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 2gsc_1_E DATA FIRST_RESID 10 DATA SEQUENCE PHERLDAWRD SMELVEMIYR LTEVFPDQER YGLTAQLRRA AVSIPSNIAE DATA SEQUENCE GAARRSTPDY SRFLSIARGS LSELDTQVQI AARLGYSRSE DDQSVRRQVD DATA SEQUENCE LVFAKLTALM NA 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.069 177.300 -0.385 0.000 1.155 10 P CA 0.000 62.858 63.100 -0.404 0.000 0.800 10 P CB 0.000 31.508 31.700 -0.320 0.000 0.726 11 H N 0.944 119.833 119.070 -0.302 0.000 2.546 11 H HA 0.236 4.792 4.556 0.000 0.000 0.277 11 H C 1.221 176.236 175.328 -0.521 0.000 1.004 11 H CA 1.306 57.157 56.048 -0.327 0.000 1.231 11 H CB -0.356 29.182 29.762 -0.373 0.000 1.382 11 H HN 0.354 nan 8.280 nan 0.000 0.580 12 E N 0.907 120.546 120.200 -0.935 0.000 2.478 12 E HA -0.018 4.332 4.350 0.000 0.000 0.198 12 E C 1.346 177.796 176.600 -0.251 0.000 1.046 12 E CA 0.151 56.022 56.400 -0.882 0.000 0.870 12 E CB 0.082 29.247 29.700 -0.893 0.000 0.818 12 E HN 0.558 nan 8.360 nan 0.000 0.527 13 R N 0.251 120.645 120.500 -0.176 0.000 2.334 13 R HA 0.192 4.532 4.340 0.000 0.000 0.216 13 R C 0.276 176.596 176.300 0.033 0.000 0.905 13 R CA -0.135 55.939 56.100 -0.044 0.000 1.064 13 R CB 0.359 30.621 30.300 -0.062 0.000 1.046 13 R HN 0.039 nan 8.270 nan 0.000 0.508 14 L N 0.474 121.740 121.223 0.072 0.000 2.371 14 L HA 0.110 4.450 4.340 0.000 0.000 0.272 14 L C 0.584 177.573 176.870 0.198 0.000 1.124 14 L CA -0.086 54.837 54.840 0.138 0.000 0.816 14 L CB 1.132 43.301 42.059 0.183 0.000 1.129 14 L HN -0.032 nan 8.230 nan 0.000 0.448 15 D N 1.345 121.831 120.400 0.144 0.000 2.194 15 D HA -0.086 4.554 4.640 0.000 0.000 0.204 15 D C 2.011 178.397 176.300 0.142 0.000 0.964 15 D CA 1.278 55.356 54.000 0.131 0.000 0.846 15 D CB 0.185 41.034 40.800 0.083 0.000 0.962 15 D HN 0.707 nan 8.370 nan 0.000 0.490 16 A N 0.064 122.971 122.820 0.146 0.000 1.902 16 A HA -0.168 4.152 4.320 0.000 0.000 0.217 16 A C 1.961 179.647 177.584 0.171 0.000 1.181 16 A CA 1.126 53.240 52.037 0.128 0.000 0.623 16 A CB -1.104 17.962 19.000 0.110 0.000 0.818 16 A HN 0.448 nan 8.150 nan 0.000 0.443 17 W N 0.479 121.818 121.300 0.066 0.000 2.352 17 W HA -0.164 4.496 4.660 0.000 0.000 0.322 17 W C 2.513 179.067 176.519 0.059 0.000 1.208 17 W CA 2.112 59.502 57.345 0.075 0.000 1.286 17 W CB -0.300 29.231 29.460 0.118 0.000 1.167 17 W HN 0.215 nan 8.180 nan 0.000 0.469 18 R N -0.015 120.694 120.500 0.348 0.000 2.134 18 R HA -0.236 4.104 4.340 0.000 0.000 0.248 18 R C 1.687 177.957 176.300 -0.049 0.000 1.143 18 R CA 2.168 58.347 56.100 0.131 0.000 0.957 18 R CB -0.878 29.543 30.300 0.201 0.000 0.867 18 R HN 0.248 nan 8.270 nan 0.000 0.441 19 D N -0.406 119.995 120.400 0.001 0.000 2.183 19 D HA -0.039 4.601 4.640 0.000 0.000 0.203 19 D C 1.935 178.198 176.300 -0.062 0.000 0.969 19 D CA 0.906 54.896 54.000 -0.017 0.000 0.842 19 D CB -0.183 40.632 40.800 0.024 0.000 0.957 19 D HN 0.051 nan 8.370 nan 0.000 0.484 20 S N 0.464 116.107 115.700 -0.094 0.000 2.370 20 S HA -0.130 4.340 4.470 0.000 0.000 0.226 20 S C 1.964 176.433 174.600 -0.218 0.000 1.033 20 S CA 0.866 58.986 58.200 -0.133 0.000 1.011 20 S CB -0.067 63.044 63.200 -0.148 0.000 0.852 20 S HN 0.231 nan 8.310 nan 0.000 