 177.880 175.800 -0.366 0.000 1.097 4 F CA -0.124 57.750 58.000 -0.210 0.000 1.330 4 F CB -0.192 38.682 39.000 -0.210 0.000 1.067 4 F HN 0.455 nan 8.300 nan 0.000 0.565 5 c N 0.436 118.984 118.600 -0.086 0.000 2.413 5 c HA -0.220 4.079 4.570 -0.452 0.000 0.278 5 c C 2.866 176.872 174.090 -0.139 0.000 1.224 5 c CA 1.866 58.123 56.329 -0.121 0.000 1.732 5 c CB -0.808 41.664 42.510 -0.064 0.000 2.050 5 c HN 0.625 nan 8.230 nan 0.000 0.463 6 E N -0.643 119.514 120.200 -0.071 0.000 2.106 6 E HA -0.175 3.904 4.350 -0.452 0.000 0.192 6 E C 2.166 178.723 176.600 -0.072 0.000 0.984 6 E CA 1.365 57.745 56.400 -0.034 0.000 0.806 6 E CB -0.160 29.576 29.700 0.059 0.000 0.750 6 E HN 0.559 nan 8.360 nan 0.000 0.458 7 V N 0.409 120.289 119.914 -0.056 0.000 2.427 7 V HA -0.227 3.622 4.120 -0.452 0.000 0.248 7 V C 2.387 178.294 176.094 -0.311 0.000 1.051 7 V CA 1.837 64.080 62.300 -0.095 0.000 1.048 7 V CB -0.154 31.718 31.823 0.082 0.000 0.666 7 V HN 0.625 nan 8.190 nan 0.000 0.456 8 c N 0.539 118.774 118.600 -0.608 0.000 2.413 8 c HA -0.188 4.111 4.570 -0.452 0.000 0.276 8 c C 2.582 176.537 174.090 -0.225 0.000 1.236 8 c CA 1.944 57.850 56.329 -0.704 0.000 1.735 8 c CB -1.206 40.821 42.510 -0.805 0.000 2.031 8 c HN 0.725 nan 8.230 nan 0.000 0.474 9 E N 0.023 120.119 120.200 -0.173 0.000 2.077 9 E HA -0.215 3.864 4.350 -0.452 0.000 0.193 9 E C 2.268 178.829 176.600 -0.065 0.000 0.989 9 E CA 1.223 57.573 56.400 -0.084 0.000 0.800 9 E CB -0.175 29.482 29.700 -0.071 0.000 0.746 9 E HN 0.639 nan 8.360 nan 0.000 0.452 10 K N 0.453 120.785 120.400 -0.113 0.000 2.057 10 K HA -0.156 3.893 4.320 -0.452 0.000 0.207 10 K C 2.202 178.788 176.600 -0.023 0.000 1.049 10 K CA 0.813 57.029 56.287 -0.118 0.000 0.931 10 K CB -0.093 32.234 32.500 -0.288 0.000 0.714 10 K HN 0.023 nan 8.250 nan 0.000 0.440 11 L N 0.408 121.630 121.223 -0.001 0.000 2.072 11 L HA -0.102 3.967 4.340 -0.452 0.000 0.205 11 L C 1.853 178.832 176.870 0.182 0.000 1.079 11 L CA 1.369 56.276 54.840 0.111 0.000 0.752 11 L CB -0.179 41.970 42.059 0.150 0.000 0.906 11 L HN -0.122 nan 8.230 nan 0.000 0.436 12 V N 0.383 120.371 119.914 0.123 0.000 2.515 12 V HA -0.157 3.692 4.120 -0.452 0.000 0.250 12 V C 2.642 178.783 176.094 0.079 0.000 1.058 12 V CA 1.581 63.947 62.300 0.110 0.000 1.064 12 V CB -1.665 30.212 31.823 0.089 0.000 0.675 12 V HN 0.634 nan 8.190 nan 0.000 0.461 13 G N -0.909 107.928 108.800 0.062 0.000 2.440 13 G HA2 -0.348 3.341 3.960 -0.452 0.000 0.218 13 G HA3 -0.348 3.341 3.960 -0.452 0.000 0.218 13 G C 1.529 176.462 174.900 0.056 0.000 