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 2ad7_1_D DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIANAKS SGNFVFDVK 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.000 1 Y C 0.000 175.845 175.900 -0.091 0.000 0.000 1 Y CA 0.000 58.018 58.100 -0.137 0.000 0.000 1 Y CB 0.000 38.338 38.460 -0.203 0.000 0.000 2 D N 1.911 122.200 120.400 -0.186 0.000 2.395 2 D HA 0.308 4.948 4.640 0.000 0.000 0.213 2 D C 1.639 177.763 176.300 -0.294 0.000 1.110 2 D CA 0.408 54.251 54.000 -0.262 0.000 0.835 2 D CB 0.290 41.019 40.800 -0.119 0.000 0.965 2 D HN 1.099 nan 8.370 nan 0.000 0.505 3 G N 0.795 109.405 108.800 -0.318 0.000 2.184 3 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 3 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 3 G C 0.939 175.834 174.900 -0.009 0.000 0.975 3 G CA 0.435 45.460 45.100 -0.126 0.000 0.642 3 G HN 0.368 nan 8.290 nan 0.000 0.536 4 Q N -0.087 119.704 119.800 -0.016 0.000 2.282 4 Q HA 0.168 4.508 4.340 0.000 0.000 0.206 4 Q C 0.608 176.619 176.000 0.018 0.000 0.878 4 Q CA 0.076 55.879 55.803 -0.000 0.000 0.944 4 Q CB 0.209 28.937 28.738 -0.016 0.000 1.100 4 Q HN 0.744 nan 8.270 nan 0.000 0.509 5 N N 0.614 119.335 118.700 0.036 0.000 2.621 5 N HA 0.215 4.955 4.740 0.000 0.000 0.237 5 N C -1.199 174.337 175.510 0.044 0.000 0.997 5 N CA -0.245 52.823 53.050 0.030 0.000 0.918 5 N CB 0.651 39.151 38.487 0.020 0.000 1.122 5 N HN -0.006 nan 8.380 nan 0.000 0.510 6 c N 3.375 122.000 118.600 0.042 0.000 2.295 6 c HA 0.245 4.815 4.570 0.000 0.000 0.331 6 c C 1.717 175.833 174.090 0.043 0.000 1.280 6 c CA -0.815 55.545 56.329 0.053 0.000 1.746 6 c CB 0.720 43.261 42.510 0.051 0.000 2.328 6 c HN 0.738 nan 8.230 nan 0.000 0.521 7 K N 1.412 121.843 120.400 0.051 0.000 2.217 7 K HA 0.092 4.412 4.320 0.000 0.000 0.202 7 K C 0.294 176.918 176.600 0.040 0.000 1.051 7 K CA 1.136 57.449 56.287 0.043 0.000 0.952 7 K CB 0.351 32.883 32.500 0.053 0.000 0.736 7 K HN 0.659 nan 8.250 nan 0.000 0.453 8 E N 0.248 120.476 120.200 0.045 0.000 2.412 8 E HA 0.321 4.671 4.350 0.000 0.000 0.279 8 E C -2.910 173.714 176.600 0.039 0.000 0.984 8 E CA -2.563 53.859 56.400 0.038 0.000 0.788 8 E CB 1.783 31.506 29.700 0.037 0.000 1.277 8 E HN -0.192 nan 8.360 nan 0.000 0.455 9 P HA 0.099 nan 4.420 nan 0.000 0.263 9 P C 0.632 177.953 177.300 0.035 0.000 1.195 9 P CA 1.175 64.293 63.100 0.030 0.000 0.762 9 P CB 0.232 31.945 31.700 0.023 0.000 0.799 10 G N 2.391 111.215 108.800 0.041 0.000 2.179 10 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 10 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 10 G C 0.293 175.230 174.900 0.061 0.000 0.977 10 G CA -0.160 44.967 45.100 0.045 0.000 