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 2a7w_1_E DATA FIRST_RESID 4 DATA SEQUENCE DVLKNIADTL EARREAAPQS SYVASLFHKG EDAILKKVAE EAAETLXASK DATA SEQUENCE DKDKLHLVRE VADLWFHTXV LLTYHGLRPE DVVXELHRRE G 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.326 176.300 0.044 0.000 2.045 4 D CA 0.000 54.022 54.000 0.037 0.000 0.868 4 D CB 0.000 40.824 40.800 0.039 0.000 0.688 5 V N 0.476 120.424 119.914 0.057 0.000 3.161 5 V HA 0.242 4.359 4.120 -0.005 0.000 0.228 5 V C 2.475 178.620 176.094 0.085 0.000 1.415 5 V CA 0.202 62.541 62.300 0.065 0.000 1.285 5 V CB 0.481 32.345 31.823 0.067 0.000 1.100 5 V HN 0.169 nan 8.190 nan 0.000 0.478 6 L N 0.221 121.502 121.223 0.098 0.000 2.093 6 L HA -0.076 4.261 4.340 -0.005 0.000 0.208 6 L C 2.481 179.403 176.870 0.087 0.000 1.085 6 L CA 1.628 56.536 54.840 0.113 0.000 0.755 6 L CB -0.662 41.467 42.059 0.116 0.000 0.904 6 L HN 0.286 nan 8.230 nan 0.000 0.435 7 K N 0.370 120.809 120.400 0.066 0.000 2.063 7 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 7 K C 1.872 178.506 176.600 0.056 0.000 1.048 7 K CA 1.568 57.886 56.287 0.052 0.000 0.928 7 K CB -0.310 32.214 32.500 0.040 0.000 0.713 7 K HN 0.461 nan 8.250 nan 0.000 0.442 8 N N 1.026 119.762 118.700 0.060 0.000 2.120 8 N HA -0.134 4.603 4.740 -0.005 0.000 0.188 8 N C 2.035 177.593 175.510 0.080 0.000 1.024 8 N CA 1.165 54.252 53.050 0.061 0.000 0.852 8 N CB -0.207 38.313 38.487 0.056 0.000 1.003 8 N HN 0.170 nan 8.380 nan 0.000 0.424 9 I N 1.663 122.294 120.570 0.103 0.000 2.226 9 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 9 I C 2.641 178.833 176.117 0.125 0.000 1.100 9 I CA 0.809 62.196 61.300 0.145 0.000 1.374 9 I CB -0.414 37.705 38.000 0.199 0.000 1.057 9 I HN 0.075 nan 8.210 nan 0.000 0.413 10 A N 0.815 123.690 122.820 0.092 0.000 1.865 10 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 10 A C 1.971 179.593 177.584 0.064 0.000 1.191 10 A CA 2.213 54.290 52.037 0.067 0.000 0.623 10 A CB -0.687 18.343 19.000 0.050 0.000 0.826 10 A HN 0.356 nan 8.150 nan 0.000 0.444 11 D N -0.490 119.944 120.400 0.057 0.000 2.149 11 D HA -0.104 4.533 4.640 -0.005 0.000 0.198 11 D C 2.023 178.358 176.300 0.059 0.000 0.990 11 D CA 1.888 55.916 54.000 0.047 0.000 0.839 11 D CB -0.742 40.082 40.800 0.041 0.000 0.948 11 D HN 0.450 nan 8.370 nan 0.000 0.460 12 T N 1.159 115.761 114.554 0.080 0.000 2.821 12 T HA -0.052 4.295 4.350 -0.005 0.000 0.267 12 T C 2.272 177.046 174.700 0.123 0.000 1.046 12 T CA 0.506 62.664 62.100 0.096 0.000 1.139 12 T CB -0.197 68.740 68.868 0.114 0.000 0.871 12 T HN 0.126 nan 8.240 nan 0.000 0.454 13 L N 0.726 122.032 121.223 0.139 0.000 1.994 13 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 13 L C 2.778 179.743 176.870 0.159 0.000 1.071 13 L CA 1.491 56.452 54.840 0.202 0.000 0.745 13 L CB -0.606 41.556 42.059 0.173 0.000 0.892 13 L