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_A 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 5.929 126.295 120.400 -0.056 0.000 2.376 13 K HA 0.724 5.048 4.320 0.005 0.000 0.257 13 K C -1.266 175.300 176.600 -0.055 0.000 0.939 13 K CA -0.559 55.699 56.287 -0.049 0.000 0.809 13 K CB 2.273 34.749 32.500 -0.041 0.000 1.121 13 K HN 0.477 nan 8.250 nan 0.000 0.425 14 I N 3.583 124.122 120.570 -0.052 0.000 2.382 14 I HA 0.112 4.286 4.170 0.005 0.000 0.285 14 I C -0.121 175.969 176.117 -0.045 0.000 1.007 14 I CA -0.900 60.367 61.300 -0.055 0.000 1.142 14 I CB 1.293 39.261 38.000 -0.055 0.000 1.289 14 I HN 0.678 nan 8.210 nan 0.000 0.453 15 D N 4.205 124.578 120.400 -0.045 0.000 2.433 15 D HA 0.017 4.660 4.640 0.005 0.000 0.255 15 D C 0.862 177.142 176.300 -0.033 0.000 1.226 15 D CA -0.444 53.532 54.000 -0.040 0.000 1.015 15 D CB 0.707 41.480 40.800 -0.045 0.000 1.091 15 D HN 0.538 nan 8.370 nan 0.000 0.527 16 Q N -0.610 119.172 119.800 -0.029 0.000 2.096 16 Q HA -0.252 4.091 4.340 0.005 0.000 0.204 16 Q C 1.852 177.844 176.000 -0.014 0.000 0.982 16 Q CA 1.561 57.353 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 0.548 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 -0.171 4.152 4.320 0.005 0.000 0.210 17 K C 2.003 178.596 176.600 -0.012 0.000 1.049 17 K CA 1.433 57.715 56.287 -0.008 0.000 0.929 17 K CB -0.087 32.409 32.500 -0.006 0.000 0.714 17 K HN 0.232 nan 8.250 nan 0.000 0.440 18 I N 1.601 122.155 120.570 -0.027 0.000 2.286 18 I HA -0.223 3.950 4.170 0.005 0.000 0.248 18 I C 2.400 178.497 176.117 -0.032 0.000 1.115 18 I CA 1.170 62.445 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 0.240 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 -0.123 4.220 4.340 0.005 0.000 0.238 19 R C 2.312 178.612 176.300 0.000 0.000 1.136 19 R CA 1.452 57.545 56.100 -0.012 0.000 0.959 19 R CB -1.244 29.050 30.300 -0.011 0.000 0.856 19 R HN 0.442 nan 8.270 nan 0.000 0.437 20 G N 0.536 109.337 108.800 0.001 0.000 2.422 20 G HA2 -0.243 3.720 3.960 0.005 0.000 0.218 20 G HA3 -0.243 3.720 3.960 0.005 0.000 0.218 20 G C 1.337 176.247 174.900 0.017 0.000 1.140 20 G CA 0.161 45.267 45.100 0.010 0.000 0.775 20 G HN 0.377 nan 8.290 nan 0.000 0.545 21 Q N -0.636 119.173 119.800 0.013 0.000 2.245 21 Q HA 0.168 4.512 4.340 0.005 0.000 0.201 21 Q C 2.574 178.596 176.000 0.038 0.000 0.955 21 Q CA 0.341 56.157 55.803 0.022 0.000 0.870 21 Q CB -0.141 28.602 28.738 0.009 0.000 0.945 21 Q HN 0.448 nan 8.270 nan 0.000 0.461 22 M N 1.158 120.781 119.600 0.037 0.000 2.110 22 M HA -0.194 4.289 4.480 0.005 0.000 0.257 22 M C -0.767 175.589 176.300 0.094 0.000 1.071 22 M CA 2.195 57.548 55.300 0.089 0.000 1.096 22 M CB -1.249 31.391 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 0.558 177.870 177.300 0.020 0.000 1.150 23 P CA 1.433 64.550 63.100 0.030 0.000 0.800 23 P CB -0.224 31.487 31.700 0.019 0.000 0.787 24 E N 0.282 120.500 120.200 0.029 0.000 2.106 24 E HA -0.084 4.269 4.350 0.005 0.000 0.192 24 E C 1.862 178.473 176.600 0.017 0.000 0.984 24 E CA 0.784 57.199 56.400 0.025 0.000 