0.641 10 G HN 0.650 nan 8.290 nan 0.000 0.533 11 N N -0.164 118.579 118.700 0.072 0.000 2.716 11 N HA 0.455 5.195 4.740 0.000 0.000 0.253 11 N C 0.538 176.122 175.510 0.122 0.000 1.170 11 N CA -0.024 53.085 53.050 0.098 0.000 0.807 11 N CB 0.244 38.780 38.487 0.081 0.000 1.183 11 N HN 0.139 nan 8.380 nan 0.000 0.524 12 c N 1.553 120.249 118.600 0.161 0.000 3.243 12 c HA 0.295 4.865 4.570 0.000 0.000 0.286 12 c C 0.788 175.022 174.090 0.239 0.000 1.373 12 c CA -1.004 55.425 56.329 0.167 0.000 1.749 12 c CB -1.955 40.639 42.510 0.141 0.000 2.313 12 c HN 0.750 nan 8.230 nan 0.000 0.644 13 W N 3.301 124.643 121.300 0.070 0.000 2.193 13 W HA 0.325 4.985 4.660 0.000 0.000 0.338 13 W C 0.019 176.420 176.519 -0.198 0.000 1.310 13 W CA 1.049 58.359 57.345 -0.058 0.000 1.243 13 W CB 0.393 29.793 29.460 -0.100 0.000 1.165 13 W HN 0.296 nan 8.180 nan 0.000 0.566 14 E N 3.821 122.962 120.200 -1.766 0.000 2.356 14 E HA 0.096 4.446 4.350 0.000 0.000 0.275 14 E C -0.564 174.682 176.600 -2.255 0.000 0.904 14 E CA -1.151 54.325 56.400 -1.541 0.000 0.757 14 E CB 1.290 30.585 29.700 -0.676 0.000 1.232 14 E HN 0.460 nan 8.360 nan 0.000 0.442 15 N N 2.098 119.879 118.700 -1.532 0.000 2.518 15 N HA 0.089 4.829 4.740 0.000 0.000 0.266 15 N C -0.543 174.701 175.510 -0.443 0.000 1.196 15 N CA -0.067 52.474 53.050 -0.848 0.000 0.947 15 N CB 0.974 39.315 38.487 -0.243 0.000 1.098 15 N HN 0.282 nan 8.380 nan 0.000 0.450 16 K N 0.978 121.243 120.400 -0.226 0.000 2.168 16 K HA 0.221 4.541 4.320 0.000 0.000 0.258 16 K C -2.065 174.637 176.600 0.171 0.000 1.010 16 K CA -1.411 54.856 56.287 -0.033 0.000 0.929 16 K CB 0.232 32.681 32.500 -0.086 0.000 0.998 16 K HN 0.520 nan 8.250 nan 0.000 0.479 17 P HA -0.105 nan 4.420 nan 0.000 0.261 17 P C 0.452 177.857 177.300 0.176 0.000 1.183 17 P CA 0.812 63.989 63.100 0.129 0.000 0.761 17 P CB 0.459 32.209 31.700 0.084 0.000 0.785 18 G N 2.102 110.939 108.800 0.062 0.000 2.195 18 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 18 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 18 G C -0.419 174.331 174.900 -0.251 0.000 0.984 18 G CA -0.306 44.731 45.100 -0.105 0.000 0.633 18 G HN 0.506 nan 8.290 nan 0.000 0.525 19 Y N 1.595 121.940 120.300 0.074 0.000 2.487 19 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 19 Y C -1.680 174.287 175.900 0.112 0.000 1.076 19 Y CA -2.117 56.060 58.100 0.127 0.000 1.115 19 Y CB 1.797 40.300 38.460 0.071 0.000 1.235 19 Y HN -0.010 nan 8.280 nan 0.000 0.468 20 P HA 0.111 nan 4.420 nan 0.000 0.274 20 P C -0.461 176.989 177.300 0.250 0.000 1.231 20 P CA -0.160 63.071 63.100 0.217 0.000 0.790 20 P CB 1.360 33.181 31.700 0.202 0.000 0.951 21 E N 0.740 