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 2a8k_1_B DATA FIRST_RESID 12 DATA SEQUENCE LKIDQKIRGQ MPERGWTEDD IKNTVSNGAT GTSFDKRSPK KTPPDYLGRN DATA SEQUENCE DPATVYGSPG KYVVVNDRTG EVTQISDKTD PGWVDDSRIQ WGNK 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.836 176.870 -0.057 0.000 1.165 12 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 12 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 13 K N 5.929 126.296 120.400 -0.056 0.000 2.376 13 K HA 0.724 5.047 4.320 0.004 0.000 0.257 13 K C -1.266 175.301 176.600 -0.055 0.000 0.939 13 K CA -0.560 55.698 56.287 -0.049 0.000 0.809 13 K CB 2.279 34.755 32.500 -0.041 0.000 1.121 13 K HN 0.478 nan 8.250 nan 0.000 0.425 14 I N 3.590 124.129 120.570 -0.052 0.000 2.382 14 I HA 0.112 4.284 4.170 0.004 0.000 0.285 14 I C -0.127 175.963 176.117 -0.044 0.000 1.007 14 I CA -0.900 60.367 61.300 -0.055 0.000 1.142 14 I CB 1.295 39.263 38.000 -0.055 0.000 1.289 14 I HN 0.678 nan 8.210 nan 0.000 0.453 15 D N 4.207 124.580 120.400 -0.045 0.000 2.433 15 D HA 0.016 4.659 4.640 0.004 0.000 0.255 15 D C 0.863 177.143 176.300 -0.033 0.000 1.226 15 D CA -0.444 53.532 54.000 -0.040 0.000 1.015 15 D CB 0.710 41.483 40.800 -0.045 0.000 1.091 15 D HN 0.537 nan 8.370 nan 0.000 0.527 16 Q N -0.604 119.179 119.800 -0.029 0.000 2.096 16 Q HA -0.253 4.089 4.340 0.004 0.000 0.204 16 Q C 1.852 177.843 176.000 -0.014 0.000 0.982 16 Q CA 1.570 57.361 55.803 -0.019 0.000 0.850 16 Q CB -0.010 28.718 28.738 -0.017 0.000 0.901 16 Q HN 0.549 nan 8.270 nan 0.000 0.422 17 K N 0.079 120.469 120.400 -0.016 0.000 2.009 17 K HA -0.172 4.151 4.320 0.004 0.000 0.210 17 K C 2.004 178.597 176.600 -0.012 0.000 1.049 17 K CA 1.441 57.723 56.287 -0.008 0.000 0.929 17 K CB -0.090 32.406 32.500 -0.006 0.000 0.714 17 K HN 0.232 nan 8.250 nan 0.000 0.440 18 I N 1.602 122.156 120.570 -0.027 0.000 2.286 18 I HA -0.224 3.948 4.170 0.004 0.000 0.248 18 I C 2.402 178.500 176.117 -0.032 0.000 1.115 18 I CA 1.174 62.449 61.300 -0.043 0.000 1.392 18 I CB -1.063 36.895 38.000 -0.070 0.000 1.065 18 I HN 0.242 nan 8.210 nan 0.000 0.418 19 R N 0.807 121.293 120.500 -0.024 0.000 2.091 19 R HA -0.122 4.220 4.340 0.004 0.000 0.238 19 R C 2.314 178.614 176.300 0.000 0.000 1.136 19 R CA 1.452 57.545 56.100 -0.012 0.000 0.959 19 R CB -1.247 29.047 30.300 -0.011 0.000 0.856 19 R HN 0.442 nan 8.270 nan 0.000 0.437 20 G N 0.550 109.351 108.800 0.001 0.000 2.422 20 G HA2 -0.244 3.718 3.960 0.004 0.000 0.218 20 G HA3 -0.244 3.718 3.960 0.004 0.000 0.218 20 G C 1.338 176.248 174.900 0.017 0.000 1.140 20 G CA 0.169 45.275 45.100 0.010 0.000 0.775 20 G HN 0.377 nan 8.290 nan 0.000 0.545 21 Q N -0.636 119.172 119.800 0.014 0.000 2.245 21 Q HA 0.168 4.510 4.340 0.004 0.000 0.201 21 Q C 2.574 178.597 176.000 0.038 0.000 0.955 21 Q CA 0.341 56.158 55.803 0.022 0.000 0.870 21 Q CB -0.142 28.602 28.738 0.009 0.000 0.945 21 Q HN 0.449 nan 8.270 nan 0.000 0.461 22 M N 1.155 120.777 119.600 0.038 0.000 2.110 22 M HA -0.194 4.288 4.480 0.004 0.000 0.257 22 M C -0.767 175.589 176.300 0.094 0.000 1.071 22 M CA 2.198 57.551 55.300 0.089 0.000 1.096 22 M CB -1.244 31.396 32.600 0.067 0.000 1.300 22 M HN 0.098 nan 8.290 