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 2zm6_1_R DATA FIRST_RESID 21 DATA SEQUENCE KVKATLGEFD LRDYRNVEVL KRFLSETGKI LPRRRTGLSG KEQRILAKTI DATA SEQUENCE KRARILGLLP FTEKLVRK 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.610 176.600 0.017 0.000 0.988 21 K CA 0.000 56.303 56.287 0.027 0.000 0.838 21 K CB 0.000 32.527 32.500 0.046 0.000 1.064 22 V N 1.414 121.343 119.914 0.025 0.000 2.591 22 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 22 V C 2.264 178.378 176.094 0.033 0.000 1.053 22 V CA 1.664 63.937 62.300 -0.045 0.000 1.068 22 V CB -0.304 31.398 31.823 -0.201 0.000 0.689 22 V HN 0.710 nan 8.190 nan 0.000 0.462 23 K N 0.836 121.334 120.400 0.164 0.000 2.057 23 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 23 K C 2.162 178.846 176.600 0.140 0.000 1.050 23 K CA 1.481 57.904 56.287 0.226 0.000 0.935 23 K CB -0.245 32.389 32.500 0.224 0.000 0.715 23 K HN 0.398 nan 8.250 nan 0.000 0.439 24 A N 0.493 123.365 122.820 0.087 0.000 1.930 24 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 24 A C 1.145 178.752 177.584 0.039 0.000 1.175 24 A CA 1.560 53.632 52.037 0.057 0.000 0.627 24 A CB -0.320 18.704 19.000 0.040 0.000 0.815 24 A HN 0.324 nan 8.150 nan 0.000 0.443 25 T N 0.575 115.140 114.554 0.017 0.000 3.400 25 T HA 0.553 4.903 4.350 -0.000 0.000 0.364 25 T C -0.751 173.933 174.700 -0.025 0.000 1.636 25 T CA 0.058 62.154 62.100 -0.008 0.000 1.211 25 T CB -0.428 68.424 68.868 -0.028 0.000 1.180 25 T HN 0.397 nan 8.240 nan 0.000 0.730 26 L N 0.652 121.882 121.223 0.012 0.000 3.201 26 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 26 L C -0.539 176.389 176.870 0.097 0.000 0.956 26 L CA -0.347 54.505 54.840 0.020 0.000 1.036 26 L CB 0.324 42.377 42.059 -0.010 0.000 1.571 26 L HN 0.435 nan 8.230 nan 0.000 0.385 27 G N -0.322 108.569 108.800 0.152 0.000 3.252 27 G HA2 0.573 4.533 3.960 -0.000 0.000 0.181 27 G HA3 0.573 4.533 3.960 -0.000 0.000 0.181 27 G C -1.348 173.719 174.900 0.278 0.000 1.187 27 G CA -0.480 44.721 45.100 0.169 0.000 0.886 27 G HN 0.591 nan 8.290 nan 0.000 0.615 28 E N 0.261 120.561 120.200 0.167 0.000 2.299 28 E HA 0.468 4.818 4.350 -0.000 0.000 0.272 28 E C -0.737 175.981 176.600 0.196 0.000 1.043 28 E CA 0.141 56.601 56.400 0.099 0.000 0.895 28 E CB 0.475 30.197 29.700 0.036 0.000 1.011 28 E HN 0.471 nan 8.360 nan 0.000 0.432 29 F N -0.871 119.104 119.950 0.043 0.000 2.654 29 F HA 0.466 4.993 4.527 -0.000 0.000 0.308 29 F C -1.027 174.799 175.800 0.044 0.000 1.108 29 F CA -1.694 56.334 58.000 0.048 0.000 0.957 29 F CB 1.339 40.383 39.000 0.073 0.000 1.309 29 F HN 0.129 nan 8.300 nan 0.000 0.446 30 D N 2.128 122.582 120.400 0.091 0.000 2.308 30 D HA 0.229 4.869 4.640 -0.000 0.000 0.251 30 D C 0.621 