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 3d7i_1_A DATA FIRST_RESID 8 DATA SEQUENCE GEGXKVVAAA YPDLYDIIVK LNDTVFTGKT LDYKTQKLIA IGIVASRCDE DATA SEQUENCE VAIEKQXKSA XKELGITKEE IADVLRVVLL TSGXPAFTKA XKILEKL 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 8 G C 0.000 174.920 174.900 0.034 0.000 0.946 8 G CA 0.000 45.125 45.100 0.041 0.000 0.502 9 E N -0.540 119.676 120.200 0.026 0.000 2.051 9 E HA 0.209 4.559 4.350 0.000 0.000 0.192 9 E C 1.893 178.510 176.600 0.029 0.000 0.991 9 E CA 1.892 58.303 56.400 0.019 0.000 0.799 9 E CB -0.987 28.723 29.700 0.016 0.000 0.748 9 E HN 1.791 nan 8.360 nan 0.000 0.449 13 V N 1.684 121.580 119.914 -0.031 0.000 2.488 13 V HA -0.093 4.027 4.120 0.000 0.000 0.246 13 V C 2.363 178.432 176.094 -0.042 0.000 1.046 13 V CA 1.603 63.877 62.300 -0.044 0.000 1.053 13 V CB 0.239 32.058 31.823 -0.007 0.000 0.679 13 V HN 0.362 nan 8.190 nan 0.000 0.458 14 V N 0.959 120.912 119.914 0.064 0.000 2.255 14 V HA -0.303 3.817 4.120 0.000 0.000 0.247 14 V C 2.833 178.960 176.094 0.054 0.000 1.051 14 V CA 2.265 64.678 62.300 0.188 0.000 1.018 14 V CB -1.289 30.691 31.823 0.262 0.000 0.641 14 V HN 0.548 nan 8.190 nan 0.000 0.445 15 A N -0.050 122.678 122.820 -0.153 0.000 1.917 15 A HA -0.193 4.127 4.320 0.000 0.000 0.219 15 A C 2.408 179.827 177.584 -0.277 0.000 1.182 15 A CA 2.508 54.239 52.037 -0.510 0.000 0.633 15 A CB -0.835 17.567 19.000 -0.997 0.000 0.819 15 A HN 0.613 nan 8.150 nan 0.000 0.448 16 A N -0.771 121.920 122.820 -0.216 0.000 1.873 16 A HA 0.271 4.591 4.320 0.000 0.000 0.215 16 A C 2.422 179.881 177.584 -0.208 0.000 1.186 16 A CA 2.067 53.996 52.037 -0.180 0.000 0.616 16 A CB -0.774 18.134 19.000 -0.154 0.000 0.823 16 A HN 1.060 nan 8.150 nan 0.000 0.442 17 A N -2.428 120.198 122.820 -0.323 0.000 1.997 17 A HA 0.370 4.691 4.320 0.000 0.000 0.212 17 A C 0.387 177.552 177.584 -0.697 0.000 1.178 17 A CA 0.469 52.136 52.037 -0.616 0.000 0.698 17 A CB 0.028 18.433 19.000 -0.992 0.000 0.842 17 A HN 0.460 nan 8.150 nan 0.000 0.458 18 Y N -0.214 120.098 120.300 0.019 0.000 2.584 18 Y HA 0.301 4.851 4.550 0.000 0.000 0.358 18 Y C -1.983 173.965 175.900 0.081 0.000 1.028 18 Y CA -2.925 55.202 58.100 0.045 0.000 1.148 18 Y CB 0.587 39.077 38.460 0.051 0.000 1.126 18 Y HN 0.204 nan 8.280 nan 0.000 0.658 19 P HA -0.123 nan 4.420 nan 0.000 0.217 19 P C 0.601 178.017 177.300 0.193 0.000 1.150 19 P CA 1.484 64.682 63.100 0.163 0.000 0.832 19 P CB 0.718 32.470 31.700 0.087 0.000 0.787 20 D N -0.158 120.330 120.400 0.147 0.000 2.117 20 D HA -0.115 4.525 4.640 0.000 0.000 0.198 20 D C 2.028 178.389 176.300 0.102 0.000 0.982 20 D CA 0.727 54.791 54.000 0.105 0.000 0.828 20 D CB -0.943 39.904 40.800 0.078 0.000 0.967 20 D HN 0.056 nan 8.370 nan 0.000 0.464 21 L N -0.017 121.285 121.223 0.132 0.000 2.046 21 L HA -0.179 4.161 4.340 0.000 