0.806 24 E CB -0.203 29.519 29.700 0.036 0.000 0.750 24 E HN 0.316 nan 8.360 nan 0.000 0.458 25 R N -0.390 120.130 120.500 0.034 0.000 2.393 25 R HA 0.144 4.487 4.340 0.005 0.000 0.244 25 R C 0.652 176.912 176.300 -0.066 0.000 0.920 25 R CA 0.439 56.547 56.100 0.013 0.000 1.076 25 R CB 0.895 31.229 30.300 0.057 0.000 1.119 25 R HN 0.203 nan 8.270 nan 0.000 0.524 26 G N 0.798 109.551 108.800 -0.078 0.000 2.147 26 G HA2 -0.239 3.724 3.960 0.005 0.000 0.244 26 G HA3 -0.239 3.724 3.960 0.005 0.000 0.244 26 G C -0.691 174.025 174.900 -0.306 0.000 1.005 26 G CA -0.155 44.819 45.100 -0.210 0.000 0.713 26 G HN 0.306 nan 8.290 nan 0.000 0.515 27 W N 0.809 122.057 121.300 -0.087 0.000 2.532 27 W HA 0.621 5.283 4.660 0.004 0.000 0.321 27 W C 0.836 177.319 176.519 -0.059 0.000 1.037 27 W CA -0.151 57.146 57.345 -0.079 0.000 1.220 27 W CB 1.434 30.836 29.460 -0.096 0.000 1.361 27 W HN 0.394 nan 8.180 nan 0.000 0.468 28 T N -1.947 112.717 114.554 0.183 0.000 2.912 28 T HA 0.252 4.606 4.350 0.005 0.000 0.280 28 T C 0.889 175.661 174.700 0.120 0.000 0.989 28 T CA -0.593 61.570 62.100 0.105 0.000 0.995 28 T CB 1.907 70.805 68.868 0.050 0.000 1.077 28 T HN 0.609 nan 8.240 nan 0.000 0.531 29 E N 0.099 120.336 120.200 0.061 0.000 2.110 29 E HA -0.199 4.154 4.350 0.005 0.000 0.193 29 E C 1.255 177.879 176.600 0.040 0.000 0.988 29 E CA 1.342 57.763 56.400 0.035 0.000 0.804 29 E CB -0.068 29.636 29.700 0.008 0.000 0.745 29 E HN 0.653 nan 8.360 nan 0.000 0.458 30 D N 0.775 121.200 120.400 0.041 0.000 2.144 30 D HA -0.155 4.488 4.640 0.005 0.000 0.199 30 D C 1.492 177.832 176.300 0.066 0.000 0.984 30 D CA 0.922 54.943 54.000 0.035 0.000 0.834 30 D CB -0.219 40.594 40.800 0.022 0.000 0.955 30 D HN 0.247 nan 8.370 nan 0.000 0.465 31 D N 0.615 121.082 120.400 0.112 0.000 2.097 31 D HA -0.093 4.550 4.640 0.005 0.000 0.195 31 D C 2.364 178.847 176.300 0.305 0.000 0.989 31 D CA 0.423 54.533 54.000 0.183 0.000 0.827 31 D CB -0.206 40.713 40.800 0.197 0.000 0.966 31 D HN 0.290 nan 8.370 nan 0.000 0.456 32 I N 0.934 121.667 120.570 0.271 0.000 2.179 32 I HA -0.258 3.915 4.170 0.005 0.000 0.242 32 I C 2.323 178.437 176.117 -0.005 0.000 1.088 32 I CA 1.147 62.491 61.300 0.074 0.000 1.357 32 I CB -0.150 37.791 38.000 -0.099 0.000 1.051 32 I HN -0.060 nan 8.210 nan 0.000 0.409 33 K N 0.596 120.991 120.400 -0.009 0.000 2.063 33 K HA -0.162 4.162 4.320 0.005 0.000 0.208 33 K C 1.901 178.486 176.600 -0.024 0.000 1.048 33 K CA 1.391 57.650 56.287 -0.046 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 0.251 118.968 118.700 0.029 0.000 2.142 34 N HA -0.104 4.639 4.740 0.005 0.000 0.186 34 N C 1.783 177.331 175.510 0.063 0.000 1.023 34 N CA 1.398 54.473 53.050 0.041 0.000 0.852 34 N CB -0.496 38.023 38.487 0.054 0.000 0.998 34 N HN 0.125 nan 8.380 nan 0.000 0.424 35 T N 1.171 115.795 114.554 0.116 0.000 2.746 35 T HA -0.034 4.319 4.350 0.005 0.000 0.267 35 T C 2.165 176.919 174.700 0.091 0.000 1.039 35 T CA 0.726 62.926 62.100 0.167 0.000 1.142 35 T CB -0.193 68.864 68.868 0.316 0.000 0.866 35 T HN -0.032 nan 8.240 nan 