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 1w2e_1_B DATA FIRST_RESID 6 DATA SEQUENCE TLTVQILDKE YCINCPDDER ANLESAARYL DGKXREIRSS GKVIGADRVA DATA SEQUENCE VXAALNITHD LLHRKERLDQ ESSSTRERVR ELLDRVDRAL AN 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.712 174.700 0.020 0.000 1.109 6 T CA 0.000 62.110 62.100 0.017 0.000 1.349 6 T CB 0.000 68.878 68.868 0.017 0.000 0.612 7 L N 1.653 122.892 121.223 0.026 0.000 2.354 7 L HA 0.810 5.149 4.340 -0.002 0.000 0.269 7 L C -0.759 176.136 176.870 0.041 0.000 1.005 7 L CA -0.677 54.181 54.840 0.030 0.000 0.819 7 L CB 2.366 44.442 42.059 0.029 0.000 1.311 7 L HN 1.015 nan 8.230 nan 0.000 0.423 8 T N 3.415 117.993 114.554 0.041 0.000 2.815 8 T HA 0.481 4.830 4.350 -0.002 0.000 0.289 8 T C -0.496 174.241 174.700 0.061 0.000 1.000 8 T CA -0.353 61.777 62.100 0.050 0.000 0.958 8 T CB 1.293 70.179 68.868 0.030 0.000 0.944 8 T HN 0.416 nan 8.240 nan 0.000 0.442 9 V N 2.162 122.135 119.914 0.098 0.000 2.881 9 V HA 0.818 4.937 4.120 -0.002 0.000 0.316 9 V C -0.660 175.523 176.094 0.148 0.000 1.070 9 V CA -1.202 61.162 62.300 0.107 0.000 0.976 9 V CB 1.978 33.862 31.823 0.101 0.000 1.038 9 V HN 0.618 nan 8.190 nan 0.000 0.446 10 Q N 1.999 121.870 119.800 0.117 0.000 2.372 10 Q HA 0.689 5.028 4.340 -0.002 0.000 0.259 10 Q C -1.259 174.825 176.000 0.140 0.000 0.993 10 Q CA -0.173 55.702 55.803 0.119 0.000 0.854 10 Q CB 1.129 29.906 28.738 0.064 0.000 1.231 10 Q HN 0.833 nan 8.270 nan 0.000 0.462 11 I N 4.908 125.614 120.570 0.227 0.000 2.448 11 I HA 0.245 4.414 4.170 -0.002 0.000 0.281 11 I C -0.438 175.782 176.117 0.173 0.000 1.027 11 I CA -0.897 60.507 61.300 0.173 0.000 1.111 11 I CB 1.684 39.742 38.000 0.097 0.000 1.236 11 I HN 0.615 nan 8.210 nan 0.000 0.452 12 L N 6.787 128.063 121.223 0.088 0.000 3.713 12 L HA -0.252 4.087 4.340 -0.002 0.000 0.499 12 L C -0.313 176.598 176.870 0.069 0.000 1.281 12 L CA 1.069 55.947 54.840 0.063 0.000 0.796 12 L CB -1.539 40.554 42.059 0.056 0.000 1.535 12 L HN 0.964 nan 8.230 nan 0.000 0.851 13 D N -0.178 120.255 120.400 0.055 0.000 2.800 13 D HA -0.191 4.449 4.640 -0.002 0.000 0.232 13 D C 0.159 176.470 176.300 0.019 0.000 1.137 13 D CA 1.584 55.603 54.000 0.032 0.000 0.718 13 D CB -0.339 40.472 40.800 0.019 0.000 1.084 13 D HN 0.632 nan 8.370 nan 0.000 0.432 14 K N -0.052 120.369 120.400 0.034 0.000 2.542 14 K HA 0.374 4.693 4.320 -0.002 0.000 0.259 14 K C -0.731 175.781 176.600 -0.146 0.000 0.932 14 K CA -0.743 55.496 56.287 -0.082 0.000 0.820 14 K CB 2.320 34.757 32.500 -0.105 0.000 1.345 14 K HN -0.040 nan 8.250 nan 0.000 0.432 15 E N 1.593 121.619 120.200 -0.291 0.000 2.216 15 E HA 0.315 4.664 4.350 -0.002 0.000 0.279 15 E C -1.279 175.027 176.600 -0.490 0.000 0.997 15 E CA -0.563 55.702 56.400 -0.225 0.000 0.817 15 E CB 1.077 30.708 29.700 -0.116 0.000 1.096 15 E HN 0.308 nan 8.360 nan 0.000 0.393 16 Y N 0.561 120.866 120.300 0.008 0.000 2.425 16 Y HA 0.334 4.883 4.550 -0.001 0.000 0.344 16 Y C -0.426 175.479 175.900 0.008 0.000 0.969 16 Y CA -0.992 57.113 