121.055 120.200 0.191 0.000 2.152 21 E HA -0.054 4.296 4.350 0.000 0.000 0.192 21 E C 0.201 176.960 176.600 0.264 0.000 0.983 21 E CA 1.044 57.590 56.400 0.243 0.000 0.818 21 E CB 0.065 29.850 29.700 0.142 0.000 0.758 21 E HN 0.461 nan 8.360 nan 0.000 0.467 22 K N 0.668 121.167 120.400 0.165 0.000 2.443 22 K HA 0.279 4.599 4.320 0.000 0.000 0.252 22 K C 0.623 177.284 176.600 0.101 0.000 0.933 22 K CA -0.222 56.126 56.287 0.101 0.000 0.792 22 K CB 2.010 34.550 32.500 0.066 0.000 1.185 22 K HN -0.017 nan 8.250 nan 0.000 0.425 23 I N -0.871 119.746 120.570 0.078 0.000 3.226 23 I HA 0.165 4.335 4.170 0.000 0.000 0.277 23 I C 0.810 176.960 176.117 0.055 0.000 1.243 23 I CA -0.011 61.350 61.300 0.101 0.000 1.459 23 I CB 0.224 38.287 38.000 0.105 0.000 1.093 23 I HN 0.344 nan 8.210 nan 0.000 0.453 24 A N 2.013 124.848 122.820 0.026 0.000 2.524 24 A HA 0.418 4.738 4.320 0.000 0.000 0.250 24 A C 1.508 179.098 177.584 0.011 0.000 1.078 24 A CA 0.684 52.726 52.037 0.008 0.000 0.761 24 A CB -0.616 18.386 19.000 0.003 0.000 1.012 24 A HN 0.990 nan 8.150 nan 0.000 0.500 25 G N 1.524 110.323 108.800 -0.001 0.000 2.199 25 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 25 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 25 G C 0.700 175.592 174.900 -0.013 0.000 0.982 25 G CA 1.087 46.183 45.100 -0.006 0.000 0.632 25 G HN 2.157 nan 8.290 nan 0.000 0.529 26 S N -0.212 115.485 115.700 -0.004 0.000 2.738 26 S HA 0.615 5.085 4.470 0.000 0.000 0.284 26 S C 1.346 175.893 174.600 -0.088 0.000 1.146 26 S CA 0.331 58.513 58.200 -0.030 0.000 0.997 26 S CB 1.394 64.614 63.200 0.034 0.000 1.081 26 S HN 0.842 nan 8.310 nan 0.000 0.553 27 K N -0.711 119.556 120.400 -0.223 0.000 2.555 27 K HA -0.001 4.319 4.320 0.000 0.000 0.193 27 K C -0.071 176.339 176.600 -0.317 0.000 1.032 27 K CA 0.891 56.995 56.287 -0.306 0.000 1.004 27 K CB -0.451 31.796 32.500 -0.421 0.000 0.804 27 K HN 0.650 nan 8.250 nan 0.000 0.496 28 Y N 1.328 121.637 120.300 0.015 0.000 2.555 28 Y HA 0.203 4.753 4.550 0.000 0.000 0.259 28 Y C -0.059 175.830 175.900 -0.018 0.000 1.179 28 Y CA -1.695 56.417 58.100 0.020 0.000 1.230 28 Y CB -0.036 38.464 38.460 0.066 0.000 1.146 28 Y HN 0.097 nan 8.280 nan 0.000 0.526 29 D N 2.909 123.350 120.400 0.067 0.000 2.434 29 D HA -0.011 4.630 4.640 0.000 0.000 0.252 29 D C -1.331 174.931 176.300 -0.064 0.000 1.185 29 D CA -1.123 52.874 54.000 -0.004 0.000 0.886 29 D CB 1.370 42.156 40.800 -0.023 0.000 1.148 29 D HN 0.141 nan 8.370 nan 0.000 0.483 30 P HA -0.081 nan 4.420 nan 0.000 0.225 30 P C -0.244 176.833 177.300 -0.371 0.000 1.156 30 P CA 0.316 63.198 63.100 -0.364 0.000 0.787 30 P CB 0.160 31.413 31.700 -0.744 0.000 