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 1qrv_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKPKRPLSAY MLWLNSARES IKRENPGIKV TEVAKRGGEL WRAMKDKSEW DATA SEQUENCE EAKAAKAKDD YDRAVKEFEA N 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 3 D HA 0.000 nan 4.640 nan 0.000 0.000 3 D C 0.000 176.113 176.300 -0.312 0.000 0.000 3 D CA 0.000 54.011 54.000 0.019 0.000 0.000 3 D CB 0.000 40.804 40.800 0.007 0.000 0.000 4 K N 2.697 122.719 120.400 -0.630 0.000 2.412 4 K HA 0.299 4.616 4.320 -0.004 0.000 0.281 4 K C -2.305 173.973 176.600 -0.537 0.000 1.027 4 K CA -0.801 54.768 56.287 -1.196 0.000 0.989 4 K CB 0.497 32.591 32.500 -0.676 0.000 0.935 4 K HN -0.031 nan 8.250 nan 0.000 0.475 5 P HA -0.028 nan 4.420 nan 0.000 0.265 5 P C -0.855 176.477 177.300 0.054 0.000 1.193 5 P CA 0.114 63.151 63.100 -0.105 0.000 0.765 5 P CB 0.478 32.131 31.700 -0.079 0.000 0.823 6 K N 2.766 123.198 120.400 0.053 0.000 2.258 6 K HA 0.144 4.461 4.320 -0.004 0.000 0.264 6 K C 0.593 177.213 176.600 0.032 0.000 1.007 6 K CA -0.231 56.071 56.287 0.025 0.000 0.941 6 K CB 0.449 32.945 32.500 -0.006 0.000 0.966 6 K HN 0.389 nan 8.250 nan 0.000 0.480 7 R N 2.290 122.715 120.500 -0.125 0.000 2.734 7 R HA 0.046 4.384 4.340 -0.004 0.000 0.266 7 R C -1.900 174.184 176.300 -0.359 0.000 1.044 7 R CA -1.061 54.773 56.100 -0.444 0.000 1.128 7 R CB -0.156 29.956 30.300 -0.313 0.000 1.010 7 R HN 0.490 nan 8.270 nan 0.000 0.461 8 P HA 0.027 nan 4.420 nan 0.000 0.274 8 P C -0.530 176.698 177.300 -0.119 0.000 1.237 8 P CA -0.170 62.807 63.100 -0.204 0.000 0.793 8 P CB 0.624 32.225 31.700 -0.166 0.000 0.977 9 L N 1.582 122.775 121.223 -0.049 0.000 2.455 9 L HA 0.069 4.406 4.340 -0.004 0.000 0.272 9 L C 1.519 178.384 176.870 -0.008 0.000 1.174 9 L CA -0.099 54.721 54.840 -0.033 0.000 0.869 9 L CB 0.258 42.309 42.059 -0.013 0.000 1.130 9 L HN 0.537 nan 8.230 nan 0.000 0.474 10 S N 2.498 118.190 115.700 -0.014 0.000 2.600 10 S HA 0.249 4.716 4.470 -0.004 0.000 0.265 10 S C 1.159 175.795 174.600 0.060 0.000 1.325 10 S CA -0.184 58.032 58.200 0.026 0.000 1.002 10 S CB 1.475 64.692 63.200 0.029 0.000 0.921 10 S HN 0.692 nan 8.310 nan 0.000 0.554 11 A N 0.924 123.831 122.820 0.146 0.000 1.933 11 A HA -0.027 4.290 4.320 -0.004 0.000 0.218 11 A C 1.911 179.530 177.584 0.058 0.000 1.175 11 A CA 1.647 53.858 52.037 0.290 0.000 0.628 11 A CB -1.366 17.913 19.000 0.465 0.000 0.814 11 A HN 1.070 nan 8.150 nan 0.000 0.444 12 Y N -0.382 119.647 120.300 -0.453 0.000 2.114 12 Y HA -0.203 4.345 4.550 -0.003 0.000 0.284 12 Y C 2.211 177.789 175.900 -0.537 0.000 1.143 12 Y CA 2.386 59.763 58.100 -1.205 0.000 1.135 12 Y CB -0.444 37.366 38.460 -1.084 0.000 0.980 12 Y HN 0.297 nan 8.280 nan 0.000 0.499 13 M N 0.030 119.330 119.600 -0.501 0.000 2.229 13 M HA -0.105 4.373 4.480 -0.004 0.000 0.264 13 M C 1.880 177.967 176.300 -0.354 0.000 1.063 13 M CA 1.501 56.506 55.300 -0.492 0.000 1.114 13 M CB -0.717 31.741 32.600 -0.236 0.000 1.387 13 M HN 0.418 nan 8.290 nan 0.000 0.420 14 L N -1.767 119.352 121.223 -0.173 0.000 2.017 14 L HA -0.218 4.119 4.340 -0.004 0.000 0.208 14 L C 2.312 179.022 176.870 -0.266 0.000 1.073 14 L CA 1.713 56.535 54.840 -0.030 0.000 0.745 14 L CB -0.921 41.296 42.059 0.262 0.000 0.894 14 L HN 0.594 nan 8.230 nan 0.000 0.432 15 W N 0.790 121.631 121.300 -0.765 0.000 2.354 15 W HA -0.275 4.384 4.660 -0.001 0.000 0.315 15 W C 2.324 178.327 176.519 -0.861 0.000 1.206 15 W CA 1.449 57.892 57.345 -1.503 0.000 1.290 15 W CB -0.527 28.079 29.460 -1.423 0.000 1.152 15 W HN 0.034 nan 8.180 nan 0.000 0.489 16 L N 2.315 122.906 121.223 -1.053 0.000 2.021 16 L HA -0.327 4.010 4.340 -0.004 0.000 0.215 16 L C 2.035 178.396 176.870 -0.850 0.000 1.074 16 L CA 2.516 56.605 54.840 -1.252 0.000 0.760 16 L CB -1.467 40.020 42.059 -0.953 0.000 0.889 16 L HN 0.058 nan 8.230 nan 0.000 0.433 17 N N -0.387 117.965 118.700 -0.581 0.000 2.069 17 N HA -0.189 4.548 4.740 -0.004 0.000 0.191 17 N C 2.052 177.343 175.510 -0.364 0.000 1.031 17 N CA 1.779 54.605 53.050 -0.373 0.000 0.852 17 N CB -0.595 37.752 38.487 -0.233 0.000 1.018 17 N HN 0.669 nan 8.380 nan 0.000 0.423 18 S N -0.414 115.031 115.700 -0.424 0.000 2.453 18 S HA 0.126 4.593 4.470 -0.004 0.000 0.231 18 S C 1.688 176.054 174.600 -0.391 0.000 1.005 18 S CA 0.812 58.836 58.200 -0.293 0.000 0.949 18 S CB 0.005 63.139 63.200 -0.109 0.000 0.774 18 S HN 0.312 nan 8.310 nan 0.000 0.510 19 A N 0.801 123.181 122.820 -0.733 0.000 2.348 19 A HA 0.429 4.746 4.320 -0.004 0.000 0.224 19 A C 2.007 179.302 177.584 -0.481 0.000 1.227 19 A CA -0.001 51.635 52.037 -0.668 0.000 0.885 19 A CB -0.381 17.912 19.000 -1.179 0.000 0.933 19 A HN 0.477 nan 8.150 nan 0.000 0.506 20 R N 0.424 120.662 120.500 -0.438 0.000 2.091 20 R HA -0.155 4.182 4.340 -0.004 0.000 0.238 20 R C 1.789 177.980 176.300 -0.183 0.000 1.136 20 R CA 1.933 57.856 56.100 -0.295 0.000 0.959 20 R CB -0.143 30.001 30.300 -0.260 0.000 0.856 20 R HN 0.656 nan 8.270 nan 0.000 0.437 21 E N -0.549 119.560 120.200 -0.152 0.000 2.072 21 E HA -0.179 4.169 4.350 -0.004 0.000 0.191 21 E C 1.951 178.505 176.600 -0.078 0.000 0.985 21 E CA 1.309 57.651 56.400 -0.096 0.000 0.801 21 E CB -0.107 29.548 29.700 -0.074 0.000 0.750 21 E HN 0.231 nan 8.360 nan 0.000 0.452 22 S N 0.848 116.497 115.700 -0.085 0.000 2.359 22 S HA -0.183 4.284 4.470 -0.004 0.000 0.223 22 S C 2.040 176.617 174.600 -0.038 0.000 1.039 22 S CA 1.078 59.249 58.200 -0.048 0.000 1.042 22 S CB -0.263 62.916 63.200 -0.035 0.000 0.915 22 S HN 0.193 nan 8.310 nan 0.000 0.439 23 I N 1.007 121.537 120.570 -0.067 0.000 2.264 23 I HA -0.203 3.965 4.170 -0.004 0.000 0.248 23 I C 2.499 178.598 176.117 -0.030 0.000 1.111 23 I CA 1.390 62.667 61.300 -0.037 0.000 1.382 23 I CB -0.283 37.679 38.000 -0.063 0.000 1.060 23 I HN 0.324 nan 8.210 nan 0.000 0.418 24 K N 0.177 120.548 120.400 -0.049 0.000 2.155 24 K HA -0.154 4.164 4.320 -0.004 0.000 0.203 24 K C 2.212 178.798 176.600 -0.023 0.000 1.052 24 K CA 0.740 57.005 56.287 -0.037 0.000 0.948 24 K CB -0.157 32.314 32.500 -0.048 0.000 0.728 24 K HN 0.265 nan 8.250 nan 0.000 0.448 25 R N 1.964 122.450 120.500 -0.022 0.000 2.066 25 R HA -0.141 4.197 4.340 -0.004 0.000 0.232 25 R C 1.393 177.691 176.300 -0.003 0.000 1.131 25 R CA 1.630 57.723 56.100 -0.012 0.000 0.955 25 R CB 0.032 30.327 30.300 -0.009 0.000 0.851 25 R HN 0.170 nan 8.270 nan 0.000 0.432 26 E N -0.135 120.066 120.200 0.002 0.000 2.478 26 E HA -0.023 4.324 4.350 -0.004 0.000 0.198 26 E C -0.319 176.288 176.600 0.010 0.000 1.046 26 E CA 0.292 56.698 56.400 0.011 0.000 0.870 26 E CB 0.205 29.919 29.700 0.022 0.000 0.818 26 E HN 0.325 nan 8.360 nan 0.000 0.527 27 N N 1.335 120.038 118.700 0.004 0.000 2.752 27 N HA 0.182 4.919 4.740 -0.004 0.000 0.260 27 N C -2.840 172.669 175.510 -0.002 0.000 1.562 27 N CA -1.179 51.873 53.050 0.004 0.000 0.788 27 N CB 1.432 39.923 38.487 0.006 0.000 1.192 27 N HN -0.077 nan 8.380 nan 0.000 0.503 28 P HA 0.022 nan 4.420 nan 0.000 0.264 28 P C 1.078 178.375 177.300 -0.005 0.000 1.183 28 P CA 0.926 64.023 63.100 -0.005 0.000 0.763 28 P CB 0.486 32.185 31.700 -0.003 0.000 0.807 29 G N 2.958 111.753 108.800 -0.008 0.000 2.189 29 G HA2 -0.325 3.632 3.960 -0.004 0.000 0.267 29 G HA3 -0.325 3.632 3.960 -0.004 0.000 0.267 29 G C 0.361 175.256 174.900 -0.008 0.000 0.975 29 G CA -0.061 45.035 45.100 -0.008 0.000 0.644 29 G HN 0.650 nan 