176.997 176.300 0.127 0.000 1.127 30 D CA -0.204 53.799 54.000 0.005 0.000 0.876 30 D CB 1.344 42.177 40.800 0.055 0.000 1.176 30 D HN 0.741 nan 8.370 nan 0.000 0.446 31 L N 3.422 124.634 121.223 -0.018 0.000 2.395 31 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 31 L C 1.697 178.624 176.870 0.096 0.000 1.130 31 L CA 0.726 55.613 54.840 0.078 0.000 0.826 31 L CB -0.020 42.015 42.059 -0.040 0.000 0.941 31 L HN 0.479 nan 8.230 nan 0.000 0.451 32 R N -0.883 119.669 120.500 0.088 0.000 2.265 32 R HA -0.007 4.333 4.340 -0.000 0.000 0.194 32 R C 0.200 176.640 176.300 0.234 0.000 0.931 32 R CA -0.095 56.074 56.100 0.115 0.000 1.032 32 R CB 0.072 30.413 30.300 0.068 0.000 0.980 32 R HN 0.103 nan 8.270 nan 0.000 0.497 33 D N 1.304 121.826 120.400 0.202 0.000 2.441 33 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 33 D C 0.716 177.107 176.300 0.151 0.000 1.257 33 D CA -0.221 53.880 54.000 0.167 0.000 1.027 33 D CB 0.035 40.878 40.800 0.071 0.000 1.084 33 D HN 0.314 nan 8.370 nan 0.000 0.514 34 Y N 1.198 121.522 120.300 0.041 0.000 2.680 34 Y HA 0.076 4.626 4.550 -0.000 0.000 0.303 34 Y C 1.483 177.403 175.900 0.033 0.000 1.166 34 Y CA -0.117 58.003 58.100 0.034 0.000 1.344 34 Y CB -0.136 38.337 38.460 0.021 0.000 1.002 34 Y HN 0.187 nan 8.280 nan 0.000 0.537 35 R N 0.760 121.095 120.500 -0.275 0.000 2.167 35 R HA -0.005 4.335 4.340 -0.000 0.000 0.201 35 R C 0.491 176.746 176.300 -0.074 0.000 1.024 35 R CA 0.186 56.159 56.100 -0.211 0.000 1.053 35 R CB -0.188 29.927 30.300 -0.309 0.000 0.987 35 R HN 0.328 nan 8.270 nan 0.000 0.493 36 N N 2.146 120.820 118.700 -0.043 0.000 2.383 36 N HA -0.066 4.674 4.740 -0.000 0.000 0.295 36 N C 0.739 176.253 175.510 0.006 0.000 1.281 36 N CA -0.402 52.645 53.050 -0.005 0.000 1.048 36 N CB 0.591 39.097 38.487 0.031 0.000 1.455 36 N HN -0.033 nan 8.380 nan 0.000 0.488 37 V N 2.963 122.874 119.914 -0.005 0.000 2.453 37 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 37 V C 1.638 177.719 176.094 -0.022 0.000 1.048 37 V CA 1.387 63.685 62.300 -0.002 0.000 1.049 37 V CB -0.346 31.477 31.823 0.000 0.000 0.672 37 V HN 0.575 nan 8.190 nan 0.000 0.457 38 E N -0.195 119.987 120.200 -0.030 0.000 2.333 38 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 38 E C 1.827 178.376 176.600 -0.085 0.000 1.010 38 E CA 1.152 57.523 56.400 -0.048 0.000 0.841 38 E CB -0.366 29.312 29.700 -0.038 0.000 0.757 38 E HN 0.468 nan 8.360 nan 0.000 0.508 39 V N -0.728 119.134 119.914 -0.087 0.000 2.599 39 V HA -0.016 4.104 4.120 -0.000 0.000 0.237 39 V C 1.761 177.755 176.094 -0.168 0.000 1.081 39 V CA 0.430 62.628 62.300 -0.170 0.000 1.107 39 V CB -0.166 31.555 31.823 -0.170 0.000 0.808 39 V HN 0.182 nan 8.190 nan 0.000 0.486 40 L N 1.379 122.597 