0.457 21 M N 0.849 120.216 119.600 -0.387 0.000 2.159 21 M HA -0.064 4.416 4.480 0.000 0.000 0.263 21 M C 2.242 178.412 176.300 -0.217 0.000 1.063 21 M CA 1.355 56.406 55.300 -0.415 0.000 1.110 21 M CB -1.252 30.935 32.600 -0.687 0.000 1.374 21 M HN 0.252 nan 8.290 nan 0.000 0.411 22 E N 0.829 120.937 120.200 -0.154 0.000 2.072 22 E HA -0.158 4.192 4.350 0.000 0.000 0.191 22 E C 1.888 178.457 176.600 -0.053 0.000 0.985 22 E CA 0.872 57.222 56.400 -0.082 0.000 0.801 22 E CB -0.364 29.306 29.700 -0.050 0.000 0.750 22 E HN 0.292 nan 8.360 nan 0.000 0.452 23 L N -0.210 120.984 121.223 -0.048 0.000 2.012 23 L HA -0.168 4.172 4.340 0.000 0.000 0.210 23 L C 2.235 179.104 176.870 -0.002 0.000 1.073 23 L CA 1.533 56.362 54.840 -0.018 0.000 0.748 23 L CB -0.701 41.352 42.059 -0.009 0.000 0.891 23 L HN 0.110 nan 8.230 nan 0.000 0.431 24 V N -0.065 119.839 119.914 -0.018 0.000 2.282 24 V HA -0.374 3.746 4.120 0.000 0.000 0.249 24 V C 2.535 178.683 176.094 0.090 0.000 1.057 24 V CA 2.337 64.663 62.300 0.043 0.000 1.032 24 V CB -0.732 31.073 31.823 -0.030 0.000 0.645 24 V HN 0.549 nan 8.190 nan 0.000 0.447 25 E N -0.641 119.555 120.200 -0.006 0.000 2.077 25 E HA -0.228 4.122 4.350 0.000 0.000 0.193 25 E C 2.248 178.873 176.600 0.041 0.000 0.989 25 E CA 1.504 57.902 56.400 -0.003 0.000 0.800 25 E CB -0.230 29.444 29.700 -0.043 0.000 0.746 25 E HN 0.554 nan 8.360 nan 0.000 0.452 26 M N 0.297 119.910 119.600 0.022 0.000 2.117 26 M HA -0.159 4.321 4.480 0.000 0.000 0.262 26 M C 2.245 178.553 176.300 0.013 0.000 1.065 26 M CA 1.108 56.418 55.300 0.016 0.000 1.114 26 M CB -0.144 32.461 32.600 0.008 0.000 1.361 26 M HN 0.136 nan 8.290 nan 0.000 0.408 27 I N -0.954 119.627 120.570 0.019 0.000 2.315 27 I HA -0.250 3.920 4.170 0.000 0.000 0.248 27 I C 2.215 178.260 176.117 -0.120 0.000 1.117 27 I CA 1.729 62.999 61.300 -0.050 0.000 1.404 27 I CB -1.146 36.827 38.000 -0.045 0.000 1.071 27 I HN 0.265 nan 8.210 nan 0.000 0.419 28 Y N 1.412 121.644 120.300 -0.113 0.000 2.145 28 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 28 Y C 2.889 178.715 175.900 -0.124 0.000 1.145 28 Y CA 1.564 59.592 58.100 -0.120 0.000 1.148 28 Y CB -0.267 38.142 38.460 -0.085 0.000 0.981 28 Y HN 0.069 nan 8.280 nan 0.000 0.507 29 R N -0.530 120.003 120.500 0.055 0.000 2.081 29 R HA -0.186 4.154 4.340 0.000 0.000 0.235 29 R C 2.172 178.445 176.300 -0.045 0.000 1.131 29 R CA 1.554 57.657 56.100 0.006 0.000 0.960 29 R CB -0.742 29.567 30.300 0.016 0.000 0.856 29 R HN 0.292 nan 8.270 nan 0.000 0.436 30 L N 0.989 122.167 121.223 -0.076 0.000 2.046 30 L HA -0.157 4.183 4.340 0.000 0.000 0.208 30 L C 2.282 179.003 176.870 -0.249 0.000 1.077 30 L CA 2.168 56.959 54.840 -0.082 0.000 0.747 30 L CB -0.450 41.571 42.059 -0.062 0.000 0.896 30 L HN 0.274 nan 8.230 nan 0.000 0.432 31 T N -4.984 109.260 114.554 -0.516 0.000 3.081 31 T HA -0.037 4.313 4.350 0.000 0.000 0.255 31 T C 1.641 176.089 174.700 -0.420 0.000 1.113 31 T CA 0.534 62.053 62.100 -0.968 0.000 1.082 31 T CB -0.342 67.893 68.868 -1.055 0.000 0.939 31 T HN 0.397 nan 8.240 nan 0.000 0.506 32 E N 0.967 121.041 120.200 -0.209 0.000 2.187 32 E HA -0.145 4.205 4.350 0.000 0.000 0.199 32 E C 1.960 178.543 