1.154 13 G CA 1.220 46.345 45.100 0.041 0.000 0.767 13 G HN 0.619 nan 8.290 nan 0.000 0.552 14 Y N 1.040 121.334 120.300 -0.009 0.000 2.145 14 Y HA -0.002 4.274 4.550 -0.457 0.000 0.286 14 Y C 2.506 178.403 175.900 -0.006 0.000 1.145 14 Y CA 1.374 59.470 58.100 -0.008 0.000 1.148 14 Y CB -0.243 38.230 38.460 0.022 0.000 0.981 14 Y HN 0.105 nan 8.280 nan 0.000 0.507 15 L N 0.145 121.332 121.223 -0.061 0.000 2.046 15 L HA -0.199 3.870 4.340 -0.452 0.000 0.208 15 L C 2.248 179.016 176.870 -0.169 0.000 1.077 15 L CA 1.745 56.494 54.840 -0.152 0.000 0.747 15 L CB -0.679 41.417 42.059 0.063 0.000 0.896 15 L HN 0.255 nan 8.230 nan 0.000 0.432 16 D N -0.018 120.330 120.400 -0.087 0.000 2.117 16 D HA -0.215 4.154 4.640 -0.452 0.000 0.197 16 D C 2.352 178.585 176.300 -0.111 0.000 0.987 16 D CA 1.154 55.112 54.000 -0.070 0.000 0.829 16 D CB 0.034 40.818 40.800 -0.026 0.000 0.961 16 D HN -0.056 nan 8.370 nan 0.000 0.460 17 R N -0.027 120.385 120.500 -0.146 0.000 2.148 17 R HA 0.063 4.133 4.340 -0.452 0.000 0.223 17 R C 0.803 176.978 176.300 -0.208 0.000 1.088 17 R CA 0.742 56.754 56.100 -0.148 0.000 0.985 17 R CB -0.086 30.144 30.300 -0.117 0.000 0.880 17 R HN 0.308 nan 8.270 nan 0.000 0.451 18 N N -0.419 118.074 118.700 -0.345 0.000 2.184 18 N HA 0.116 4.585 4.740 -0.452 0.000 0.206 18 N C 0.158 175.504 175.510 -0.274 0.000 1.151 18 N CA 0.018 52.842 53.050 -0.376 0.000 0.878 18 N CB 1.235 39.328 38.487 -0.655 0.000 1.014 18 N HN 0.087 nan 8.380 nan 0.000 0.512 19 L N 0.881 121.975 121.223 -0.214 0.000 2.331 19 L HA 0.373 4.443 4.340 -0.452 0.000 0.268 19 L C 0.374 177.192 176.870 -0.085 0.000 1.015 19 L CA -0.679 54.087 54.840 -0.123 0.000 0.807 19 L CB 1.714 43.719 42.059 -0.090 0.000 1.293 19 L HN -0.112 nan 8.230 nan 0.000 0.451 20 E N 0.171 120.337 120.200 -0.056 0.000 2.250 20 E HA 0.182 4.261 4.350 -0.452 0.000 0.265 20 E C 0.021 176.602 176.600 -0.031 0.000 1.033 20 E CA -0.815 55.559 56.400 -0.042 0.000 0.888 20 E CB 1.195 30.875 29.700 -0.034 0.000 1.151 20 E HN 0.344 nan 8.360 nan 0.000 0.412 21 K N 0.779 121.163 120.400 -0.026 0.000 2.147 21 K HA -0.058 3.991 4.320 -0.452 0.000 0.205 21 K C 0.304 176.896 176.600 -0.013 0.000 1.049 21 K CA 1.061 57.336 56.287 -0.020 0.000 0.936 21 K CB -0.109 32.379 32.500 -0.020 0.000 0.722 21 K HN 0.307 nan 8.250 nan 0.000 0.446 22 N N 1.222 119.915 118.700 -0.012 0.000 2.644 22 N HA 0.110 4.579 4.740 -0.452 0.000 0.313 22 N C -0.977 174.530 175.510 -0.006 0.000 1.863 22 N CA -0.038 53.008 53.050 -0.007 0.000 0.918 22 N CB 1.042 39.525 38.487 -0.007 0.000 