121.223 -0.008 0.000 2.021 40 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 40 L C 2.701 179.595 176.870 0.040 0.000 1.074 40 L CA 2.700 57.620 54.840 0.133 0.000 0.760 40 L CB -1.076 41.048 42.059 0.109 0.000 0.889 40 L HN 0.498 nan 8.230 nan 0.000 0.433 41 K N 0.636 121.015 120.400 -0.035 0.000 2.144 41 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 41 K C 1.973 178.500 176.600 -0.122 0.000 1.047 41 K CA 1.896 58.149 56.287 -0.057 0.000 0.927 41 K CB -0.566 31.899 32.500 -0.059 0.000 0.716 41 K HN 0.353 nan 8.250 nan 0.000 0.454 42 R N -0.286 120.054 120.500 -0.266 0.000 2.285 42 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 42 R C 1.437 177.429 176.300 -0.513 0.000 1.068 42 R CA 1.059 56.911 56.100 -0.414 0.000 1.004 42 R CB -0.189 29.756 30.300 -0.592 0.000 0.873 42 R HN 0.295 nan 8.270 nan 0.000 0.467 43 F N -0.070 119.836 119.950 -0.074 0.000 2.749 43 F HA 0.190 4.717 4.527 -0.000 0.000 0.300 43 F C 0.923 176.699 175.800 -0.040 0.000 1.103 43 F CA -0.229 57.738 58.000 -0.055 0.000 1.342 43 F CB 0.456 39.422 39.000 -0.056 0.000 1.098 43 F HN -0.142 nan 8.300 nan 0.000 0.586 44 L N -0.554 120.710 121.223 0.069 0.000 2.365 44 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 44 L C 0.819 177.698 176.870 0.015 0.000 1.033 44 L CA -0.809 54.058 54.840 0.044 0.000 0.802 44 L CB 1.442 43.516 42.059 0.025 0.000 1.267 44 L HN -0.012 nan 8.230 nan 0.000 0.457 45 S N -0.899 114.810 115.700 0.016 0.000 2.607 45 S HA 0.165 4.635 4.470 -0.000 0.000 0.272 45 S C 0.674 175.274 174.600 0.001 0.000 1.166 45 S CA -0.652 57.553 58.200 0.007 0.000 1.021 45 S CB 0.530 63.738 63.200 0.013 0.000 1.113 45 S HN 0.616 nan 8.310 nan 0.000 0.531 46 E N 0.516 120.716 120.200 0.000 0.000 2.418 46 E HA 0.031 4.381 4.350 -0.000 0.000 0.197 46 E C 0.082 176.686 176.600 0.006 0.000 1.026 46 E CA 0.806 57.206 56.400 -0.001 0.000 0.862 46 E CB -0.103 29.597 29.700 -0.001 0.000 0.799 46 E HN 0.587 nan 8.360 nan 0.000 0.518 47 T N -1.646 112.914 114.554 0.011 0.000 2.922 47 T HA 0.324 4.674 4.350 -0.000 0.000 0.281 47 T C 1.233 175.947 174.700 0.022 0.000 1.005 47 T CA -0.331 61.780 62.100 0.019 0.000 0.982 47 T CB 1.492 70.372 68.868 0.020 0.000 1.158 47 T HN 0.073 nan 8.240 nan 0.000 0.566 48 G N 0.052 108.872 108.800 0.033 0.000 2.443 48 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.219 48 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.219 48 G C 0.454 175.364 174.900 0.017 0.000 1.131 48 G CA 0.325 45.446 45.100 0.035 0.000 0.775 48 G HN 0.566 nan 8.290 nan 0.000 0.547 49 K N 0.139 120.549 120.400 0.018 0.000 2.542 49 K HA 0.060 4.380 4.320 -0.000 0.000 0.276 49 K C -0.183 176.425 176.600 0.012 0.000 0.963 49 K CA 0.212 56.505 56.287 0.011 0.000 