58.100 0.008 0.000 1.052 16 Y CB 1.630 40.096 38.460 0.010 0.000 1.215 16 Y HN 0.446 nan 8.280 nan 0.000 0.451 17 C N 6.409 125.783 119.300 0.123 0.000 2.322 17 C HA 0.774 5.233 4.460 -0.002 0.000 0.324 17 C C -0.531 174.505 174.990 0.077 0.000 1.249 17 C CA -0.741 58.323 59.018 0.075 0.000 1.453 17 C CB -1.221 26.539 27.740 0.034 0.000 2.145 17 C HN 0.883 nan 8.230 nan 0.000 0.466 18 I N 5.970 126.580 120.570 0.066 0.000 2.646 18 I HA 0.463 4.632 4.170 -0.002 0.000 0.299 18 I C -0.524 175.612 176.117 0.032 0.000 1.036 18 I CA -0.402 60.928 61.300 0.049 0.000 1.074 18 I CB 1.569 39.596 38.000 0.045 0.000 1.258 18 I HN 0.620 nan 8.210 nan 0.000 0.430 19 N N 6.851 125.565 118.700 0.025 0.000 2.663 19 N HA 0.167 4.906 4.740 -0.002 0.000 0.250 19 N C -0.761 174.757 175.510 0.014 0.000 1.129 19 N CA -0.170 52.890 53.050 0.018 0.000 0.995 19 N CB 0.300 38.796 38.487 0.015 0.000 1.324 19 N HN 0.513 nan 8.380 nan 0.000 0.512 20 C N 1.954 121.262 119.300 0.014 0.000 2.303 20 C HA 0.563 5.022 4.460 -0.002 0.000 0.326 20 C C -2.134 172.860 174.990 0.008 0.000 1.285 20 C CA -2.273 56.751 59.018 0.010 0.000 1.675 20 C CB 1.460 29.206 27.740 0.011 0.000 2.289 20 C HN 0.444 nan 8.230 nan 0.000 0.512 21 P HA 0.112 nan 4.420 nan 0.000 0.264 21 P C 0.694 177.996 177.300 0.004 0.000 1.229 21 P CA 0.711 63.814 63.100 0.004 0.000 0.780 21 P CB 0.573 32.274 31.700 0.002 0.000 0.808 22 D N 3.851 124.254 120.400 0.005 0.000 6.235 22 D HA -0.300 4.339 4.640 -0.002 0.000 0.293 22 D C 1.040 177.343 176.300 0.004 0.000 1.817 22 D CA 2.694 56.696 54.000 0.005 0.000 0.850 22 D CB -0.931 39.871 40.800 0.004 0.000 0.721 22 D HN 0.632 nan 8.370 nan 0.000 0.899 23 D N 0.162 120.563 120.400 0.002 0.000 2.384 23 D HA -0.115 4.524 4.640 -0.002 0.000 0.222 23 D C 1.437 177.737 176.300 0.000 0.000 0.976 23 D CA 0.963 54.964 54.000 0.001 0.000 0.915 23 D CB -0.238 40.562 40.800 -0.000 0.000 0.896 23 D HN 0.429 nan 8.370 nan 0.000 0.523 24 E N -0.284 119.916 120.200 0.001 0.000 2.389 24 E HA 0.015 4.364 4.350 -0.002 0.000 0.199 24 E C 1.839 178.441 176.600 0.002 0.000 0.978 24 E CA -0.369 56.031 56.400 -0.000 0.000 0.912 24 E CB 0.077 29.776 29.700 -0.001 0.000 0.907 24 E HN 0.213 nan 8.360 nan 0.000 0.494 25 R N 1.703 122.206 120.500 0.006 0.000 2.168 25 R HA -0.300 4.039 4.340 -0.002 0.000 0.242 25 R C 2.197 178.503 176.300 0.010 0.000 1.123 25 R CA 2.203 58.308 56.100 0.009 0.000 0.928 25 R CB -0.434 29.872 30.300 0.010 0.000 0.873 25 R HN 0.165 nan 8.270 nan 0.000 0.434 26 A N 0.376 123.201 122.820 0.008 0.000 1.908 26 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 26 A C 1.916 179.504 177.584 0.007 0.000 1.181 26 A CA 1.969 54.011 52.037 0.009 0.000 0.627 26 A CB -0.798 18.206 19.000 0.007 0.000 0.818 26 A HN 0.695 nan 8.150 nan 0.000 0.445 27 N N -0.582 118.120 118.700 0.002 0.000 2.188 27 N HA -0.011 4.728 4.740 -0.002 0.000 0.184 27 N C 1.636 177.144 175.510 -0.003 0.000 1.018 27 N CA 0.988 54.035 53.050 -0.004 0.000 0.858 27 N CB -0.192 38.289 38.487 -0.010 0.000 0.989 27 