176.600 -0.029 0.000 1.004 32 E CA 1.732 58.080 56.400 -0.088 0.000 0.813 32 E CB -0.144 29.535 29.700 -0.035 0.000 0.736 32 E HN 0.683 nan 8.360 nan 0.000 0.468 33 V N -2.042 117.892 119.914 0.034 0.000 3.621 33 V HA 0.145 4.265 4.120 0.000 0.000 0.285 33 V C 0.596 176.795 176.094 0.175 0.000 1.346 33 V CA -0.345 62.010 62.300 0.091 0.000 1.104 33 V CB -0.538 31.341 31.823 0.093 0.000 0.913 33 V HN -0.108 nan 8.190 nan 0.000 0.432 34 F N 2.294 122.167 119.950 -0.128 0.000 2.586 34 F HA 0.438 4.965 4.527 0.000 0.000 0.344 34 F C -1.656 173.969 175.800 -0.293 0.000 1.188 34 F CA -2.432 55.423 58.000 -0.241 0.000 1.359 34 F CB -0.638 38.225 39.000 -0.228 0.000 1.129 34 F HN 0.087 nan 8.300 nan 0.000 0.609 35 P HA 0.012 nan 4.420 nan 0.000 0.265 35 P C 0.424 177.623 177.300 -0.167 0.000 1.193 35 P CA 0.113 63.052 63.100 -0.268 0.000 0.765 35 P CB 0.512 31.964 31.700 -0.414 0.000 0.823 36 D N 2.200 122.531 120.400 -0.117 0.000 2.203 36 D HA -0.201 4.439 4.640 0.000 0.000 0.199 36 D C 1.790 178.024 176.300 -0.110 0.000 0.997 36 D CA 1.307 55.241 54.000 -0.109 0.000 0.863 36 D CB -0.034 40.720 40.800 -0.077 0.000 0.928 36 D HN 0.553 nan 8.370 nan 0.000 0.458 37 Q N 0.340 120.084 119.800 -0.092 0.000 2.364 37 Q HA -0.113 4.227 4.340 0.000 0.000 0.207 37 Q C 0.919 176.890 176.000 -0.048 0.000 0.970 37 Q CA 0.879 56.649 55.803 -0.054 0.000 0.888 37 Q CB -0.151 28.563 28.738 -0.039 0.000 0.951 37 Q HN 0.250 nan 8.270 nan 0.000 0.469 38 E N 0.606 120.754 120.200 -0.086 0.000 2.465 38 E HA 0.122 4.472 4.350 0.000 0.000 0.195 38 E C 1.371 177.931 176.600 -0.067 0.000 1.028 38 E CA -0.286 56.089 56.400 -0.040 0.000 0.899 38 E CB 0.182 29.863 29.700 -0.031 0.000 1.032 38 E HN 0.239 nan 8.360 nan 0.000 0.468 39 R N -0.175 120.211 120.500 -0.189 0.000 2.117 39 R HA -0.159 4.181 4.340 0.000 0.000 0.243 39 R C 0.734 176.795 176.300 -0.398 0.000 1.143 39 R CA 1.333 57.190 56.100 -0.405 0.000 0.968 39 R CB 0.032 29.886 30.300 -0.744 0.000 0.863 39 R HN 0.275 nan 8.270 nan 0.000 0.444 40 Y N -1.727 118.573 120.300 0.001 0.000 2.500 40 Y HA 0.365 4.915 4.550 0.000 0.000 0.246 40 Y C 0.926 176.832 175.900 0.010 0.000 1.146 40 Y CA 0.286 58.388 58.100 0.002 0.000 1.230 40 Y CB 0.959 39.421 38.460 0.004 0.000 1.214 40 Y HN 0.204 nan 8.280 nan 0.000 0.526 41 G N -0.119 108.765 108.800 0.139 0.000 2.515 41 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 41 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 41 G C 0.090 175.038 174.900 0.080 0.000 1.274 41 G CA -0.351 44.799 45.100 0.083 0.000 0.874 41 G HN 0.161 nan 8.290 nan 0.000 0.631 42 L N 0.088 121.376 121.223 0.109 0.000 2.093 42 L HA -0.058 4.282 4.340 0.000 0.000 0.208 42 L C 3.067 180.011 176.870 0.123 0.000 1.085 42 L CA 2.653 57.587 54.840 0.156 0.000 0.755 42 L CB -0.530 41.689 42.059 0.268 0.000 0.904 42 L HN 0.846 nan 8.230 nan 0.000 0.435 43 T N 0.031 114.636 114.554 0.086 0.000 2.652 43 T HA -0.214 4.136 4.350 0.000 0.000 0.267 43 T C 1.873 176.473 174.700 -0.167 0.000 1.039 43 T CA 1.531 63.566 62.100 -0.110 0.000 1.153 43 T CB -0.338 68.440 68.868 -0.151 0.000 0.863 43 T HN 0.537 nan 8.240 nan 0.000 0.428 44 A N 0.840 123.605 122.820 -0.092 0.000 1.933 44 