HN 0.289 nan 8.230 nan 0.000 0.431 14 E N 0.237 120.475 120.200 0.063 0.000 2.110 14 E HA -0.225 4.122 4.350 -0.005 0.000 0.193 14 E C 2.272 178.861 176.600 -0.018 0.000 0.988 14 E CA 1.062 57.450 56.400 -0.020 0.000 0.804 14 E CB -0.189 29.500 29.700 -0.018 0.000 0.745 14 E HN 0.510 nan 8.360 nan 0.000 0.458 15 A N 2.308 125.143 122.820 0.026 0.000 1.851 15 A HA -0.219 4.098 4.320 -0.005 0.000 0.216 15 A C 2.073 179.676 177.584 0.031 0.000 1.195 15 A CA 1.797 53.849 52.037 0.026 0.000 0.622 15 A CB -0.579 18.447 19.000 0.043 0.000 0.831 15 A HN 0.265 nan 8.150 nan 0.000 0.444 16 R N -0.851 119.695 120.500 0.077 0.000 2.363 16 R HA 0.213 4.550 4.340 -0.005 0.000 0.236 16 R C 1.485 177.856 176.300 0.119 0.000 0.966 16 R CA 0.354 56.516 56.100 0.103 0.000 1.100 16 R CB -0.187 30.198 30.300 0.141 0.000 1.125 16 R HN 0.331 nan 8.270 nan 0.000 0.514 17 R N 2.236 122.720 120.500 -0.028 0.000 2.096 17 R HA -0.149 4.188 4.340 -0.005 0.000 0.240 17 R C 0.231 176.403 176.300 -0.213 0.000 1.139 17 R CA 1.922 57.811 56.100 -0.352 0.000 0.952 17 R CB -0.048 30.004 30.300 -0.415 0.000 0.854 17 R HN 0.446 nan 8.270 nan 0.000 0.436 18 E N -0.386 119.757 120.200 -0.096 0.000 3.269 18 E HA 0.354 4.701 4.350 -0.005 0.000 0.221 18 E C -0.934 175.668 176.600 0.004 0.000 1.113 18 E CA -0.224 56.152 56.400 -0.039 0.000 1.385 18 E CB 1.084 30.748 29.700 -0.061 0.000 1.345 18 E HN 0.448 nan 8.360 nan 0.000 0.435 19 A N 0.714 123.557 122.820 0.039 0.000 2.517 19 A HA 0.803 5.120 4.320 -0.005 0.000 0.280 19 A C 0.186 177.785 177.584 0.025 0.000 1.353 19 A CA -0.391 51.667 52.037 0.036 0.000 0.907 19 A CB 0.360 19.394 19.000 0.057 0.000 1.495 19 A HN 0.356 nan 8.150 nan 0.000 0.506 20 A N -0.315 122.511 122.820 0.011 0.000 2.440 20 A HA 0.519 4.836 4.320 -0.005 0.000 0.251 20 A C -1.724 175.842 177.584 -0.030 0.000 1.089 20 A CA -1.018 51.006 52.037 -0.022 0.000 0.779 20 A CB -0.405 18.586 19.000 -0.015 0.000 1.022 20 A HN 0.450 nan 8.150 nan 0.000 0.492 21 P HA -0.161 nan 4.420 nan 0.000 0.217 21 P C 0.998 178.280 177.300 -0.030 0.000 1.148 21 P CA 1.225 64.248 63.100 -0.128 0.000 0.828 21 P CB 0.275 31.746 31.700 -0.382 0.000 0.783 22 Q N -1.476 118.308 119.800 -0.026 0.000 2.408 22 Q HA 0.072 4.409 4.340 -0.005 0.000 0.205 22 Q C 2.079 178.095 176.000 0.026 0.000 0.919 22 Q CA 0.483 56.291 55.803 0.008 0.000 0.932 22 Q CB -0.771 27.968 28.738 0.001 0.000 1.058 22 Q HN 0.217 nan 8.270 nan 0.000 0.517 23 S N 0.260 115.975 115.700 0.025 0.000 2.368 23 S HA -0.106 4.361 4.470 -0.005 0.000 0.226 23 S C 1.125 175.760 174.600 0.058 0.000 1.044 23 S CA 1.553 59.776 58.200 0.038 0.000 1.062 23 S CB 0.124 63.349 63.200 0.041 0.000 0.931 23 S HN 0.340 nan 8.310 nan 0.000 0.440 24 S N -2.801 112.944 115.700 0.075 0.000 2.752 24 S HA 0.471 4.938 4.470 -0.005 0.000 0.284 24 S C -0.139 174.543 174.600 0.136 