0.000 0.444 36 V N 2.258 122.115 119.914 -0.094 0.000 2.343 36 V HA -0.163 3.960 4.120 0.005 0.000 0.247 36 V C 2.779 178.766 176.094 -0.178 0.000 1.051 36 V CA 1.987 64.034 62.300 -0.422 0.000 1.036 36 V CB -0.906 30.532 31.823 -0.643 0.000 0.654 36 V HN 0.661 nan 8.190 nan 0.000 0.451 37 S N -0.002 115.650 115.700 -0.080 0.000 2.442 37 S HA -0.257 4.216 4.470 0.005 0.000 0.236 37 S C 1.761 176.386 174.600 0.041 0.000 1.007 37 S CA 1.810 59.999 58.200 -0.019 0.000 0.965 37 S CB -1.053 62.139 63.200 -0.013 0.000 0.773 37 S HN 0.743 nan 8.310 nan 0.000 0.504 38 N N 1.409 120.154 118.700 0.076 0.000 2.381 38 N HA 0.157 4.900 4.740 0.005 0.000 0.182 38 N C 0.632 176.220 175.510 0.131 0.000 1.025 38 N CA 0.536 53.646 53.050 0.101 0.000 0.888 38 N CB -0.050 38.509 38.487 0.120 0.000 0.965 38 N HN 0.656 nan 8.380 nan 0.000 0.438 39 G N -0.612 108.307 108.800 0.199 0.000 2.539 39 G HA2 0.130 4.094 3.960 0.005 0.000 0.686 39 G HA3 0.130 4.094 3.960 0.005 0.000 0.686 39 G C -0.770 174.288 174.900 0.262 0.000 1.258 39 G CA -0.453 44.780 45.100 0.222 0.000 0.846 39 G HN 0.378 nan 8.290 nan 0.000 0.647 40 A N 0.193 123.074 122.820 0.103 0.000 2.498 40 A HA 0.688 5.011 4.320 0.005 0.000 0.239 40 A C 1.528 179.038 177.584 -0.124 0.000 1.068 40 A CA 1.502 53.387 52.037 -0.254 0.000 0.766 40 A CB 0.193 19.017 19.000 -0.293 0.000 1.003 40 A HN 2.347 nan 8.150 nan 0.000 0.497 41 T N -0.903 113.547 114.554 -0.173 0.000 3.016 41 T HA 0.553 4.906 4.350 0.005 0.000 0.271 41 T C 0.599 175.264 174.700 -0.059 0.000 0.968 41 T CA 0.570 62.671 62.100 0.002 0.000 0.891 41 T CB 0.073 69.060 68.868 0.199 0.000 1.149 41 T HN 1.930 nan 8.240 nan 0.000 0.524 42 G N 0.907 109.528 108.800 -0.298 0.000 2.430 42 G HA2 0.519 4.483 3.960 0.005 0.000 0.300 42 G HA3 0.519 4.483 3.960 0.005 0.000 0.300 42 G C -1.343 173.275 174.900 -0.469 0.000 1.330 42 G CA -0.116 44.743 45.100 -0.402 0.000 0.813 42 G HN 0.680 nan 8.290 nan 0.000 0.487 43 T N -2.739 111.530 114.554 -0.474 0.000 2.906 43 T HA 0.859 5.213 4.350 0.005 0.000 0.295 43 T C -0.181 174.200 174.700 -0.531 0.000 1.075 43 T CA 0.079 61.891 62.100 -0.480 0.000 1.005 43 T CB 1.957 70.574 68.868 -0.417 0.000 1.136 43 T HN 1.613 nan 8.240 nan 0.000 0.498 44 S N -0.166 115.169 115.700 -0.607 0.000 3.070 44 S HA 0.876 5.349 4.470 0.005 0.000 0.320 44 S C -2.116 171.961 174.600 -0.871 0.000 1.215 44 S CA -0.793 57.083 58.200 -0.540 0.000 0.956 44 S CB 0.753 63.766 63.200 -0.312 0.000 1.337 44 S HN 0.653 nan 8.310 nan 0.000 0.639 45 F N 1.038 120.943 119.950 -0.075 0.000 2.645 45 F HA 0.468 4.998 4.527 0.005 0.000 0.310 45 F C -1.063 174.718 175.800 -0.031 0.000 1.102 45 F CA -0.745 57.225 58.000 -0.049 0.000 0.952 45 F CB 1.708 40.684 39.000 -0.040 0.000 1.326 45 F HN 0.474 nan 8.300 nan 0.000 0.456 46 D N 1.868 122.377 120.400 0.181 0.000 2.462 46 D HA 0.273 4.917 4.640 0.005 0.000 0.249 46 D C -1.143 175.218 176.300 0.101 0.000 1.117 46 D CA -0.334 53.726 54.000 0.100 0.000 0.900 46 D CB 0.451 41.284 40.800 0.055 0.000 1.039 46 D HN 0.411 nan 8.370 nan 0.000 0.516 47 K N 3.530 