A HA -0.149 4.172 4.320 0.000 0.000 0.218 44 A C 2.272 179.835 177.584 -0.034 0.000 1.175 44 A CA 1.774 53.777 52.037 -0.057 0.000 0.628 44 A CB -0.684 18.345 19.000 0.048 0.000 0.814 44 A HN 0.391 nan 8.150 nan 0.000 0.444 45 Q N -1.179 118.620 119.800 -0.002 0.000 2.172 45 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 45 Q C 1.828 177.824 176.000 -0.007 0.000 0.964 45 Q CA 0.958 56.770 55.803 0.014 0.000 0.855 45 Q CB -0.304 28.457 28.738 0.038 0.000 0.918 45 Q HN 0.479 nan 8.270 nan 0.000 0.444 46 L N 0.002 121.203 121.223 -0.037 0.000 2.072 46 L HA -0.043 4.297 4.340 0.000 0.000 0.205 46 L C 1.969 178.768 176.870 -0.118 0.000 1.079 46 L CA 1.729 56.531 54.840 -0.064 0.000 0.752 46 L CB -0.467 41.537 42.059 -0.091 0.000 0.906 46 L HN 0.128 nan 8.230 nan 0.000 0.436 47 R N -1.131 119.240 120.500 -0.216 0.000 2.075 47 R HA -0.126 4.214 4.340 0.000 0.000 0.232 47 R C 2.334 178.613 176.300 -0.034 0.000 1.126 47 R CA 1.283 57.208 56.100 -0.293 0.000 0.963 47 R CB -0.307 29.605 30.300 -0.646 0.000 0.858 47 R HN 0.282 nan 8.270 nan 0.000 0.435 48 R N 0.826 121.318 120.500 -0.015 0.000 2.081 48 R HA -0.120 4.220 4.340 0.000 0.000 0.235 48 R C 2.110 178.436 176.300 0.043 0.000 1.131 48 R CA 1.611 57.735 56.100 0.039 0.000 0.960 48 R CB -0.248 30.073 30.300 0.035 0.000 0.856 48 R HN 0.212 nan 8.270 nan 0.000 0.436 49 A N 0.715 123.551 122.820 0.027 0.000 1.902 49 A HA -0.089 4.231 4.320 0.000 0.000 0.217 49 A C 2.375 179.983 177.584 0.041 0.000 1.181 49 A CA 1.701 53.759 52.037 0.035 0.000 0.623 49 A CB -0.808 18.209 19.000 0.028 0.000 0.818 49 A HN 0.565 nan 8.150 nan 0.000 0.443 50 A N -0.625 122.217 122.820 0.037 0.000 1.873 50 A HA 0.039 4.360 4.320 0.000 0.000 0.215 50 A C 2.201 179.815 177.584 0.050 0.000 1.186 50 A CA 1.626 53.689 52.037 0.044 0.000 0.616 50 A CB -0.991 18.038 19.000 0.049 0.000 0.823 50 A HN 0.398 nan 8.150 nan 0.000 0.442 51 V N 1.302 121.267 119.914 0.084 0.000 2.380 51 V HA -0.284 3.836 4.120 0.000 0.000 0.251 51 V C 2.990 179.111 176.094 0.046 0.000 1.063 51 V CA 2.465 64.805 62.300 0.068 0.000 1.055 51 V CB -1.027 30.859 31.823 0.105 0.000 0.657 51 V HN 0.830 nan 8.190 nan 0.000 0.455 52 S N -0.301 115.433 115.700 0.057 0.000 2.423 52 S HA -0.106 4.364 4.470 0.000 0.000 0.231 52 S C 1.846 176.487 174.600 0.068 0.000 1.014 52 S CA 1.397 59.636 58.200 0.065 0.000 0.965 52 S CB -0.578 62.664 63.200 0.069 0.000 0.785 52 S HN 0.564 nan 8.310 nan 0.000 0.495 53 I N 2.792 123.393 120.570 0.052 0.000 2.090 53 I HA -0.064 4.106 4.170 0.000 0.000 0.236 53 I C -0.382 175.768 176.117 0.054 0.000 1.064 53 I CA 1.078 62.410 61.300 0.053 0.000 1.324 53 I CB -1.415 36.606 38.000 0.035 0.000 1.044 53 I HN 0.248 nan 8.210 nan 0.000 0.399 54 P HA -0.086 nan 4.420 nan 0.000 0.218 54 P C 1.663 179.040 177.300 0.127 0.000 1.149 54 P CA 1.480 64.573 63.100 -0.013 0.000 0.817 54 P CB -0.031 31.468 31.700 -0.336 0.000 0.785 55 S N 0.487 116.231 115.700 0.073 0.000 2.353 55 S HA -0.186 4.285 4.470 0.000 0.000 0.222 55 S C 1.870 176.487 174.600 0.029 0.000 1.035 55 S CA 1.926 60.162 58.200 0.059 0.000 1.025 55 S CB -1.274 61.957 63.200 0.051 0.000 0.902 55 S HN 0.317 nan 8.310 nan 0.000 0.440 56 N