nan 0.000 0.411 23 P HA -0.125 nan 4.420 nan 0.000 0.221 23 P C 0.557 177.869 177.300 0.020 0.000 1.150 23 P CA 1.433 64.551 63.100 0.029 0.000 0.800 23 P CB -0.226 31.485 31.700 0.019 0.000 0.787 24 E N 0.273 120.490 120.200 0.028 0.000 2.106 24 E HA -0.084 4.269 4.350 0.004 0.000 0.192 24 E C 1.867 178.477 176.600 0.017 0.000 0.984 24 E CA 0.782 57.197 56.400 0.025 0.000 0.806 24 E CB -0.202 29.520 29.700 0.036 0.000 0.750 24 E HN 0.316 nan 8.360 nan 0.000 0.458 25 R N -0.402 120.118 120.500 0.033 0.000 2.393 25 R HA 0.143 4.485 4.340 0.004 0.000 0.244 25 R C 0.653 176.912 176.300 -0.068 0.000 0.920 25 R CA 0.439 56.547 56.100 0.012 0.000 1.076 25 R CB 0.902 31.236 30.300 0.057 0.000 1.119 25 R HN 0.202 nan 8.270 nan 0.000 0.524 26 G N 0.799 109.552 108.800 -0.079 0.000 2.147 26 G HA2 -0.239 3.724 3.960 0.004 0.000 0.244 26 G HA3 -0.239 3.724 3.960 0.004 0.000 0.244 26 G C -0.692 174.023 174.900 -0.308 0.000 1.005 26 G CA -0.156 44.818 45.100 -0.210 0.000 0.713 26 G HN 0.305 nan 8.290 nan 0.000 0.515 27 W N 0.816 122.064 121.300 -0.087 0.000 2.532 27 W HA 0.620 5.283 4.660 0.004 0.000 0.321 27 W C 0.837 177.321 176.519 -0.059 0.000 1.037 27 W CA -0.151 57.146 57.345 -0.079 0.000 1.220 27 W CB 1.433 30.835 29.460 -0.096 0.000 1.361 27 W HN 0.393 nan 8.180 nan 0.000 0.468 28 T N -1.941 112.722 114.554 0.182 0.000 2.912 28 T HA 0.252 4.604 4.350 0.004 0.000 0.280 28 T C 0.892 175.664 174.700 0.120 0.000 0.989 28 T CA -0.592 61.570 62.100 0.105 0.000 0.995 28 T CB 1.908 70.805 68.868 0.049 0.000 1.077 28 T HN 0.609 nan 8.240 nan 0.000 0.531 29 E N 0.106 120.343 120.200 0.061 0.000 2.110 29 E HA -0.200 4.152 4.350 0.004 0.000 0.193 29 E C 1.256 177.880 176.600 0.040 0.000 0.988 29 E CA 1.353 57.774 56.400 0.035 0.000 0.804 29 E CB -0.070 29.635 29.700 0.008 0.000 0.745 29 E HN 0.654 nan 8.360 nan 0.000 0.458 30 D N 0.770 121.195 120.400 0.041 0.000 2.144 30 D HA -0.155 4.488 4.640 0.004 0.000 0.199 30 D C 1.494 177.833 176.300 0.066 0.000 0.984 30 D CA 0.922 54.944 54.000 0.035 0.000 0.834 30 D CB -0.220 40.593 40.800 0.022 0.000 0.955 30 D HN 0.248 nan 8.370 nan 0.000 0.465 31 D N 0.618 121.085 120.400 0.112 0.000 2.097 31 D HA -0.093 4.549 4.640 0.004 0.000 0.195 31 D C 2.366 178.849 176.300 0.304 0.000 0.989 31 D CA 0.422 54.532 54.000 0.183 0.000 0.827 31 D CB -0.205 40.713 40.800 0.197 0.000 0.966 31 D HN 0.289 nan 8.370 nan 0.000 0.456 32 I N 0.942 121.675 120.570 0.272 0.000 2.179 32 I HA -0.260 3.913 4.170 0.004 0.000 0.242 32 I C 2.325 178.438 176.117 -0.006 0.000 1.088 32 I CA 1.153 62.497 61.300 0.073 0.000 1.357 32 I CB -0.153 37.788 38.000 -0.099 0.000 1.051 32 I HN -0.059 nan 8.210 nan 0.000 0.409 33 K N 0.593 120.988 120.400 -0.009 0.000 2.063 33 K HA -0.162 4.161 4.320 0.004 0.000 0.208 33 K C 1.902 178.488 176.600 -0.025 0.000 1.048 33 K CA 1.392 57.651 56.287 -0.047 0.000 0.928 33 K CB -0.242 32.239 32.500 -0.031 0.000 0.713 33 K HN 0.320 nan 8.250 nan 0.000 0.442 34 N N 0.254 118.971 118.700 0.028 0.000 2.142 34 N HA -0.104 4.638 4.740 0.004 0.000 0.186 34 N C 1.786 177.334 175.510 0.063 0.000 1.023 34 N CA 1.404 54.478 53.050 0.041 0.000 0.852 34 N CB -0.503 38.016 38.487 