8.290 nan 0.000 0.537 30 I N 0.754 121.319 120.570 -0.009 0.000 2.775 30 I HA 0.182 4.349 4.170 -0.004 0.000 0.290 30 I C 0.487 176.597 176.117 -0.012 0.000 1.203 30 I CA -0.194 61.102 61.300 -0.008 0.000 1.433 30 I CB 0.311 38.307 38.000 -0.007 0.000 1.354 30 I HN -0.085 nan 8.210 nan 0.000 0.579 31 K N 5.869 126.264 120.400 -0.008 0.000 2.237 31 K HA 0.111 4.429 4.320 -0.004 0.000 0.270 31 K C 1.035 177.627 176.600 -0.013 0.000 1.015 31 K CA -0.313 55.968 56.287 -0.010 0.000 0.949 31 K CB 1.441 33.937 32.500 -0.006 0.000 0.976 31 K HN 0.553 nan 8.250 nan 0.000 0.472 32 V N 2.212 122.115 119.914 -0.018 0.000 2.317 32 V HA -0.333 3.785 4.120 -0.004 0.000 0.251 32 V C 2.010 178.096 176.094 -0.014 0.000 1.065 32 V CA 2.530 64.816 62.300 -0.023 0.000 1.049 32 V CB -0.975 30.832 31.823 -0.025 0.000 0.651 32 V HN 0.817 nan 8.190 nan 0.000 0.450 33 T N -0.701 113.849 114.554 -0.007 0.000 2.746 33 T HA -0.192 4.155 4.350 -0.004 0.000 0.267 33 T C 1.789 176.495 174.700 0.010 0.000 1.039 33 T CA 1.529 63.630 62.100 0.002 0.000 1.142 33 T CB -0.283 68.585 68.868 0.001 0.000 0.866 33 T HN 0.437 nan 8.240 nan 0.000 0.444 34 E N 0.619 120.823 120.200 0.007 0.000 2.208 34 E HA 0.041 4.388 4.350 -0.004 0.000 0.193 34 E C 2.282 178.895 176.600 0.021 0.000 0.988 34 E CA 0.165 56.574 56.400 0.015 0.000 0.828 34 E CB -0.625 29.081 29.700 0.010 0.000 0.763 34 E HN 0.242 nan 8.360 nan 0.000 0.478 35 V N 0.744 120.663 119.914 0.007 0.000 2.343 35 V HA -0.272 3.846 4.120 -0.004 0.000 0.247 35 V C 2.168 178.279 176.094 0.028 0.000 1.051 35 V CA 1.828 64.128 62.300 -0.000 0.000 1.036 35 V CB -0.718 31.083 31.823 -0.036 0.000 0.654 35 V HN 0.347 nan 8.190 nan 0.000 0.451 36 A N 0.096 122.935 122.820 0.033 0.000 1.902 36 A HA -0.265 4.052 4.320 -0.004 0.000 0.217 36 A C 2.213 179.865 177.584 0.113 0.000 1.181 36 A CA 2.321 54.405 52.037 0.078 0.000 0.623 36 A CB -0.487 18.547 19.000 0.057 0.000 0.818 36 A HN 0.478 nan 8.150 nan 0.000 0.443 37 K N -0.137 120.309 120.400 0.075 0.000 2.057 37 K HA -0.108 4.209 4.320 -0.004 0.000 0.206 37 K C 2.053 178.714 176.600 0.102 0.000 1.050 37 K CA 1.671 58.003 56.287 0.074 0.000 0.935 37 K CB -0.303 32.225 32.500 0.046 0.000 0.715 37 K HN 0.251 nan 8.250 nan 0.000 0.439 38 R N 0.010 120.570 120.500 0.100 0.000 2.066 38 R HA 0.070 4.407 4.340 -0.004 0.000 0.232 38 R C 2.263 178.690 176.300 0.213 0.000 1.131 38 R CA 1.946 58.119 56.100 0.121 0.000 0.955 38 R CB -1.237 29.115 