N 0.849 119.601 118.700 0.087 0.000 2.244 56 N HA 0.054 4.794 4.740 0.000 0.000 0.183 56 N C 1.611 177.177 175.510 0.093 0.000 1.016 56 N CA 0.926 54.061 53.050 0.141 0.000 0.866 56 N CB -0.252 38.394 38.487 0.265 0.000 0.980 56 N HN 0.330 nan 8.380 nan 0.000 0.430 57 I N 0.779 121.428 120.570 0.131 0.000 2.142 57 I HA -0.268 3.902 4.170 0.000 0.000 0.240 57 I C 2.404 178.509 176.117 -0.021 0.000 1.078 57 I CA 1.033 62.439 61.300 0.177 0.000 1.343 57 I CB -0.345 37.831 38.000 0.293 0.000 1.046 57 I HN 0.163 nan 8.210 nan 0.000 0.405 58 A N 0.137 122.872 122.820 -0.142 0.000 1.902 58 A HA -0.281 4.039 4.320 0.000 0.000 0.217 58 A C 2.297 179.553 177.584 -0.546 0.000 1.181 58 A CA 2.083 53.722 52.037 -0.663 0.000 0.623 58 A CB -0.698 17.907 19.000 -0.658 0.000 0.818 58 A HN 0.514 nan 8.150 nan 0.000 0.443 59 E N -0.609 119.336 120.200 -0.426 0.000 2.077 59 E HA -0.086 4.264 4.350 0.000 0.000 0.193 59 E C 2.026 178.153 176.600 -0.788 0.000 0.989 59 E CA 1.087 57.140 56.400 -0.579 0.000 0.800 59 E CB -0.433 28.879 29.700 -0.647 0.000 0.746 59 E HN 0.495 nan 8.360 nan 0.000 0.452 60 G N 0.540 108.898 108.800 -0.736 0.000 2.404 60 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 60 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 60 G C 1.662 176.123 174.900 -0.732 0.000 1.174 60 G CA 0.793 45.592 45.100 -0.501 0.000 0.780 60 G HN 0.405 nan 8.290 nan 0.000 0.537 61 A N 1.014 123.314 122.820 -0.867 0.000 1.972 61 A HA 0.320 4.640 4.320 0.000 0.000 0.219 61 A C 2.651 179.929 177.584 -0.510 0.000 1.169 61 A CA 2.044 53.479 52.037 -1.002 0.000 0.635 61 A CB -0.533 18.198 19.000 -0.447 0.000 0.810 61 A HN 0.782 nan 8.150 nan 0.000 0.446 62 A N -0.809 121.786 122.820 -0.374 0.000 2.206 62 A HA 0.094 4.414 4.320 0.000 0.000 0.211 62 A C 1.130 178.586 177.584 -0.213 0.000 1.158 62 A CA -0.087 51.813 52.037 -0.229 0.000 0.761 62 A CB -0.106 18.779 19.000 -0.192 0.000 0.801 62 A HN 0.336 nan 8.150 nan 0.000 0.473 63 R N 0.526 120.866 120.500 -0.267 0.000 2.340 63 R HA 0.181 4.521 4.340 0.000 0.000 0.300 63 R C 0.985 177.211 176.300 -0.122 0.000 1.069 63 R CA -0.029 55.975 56.100 -0.160 0.000 0.984 63 R CB 0.503 30.736 30.300 -0.111 0.000 1.003 63 R HN 0.638 nan 8.270 nan 0.000 0.459 64 R N 0.873 121.335 120.500 -0.063 0.000 2.094 64 R HA -0.120 4.220 4.340 0.000 0.000 0.239 64 R C 0.798 177.101 176.300 0.006 0.000 1.137 64 R CA 1.547 57.630 56.100 -0.029 0.000 0.943 64 R CB -0.656 29.636 30.300 -0.015 0.000 0.850 64 R HN 0.599 nan 8.270 nan 0.000 0.433 65 S N 0.241 115.956 115.700 0.025 0.000 2.562 65 S HA 0.075 4.545 4.470 0.000 0.000 0.281 65 S C 0.732 175.398 174.600 0.111 0.000 1.333 65 S CA -0.393 57.843 58.200 0.060 0.000 1.052 65 S CB 1.734 64.971 63.200 0.062 0.000 0.884 65 S HN 0.172 nan 8.310 nan 0.000 0.506 66 T N 3.478 118.103 114.554 0.118 0.000 2.896 66 T HA 0.072 4.422 4.350 0.000 0.000 0.263 66 T C -0.947 173.840 174.700 0.145 0.000 1.050 66 T CA 0.965 63.161 62.100 0.159 0.000 1.140 66 T CB -1.238 67.693 68.868 0.104 0.000 0.877 66 T HN 0.559 nan 8.240 nan 0.000 0.457 67 P HA -0.080 nan 4.420 nan 0.000 0.215 67 P C 0.827 178.198 177.300 0.117 0.000 1.157 67 P CA 1.229 64.379 63.100 0.082 0.000 