N HN 0.432 nan 8.380 nan 0.000 0.426 28 L N 1.056 122.280 121.223 0.001 0.000 2.093 28 L HA -0.125 4.215 4.340 -0.002 0.000 0.208 28 L C 2.088 178.965 176.870 0.013 0.000 1.085 28 L CA 1.141 55.982 54.840 0.003 0.000 0.755 28 L CB -0.245 41.818 42.059 0.006 0.000 0.904 28 L HN 0.229 nan 8.230 nan 0.000 0.435 29 E N -0.727 119.484 120.200 0.018 0.000 2.077 29 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 29 E C 2.323 178.943 176.600 0.032 0.000 0.989 29 E CA 1.423 57.839 56.400 0.027 0.000 0.800 29 E CB -0.087 29.628 29.700 0.025 0.000 0.746 29 E HN 0.273 nan 8.360 nan 0.000 0.452 30 S N 0.222 115.938 115.700 0.027 0.000 2.383 30 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 30 S C 2.015 176.649 174.600 0.056 0.000 1.030 30 S CA 1.172 59.394 58.200 0.037 0.000 1.002 30 S CB -0.122 63.090 63.200 0.020 0.000 0.829 30 S HN 0.342 nan 8.310 nan 0.000 0.467 31 A N 1.433 124.272 122.820 0.032 0.000 1.855 31 A HA 0.220 4.539 4.320 -0.002 0.000 0.215 31 A C 2.511 180.148 177.584 0.087 0.000 1.191 31 A CA 1.844 53.903 52.037 0.035 0.000 0.613 31 A CB -1.528 17.468 19.000 -0.008 0.000 0.829 31 A HN 0.758 nan 8.150 nan 0.000 0.442 32 A N -0.366 122.483 122.820 0.049 0.000 1.892 32 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 32 A C 2.269 179.890 177.584 0.062 0.000 1.188 32 A CA 1.961 54.021 52.037 0.039 0.000 0.631 32 A CB -0.585 18.435 19.000 0.034 0.000 0.822 32 A HN 0.543 nan 8.150 nan 0.000 0.447 33 R N -2.093 118.449 120.500 0.070 0.000 2.091 33 R HA -0.219 4.121 4.340 -0.002 0.000 0.238 33 R C 2.084 178.432 176.300 0.080 0.000 1.136 33 R CA 2.059 58.197 56.100 0.064 0.000 0.959 33 R CB -0.478 29.860 30.300 0.062 0.000 0.856 33 R HN 0.694 nan 8.270 nan 0.000 0.437 34 Y N 0.502 120.799 120.300 -0.006 0.000 2.145 34 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 34 Y C 1.882 177.775 175.900 -0.012 0.000 1.145 34 Y CA 1.352 59.448 58.100 -0.007 0.000 1.148 34 Y CB -0.316 38.140 38.460 -0.007 0.000 0.981 34 Y HN 0.026 nan 8.280 nan 0.000 0.507 35 L N 1.180 122.489 121.223 0.142 0.000 1.971 35 L HA -0.292 4.047 4.340 -0.002 0.000 0.215 35 L C 2.429 179.258 176.870 -0.068 0.000 1.072 35 L CA 2.365 57.224 54.840 0.032 0.000 0.758 35 L CB -1.561 40.517 42.059 0.033 0.000 0.889 35 L HN 0.448 nan 8.230 nan 0.000 0.433 36 D N -1.002 119.379 120.400 -0.032 0.000 2.116 36 D HA -0.198 4.441 4.640 -0.002 0.000 0.193 36 D C 1.978 178.238 176.300 -0.067 0.000 0.998 36 D CA 1.622 55.605 54.000 -0.028 0.000 0.836 36 D CB 0.017 40.819 40.800 0.003 0.000 0.951 36 D HN 0.413 nan 8.370 nan 0.000 0.449 37 G N 0.701 109.438 108.800 -0.104 0.000 2.418 37 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.217 37 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.217 37 G C 1.205 175.997 174.900 -0.180 0.000 1.158 37 G CA 0.576 45.598 45.100 -0.130 0.000 0.771 37 G HN 0.283 nan 8.290 nan 0.000 0.545 41 E N 2.090 122.255 120.200 -0.057 0.000 2.051 41 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 41 E C 1.665 178.240 176.600 -0.042 0.000 