1.320 22 N HN -0.086 nan 8.380 nan 0.000 0.490 23 S N 0.685 116.382 115.700 -0.006 0.000 2.576 23 S HA 0.191 4.390 4.470 -0.452 0.000 0.276 23 S C 1.019 175.620 174.600 0.003 0.000 1.339 23 S CA -0.367 57.831 58.200 -0.003 0.000 1.039 23 S CB 0.846 64.043 63.200 -0.005 0.000 0.902 23 S HN 0.476 nan 8.310 nan 0.000 0.516 24 T N 0.677 115.233 114.554 0.004 0.000 2.898 24 T HA 0.267 4.346 4.350 -0.452 0.000 0.301 24 T C 1.108 175.814 174.700 0.010 0.000 1.049 24 T CA -0.617 61.487 62.100 0.007 0.000 1.095 24 T CB 0.437 69.309 68.868 0.006 0.000 0.976 24 T HN 0.561 nan 8.240 nan 0.000 0.539 25 K N 0.509 120.915 120.400 0.011 0.000 2.089 25 K HA -0.212 3.837 4.320 -0.452 0.000 0.210 25 K C 2.555 179.162 176.600 0.012 0.000 1.048 25 K CA 1.556 57.851 56.287 0.012 0.000 0.926 25 K CB -0.163 32.343 32.500 0.010 0.000 0.714 25 K HN 0.518 nan 8.250 nan 0.000 0.448 26 Q N 1.004 120.810 119.800 0.011 0.000 2.061 26 Q HA -0.194 3.875 4.340 -0.452 0.000 0.204 26 Q C 1.889 177.899 176.000 0.017 0.000 0.984 26 Q CA 1.685 57.495 55.803 0.012 0.000 0.846 26 Q CB -0.114 28.630 28.738 0.010 0.000 0.902 26 Q HN 0.468 nan 8.270 nan 0.000 0.421 27 E N -0.165 120.045 120.200 0.016 0.000 2.106 27 E HA -0.106 3.973 4.350 -0.452 0.000 0.192 27 E C 2.032 178.649 176.600 0.027 0.000 0.984 27 E CA 0.492 56.904 56.400 0.020 0.000 0.806 27 E CB 0.023 29.730 29.700 0.012 0.000 0.750 27 E HN 0.263 nan 8.360 nan 0.000 0.458 28 I N 0.982 121.566 120.570 0.024 0.000 2.226 28 I HA -0.224 3.675 4.170 -0.452 0.000 0.245 28 I C 2.498 178.639 176.117 0.040 0.000 1.100 28 I CA 0.878 62.197 61.300 0.032 0.000 1.374 28 I CB -0.924 37.092 38.000 0.027 0.000 1.057 28 I HN 0.201 nan 8.210 nan 0.000 0.413 29 L N 1.738 122.978 121.223 0.029 0.000 1.994 29 L HA -0.125 3.944 4.340 -0.452 0.000 0.208 29 L C 2.638 179.530 176.870 0.037 0.000 1.071 29 L CA 2.329 57.184 54.840 0.025 0.000 0.745 29 L CB -0.964 41.103 42.059 0.014 0.000 0.892 29 L HN 0.180 nan 8.230 nan 0.000 0.431 30 A N -0.495 122.349 122.820 0.041 0.000 1.908 30 A HA -0.120 3.929 4.320 -0.452 0.000 0.218 30 A C 2.438 180.073 177.584 0.085 0.000 1.181 30 A CA 2.070 54.138 52.037 0.052 0.000 0.627 30 A CB -1.239 17.789 19.000 0.046 0.000 0.818 30 A HN 0.622 nan 8.150 nan 0.000 0.445 31 A N -0.732 122.148 122.820 0.100 0.000 1.898 31 A HA 0.014 4.063 4.320 -0.452 0.000 0.216 31 A C 2.114 179.818 177.584 0.201 0.000 1.181 31 A CA 1.630 53.767 52.037 0.168 0.000 0.620 31 A CB -0.631 18.449 19.000 0.134 0.000 0.819 31 A HN 0.606 nan 8.150 nan 0.000 0.442 32 L N 0.307 121.611 