30.300 0.086 0.000 0.851 38 R HN 0.388 nan 8.270 nan 0.000 0.432 39 G N -1.024 107.922 108.800 0.243 0.000 2.469 39 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.220 39 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.220 39 G C 1.502 176.763 174.900 0.603 0.000 1.136 39 G CA 0.906 46.286 45.100 0.467 0.000 0.759 39 G HN 0.527 nan 8.290 nan 0.000 0.562 40 G N 0.246 109.271 108.800 0.376 0.000 2.421 40 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.217 40 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.217 40 G C 1.591 176.616 174.900 0.208 0.000 1.143 40 G CA 0.944 46.206 45.100 0.269 0.000 0.784 40 G HN 0.526 nan 8.290 nan 0.000 0.541 41 E N 0.011 120.315 120.200 0.173 0.000 2.047 41 E HA -0.018 4.330 4.350 -0.004 0.000 0.191 41 E C 2.543 179.204 176.600 0.101 0.000 0.987 41 E CA 0.512 56.978 56.400 0.110 0.000 0.799 41 E CB -0.161 29.596 29.700 0.094 0.000 0.752 41 E HN 0.370 nan 8.360 nan 0.000 0.449 42 L N 0.266 121.591 121.223 0.170 0.000 2.056 42 L HA -0.148 4.190 4.340 -0.004 0.000 0.207 42 L C 2.482 179.292 176.870 -0.100 0.000 1.078 42 L CA 0.924 55.836 54.840 0.120 0.000 0.749 42 L CB -0.494 41.785 42.059 0.368 0.000 0.901 42 L HN 0.419 nan 8.230 nan 0.000 0.433 43 W N 2.595 123.669 121.300 -0.376 0.000 2.355 43 W HA -0.230 4.429 4.660 -0.002 0.000 0.309 43 W C 2.700 179.055 176.519 -0.273 0.000 1.206 43 W CA 1.935 58.955 57.345 -0.541 0.000 1.284 43 W CB -0.086 29.202 29.460 -0.287 0.000 1.145 43 W HN 0.226 nan 8.180 nan 0.000 0.502 44 R N 0.536 121.004 120.500 -0.053 0.000 2.148 44 R HA -0.036 4.301 4.340 -0.004 0.000 0.227 44 R C 2.094 178.285 176.300 -0.182 0.000 1.103 44 R CA 1.590 57.610 56.100 -0.134 0.000 0.983 44 R CB -1.068 29.218 30.300 -0.024 0.000 0.874 44 R HN 0.042 nan 8.270 nan 0.000 0.451 45 A N 1.717 124.448 122.820 -0.148 0.000 1.930 45 A HA 0.082 4.400 4.320 -0.004 0.000 0.215 45 A C 1.501 178.975 177.584 -0.183 0.000 1.176 45 A CA 0.235 52.197 52.037 -0.125 0.000 0.632 45 A CB -0.181 18.783 19.000 -0.060 0.000 0.819 45 A HN 0.366 nan 8.150 nan 0.000 0.445 46 M N 1.308 120.739 119.600 -0.282 0.000 2.612 46 M HA 0.009 4.486 4.480 -0.004 0.000 0.336 46 M C 0.457 176.558 176.300 -0.333 0.000 1.699 46 M CA 0.155 55.267 55.300 -0.313 0.000 1.284 46 M CB 0.384 32.700 32.600 -0.473 0.000 1.957 46 M HN 0.150 nan 8.290 nan 0.000 0.456 47 K N 2.169 122.446 120.400 -0.204 0.000 2.103 47 K HA -0.046 4.271 4.320 -0.004 0.000 0.204 47 K C 0.183 