0.991 41 E CA 1.468 57.837 56.400 -0.052 0.000 0.799 41 E CB 0.041 29.698 29.700 -0.071 0.000 0.748 41 E HN 0.282 nan 8.360 nan 0.000 0.449 42 I N 0.664 121.207 120.570 -0.046 0.000 2.226 42 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 42 I C 2.956 179.058 176.117 -0.024 0.000 1.100 42 I CA 1.127 62.407 61.300 -0.034 0.000 1.374 42 I CB -0.326 37.653 38.000 -0.035 0.000 1.057 42 I HN 0.132 nan 8.210 nan 0.000 0.413 43 R N 0.567 121.053 120.500 -0.023 0.000 2.091 43 R HA -0.215 4.124 4.340 -0.002 0.000 0.238 43 R C 2.501 178.792 176.300 -0.014 0.000 1.136 43 R CA 1.966 58.056 56.100 -0.015 0.000 0.959 43 R CB -0.289 30.003 30.300 -0.013 0.000 0.856 43 R HN 0.281 nan 8.270 nan 0.000 0.437 44 S N -0.134 115.556 115.700 -0.017 0.000 2.419 44 S HA -0.128 4.341 4.470 -0.002 0.000 0.233 44 S C 1.929 176.521 174.600 -0.014 0.000 1.016 44 S CA 1.633 59.824 58.200 -0.015 0.000 0.974 44 S CB -0.271 62.919 63.200 -0.017 0.000 0.786 44 S HN 0.589 nan 8.310 nan 0.000 0.492 45 S N -0.006 115.684 115.700 -0.016 0.000 2.453 45 S HA 0.217 4.686 4.470 -0.002 0.000 0.231 45 S C 1.891 176.485 174.600 -0.011 0.000 1.005 45 S CA 1.261 59.453 58.200 -0.014 0.000 0.949 45 S CB -1.083 62.107 63.200 -0.017 0.000 0.774 45 S HN 1.464 nan 8.310 nan 0.000 0.510 46 G N 1.682 110.475 108.800 -0.011 0.000 2.196 46 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.268 46 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.268 46 G C 0.867 175.762 174.900 -0.009 0.000 0.975 46 G CA 0.779 45.874 45.100 -0.009 0.000 0.648 46 G HN 0.577 nan 8.290 nan 0.000 0.538 47 K N -0.616 119.778 120.400 -0.010 0.000 2.362 47 K HA 0.226 4.545 4.320 -0.002 0.000 0.200 47 K C 0.536 177.130 176.600 -0.010 0.000 1.046 47 K CA 0.993 57.274 56.287 -0.010 0.000 0.952 47 K CB 0.382 32.875 32.500 -0.012 0.000 0.753 47 K HN 0.349 nan 8.250 nan 0.000 0.466 48 V N 2.154 122.062 119.914 -0.010 0.000 2.483 48 V HA 0.330 4.449 4.120 -0.002 0.000 0.297 48 V C -0.464 175.626 176.094 -0.006 0.000 1.027 48 V CA -0.749 61.545 62.300 -0.009 0.000 0.855 48 V CB 1.836 33.653 31.823 -0.011 0.000 0.995 48 V HN 0.032 nan 8.190 nan 0.000 0.424 49 I N 4.039 124.606 120.570 -0.005 0.000 2.354 49 I HA 0.800 4.969 4.170 -0.002 0.000 0.292 49 I C 0.631 176.747 176.117 -0.001 0.000 0.989 49 I CA -0.162 61.136 61.300 -0.003 0.000 1.188 49 I CB 1.674 39.673 38.000 -0.003 0.000 1.342 49 I HN 0.879 nan 8.210 nan 0.000 0.457 50 G N 3.828 112.628 108.800 0.001 0.000 3.233 50 G HA2 0.074 4.033 3.960 -0.002 0.000 0.686 50 G HA3 0.074 4.033 3.960 -0.002 0.000 0.686 50 G C 0.316 175.219 174.900 0.006 0.000 1.153 50 G CA -0.330 44.772 45.100 0.003 0.000 0.853 50 G HN 0.907 nan 8.290 nan 0.000 0.582 51 A N 1.772 124.598 122.820 0.009 0.000 1.940 51 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 51 A C 2.274 179.868 177.584 0.017 0.000 1.176 51 A CA 2.507 54.552 52.037 0.015 0.000 0.631 51 A CB -0.360 18.653 19.000 0.021 0.000 0.814 51 A HN 1.329 nan 8.150 nan 0.000 0.446 52 D N -0.353 120.056 120.400 0.016 0.000 2.144 