0.874 67 P CB -0.071 31.663 31.700 0.057 0.000 0.790 68 D N -2.564 117.930 120.400 0.158 0.000 2.183 68 D HA -0.154 4.486 4.640 0.000 0.000 0.203 68 D C 1.797 178.340 176.300 0.405 0.000 0.969 68 D CA 0.762 54.905 54.000 0.238 0.000 0.842 68 D CB -0.882 40.070 40.800 0.254 0.000 0.957 68 D HN 0.109 nan 8.370 nan 0.000 0.484 69 Y N 1.490 121.894 120.300 0.172 0.000 2.181 69 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 69 Y C 2.371 178.354 175.900 0.138 0.000 1.146 69 Y CA 0.874 59.066 58.100 0.153 0.000 1.164 69 Y CB -0.521 37.984 38.460 0.075 0.000 0.982 69 Y HN -0.112 nan 8.280 nan 0.000 0.515 70 S N -0.235 115.595 115.700 0.218 0.000 2.383 70 S HA -0.159 4.311 4.470 0.000 0.000 0.227 70 S C 2.138 176.780 174.600 0.070 0.000 1.026 70 S CA 1.213 59.455 58.200 0.069 0.000 0.981 70 S CB -0.238 62.973 63.200 0.020 0.000 0.818 70 S HN 0.442 nan 8.310 nan 0.000 0.472 71 R N -0.149 120.393 120.500 0.069 0.000 2.115 71 R HA -0.021 4.319 4.340 0.000 0.000 0.230 71 R C 1.606 177.837 176.300 -0.115 0.000 1.111 71 R CA 1.230 57.294 56.100 -0.059 0.000 0.976 71 R CB -0.248 29.964 30.300 -0.146 0.000 0.870 71 R HN 0.357 nan 8.270 nan 0.000 0.445 72 F N 0.564 120.563 119.950 0.081 0.000 2.234 72 F HA -0.017 4.510 4.527 0.000 0.000 0.296 72 F C 1.964 177.812 175.800 0.079 0.000 1.089 72 F CA 0.830 58.878 58.000 0.080 0.000 1.343 72 F CB -0.098 38.955 39.000 0.088 0.000 1.040 72 F HN -0.041 nan 8.300 nan 0.000 0.498 73 L N -1.153 120.222 121.223 0.255 0.000 2.201 73 L HA -0.185 4.155 4.340 0.000 0.000 0.212 73 L C 2.264 179.161 176.870 0.045 0.000 1.105 73 L CA 0.944 55.860 54.840 0.128 0.000 0.775 73 L CB -0.715 41.369 42.059 0.042 0.000 0.913 73 L HN 0.067 nan 8.230 nan 0.000 0.440 74 S N -0.003 115.712 115.700 0.026 0.000 2.395 74 S HA -0.004 4.466 4.470 0.000 0.000 0.225 74 S C 1.950 176.552 174.600 0.003 0.000 1.027 74 S CA 0.780 58.975 58.200 -0.007 0.000 0.965 74 S CB -0.066 63.120 63.200 -0.023 0.000 0.812 74 S HN 0.284 nan 8.310 nan 0.000 0.482 75 I N 2.127 122.700 120.570 0.005 0.000 2.179 75 I HA -0.197 3.973 4.170 0.000 0.000 0.242 75 I C 2.770 178.919 176.117 0.054 0.000 1.088 75 I CA 1.091 62.400 61.300 0.016 0.000 1.357 75 I CB -0.616 37.381 38.000 -0.005 0.000 1.051 75 I HN 0.244 nan 8.210 nan 0.000 0.409 76 A N 0.709 123.579 122.820 0.083 0.000 1.917 76 A HA -0.271 4.049 4.320 0.000 0.000 0.219 76 A C 2.498 180.116 177.584 0.057 0.000 1.182 76 A CA 1.857 53.944 52.037 0.083 0.000 0.633 76 A CB -0.676 18.384 19.000 0.100 0.000 0.819 76 A HN 0.331 nan 8.150 nan 0.000 0.448 77 R N -0.944 119.574 120.500 0.029 0.000 2.119 77 R HA -0.068 4.272 4.340 0.000 0.000 0.222 77 R C 2.367 178.716 176.300 0.081 0.000 1.088 77 R CA 1.104 57.215 56.100 0.020 0.000 0.984 77 R CB -0.589 29.666 30.300 -0.075 0.000 0.884 77 R HN 0.525 nan 8.270 nan 0.000 0.447 78 G N 0.053 108.888 108.800 0.059 0.000 2.459 78 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 78 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 78 G C 1.433 176.375 174.900 0.070 0.000 1.183 78 G CA 1.072 46.210 45.100 0.063 0.000 0.776 78 G HN 0.335 nan 8.290 nan 0.000 0.552 79 S N 0.519 116.257 115.700 0.064 0.000 2.399 79 S HA -0.105 4.365 