0.000 0.208 21 L C 2.230 179.169 176.870 0.114 0.000 1.077 21 L CA 1.515 56.416 54.840 0.101 0.000 0.747 21 L CB -0.853 41.267 42.059 0.101 0.000 0.896 21 L HN 0.057 nan 8.230 nan 0.000 0.432 22 Y N 0.177 120.524 120.300 0.079 0.000 2.165 22 Y HA -0.290 4.260 4.550 0.000 0.000 0.286 22 Y C 2.409 178.336 175.900 0.045 0.000 1.155 22 Y CA 2.137 60.276 58.100 0.064 0.000 1.164 22 Y CB -0.515 37.984 38.460 0.065 0.000 0.978 22 Y HN 0.416 nan 8.280 nan 0.000 0.513 23 D N 0.177 120.549 120.400 -0.047 0.000 2.104 23 D HA -0.191 4.449 4.640 0.000 0.000 0.194 23 D C 2.060 178.274 176.300 -0.142 0.000 0.994 23 D CA 1.763 55.695 54.000 -0.113 0.000 0.830 23 D CB -0.207 40.609 40.800 0.027 0.000 0.959 23 D HN 0.352 nan 8.370 nan 0.000 0.452 24 I N 0.868 121.393 120.570 -0.075 0.000 2.286 24 I HA -0.197 3.973 4.170 0.000 0.000 0.248 24 I C 2.592 178.654 176.117 -0.091 0.000 1.115 24 I CA 0.612 61.874 61.300 -0.063 0.000 1.392 24 I CB -1.032 36.950 38.000 -0.029 0.000 1.065 24 I HN 0.156 nan 8.210 nan 0.000 0.418 25 I N 0.085 120.585 120.570 -0.116 0.000 2.163 25 I HA -0.275 3.896 4.170 0.000 0.000 0.243 25 I C 2.553 178.580 176.117 -0.150 0.000 1.085 25 I CA 1.088 62.320 61.300 -0.112 0.000 1.347 25 I CB -0.309 37.640 38.000 -0.085 0.000 1.044 25 I HN -0.012 nan 8.210 nan 0.000 0.408 26 V N 0.853 120.594 119.914 -0.288 0.000 2.295 26 V HA -0.292 3.829 4.120 0.000 0.000 0.246 26 V C 2.404 178.431 176.094 -0.112 0.000 1.049 26 V CA 1.836 63.997 62.300 -0.233 0.000 1.024 26 V CB -0.721 30.888 31.823 -0.356 0.000 0.648 26 V HN 0.392 nan 8.190 nan 0.000 0.447 27 K N -0.374 119.961 120.400 -0.108 0.000 2.057 27 K HA -0.172 4.148 4.320 0.000 0.000 0.207 27 K C 2.134 178.706 176.600 -0.046 0.000 1.049 27 K CA 1.400 57.650 56.287 -0.061 0.000 0.931 27 K CB -0.435 32.033 32.500 -0.054 0.000 0.714 27 K HN 0.291 nan 8.250 nan 0.000 0.440 28 L N 2.263 123.454 121.223 -0.054 0.000 1.989 28 L HA -0.223 4.117 4.340 0.000 0.000 0.211 28 L C 1.801 178.643 176.870 -0.046 0.000 1.071 28 L CA 1.790 56.599 54.840 -0.052 0.000 0.749 28 L CB -0.655 41.373 42.059 -0.052 0.000 0.890 28 L HN 0.206 nan 8.230 nan 0.000 0.431 29 N N -0.223 118.471 118.700 -0.011 0.000 2.061 29 N HA -0.218 4.522 4.740 0.000 0.000 0.193 29 N C 1.440 177.029 175.510 0.131 0.000 1.030 29 N CA 1.925 55.021 53.050 0.078 0.000 0.856 29 N CB -0.279 38.290 38.487 0.137 0.000 1.023 29 N HN 0.476 nan 8.380 nan 0.000 0.424 30 D N -0.123 120.318 120.400 0.069 0.000 2.117 30 D HA -0.073 4.568 4.640 0.000 0.000 0.197 30 D C 1.800 178.125 176.300 0.041 0.000 0.987 30 D CA 1.109 55.144 54.000 0.059 0.000 0.829 30 D CB -0.548 40.255 40.800 0.006 0.000 0.961 30 D HN 0.251 nan 8.370 nan 0.000 0.460 31 T N 0.256 114.809 114.554 -0.001 0.000 2.812 31 T HA -0.048 4.303 4.350 0.000 0.000 0.264 31 T C 2.255 176.929 174.700 -0.045 0.000 1.042 