0.054 0.000 0.998 34 N HN 0.124 nan 8.380 nan 0.000 0.424 35 T N 1.183 115.807 114.554 0.116 0.000 2.746 35 T HA -0.035 4.317 4.350 0.004 0.000 0.267 35 T C 2.165 176.918 174.700 0.090 0.000 1.039 35 T CA 0.733 62.932 62.100 0.166 0.000 1.142 35 T CB -0.198 68.859 68.868 0.314 0.000 0.866 35 T HN -0.032 nan 8.240 nan 0.000 0.444 36 V N 2.252 122.109 119.914 -0.095 0.000 2.343 36 V HA -0.164 3.959 4.120 0.004 0.000 0.247 36 V C 2.780 178.766 176.094 -0.179 0.000 1.051 36 V CA 1.988 64.034 62.300 -0.423 0.000 1.036 36 V CB -0.907 30.529 31.823 -0.643 0.000 0.654 36 V HN 0.662 nan 8.190 nan 0.000 0.451 37 S N 0.001 115.652 115.700 -0.081 0.000 2.442 37 S HA -0.258 4.214 4.470 0.004 0.000 0.236 37 S C 1.762 176.387 174.600 0.041 0.000 1.007 37 S CA 1.815 60.003 58.200 -0.020 0.000 0.965 37 S CB -1.055 62.137 63.200 -0.013 0.000 0.773 37 S HN 0.743 nan 8.310 nan 0.000 0.504 38 N N 1.405 120.150 118.700 0.075 0.000 2.381 38 N HA 0.156 4.899 4.740 0.004 0.000 0.182 38 N C 0.631 176.219 175.510 0.131 0.000 1.025 38 N CA 0.535 53.646 53.050 0.101 0.000 0.888 38 N CB -0.052 38.507 38.487 0.120 0.000 0.965 38 N HN 0.657 nan 8.380 nan 0.000 0.438 39 G N -0.614 108.305 108.800 0.198 0.000 2.539 39 G HA2 0.130 4.093 3.960 0.004 0.000 0.686 39 G HA3 0.130 4.093 3.960 0.004 0.000 0.686 39 G C -0.768 174.289 174.900 0.262 0.000 1.258 39 G CA -0.453 44.779 45.100 0.221 0.000 0.846 39 G HN 0.378 nan 8.290 nan 0.000 0.647 40 A N 0.201 123.083 122.820 0.103 0.000 2.498 40 A HA 0.689 5.011 4.320 0.004 0.000 0.239 40 A C 1.527 179.036 177.584 -0.124 0.000 1.068 40 A CA 1.502 53.387 52.037 -0.253 0.000 0.766 40 A CB 0.193 19.018 19.000 -0.292 0.000 1.003 40 A HN 2.347 nan 8.150 nan 0.000 0.497 41 T N -0.912 113.538 114.554 -0.173 0.000 3.016 41 T HA 0.553 4.906 4.350 0.004 0.000 0.271 41 T C 0.595 175.259 174.700 -0.060 0.000 0.968 41 T CA 0.568 62.669 62.100 0.002 0.000 0.891 41 T CB 0.067 69.054 68.868 0.198 0.000 1.149 41 T HN 1.932 nan 8.240 nan 0.000 0.524 42 G N 0.906 109.527 108.800 -0.298 0.000 2.430 42 G HA2 0.520 4.483 3.960 0.004 0.000 0.300 42 G HA3 0.520 4.483 3.960 0.004 0.000 0.300 42 G C -1.345 173.273 174.900 -0.470 0.000 1.330 42 G CA -0.114 44.744 45.100 -0.404 0.000 0.813 42 G HN 0.684 nan 8.290 nan 0.000 0.487 43 T N -2.749 111.520 114.554 -0.475 0.000 2.906 43 T HA 0.860 5.212 4.350 0.004 0.000 0.295 43 T C -0.186 174.195 174.700 -0.530 0.000 1.075 43 T CA 0.081 61.893 62.100 -0.480 0.000 1.005 43 T CB 1.955 70.573 68.868 -0.417 0.000 1.136 43 T HN 1.611 nan 8.240 nan 0.000 0.498 44 S N -0.169 115.167 115.700 -0.606 0.000 3.070 44 S HA 0.877 5.350 4.470 0.004 0.000 0.320 44 S C -2.117 171.961 174.600 -0.870 0.000 1.215 44 S CA -0.791 57.086 58.200 -0.538 0.000 0.956 44 S CB 0.753 63.767 63.200 -0.310 0.000 1.337 44 S HN 0.654 nan 8.310 nan 0.000 0.639 45 F N 1.034 120.939 119.950 -0.075 0.000 2.645 45 F HA 0.465 4.995 4.527 0.004 0.000 0.310 45 F C -1.078 174.704 175.800 -0.031 0.000 1.102 45 F CA -0.747 57.224 58.000 -0.049 0.000 0.952 45 F CB 1.705 40.681 39.000 -0.040 0.000 1.326 45 F HN 0.472 nan 8.300 nan 0.000 0.456 46 D N 1.880 122.389 120.400 0.181 0.000 2.462 46 D HA 0.275 4.918 4.640 