0.000 1.189 24 S CA -0.093 58.171 58.200 0.107 0.000 0.835 24 S CB 0.341 63.610 63.200 0.114 0.000 1.192 24 S HN 0.404 nan 8.310 nan 0.000 0.506 25 Y N 1.856 122.182 120.300 0.043 0.000 2.184 25 Y HA 0.076 4.623 4.550 -0.005 0.000 0.290 25 Y C 1.906 177.822 175.900 0.026 0.000 1.129 25 Y CA 2.345 60.470 58.100 0.042 0.000 1.144 25 Y CB -0.870 37.618 38.460 0.047 0.000 0.995 25 Y HN 0.329 nan 8.280 nan 0.000 0.513 26 V N 1.071 120.915 119.914 -0.117 0.000 2.392 26 V HA -0.338 3.779 4.120 -0.005 0.000 0.249 26 V C 2.711 178.634 176.094 -0.285 0.000 1.059 26 V CA 1.877 63.989 62.300 -0.313 0.000 1.051 26 V CB -1.731 30.069 31.823 -0.037 0.000 0.658 26 V HN 0.582 nan 8.190 nan 0.000 0.455 27 A N 0.781 123.594 122.820 -0.012 0.000 1.898 27 A HA -0.176 4.141 4.320 -0.005 0.000 0.216 27 A C 2.556 180.187 177.584 0.078 0.000 1.181 27 A CA 2.032 54.142 52.037 0.123 0.000 0.620 27 A CB -0.711 18.358 19.000 0.114 0.000 0.819 27 A HN 0.683 nan 8.150 nan 0.000 0.442 28 S N -0.002 115.696 115.700 -0.004 0.000 2.382 28 S HA -0.095 4.372 4.470 -0.005 0.000 0.228 28 S C 1.933 176.522 174.600 -0.017 0.000 1.027 28 S CA 1.333 59.550 58.200 0.029 0.000 0.991 28 S CB -0.704 62.517 63.200 0.036 0.000 0.823 28 S HN 0.434 nan 8.310 nan 0.000 0.469 29 L N -0.170 120.914 121.223 -0.231 0.000 1.976 29 L HA -0.038 4.299 4.340 -0.005 0.000 0.209 29 L C 2.615 179.398 176.870 -0.145 0.000 1.071 29 L CA 1.911 56.569 54.840 -0.304 0.000 0.746 29 L CB -0.628 41.074 42.059 -0.595 0.000 0.890 29 L HN 0.298 nan 8.230 nan 0.000 0.432 30 F N -1.122 118.809 119.950 -0.031 0.000 2.154 30 F HA -0.347 4.176 4.527 -0.006 0.000 0.301 30 F C 2.726 178.589 175.800 0.105 0.000 1.087 30 F CA 1.456 59.491 58.000 0.060 0.000 1.274 30 F CB -0.395 38.651 39.000 0.076 0.000 1.009 30 F HN 0.285 nan 8.300 nan 0.000 0.485 31 H N 0.880 120.064 119.070 0.190 0.000 2.395 31 H HA -0.096 4.458 4.556 -0.004 0.000 0.299 31 H C 1.996 177.370 175.328 0.076 0.000 1.070 31 H CA 1.383 57.501 56.048 0.117 0.000 1.356 31 H CB 0.097 29.905 29.762 0.078 0.000 1.401 31 H HN 0.251 nan 8.280 nan 0.000 0.524 32 K N -0.040 120.351 120.400 -0.015 0.000 2.097 32 K HA 0.046 4.363 4.320 -0.005 0.000 0.205 32 K C 0.874 177.417 176.600 -0.095 0.000 1.050 32 K CA 0.710 56.944 56.287 -0.088 0.000 0.938 32 K CB 0.186 32.660 32.500 -0.043 0.000 0.718 32 K HN 0.488 nan 8.250 nan 0.000 0.442 33 G N 0.203 108.961 108.800 -0.069 0.000 2.353 33 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.615 33 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.615 33 G C 0.067 174.759 174.900 -0.346 0.000 1.280 33 G CA -0.120 44.918 45.100 -0.103 0.000 1.000 33 G HN 0.118 nan 8.290 nan 0.000 0.516 34 E N -0.639 119.282 120.200 -0.465 0.000 2.038 34 E HA -0.200 4.147 4.350 -0.005 0.000 0.195 34 E C 1.836 178.265 176.600 -0.284 0.000 1.000 34 E CA 2.030 58.074 56.400 -0.593 0.000 0.803 34 E CB -0.133 29.412 29.700 -0.258 0.000 0.750 34 E HN 0.448 nan 8.360 nan 0.000 0.448 35 D N 0.218 120.526 120.400 -0.153 0.000 2.116 35 D HA -0.181 4.456 4.640 -0.005 0.000 0.193 35 D C 1.841 178.079 176.300 -0.102 0.000 0.998 35 D CA 1.594 55.537 54.000 -0.094 0.000 0.836 35 D CB -0.522 40.244 40.800 -0.057 0.000 0.951 35 D HN 0.334 nan 8.370 nan 0.000 0.449 36 A N 0.400 123.150 122.820 -0.116 0.000 1.940 36 A HA -0.175 4.142 4.320 -0.005 0.000 0.219 36 A C 2.360 179.872 177.584 -0.120 0.000 1.176 36 A CA 1.142 53.118 52.037 -0.102 0.000 0.631 36 A CB -0.714 18.226 19.000 -0.101 0.000 0.814 36 A HN 0.257 nan 8.150 nan 0.000 0.446 37 I N -0.650 119.815 120.570 -0.176 0.000 2.286 37 I HA -0.184 3.983 4.170 -0.005 0.000 0.245 37 I C 2.230 178.286 176.117 -0.102 0.000 1.104 37 I CA 0.804 62.008 61.300 -0.159 0.000 1.397 37 I CB -0.287 37.565 38.000 -0.248 0.000 1.072 37 I HN 0.259 nan 8.210 nan 0.000 0.417 38 L N 0.448 121.611 121.223 -0.100 0.000 2.141 38 L HA -0.174 4.163 4.340 -0.005 0.000 0.209 38 L C 2.607 179.447 176.870 -0.050 0.000 1.094 38 L CA 1.114 55.922 54.840 -0.054 0.000 0.763 38 L CB -0.610 41.425 42.059 -0.041 0.000 0.908 38 L HN 0.190 nan 8.230 nan 0.000 0.437 39 K N 0.393 120.756 120.400 -0.061 0.000 2.032 39 K HA -0.222 4.095 4.320 -0.005 0.000 0.209 39 K C 2.187 178.742 176.600 -0.074 0.000 1.048 39 K CA 1.347 57.602 56.287 -0.054 0.000 0.927 39 K CB -0.134 32.337 32.500 -0.049 0.000 0.712 39 K HN 0.034 nan 8.250 nan 0.000 0.441 40 K N 1.061 121.391 120.400 -0.117 0.000 2.057 40 K HA -0.087 4.230 4.320 -0.005 0.000 0.207 40 K C 2.002 178.486 176.600 -0.195 0.000 1.049 40 K CA 0.836 56.983 56.287 -0.234 0.000 0.931 40 K CB -0.324 31.915 32.500 -0.435 0.000 0.714 40 K HN -0.099 nan 8.250 nan 0.000 0.440 41 V N 0.657 120.517 119.914 -0.090 0.000 2.287 41 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 41 V C 2.259 178.351 176.094 -0.004 0.000 1.053 41 V CA 2.085 64.382 62.300 -0.004 0.000 1.027 41 V CB -0.886 30.954 31.823 0.028 0.000 0.646 41 V HN 0.441 nan 8.190 nan 0.000 0.447 42 A N -0.518 122.291 122.820 -0.017 0.000 1.902 42 A HA -0.280 4.037 4.320 -0.005 0.000 0.217 42 A C 2.283 179.859 177.584 -0.013 0.000 1.181 42 A CA 2.034 54.066 52.037 -0.009 0.000 0.623 42 A CB -0.533 18.459 19.000 -0.012 0.000 0.818 42 A HN 0.647 nan 8.150 nan 0.000 0.443 43 E N -0.299 119.881 120.200 -0.033 0.000 2.023 43 E HA -0.243 4.104 4.350 -0.005 0.000 0.196 43 E C 1.785 178.371 176.600 -0.024 0.000 1.003 43 E CA 1.482 57.862 56.400 -0.033 0.000 0.809 43 E CB -0.129 29.537 29.700 -0.056 0.000 0.755 43 E HN 0.528 nan 8.360 nan 0.000 0.449 44 E N 0.160 120.343 120.200 -0.029 0.000 2.204 44 E HA -0.163 4.184 4.350 -0.005 0.000 0.195 44 E C 1.838 178.444 176.600 0.010 0.000 0.990 44 E CA 0.957 57.355 56.400 -0.003 0.000 0.821 44 E CB -0.297 