31 T CA 0.384 62.473 62.100 -0.019 0.000 1.140 31 T CB -0.256 68.593 68.868 -0.032 0.000 0.870 31 T HN -0.047 nan 8.240 nan 0.000 0.445 32 V N 0.887 120.733 119.914 -0.113 0.000 2.332 32 V HA -0.125 3.996 4.120 0.000 0.000 0.248 32 V C 1.680 177.621 176.094 -0.255 0.000 1.055 32 V CA 1.571 63.715 62.300 -0.260 0.000 1.038 32 V CB -0.615 30.926 31.823 -0.469 0.000 0.651 32 V HN 0.444 nan 8.190 nan 0.000 0.450 33 F N -0.139 119.846 119.950 0.059 0.000 2.693 33 F HA 0.168 4.695 4.527 0.000 0.000 0.303 33 F C 1.008 176.837 175.800 0.048 0.000 1.143 33 F CA 0.176 58.245 58.000 0.116 0.000 1.389 33 F CB -0.506 38.633 39.000 0.232 0.000 1.060 33 F HN -0.018 nan 8.300 nan 0.000 0.535 34 T N 0.358 114.990 114.554 0.130 0.000 3.254 34 T HA 0.423 4.773 4.350 0.000 0.000 0.385 34 T C 0.754 175.487 174.700 0.054 0.000 1.528 34 T CA -0.528 61.613 62.100 0.069 0.000 1.212 34 T CB 0.224 69.108 68.868 0.026 0.000 1.145 34 T HN 0.265 nan 8.240 nan 0.000 0.631 35 G N 1.364 110.212 108.800 0.080 0.000 2.539 35 G HA2 0.267 4.227 3.960 0.000 0.000 0.258 35 G HA3 0.267 4.227 3.960 0.000 0.000 0.258 35 G C 0.940 175.863 174.900 0.039 0.000 1.202 35 G CA -0.590 44.545 45.100 0.057 0.000 0.851 35 G HN 0.316 nan 8.290 nan 0.000 0.556 36 K N -0.110 120.305 120.400 0.025 0.000 2.103 36 K HA -0.020 4.300 4.320 0.000 0.000 0.204 36 K C 1.919 178.533 176.600 0.023 0.000 1.052 36 K CA 1.556 57.854 56.287 0.019 0.000 0.945 36 K CB 0.045 32.552 32.500 0.011 0.000 0.722 36 K HN 0.537 nan 8.250 nan 0.000 0.443 37 T N -0.657 113.914 114.554 0.028 0.000 3.254 37 T HA 0.251 4.601 4.350 0.000 0.000 0.267 37 T C 0.228 174.951 174.700 0.039 0.000 0.946 37 T CA -0.277 61.841 62.100 0.029 0.000 0.991 37 T CB 0.232 69.113 68.868 0.021 0.000 1.205 37 T HN -0.106 nan 8.240 nan 0.000 0.494 38 L N 4.079 125.330 121.223 0.047 0.000 2.426 38 L HA 0.336 4.676 4.340 0.000 0.000 0.271 38 L C 0.298 177.219 176.870 0.086 0.000 1.169 38 L CA -0.700 54.176 54.840 0.060 0.000 0.836 38 L CB 0.475 42.572 42.059 0.062 0.000 1.112 38 L HN 0.505 nan 8.230 nan 0.000 0.465 39 D N 0.791 121.244 120.400 0.087 0.000 2.383 39 D HA -0.076 4.564 4.640 0.000 0.000 0.248 39 D C 0.776 177.184 176.300 0.181 0.000 1.170 39 D CA -0.293 53.778 54.000 0.120 0.000 0.977 39 D CB 0.532 41.386 40.800 0.090 0.000 1.120 39 D HN 0.441 nan 8.370 nan 0.000 0.481 40 Y N 0.361 120.689 120.300 0.046 0.000 2.128 40 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 40 Y C 2.295 178.191 175.900 -0.007 0.000 1.154 40 Y CA 2.308 60.427 58.100 0.031 0.000 1.149 40 Y CB -0.284 38.162 38.460 -0.024 0.000 0.976 40 Y HN 0.559 nan 8.280 nan 0.000 0.505 41 K N -0.871 119.493 120.400 -0.060 0.000 2.044 41 K HA -0.198 4.122 4.320 0.000 0.000 0.210 41 K C 1.956 178.499 176.600 -0.094 0.000 1.049 41 K CA 2.231 58.431 56.287 -0.146 0.000 0.927 41 K CB -0.363 32.103 