123.983 120.400 0.089 0.000 2.478 47 K HA 0.427 4.750 4.320 0.005 0.000 0.236 47 K C -0.175 176.447 176.600 0.038 0.000 1.021 47 K CA -0.562 55.755 56.287 0.049 0.000 1.010 47 K CB 1.605 34.118 32.500 0.022 0.000 1.331 47 K HN 0.117 nan 8.250 nan 0.000 0.470 48 R N 1.066 121.586 120.500 0.034 0.000 2.599 48 R HA 0.262 4.605 4.340 0.005 0.000 0.295 48 R C -0.067 176.252 176.300 0.033 0.000 0.963 48 R CA -0.583 55.536 56.100 0.033 0.000 0.883 48 R CB 1.925 32.244 30.300 0.030 0.000 1.171 48 R HN 0.622 nan 8.270 nan 0.000 0.450 49 S N 2.359 118.081 115.700 0.036 0.000 2.589 49 S HA 0.123 4.596 4.470 0.005 0.000 0.265 49 S C -1.794 172.843 174.600 0.062 0.000 1.342 49 S CA -1.017 57.207 58.200 0.040 0.000 1.005 49 S CB 0.882 64.105 63.200 0.037 0.000 0.909 49 S HN 0.349 nan 8.310 nan 0.000 0.555 50 P HA -0.112 nan 4.420 nan 0.000 0.216 50 P C 1.018 178.450 177.300 0.221 0.000 1.153 50 P CA 1.465 64.636 63.100 0.119 0.000 0.858 50 P CB 0.005 31.760 31.700 0.091 0.000 0.789 51 K N -0.549 119.953 120.400 0.171 0.000 2.283 51 K HA -0.078 4.246 4.320 0.005 0.000 0.202 51 K C 1.474 178.223 176.600 0.249 0.000 1.048 51 K CA 0.826 57.249 56.287 0.227 0.000 0.948 51 K CB -0.131 32.421 32.500 0.088 0.000 0.742 51 K HN 0.078 nan 8.250 nan 0.000 0.458 52 K N 0.783 121.268 120.400 0.141 0.000 2.458 52 K HA 0.002 4.325 4.320 0.005 0.000 0.194 52 K C 0.759 177.377 176.600 0.031 0.000 1.024 52 K CA 0.644 56.981 56.287 0.083 0.000 1.108 52 K CB 0.579 33.112 32.500 0.056 0.000 0.846 52 K HN 0.183 nan 8.250 nan 0.000 0.518 53 T N -0.210 114.348 114.554 0.006 0.000 3.438 53 T HA 0.246 4.599 4.350 0.005 0.000 0.244 53 T C -2.565 171.901 174.700 -0.390 0.000 1.269 53 T CA -1.849 60.181 62.100 -0.117 0.000 1.371 53 T CB 0.809 69.641 68.868 -0.060 0.000 1.002 53 T HN -0.119 nan 8.240 nan 0.000 0.637 54 P HA 0.238 nan 4.420 nan 0.000 0.272 54 P C -1.926 175.114 177.300 -0.432 0.000 1.223 54 P CA -1.062 61.514 63.100 -0.874 0.000 0.784 54 P CB 1.064 32.500 31.700 -0.440 0.000 0.923 55 P HA -0.004 nan 4.420 nan 0.000 0.257 55 P C 0.590 177.663 177.300 -0.379 0.000 1.241 55 P CA 0.554 63.411 63.100 -0.406 0.000 0.816 55 P CB 0.029 31.649 31.700 -0.133 0.000 1.150 56 D N -1.108 119.106 120.400 -0.310 0.000 2.149 56 D HA -0.236 4.407 4.640 0.005 0.000 0.201 56 D C 0.140 176.432 176.300 -0.012 0.000 0.972 56 D CA 0.358 54.287 54.000 -0.118 0.000 0.835 56 D CB -1.165 39.588 40.800 -0.078 0.000 0.966 56 D HN -0.042 nan 8.370 nan 0.000 0.476 57 Y N -0.572 119.730 120.300 0.003 0.000 3.589 57 Y HA -0.199 4.354 4.550 0.005 0.000 0.218 57 Y C 0.781 176.683 175.900 0.003 0.000 1.234 57 Y CA 0.019 58.121 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 -0.693 120.579 121.223 0.082 0.000 2.416 58 L HA 0.379 4.722 4.340 0.005 0.000 0.216 58 L C 1.601 178.500 176.870 0.048 0.000 1.098 58 L CA 0.558 55.433 54.840 0.058 0.000 0.840 58 L CB -0.137 41.939 42.059 0.028 0.000 0.981 58 L HN 0.575 nan 8.230 nan 0.000 0.462 59 G N 1.137 109.963 108.800 0.043 0.000 2.781 59 G HA2 -0.141 3.822 3.960 0.005 0.000 0.683 59 G HA3 -0.141 