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 1b0w_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 2.404 123.000 120.570 0.043 0.000 2.396 2 I HA 0.281 4.451 4.170 0.000 0.000 0.289 2 I C -0.066 176.079 176.117 0.048 0.000 1.056 2 I CA -0.126 61.200 61.300 0.044 0.000 1.365 2 I CB 1.214 39.239 38.000 0.043 0.000 1.407 2 I HN 0.148 nan 8.210 nan 0.000 0.509 3 Q N 6.848 126.676 119.800 0.047 0.000 2.256 3 Q HA 0.435 4.775 4.340 0.000 0.000 0.254 3 Q C -1.011 175.023 176.000 0.057 0.000 0.916 3 Q CA -0.226 55.609 55.803 0.053 0.000 0.932 3 Q CB 1.134 29.902 28.738 0.049 0.000 1.207 3 Q HN 0.401 nan 8.270 nan 0.000 0.426 4 M N 2.705 122.343 119.600 0.064 0.000 2.227 4 M HA 0.406 4.886 4.480 0.000 0.000 0.335 4 M C -0.872 175.479 176.300 0.085 0.000 1.053 4 M CA -0.368 54.972 55.300 0.066 0.000 0.973 4 M CB 1.377 34.005 32.600 0.047 0.000 1.623 4 M HN 0.500 nan 8.290 nan 0.000 0.434 5 T N 3.087 117.696 114.554 0.091 0.000 2.786 5 T HA 0.497 4.847 4.350 0.000 0.000 0.283 5 T C -0.351 174.423 174.700 0.124 0.000 0.992 5 T CA -0.563 61.597 62.100 0.099 0.000 0.954 5 T CB 1.748 70.668 68.868 0.087 0.000 0.934 5 T HN 0.584 nan 8.240 nan 0.000 0.440 6 Q N 1.906 121.788 119.800 0.138 0.000 2.345 6 Q HA 0.705 5.045 4.340 0.000 0.000 0.268 6 Q C -1.232 174.862 176.000 0.157 0.000 1.054 6 Q CA -0.610 55.299 55.803 0.177 0.000 0.835 6 Q CB 1.718 30.576 28.738 0.200 0.000 1.339 6 Q HN 0.637 nan 8.270 nan 0.000 0.447 7 S N 3.059 118.860 115.700 0.168 0.000 2.536 7 S HA 0.698 5.168 4.470 0.000 0.000 0.271 7 S C -2.745 171.928 174.600 0.122 0.000 1.134 7 S CA -1.280 56.995 58.200 0.125 0.000 0.897 7 S CB 1.666 64.926 63.200 0.100 0.000 1.094 7 S HN 0.498 nan 8.310 nan 0.000 0.473 8 P HA 0.456 nan 4.420 nan 0.000 0.284 8 P C 0.115 177.462 177.300 0.080 0.000 1.292 8 P CA -0.519 62.627 63.100 0.075 0.000 0.800 8 P CB 0.566 32.300 31.700 0.056 0.000 1.188 9 S N -1.416 114.324 115.700 0.066 0.000 2.414 9 S HA 0.052 4.522 4.470 0.000 0.000 0.227 9 S C 0.654 175.286 174.600 0.053 0.000 1.022 9 S CA 0.810 59.047 58.200 0.061 0.000 0.958 9 S CB -0.476 62.756 63.200 0.053 0.000 0.797 9 S HN 0.696 nan 8.310 nan 0.000 0.493 10 S N 0.873 116.604 115.700 0.052 0.000 2.543 10 S HA 0.677 5.147 4.470 0.000 0.000 0.274 10 S C -1.187 173.441 174.600 0.047 0.000 1.149 10 S CA -1.140 57.091 58.200 0.052 0.000 0.866 10 S CB 1.633 64.859 63.200 0.043 0.000 1.111 10 S HN 0.289 nan 8.310 nan 0.000 0.457 11 L N -0.992 120.260 121.223 0.049 0.000 2.403 11 L HA 0.959 5.299 4.340 0.000 0.000 0.253 11 L C -1.397 175.494 176.870 0.036 0.000 1.045 11 L CA -0.693 54.169 54.840 0.037 0.000 0.845 11 L CB 1.203 43.279 42.059 0.028 0.000 1.447 11 L HN 0.769 nan 8.230 nan 0.000 0.411 12 S N 0.301 116.015 115.700 0.025 0.000 2.614 12 S HA 0.940 5.410 4.470 0.000 0.000 0.288 12 S C -0.470 174.137 174.600 0.011 0.000 1.137 12 S CA -0.225 57.989 58.200 0.023 0.000 0.992 12 S CB 1.779 64.992 63.200 0.021 0.000 1.026 12 S HN 1.144 nan 8.310 nan 0.000 0.486 13 A N 2.020 124.845 122.820 0.008 0.000 2.530 13 A HA 0.922 5.242 4.320 0.000 0.000 0.288 13 A C -0.502 177.080 177.584 -0.003 0.000 1.172 13 A CA -0.753 51.281 52.037 -0.004 0.000 0.733 13 A CB 1.248 20.237 19.000 -0.018 0.000 1.320 13 A HN 0.613 nan 8.150 nan 0.000 0.419 14 S N -0.218 115.475 115.700 -0.011 0.000 2.646 14 S HA 0.507 4.977 4.470 0.000 0.000 0.276 14 S C 0.400 174.990 174.600 -0.017 0.000 1.222 14 S CA -0.111 58.083 58.200 -0.010 0.000 1.014 14 S CB 1.439 64.631 63.200 -0.013 0.000 0.991 14 S HN 1.767 nan 8.310 nan 0.000 0.533 15 V N 0.864 120.770 119.914 -0.013 0.000 2.694 15 V HA 0.532 4.652 4.120 0.000 0.000 0.306 15 V C 1.107 