0.802 31 K N -0.111 120.145 120.400 -0.240 0.000 3.156 31 K HA -0.159 4.161 4.320 0.000 0.000 0.266 31 K C -0.113 176.447 176.600 -0.067 0.000 0.966 31 K CA 0.309 56.528 56.287 -0.115 0.000 0.719 31 K CB -1.856 30.609 32.500 -0.059 0.000 1.333 31 K HN 0.489 nan 8.250 nan 0.000 0.468 32 H N 1.073 120.146 119.070 0.005 0.000 2.897 32 H HA 0.014 4.570 4.556 0.000 0.000 0.347 32 H C 0.393 175.721 175.328 0.000 0.000 1.068 32 H CA -0.052 55.997 56.048 0.001 0.000 1.426 32 H CB 0.677 30.437 29.762 -0.003 0.000 1.410 32 H HN 0.204 nan 8.280 nan 0.000 0.597 33 D N 3.649 124.133 120.400 0.140 0.000 2.316 33 D HA 0.119 4.759 4.640 0.000 0.000 0.245 33 D C -1.733 174.597 176.300 0.049 0.000 1.171 33 D CA -2.219 51.822 54.000 0.069 0.000 0.856 33 D CB 1.185 42.014 40.800 0.048 0.000 1.090 33 D HN 0.153 nan 8.370 nan 0.000 0.476 34 P HA -0.175 nan 4.420 nan 0.000 0.217 34 P C 1.470 178.775 177.300 0.008 0.000 1.148 34 P CA 0.607 63.719 63.100 0.021 0.000 0.828 34 P CB 0.345 32.057 31.700 0.019 0.000 0.783 35 V N 0.161 120.081 119.914 0.010 0.000 2.343 35 V HA -0.225 3.896 4.120 0.000 0.000 0.247 35 V C 2.387 178.481 176.094 -0.001 0.000 1.051 35 V CA 1.802 64.105 62.300 0.004 0.000 1.036 35 V CB -0.982 30.845 31.823 0.007 0.000 0.654 35 V HN 0.150 nan 8.190 nan 0.000 0.451 36 E N 0.103 120.303 120.200 -0.000 0.000 2.072 36 E HA -0.120 4.230 4.350 0.000 0.000 0.191 36 E C 2.271 178.852 176.600 -0.030 0.000 0.985 36 E CA 0.992 57.385 56.400 -0.011 0.000 0.801 36 E CB -0.312 29.385 29.700 -0.006 0.000 0.750 36 E HN 0.513 nan 8.360 nan 0.000 0.452 37 L N 0.730 121.930 121.223 -0.037 0.000 2.079 37 L HA -0.206 4.134 4.340 0.000 0.000 0.210 37 L C 1.648 178.494 176.870 -0.040 0.000 1.081 37 L CA 1.264 56.069 54.840 -0.058 0.000 0.752 37 L CB -0.495 41.533 42.059 -0.050 0.000 0.896 37 L HN 0.131 nan 8.230 nan 0.000 0.433 38 N N -0.649 118.037 118.700 -0.023 0.000 2.398 38 N HA -0.054 4.686 4.740 0.000 0.000 0.188 38 N C 1.453 176.954 175.510 -0.015 0.000 1.122 38 N CA -0.065 52.974 53.050 -0.017 0.000 0.866 38 N CB 0.229 38.710 38.487 -0.010 0.000 0.970 38 N HN 0.287 nan 8.380 nan 0.000 0.462 39 K N 0.977 121.367 120.400 -0.017 0.000 2.097 39 K HA -0.161 4.159 4.320 0.000 0.000 0.206 39 K C 1.699 178.292 176.600 -0.012 0.000 1.049 39 K CA 1.114 57.393 56.287 -0.013 0.000 0.933 39 K CB -0.005 32.488 32.500 -0.012 0.000 0.717 39 K HN 0.342 nan 8.250 nan 0.000 0.442 40 Q N 0.552 120.342 119.800 -0.017 0.000 2.084 40 Q HA -0.191 4.150 4.340 0.000 0.000 0.202 40 Q C 2.134 178.128 176.000 -0.010 0.000 0.978 40 Q CA 1.320 57.115 55.803 -0.014 0.000 0.844 40 Q CB -0.004 28.722 28.738 -0.019 0.000 0.898 40 Q HN 0.354 nan 8.270 