52 D HA -0.199 4.440 4.640 -0.002 0.000 0.200 52 D C 1.891 178.197 176.300 0.010 0.000 0.978 52 D CA 1.299 55.309 54.000 0.017 0.000 0.833 52 D CB -0.547 40.262 40.800 0.015 0.000 0.961 52 D HN 0.515 nan 8.370 nan 0.000 0.470 53 R N 0.233 120.737 120.500 0.006 0.000 2.153 53 R HA 0.063 4.402 4.340 -0.002 0.000 0.218 53 R C 2.550 178.850 176.300 -0.002 0.000 1.072 53 R CA 0.398 56.498 56.100 0.001 0.000 0.990 53 R CB 0.004 30.304 30.300 -0.001 0.000 0.889 53 R HN 0.093 nan 8.270 nan 0.000 0.452 54 V N 0.878 120.791 119.914 -0.000 0.000 2.453 54 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 54 V C 2.371 178.462 176.094 -0.005 0.000 1.048 54 V CA 1.895 64.192 62.300 -0.005 0.000 1.049 54 V CB -0.462 31.359 31.823 -0.003 0.000 0.672 54 V HN 0.363 nan 8.190 nan 0.000 0.457 55 A N 0.353 123.174 122.820 0.001 0.000 1.877 55 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 55 A C 1.683 179.264 177.584 -0.004 0.000 1.186 55 A CA 1.826 53.862 52.037 -0.001 0.000 0.620 55 A CB -0.688 18.318 19.000 0.010 0.000 0.822 55 A HN 0.543 nan 8.150 nan 0.000 0.443 59 A N 0.242 123.080 122.820 0.031 0.000 1.933 59 A HA 0.092 4.411 4.320 -0.002 0.000 0.218 59 A C 2.003 179.610 177.584 0.038 0.000 1.175 59 A CA 1.603 53.658 52.037 0.030 0.000 0.628 59 A CB -0.585 18.415 19.000 0.001 0.000 0.814 59 A HN 0.752 nan 8.150 nan 0.000 0.444 60 L N -0.648 120.593 121.223 0.030 0.000 2.093 60 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 60 L C 2.227 179.130 176.870 0.055 0.000 1.085 60 L CA 1.891 56.747 54.840 0.027 0.000 0.755 60 L CB -0.441 41.621 42.059 0.004 0.000 0.904 60 L HN 0.480 nan 8.230 nan 0.000 0.435 61 N N 0.033 118.779 118.700 0.077 0.000 2.084 61 N HA -0.224 4.515 4.740 -0.002 0.000 0.190 61 N C 1.822 177.438 175.510 0.176 0.000 1.030 61 N CA 1.414 54.544 53.050 0.133 0.000 0.849 61 N CB -0.073 38.513 38.487 0.165 0.000 1.012 61 N HN 0.317 nan 8.380 nan 0.000 0.423 62 I N -0.168 120.507 120.570 0.176 0.000 2.439 62 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 62 I C 1.293 177.378 176.117 -0.054 0.000 1.139 62 I CA 1.012 62.304 61.300 -0.013 0.000 1.438 62 I CB -0.122 37.871 38.000 -0.011 0.000 1.085 62 I HN 0.191 nan 8.210 nan 0.000 0.427 63 T N -0.383 114.172 114.554 0.001 0.000 2.746 63 T HA -0.256 4.093 4.350 -0.002 0.000 0.267 63 T C 1.884 176.568 174.700 -0.026 0.000 1.039 63 T CA 1.485 63.575 62.100 -0.016 0.000 1.142 63 T CB -0.504 68.366 68.868 0.003 0.000 0.866 63 T HN 0.480 nan 8.240 nan 0.000 0.444 64 H N 0.882 119.894 119.070 -0.097 0.000 2.353 64 H HA -0.105 4.451 4.556 -0.001 0.000 0.300 64 H C 1.968 177.165 175.328 -0.219 0.000 1.090 64 H CA 1.810 57.757 56.048 -0.168 0.000 1.327 64 H CB -0.166 29.506 29.762 -0.150 0.000 1.383 64 H HN 0.353 nan 8.280 nan 0.000 0.508 65 D N 0.070 120.402 120.400 -0.113 0.000 2.084 65 D HA -0.124 4.515 4.640 -0.002 0.000 0.194 65 D C 2.663 178.877 176.300 -0.143 0.000 0.990 65 D CA 1.212 55.132 54.000 -0.134 0.000 0.826 65 D CB -0.028 40.682 40.800 -0.149 0.000 0.971 65 D HN 0.283 nan 