29.429 29.700 0.044 0.000 0.750 44 E HN 0.398 nan 8.360 nan 0.000 0.477 45 A N 1.413 124.245 122.820 0.021 0.000 1.898 45 A HA 0.007 4.324 4.320 -0.005 0.000 0.216 45 A C 2.413 180.004 177.584 0.013 0.000 1.181 45 A CA 1.792 53.846 52.037 0.029 0.000 0.620 45 A CB -0.475 18.545 19.000 0.033 0.000 0.819 45 A HN 0.267 nan 8.150 nan 0.000 0.442 46 A N -0.451 122.372 122.820 0.006 0.000 1.898 46 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 46 A C 1.946 179.531 177.584 0.001 0.000 1.181 46 A CA 1.815 53.855 52.037 0.005 0.000 0.620 46 A CB -0.463 18.540 19.000 0.005 0.000 0.819 46 A HN 0.577 nan 8.150 nan 0.000 0.442 47 E N -0.769 119.424 120.200 -0.010 0.000 2.150 47 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 47 E C 1.940 178.499 176.600 -0.069 0.000 0.985 47 E CA 1.554 57.938 56.400 -0.027 0.000 0.814 47 E CB -0.150 29.520 29.700 -0.049 0.000 0.752 47 E HN 0.555 nan 8.360 nan 0.000 0.466 48 T N 0.716 115.235 114.554 -0.058 0.000 2.746 48 T HA -0.104 4.243 4.350 -0.005 0.000 0.267 48 T C 0.718 175.403 174.700 -0.024 0.000 1.039 48 T CA 0.368 62.434 62.100 -0.056 0.000 1.142 48 T CB -0.101 68.757 68.868 -0.017 0.000 0.866 48 T HN -0.013 nan 8.240 nan 0.000 0.444 52 S N 0.131 115.839 115.700 0.012 0.000 2.368 52 S HA -0.191 4.276 4.470 -0.005 0.000 0.225 52 S C 2.004 176.614 174.600 0.017 0.000 1.030 52 S CA 2.304 60.511 58.200 0.011 0.000 0.999 52 S CB -0.245 62.960 63.200 0.007 0.000 0.844 52 S HN 0.366 nan 8.310 nan 0.000 0.459 53 K N 1.323 121.735 120.400 0.019 0.000 2.057 53 K HA 0.009 4.326 4.320 -0.005 0.000 0.207 53 K C 1.353 177.965 176.600 0.020 0.000 1.049 53 K CA 1.608 57.906 56.287 0.018 0.000 0.931 53 K CB -0.423 32.088 32.500 0.018 0.000 0.714 53 K HN 0.329 nan 8.250 nan 0.000 0.440 54 D N -0.031 120.386 120.400 0.028 0.000 2.363 54 D HA -0.024 4.613 4.640 -0.005 0.000 0.226 54 D C 0.090 176.404 176.300 0.024 0.000 1.020 54 D CA 0.296 54.312 54.000 0.027 0.000 0.892 54 D CB 0.197 41.020 40.800 0.038 0.000 0.900 54 D HN 0.005 nan 8.370 nan 0.000 0.531 55 K N 0.187 120.600 120.400 0.022 0.000 3.193 55 K HA -0.198 4.119 4.320 -0.005 0.000 0.294 55 K C -0.262 176.351 176.600 0.022 0.000 1.185 55 K CA 0.711 57.009 56.287 0.018 0.000 0.866 55 K CB -1.165 31.341 32.500 0.011 0.000 1.227 55 K HN 0.062 nan 8.250 nan 0.000 0.467 56 D N 0.816 121.239 120.400 0.038 0.000 2.545 56 D HA 0.047 4.684 4.640 -0.005 0.000 0.227 56 D C 0.684 177.016 176.300 0.053 0.000 1.150 56 D CA 0.191 54.221 54.000 0.050 0.000 1.046 56 D CB 0.233 41.083 40.800 0.084 0.000 1.098 56 D HN 0.234 nan 8.370 nan 0.000 0.502 57 K N 1.038 121.453 120.400 0.025 0.000 2.173 57 K HA -0.192 4.125 4.320 -0.005 0.000 0.207 57 K C 1.611 178.217 176.600 0.011 0.000 1.046 57 K CA 0.851 57.144 56.287 0.011 0.000 0.929 57 K CB 0.233 32.734 32.500 0.001 0.000 0.720 57 K HN 0.303 nan 8.250 nan 