nan 0.000 0.426 41 E N 0.541 120.734 120.200 -0.012 0.000 2.077 41 E HA -0.215 4.135 4.350 0.000 0.000 0.193 41 E C 1.812 178.408 176.600 -0.007 0.000 0.989 41 E CA 0.852 57.246 56.400 -0.009 0.000 0.800 41 E CB 0.240 29.934 29.700 -0.010 0.000 0.746 41 E HN 0.249 nan 8.360 nan 0.000 0.452 42 E N 0.290 120.486 120.200 -0.007 0.000 2.077 42 E HA -0.169 4.182 4.350 0.000 0.000 0.193 42 E C 2.107 178.705 176.600 -0.003 0.000 0.989 42 E CA 1.028 57.425 56.400 -0.005 0.000 0.800 42 E CB -0.455 29.242 29.700 -0.005 0.000 0.746 42 E HN 0.139 nan 8.360 nan 0.000 0.452 43 S N 0.503 116.201 115.700 -0.002 0.000 2.368 43 S HA -0.102 4.369 4.470 0.000 0.000 0.225 43 S C 2.127 176.728 174.600 0.003 0.000 1.030 43 S CA 0.751 58.952 58.200 0.001 0.000 0.999 43 S CB -0.192 63.010 63.200 0.003 0.000 0.844 43 S HN 0.172 nan 8.310 nan 0.000 0.459 44 I N 1.287 121.858 120.570 0.001 0.000 2.286 44 I HA -0.171 3.999 4.170 0.000 0.000 0.248 44 I C 2.641 178.759 176.117 0.001 0.000 1.115 44 I CA 1.396 62.698 61.300 0.003 0.000 1.392 44 I CB -0.328 37.673 38.000 0.001 0.000 1.065 44 I HN 0.366 nan 8.210 nan 0.000 0.418 45 K N 1.371 121.770 120.400 -0.002 0.000 2.026 45 K HA -0.205 4.115 4.320 0.000 0.000 0.208 45 K C 2.212 178.808 176.600 -0.007 0.000 1.048 45 K CA 1.649 57.933 56.287 -0.005 0.000 0.929 45 K CB -0.122 32.374 32.500 -0.006 0.000 0.713 45 K HN 0.286 nan 8.250 nan 0.000 0.439 46 A N 1.338 124.154 122.820 -0.007 0.000 1.898 46 A HA -0.171 4.149 4.320 0.000 0.000 0.216 46 A C 2.142 179.719 177.584 -0.013 0.000 1.181 46 A CA 1.624 53.654 52.037 -0.010 0.000 0.620 46 A CB -0.513 18.482 19.000 -0.008 0.000 0.819 46 A HN 0.532 nan 8.150 nan 0.000 0.442 47 M N -0.483 119.115 119.600 -0.004 0.000 2.117 47 M HA -0.179 4.301 4.480 0.000 0.000 0.262 47 M C 1.208 177.505 176.300 -0.005 0.000 1.065 47 M CA 2.264 57.565 55.300 0.001 0.000 1.114 47 M CB -0.336 32.274 32.600 0.016 0.000 1.361 47 M HN 0.300 nan 8.290 nan 0.000 0.408 48 D N 0.706 121.105 120.400 -0.002 0.000 2.149 48 D HA -0.102 4.538 4.640 0.000 0.000 0.198 48 D C 1.946 178.238 176.300 -0.014 0.000 0.990 48 D CA 1.609 55.608 54.000 -0.002 0.000 0.839 48 D CB -0.232 40.567 40.800 -0.001 0.000 0.948 48 D HN 0.525 nan 8.370 nan 0.000 0.460 49 A N 0.789 123.596 122.820 -0.021 0.000 1.898 49 A HA -0.155 4.165 4.320 0.000 0.000 0.216 49 A C 2.179 179.733 177.584 -0.051 0.000 1.181 49 A CA 1.071 53.090 52.037 -0.031 0.000 0.620 49 A CB -0.318 18.665 19.000 -0.029 0.000 0.819 49 A HN 0.104 nan 8.150 nan 0.000 0.442 50 R N -0.326 120.137 120.500 -0.061 0.000 2.081 50 R HA -0.102 4.238 4.340 0.000 0.000 0.235 50 R C 1.832 178.059 176.300 -0.121 0.000 1.131 50 R CA 1.428 