176.685 176.600 -0.163 0.000 1.052 47 K CA 1.032 57.215 56.287 -0.173 0.000 0.945 47 K CB -0.108 32.327 32.500 -0.109 0.000 0.722 47 K HN 0.619 nan 8.250 nan 0.000 0.443 48 D N 1.320 121.643 120.400 -0.129 0.000 2.456 48 D HA 0.091 4.729 4.640 -0.004 0.000 0.219 48 D C -0.271 175.974 176.300 -0.092 0.000 1.126 48 D CA -0.026 53.918 54.000 -0.094 0.000 0.890 48 D CB 0.491 41.258 40.800 -0.055 0.000 1.025 48 D HN -0.129 nan 8.370 nan 0.000 0.511 49 K N 1.530 121.858 120.400 -0.119 0.000 2.437 49 K HA 0.039 4.357 4.320 -0.004 0.000 0.205 49 K C 1.770 178.398 176.600 0.046 0.000 1.026 49 K CA 0.004 56.264 56.287 -0.045 0.000 1.153 49 K CB 0.420 32.759 32.500 -0.269 0.000 0.863 49 K HN 0.368 nan 8.250 nan 0.000 0.502 50 S N 1.327 117.012 115.700 -0.025 0.000 2.365 50 S HA -0.302 4.165 4.470 -0.004 0.000 0.225 50 S C 1.999 176.544 174.600 -0.092 0.000 1.039 50 S CA 1.536 59.713 58.200 -0.039 0.000 1.033 50 S CB -0.190 62.978 63.200 -0.054 0.000 0.887 50 S HN 0.469 nan 8.310 nan 0.000 0.447 51 E N 0.310 120.369 120.200 -0.236 0.000 2.085 51 E HA -0.182 4.166 4.350 -0.004 0.000 0.194 51 E C 1.720 178.033 176.600 -0.479 0.000 0.994 51 E CA 1.572 57.694 56.400 -0.463 0.000 0.801 51 E CB -0.296 28.933 29.700 -0.785 0.000 0.743 51 E HN 0.852 nan 8.360 nan 0.000 0.453 52 W N 0.782 122.177 121.300 0.159 0.000 2.476 52 W HA 0.023 4.679 4.660 -0.006 0.000 0.281 52 W C 2.217 178.852 176.519 0.192 0.000 1.230 52 W CA 0.407 57.888 57.345 0.227 0.000 1.287 52 W CB 0.025 29.733 29.460 0.413 0.000 1.108 52 W HN 0.123 nan 8.180 nan 0.000 0.567 53 E N 0.530 120.907 120.200 0.295 0.000 2.152 53 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 53 E C 2.351 179.023 176.600 0.121 0.000 0.983 53 E CA 1.152 57.678 56.400 0.210 0.000 0.818 53 E CB -0.323 29.465 29.700 0.147 0.000 0.758 53 E HN 0.242 nan 8.360 nan 0.000 0.467 54 A N 1.626 124.482 122.820 0.060 0.000 1.873 54 A HA -0.196 4.121 4.320 -0.004 0.000 0.215 54 A C 1.942 179.551 177.584 0.041 0.000 1.186 54 A CA 1.377 53.428 52.037 0.023 0.000 0.616 54 A CB -0.209 18.773 19.000 -0.031 0.000 0.823 54 A HN 0.018 nan 8.150 nan 0.000 0.442 55 K N -0.232 120.199 120.400 0.052 0.000 2.057 55 K HA -0.008 4.310 4.320 -0.004 0.000 0.206 55 K C 2.251 178.920 176.600 0.114 0.000 1.050 55 K CA 1.089 57.425 56.287 0.080 0.000 0.935 55 K CB -0.320 32.247 32.500 0.111 0.000 0.715 55 K HN 0.417 nan 8.250 nan 0.000 0.439 56 A N 1.454 124.367 122.820 0.155 0.000 1.972 56 A