0.000 0.453 58 L N -0.170 121.069 121.223 0.026 0.000 2.131 58 L HA -0.111 4.226 4.340 -0.005 0.000 0.206 58 L C 2.367 179.276 176.870 0.065 0.000 1.087 58 L CA 1.477 56.332 54.840 0.026 0.000 0.767 58 L CB -0.455 41.617 42.059 0.020 0.000 0.917 58 L HN 0.292 nan 8.230 nan 0.000 0.441 59 H N -1.242 117.810 119.070 -0.031 0.000 2.428 59 H HA -0.136 4.417 4.556 -0.005 0.000 0.296 59 H C 2.177 177.485 175.328 -0.033 0.000 1.062 59 H CA 1.067 57.096 56.048 -0.030 0.000 1.350 59 H CB 0.425 30.173 29.762 -0.023 0.000 1.403 59 H HN 0.195 nan 8.280 nan 0.000 0.533 60 L N 0.843 122.043 121.223 -0.038 0.000 1.989 60 L HA -0.175 4.162 4.340 -0.005 0.000 0.211 60 L C 2.403 179.197 176.870 -0.127 0.000 1.071 60 L CA 1.383 56.162 54.840 -0.102 0.000 0.749 60 L CB -0.906 41.126 42.059 -0.046 0.000 0.890 60 L HN 0.094 nan 8.230 nan 0.000 0.431 61 V N 0.196 120.051 119.914 -0.098 0.000 2.407 61 V HA -0.267 3.850 4.120 -0.005 0.000 0.248 61 V C 2.752 178.759 176.094 -0.145 0.000 1.055 61 V CA 1.982 64.203 62.300 -0.130 0.000 1.049 61 V CB -0.799 30.963 31.823 -0.101 0.000 0.662 61 V HN 0.466 nan 8.190 nan 0.000 0.455 62 R N -0.228 120.209 120.500 -0.105 0.000 2.092 62 R HA -0.121 4.216 4.340 -0.005 0.000 0.231 62 R C 2.270 178.499 176.300 -0.119 0.000 1.119 62 R CA 1.217 57.264 56.100 -0.089 0.000 0.970 62 R CB -0.289 30.003 30.300 -0.014 0.000 0.864 62 R HN 0.522 nan 8.270 nan 0.000 0.440 63 E N 0.517 120.603 120.200 -0.189 0.000 2.051 63 E HA -0.072 4.275 4.350 -0.005 0.000 0.189 63 E C 2.246 178.787 176.600 -0.098 0.000 0.979 63 E CA 0.689 56.988 56.400 -0.168 0.000 0.803 63 E CB -0.363 29.166 29.700 -0.286 0.000 0.761 63 E HN 0.051 nan 8.360 nan 0.000 0.451 64 V N 1.880 121.707 119.914 -0.146 0.000 2.392 64 V HA -0.276 3.841 4.120 -0.005 0.000 0.249 64 V C 2.383 178.294 176.094 -0.305 0.000 1.059 64 V CA 1.900 64.090 62.300 -0.183 0.000 1.051 64 V CB -0.809 30.855 31.823 -0.265 0.000 0.658 64 V HN 0.251 nan 8.190 nan 0.000 0.455 65 A N -0.491 122.163 122.820 -0.276 0.000 1.897 65 A HA -0.234 4.083 4.320 -0.005 0.000 0.215 65 A C 2.082 179.697 177.584 0.051 0.000 1.181 65 A CA 1.823 53.733 52.037 -0.211 0.000 0.620 65 A CB -0.598 18.297 19.000 -0.175 0.000 0.821 65 A HN 0.517 nan 8.150 nan 0.000 0.443 66 D N -0.628 119.818 120.400 0.076 0.000 2.178 66 D HA -0.114 4.523 4.640 -0.005 0.000 0.201 66 D C 1.767 178.317 176.300 0.418 0.000 0.980 66 D CA 0.951 55.099 54.000 0.248 0.000 0.842 66 D CB -0.153 40.755 40.800 0.181 0.000 0.948 66 D HN 0.278 nan 8.370 nan 0.000 0.472 67 L N -0.444 120.946 121.223 0.278 0.000 1.988 67 L HA -0.097 4.240 4.340 -0.005 0.000 0.207 67 L C 1.863 178.993 176.870 0.434 0.000 1.071 67 L CA 1.610 56.641 54.840 0.317 0.000 0.744 67 L CB -0.987 41.229 42.059 0.263 0.000 0.893 67 L HN 0.093 nan 8.230 nan 0.000 0.433 68 W N -0.640 120.737 121.300 0.129 0.000 2.321 