121.223 0.134 0.000 2.042 32 L HA -0.152 3.917 4.340 -0.452 0.000 0.210 32 L C 1.961 178.875 176.870 0.075 0.000 1.076 32 L CA 2.220 57.126 54.840 0.110 0.000 0.749 32 L CB -0.512 41.583 42.059 0.059 0.000 0.893 32 L HN 0.508 nan 8.230 nan 0.000 0.432 33 E N -1.403 118.831 120.200 0.056 0.000 2.502 33 E HA -0.127 3.952 4.350 -0.452 0.000 0.194 33 E C 1.254 177.872 176.600 0.030 0.000 1.062 33 E CA 0.143 56.560 56.400 0.029 0.000 0.867 33 E CB 0.244 29.954 29.700 0.018 0.000 0.888 33 E HN 0.183 nan 8.360 nan 0.000 0.510 34 K N -0.742 119.699 120.400 0.068 0.000 2.450 34 K HA 0.124 4.173 4.320 -0.452 0.000 0.206 34 K C 1.492 178.115 176.600 0.039 0.000 1.148 34 K CA 0.229 56.553 56.287 0.061 0.000 1.014 34 K CB 0.552 33.137 32.500 0.142 0.000 0.966 34 K HN 0.109 nan 8.250 nan 0.000 0.566 35 G N -0.047 108.782 108.800 0.050 0.000 2.422 35 G HA2 -0.209 3.480 3.960 -0.452 0.000 0.218 35 G HA3 -0.209 3.480 3.960 -0.452 0.000 0.218 35 G C 1.495 176.233 174.900 -0.270 0.000 1.140 35 G CA 0.992 45.972 45.100 -0.200 0.000 0.775 35 G HN 0.348 nan 8.290 nan 0.000 0.545 36 c N 1.493 120.017 118.600 -0.126 0.000 2.411 36 c HA -0.063 4.236 4.570 -0.452 0.000 0.279 36 c C 3.415 177.409 174.090 -0.160 0.000 1.288 36 c CA 1.427 57.699 56.329 -0.094 0.000 1.764 36 c CB -0.845 41.648 42.510 -0.028 0.000 1.974 36 c HN 0.604 nan 8.230 nan 0.000 0.498 37 S N 0.186 115.713 115.700 -0.287 0.000 2.474 37 S HA -0.061 4.139 4.470 -0.452 0.000 0.235 37 S C 1.213 175.488 174.600 -0.541 0.000 0.997 37 S CA 1.224 59.167 58.200 -0.428 0.000 0.949 37 S CB -0.647 62.214 63.200 -0.565 0.000 0.766 37 S HN 0.570 nan 8.310 nan 0.000 0.517 38 F N 0.679 120.497 119.950 -0.219 0.000 2.746 38 F HA 0.488 4.742 4.527 -0.455 0.000 0.297 38 F C 0.632 176.339 175.800 -0.155 0.000 1.113 38 F CA -0.871 57.006 58.000 -0.204 0.000 1.367 38 F CB -0.339 38.467 39.000 -0.324 0.000 1.111 38 F HN 0.100 nan 8.300 nan 0.000 0.590 39 L N 1.260 122.463 121.223 -0.033 0.000 2.467 39 L HA 0.187 4.256 4.340 -0.452 0.000 0.270 39 L C -1.838 175.050 176.870 0.030 0.000 1.205 39 L CA -1.621 53.201 54.840 -0.031 0.000 0.828 39 L CB -0.619 41.403 42.059 -0.061 0.000 1.101 39 L HN -0.196 nan 8.230 nan 0.000 0.479 40 P HA -0.016 nan 4.420 nan 0.000 0.264 40 P C -0.057 177.351 177.300 0.181 0.000 1.179 40 P CA 0.097 63.279 63.100 0.136 0.000 0.763 40 P CB 0.414 32.238 31.700 0.206 0.000 0.806 41 D N 3.700 124.163 120.400 0.104 0.000 2.149 41 D HA -0.192 4.177 4.640 -0.452 0.000 0.194 41 D C -0.758 175.579 176.300 0.063 0.000 1.001 41 D CA 1.887 55.925 54.000 