0.975 49 K CB 0.809 33.318 32.500 0.016 0.000 0.901 49 K HN 0.132 nan 8.250 nan 0.000 0.506 50 I N 3.403 123.977 120.570 0.007 0.000 2.371 50 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 50 I C 0.490 176.628 176.117 0.036 0.000 1.028 50 I CA -0.518 60.795 61.300 0.021 0.000 1.345 50 I CB 0.333 38.332 38.000 -0.002 0.000 1.407 50 I HN 0.312 nan 8.210 nan 0.000 0.501 51 L N 7.920 129.185 121.223 0.069 0.000 2.543 51 L HA 0.030 4.370 4.340 -0.000 0.000 0.285 51 L C -2.107 174.795 176.870 0.054 0.000 1.236 51 L CA -1.012 53.872 54.840 0.073 0.000 0.871 51 L CB -0.344 41.791 42.059 0.128 0.000 1.121 51 L HN 0.338 nan 8.230 nan 0.000 0.501 52 P HA 0.228 nan 4.420 nan 0.000 0.279 52 P C 0.068 177.389 177.300 0.035 0.000 1.252 52 P CA -0.637 62.479 63.100 0.028 0.000 0.811 52 P CB 0.713 32.426 31.700 0.022 0.000 1.035 53 R N 1.272 121.786 120.500 0.023 0.000 2.154 53 R HA -0.218 4.122 4.340 -0.000 0.000 0.248 53 R C 2.008 178.329 176.300 0.035 0.000 1.155 53 R CA 1.632 57.747 56.100 0.025 0.000 0.979 53 R CB -0.335 29.972 30.300 0.012 0.000 0.869 53 R HN 0.551 nan 8.270 nan 0.000 0.452 54 R N 0.020 120.538 120.500 0.030 0.000 2.096 54 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 54 R C 2.050 178.374 176.300 0.040 0.000 1.127 54 R CA 0.846 56.964 56.100 0.030 0.000 0.968 54 R CB -0.254 30.060 30.300 0.022 0.000 0.861 54 R HN 0.071 nan 8.270 nan 0.000 0.440 55 R N 0.948 121.478 120.500 0.049 0.000 2.043 55 R HA -0.019 4.321 4.340 -0.000 0.000 0.221 55 R C 2.728 179.087 176.300 0.098 0.000 1.196 55 R CA 1.924 58.060 56.100 0.060 0.000 0.949 55 R CB -1.524 28.810 30.300 0.057 0.000 0.838 55 R HN 0.450 nan 8.270 nan 0.000 0.446 56 T N -1.323 113.322 114.554 0.152 0.000 2.701 56 T HA -0.237 4.113 4.350 -0.000 0.000 0.265 56 T C 1.545 176.379 174.700 0.223 0.000 1.032 56 T CA 2.558 64.823 62.100 0.276 0.000 1.158 56 T CB -0.679 68.316 68.868 0.211 0.000 0.854 56 T HN 0.628 nan 8.240 nan 0.000 0.463 57 G N 0.854 109.730 108.800 0.128 0.000 2.141 57 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.242 57 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.242 57 G C 0.056 175.011 174.900 0.092 0.000 0.982 57 G CA 0.243 45.403 45.100 0.100 0.000 0.662 57 G HN 0.731 nan 8.290 nan 0.000 0.527 58 L N 0.385 121.654 121.223 0.078 0.000 2.567 58 L HA 0.685 5.025 4.340 -0.000 0.000 0.238 58 L C 1.580 178.461 176.870 0.018 0.000 1.168 58 L CA -0.010 54.856 54.840 0.044 0.000 0.817 58 L CB 0.602 42.661 42.059 -0.000 0.000 1.409 58 L HN 0.453 nan 8.230 nan 0.000 0.502 59 S N -1.211 114.489 115.700 0.001 0.000 2.677 59 S HA 0.364 4.834 4.470 -0.000 0.000 0.290 59 S C 0.847 175.439 174.600 -0.014 0.000 1.124 59 S CA -0.098 58.099 58.200 -0.005 0.000 1.017 59 S CB 