177.181 176.094 -0.033 0.000 1.054 15 V CA 0.922 63.210 62.300 -0.020 0.000 1.161 15 V CB -0.238 31.577 31.823 -0.013 0.000 0.916 15 V HN 1.351 nan 8.190 nan 0.000 0.490 16 G N 3.197 111.967 108.800 -0.049 0.000 2.279 16 G HA2 -0.204 3.756 3.960 0.000 0.000 0.223 16 G HA3 -0.204 3.756 3.960 0.000 0.000 0.223 16 G C 0.034 174.894 174.900 -0.068 0.000 1.015 16 G CA 0.180 45.245 45.100 -0.058 0.000 0.621 16 G HN 0.906 nan 8.290 nan 0.000 0.506 17 D N 0.716 121.079 120.400 -0.061 0.000 2.368 17 D HA 0.405 5.045 4.640 0.000 0.000 0.240 17 D C 0.878 177.123 176.300 -0.092 0.000 1.169 17 D CA -0.052 53.909 54.000 -0.066 0.000 0.906 17 D CB 0.671 41.441 40.800 -0.050 0.000 1.187 17 D HN 0.474 nan 8.370 nan 0.000 0.435 18 R N 0.656 121.100 120.500 -0.094 0.000 2.410 18 R HA 0.447 4.787 4.340 0.000 0.000 0.288 18 R C -1.281 174.947 176.300 -0.120 0.000 1.051 18 R CA -0.516 55.511 56.100 -0.122 0.000 1.021 18 R CB 0.666 30.901 30.300 -0.108 0.000 1.032 18 R HN 0.140 nan 8.270 nan 0.000 0.481 19 V N 3.008 122.824 119.914 -0.164 0.000 2.588 19 V HA 0.335 4.455 4.120 0.000 0.000 0.304 19 V C -0.434 175.540 176.094 -0.198 0.000 1.042 19 V CA -0.608 61.598 62.300 -0.156 0.000 0.877 19 V CB 2.138 33.862 31.823 -0.164 0.000 0.996 19 V HN 0.826 nan 8.190 nan 0.000 0.425 20 T N 5.978 120.453 114.554 -0.132 0.000 2.824 20 T HA 0.752 5.102 4.350 0.000 0.000 0.282 20 T C -0.764 173.904 174.700 -0.054 0.000 0.993 20 T CA -0.142 61.884 62.100 -0.123 0.000 0.967 20 T CB 0.803 69.622 68.868 -0.081 0.000 0.960 20 T HN 0.423 nan 8.240 nan 0.000 0.441 21 I N 3.153 123.701 120.570 -0.036 0.000 2.608 21 I HA 0.546 4.716 4.170 0.000 0.000 0.295 21 I C 0.146 176.354 176.117 0.152 0.000 1.049 21 I CA -0.753 60.593 61.300 0.076 0.000 1.063 21 I CB 2.640 40.717 38.000 0.128 0.000 1.248 21 I HN 0.622 nan 8.210 nan 0.000 0.424 22 T N 0.821 115.525 114.554 0.251 0.000 2.907 22 T HA 0.664 5.014 4.350 0.000 0.000 0.292 22 T C -0.967 173.978 174.700 0.408 0.000 1.043 22 T CA -0.718 61.580 62.100 0.330 0.000 1.003 22 T CB 1.718 70.702 68.868 0.194 0.000 1.084 22 T HN 0.552 nan 8.240 nan 0.000 0.483 23 c N 1.760 120.618 118.600 0.429 0.000 2.481 23 c HA 0.588 5.158 4.570 0.000 0.000 0.324 23 c C -0.444 173.802 174.090 0.261 0.000 1.170 23 c CA -0.645 55.858 56.329 0.290 0.000 1.361 23 c CB 1.467 44.065 42.510 0.147 0.000 1.977 23 c HN 0.951 nan 8.230 nan 0.000 0.459 24 Q N 1.799 121.705 119.800 0.176 0.000 2.309 24 Q HA 0.745 5.085 4.340 0.000 0.000 0.264 24 Q C -0.527 175.552 176.000 0.131 0.000 1.008 24 Q CA -0.333 55.556 55.803 0.143 0.000 0.853 24 Q CB 2.301 31.095 28.738 0.095 0.000 1.314 24 Q HN 0.833 nan 8.270 nan 0.000 0.448 25 A N 0.887 123.790 122.820 0.137 0.000 2.337 25 A HA 0.376 4.696 4.320 0.000 0.000 0.329 25 A C 0.717 178.346 177.584 0.075 0.000 1.146 25 A CA -0.595 51.507 52.037 0.107 0.000 0.800 25 A CB 0.973 20.058 19.000 0.142 0.000 1.220 25 A HN 0.853 nan 8.150 nan 0.000 0.472 26 S N 0.805 116.540 115.700 0.059 0.000 2.595 26 S HA 0.051 4.521 4.470 0.000 0.000 0.235 26 S C 0.499 175.123 174.600 0.040 0.000 0.974 26 S CA 0.967 59.195 58.200 0.046 0.000 0.942 26 S CB -0.622 62.603 63.200 0.042 0.000 0.766 26 S HN 1.024 nan 8.310 nan 0.000 0.536 27 Q N -0.589 119.238 119.800 0.046 0.000 2.575 27 Q HA 0.421 4.761 4.340 0.000 0.000 0.290 27 Q C -2.014 174.016 176.000 0.050 0.000 0.963 27 Q CA -1.003 54.824 55.803 0.040 0.000 0.783 27 Q CB 0.362 29.121 28.738 0.035 0.000 1.467 27 Q HN -0.008 nan 8.270 nan 0.000 0.402 28 D N 1.687 122.110 120.400 0.039 0.000 2.363 28 D HA 0.084 4.724 4.640 0.000 0.000 0.263 28 D C 0.527 176.857 176.300 0.050 0.000 1.258 28 D CA -0.096 53.930 54.000 0.043 