3.822 3.960 0.005 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 0.093 120.607 120.500 0.023 0.000 2.651 60 R HA 0.619 4.963 4.340 0.005 0.000 0.278 60 R C -0.773 175.544 176.300 0.028 0.000 1.010 60 R CA -1.055 55.059 56.100 0.024 0.000 0.896 60 R CB 1.852 32.166 30.300 0.025 0.000 1.211 60 R HN 0.745 nan 8.270 nan 0.000 0.456 61 N N 1.391 120.110 118.700 0.031 0.000 2.697 61 N HA 0.147 4.890 4.740 0.005 0.000 0.253 61 N C -1.700 173.845 175.510 0.058 0.000 1.604 61 N CA -0.105 52.963 53.050 0.030 0.000 0.772 61 N CB 0.596 39.084 38.487 0.002 0.000 1.267 61 N HN 0.424 nan 8.380 nan 0.000 0.510 62 D N 0.400 120.859 120.400 0.098 0.000 2.433 62 D HA 0.461 5.104 4.640 0.005 0.000 0.236 62 D C -2.625 173.795 176.300 0.200 0.000 1.026 62 D CA -1.310 52.760 54.000 0.116 0.000 0.884 62 D CB 1.996 42.834 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 -1.209 176.038 177.300 -0.088 0.000 1.231 63 P CA -0.184 62.941 63.100 0.043 0.000 0.790 63 P CB 0.791 32.497 31.700 0.009 0.000 0.951 64 A N 1.438 124.097 122.820 -0.267 0.000 2.454 64 A HA 0.747 5.071 4.320 0.005 0.000 0.302 64 A C -0.787 176.626 177.584 -0.285 0.000 1.079 64 A CA -0.366 51.554 52.037 -0.195 0.000 0.731 64 A CB 1.078 19.991 19.000 -0.144 0.000 1.299 64 A HN 0.405 nan 8.150 nan 0.000 0.413 65 T N 0.945 115.371 114.554 -0.213 0.000 2.856 65 T HA 0.556 4.909 4.350 0.005 0.000 0.283 65 T C -0.423 174.005 174.700 -0.454 0.000 1.008 65 T CA -0.348 61.526 62.100 -0.376 0.000 0.997 65 T CB 1.421 70.051 68.868 -0.397 0.000 0.992 65 T HN 0.507 nan 8.240 nan 0.000 0.454 66 V N 3.432 122.989 119.914 -0.594 0.000 2.481 66 V HA 0.504 4.628 4.120 0.005 0.000 0.286 66 V C -1.111 174.627 176.094 -0.592 0.000 1.042 66 V CA -0.643 61.361 62.300 -0.493 0.000 0.928 66 V CB 0.613 32.035 31.823 -0.668 0.000 0.986 66 V HN 0.796 nan 8.190 nan 0.000 0.462 67 Y N 1.697 121.983 120.300 -0.024 0.000 2.499 67 Y HA 0.799 5.352 4.550 0.005 0.000 0.347 67 Y C 0.686 176.701 175.900 0.192 0.000 0.987 67 Y CA 0.298 58.434 58.100 0.060 0.000 1.044 67 Y CB 2.246 40.722 38.460 0.026 0.000 1.245 67 Y HN 1.018 nan 8.280 nan 0.000 0.461 68 G N 0.804 109.831 108.800 0.378 0.000 2.582 68 G HA2 0.069 4.032 3.960 0.005 0.000 0.222 68 G HA3 0.069 4.032 3.960 0.005 0.000 0.222 68 G C -1.010 174.161 174.900 0.452 0.000 1.311 68 G CA -0.562 44.782 45.100 0.406 0.000 0.915 68 G HN 0.702 nan 8.290 nan 0.000 0.528 69 S N 0.720 116.669 115.700 0.415 0.000 2.715 69 S HA 0.812 5.285 4.470 0.005 0.000 0.307 69 S C -2.886 171.894 174.600 0.300 0.000 1.119 69 S CA -1.049 57.315 58.200 0.272 0.000 0.937 69 S CB 2.229 65.496 63.200 0.112 0.000 1.150 69 S HN 0.646 nan 8.310 nan 0.000 0.521 70 P HA 0.181 nan 4.420 nan 0.000 0.262 70 P C 0.920 178.376 177.300 0.260 0.000 1.182 70 P CA 1.429 64.539 63.100 0.016 0.000 0.761 70 P CB 0.051 31.577 31.700 -0.290 0.000 0.795 71 G N 3.033 112.126 108.800 0.490 0.000 2.267 71 G HA2 -0.299 3.664 3.960 0.005 0.000 0.257 71 G HA3 -0.299 3.664 3.960 0.005 0.000 0.257 71 G C 0.169 175.107 174.900 0.062 0.000 0.998 71 G CA 0.110 45.393 45.100 