1.016 64.210 63.200 -0.009 0.000 1.215 59 S HN 0.701 nan 8.310 nan 0.000 0.524 60 G N 0.214 109.006 108.800 -0.014 0.000 2.394 60 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 60 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 60 G C 1.331 176.217 174.900 -0.024 0.000 1.176 60 G CA 0.770 45.860 45.100 -0.016 0.000 0.786 60 G HN 0.728 nan 8.290 nan 0.000 0.533 61 K N 0.374 120.758 120.400 -0.025 0.000 2.076 61 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 61 K C 2.382 178.957 176.600 -0.041 0.000 1.051 61 K CA 1.038 57.307 56.287 -0.031 0.000 0.949 61 K CB -0.088 32.394 32.500 -0.029 0.000 0.726 61 K HN 0.363 nan 8.250 nan 0.000 0.443 62 E N 0.312 120.486 120.200 -0.043 0.000 2.058 62 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 62 E C 2.145 178.700 176.600 -0.074 0.000 0.997 62 E CA 1.401 57.767 56.400 -0.057 0.000 0.801 62 E CB -0.027 29.646 29.700 -0.046 0.000 0.746 62 E HN 0.257 nan 8.360 nan 0.000 0.450 63 Q N 1.233 120.993 119.800 -0.067 0.000 2.084 63 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 63 Q C 2.036 177.992 176.000 -0.073 0.000 0.978 63 Q CA 1.439 57.192 55.803 -0.083 0.000 0.844 63 Q CB -0.078 28.627 28.738 -0.055 0.000 0.898 63 Q HN 0.059 nan 8.270 nan 0.000 0.426 64 R N -0.400 120.068 120.500 -0.054 0.000 2.139 64 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 64 R C 1.952 178.221 176.300 -0.052 0.000 1.145 64 R CA 1.587 57.660 56.100 -0.046 0.000 0.976 64 R CB -0.230 30.048 30.300 -0.036 0.000 0.866 64 R HN 0.402 nan 8.270 nan 0.000 0.449 65 I N -0.041 120.494 120.570 -0.057 0.000 2.480 65 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 65 I C 2.017 178.097 176.117 -0.062 0.000 1.124 65 I CA 0.229 61.496 61.300 -0.054 0.000 1.444 65 I CB -0.077 37.895 38.000 -0.048 0.000 1.098 65 I HN 0.206 nan 8.210 nan 0.000 0.428 66 L N 1.289 122.455 121.223 -0.095 0.000 2.131 66 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 66 L C 2.481 179.294 176.870 -0.095 0.000 1.092 66 L CA 1.930 56.691 54.840 -0.131 0.000 0.759 66 L CB -0.962 40.926 42.059 -0.284 0.000 0.903 66 L HN 0.188 nan 8.230 nan 0.000 0.435 67 A N -0.173 122.597 122.820 -0.083 0.000 1.829 67 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 67 A C 2.261 179.809 177.584 -0.061 0.000 1.207 67 A CA 2.146 54.143 52.037 -0.066 0.000 0.622 67 A CB -0.667 18.301 19.000 -0.055 0.000 0.846 67 A HN 0.443 nan 8.150 nan 0.000 0.447 68 K N -1.092 119.275 120.400 -0.056 0.000 2.052 68 K HA -0.201 4.119 4.320 -0.000 0.000 0.215 68 K C 2.206 178.772 176.600 -0.055 0.000 1.053 68 K CA 2.067 58.320 56.287 -0.056 0.000 0.934 68 K CB -0.965 31.501 32.500 -0.055 0.000 0.717 68 K HN 0.542 nan 8.250 nan 0.000 0.450 69 T N 1.862 116.393 114.554 -0.038 