0.000 0.907 28 D CB 0.531 41.343 40.800 0.020 0.000 1.107 28 D HN 0.581 nan 8.370 nan 0.000 0.495 29 I N -0.014 120.600 120.570 0.074 0.000 3.812 29 I HA 0.157 4.327 4.170 0.000 0.000 0.319 29 I C 0.232 176.326 176.117 -0.039 0.000 1.353 29 I CA -0.609 60.715 61.300 0.039 0.000 1.170 29 I CB -0.461 37.542 38.000 0.004 0.000 1.057 29 I HN 0.134 nan 8.210 nan 0.000 0.411 30 S N 2.178 117.836 115.700 -0.070 0.000 3.521 30 S HA -0.251 4.219 4.470 0.000 0.000 0.362 30 S C 0.378 174.673 174.600 -0.509 0.000 1.044 30 S CA 1.097 59.147 58.200 -0.250 0.000 1.091 30 S CB -1.589 61.453 63.200 -0.263 0.000 0.908 30 S HN 0.880 nan 8.310 nan 0.000 0.473 31 D N -2.535 117.734 120.400 -0.218 0.000 3.079 31 D HA -0.189 4.451 4.640 0.000 0.000 0.214 31 D C -0.327 175.727 176.300 -0.411 0.000 1.145 31 D CA 1.283 55.158 54.000 -0.209 0.000 0.958 31 D CB -1.443 39.267 40.800 -0.150 0.000 1.117 31 D HN 0.724 nan 8.370 nan 0.000 0.416 32 Y N 0.525 120.617 120.300 -0.347 0.000 2.570 32 Y HA 0.464 5.014 4.550 0.000 0.000 0.336 32 Y C 0.649 176.173 175.900 -0.628 0.000 1.284 32 Y CA -0.275 57.363 58.100 -0.770 0.000 1.761 32 Y CB -0.057 37.741 38.460 -1.103 0.000 1.724 32 Y HN 0.071 nan 8.280 nan 0.000 0.455 33 L N 2.975 124.081 121.223 -0.195 0.000 2.401 33 L HA 0.680 5.020 4.340 0.000 0.000 0.266 33 L C -1.383 175.423 176.870 -0.106 0.000 0.991 33 L CA -0.738 53.928 54.840 -0.291 0.000 0.818 33 L CB 1.869 43.469 42.059 -0.765 0.000 1.321 33 L HN 0.264 nan 8.230 nan 0.000 0.413 34 I N 2.867 123.260 120.570 -0.295 0.000 2.608 34 I HA 0.444 4.614 4.170 0.000 0.000 0.295 34 I C -1.831 173.915 176.117 -0.619 0.000 1.049 34 I CA -0.618 60.453 61.300 -0.382 0.000 1.063 34 I CB 2.080 39.765 38.000 -0.526 0.000 1.248 34 I HN 0.717 nan 8.210 nan 0.000 0.424 35 W N 6.460 127.541 121.300 -0.364 0.000 2.529 35 W HA 0.542 5.202 4.660 0.000 0.000 0.321 35 W C -1.019 175.248 176.519 -0.420 0.000 1.047 35 W CA -0.243 56.890 57.345 -0.352 0.000 1.216 35 W CB 1.232 30.416 29.460 -0.459 0.000 1.357 35 W HN 0.306 nan 8.180 nan 0.000 0.489 36 Y N 0.836 121.200 120.300 0.106 0.000 2.621 36 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 36 Y C 0.018 175.917 175.900 -0.002 0.000 1.074 36 Y CA -1.296 56.843 58.100 0.065 0.000 1.149 36 Y CB 1.837 40.378 38.460 0.135 0.000 1.302 36 Y HN 0.263 nan 8.280 nan 0.000 0.501 37 Q N 1.835 121.691 119.800 0.093 0.000 2.337 37 Q HA 0.334 4.674 4.340 0.000 0.000 0.270 37 Q C -1.710 174.224 176.000 -0.110 0.000 1.043 37 Q CA -0.869 54.781 55.803 -0.255 0.000 0.794 37 Q CB 2.018 30.566 28.738 -0.317 0.000 1.281 37 Q HN 0.799 nan 8.270 nan 0.000 0.446 38 Q N 4.160 123.863 119.800 -0.161 0.000 2.394 38 Q HA 0.326 4.666 4.340 0.000 0.000 0.261 38 Q C -1.213 174.738 176.000 -0.080 0.000 1.023 38 Q CA -0.487 55.291 55.803 -0.041 0.000 0.720 38 Q CB 1.174 29.975 28.738 0.105 0.000 1.241 38 Q HN 0.485 nan 8.270 nan 0.000 0.483 39 K N 2.031 122.393 120.400 -0.063 0.000 2.168 39 K HA 0.158 4.478 4.320 0.000 0.000 0.258 39 K C -0.097 176.493 176.600 -0.017 0.000 1.010 39 K CA -0.801 55.462 56.287 -0.040 0.000 0.929 39 K CB 0.691 33.180 32.500 -0.018 0.000 0.998 39 K HN 0.499 nan 8.250 nan 0.000 0.479 40 L N 1.944 123.163 121.223 -0.006 0.000 2.700 40 L HA -0.077 4.263 4.340 0.000 0.000 0.276 40 L C 1.066 177.934 176.870 -0.002 0.000 1.200 40 L CA 1.891 56.731 54.840 0.000 0.000 0.951 40 L CB -0.862 41.201 42.059 0.006 0.000 1.226 40 L HN 0.978 nan 8.230 nan 0.000 0.489 41 G N 2.659 111.456 108.800 -0.006 0.000 2.148 41 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 41 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 41 G C 0.501 175.393 174.900 -0.014 0.000 