0.063 0.000 0.849 41 D CB -1.731 39.087 40.800 0.030 0.000 0.939 41 D HN 0.498 nan 8.370 nan 0.000 0.449 42 P HA -0.107 nan 4.420 nan 0.000 0.231 42 P C 0.395 177.590 177.300 -0.175 0.000 1.158 42 P CA 0.962 64.012 63.100 -0.083 0.000 0.763 42 P CB -0.052 31.552 31.700 -0.161 0.000 0.805 43 Y N -0.684 119.617 120.300 0.002 0.000 2.478 43 Y HA -0.010 4.269 4.550 -0.452 0.000 0.261 43 Y C 2.563 178.472 175.900 0.015 0.000 1.127 43 Y CA 0.141 58.248 58.100 0.010 0.000 1.288 43 Y CB -0.442 38.021 38.460 0.005 0.000 1.084 43 Y HN -0.022 nan 8.280 nan 0.000 0.530 44 Q N 0.965 120.840 119.800 0.125 0.000 2.084 44 Q HA -0.213 3.856 4.340 -0.452 0.000 0.202 44 Q C 1.669 177.705 176.000 0.061 0.000 0.978 44 Q CA 1.996 57.840 55.803 0.069 0.000 0.844 44 Q CB -0.069 28.680 28.738 0.018 0.000 0.898 44 Q HN 0.024 nan 8.270 nan 0.000 0.426 45 K N 0.363 120.794 120.400 0.053 0.000 2.031 45 K HA -0.093 3.956 4.320 -0.452 0.000 0.205 45 K C 2.111 178.772 176.600 0.102 0.000 1.049 45 K CA 1.587 57.908 56.287 0.057 0.000 0.939 45 K CB -0.286 32.236 32.500 0.037 0.000 0.717 45 K HN 0.506 nan 8.250 nan 0.000 0.438 46 Q N -0.105 119.769 119.800 0.124 0.000 2.112 46 Q HA -0.253 3.816 4.340 -0.452 0.000 0.206 46 Q C 2.182 178.334 176.000 0.253 0.000 0.987 46 Q CA 1.995 57.927 55.803 0.214 0.000 0.858 46 Q CB -0.360 28.488 28.738 0.183 0.000 0.905 46 Q HN 0.456 nan 8.270 nan 0.000 0.420 47 c N 0.884 119.604 118.600 0.199 0.000 2.436 47 c HA -0.149 4.150 4.570 -0.452 0.000 0.277 47 c C 2.082 176.261 174.090 0.148 0.000 1.241 47 c CA 1.297 57.743 56.329 0.194 0.000 1.721 47 c CB -0.997 41.599 42.510 0.142 0.000 2.043 47 c HN 0.644 nan 8.230 nan 0.000 0.472 48 D N -0.210 120.244 120.400 0.089 0.000 2.123 48 D HA -0.205 4.164 4.640 -0.452 0.000 0.196 48 D C 2.125 178.441 176.300 0.027 0.000 0.992 48 D CA 1.508 55.533 54.000 0.041 0.000 0.833 48 D CB -0.716 40.101 40.800 0.027 0.000 0.954 48 D HN 0.724 nan 8.370 nan 0.000 0.455 49 Q N -0.610 119.232 119.800 0.070 0.000 2.050 49 Q HA -0.176 3.893 4.340 -0.452 0.000 0.202 49 Q C 2.179 178.115 176.000 -0.106 0.000 0.980 49 Q CA 0.939 56.777 55.803 0.059 0.000 0.840 49 Q CB -0.240 28.623 28.738 0.208 0.000 0.898 49 Q HN 0.243 nan 8.270 nan 0.000 0.424 50 F N 0.636 120.354 119.950 -0.386 0.000 2.065 50 F HA -0.237 3.995 4.527 -0.491 0.000 0.298 50 F C 1.927 177.577 175.800 -0.250 0.000 1.112 50 F CA 1.590 59.164 58.000 -0.711 0.000 1.212 50 F CB -0.685 37.962 39.000 -0.588 0.000 0.975 50 F HN -0.082 nan 8.300 nan 0.000 0.476 51 V N 0.692 120.376 119.914 -0.384 0.000 2.469 51 