0.000 2.580 69 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 69 T C 2.090 176.796 174.700 0.012 0.000 1.063 69 T CA 1.717 63.818 62.100 0.001 0.000 1.170 69 T CB -0.329 68.564 68.868 0.042 0.000 0.863 69 T HN 0.145 nan 8.240 nan 0.000 0.418 70 I N 0.785 121.349 120.570 -0.010 0.000 2.118 70 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 70 I C 2.485 178.556 176.117 -0.077 0.000 1.070 70 I CA 1.532 62.817 61.300 -0.026 0.000 1.327 70 I CB -0.360 37.611 38.000 -0.049 0.000 1.034 70 I HN 0.197 nan 8.210 nan 0.000 0.405 71 K N 0.094 120.434 120.400 -0.099 0.000 2.293 71 K HA -0.232 4.088 4.320 -0.000 0.000 0.204 71 K C 2.162 178.710 176.600 -0.087 0.000 1.045 71 K CA 1.313 57.522 56.287 -0.130 0.000 0.933 71 K CB -0.152 32.294 32.500 -0.091 0.000 0.736 71 K HN 0.380 nan 8.250 nan 0.000 0.463 72 R N -0.362 120.113 120.500 -0.043 0.000 2.055 72 R HA 0.073 4.413 4.340 -0.000 0.000 0.221 72 R C 2.398 178.744 176.300 0.077 0.000 1.154 72 R CA 0.812 56.911 56.100 -0.001 0.000 0.975 72 R CB -0.304 29.958 30.300 -0.063 0.000 0.869 72 R HN 0.105 nan 8.270 nan 0.000 0.437 73 A N 1.780 124.663 122.820 0.106 0.000 1.997 73 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 73 A C 2.045 179.677 177.584 0.080 0.000 1.172 73 A CA 1.422 53.531 52.037 0.119 0.000 0.645 73 A CB -0.483 18.573 19.000 0.093 0.000 0.813 73 A HN 0.222 nan 8.150 nan 0.000 0.454 74 R N -0.553 119.943 120.500 -0.006 0.000 2.096 74 R HA -0.126 4.213 4.340 -0.000 0.000 0.229 74 R C 2.093 178.569 176.300 0.294 0.000 1.134 74 R CA 1.768 57.843 56.100 -0.042 0.000 0.917 74 R CB -0.781 29.090 30.300 -0.716 0.000 0.832 74 R HN 0.596 nan 8.270 nan 0.000 0.430 75 I N 1.613 122.335 120.570 0.254 0.000 2.181 75 I HA -0.293 3.877 4.170 -0.000 0.000 0.247 75 I C 1.480 177.713 176.117 0.193 0.000 1.081 75 I CA 1.435 62.903 61.300 0.279 0.000 1.340 75 I CB -0.416 37.690 38.000 0.176 0.000 1.036 75 I HN 0.173 nan 8.210 nan 0.000 0.417 76 L N 1.402 122.721 121.223 0.159 0.000 2.939 76 L HA 0.275 4.615 4.340 -0.000 0.000 0.239 76 L C 1.449 178.389 176.870 0.116 0.000 1.325 76 L CA -0.104 54.810 54.840 0.123 0.000 1.170 76 L CB -0.919 41.215 42.059 0.125 0.000 1.538 76 L HN 0.378 nan 8.230 nan 0.000 0.452 77 G N 0.667 109.557 108.800 0.149 0.000 2.429 77 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.314 77 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.314 77 G C 0.922 175.888 174.900 0.110 0.000 0.957 77 G CA 0.888 46.073 45.100 0.142 0.000 0.806 77 G HN 0.531 nan 8.290 nan 0.000 0.511 78 L N -1.628 119.655 121.223 0.099 0.000 2.270 78 L HA 0.337 4.677 4.340 -0.000 0.000 0.210 78 L C 1.461 178.369 176.870 0.064 0.000 1.104 78 L CA 0.667 55.547 54.840 0.066 0.000 0.804 78 L CB 0.020 42.111 