0.304 0.000 0.620 71 G HN 0.572 nan 8.290 nan 0.000 0.529 72 K N 0.028 120.543 120.400 0.191 0.000 3.029 72 K HA 0.482 4.805 4.320 0.005 0.000 0.169 72 K C -0.675 176.216 176.600 0.485 0.000 1.090 72 K CA -0.538 55.854 56.287 0.175 0.000 0.883 72 K CB 0.686 33.219 32.500 0.055 0.000 1.080 72 K HN 0.581 nan 8.250 nan 0.000 0.613 73 Y N -1.777 118.801 120.300 0.464 0.000 2.605 73 Y HA 0.761 5.315 4.550 0.007 0.000 0.343 73 Y C -0.635 175.278 175.900 0.022 0.000 1.036 73 Y CA -1.626 56.673 58.100 0.331 0.000 1.065 73 Y CB 1.099 39.769 38.460 0.351 0.000 1.288 73 Y HN -0.090 nan 8.280 nan 0.000 0.481 74 V N -0.493 119.507 119.914 0.144 0.000 2.876 74 V HA 0.893 5.017 4.120 0.005 0.000 0.312 74 V C -1.444 174.723 176.094 0.121 0.000 1.085 74 V CA -1.089 61.140 62.300 -0.118 0.000 0.945 74 V CB 1.247 32.809 31.823 -0.435 0.000 1.017 74 V HN 0.825 nan 8.190 nan 0.000 0.428 75 V N 3.524 123.474 119.914 0.060 0.000 2.555 75 V HA 0.742 4.865 4.120 0.005 0.000 0.302 75 V C -0.323 175.792 176.094 0.035 0.000 1.038 75 V CA -0.496 61.834 62.300 0.049 0.000 0.887 75 V CB 1.756 33.591 31.823 0.020 0.000 0.991 75 V HN 0.844 nan 8.190 nan 0.000 0.434 76 V N 3.397 123.360 119.914 0.082 0.000 2.588 76 V HA 0.425 4.548 4.120 0.005 0.000 0.304 76 V C 0.013 176.127 176.094 0.033 0.000 1.042 76 V CA -0.905 61.432 62.300 0.062 0.000 0.877 76 V CB 2.066 33.957 31.823 0.112 0.000 0.996 76 V HN 0.899 nan 8.190 nan 0.000 0.425 77 N N 3.061 121.765 118.700 0.007 0.000 2.452 77 N HA 0.005 4.748 4.740 0.005 0.000 0.266 77 N C 0.597 176.112 175.510 0.008 0.000 1.209 77 N CA 0.128 53.179 53.050 0.002 0.000 0.929 77 N CB 1.382 39.870 38.487 0.002 0.000 1.063 77 N HN 0.629 nan 8.380 nan 0.000 0.472 78 D N 3.029 123.430 120.400 0.002 0.000 2.178 78 D HA -0.140 4.504 4.640 0.005 0.000 0.201 78 D C 1.591 177.896 176.300 0.009 0.000 0.980 78 D CA 1.050 55.054 54.000 0.007 0.000 0.842 78 D CB 0.207 41.001 40.800 -0.010 0.000 0.948 78 D HN 0.638 nan 8.370 nan 0.000 0.472 79 R N 0.048 120.553 120.500 0.009 0.000 2.090 79 R HA -0.043 4.301 4.340 0.005 0.000 0.219 79 R C 1.930 178.231 176.300 0.002 0.000 1.100 79 R CA 1.555 57.660 56.100 0.008 0.000 0.991 79 R CB 0.071 30.378 30.300 0.013 0.000 0.893 79 R HN 0.246 nan 8.270 nan 0.000 0.443 80 T N -4.139 110.414 114.554 -0.000 0.000 3.037 80 T HA 0.219 4.573 4.350 0.005 0.000 0.252 80 T C 1.328 176.019 174.700 -0.014 0.000 1.073 80 T CA 0.577 62.672 62.100 -0.008 0.000 1.091 80 T CB 0.731 69.593 68.868 -0.010 0.000 0.935 80 T HN 0.391 nan 8.240 nan 0.000 0.488 81 G N 1.390 110.182 108.800 -0.013 0.000 2.179 81 G HA2 -0.238 3.725 3.960 0.005 0.000 0.260 81 G HA3 -0.238 3.725 3.960 0.005 0.000 0.260 81 G C -0.236 174.644 174.900 -0.035 0.000 0.977 81 G CA 0.108 45.194 45.100 -0.024 0.000 0.641 81 G HN 0.671 nan 8.290 nan 0.000 0.533 82 E N 0.183 120.366 120.200 -0.029 0.000 2.344 82 E HA 0.397 4.751 4.350 0.005 0.000 0.270 82 E C 0.539 177.114 176.600 -0.042 0.000 1.021 82 E CA -0.474 55.904 56.400 -0.037 0.000 0.887 82 E CB 1.620 31.301 29.700 -0.030 0.000 0.997 82 E HN 0.121 