0.981 41 G CA 0.580 45.674 45.100 -0.010 0.000 0.670 41 G HN 0.614 nan 8.290 nan 0.000 0.528 42 K N -0.328 120.063 120.400 -0.016 0.000 2.352 42 K HA 0.815 5.135 4.320 0.000 0.000 0.240 42 K C 0.506 177.089 176.600 -0.029 0.000 1.017 42 K CA -0.296 55.980 56.287 -0.018 0.000 0.851 42 K CB 1.729 34.223 32.500 -0.010 0.000 1.261 42 K HN 0.481 nan 8.250 nan 0.000 0.451 43 A N 1.575 124.375 122.820 -0.032 0.000 2.304 43 A HA 0.434 4.754 4.320 0.000 0.000 0.271 43 A C -2.360 175.198 177.584 -0.044 0.000 1.091 43 A CA -1.256 50.749 52.037 -0.053 0.000 0.812 43 A CB -0.268 18.703 19.000 -0.050 0.000 1.056 43 A HN 0.365 nan 8.150 nan 0.000 0.489 44 P HA 0.087 nan 4.420 nan 0.000 0.268 44 P C -0.657 176.679 177.300 0.060 0.000 1.205 44 P CA 0.005 63.072 63.100 -0.055 0.000 0.771 44 P CB 0.415 31.921 31.700 -0.324 0.000 0.858 45 N N 2.479 121.283 118.700 0.173 0.000 2.354 45 N HA 0.258 4.998 4.740 0.000 0.000 0.287 45 N C -0.953 174.718 175.510 0.269 0.000 1.016 45 N CA -0.592 52.569 53.050 0.184 0.000 0.871 45 N CB 1.157 39.689 38.487 0.076 0.000 1.299 45 N HN 0.316 nan 8.380 nan 0.000 0.482 46 L N 4.227 125.587 121.223 0.227 0.000 2.455 46 L HA 0.145 4.485 4.340 0.000 0.000 0.272 46 L C 0.740 177.596 176.870 -0.023 0.000 1.174 46 L CA 0.108 54.926 54.840 -0.036 0.000 0.869 46 L CB 0.556 42.558 42.059 -0.095 0.000 1.130 46 L HN 0.620 nan 8.230 nan 0.000 0.474 47 L N 5.428 126.613 121.223 -0.064 0.000 2.600 47 L HA 0.361 4.701 4.340 0.000 0.000 0.213 47 L C 0.071 176.972 176.870 0.052 0.000 1.045 47 L CA 0.071 54.901 54.840 -0.016 0.000 0.863 47 L CB 0.395 42.397 42.059 -0.095 0.000 1.189 47 L HN 0.485 nan 8.230 nan 0.000 0.484 48 I N -0.633 119.970 120.570 0.056 0.000 2.686 48 I HA 0.304 4.474 4.170 0.000 0.000 0.295 48 I C -1.247 174.910 176.117 0.067 0.000 1.114 48 I CA -0.878 60.469 61.300 0.078 0.000 1.038 48 I CB 2.422 40.549 38.000 0.212 0.000 1.238 48 I HN -0.043 nan 8.210 nan 0.000 0.420 49 Y N 1.216 121.511 120.300 -0.009 0.000 2.669 49 Y HA 0.579 5.129 4.550 0.000 0.000 0.335 49 Y C 0.158 176.107 175.900 0.081 0.000 1.116 49 Y CA -1.465 56.611 58.100 -0.041 0.000 1.081 49 Y CB 0.528 38.911 38.460 -0.128 0.000 1.297 49 Y HN 0.624 nan 8.280 nan 0.000 0.484 50 D N 0.276 120.881 120.400 0.340 0.000 2.811 50 D HA -0.280 4.360 4.640 0.000 0.000 0.231 50 D C 1.035 177.352 176.300 0.027 0.000 1.157 50 D CA 1.989 56.102 54.000 0.188 0.000 0.716 50 D CB -1.153 39.739 40.800 0.154 0.000 1.077 50 D HN 1.773 nan 8.370 nan 0.000 0.428 51 A N -1.617 121.220 122.820 0.029 0.000 2.617 51 A HA -0.371 3.949 4.320 0.000 0.000 0.236 51 A C 1.741 179.427 177.584 0.170 0.000 0.514 51 A CA 3.125 55.205 52.037 0.071 0.000 1.126 51 A CB -2.079 16.982 19.000 0.101 0.000 1.393 51 A HN 1.481 nan 8.150 nan 0.000 0.693 52 S N -2.082 113.655 115.700 0.061 0.000 2.787 52 S HA 0.431 4.901 4.470 0.000 0.000 0.255 52 S C 0.408 174.973 174.600 -0.059 0.000 1.051 52 S CA 1.165 59.393 58.200 0.045 0.000 1.124 52 S CB 0.033 63.265 63.200 0.053 0.000 1.104 52 S HN 2.031 nan 8.310 nan 0.000 0.623 53 T N 2.700 117.124 114.554 -0.216 0.000 2.728 53 T HA 0.601 4.951 4.350 0.000 0.000 0.296 53 T C -0.104 174.363 174.700 -0.387 0.000 0.940 53 T CA -0.580 61.314 62.100 -0.344 0.000 1.013 53 T CB -0.118 68.478 68.868 -0.454 0.000 0.912 53 T HN 0.106 nan 8.240 nan 0.000 0.484 54 L N 3.809 124.949 121.223 -0.138 0.000 2.483 54 L HA 0.361 4.701 4.340 0.000 0.000 0.276 54 L C 0.795 177.690 176.870 0.041 0.000 1.213 54 L CA 0.294 55.123 54.840 -0.020 0.000 0.843 54 L CB 0.239 42.328 42.059 0.049 0.000 1.107 54 L HN 0.715 nan 8.230 nan 0.000 0.487 55 E N 0.559 120.837 120.200 0.131 0.000 2.349 55 E HA 0.207 