0.004 0.000 0.249 46 D C -1.144 175.217 176.300 0.102 0.000 1.117 46 D CA -0.334 53.726 54.000 0.100 0.000 0.900 46 D CB 0.455 41.288 40.800 0.055 0.000 1.039 46 D HN 0.412 nan 8.370 nan 0.000 0.516 47 K N 3.542 123.996 120.400 0.089 0.000 2.478 47 K HA 0.427 4.750 4.320 0.004 0.000 0.236 47 K C -0.176 176.447 176.600 0.038 0.000 1.021 47 K CA -0.563 55.753 56.287 0.049 0.000 1.010 47 K CB 1.620 34.133 32.500 0.022 0.000 1.331 47 K HN 0.117 nan 8.250 nan 0.000 0.470 48 R N 1.074 121.594 120.500 0.034 0.000 2.599 48 R HA 0.262 4.605 4.340 0.004 0.000 0.295 48 R C -0.067 176.253 176.300 0.033 0.000 0.963 48 R CA -0.583 55.537 56.100 0.033 0.000 0.883 48 R CB 1.926 32.245 30.300 0.031 0.000 1.171 48 R HN 0.624 nan 8.270 nan 0.000 0.450 49 S N 2.364 118.085 115.700 0.036 0.000 2.589 49 S HA 0.122 4.595 4.470 0.004 0.000 0.265 49 S C -1.795 172.843 174.600 0.063 0.000 1.342 49 S CA -1.016 57.208 58.200 0.040 0.000 1.005 49 S CB 0.881 64.103 63.200 0.037 0.000 0.909 49 S HN 0.349 nan 8.310 nan 0.000 0.555 50 P HA -0.111 nan 4.420 nan 0.000 0.216 50 P C 1.017 178.449 177.300 0.221 0.000 1.153 50 P CA 1.460 64.632 63.100 0.119 0.000 0.858 50 P CB 0.006 31.761 31.700 0.091 0.000 0.789 51 K N -0.548 119.955 120.400 0.171 0.000 2.283 51 K HA -0.077 4.246 4.320 0.004 0.000 0.202 51 K C 1.476 178.225 176.600 0.249 0.000 1.048 51 K CA 0.825 57.249 56.287 0.227 0.000 0.948 51 K CB -0.130 32.423 32.500 0.088 0.000 0.742 51 K HN 0.077 nan 8.250 nan 0.000 0.458 52 K N 0.778 121.263 120.400 0.141 0.000 2.458 52 K HA 0.002 4.324 4.320 0.004 0.000 0.194 52 K C 0.761 177.379 176.600 0.031 0.000 1.024 52 K CA 0.647 56.983 56.287 0.083 0.000 1.108 52 K CB 0.577 33.111 32.500 0.056 0.000 0.846 52 K HN 0.183 nan 8.250 nan 0.000 0.518 53 T N -0.199 114.359 114.554 0.006 0.000 3.438 53 T HA 0.246 4.599 4.350 0.004 0.000 0.244 53 T C -2.568 171.898 174.700 -0.391 0.000 1.269 53 T CA -1.852 60.178 62.100 -0.117 0.000 1.371 53 T CB 0.812 69.645 68.868 -0.060 0.000 1.002 53 T HN -0.120 nan 8.240 nan 0.000 0.637 54 P HA 0.239 nan 4.420 nan 0.000 0.272 54 P C -1.927 175.114 177.300 -0.432 0.000 1.223 54 P CA -1.066 61.510 63.100 -0.873 0.000 0.784 54 P CB 1.071 32.507 31.700 -0.440 0.000 0.923 55 P HA -0.003 nan 4.420 nan 0.000 0.257 55 P C 0.589 177.662 177.300 -0.379 0.000 1.241 55 P CA 0.553 63.410 63.100 -0.405 0.000 0.816 55 P CB 0.030 31.651 31.700 -0.133 0.000 1.150 56 D N -1.111 119.103 120.400 -0.310 0.000 2.149 56 D HA -0.236 4.406 4.640 0.004 0.000 0.201 56 D C 0.140 176.433 176.300 -0.013 0.000 0.972 56 D CA 0.353 54.283 54.000 -0.118 0.000 0.835 56 D CB -1.164 39.589 40.800 -0.078 0.000 0.966 56 D HN -0.042 nan 8.370 nan 0.000 0.476 57 Y N -0.567 119.735 120.300 0.003 0.000 3.589 57 Y HA -0.200 4.353 4.550 0.004 0.000 0.218 57 Y C 0.781 176.683 175.900 0.003 0.000 1.234 57 Y CA 0.020 58.122 58.100 0.004 0.000 1.576 57 Y CB -2.135 36.327 38.460 0.003 0.000 1.487 57 Y HN 0.187 nan 8.280 nan 0.000 0.616 58 L N -0.688 120.584 121.223 0.082 0.000 2.416 58 L HA 0.378 4.720 4.340 0.004 0.000 0.216 58 L C 1.600 178.498 176.870 0.048 0.000 1.098 58 L CA 0.558 55.433 54.840 0.058 0.000 0.840 58 L CB -0.138 41.938 42.059 