32.500 -0.057 0.000 0.713 41 K HN 0.339 nan 8.250 nan 0.000 0.443 42 T N 1.334 115.880 114.554 -0.012 0.000 2.684 42 T HA -0.174 4.176 4.350 0.000 0.000 0.267 42 T C 1.852 176.573 174.700 0.035 0.000 1.036 42 T CA 1.591 63.699 62.100 0.013 0.000 1.148 42 T CB -0.222 68.667 68.868 0.035 0.000 0.863 42 T HN 0.391 nan 8.240 nan 0.000 0.436 43 Q N 0.376 120.230 119.800 0.091 0.000 2.096 43 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 43 Q C 2.405 178.525 176.000 0.199 0.000 0.982 43 Q CA 1.385 57.309 55.803 0.201 0.000 0.850 43 Q CB -0.187 28.797 28.738 0.410 0.000 0.901 43 Q HN 0.244 nan 8.270 nan 0.000 0.422 44 K N 1.147 121.519 120.400 -0.047 0.000 2.097 44 K HA -0.108 4.212 4.320 0.000 0.000 0.206 44 K C 1.770 178.329 176.600 -0.067 0.000 1.049 44 K CA 1.097 57.275 56.287 -0.181 0.000 0.933 44 K CB -0.274 31.941 32.500 -0.474 0.000 0.717 44 K HN 0.142 nan 8.250 nan 0.000 0.442 45 L N 0.096 121.286 121.223 -0.054 0.000 2.046 45 L HA -0.124 4.217 4.340 0.000 0.000 0.208 45 L C 2.293 179.170 176.870 0.012 0.000 1.077 45 L CA 1.130 55.957 54.840 -0.023 0.000 0.747 45 L CB -0.384 41.663 42.059 -0.020 0.000 0.896 45 L HN 0.147 nan 8.230 nan 0.000 0.432 46 I N -0.073 120.517 120.570 0.034 0.000 2.208 46 I HA -0.315 3.855 4.170 0.000 0.000 0.245 46 I C 2.815 178.964 176.117 0.054 0.000 1.097 46 I CA 1.265 62.592 61.300 0.045 0.000 1.363 46 I CB -0.506 37.526 38.000 0.053 0.000 1.051 46 I HN 0.212 nan 8.210 nan 0.000 0.413 47 A N 1.051 123.923 122.820 0.086 0.000 1.908 47 A HA -0.192 4.128 4.320 0.000 0.000 0.218 47 A C 2.306 179.923 177.584 0.054 0.000 1.181 47 A CA 1.601 53.696 52.037 0.097 0.000 0.627 47 A CB -0.890 18.221 19.000 0.184 0.000 0.818 47 A HN 0.387 nan 8.150 nan 0.000 0.445 48 I N -0.250 120.338 120.570 0.030 0.000 2.163 48 I HA -0.261 3.909 4.170 0.000 0.000 0.243 48 I C 2.714 178.843 176.117 0.020 0.000 1.085 48 I CA 1.297 62.605 61.300 0.014 0.000 1.347 48 I CB -0.675 37.322 38.000 -0.005 0.000 1.044 48 I HN 0.406 nan 8.210 nan 0.000 0.408 49 G N 0.976 109.791 108.800 0.025 0.000 2.418 49 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 49 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 49 G C 1.690 176.608 174.900 0.029 0.000 1.158 49 G CA 0.731 45.849 45.100 0.029 0.000 0.771 49 G HN 0.322 nan 8.290 nan 0.000 0.545 50 I N 0.266 120.854 120.570 0.029 0.000 2.142 50 I HA -0.153 4.017 4.170 0.000 0.000 0.240 50 I C 2.799 178.930 176.117 0.024 0.000 1.078 50 I CA 0.592 61.907 61.300 0.025 0.000 1.343 50 I CB -0.323 37.692 38.000 0.024 0.000 1.046 50 I HN 0.024 nan 8.210 nan 0.000 0.405 51 V N 1.112 121.042 119.914 0.026 0.000 2.343 51 V HA -0.290 3.831 4.120 0.000 0.000 0.247 51 V C 2.666 178.770 176.094 0.017 0.000 1.051 51 V CA 1.961 64.274 62.300 0.022 0.000 1.036 51 V CB -1.055 30.782 31.823 0.024 0.000 0.654 51 V HN 0.510 nan 