68 W HA -0.257 4.401 4.660 -0.003 0.000 0.306 68 W C 2.641 179.229 176.519 0.114 0.000 1.217 68 W CA 1.500 58.908 57.345 0.105 0.000 1.257 68 W CB -1.522 27.994 29.460 0.094 0.000 1.145 68 W HN 0.284 nan 8.180 nan 0.000 0.509 69 F N 0.561 120.669 119.950 0.263 0.000 2.069 69 F HA -0.276 4.248 4.527 -0.004 0.000 0.298 69 F C 2.425 178.221 175.800 -0.007 0.000 1.113 69 F CA 2.517 60.564 58.000 0.079 0.000 1.214 69 F CB -0.974 38.004 39.000 -0.037 0.000 0.978 69 F HN -0.088 nan 8.300 nan 0.000 0.474 70 H N -1.010 118.095 119.070 0.058 0.000 2.457 70 H HA -0.005 4.548 4.556 -0.005 0.000 0.294 70 H C 1.387 176.659 175.328 -0.093 0.000 1.064 70 H CA 1.130 57.126 56.048 -0.087 0.000 1.330 70 H CB -0.600 29.202 29.762 0.068 0.000 1.395 70 H HN 0.151 nan 8.280 nan 0.000 0.541 74 L N 1.006 122.236 121.223 0.012 0.000 1.994 74 L HA -0.010 4.327 4.340 -0.005 0.000 0.208 74 L C 2.154 179.141 176.870 0.195 0.000 1.071 74 L CA 2.380 57.274 54.840 0.090 0.000 0.745 74 L CB -0.523 41.589 42.059 0.087 0.000 0.892 74 L HN 0.373 nan 8.230 nan 0.000 0.431 75 L N -1.098 120.214 121.223 0.149 0.000 2.043 75 L HA -0.269 4.068 4.340 -0.005 0.000 0.212 75 L C 2.378 179.334 176.870 0.142 0.000 1.075 75 L CA 1.957 56.888 54.840 0.152 0.000 0.752 75 L CB -1.160 40.941 42.059 0.070 0.000 0.891 75 L HN 0.306 nan 8.230 nan 0.000 0.432 76 T N -1.468 113.165 114.554 0.131 0.000 2.788 76 T HA -0.261 4.086 4.350 -0.005 0.000 0.268 76 T C 1.675 176.397 174.700 0.035 0.000 1.044 76 T CA 1.379 63.535 62.100 0.094 0.000 1.139 76 T CB -0.360 68.612 68.868 0.173 0.000 0.867 76 T HN 0.354 nan 8.240 nan 0.000 0.454 77 Y N 1.284 121.592 120.300 0.013 0.000 2.274 77 Y HA -0.145 4.401 4.550 -0.006 0.000 0.290 77 Y C 1.909 177.663 175.900 -0.243 0.000 1.145 77 Y CA 1.297 59.316 58.100 -0.134 0.000 1.203 77 Y CB -0.122 38.296 38.460 -0.070 0.000 0.984 77 Y HN 0.327 nan 8.280 nan 0.000 0.533 78 H N -0.279 118.832 119.070 0.069 0.000 2.537 78 H HA 0.260 4.815 4.556 -0.002 0.000 0.295 78 H C 1.635 176.926 175.328 -0.060 0.000 1.054 78 H CA 0.318 56.356 56.048 -0.017 0.000 1.156 78 H CB -0.285 29.520 29.762 0.071 0.000 1.468 78 H HN 0.475 nan 8.280 nan 0.000 0.551 79 G N 1.231 110.023 108.800 -0.014 0.000 2.225 79 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.267 79 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.267 79 G C 0.161 175.064 174.900 0.004 0.000 1.024 79 G CA 0.627 45.707 45.100 -0.033 0.000 0.784 79 G HN 0.326 nan 8.290 nan 0.000 0.507 80 L N -1.611 119.635 121.223 0.038 0.000 2.293 80 L HA 0.974 5.311 4.340 -0.005 0.000 0.264 80 L C 0.788 177.673 176.870 0.025 0.000 1.029 80 L CA -1.453 53.406 54.840 0.031 0.000 0.897 80 L CB 1.542 43.629 42.059 0.048 0.000 1.497 80 L HN 0.443 nan 8.230 nan 0.000 0.495 81 R N -1.880 118.630 120.500 0.018 0.000 2.690 81 R HA 0.365 4.702 4.340 -0.005 0.000 0.269 