HA -0.127 4.190 4.320 -0.004 0.000 0.219 56 A C 2.323 179.967 177.584 0.100 0.000 1.169 56 A CA 1.796 53.913 52.037 0.135 0.000 0.635 56 A CB -0.643 18.456 19.000 0.166 0.000 0.810 56 A HN 0.341 nan 8.150 nan 0.000 0.446 57 A N 0.074 122.949 122.820 0.093 0.000 1.877 57 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 57 A C 2.122 179.748 177.584 0.069 0.000 1.186 57 A CA 1.808 53.890 52.037 0.074 0.000 0.620 57 A CB -0.416 18.621 19.000 0.061 0.000 0.822 57 A HN 0.549 nan 8.150 nan 0.000 0.443 58 K N -0.292 120.145 120.400 0.063 0.000 2.057 58 K HA 0.021 4.338 4.320 -0.004 0.000 0.206 58 K C 2.267 178.910 176.600 0.072 0.000 1.050 58 K CA 1.012 57.334 56.287 0.058 0.000 0.935 58 K CB -0.339 32.188 32.500 0.045 0.000 0.715 58 K HN 0.411 nan 8.250 nan 0.000 0.439 59 A N 2.021 124.888 122.820 0.078 0.000 1.978 59 A HA -0.212 4.105 4.320 -0.004 0.000 0.220 59 A C 2.064 179.716 177.584 0.113 0.000 1.170 59 A CA 1.459 53.548 52.037 0.086 0.000 0.636 59 A CB -0.320 18.725 19.000 0.075 0.000 0.810 59 A HN 0.150 nan 8.150 nan 0.000 0.448 60 K N -0.405 120.059 120.400 0.107 0.000 2.025 60 K HA -0.159 4.158 4.320 -0.004 0.000 0.207 60 K C 1.363 178.064 176.600 0.168 0.000 1.049 60 K CA 1.551 57.923 56.287 0.143 0.000 0.933 60 K CB -0.271 32.293 32.500 0.107 0.000 0.714 60 K HN 0.412 nan 8.250 nan 0.000 0.438 61 D N 1.426 121.891 120.400 0.109 0.000 2.104 61 D HA -0.186 4.452 4.640 -0.004 0.000 0.194 61 D C 1.590 177.938 176.300 0.079 0.000 0.994 61 D CA 1.226 55.275 54.000 0.082 0.000 0.830 61 D CB -0.408 40.427 40.800 0.058 0.000 0.959 61 D HN 0.268 nan 8.370 nan 0.000 0.452 62 D N -0.199 120.254 120.400 0.089 0.000 2.104 62 D HA -0.192 4.445 4.640 -0.004 0.000 0.194 62 D C 2.041 178.396 176.300 0.091 0.000 0.994 62 D CA 0.752 54.798 54.000 0.078 0.000 0.830 62 D CB -0.600 40.248 40.800 0.080 0.000 0.959 62 D HN 0.300 nan 8.370 nan 0.000 0.452 63 Y N 2.226 122.537 120.300 0.019 0.000 2.128 63 Y HA -0.224 4.322 4.550 -0.007 0.000 0.284 63 Y C 1.752 177.665 175.900 0.020 0.000 1.154 63 Y CA 1.723 59.831 58.100 0.014 0.000 1.149 63 Y CB -0.279 38.188 38.460 0.012 0.000 0.976 63 Y HN -0.178 nan 8.280 nan 0.000 0.505 64 D N -0.062 120.300 120.400 -0.063 0.000 2.123 64 D HA -0.176 4.462 4.640 -0.004 0.000 0.196 64 D C 2.291 178.512 176.300 -0.132 0.000 0.992 64 D CA 1.517 55.435 54.000 -0.136 0.000 0.833 64 D CB -0.277 40.528 40.800 0.009 0.000 0.954 64 D HN 0.416 nan 8.370 nan 0.000 0.455 65 R