8.190 nan 0.000 0.451 52 A N -0.724 122.106 122.820 0.017 0.000 2.070 52 A HA -0.162 4.158 4.320 0.000 0.000 0.220 52 A C 2.358 179.957 177.584 0.025 0.000 1.159 52 A CA 1.869 53.916 52.037 0.015 0.000 0.656 52 A CB -0.482 18.526 19.000 0.014 0.000 0.800 52 A HN 0.496 nan 8.150 nan 0.000 0.453 53 S N -0.699 115.019 115.700 0.029 0.000 2.561 53 S HA 0.089 4.560 4.470 0.000 0.000 0.225 53 S C 1.058 175.673 174.600 0.026 0.000 0.977 53 S CA 0.212 58.432 58.200 0.033 0.000 0.926 53 S CB -0.047 63.172 63.200 0.030 0.000 0.769 53 S HN 0.574 nan 8.310 nan 0.000 0.533 54 R N -0.959 119.553 120.500 0.020 0.000 2.944 54 R HA 0.420 4.760 4.340 0.000 0.000 0.233 54 R C 0.062 176.370 176.300 0.013 0.000 1.346 54 R CA -0.705 55.404 56.100 0.016 0.000 1.082 54 R CB 0.278 30.586 30.300 0.014 0.000 1.434 54 R HN 0.079 nan 8.270 nan 0.000 0.510 55 C N 0.000 119.307 119.300 0.011 0.000 2.791 55 C HA 0.102 4.562 4.460 0.000 0.000 0.270 55 C C 0.342 175.335 174.990 0.006 0.000 1.257 55 C CA -0.333 58.690 59.018 0.008 0.000 1.699 55 C CB -0.993 26.752 27.740 0.008 0.000 1.904 55 C HN 0.586 nan 8.230 nan 0.000 0.603 56 D N 1.462 121.866 120.400 0.007 0.000 2.374 56 D HA 0.318 4.959 4.640 0.000 0.000 0.240 56 D C 1.239 177.542 176.300 0.004 0.000 1.229 56 D CA 0.488 54.492 54.000 0.007 0.000 0.895 56 D CB 0.865 41.671 40.800 0.011 0.000 1.046 56 D HN 0.512 nan 8.370 nan 0.000 0.498 57 E N 2.743 122.944 120.200 0.001 0.000 2.160 57 E HA -0.144 4.206 4.350 0.000 0.000 0.195 57 E C 2.003 178.602 176.600 -0.002 0.000 0.991 57 E CA 1.477 57.874 56.400 -0.004 0.000 0.810 57 E CB -0.580 29.116 29.700 -0.006 0.000 0.742 57 E HN 0.435 nan 8.360 nan 0.000 0.466 58 V N 0.728 120.644 119.914 0.003 0.000 2.358 58 V HA -0.099 4.021 4.120 0.000 0.000 0.246 58 V C 2.951 179.050 176.094 0.009 0.000 1.047 58 V CA 1.739 64.043 62.300 0.006 0.000 1.035 58 V CB -0.657 31.171 31.823 0.010 0.000 0.658 58 V HN 0.687 nan 8.190 nan 0.000 0.452 59 A N -0.010 122.817 122.820 0.012 0.000 1.902 59 A HA -0.177 4.143 4.320 0.000 0.000 0.217 59 A C 2.162 179.752 177.584 0.011 0.000 1.181 59 A CA 1.935 53.982 52.037 0.016 0.000 0.623 59 A CB -0.526 18.486 19.000 0.020 0.000 0.818 59 A HN 0.513 nan 8.150 nan 0.000 0.443 60 I N -0.289 120.283 120.570 0.005 0.000 2.142 60 I HA -0.216 3.954 4.170 0.000 0.000 0.240 60 I C 3.084 179.197 176.117 -0.008 0.000 1.078 60 I CA 1.655 62.953 61.300 -0.003 0.000 1.343 60 I CB -0.743 37.252 38.000 -0.009 0.000 1.046 60 I HN 0.514 nan 8.210 nan 0.000 0.405 61 E N 1.512 121.707 120.200 -0.009 0.000 2.085 61 E HA -0.284 4.066 4.350 0.000 0.000 0.194 61 E C 2.397 178.993 176.600 -0.008 0.000 0.994 61 E CA 2.233 58.626 56.400 -0.011 0.000 0.801 61 E CB -1.054 28.640 29.700 -0.010 0.000 0.743 61 E HN 0.595 nan 8.360 nan 0.000 0.453 62 K N 0.638 121.038 120.400 -0.000 0.000 2.057 62 K HA -0.031 4.289 4.320 0.000 0.000 0.206 62 K C 1.855 178.454 176.600 -0.002 0.000 1.050 62 K CA 1.263 57.551 56.287 0.003 0.000 0.935 62 K CB -0.426 32.082 32.500 0.014 0.000 0.715 62 K HN 0.500 nan 8.250 nan 0.000 0.439 66 S N 1.521 117.204 115.700 -0.028 0.000 2.382 66 S HA 0.365 4.835 4.470 0.000 0.000 0.228 66 S C 1.814 176.376 174.600 -0.063 0.000 1.027 66 S CA 0.894 59.072 58.200 -0.036 0.000 0.991 66 S CB -0.672 62.508 63.200 -0.032 0.000 0.823 66 S HN 1.593 nan 8.310 nan 0.000 0.469 70 E N 0.775 120.965 120.200 -0.016 0.000 2.106 70 E HA 0.127 4.477 4.350 0.000 0.000 0.192 70 E C 1.490 178.093 176.600 0.005 0.000 0.984 70 E CA 1.488 57.890 56.400 0.004 0.000 0.806 70 E CB 0.152 29.859 29.700 0.012 0.000 0.750 70 E HN 0.238 nan 8.360 nan 0.000 0.458 71 L N -1.405 119.800 121.223 -0.030 0.000 2.817 71 L HA 0.274 4.615 4.340 0.000 0.000 0.248 71 L C 0.972 177.826 176.870 -0.027 0.000 1.133 71 L CA 0.114 54.934 54.840 -0.033 0.000 0.935 71 L CB 1.005 43.002 42.059 -0.103 0.000 1.266 71 L HN 0.240 nan 8.230 nan 0.000 0.535 72 G N 1.610 110.395 108.800 -0.025 0.000 2.198 72 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 72 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 72 G C 0.235 175.121 174.900 -0.024 0.000 1.025 72 G CA -0.024 45.065 45.100 -0.019 0.000 0.769 72 G HN 0.280 nan 8.290 nan 0.000 0.507 73 I N 1.729 122.277 120.570 -0.037 0.000 2.588 73 I HA 0.270 4.440 4.170 0.000 0.000 0.283 73 I C 1.547 177.648 176.117 -0.027 0.000 1.119 73 I CA 0.650 61.928 61.300 -0.037 0.000 1.419 73 I CB 0.810 38.776 38.000 -0.056 0.000 1.394 73 I HN 0.365 nan 8.210 nan 0.000 0.562 74 T N 2.350 116.892 114.554 -0.021 0.000 2.902 74 T HA 0.305 4.655 4.350 0.000 0.000 0.280 74 T C 0.880 175.571 174.700 -0.015 0.000 0.992 74 T CA -0.877 61.214 62.100 -0.015 0.000 1.015 74 T CB 1.538 70.400 68.868 -0.010 0.000 1.044 74 T HN 0.516 nan 8.240 nan 0.000 0.520 75 K N 0.477 120.868 120.400 -0.014 0.000 2.097 75 K HA -0.153 4.167 4.320 0.000 0.000 0.206 75 K C 2.368 178.964 176.600 -0.007 0.000 1.049 75 K CA 1.862 58.141 56.287 -0.014 0.000 0.933 75 K CB -0.138 32.352 32.500 -0.015 0.000 0.717 75 K HN 0.910 nan 8.250 nan 0.000 0.442 76 E N 1.330 121.529 120.200 -0.002 0.000 2.153 76 E HA -0.211 4.139 4.350 0.000 0.000 0.194 76 E C 1.646 178.250 176.600 0.007 0.000 0.988 76 E CA 1.107 57.510 56.400 0.006 0.000 0.811 76 E CB -0.084 29.620 29.700 0.007 0.000 0.746 76 E HN 0.308 nan 8.360 nan 0.000 0.466 77 E N 0.673 120.873 120.200 0.000 0.000 2.077 77 E HA -0.148 4.203 4.350 0.000 0.000 0.193 77 E C 2.161 178.762 176.600 0.001 0.000 0.989 77 E CA 1.380 57.780 56.400 -0.001 0.000 0.800 77 E CB -0.081 29.613 29.700 -0.010 0.000 0.746 77 E HN 0.406 nan 8.360 nan 0.000 0.452 78 I N 0.760 121.327 120.570 -0.005 0.000 2.252 78 I HA -0.243 3.927 4.170 0.000 0.000 0.245 78 I C 