81 R C -2.799 173.503 176.300 0.005 0.000 1.037 81 R CA -1.510 54.599 56.100 0.015 0.000 0.877 81 R CB 0.673 30.981 30.300 0.013 0.000 1.255 81 R HN 0.077 nan 8.270 nan 0.000 0.467 82 P HA -0.305 nan 4.420 nan 0.000 0.222 82 P C 0.458 177.749 177.300 -0.015 0.000 1.159 82 P CA 2.004 65.098 63.100 -0.010 0.000 0.920 82 P CB 0.130 31.838 31.700 0.014 0.000 0.793 83 E N -0.869 119.331 120.200 0.001 0.000 2.147 83 E HA -0.219 4.128 4.350 -0.005 0.000 0.199 83 E C 1.760 178.359 176.600 -0.002 0.000 1.005 83 E CA 1.536 57.939 56.400 0.004 0.000 0.810 83 E CB -0.836 28.871 29.700 0.012 0.000 0.736 83 E HN 0.391 nan 8.360 nan 0.000 0.460 84 D N -0.197 120.199 120.400 -0.007 0.000 2.104 84 D HA -0.137 4.500 4.640 -0.005 0.000 0.194 84 D C 2.030 178.317 176.300 -0.022 0.000 0.994 84 D CA 1.253 55.247 54.000 -0.011 0.000 0.830 84 D CB -0.258 40.536 40.800 -0.011 0.000 0.959 84 D HN 0.096 nan 8.370 nan 0.000 0.452 85 V N 1.298 121.189 119.914 -0.039 0.000 2.358 85 V HA -0.134 3.983 4.120 -0.005 0.000 0.246 85 V C 1.653 177.709 176.094 -0.064 0.000 1.047 85 V CA 0.719 62.978 62.300 -0.069 0.000 1.035 85 V CB -0.380 31.373 31.823 -0.116 0.000 0.658 85 V HN -0.042 nan 8.190 nan 0.000 0.452 89 L N 0.839 122.069 121.223 0.011 0.000 2.056 89 L HA -0.020 4.317 4.340 -0.005 0.000 0.207 89 L C 2.484 179.405 176.870 0.084 0.000 1.078 89 L CA 1.828 56.680 54.840 0.020 0.000 0.749 89 L CB -0.412 41.642 42.059 -0.008 0.000 0.901 89 L HN 0.370 nan 8.230 nan 0.000 0.433 90 H N -0.094 118.964 119.070 -0.019 0.000 2.357 90 H HA -0.188 4.365 4.556 -0.004 0.000 0.301 90 H C 2.486 177.808 175.328 -0.009 0.000 1.082 90 H CA 1.255 57.297 56.048 -0.010 0.000 1.342 90 H CB 0.270 30.027 29.762 -0.008 0.000 1.389 90 H HN 0.127 nan 8.280 nan 0.000 0.511 91 R N 0.480 120.947 120.500 -0.055 0.000 2.127 91 R HA -0.137 4.200 4.340 -0.005 0.000 0.238 91 R C 2.159 178.423 176.300 -0.060 0.000 1.134 91 R CA 1.328 57.351 56.100 -0.129 0.000 0.975 91 R CB 0.088 30.337 30.300 -0.086 0.000 0.865 91 R HN 0.410 nan 8.270 nan 0.000 0.447 92 R N 0.230 120.724 120.500 -0.010 0.000 2.062 92 R HA -0.004 4.333 4.340 -0.005 0.000 0.213 92 R C 0.217 176.528 176.300 0.019 0.000 1.214 92 R CA 0.643 56.743 56.100 0.001 0.000 0.951 92 R CB -0.361 29.943 30.300 0.006 0.000 0.804 92 R HN 0.017 nan 8.270 nan 0.000 0.473 93 E N 0.595 120.820 120.200 0.041 0.000 2.220 93 E HA 0.282 4.629 4.350 -0.005 0.000 0.272 93 E C 0.024 176.678 176.600 0.090 0.000 1.099 93 E CA 0.884 57.315 56.400 0.051 0.000 0.907 93 E CB 0.765 30.492 29.700 0.046 0.000 1.022 93 E HN 0.570 nan 8.360 nan 0.000 0.428 94 G N 0.000 108.843 108.800 0.072 0.000 5.446 94 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 94 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 94 G CA 0.000 45.159 45.100 0.099 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925