57.465 56.100 -0.106 0.000 0.960 50 R CB -0.389 29.838 30.300 -0.121 0.000 0.856 50 R HN 0.502 nan 8.270 nan 0.000 0.436 51 N N 0.879 119.538 118.700 -0.068 0.000 2.120 51 N HA -0.122 4.618 4.740 0.000 0.000 0.188 51 N C 1.709 177.203 175.510 -0.027 0.000 1.024 51 N CA 1.433 54.465 53.050 -0.030 0.000 0.852 51 N CB -0.326 38.176 38.487 0.025 0.000 1.003 51 N HN 0.205 nan 8.380 nan 0.000 0.424 52 A N 1.325 124.128 122.820 -0.029 0.000 1.908 52 A HA -0.188 4.132 4.320 0.000 0.000 0.218 52 A C 2.204 179.757 177.584 -0.052 0.000 1.181 52 A CA 1.636 53.657 52.037 -0.026 0.000 0.627 52 A CB -0.494 18.492 19.000 -0.024 0.000 0.818 52 A HN 0.307 nan 8.150 nan 0.000 0.445 53 K N -0.514 119.838 120.400 -0.080 0.000 2.097 53 K HA -0.134 4.186 4.320 0.000 0.000 0.205 53 K C 2.280 178.787 176.600 -0.155 0.000 1.050 53 K CA 1.310 57.534 56.287 -0.106 0.000 0.938 53 K CB -0.146 32.286 32.500 -0.115 0.000 0.718 53 K HN 0.465 nan 8.250 nan 0.000 0.442 54 R N 0.302 120.684 120.500 -0.197 0.000 2.081 54 R HA -0.074 4.266 4.340 0.000 0.000 0.235 54 R C 2.267 178.395 176.300 -0.288 0.000 1.131 54 R CA 1.285 57.181 56.100 -0.340 0.000 0.960 54 R CB -0.265 29.837 30.300 -0.331 0.000 0.856 54 R HN 0.202 nan 8.270 nan 0.000 0.436 55 I N 0.844 121.366 120.570 -0.079 0.000 2.179 55 I HA -0.210 3.960 4.170 0.000 0.000 0.242 55 I C 2.521 178.623 176.117 -0.025 0.000 1.088 55 I CA 1.427 62.739 61.300 0.020 0.000 1.357 55 I CB -1.411 36.621 38.000 0.054 0.000 1.051 55 I HN 0.159 nan 8.210 nan 0.000 0.409 56 A N 1.063 123.854 122.820 -0.050 0.000 1.877 56 A HA -0.242 4.078 4.320 0.000 0.000 0.216 56 A C 2.221 179.766 177.584 -0.065 0.000 1.186 56 A CA 1.947 53.957 52.037 -0.045 0.000 0.620 56 A CB -0.914 18.059 19.000 -0.046 0.000 0.822 56 A HN 0.519 nan 8.150 nan 0.000 0.443 57 N N 0.687 119.321 118.700 -0.110 0.000 2.120 57 N HA -0.139 4.601 4.740 0.000 0.000 0.188 57 N C 1.861 177.302 175.510 -0.115 0.000 1.024 57 N CA 1.706 54.682 53.050 -0.122 0.000 0.852 57 N CB -0.306 38.078 38.487 -0.172 0.000 1.003 57 N HN 0.351 nan 8.380 nan 0.000 0.424 58 A N 1.213 123.945 122.820 -0.147 0.000 1.930 58 A HA -0.134 4.186 4.320 0.000 0.000 0.217 58 A C 2.251 179.839 177.584 0.007 0.000 1.175 58 A CA 1.468 53.465 52.037 -0.066 0.000 0.627 58 A CB -0.557 18.451 19.000 0.014 0.000 0.815 58 A HN 0.450 nan 8.150 nan 0.000 0.443 59 K N 0.349 120.753 120.400 0.005 0.000 2.025 59 K HA -0.151 4.170 4.320 0.000 0.000 0.207 59 K C 2.293 178.895 176.600 0.003 0.000 1.049 59 K CA 1.886 58.182 56.287 0.015 0.000 0.933 59 K CB -0.195 32.313 32.500 0.013 0.000 0.714 59 K HN 0.601 nan 8.250 nan 0.000 0.438 60 S N -0.111 115.582 115.700 -0.012 0.000 2.387 