8.370 nan 0.000 0.453 66 L N 0.149 121.289 121.223 -0.139 0.000 2.042 66 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 66 L C 2.431 179.249 176.870 -0.087 0.000 1.076 66 L CA 0.731 55.508 54.840 -0.106 0.000 0.749 66 L CB -0.454 41.548 42.059 -0.096 0.000 0.893 66 L HN 0.203 nan 8.230 nan 0.000 0.432 67 L N -1.303 119.848 121.223 -0.120 0.000 2.131 67 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 67 L C 2.495 179.340 176.870 -0.042 0.000 1.092 67 L CA 1.319 56.100 54.840 -0.098 0.000 0.759 67 L CB -0.777 41.202 42.059 -0.133 0.000 0.903 67 L HN 0.377 nan 8.230 nan 0.000 0.435 68 H N -0.291 118.663 119.070 -0.193 0.000 2.357 68 H HA -0.097 4.458 4.556 -0.001 0.000 0.301 68 H C 2.479 177.744 175.328 -0.104 0.000 1.082 68 H CA 0.913 56.862 56.048 -0.165 0.000 1.342 68 H CB 0.252 29.897 29.762 -0.194 0.000 1.389 68 H HN 0.228 nan 8.280 nan 0.000 0.511 69 R N 0.674 121.195 120.500 0.035 0.000 2.092 69 R HA -0.094 4.245 4.340 -0.002 0.000 0.231 69 R C 2.325 178.616 176.300 -0.015 0.000 1.119 69 R CA 0.703 56.799 56.100 -0.007 0.000 0.970 69 R CB -0.004 30.279 30.300 -0.028 0.000 0.864 69 R HN 0.185 nan 8.270 nan 0.000 0.440 70 K N 1.325 121.715 120.400 -0.017 0.000 2.097 70 K HA -0.221 4.098 4.320 -0.002 0.000 0.206 70 K C 1.940 178.532 176.600 -0.013 0.000 1.049 70 K CA 1.536 57.812 56.287 -0.018 0.000 0.933 70 K CB 0.065 32.552 32.500 -0.023 0.000 0.717 70 K HN 0.236 nan 8.250 nan 0.000 0.442 71 E N 0.653 120.850 120.200 -0.005 0.000 2.028 71 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 71 E C 2.200 178.787 176.600 -0.021 0.000 0.988 71 E CA 0.926 57.321 56.400 -0.009 0.000 0.799 71 E CB -0.109 29.589 29.700 -0.003 0.000 0.755 71 E HN 0.178 nan 8.360 nan 0.000 0.447 72 R N 0.665 121.148 120.500 -0.029 0.000 2.105 72 R HA -0.156 4.183 4.340 -0.002 0.000 0.239 72 R C 2.617 178.902 176.300 -0.024 0.000 1.135 72 R CA 1.281 57.361 56.100 -0.033 0.000 0.967 72 R CB -0.358 29.919 30.300 -0.039 0.000 0.861 72 R HN 0.369 nan 8.270 nan 0.000 0.442 73 L N 0.772 121.983 121.223 -0.021 0.000 1.976 73 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 73 L C 1.398 178.259 176.870 -0.016 0.000 1.071 73 L CA 1.990 56.820 54.840 -0.018 0.000 0.746 73 L CB -0.440 41.608 42.059 -0.017 0.000 0.890 73 L HN 0.181 nan 8.230 nan 0.000 0.432 74 D N -0.529 119.863 120.400 -0.015 0.000 2.190 74 D HA -0.249 4.390 4.640 -0.002 0.000 0.200 74 D C 2.079 178.371 176.300 -0.013 0.000 0.992 74 D CA 1.096 55.089 54.000 -0.013 0.000 0.854 74 D CB -0.061 40.732 40.800 -0.011 0.000 0.936 74 D HN 0.350 nan 8.370 nan 0.000 0.462 75 Q N 0.767 120.558 119.800 -0.016 0.000 1.967 75 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 75 Q C 1.920 177.911 176.000 -0.014 0.000 0.985 75 Q CA 1.565 57.358 55.803 -0.016 0.000 0.839 75 Q CB -0.132 28.593 28.738 -0.022 0.000 0.906 75 Q HN 0.339 nan 8.270 nan 0.000 0.423 76 E N -0.556 119.635 120.200 -0.015 0.000 2.130 76 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 76 E C 2.038 178.631 176.600 -0.011 0.000 0.998 