42.059 0.052 0.000 0.937 78 L HN 0.231 nan 8.230 nan 0.000 0.450 79 L N 0.313 121.582 121.223 0.077 0.000 2.362 79 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 79 L C -2.172 174.762 176.870 0.105 0.000 1.002 79 L CA -2.064 52.809 54.840 0.056 0.000 0.818 79 L CB 1.954 44.019 42.059 0.010 0.000 1.298 79 L HN -0.213 nan 8.230 nan 0.000 0.420 80 P HA 0.100 nan 4.420 nan 0.000 0.275 80 P C -0.134 177.313 177.300 0.244 0.000 1.270 80 P CA -0.050 63.172 63.100 0.203 0.000 0.791 80 P CB 0.891 32.664 31.700 0.122 0.000 1.089 81 F N -1.965 117.995 119.950 0.016 0.000 2.712 81 F HA 0.251 4.778 4.527 -0.000 0.000 0.297 81 F C 1.306 177.115 175.800 0.014 0.000 1.114 81 F CA 0.554 58.564 58.000 0.016 0.000 1.305 81 F CB 0.395 39.403 39.000 0.013 0.000 1.086 81 F HN 0.258 nan 8.300 nan 0.000 0.599 82 T N -0.647 114.025 114.554 0.197 0.000 2.977 82 T HA 0.342 4.692 4.350 -0.000 0.000 0.345 82 T C -1.018 173.728 174.700 0.078 0.000 1.562 82 T CA -0.603 61.563 62.100 0.110 0.000 1.090 82 T CB 1.346 70.274 68.868 0.100 0.000 1.383 82 T HN -0.212 nan 8.240 nan 0.000 0.484 83 E N 1.652 121.883 120.200 0.052 0.000 2.568 83 E HA 0.675 5.025 4.350 -0.000 0.000 0.242 83 E C -0.471 176.146 176.600 0.028 0.000 0.945 83 E CA -0.669 55.753 56.400 0.037 0.000 0.918 83 E CB 1.176 30.893 29.700 0.028 0.000 1.386 83 E HN 0.650 nan 8.360 nan 0.000 0.426 84 K N -0.077 120.335 120.400 0.020 0.000 2.378 84 K HA 0.501 4.821 4.320 -0.000 0.000 0.244 84 K C -0.670 175.937 176.600 0.012 0.000 1.039 84 K CA -1.035 55.261 56.287 0.015 0.000 0.863 84 K CB 1.300 33.807 32.500 0.012 0.000 1.326 84 K HN 0.093 nan 8.250 nan 0.000 0.460 85 L N 1.386 122.615 121.223 0.009 0.000 2.350 85 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 85 L C 0.159 177.032 176.870 0.005 0.000 1.099 85 L CA 0.187 55.031 54.840 0.007 0.000 0.808 85 L CB 1.509 43.572 42.059 0.006 0.000 1.149 85 L HN 0.593 nan 8.230 nan 0.000 0.442 86 V N 2.738 122.653 119.914 0.003 0.000 3.263 86 V HA 0.262 4.382 4.120 -0.000 0.000 0.208 86 V C 0.556 176.650 176.094 0.000 0.000 1.184 86 V CA -0.492 61.809 62.300 0.001 0.000 1.341 86 V CB -0.560 31.262 31.823 -0.000 0.000 1.238 86 V HN 0.701 nan 8.190 nan 0.000 0.504 87 R N 2.010 122.509 120.500 -0.001 0.000 3.958 87 R HA -0.090 4.250 4.340 -0.000 0.000 0.186 87 R C -0.479 175.820 176.300 -0.001 0.000 0.520 87 R CA 0.863 56.962 56.100 -0.001 0.000 0.917 87 R CB -0.437 29.862 30.300 -0.002 0.000 1.014 87 R HN 0.370 nan 8.270 nan 0.000 0.296 88 K N 0.000 120.399 120.400 -0.001 0.000 0.000 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 88 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 88 K CB 0.000 32.500 32.500 0.000 0.000 0.000 88 K HN 0.000 nan 8.250 nan 0.000 0.000