V HA -0.310 3.539 4.120 -0.452 0.000 0.251 51 V C 2.731 178.676 176.094 -0.248 0.000 1.064 51 V CA 1.763 63.845 62.300 -0.364 0.000 1.066 51 V CB -1.642 30.105 31.823 -0.127 0.000 0.667 51 V HN 0.553 nan 8.190 nan 0.000 0.461 52 A N -0.314 122.405 122.820 -0.168 0.000 1.872 52 A HA -0.190 3.859 4.320 -0.452 0.000 0.214 52 A C 2.136 179.635 177.584 -0.142 0.000 1.187 52 A CA 1.692 53.660 52.037 -0.116 0.000 0.614 52 A CB -0.478 18.484 19.000 -0.063 0.000 0.826 52 A HN 0.500 nan 8.150 nan 0.000 0.442 53 E N -1.710 118.393 120.200 -0.162 0.000 2.204 53 E HA -0.117 3.962 4.350 -0.452 0.000 0.194 53 E C 0.807 177.187 176.600 -0.367 0.000 0.989 53 E CA 1.207 57.483 56.400 -0.207 0.000 0.824 53 E CB -0.171 29.447 29.700 -0.138 0.000 0.756 53 E HN 0.791 nan 8.360 nan 0.000 0.477 54 Y N -1.019 119.036 120.300 -0.409 0.000 2.527 54 Y HA 0.251 4.525 4.550 -0.461 0.000 0.247 54 Y C 1.542 177.246 175.900 -0.326 0.000 1.138 54 Y CA -0.365 57.488 58.100 -0.412 0.000 1.228 54 Y CB 0.531 38.557 38.460 -0.723 0.000 1.252 54 Y HN -0.039 nan 8.280 nan 0.000 0.531 55 E N 0.971 121.075 120.200 -0.161 0.000 2.086 55 E HA -0.247 3.832 4.350 -0.452 0.000 0.205 55 E C -0.779 175.780 176.600 -0.069 0.000 1.027 55 E CA 2.120 58.453 56.400 -0.113 0.000 0.830 55 E CB -0.830 28.814 29.700 -0.093 0.000 0.751 55 E HN 0.337 nan 8.360 nan 0.000 0.456 56 P HA -0.178 nan 4.420 nan 0.000 0.215 56 P C 1.606 178.890 177.300 -0.027 0.000 1.157 56 P CA 0.999 64.071 63.100 -0.047 0.000 0.874 56 P CB -0.017 31.648 31.700 -0.059 0.000 0.790 57 V N -1.054 118.845 119.914 -0.024 0.000 2.548 57 V HA -0.149 3.700 4.120 -0.452 0.000 0.249 57 V C 2.220 178.334 176.094 0.034 0.000 1.055 57 V CA 1.290 63.598 62.300 0.013 0.000 1.065 57 V CB -0.994 30.849 31.823 0.033 0.000 0.681 57 V HN -0.013 nan 8.190 nan 0.000 0.462 58 L N -0.694 120.542 121.223 0.021 0.000 2.017 58 L HA -0.174 3.895 4.340 -0.452 0.000 0.208 58 L C 2.328 179.212 176.870 0.023 0.000 1.073 58 L CA 2.035 56.886 54.840 0.019 0.000 0.745 58 L CB -0.396 41.641 42.059 -0.036 0.000 0.894 58 L HN 0.269 nan 8.230 nan 0.000 0.432 59 I N -0.639 119.936 120.570 0.009 0.000 2.226 59 I HA -0.257 3.642 4.170 -0.452 0.000 0.245 59 I C 2.526 178.657 176.117 0.023 0.000 1.100 59 I CA 0.971 62.280 61.300 0.015 0.000 1.374 59 I CB -0.290 37.713 38.000 0.005 0.000 1.057 59 I HN 0.252 nan 8.210 nan 0.000 0.413 60 E N 0.418 120.630 120.200 0.021 0.000 2.160 60 E HA -0.205 3.874 4.350 -0.452 0.000 0.195 60 E C 2.132 178.758 176.600 0.043 0.000 0.991 60 E CA 1.247 57.663 56.400 0.027 0.000 0.810 