0.028 0.000 0.981 58 L HN 0.575 nan 8.230 nan 0.000 0.462 59 G N 1.135 109.962 108.800 0.044 0.000 2.781 59 G HA2 -0.141 3.821 3.960 0.004 0.000 0.683 59 G HA3 -0.141 3.821 3.960 0.004 0.000 0.683 59 G C -0.888 174.026 174.900 0.023 0.000 1.390 59 G CA -0.879 44.243 45.100 0.037 0.000 0.850 59 G HN 0.115 nan 8.290 nan 0.000 0.557 60 R N 0.099 120.613 120.500 0.023 0.000 2.651 60 R HA 0.624 4.967 4.340 0.004 0.000 0.278 60 R C -0.763 175.554 176.300 0.028 0.000 1.010 60 R CA -1.059 55.056 56.100 0.024 0.000 0.896 60 R CB 1.854 32.169 30.300 0.025 0.000 1.211 60 R HN 0.746 nan 8.270 nan 0.000 0.456 61 N N 1.376 120.095 118.700 0.032 0.000 2.700 61 N HA 0.146 4.888 4.740 0.004 0.000 0.242 61 N C -1.706 173.840 175.510 0.059 0.000 1.541 61 N CA -0.102 52.966 53.050 0.031 0.000 0.764 61 N CB 0.594 39.083 38.487 0.003 0.000 1.319 61 N HN 0.425 nan 8.380 nan 0.000 0.518 62 D N 0.399 120.858 120.400 0.099 0.000 2.433 62 D HA 0.461 5.103 4.640 0.004 0.000 0.236 62 D C -2.625 173.795 176.300 0.199 0.000 1.026 62 D CA -1.307 52.763 54.000 0.116 0.000 0.884 62 D CB 2.003 42.841 40.800 0.062 0.000 1.384 62 D HN 0.181 nan 8.370 nan 0.000 0.477 63 P HA 0.351 nan 4.420 nan 0.000 0.274 63 P C -1.210 176.036 177.300 -0.091 0.000 1.231 63 P CA -0.191 62.933 63.100 0.039 0.000 0.790 63 P CB 0.786 32.490 31.700 0.007 0.000 0.951 64 A N 1.416 124.074 122.820 -0.270 0.000 2.454 64 A HA 0.745 5.067 4.320 0.004 0.000 0.302 64 A C -0.785 176.627 177.584 -0.286 0.000 1.079 64 A CA -0.366 51.554 52.037 -0.196 0.000 0.731 64 A CB 1.075 19.988 19.000 -0.145 0.000 1.299 64 A HN 0.405 nan 8.150 nan 0.000 0.413 65 T N 0.958 115.383 114.554 -0.214 0.000 2.856 65 T HA 0.556 4.908 4.350 0.004 0.000 0.283 65 T C -0.414 174.012 174.700 -0.456 0.000 1.008 65 T CA -0.348 61.525 62.100 -0.378 0.000 0.997 65 T CB 1.421 70.049 68.868 -0.399 0.000 0.992 65 T HN 0.507 nan 8.240 nan 0.000 0.454 66 V N 3.435 122.992 119.914 -0.595 0.000 2.481 66 V HA 0.503 4.625 4.120 0.004 0.000 0.286 66 V C -1.109 174.630 176.094 -0.593 0.000 1.042 66 V CA -0.641 61.362 62.300 -0.494 0.000 0.928 66 V CB 0.603 32.025 31.823 -0.669 0.000 0.986 66 V HN 0.796 nan 8.190 nan 0.000 0.462 67 Y N 1.698 121.983 120.300 -0.024 0.000 2.499 67 Y HA 0.799 5.351 4.550 0.004 0.000 0.347 67 Y C 0.686 176.701 175.900 0.192 0.000 0.987 67 Y CA 0.295 58.431 58.100 0.060 0.000 1.044 67 Y CB 2.245 40.720 38.460 0.025 0.000 1.245 67 Y HN 1.018 nan 8.280 nan 0.000 0.461 68 G N 0.800 109.827 108.800 0.378 0.000 2.582 68 G HA2 0.068 4.031 3.960 0.004 0.000 0.222 68 G HA3 0.068 4.031 3.960 0.004 0.000 0.222 68 G C -1.010 174.161 174.900 0.452 0.000 1.311 68 G CA -0.563 44.781 45.100 0.406 0.000 0.915 68 G HN 0.702 nan 8.290 nan 0.000 0.528 69 S N 0.715 116.664 115.700 0.415 0.000 2.715 69 S HA 0.812 5.284 4.470 0.004 0.000 0.307 69 S C -2.885 171.894 174.600 0.300 0.000 1.119 69 S CA -1.053 57.310 58.200 0.272 0.000 0.937 69 S CB 2.227 65.494 63.200 0.113 0.000 1.150 69 S HN 0.646 nan 8.310 nan 0.000 0.521 70 P HA 0.182 nan 4.420 nan 0.000 0.262 70 P C 0.919 178.375 177.300 0.259 0.000 1.182 70 P CA 1.426 64.535 63.100 0.015 0.000 0.761 70 P CB 0.053 31.578 31.700 -0.291 0.000 