4.558 4.350 0.000 0.000 0.262 55 E C -0.611 176.067 176.600 0.131 0.000 1.088 55 E CA -0.450 56.072 56.400 0.202 0.000 0.899 55 E CB 0.730 30.528 29.700 0.164 0.000 1.044 55 E HN 0.592 nan 8.360 nan 0.000 0.420 56 T N 0.839 115.464 114.554 0.119 0.000 2.853 56 T HA 0.468 4.818 4.350 0.000 0.000 0.298 56 T C 1.013 175.760 174.700 0.078 0.000 0.978 56 T CA 0.042 62.194 62.100 0.087 0.000 1.152 56 T CB 0.584 69.496 68.868 0.072 0.000 0.914 56 T HN 0.759 nan 8.240 nan 0.000 0.539 57 G N 1.903 110.750 108.800 0.078 0.000 2.255 57 G HA2 -0.183 3.777 3.960 0.000 0.000 0.196 57 G HA3 -0.183 3.777 3.960 0.000 0.000 0.196 57 G C -0.017 174.944 174.900 0.102 0.000 0.998 57 G CA -0.323 44.825 45.100 0.079 0.000 0.656 57 G HN 0.927 nan 8.290 nan 0.000 0.490 58 V N 2.767 122.753 119.914 0.121 0.000 2.614 58 V HA 0.448 4.568 4.120 0.000 0.000 0.291 58 V C -0.989 175.233 176.094 0.213 0.000 1.049 58 V CA -1.059 61.349 62.300 0.180 0.000 1.038 58 V CB 1.011 32.935 31.823 0.168 0.000 0.980 58 V HN 0.194 nan 8.190 nan 0.000 0.481 59 P HA 0.151 nan 4.420 nan 0.000 0.271 59 P C 0.675 178.059 177.300 0.140 0.000 1.233 59 P CA -0.037 63.169 63.100 0.177 0.000 0.789 59 P CB 0.470 32.247 31.700 0.128 0.000 0.951 60 S N 0.310 116.026 115.700 0.027 0.000 2.489 60 S HA -0.085 4.385 4.470 0.000 0.000 0.228 60 S C 1.601 176.152 174.600 -0.082 0.000 0.995 60 S CA 0.500 58.697 58.200 -0.005 0.000 0.934 60 S CB -0.463 62.724 63.200 -0.022 0.000 0.771 60 S HN 0.534 nan 8.310 nan 0.000 0.522 61 R N 0.287 120.665 120.500 -0.202 0.000 2.241 61 R HA -0.005 4.335 4.340 0.000 0.000 0.224 61 R C -0.444 175.586 176.300 -0.450 0.000 1.101 61 R CA 0.815 56.700 56.100 -0.358 0.000 0.995 61 R CB -0.463 29.543 30.300 -0.490 0.000 0.870 61 R HN 0.205 nan 8.270 nan 0.000 0.463 62 F N 1.612 121.483 119.950 -0.132 0.000 2.404 62 F HA 0.399 4.926 4.527 0.000 0.000 0.339 62 F C 0.376 176.055 175.800 -0.201 0.000 1.105 62 F CA -0.585 57.282 58.000 -0.222 0.000 1.087 62 F CB 1.814 40.820 39.000 0.010 0.000 1.143 62 F HN 0.120 nan 8.300 nan 0.000 0.491 63 S N 0.914 116.524 115.700 -0.150 0.000 2.570 63 S HA 0.924 5.394 4.470 0.000 0.000 0.270 63 S C -0.840 173.691 174.600 -0.115 0.000 1.149 63 S CA -0.814 57.334 58.200 -0.086 0.000 0.837 63 S CB 1.736 64.875 63.200 -0.101 0.000 1.124 63 S HN 0.982 nan 8.310 nan 0.000 0.465 64 G N 0.289 109.090 108.800 0.002 0.000 2.638 64 G HA2 0.727 4.687 3.960 0.000 0.000 0.302 64 G HA3 0.727 4.687 3.960 0.000 0.000 0.302 64 G C -0.758 174.203 174.900 0.101 0.000 1.365 64 G CA -0.347 44.792 45.100 0.065 0.000 0.987 64 G HN 1.528 nan 8.290 nan 0.000 0.495 65 S N -0.313 115.473 115.700 0.144 0.000 2.720 65 S HA 0.987 5.457 4.470 0.000 0.000 0.287 65 S C 0.103 174.829 174.600 0.211 0.000 1.168 65 S CA -0.115 58.164 58.200 0.133 0.000 0.832 65 S CB 1.742 64.970 63.200 0.047 0.000 1.166 65 S HN 2.617 nan 8.310 nan 0.000 0.493 66 G N -0.179 108.681 108.800 0.100 0.000 2.408 66 G HA2 0.461 4.421 3.960 0.000 0.000 0.682 66 G HA3 0.461 4.421 3.960 0.000 0.000 0.682 66 G C -0.564 174.275 174.900 -0.100 0.000 1.303 66 G CA 0.142 45.206 45.100 -0.060 0.000 0.966 66 G HN 2.372 nan 8.290 nan 0.000 0.560 67 S N -1.912 113.536 115.700 -0.421 0.000 2.643 67 S HA 0.898 5.369 4.470 0.000 0.000 0.266 67 S C 1.296 175.670 174.600 -0.376 0.000 1.130 67 S CA 0.684 58.750 58.200 -0.224 0.000 0.817 67 S CB 1.088 64.234 63.200 -0.089 0.000 1.107 67 S HN 3.052 nan 8.310 nan 0.000 0.471 68 G N 1.525 110.253 108.800 -0.119 0.000 2.793 68 G HA2 -0.389 3.571 3.960 0.000 0.000 0.334 68 G HA3 -0.389 3.571 3.960 0.000 0.000 0.334 68 G C 0.970 175.835 174.900 -0.058 0.000 1.186 68 G CA 2.188 47.239 45.100 -0.082 