2.513 178.636 176.117 0.011 0.000 1.102 78 I CA 0.815 62.112 61.300 -0.005 0.000 1.385 78 I CB -0.299 37.690 38.000 -0.018 0.000 1.064 78 I HN 0.088 nan 8.210 nan 0.000 0.414 79 A N 0.559 123.389 122.820 0.016 0.000 1.940 79 A HA -0.249 4.071 4.320 0.000 0.000 0.219 79 A C 1.904 179.534 177.584 0.077 0.000 1.176 79 A CA 2.064 54.129 52.037 0.046 0.000 0.631 79 A CB -0.565 18.460 19.000 0.043 0.000 0.814 79 A HN 0.344 nan 8.150 nan 0.000 0.446 80 D N -0.294 120.136 120.400 0.049 0.000 2.144 80 D HA -0.094 4.546 4.640 0.000 0.000 0.199 80 D C 2.048 178.377 176.300 0.048 0.000 0.984 80 D CA 1.333 55.360 54.000 0.045 0.000 0.834 80 D CB -0.349 40.467 40.800 0.026 0.000 0.955 80 D HN 0.252 nan 8.370 nan 0.000 0.465 81 V N 1.094 121.033 119.914 0.042 0.000 2.295 81 V HA -0.208 3.912 4.120 0.000 0.000 0.246 81 V C 2.607 178.746 176.094 0.075 0.000 1.049 81 V CA 1.113 63.438 62.300 0.043 0.000 1.024 81 V CB -0.496 31.343 31.823 0.026 0.000 0.648 81 V HN 0.228 nan 8.190 nan 0.000 0.447 82 L N -0.588 120.698 121.223 0.104 0.000 2.191 82 L HA -0.157 4.183 4.340 0.000 0.000 0.212 82 L C 2.769 179.824 176.870 0.309 0.000 1.103 82 L CA 1.354 56.312 54.840 0.197 0.000 0.769 82 L CB -0.689 41.454 42.059 0.140 0.000 0.908 82 L HN 0.288 nan 8.230 nan 0.000 0.438 83 R N -0.244 120.375 120.500 0.199 0.000 2.096 83 R HA -0.152 4.188 4.340 0.000 0.000 0.240 83 R C 2.245 178.558 176.300 0.021 0.000 1.139 83 R CA 1.507 57.648 56.100 0.069 0.000 0.952 83 R CB -0.585 29.736 30.300 0.036 0.000 0.854 83 R HN 0.206 nan 8.270 nan 0.000 0.436 84 V N 0.480 120.420 119.914 0.043 0.000 2.427 84 V HA -0.190 3.930 4.120 0.000 0.000 0.248 84 V C 2.363 178.480 176.094 0.038 0.000 1.051 84 V CA 1.452 63.768 62.300 0.027 0.000 1.048 84 V CB -0.362 31.477 31.823 0.027 0.000 0.666 84 V HN 0.125 nan 8.190 nan 0.000 0.456 85 V N -0.001 119.961 119.914 0.080 0.000 2.332 85 V HA -0.263 3.857 4.120 0.000 0.000 0.248 85 V C 2.417 178.565 176.094 0.090 0.000 1.055 85 V CA 2.176 64.534 62.300 0.095 0.000 1.038 85 V CB -0.653 31.251 31.823 0.135 0.000 0.651 85 V HN 0.533 nan 8.190 nan 0.000 0.450 86 L N -0.133 121.141 121.223 0.085 0.000 1.989 86 L HA -0.175 4.165 4.340 0.000 0.000 0.211 86 L C 2.226 179.061 176.870 -0.059 0.000 1.071 86 L CA 2.127 56.937 54.840 -0.050 0.000 0.749 86 L CB -0.775 41.036 42.059 -0.414 0.000 0.890 86 L HN 0.293 nan 8.230 nan 0.000 0.431 87 L N -0.694 120.494 121.223 -0.059 0.000 2.046 87 L HA -0.161 4.179 4.340 0.000 0.000 0.208 87 L C 2.486 179.345 176.870 -0.020 0.000 1.077 87 L CA 2.444 57.257 54.840 -0.046 0.000 0.747 87 L CB -0.903 41.132 42.059 -0.040 0.000 0.896 87 L HN 0.648 nan 8.230 nan 0.000 0.432 88 T N -5.727 108.825 114.554 -0.003 0.000 3.054 88 T HA 0.078 4.428 4.350 0.000 0.000 0.259 88 T C 1.413 176.120 174.700 0.011 0.000 1.092 88 T CA 0.974 63.077 62.100 0.005 