0.795 71 G N 3.034 112.128 108.800 0.490 0.000 2.267 71 G HA2 -0.299 3.664 3.960 0.004 0.000 0.257 71 G HA3 -0.299 3.664 3.960 0.004 0.000 0.257 71 G C 0.170 175.108 174.900 0.064 0.000 0.998 71 G CA 0.108 45.391 45.100 0.305 0.000 0.620 71 G HN 0.572 nan 8.290 nan 0.000 0.529 72 K N 0.018 120.534 120.400 0.193 0.000 3.029 72 K HA 0.480 4.803 4.320 0.004 0.000 0.169 72 K C -0.671 176.220 176.600 0.486 0.000 1.090 72 K CA -0.537 55.855 56.287 0.177 0.000 0.883 72 K CB 0.686 33.220 32.500 0.056 0.000 1.080 72 K HN 0.581 nan 8.250 nan 0.000 0.613 73 Y N -1.774 118.803 120.300 0.462 0.000 2.605 73 Y HA 0.762 5.315 4.550 0.006 0.000 0.343 73 Y C -0.634 175.279 175.900 0.021 0.000 1.036 73 Y CA -1.623 56.674 58.100 0.329 0.000 1.065 73 Y CB 1.103 39.773 38.460 0.350 0.000 1.288 73 Y HN -0.091 nan 8.280 nan 0.000 0.481 74 V N -0.495 119.505 119.914 0.143 0.000 2.925 74 V HA 0.891 5.013 4.120 0.004 0.000 0.311 74 V C -1.446 174.721 176.094 0.121 0.000 1.104 74 V CA -1.086 61.143 62.300 -0.118 0.000 0.954 74 V CB 1.239 32.800 31.823 -0.436 0.000 1.022 74 V HN 0.825 nan 8.190 nan 0.000 0.427 75 V N 3.557 123.508 119.914 0.060 0.000 2.555 75 V HA 0.741 4.864 4.120 0.004 0.000 0.302 75 V C -0.316 175.799 176.094 0.035 0.000 1.038 75 V CA -0.496 61.833 62.300 0.049 0.000 0.887 75 V CB 1.752 33.587 31.823 0.021 0.000 0.991 75 V HN 0.843 nan 8.190 nan 0.000 0.434 76 V N 3.403 123.367 119.914 0.082 0.000 2.588 76 V HA 0.423 4.546 4.120 0.004 0.000 0.304 76 V C 0.022 176.135 176.094 0.033 0.000 1.042 76 V CA -0.906 61.431 62.300 0.063 0.000 0.877 76 V CB 2.058 33.949 31.823 0.113 0.000 0.996 76 V HN 0.899 nan 8.190 nan 0.000 0.425 77 N N 3.067 121.771 118.700 0.007 0.000 2.452 77 N HA 0.002 4.745 4.740 0.004 0.000 0.266 77 N C 0.599 176.113 175.510 0.008 0.000 1.209 77 N CA 0.130 53.181 53.050 0.002 0.000 0.929 77 N CB 1.374 39.862 38.487 0.002 0.000 1.063 77 N HN 0.629 nan 8.380 nan 0.000 0.472 78 D N 3.027 123.427 120.400 0.001 0.000 2.178 78 D HA -0.139 4.503 4.640 0.004 0.000 0.201 78 D C 1.591 177.896 176.300 0.008 0.000 0.980 78 D CA 1.049 55.053 54.000 0.006 0.000 0.842 78 D CB 0.208 41.001 40.800 -0.011 0.000 0.948 78 D HN 0.637 nan 8.370 nan 0.000 0.472 79 R N 0.037 120.542 120.500 0.009 0.000 2.090 79 R HA -0.042 4.301 4.340 0.004 0.000 0.219 79 R C 1.928 178.229 176.300 0.002 0.000 1.100 79 R CA 1.547 57.651 56.100 0.008 0.000 0.991 79 R CB 0.076 30.383 30.300 0.012 0.000 0.893 79 R HN 0.247 nan 8.270 nan 0.000 0.443 80 T N -4.149 110.405 114.554 -0.001 0.000 3.037 80 T HA 0.219 4.572 4.350 0.004 0.000 0.252 80 T C 1.329 176.021 174.700 -0.014 0.000 1.073 80 T CA 0.581 62.676 62.100 -0.008 0.000 1.091 80 T CB 0.733 69.595 68.868 -0.010 0.000 0.935 80 T HN 0.389 nan 8.240 nan 0.000 0.488 81 G N 1.388 110.181 108.800 -0.013 0.000 2.179 81 G HA2 -0.237 3.726 3.960 0.004 0.000 0.260 81 G HA3 -0.237 3.726 3.960 0.004 0.000 0.260 81 G C -0.236 174.643 174.900 -0.035 0.000 0.977 81 G CA 0.103 45.189 45.100 -0.024 0.000 0.641 81 G HN 0.670 nan 8.290 nan 0.000 0.533 82 E N 0.184 120.367 120.200 -0.029 0.000 2.344 82 E HA 0.398 4.750 4.350 0.004 0.000 0.270 82 E C 0.537 177.112 176.600 -0.042 0.000 1.021 82 