0.000 0.960 68 G HN 2.316 nan 8.290 nan 0.000 0.562 69 T N -2.641 111.821 114.554 -0.153 0.000 2.975 69 T HA 0.488 4.838 4.350 0.000 0.000 0.261 69 T C 0.467 175.092 174.700 -0.124 0.000 0.984 69 T CA 1.043 63.118 62.100 -0.041 0.000 0.911 69 T CB 0.968 69.838 68.868 0.003 0.000 1.127 69 T HN 0.466 nan 8.240 nan 0.000 0.514 70 E N 1.059 121.040 120.200 -0.364 0.000 2.145 70 E HA 0.460 4.810 4.350 0.000 0.000 0.270 70 E C -1.759 174.577 176.600 -0.439 0.000 0.906 70 E CA -0.561 55.699 56.400 -0.234 0.000 0.761 70 E CB 1.352 30.981 29.700 -0.119 0.000 1.116 70 E HN 0.457 nan 8.360 nan 0.000 0.408 71 Y N 0.393 120.783 120.300 0.149 0.000 2.462 71 Y HA 0.319 4.869 4.550 0.000 0.000 0.346 71 Y C 0.548 176.650 175.900 0.338 0.000 0.976 71 Y CA -0.772 57.475 58.100 0.244 0.000 1.044 71 Y CB 2.091 40.728 38.460 0.295 0.000 1.230 71 Y HN 0.250 nan 8.280 nan 0.000 0.455 72 T N -0.226 114.574 114.554 0.410 0.000 2.863 72 T HA 0.664 5.014 4.350 0.000 0.000 0.285 72 T C -1.385 173.338 174.700 0.038 0.000 1.009 72 T CA -0.709 61.520 62.100 0.215 0.000 0.989 72 T CB 1.633 70.542 68.868 0.068 0.000 1.004 72 T HN 0.421 nan 8.240 nan 0.000 0.455 73 F N 1.803 121.437 119.950 -0.528 0.000 2.493 73 F HA 0.672 5.199 4.527 0.000 0.000 0.329 73 F C -0.779 174.733 175.800 -0.481 0.000 1.126 73 F CA -0.401 57.049 58.000 -0.916 0.000 0.937 73 F CB 1.920 39.694 39.000 -2.045 0.000 1.146 73 F HN 0.750 nan 8.300 nan 0.000 0.442 74 T N 7.392 121.403 114.554 -0.904 0.000 2.841 74 T HA 0.575 4.925 4.350 0.000 0.000 0.283 74 T C -0.490 173.732 174.700 -0.796 0.000 1.000 74 T CA -0.474 61.207 62.100 -0.698 0.000 0.977 74 T CB 1.460 70.104 68.868 -0.374 0.000 0.979 74 T HN 0.451 nan 8.240 nan 0.000 0.446 75 I N 2.894 123.103 120.570 -0.601 0.000 2.359 75 I HA 0.178 4.348 4.170 0.000 0.000 0.284 75 I C 1.483 177.389 176.117 -0.351 0.000 1.018 75 I CA -0.510 60.490 61.300 -0.499 0.000 1.173 75 I CB 1.697 39.456 38.000 -0.402 0.000 1.326 75 I HN 0.796 nan 8.210 nan 0.000 0.462 76 S N 2.711 118.219 115.700 -0.320 0.000 2.406 76 S HA -0.023 4.447 4.470 0.000 0.000 0.228 76 S C 0.891 175.375 174.600 -0.193 0.000 1.020 76 S CA 0.226 58.291 58.200 -0.225 0.000 0.965 76 S CB 0.119 63.205 63.200 -0.191 0.000 0.798 76 S HN 0.529 nan 8.310 nan 0.000 0.488 77 S N 0.602 116.168 115.700 -0.224 0.000 2.775 77 S HA 0.526 4.996 4.470 0.000 0.000 0.277 77 S C -1.100 173.389 174.600 -0.186 0.000 1.156 77 S CA -0.808 57.290 58.200 -0.170 0.000 1.081 77 S CB 0.838 63.951 63.200 -0.144 0.000 1.054 77 S HN 0.414 nan 8.310 nan 0.000 0.482 78 L N 5.273 126.413 121.223 -0.138 0.000 2.410 78 L HA 0.445 4.785 4.340 0.000 0.000 0.273 78 L C -0.028 176.804 176.870 -0.063 0.000 1.144 78 L CA 0.940 55.719 54.840 -0.102 0.000 0.863 78 L CB 0.641 42.663 42.059 -0.062 0.000 1.140 78 L HN 0.692 nan 8.230 nan 0.000 0.463 79 Q N 5.719 125.494 119.800 -0.042 0.000 2.351 79 Q HA 0.376 4.716 4.340 0.000 0.000 0.273 79 Q C -1.846 174.175 176.000 0.035 0.000 1.077 79 Q CA -1.735 54.061 55.803 -0.010 0.000 0.843 79 Q CB 1.625 30.350 28.738 -0.021 0.000 1.367 79 Q HN 0.416 nan 8.270 nan 0.000 0.449 80 P HA -0.244 nan 4.420 nan 0.000 0.218 80 P C 0.646 177.988 177.300 0.071 0.000 1.146 80 P CA 1.313 64.441 63.100 0.048 0.000 0.813 80 P CB 0.242 31.962 31.700 0.033 0.000 0.778 81 E N -1.190 119.059 120.200 0.081 0.000 2.502 81 E HA -0.094 4.256 4.350 0.000 0.000 0.194 81 E C 0.408 177.105 176.600 0.163 0.000 1.062 81 E CA 0.753 57.215 56.400 0.104 0.000 0.867 81 E CB -0.620 29.139 29.700 0.098 0.000 0.888 81 E HN 0.260 nan 8.360 nan 0.000 0.510 82 D N 1.162 121.681 120.400 0.198 0.000 2.340 82 D HA 0.140 4.780 4.640 0.000 0.000 0.220 