nan 8.360 nan 0.000 0.429 83 V N 3.792 123.668 119.914 -0.063 0.000 2.521 83 V HA -0.040 4.083 4.120 0.005 0.000 0.286 83 V C 1.362 177.419 176.094 -0.060 0.000 1.034 83 V CA 0.727 62.979 62.300 -0.081 0.000 1.045 83 V CB 0.868 32.614 31.823 -0.129 0.000 0.974 83 V HN 0.941 nan 8.190 nan 0.000 0.480 84 T N 1.309 115.838 114.554 -0.041 0.000 3.000 84 T HA 0.234 4.588 4.350 0.005 0.000 0.248 84 T C 0.488 175.185 174.700 -0.005 0.000 1.034 84 T CA -0.038 62.053 62.100 -0.016 0.000 1.060 84 T CB 0.508 69.379 68.868 0.005 0.000 0.983 84 T HN 0.512 nan 8.240 nan 0.000 0.482 85 Q N 0.792 120.583 119.800 -0.014 0.000 2.340 85 Q HA 0.596 4.940 4.340 0.005 0.000 0.276 85 Q C -1.318 174.622 176.000 -0.100 0.000 1.048 85 Q CA -0.683 55.127 55.803 0.011 0.000 0.832 85 Q CB 3.118 31.938 28.738 0.137 0.000 1.373 85 Q HN 0.694 nan 8.270 nan 0.000 0.409 86 I N -1.633 118.818 120.570 -0.199 0.000 2.619 86 I HA 0.641 4.814 4.170 0.005 0.000 0.292 86 I C 0.162 175.971 176.117 -0.514 0.000 1.100 86 I CA -0.857 60.158 61.300 -0.476 0.000 1.043 86 I CB 2.237 39.808 38.000 -0.715 0.000 1.239 86 I HN 0.546 nan 8.210 nan 0.000 0.420 87 S N 2.464 117.699 115.700 -0.776 0.000 2.624 87 S HA 0.232 4.705 4.470 0.005 0.000 0.263 87 S C -0.189 173.813 174.600 -0.997 0.000 1.287 87 S CA -0.471 56.868 58.200 -1.434 0.000 0.990 87 S CB 1.286 63.514 63.200 -1.621 0.000 0.950 87 S HN 0.763 nan 8.310 nan 0.000 0.561 88 D N 0.201 119.672 120.400 -1.549 0.000 2.441 88 D HA 0.242 4.885 4.640 0.005 0.000 0.221 88 D C 0.550 176.641 176.300 -0.348 0.000 1.156 88 D CA -0.319 53.344 54.000 -0.561 0.000 0.896 88 D CB 0.504 41.190 40.800 -0.190 0.000 1.028 88 D HN 0.556 nan 8.370 nan 0.000 0.509 89 K N 1.002 121.203 120.400 -0.331 0.000 2.442 89 K HA -0.056 4.267 4.320 0.005 0.000 0.198 89 K C 1.457 177.937 176.600 -0.199 0.000 1.042 89 K CA 0.894 56.987 56.287 -0.325 0.000 0.958 89 K CB 0.164 32.313 32.500 -0.585 0.000 0.766 89 K HN 0.420 nan 8.250 nan 0.000 0.474 90 T N -1.685 112.783 114.554 -0.144 0.000 3.144 90 T HA 0.005 4.358 4.350 0.005 0.000 0.249 90 T C 0.091 174.785 174.700 -0.010 0.000 1.089 90 T CA -0.204 61.850 62.100 -0.076 0.000 0.989 90 T CB 0.087 68.918 68.868 -0.062 0.000 0.992 90 T HN -0.132 nan 8.240 nan 0.000 0.540 91 D N 2.141 122.559 120.400 0.029 0.000 2.454 91 D HA 0.296 4.939 4.640 0.005 0.000 0.247 91 D C -1.575 174.797 176.300 0.120 0.000 1.129 91 D CA -2.463 51.599 54.000 0.104 0.000 0.877 91 D CB 2.221 43.149 40.800 0.213 0.000 1.082 91 D HN -0.023 nan 8.370 nan 0.000 0.537 92 P HA -0.043 nan 4.420 nan 0.000 0.221 92 P C 0.999 178.363 177.300 0.107 0.000 1.145 92 P CA 0.575 63.717 63.100 0.070 0.000 0.795 92 P CB 0.343 32.065 31.700 0.037 0.000 0.775 93 G N -1.323 107.548 108.800 0.120 0.000 3.371 93 G HA2 -0.045 3.918 3.960 0.005 0.000 0.248 93 G HA3 -0.045 3.918 3.960 0.005 0.000 0.248 93 G C 0.090 175.081 174.900 0.152 0.000 1.161 93 G CA -0.549 44.616 45.100 0.109 0.000 0.796 93 G HN 0.256 nan 8.290 nan 0.000 0.539 94 W N 1.512 122.836 121.300 0.039 0.000 2.343 94 W HA 0.157 4.818 4.660 0.002 0.000 