E CA -0.472 55.906 56.400 -0.037 0.000 0.887 82 E CB 1.622 31.304 29.700 -0.030 0.000 0.997 82 E HN 0.120 nan 8.360 nan 0.000 0.429 83 V N 3.787 123.663 119.914 -0.063 0.000 2.521 83 V HA -0.040 4.083 4.120 0.004 0.000 0.286 83 V C 1.361 177.419 176.094 -0.060 0.000 1.034 83 V CA 0.721 62.973 62.300 -0.081 0.000 1.045 83 V CB 0.869 32.615 31.823 -0.128 0.000 0.974 83 V HN 0.941 nan 8.190 nan 0.000 0.480 84 T N 1.310 115.839 114.554 -0.040 0.000 3.000 84 T HA 0.234 4.587 4.350 0.004 0.000 0.248 84 T C 0.488 175.185 174.700 -0.005 0.000 1.034 84 T CA -0.036 62.054 62.100 -0.016 0.000 1.060 84 T CB 0.507 69.377 68.868 0.005 0.000 0.983 84 T HN 0.513 nan 8.240 nan 0.000 0.482 85 Q N 0.787 120.579 119.800 -0.014 0.000 2.340 85 Q HA 0.597 4.939 4.340 0.004 0.000 0.276 85 Q C -1.320 174.620 176.000 -0.100 0.000 1.048 85 Q CA -0.683 55.127 55.803 0.011 0.000 0.832 85 Q CB 3.116 31.936 28.738 0.137 0.000 1.373 85 Q HN 0.694 nan 8.270 nan 0.000 0.409 86 I N -1.643 118.808 120.570 -0.199 0.000 2.619 86 I HA 0.642 4.814 4.170 0.004 0.000 0.292 86 I C 0.158 175.967 176.117 -0.513 0.000 1.100 86 I CA -0.857 60.158 61.300 -0.475 0.000 1.043 86 I CB 2.240 39.813 38.000 -0.713 0.000 1.239 86 I HN 0.547 nan 8.210 nan 0.000 0.420 87 S N 2.455 117.690 115.700 -0.775 0.000 2.624 87 S HA 0.235 4.707 4.470 0.004 0.000 0.263 87 S C -0.192 173.810 174.600 -0.997 0.000 1.287 87 S CA -0.469 56.872 58.200 -1.432 0.000 0.990 87 S CB 1.292 63.520 63.200 -1.619 0.000 0.950 87 S HN 0.764 nan 8.310 nan 0.000 0.561 88 D N 0.197 119.668 120.400 -1.549 0.000 2.441 88 D HA 0.244 4.886 4.640 0.004 0.000 0.221 88 D C 0.552 176.643 176.300 -0.348 0.000 1.156 88 D CA -0.320 53.342 54.000 -0.563 0.000 0.896 88 D CB 0.504 41.188 40.800 -0.193 0.000 1.028 88 D HN 0.556 nan 8.370 nan 0.000 0.509 89 K N 0.990 121.191 120.400 -0.332 0.000 2.442 89 K HA -0.057 4.265 4.320 0.004 0.000 0.198 89 K C 1.462 177.942 176.600 -0.199 0.000 1.042 89 K CA 0.903 56.995 56.287 -0.325 0.000 0.958 89 K CB 0.162 32.311 32.500 -0.585 0.000 0.766 89 K HN 0.420 nan 8.250 nan 0.000 0.474 90 T N -1.668 112.799 114.554 -0.144 0.000 3.144 90 T HA 0.003 4.356 4.350 0.004 0.000 0.249 90 T C 0.093 174.787 174.700 -0.010 0.000 1.089 90 T CA -0.196 61.858 62.100 -0.076 0.000 0.989 90 T CB 0.084 68.915 68.868 -0.062 0.000 0.992 90 T HN -0.132 nan 8.240 nan 0.000 0.540 91 D N 2.131 122.548 120.400 0.029 0.000 2.454 91 D HA 0.296 4.939 4.640 0.004 0.000 0.247 91 D C -1.578 174.794 176.300 0.120 0.000 1.129 91 D CA -2.468 51.595 54.000 0.104 0.000 0.877 91 D CB 2.222 43.149 40.800 0.212 0.000 1.082 91 D HN -0.024 nan 8.370 nan 0.000 0.537 92 P HA -0.041 nan 4.420 nan 0.000 0.221 92 P C 0.998 178.363 177.300 0.107 0.000 1.145 92 P CA 0.572 63.715 63.100 0.070 0.000 0.795 92 P CB 0.344 32.066 31.700 0.037 0.000 0.775 93 G N -1.330 107.542 108.800 0.120 0.000 3.371 93 G HA2 -0.046 3.917 3.960 0.004 0.000 0.248 93 G HA3 -0.046 3.917 3.960 0.004 0.000 0.248 93 G C 0.092 175.083 174.900 0.152 0.000 1.161 93 G CA -0.548 44.618 45.100 0.109 0.000 0.796 93 G HN 0.256 nan 8.290 nan 0.000 0.539 94 W N 1.515 122.839 121.300 0.040 0.000 2.343 94 W HA 0.155 4.815 4.660 0.000 0.000 