82 D C 0.498 177.001 176.300 0.338 0.000 1.039 82 D CA 0.013 54.218 54.000 0.342 0.000 0.866 82 D CB 0.146 41.138 40.800 0.320 0.000 0.913 82 D HN 0.270 nan 8.370 nan 0.000 0.523 83 I N 1.512 122.203 120.570 0.201 0.000 2.671 83 I HA 0.155 4.325 4.170 0.000 0.000 0.285 83 I C 0.608 176.798 176.117 0.120 0.000 1.148 83 I CA 0.210 61.609 61.300 0.165 0.000 1.386 83 I CB 0.116 38.176 38.000 0.100 0.000 1.406 83 I HN -0.085 nan 8.210 nan 0.000 0.540 84 A N 4.444 127.340 122.820 0.126 0.000 2.483 84 A HA 0.649 4.969 4.320 0.000 0.000 0.294 84 A C -0.730 176.809 177.584 -0.075 0.000 1.077 84 A CA -0.645 51.353 52.037 -0.065 0.000 0.633 84 A CB 1.054 19.873 19.000 -0.302 0.000 1.318 84 A HN 0.375 nan 8.150 nan 0.000 0.455 85 T N 1.215 115.655 114.554 -0.191 0.000 2.767 85 T HA 0.619 4.969 4.350 0.000 0.000 0.284 85 T C -1.342 173.131 174.700 -0.378 0.000 0.973 85 T CA 0.354 62.341 62.100 -0.187 0.000 0.996 85 T CB 0.092 68.830 68.868 -0.216 0.000 0.927 85 T HN 0.337 nan 8.240 nan 0.000 0.456 86 Y N 1.971 122.147 120.300 -0.206 0.000 2.387 86 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 86 Y C -0.391 175.364 175.900 -0.242 0.000 1.067 86 Y CA -0.984 57.042 58.100 -0.124 0.000 1.114 86 Y CB 1.077 39.510 38.460 -0.045 0.000 1.208 86 Y HN 0.562 nan 8.280 nan 0.000 0.458 87 Y N 0.642 121.140 120.300 0.331 0.000 2.545 87 Y HA 0.588 5.138 4.550 0.000 0.000 0.348 87 Y C -0.239 175.741 175.900 0.132 0.000 1.002 87 Y CA -1.564 56.711 58.100 0.291 0.000 1.039 87 Y CB 1.641 40.323 38.460 0.369 0.000 1.271 87 Y HN 0.766 nan 8.280 nan 0.000 0.467 88 c N 1.015 119.615 118.600 0.000 0.000 2.454 88 c HA 0.864 5.434 4.570 0.000 0.000 0.336 88 c C -0.797 173.089 174.090 -0.340 0.000 1.189 88 c CA -0.677 55.260 56.329 -0.654 0.000 1.877 88 c CB 1.304 43.062 42.510 -1.254 0.000 2.348 88 c HN 0.909 nan 8.230 nan 0.000 0.508 89 Q N 1.679 121.195 119.800 -0.474 0.000 2.271 89 Q HA 0.484 4.825 4.340 0.000 0.000 0.268 89 Q C -1.359 174.425 176.000 -0.360 0.000 1.021 89 Q CA -0.115 55.385 55.803 -0.506 0.000 0.802 89 Q CB 2.031 30.323 28.738 -0.742 0.000 1.282 89 Q HN 0.933 nan 8.270 nan 0.000 0.431 90 Q N 2.224 121.859 119.800 -0.276 0.000 2.243 90 Q HA 0.309 4.649 4.340 0.000 0.000 0.252 90 Q C -1.046 174.813 176.000 -0.234 0.000 0.909 90 Q CA -0.241 55.434 55.803 -0.213 0.000 0.922 90 Q CB 0.606 29.254 28.738 -0.150 0.000 1.215 90 Q HN 0.680 nan 8.270 nan 0.000 0.427 91 Y N -0.426 119.585 120.300 -0.480 0.000 2.672 91 Y HA 0.441 4.991 4.550 0.000 0.000 0.272 91 Y C 0.013 175.666 175.900 -0.413 0.000 1.055 91 Y CA -1.170 56.337 58.100 -0.988 0.000 1.151 91 Y CB -0.029 37.682 38.460 -1.248 0.000 1.190 91 Y HN 0.766 nan 8.280 nan 0.000 0.574 92 D N 0.848 121.070 120.400 -0.296 0.000 2.137 92 D HA -0.057 4.583 4.640 0.000 0.000 0.202 92 D C -0.277 176.011 176.300 -0.021 0.000 0.970 92 D CA 1.363 55.258 54.000 -0.176 0.000 0.837 92 D CB 0.425 41.246 40.800 0.034 0.000 0.981 92 D HN 0.422 nan 8.370 nan 0.000 0.475 93 D N -1.085 119.383 120.400 0.114 0.000 2.857 93 D HA 0.277 4.917 4.640 0.000 0.000 0.227 93 D C -1.216 175.183 176.300 0.164 0.000 1.192 93 D CA -0.584 53.487 54.000 0.118 0.000 0.857 93 D CB 1.382 42.218 40.800 0.059 0.000 1.645 93 D HN -0.022 nan 8.370 nan 0.000 0.482 94 L N 3.550 124.782 121.223 0.015 0.000 2.397 94 L HA 0.436 4.776 4.340 0.000 0.000 0.271 94 L C -1.510 175.331 176.870 -0.049 0.000 1.148 94 L CA -1.349 53.407 54.840 -0.139 0.000 0.825 94 L CB 0.732 42.632 42.059 -0.265 0.000 1.117 94 L HN 0.368 nan 8.230 nan 0.000 0.456 95 P HA 0.077 nan 4.420 nan 0.000 0.279 95 P C -1.307 176.044 177.300 0.085 0.000 1.239 95 P CA -0.441 62.622 63.100 -0.061 0.000 