76 E CA 1.173 57.565 56.400 -0.013 0.000 0.806 76 E CB -0.273 29.419 29.700 -0.014 0.000 0.738 76 E HN 0.261 nan 8.360 nan 0.000 0.459 77 S N 0.825 116.519 115.700 -0.011 0.000 2.343 77 S HA -0.192 4.277 4.470 -0.002 0.000 0.219 77 S C 2.185 176.780 174.600 -0.008 0.000 1.033 77 S CA 1.861 60.055 58.200 -0.010 0.000 1.014 77 S CB -0.292 62.903 63.200 -0.010 0.000 0.915 77 S HN 0.384 nan 8.310 nan 0.000 0.435 78 S N 0.244 115.938 115.700 -0.009 0.000 2.447 78 S HA -0.026 4.443 4.470 -0.002 0.000 0.233 78 S C 2.000 176.595 174.600 -0.007 0.000 1.006 78 S CA 1.453 59.649 58.200 -0.008 0.000 0.957 78 S CB -0.744 62.451 63.200 -0.007 0.000 0.773 78 S HN 0.521 nan 8.310 nan 0.000 0.507 79 S N 2.082 117.777 115.700 -0.008 0.000 2.355 79 S HA -0.133 4.336 4.470 -0.002 0.000 0.222 79 S C 2.192 176.788 174.600 -0.007 0.000 1.031 79 S CA 2.043 60.238 58.200 -0.008 0.000 0.993 79 S CB -1.210 61.984 63.200 -0.009 0.000 0.859 79 S HN 0.895 nan 8.310 nan 0.000 0.453 80 T N -0.332 114.218 114.554 -0.007 0.000 2.985 80 T HA 0.050 4.399 4.350 -0.002 0.000 0.266 80 T C 1.944 176.641 174.700 -0.006 0.000 1.076 80 T CA 0.894 62.991 62.100 -0.006 0.000 1.135 80 T CB -0.463 68.401 68.868 -0.006 0.000 0.890 80 T HN 0.443 nan 8.240 nan 0.000 0.480 81 R N 0.977 121.473 120.500 -0.006 0.000 2.120 81 R HA -0.088 4.251 4.340 -0.002 0.000 0.234 81 R C 1.933 178.231 176.300 -0.005 0.000 1.123 81 R CA 1.355 57.452 56.100 -0.005 0.000 0.975 81 R CB -0.121 30.176 30.300 -0.005 0.000 0.866 81 R HN 0.374 nan 8.270 nan 0.000 0.446 82 E N 0.539 120.736 120.200 -0.005 0.000 2.086 82 E HA -0.086 4.263 4.350 -0.002 0.000 0.190 82 E C 2.122 178.719 176.600 -0.004 0.000 0.975 82 E CA 0.798 57.195 56.400 -0.005 0.000 0.813 82 E CB -0.102 29.595 29.700 -0.005 0.000 0.768 82 E HN 0.337 nan 8.360 nan 0.000 0.457 83 R N 0.460 120.958 120.500 -0.005 0.000 2.081 83 R HA -0.067 4.272 4.340 -0.002 0.000 0.235 83 R C 2.479 178.777 176.300 -0.004 0.000 1.131 83 R CA 0.968 57.065 56.100 -0.004 0.000 0.960 83 R CB -0.430 29.868 30.300 -0.005 0.000 0.856 83 R HN -0.017 nan 8.270 nan 0.000 0.436 84 V N 0.902 120.814 119.914 -0.004 0.000 2.343 84 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 84 V C 2.463 178.555 176.094 -0.003 0.000 1.051 84 V CA 1.898 64.196 62.300 -0.003 0.000 1.036 84 V CB -0.544 31.276 31.823 -0.004 0.000 0.654 84 V HN 0.331 nan 8.190 nan 0.000 0.451 85 R N 0.133 120.631 120.500 -0.003 0.000 2.081 85 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 85 R C 2.258 178.557 176.300 -0.003 0.000 1.131 85 R CA 2.098 58.196 56.100 -0.003 0.000 0.960 85 R CB -0.216 30.082 30.300 -0.003 0.000 0.856 85 R HN 0.632 nan 8.270 nan 0.000 0.436 86 E N 0.473 120.671 120.200 -0.003 0.000 2.051 86 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 86 E C 2.164 178.762 176.600 -0.003 0.000 0.991 86 E CA 1.490 57.888 56.400 -0.003 0.000 0.799 86 E CB -0.123 29.576 29.700 -0.003 0.000 0.748 86 E HN 0.346 nan 8.360 nan 0.000 0.449 87 L N 0.681 121.903 121.223 -0.003 0.000 2.012 87 