0.337 94 W C -1.090 175.483 176.519 0.090 0.000 1.320 94 W CA 0.144 57.526 57.345 0.061 0.000 1.290 94 W CB 0.754 30.250 29.460 0.060 0.000 1.206 94 W HN -0.196 nan 8.180 nan 0.000 0.565 95 V N 8.017 127.552 119.914 -0.632 0.000 2.368 95 V HA -0.023 4.099 4.120 0.004 0.000 0.266 95 V C 0.352 176.164 176.094 -0.470 0.000 1.045 95 V CA -0.425 61.628 62.300 -0.411 0.000 0.899 95 V CB 0.583 32.204 31.823 -0.336 0.000 1.006 95 V HN 0.386 nan 8.190 nan 0.000 0.470 96 D N 3.100 123.541 120.400 0.067 0.000 2.423 96 D HA -0.001 4.641 4.640 0.004 0.000 0.238 96 D C 0.208 176.656 176.300 0.246 0.000 1.142 96 D CA 0.036 54.298 54.000 0.437 0.000 0.884 96 D CB 0.689 41.798 40.800 0.514 0.000 1.199 96 D HN 0.524 nan 8.370 nan 0.000 0.438 97 D N 0.408 121.006 120.400 0.329 0.000 2.389 97 D HA -0.075 4.567 4.640 0.004 0.000 0.263 97 D C 1.116 177.488 176.300 0.120 0.000 1.255 97 D CA 0.004 54.105 54.000 0.169 0.000 0.914 97 D CB 0.471 41.370 40.800 0.165 0.000 1.116 97 D HN 0.224 nan 8.370 nan 0.000 0.502 98 S N 4.001 119.755 115.700 0.091 0.000 2.469 98 S HA -0.165 4.308 4.470 0.004 0.000 0.238 98 S C 1.554 176.195 174.600 0.069 0.000 0.998 98 S CA 0.567 58.822 58.200 0.090 0.000 0.957 98 S CB -0.062 63.173 63.200 0.058 0.000 0.764 98 S HN 0.547 nan 8.310 nan 0.000 0.514 99 R N 0.237 120.762 120.500 0.041 0.000 2.275 99 R HA 0.345 4.687 4.340 0.004 0.000 0.199 99 R C 0.245 176.524 176.300 -0.036 0.000 0.989 99 R CA 0.119 56.233 56.100 0.023 0.000 1.016 99 R CB -0.293 30.030 30.300 0.039 0.000 0.918 99 R HN 0.447 nan 8.270 nan 0.000 0.473 100 I N 2.197 122.697 120.570 -0.115 0.000 2.710 100 I HA -0.106 4.066 4.170 0.004 0.000 0.286 100 I C 0.340 176.259 176.117 -0.330 0.000 1.181 100 I CA 0.654 61.738 61.300 -0.361 0.000 1.430 100 I CB 0.603 38.177 38.000 -0.710 0.000 1.367 100 I HN 0.052 nan 8.210 nan 0.000 0.577 101 Q N 5.929 125.515 119.800 -0.357 0.000 2.421 101 Q HA 0.201 4.544 4.340 0.004 0.000 0.242 101 Q C -1.351 174.492 176.000 -0.262 0.000 1.024 101 Q CA -0.457 55.230 55.803 -0.195 0.000 0.891 101 Q CB 0.800 29.459 28.738 -0.131 0.000 1.222 101 Q HN 0.438 nan 8.270 nan 0.000 0.483 102 W N 1.660 122.911 121.300 -0.081 0.000 2.251 102 W HA 0.442 5.104 4.660 0.003 0.000 0.329 102 W C 1.208 177.691 176.519 -0.061 0.000 1.234 102 W CA 0.846 58.143 57.345 -0.080 0.000 1.228 102 W CB 0.652 30.076 29.460 -0.061 0.000 1.135 102 W HN 0.910 nan 8.180 nan 0.000 0.576 103 G N 2.126 111.046 108.800 0.200 0.000 2.601 103 G HA2 -0.279 3.683 3.960 0.004 0.000 0.252 103 G HA3 -0.279 3.683 3.960 0.004 0.000 0.252 103 G C -0.338 174.582 174.900 0.034 0.000 1.294 103 G CA -0.652 44.510 45.100 0.104 0.000 0.912 103 G HN 0.563 nan 8.290 nan 0.000 0.574 104 N N 1.314 120.031 118.700 0.028 0.000 2.499 104 N HA 0.337 5.080 4.740 0.004 0.000 0.281 104 N C 0.690 176.207 175.510 0.011 0.000 1.098 104 N CA -0.073 52.982 53.050 0.009 0.000 0.979 104 N CB 1.231 39.724 38.487 0.010 0.000 1.121 104 N HN 0.577 nan 8.380 nan 0.000 0.466 105 K N 0.000 120.400 120.400 -0.000 0.000 2.780 105 K HA 0.000 4.323 4.320 0.004 0.000 0.191 105 K CA 0.000 56.290 56.287 0.004 0.000 0.838 105 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543