0.337 94 W C -1.090 175.483 176.519 0.090 0.000 1.320 94 W CA 0.140 57.522 57.345 0.061 0.000 1.290 94 W CB 0.757 30.253 29.460 0.059 0.000 1.206 94 W HN -0.196 nan 8.180 nan 0.000 0.565 95 V N 8.020 127.554 119.914 -0.632 0.000 2.368 95 V HA -0.023 4.100 4.120 0.005 0.000 0.266 95 V C 0.353 176.165 176.094 -0.470 0.000 1.045 95 V CA -0.425 61.628 62.300 -0.412 0.000 0.899 95 V CB 0.581 32.202 31.823 -0.336 0.000 1.006 95 V HN 0.386 nan 8.190 nan 0.000 0.470 96 D N 3.101 123.541 120.400 0.067 0.000 2.423 96 D HA -0.002 4.642 4.640 0.005 0.000 0.238 96 D C 0.208 176.656 176.300 0.246 0.000 1.142 96 D CA 0.035 54.297 54.000 0.437 0.000 0.884 96 D CB 0.692 41.801 40.800 0.515 0.000 1.199 96 D HN 0.523 nan 8.370 nan 0.000 0.438 97 D N 0.414 121.011 120.400 0.329 0.000 2.389 97 D HA -0.076 4.568 4.640 0.005 0.000 0.263 97 D C 1.116 177.488 176.300 0.119 0.000 1.255 97 D CA 0.005 54.106 54.000 0.168 0.000 0.914 97 D CB 0.470 41.368 40.800 0.164 0.000 1.116 97 D HN 0.225 nan 8.370 nan 0.000 0.502 98 S N 3.996 119.750 115.700 0.090 0.000 2.469 98 S HA -0.164 4.309 4.470 0.005 0.000 0.238 98 S C 1.551 176.192 174.600 0.069 0.000 0.998 98 S CA 0.565 58.819 58.200 0.090 0.000 0.957 98 S CB -0.060 63.174 63.200 0.058 0.000 0.764 98 S HN 0.546 nan 8.310 nan 0.000 0.514 99 R N 0.233 120.758 120.500 0.041 0.000 2.275 99 R HA 0.346 4.689 4.340 0.005 0.000 0.199 99 R C 0.244 176.522 176.300 -0.036 0.000 0.989 99 R CA 0.114 56.228 56.100 0.023 0.000 1.016 99 R CB -0.291 30.032 30.300 0.039 0.000 0.918 99 R HN 0.447 nan 8.270 nan 0.000 0.473 100 I N 2.201 122.701 120.570 -0.116 0.000 2.710 100 I HA -0.106 4.067 4.170 0.005 0.000 0.286 100 I C 0.338 176.257 176.117 -0.331 0.000 1.181 100 I CA 0.655 61.738 61.300 -0.362 0.000 1.430 100 I CB 0.605 38.179 38.000 -0.711 0.000 1.367 100 I HN 0.052 nan 8.210 nan 0.000 0.577 101 Q N 5.938 125.523 119.800 -0.357 0.000 2.421 101 Q HA 0.201 4.545 4.340 0.005 0.000 0.242 101 Q C -1.354 174.489 176.000 -0.262 0.000 1.024 101 Q CA -0.459 55.227 55.803 -0.195 0.000 0.891 101 Q CB 0.796 29.456 28.738 -0.131 0.000 1.222 101 Q HN 0.438 nan 8.270 nan 0.000 0.483 102 W N 1.672 122.924 121.300 -0.081 0.000 2.251 102 W HA 0.440 5.103 4.660 0.004 0.000 0.329 102 W C 1.212 177.694 176.519 -0.061 0.000 1.234 102 W CA 0.851 58.148 57.345 -0.080 0.000 1.228 102 W CB 0.643 30.067 29.460 -0.060 0.000 1.135 102 W HN 0.911 nan 8.180 nan 0.000 0.576 103 G N 2.144 111.063 108.800 0.200 0.000 2.601 103 G HA2 -0.280 3.684 3.960 0.005 0.000 0.252 103 G HA3 -0.280 3.684 3.960 0.005 0.000 0.252 103 G C -0.335 174.585 174.900 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 1.320 120.037 118.700 0.028 0.000 2.499 104 N HA 0.337 5.080 4.740 0.005 0.000 0.281 104 N C 0.691 176.208 175.510 0.011 0.000 1.098 104 N CA -0.069 52.987 53.050 0.008 0.000 0.979 104 N CB 1.228 39.721 38.487 0.010 0.000 1.121 104 N HN 0.578 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 0.005 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 -0.003 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543