60 E CB -0.181 29.532 29.700 0.021 0.000 0.742 60 E HN 0.559 nan 8.360 nan 0.000 0.466 61 I N -0.099 120.503 120.570 0.053 0.000 2.731 61 I HA -0.108 3.791 4.170 -0.452 0.000 0.260 61 I C 1.903 178.073 176.117 0.087 0.000 1.138 61 I CA 0.318 61.667 61.300 0.080 0.000 1.461 61 I CB 0.129 38.179 38.000 0.083 0.000 1.128 61 I HN 0.039 nan 8.210 nan 0.000 0.438 62 L N 0.653 121.918 121.223 0.069 0.000 2.265 62 L HA -0.165 3.904 4.340 -0.452 0.000 0.215 62 L C 2.467 179.367 176.870 0.050 0.000 1.117 62 L CA 0.935 55.814 54.840 0.065 0.000 0.782 62 L CB -0.633 41.459 42.059 0.056 0.000 0.914 62 L HN 0.237 nan 8.230 nan 0.000 0.441 63 V N -2.944 116.995 119.914 0.043 0.000 2.490 63 V HA -0.209 3.640 4.120 -0.452 0.000 0.250 63 V C 1.964 178.078 176.094 0.033 0.000 1.061 63 V CA 1.570 63.889 62.300 0.032 0.000 1.064 63 V CB -0.698 31.141 31.823 0.025 0.000 0.670 63 V HN 0.480 nan 8.190 nan 0.000 0.461 64 E N 0.233 120.462 120.200 0.048 0.000 2.075 64 E HA 0.284 4.363 4.350 -0.452 0.000 0.190 64 E C 0.523 177.147 176.600 0.040 0.000 0.969 64 E CA 1.050 57.477 56.400 0.045 0.000 0.815 64 E CB 0.739 30.480 29.700 0.067 0.000 0.776 64 E HN 0.435 nan 8.360 nan 0.000 0.457 65 V N 0.352 120.309 119.914 0.073 0.000 2.969 65 V HA 0.259 4.108 4.120 -0.452 0.000 0.304 65 V C -1.074 175.081 176.094 0.103 0.000 1.192 65 V CA -0.510 61.835 62.300 0.076 0.000 0.962 65 V CB 1.954 33.830 31.823 0.089 0.000 1.045 65 V HN 0.137 nan 8.190 nan 0.000 0.428 66 M N 3.335 122.979 119.600 0.073 0.000 2.502 66 M HA 0.304 4.513 4.480 -0.452 0.000 0.351 66 M C -0.069 176.274 176.300 0.071 0.000 1.118 66 M CA -0.214 55.127 55.300 0.068 0.000 0.952 66 M CB 0.431 33.050 32.600 0.031 0.000 1.424 66 M HN 0.836 nan 8.290 nan 0.000 0.529 67 D N 1.686 122.145 120.400 0.099 0.000 2.382 67 D HA 0.073 4.442 4.640 -0.452 0.000 0.259 67 D C -1.709 174.662 176.300 0.118 0.000 1.224 67 D CA -1.302 52.757 54.000 0.099 0.000 0.894 67 D CB 1.299 42.163 40.800 0.107 0.000 1.127 67 D HN -0.027 nan 8.370 nan 0.000 0.487 68 P HA -0.185 nan 4.420 nan 0.000 0.216 68 P C 1.064 178.393 177.300 0.048 0.000 1.157 68 P CA 1.114 64.245 63.100 0.051 0.000 0.880 68 P CB 0.207 31.922 31.700 0.025 0.000 0.791 69 S N -1.458 114.281 115.700 0.065 0.000 2.345 69 S HA -0.141 4.058 4.470 -0.452 0.000 0.220 69 S C 1.672 176.323 174.600 0.085 0.000 1.031 69 S CA 1.001 59.237 58.200 0.060 0.000 0.996 69 S CB -1.230 62.011 63.200 0.068 0.000 0.882 69 S HN 0.110 nan 8.310 nan 0.000 0.445 70 F N 2.715 122.671 119.950 0.010 0.000 2.075 70 F HA -0.141 4.424 4.527 0.064 