0.000 1.121 88 T CB -0.048 68.827 68.868 0.012 0.000 0.912 88 T HN 0.305 nan 8.240 nan 0.000 0.489 89 S N -0.426 115.285 115.700 0.019 0.000 2.684 89 S HA 0.602 5.073 4.470 0.000 0.000 0.268 89 S C 0.831 175.452 174.600 0.034 0.000 1.075 89 S CA -0.152 58.065 58.200 0.028 0.000 1.184 89 S CB 1.077 64.302 63.200 0.040 0.000 1.129 89 S HN 1.092 nan 8.310 nan 0.000 0.630 93 A N -0.192 122.675 122.820 0.078 0.000 1.898 93 A HA -0.081 4.239 4.320 0.000 0.000 0.216 93 A C 2.047 179.685 177.584 0.089 0.000 1.181 93 A CA 1.866 53.944 52.037 0.069 0.000 0.620 93 A CB -1.026 18.015 19.000 0.069 0.000 0.819 93 A HN 0.237 nan 8.150 nan 0.000 0.442 94 F N 2.079 122.029 119.950 0.001 0.000 2.069 94 F HA -0.217 4.311 4.527 0.000 0.000 0.298 94 F C 2.737 178.537 175.800 0.000 0.000 1.113 94 F CA 2.619 60.619 58.000 0.000 0.000 1.214 94 F CB -0.747 38.252 39.000 0.000 0.000 0.978 94 F HN 0.337 nan 8.300 nan 0.000 0.474 95 T N -1.628 112.903 114.554 -0.038 0.000 2.821 95 T HA -0.195 4.156 4.350 0.000 0.000 0.267 95 T C 2.153 176.762 174.700 -0.152 0.000 1.046 95 T CA 1.410 63.425 62.100 -0.141 0.000 1.139 95 T CB -0.626 68.260 68.868 0.029 0.000 0.871 95 T HN 0.333 nan 8.240 nan 0.000 0.454 96 K N 1.929 122.280 120.400 -0.081 0.000 2.026 96 K HA 0.088 4.408 4.320 0.000 0.000 0.208 96 K C 1.428 177.967 176.600 -0.102 0.000 1.048 96 K CA 1.003 57.249 56.287 -0.068 0.000 0.929 96 K CB -0.628 31.854 32.500 -0.031 0.000 0.713 96 K HN 0.520 nan 8.250 nan 0.000 0.439 100 I N 1.868 122.392 120.570 -0.076 0.000 2.163 100 I HA -0.194 3.976 4.170 0.000 0.000 0.243 100 I C 2.415 178.500 176.117 -0.054 0.000 1.085 100 I CA 1.919 63.186 61.300 -0.055 0.000 1.347 100 I CB -0.231 37.740 38.000 -0.049 0.000 1.044 100 I HN 0.321 nan 8.210 nan 0.000 0.408 101 L N 0.963 122.145 121.223 -0.069 0.000 2.012 101 L HA -0.236 4.105 4.340 0.000 0.000 0.210 101 L C 2.351 179.191 176.870 -0.050 0.000 1.073 101 L CA 1.947 56.751 54.840 -0.059 0.000 0.748 101 L CB -0.703 41.312 42.059 -0.073 0.000 0.891 101 L HN 0.213 nan 8.230 nan 0.000 0.431 102 E N -1.011 119.155 120.200 -0.057 0.000 2.077 102 E HA -0.200 4.150 4.350 0.000 0.000 0.193 102 E C 2.012 178.592 176.600 -0.033 0.000 0.989 102 E CA 1.602 57.976 56.400 -0.043 0.000 0.800 102 E CB -0.024 29.648 29.700 -0.047 0.000 0.746 102 E HN 0.294 nan 8.360 nan 0.000 0.452 103 K N -0.011 120.369 120.400 -0.034 0.000 2.365 103 K HA 0.058 4.379 4.320 0.000 0.000 0.197 103 K C 0.869 177.456 176.600 -0.022 0.000 1.042 103 K CA -0.099 56.173 56.287 -0.026 0.000 0.987 103 K CB -0.440 32.045 32.500 -0.025 0.000 0.779 103 K HN 0.047 nan 8.250 nan 0.000 0.484 104 L N 0.000 121.208 121.223 -0.025 0.000 2.949 104 L HA 0.000 4.340 4.340 0.000 0.000 0.249 104 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 104 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502