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 87 L C 2.517 179.386 176.870 -0.002 0.000 1.073 87 L CA 1.032 55.871 54.840 -0.002 0.000 0.748 87 L CB -0.434 41.624 42.059 -0.003 0.000 0.891 87 L HN 0.184 nan 8.230 nan 0.000 0.431 88 L N -0.559 120.662 121.223 -0.002 0.000 2.083 88 L HA -0.257 4.082 4.340 -0.002 0.000 0.209 88 L C 2.059 178.927 176.870 -0.002 0.000 1.083 88 L CA 1.360 56.199 54.840 -0.002 0.000 0.752 88 L CB -0.544 41.513 42.059 -0.002 0.000 0.899 88 L HN 0.296 nan 8.230 nan 0.000 0.433 89 D N -0.179 120.220 120.400 -0.002 0.000 2.117 89 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 89 D C 2.337 178.636 176.300 -0.002 0.000 0.987 89 D CA 1.026 55.025 54.000 -0.002 0.000 0.829 89 D CB 0.166 40.965 40.800 -0.002 0.000 0.961 89 D HN 0.109 nan 8.370 nan 0.000 0.460 90 R N -0.396 120.103 120.500 -0.002 0.000 2.115 90 R HA -0.057 4.282 4.340 -0.002 0.000 0.230 90 R C 2.209 178.508 176.300 -0.002 0.000 1.111 90 R CA 0.476 56.575 56.100 -0.002 0.000 0.976 90 R CB -0.146 30.153 30.300 -0.002 0.000 0.870 90 R HN 0.138 nan 8.270 nan 0.000 0.445 91 V N 1.102 121.015 119.914 -0.002 0.000 2.358 91 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 91 V C 1.789 177.882 176.094 -0.001 0.000 1.047 91 V CA 2.148 64.447 62.300 -0.002 0.000 1.035 91 V CB -0.428 31.394 31.823 -0.002 0.000 0.658 91 V HN 0.312 nan 8.190 nan 0.000 0.452 92 D N -0.227 120.173 120.400 -0.001 0.000 2.092 92 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 92 D C 2.396 178.695 176.300 -0.001 0.000 0.994 92 D CA 1.529 55.528 54.000 -0.001 0.000 0.828 92 D CB -0.086 40.713 40.800 -0.001 0.000 0.963 92 D HN 0.245 nan 8.370 nan 0.000 0.450 93 R N -0.157 120.342 120.500 -0.001 0.000 2.083 93 R HA -0.111 4.228 4.340 -0.002 0.000 0.237 93 R C 2.385 178.685 176.300 -0.001 0.000 1.137 93 R CA 1.323 57.422 56.100 -0.001 0.000 0.951 93 R CB -0.448 29.851 30.300 -0.001 0.000 0.851 93 R HN 0.210 nan 8.270 nan 0.000 0.434 94 A N 0.538 123.358 122.820 -0.001 0.000 2.024 94 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 94 A C 1.824 179.408 177.584 -0.001 0.000 1.164 94 A CA 1.180 53.216 52.037 -0.001 0.000 0.643 94 A CB -0.207 18.792 19.000 -0.001 0.000 0.806 94 A HN 0.125 nan 8.150 nan 0.000 0.451 95 L N -1.280 119.942 121.223 -0.001 0.000 2.446 95 L HA 0.294 4.633 4.340 -0.002 0.000 0.219 95 L C 1.553 178.422 176.870 -0.001 0.000 1.116 95 L CA 0.496 55.335 54.840 -0.001 0.000 0.844 95 L CB -1.169 40.890 42.059 -0.001 0.000 0.970 95 L HN 0.364 nan 8.230 nan 0.000 0.457 96 A N -0.293 122.527 122.820 -0.001 0.000 2.313 96 A HA 0.629 4.948 4.320 -0.002 0.000 0.261 96 A C 0.409 177.993 177.584 -0.001 0.000 1.090 96 A CA 0.671 52.707 52.037 -0.001 0.000 0.807 96 A CB 0.027 19.026 19.000 -0.001 0.000 1.055 96 A HN 0.463 nan 8.150 nan 0.000 0.492 97 N N 0.000 118.700 118.700 -0.001 0.000 1.763 97 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 97 N CA 0.000 nan 53.050 nan 0.000 0.885 97 N CB 0.000 nan 38.487 nan 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667