60 S HA -0.106 4.364 4.470 0.000 0.000 0.226 60 S C 2.072 176.665 174.600 -0.012 0.000 1.026 60 S CA 1.250 59.441 58.200 -0.013 0.000 0.972 60 S CB -0.189 62.998 63.200 -0.022 0.000 0.814 60 S HN 0.436 nan 8.310 nan 0.000 0.477 61 S N 0.391 116.080 115.700 -0.017 0.000 2.458 61 S HA 0.449 4.919 4.470 0.000 0.000 0.223 61 S C 1.819 176.421 174.600 0.003 0.000 1.019 61 S CA 0.724 58.917 58.200 -0.012 0.000 0.937 61 S CB -0.555 62.630 63.200 -0.025 0.000 0.788 61 S HN 1.493 nan 8.310 nan 0.000 0.511 62 G N 1.172 109.980 108.800 0.013 0.000 2.195 62 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 62 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 62 G C -0.193 174.736 174.900 0.047 0.000 0.984 62 G CA 0.048 45.165 45.100 0.029 0.000 0.633 62 G HN 0.633 nan 8.290 nan 0.000 0.525 63 N N -0.627 118.099 118.700 0.045 0.000 2.258 63 N HA 0.585 5.326 4.740 0.000 0.000 0.299 63 N C -1.478 174.087 175.510 0.091 0.000 1.047 63 N CA -0.752 52.343 53.050 0.075 0.000 0.814 63 N CB 1.692 40.209 38.487 0.050 0.000 1.413 63 N HN 0.079 nan 8.380 nan 0.000 0.478 64 F N 2.706 122.670 119.950 0.024 0.000 2.411 64 F HA 0.407 4.934 4.527 0.000 0.000 0.350 64 F C -0.644 175.185 175.800 0.049 0.000 1.114 64 F CA -0.370 57.651 58.000 0.034 0.000 1.135 64 F CB 0.650 39.675 39.000 0.042 0.000 1.120 64 F HN 0.069 nan 8.300 nan 0.000 0.495 65 V N 8.518 128.241 119.914 -0.319 0.000 2.531 65 V HA 0.148 4.268 4.120 0.000 0.000 0.301 65 V C 0.399 176.379 176.094 -0.190 0.000 1.034 65 V CA -0.634 61.610 62.300 -0.094 0.000 0.865 65 V CB 1.310 33.076 31.823 -0.095 0.000 0.995 65 V HN 0.894 nan 8.190 nan 0.000 0.424 66 F N 2.220 122.181 119.950 0.018 0.000 2.163 66 F HA 0.053 4.580 4.527 0.000 0.000 0.297 66 F C 1.123 176.914 175.800 -0.014 0.000 1.094 66 F CA 1.198 59.241 58.000 0.072 0.000 1.290 66 F CB 0.483 39.589 39.000 0.176 0.000 1.017 66 F HN 0.509 nan 8.300 nan 0.000 0.483 67 D N 1.486 121.946 120.400 0.101 0.000 2.563 67 D HA 0.155 4.796 4.640 0.000 0.000 0.222 67 D C -0.687 175.573 176.300 -0.066 0.000 1.145 67 D CA 0.291 54.293 54.000 0.004 0.000 1.001 67 D CB 0.831 41.696 40.800 0.107 0.000 1.049 67 D HN -0.041 nan 8.370 nan 0.000 0.515 68 V N 2.035 121.858 119.914 -0.151 0.000 2.384 68 V HA 0.610 4.730 4.120 0.000 0.000 0.287 68 V C -0.389 175.635 176.094 -0.116 0.000 1.020 68 V CA -0.110 62.110 62.300 -0.135 0.000 0.850 68 V CB 1.154 32.865 31.823 -0.187 0.000 0.987 68 V HN 0.374 nan 8.190 nan 0.000 0.436 69 K N 0.000 120.353 120.400 -0.079 0.000 2.780 69 K HA 0.000 4.320 4.320 0.000 0.000 0.191 69 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 69 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543