N 0.317 120.780 120.500 -0.063 0.000 2.092 65 R HA 0.018 4.356 4.340 -0.004 0.000 0.231 65 R C 2.194 178.461 176.300 -0.055 0.000 1.119 65 R CA 1.068 57.144 56.100 -0.040 0.000 0.970 65 R CB -0.143 30.153 30.300 -0.007 0.000 0.864 65 R HN 0.087 nan 8.270 nan 0.000 0.440 66 A N 0.460 123.228 122.820 -0.087 0.000 2.014 66 A HA -0.054 4.263 4.320 -0.004 0.000 0.218 66 A C 2.236 179.766 177.584 -0.090 0.000 1.163 66 A CA 0.904 52.900 52.037 -0.069 0.000 0.652 66 A CB -0.163 18.801 19.000 -0.060 0.000 0.808 66 A HN 0.092 nan 8.150 nan 0.000 0.449 67 V N 0.151 119.925 119.914 -0.233 0.000 2.379 67 V HA -0.231 3.886 4.120 -0.004 0.000 0.245 67 V C 2.490 178.574 176.094 -0.017 0.000 1.044 67 V CA 2.261 64.450 62.300 -0.186 0.000 1.036 67 V CB -0.585 31.017 31.823 -0.369 0.000 0.664 67 V HN 0.690 nan 8.190 nan 0.000 0.453 68 K N 0.361 120.733 120.400 -0.046 0.000 2.032 68 K HA -0.286 4.031 4.320 -0.004 0.000 0.209 68 K C 2.167 178.770 176.600 0.006 0.000 1.048 68 K CA 2.176 58.454 56.287 -0.015 0.000 0.927 68 K CB -0.141 32.347 32.500 -0.021 0.000 0.712 68 K HN 0.411 nan 8.250 nan 0.000 0.441 69 E N -0.119 120.093 120.200 0.019 0.000 2.204 69 E HA -0.171 4.177 4.350 -0.004 0.000 0.194 69 E C 1.600 178.236 176.600 0.060 0.000 0.989 69 E CA 1.047 57.465 56.400 0.030 0.000 0.824 69 E CB -0.281 29.440 29.700 0.036 0.000 0.756 69 E HN 0.411 nan 8.360 nan 0.000 0.477 70 F N 1.068 120.988 119.950 -0.050 0.000 2.293 70 F HA 0.088 4.613 4.527 -0.004 0.000 0.297 70 F C 1.741 177.522 175.800 -0.031 0.000 1.089 70 F CA 1.267 59.244 58.000 -0.039 0.000 1.377 70 F CB 0.099 39.071 39.000 -0.047 0.000 1.051 70 F HN 0.024 nan 8.300 nan 0.000 0.511 71 E N 0.409 120.549 120.200 -0.101 0.000 2.076 71 E HA 0.065 4.412 4.350 -0.004 0.000 0.190 71 E C 0.667 177.164 176.600 -0.171 0.000 0.979 71 E CA 0.781 57.078 56.400 -0.172 0.000 0.807 71 E CB -0.202 29.486 29.700 -0.021 0.000 0.761 71 E HN 0.271 nan 8.360 nan 0.000 0.454 72 A N 2.324 125.080 122.820 -0.107 0.000 2.540 72 A HA 0.345 4.662 4.320 -0.004 0.000 0.340 72 A C -0.107 177.424 177.584 -0.088 0.000 1.424 72 A CA -0.095 51.890 52.037 -0.087 0.000 0.940 72 A CB -0.829 18.141 19.000 -0.050 0.000 1.149 72 A HN 0.507 nan 8.150 nan 0.000 0.505 73 N N 0.000 118.629 118.700 -0.118 0.000 0.000 73 N HA 0.000 4.737 4.740 -0.004 0.000 0.000 73 N CA 0.000 52.991 53.050 -0.099 0.000 0.000 73 N CB 0.000 38.453 38.487 -0.057 0.000 0.000 73 N HN 0.000 nan 8.380 nan 0.000 0.000