0.789 95 P CB 0.550 32.239 31.700 -0.018 0.000 0.933 96 Y N 1.349 121.654 120.300 0.008 0.000 2.569 96 Y HA 0.149 4.699 4.550 0.000 0.000 0.332 96 Y C 1.467 177.366 175.900 -0.001 0.000 1.120 96 Y CA -0.279 57.810 58.100 -0.018 0.000 1.416 96 Y CB -0.442 37.998 38.460 -0.034 0.000 1.210 96 Y HN 0.300 nan 8.280 nan 0.000 0.528 97 T N 1.189 115.822 114.554 0.132 0.000 2.888 97 T HA 0.737 5.087 4.350 0.000 0.000 0.284 97 T C -0.686 174.029 174.700 0.024 0.000 1.017 97 T CA -0.793 61.387 62.100 0.133 0.000 1.022 97 T CB 1.294 70.226 68.868 0.106 0.000 1.013 97 T HN 0.156 nan 8.240 nan 0.000 0.465 98 F N 0.409 120.363 119.950 0.006 0.000 2.470 98 F HA 0.669 5.196 4.527 0.000 0.000 0.329 98 F C 1.248 177.072 175.800 0.041 0.000 1.072 98 F CA -0.581 57.418 58.000 -0.001 0.000 0.989 98 F CB 1.395 40.349 39.000 -0.076 0.000 1.193 98 F HN 0.966 nan 8.300 nan 0.000 0.481 99 G N 0.372 109.336 108.800 0.274 0.000 2.653 99 G HA2 0.073 4.033 3.960 0.000 0.000 0.265 99 G HA3 0.073 4.033 3.960 0.000 0.000 0.265 99 G C 0.369 175.461 174.900 0.320 0.000 1.237 99 G CA -0.289 44.946 45.100 0.225 0.000 0.946 99 G HN 0.578 nan 8.290 nan 0.000 0.522 100 Q N -0.330 119.616 119.800 0.244 0.000 2.435 100 Q HA 0.161 4.501 4.340 0.000 0.000 0.207 100 Q C 1.132 177.298 176.000 0.276 0.000 0.956 100 Q CA 0.977 56.921 55.803 0.235 0.000 0.917 100 Q CB -0.292 28.534 28.738 0.147 0.000 0.997 100 Q HN 1.187 nan 8.270 nan 0.000 0.497 101 G N -0.015 108.916 108.800 0.219 0.000 2.690 101 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 101 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 101 G C -0.818 174.044 174.900 -0.063 0.000 1.277 101 G CA -0.272 44.726 45.100 -0.171 0.000 0.799 101 G HN 0.118 nan 8.290 nan 0.000 0.613 102 T N 1.476 115.973 114.554 -0.096 0.000 2.949 102 T HA 0.491 4.841 4.350 0.000 0.000 0.300 102 T C 0.026 174.763 174.700 0.062 0.000 0.988 102 T CA -0.653 61.473 62.100 0.043 0.000 0.993 102 T CB 1.653 70.600 68.868 0.131 0.000 0.984 102 T HN 0.697 nan 8.240 nan 0.000 0.442 103 K N 3.236 123.667 120.400 0.052 0.000 2.285 103 K HA 0.514 4.834 4.320 0.000 0.000 0.286 103 K C -0.208 176.462 176.600 0.116 0.000 1.072 103 K CA -0.552 55.777 56.287 0.071 0.000 0.913 103 K CB 0.607 33.132 32.500 0.041 0.000 1.067 103 K HN 0.489 nan 8.250 nan 0.000 0.479 104 V N 2.948 122.973 119.914 0.185 0.000 2.417 104 V HA 0.469 4.589 4.120 0.000 0.000 0.291 104 V C -0.805 175.371 176.094 0.136 0.000 1.024 104 V CA -0.376 62.021 62.300 0.163 0.000 0.861 104 V CB 1.389 33.320 31.823 0.180 0.000 0.985 104 V HN 0.869 nan 8.190 nan 0.000 0.436 105 E N 5.250 125.503 120.200 0.088 0.000 2.316 105 E HA 0.600 4.950 4.350 0.000 0.000 0.258 105 E C -1.209 175.423 176.600 0.054 0.000 0.952 105 E CA -1.143 55.298 56.400 0.069 0.000 0.818 105 E CB 2.334 32.064 29.700 0.050 0.000 1.260 105 E HN 0.580 nan 8.360 nan 0.000 0.416 106 I N 1.893 122.489 120.570 0.044 0.000 2.378 106 I HA 0.197 4.368 4.170 0.000 0.000 0.291 106 I C 0.199 176.329 176.117 0.023 0.000 0.992 106 I CA -0.767 60.551 61.300 0.031 0.000 1.154 106 I CB 1.173 39.192 38.000 0.030 0.000 1.315 106 I HN 0.309 nan 8.210 nan 0.000 0.448 107 K N 7.094 127.503 120.400 0.015 0.000 2.295 107 K HA 0.378 4.698 4.320 0.000 0.000 0.270 107 K C -0.313 176.292 176.600 0.010 0.000 1.011 107 K CA 0.020 56.314 56.287 0.012 0.000 0.953 107 K CB 1.016 33.520 32.500 0.007 0.000 0.956 107 K HN 0.661 nan 8.250 nan 0.000 0.477 108 R N 0.000 120.506 120.500 0.009 0.000 2.786 108 R HA 0.000 4.340 4.340 0.000 0.000 0.208 108 R CA 0.000 56.105 56.100 0.008 0.000 0.921 108 R CB 0.000 30.306 30.300 0.010 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535