0.000 0.297 70 F C 2.223 178.039 175.800 0.027 0.000 1.113 70 F CA 1.138 59.148 58.000 0.017 0.000 1.218 70 F CB -0.789 38.220 39.000 0.015 0.000 0.984 70 F HN -0.056 nan 8.300 nan 0.000 0.472 71 V N -0.050 119.870 119.914 0.010 0.000 2.252 71 V HA -0.421 3.428 4.120 -0.452 0.000 0.249 71 V C 2.656 178.678 176.094 -0.120 0.000 1.056 71 V CA 2.178 64.440 62.300 -0.064 0.000 1.022 71 V CB -1.148 30.723 31.823 0.080 0.000 0.641 71 V HN 0.628 nan 8.190 nan 0.000 0.445 72 c N -0.695 117.866 118.600 -0.064 0.000 2.422 72 c HA -0.101 4.198 4.570 -0.452 0.000 0.279 72 c C 2.596 176.633 174.090 -0.089 0.000 1.305 72 c CA 0.948 57.238 56.329 -0.065 0.000 1.757 72 c CB -1.168 41.294 42.510 -0.079 0.000 1.962 72 c HN 0.637 nan 8.230 nan 0.000 0.499 73 L N 1.676 122.813 121.223 -0.143 0.000 2.005 73 L HA -0.069 4.000 4.340 -0.452 0.000 0.207 73 L C 2.507 179.265 176.870 -0.187 0.000 1.072 73 L CA 2.075 56.828 54.840 -0.145 0.000 0.744 73 L CB -0.698 41.273 42.059 -0.148 0.000 0.895 73 L HN 0.099 nan 8.230 nan 0.000 0.433 74 K N 0.605 120.777 120.400 -0.381 0.000 2.063 74 K HA -0.164 3.886 4.320 -0.452 0.000 0.208 74 K C 1.892 178.420 176.600 -0.119 0.000 1.048 74 K CA 2.303 58.377 56.287 -0.355 0.000 0.928 74 K CB -0.761 31.348 32.500 -0.653 0.000 0.713 74 K HN 0.669 nan 8.250 nan 0.000 0.442 75 I N -3.623 116.917 120.570 -0.049 0.000 3.564 75 I HA 0.269 4.168 4.170 -0.452 0.000 0.294 75 I C 1.079 177.315 176.117 0.197 0.000 1.289 75 I CA 0.643 62.005 61.300 0.104 0.000 1.325 75 I CB -0.334 37.774 38.000 0.180 0.000 1.039 75 I HN 0.260 nan 8.210 nan 0.000 0.474 76 G N 1.204 110.063 108.800 0.100 0.000 2.162 76 G HA2 -0.358 3.331 3.960 -0.452 0.000 0.260 76 G HA3 -0.358 3.331 3.960 -0.452 0.000 0.260 76 G C 1.085 176.081 174.900 0.160 0.000 0.976 76 G CA 0.497 45.672 45.100 0.126 0.000 0.655 76 G HN 0.708 nan 8.290 nan 0.000 0.533 77 A N -0.958 121.928 122.820 0.109 0.000 1.930 77 A HA 0.261 4.310 4.320 -0.452 0.000 0.217 77 A C 1.521 179.106 177.584 0.002 0.000 1.175 77 A CA 1.737 53.792 52.037 0.029 0.000 0.627 77 A CB -0.173 18.729 19.000 -0.164 0.000 0.815 77 A HN 1.085 nan 8.150 nan 0.000 0.443 78 c N 1.517 120.104 118.600 -0.021 0.000 2.255 78 c HA 0.630 4.929 4.570 -0.452 0.000 0.326 78 c C -2.031 172.058 174.090 -0.002 0.000 1.258 78 c CA -1.265 55.050 56.329 -0.022 0.000 1.676 78 c CB 0.501 42.988 42.510 -0.039 0.000 2.314 78 c HN 0.495 nan 8.230 nan 0.000 0.509 79 P HA 0.000 nan 4.420 nan 0.000 0.000 79 P CA 0.000 63.107 63.100 0.012 0.000 0.000 79 P CB 0.000 31.712 31.700 0.021 0.000 0.000