4.470 0.000 0.000 0.231 79 S C 2.140 176.783 174.600 0.071 0.000 1.022 79 S CA 1.093 59.330 58.200 0.061 0.000 0.983 79 S CB -0.287 62.949 63.200 0.059 0.000 0.803 79 S HN 0.228 nan 8.310 nan 0.000 0.480 80 L N 2.169 123.448 121.223 0.093 0.000 2.046 80 L HA -0.065 4.275 4.340 0.000 0.000 0.208 80 L C 2.160 179.103 176.870 0.121 0.000 1.077 80 L CA 1.644 56.555 54.840 0.118 0.000 0.747 80 L CB -0.927 41.234 42.059 0.170 0.000 0.896 80 L HN 0.179 nan 8.230 nan 0.000 0.432 81 S N -0.672 115.108 115.700 0.133 0.000 2.368 81 S HA -0.168 4.302 4.470 0.000 0.000 0.224 81 S C 1.779 176.411 174.600 0.053 0.000 1.029 81 S CA 1.362 59.617 58.200 0.092 0.000 0.988 81 S CB -0.363 62.899 63.200 0.103 0.000 0.838 81 S HN 0.539 nan 8.310 nan 0.000 0.462 82 E N 1.060 121.293 120.200 0.055 0.000 2.077 82 E HA -0.101 4.249 4.350 0.000 0.000 0.193 82 E C 2.124 178.748 176.600 0.039 0.000 0.989 82 E CA 0.897 57.322 56.400 0.041 0.000 0.800 82 E CB -0.288 29.437 29.700 0.041 0.000 0.746 82 E HN 0.381 nan 8.360 nan 0.000 0.452 83 L N 1.230 122.479 121.223 0.043 0.000 2.012 83 L HA -0.245 4.095 4.340 0.000 0.000 0.210 83 L C 2.107 178.998 176.870 0.035 0.000 1.073 83 L CA 2.034 56.897 54.840 0.038 0.000 0.748 83 L CB -0.173 41.908 42.059 0.037 0.000 0.891 83 L HN 0.050 nan 8.230 nan 0.000 0.431 84 D N -1.085 119.334 120.400 0.031 0.000 2.104 84 D HA -0.270 4.370 4.640 0.000 0.000 0.194 84 D C 2.199 178.504 176.300 0.009 0.000 0.994 84 D CA 1.943 55.951 54.000 0.014 0.000 0.830 84 D CB -0.092 40.702 40.800 -0.010 0.000 0.959 84 D HN 0.528 nan 8.370 nan 0.000 0.452 85 T N -1.802 112.757 114.554 0.009 0.000 2.821 85 T HA -0.180 4.170 4.350 0.000 0.000 0.267 85 T C 1.966 176.676 174.700 0.016 0.000 1.046 85 T CA 1.445 63.548 62.100 0.005 0.000 1.139 85 T CB -0.395 68.475 68.868 0.003 0.000 0.871 85 T HN 0.215 nan 8.240 nan 0.000 0.454 86 Q N 0.099 119.918 119.800 0.032 0.000 2.124 86 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 86 Q C 2.585 178.632 176.000 0.079 0.000 0.977 86 Q CA 1.548 57.383 55.803 0.054 0.000 0.850 86 Q CB -0.263 28.513 28.738 0.063 0.000 0.901 86 Q HN 0.460 nan 8.270 nan 0.000 0.429 87 V N 0.683 120.640 119.914 0.071 0.000 2.343 87 V HA -0.246 3.874 4.120 0.000 0.000 0.247 87 V C 2.269 178.396 176.094 0.054 0.000 1.051 87 V CA 1.556 63.911 62.300 0.091 0.000 1.036 87 V CB -0.434 31.427 31.823 0.064 0.000 0.654 87 V HN 0.360 nan 8.190 nan 0.000 0.451 88 Q N -0.697 119.114 119.800 0.018 0.000 2.172 88 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 88 Q C 2.227 178.205 176.000 -0.037 0.000 0.964 88 Q CA 1.203 56.999 55.803 -0.011 0.000 0.855 88 Q CB -0.124 28.603 28.738 -0.019 0.000 0.918 88 Q HN 0.473 nan 8.270 nan 0.000 0.444 89 I N 0.333 120.883 120.570 -0.033 0.000 2.315 89 I HA -0.188 3.982 4.170 0.000 0.000 0.248 89 I C 2.191 178.218 176.117 -0.149 0.000 1.117 89 I CA 1.087 62.343 61.300 -0.074 0.000 1.404 89 I CB -1.405 36.569 38.000 -0.043 0.000 1.071 89 I HN 0.015 nan 8.210 nan 0.000 0.419 90 A N 0.896 123.660 122.820 -0.093 0.000 1.933 90 A HA -0.104 4.216 4.320 0.000 0.000 0.218 90 A C 2.594 180.026 177.584 -0.253 0.000 1.175 90 A CA 1.824 53.744 52.037 -0.195 0.000 0.628 90 A CB -0.674 18.383 19.000 0.095 0.000 0.814 90 A HN 0.398 nan 8.150 nan 0.000 0.444 91 A N 0.462 123.215 122.820 -0.112 0.000 1.858 91 A HA -0.193 4.127 4.320 0.000 0.000 0.216 91 A C 2.204 179.697 177.584 -0.152 0.000 1.190 91 A CA 1.545 53.524 52.037 -0.097 0.000 0.617 91 A CB -0.518 18.457 19.000 -0.042 0.000 0.827 91 A HN 0.536 nan 8.150 nan 0.000 0.443 92 R N -0.274 120.131 120.500 -0.157 0.000 2.152 92 R HA -0.008 4.332 4.340 0.000 0.000 0.232 92 R C 1.750 177.910 176.300 -0.234 0.000 1.117 92 R CA 1.164 57.170 56.100 -0.157 0.000 0.981 92 R CB -0.727 29.500 30.300 -0.122 0.000 0.870 92 R HN 0.524 nan 8.270 nan 0.000 0.451 93 L N 0.051 121.037 121.223 -0.395 0.000 2.478 93 L HA 0.100 4.440 4.340 0.000 0.000 0.223 93 L C 1.228 177.751 176.870 -0.578 0.000 1.140 93 L CA 0.794 55.269 54.840 -0.608 0.000 0.842 93 L CB -0.093 41.302 42.059 -1.108 0.000 0.953 93 L HN 0.487 nan 8.230 nan 0.000 0.452 94 G N -1.757 106.810 108.800 -0.388 0.000 2.144 94 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 94 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 94 G C 0.366 175.245 174.900 -0.035 0.000 0.988 94 G CA -0.096 44.906 45.100 -0.163 0.000 0.659 94 G HN 0.200 nan 8.290 nan 0.000 0.522 95 Y N 1.661 121.807 120.300 -0.256 0.000 2.546 95 Y HA 0.400 4.950 4.550 0.000 0.000 0.287 95 Y C 1.676 177.446 175.900 -0.218 0.000 1.158 95 Y CA -0.044 57.813 58.100 -0.405 0.000 1.307 95 Y CB -0.121 37.727 38.460 -1.019 0.000 1.036 95 Y HN 0.662 nan 8.280 nan 0.000 0.532 96 S N -0.561 115.168 115.700 0.049 0.000 2.569 96 S HA 0.692 5.162 4.470 0.000 0.000 0.280 96 S C -0.668 173.970 174.600 0.064 0.000 1.111 96 S CA -1.227 57.042 58.200 0.115 0.000 0.887 96 S CB 2.421 65.726 63.200 0.176 0.000 1.095 96 S HN 0.126 nan 8.310 nan 0.000 0.476 97 R N 1.032 121.573 120.500 0.069 0.000 2.490 97 R HA 0.430 4.770 4.340 0.000 0.000 0.278 97 R C 0.983 177.304 176.300 0.035 0.000 1.069 97 R CA -0.346 55.779 56.100 0.042 0.000 1.080 97 R CB 0.536 30.860 30.300 0.040 0.000 1.030 97 R HN 0.756 nan 8.270 nan 0.000 0.491 98 S N 1.703 117.415 115.700 0.020 0.000 2.370 98 S HA -0.220 4.250 4.470 0.000 0.000 0.226 98 S C 1.727 176.337 174.600 0.017 0.000 1.033 98 S CA 1.806 60.014 58.200 0.014 0.000 1.011 98 S CB -0.146 63.058 63.200 0.006 0.000 0.852 98 S HN 0.792 nan 8.310 nan 0.000 0.457 99 E N 1.446 121.657 120.200 0.018 0.000 2.077 99 E HA -0.237 4.113 4.350 0.000 0.000 0.193 99 E C 0.976 177.590 176.600 0.022 0.000 0.989 99 E CA 1.605 58.015 56.400 0.017 0.000 0.800 99 E CB -0.390 29.319 29.700 0.015 0.000 0.746 99 E HN 0.328 nan 8.360 nan 0.000 0.452 100 D N 1.203 121.622 120.400 0.030 0.000 2.097 100 D HA -0.169 4.471 4.640 0.000 0.000 0.195 100 D C 1.696 178.020 176.300 0.040 0.000 0.989 100 D CA 1.643 55.666 54.000 0.038 0.000 0.827 100 D CB -0.623 40.209 40.800 0.053 0.000 0.966 100 D HN 0.329 nan 8.370 nan 0.000 0.456 101 D N -0.000 120.426 120.400 0.044 0.000 2.123 101 D HA -0.187 4.453 4.640 0.000 0.000 0.196 101 D C 1.948 178.262 176.300 0.024 0.000 0.992 101 D CA 1.151 55.174 54.000 0.040 0.000 0.833 101 D CB 0.050 40.870 40.800 0.034 0.000 0.954 101 D HN -0.065 nan 8.370 nan 0.000 0.455 102 Q N -0.075 119.736 119.800 0.017 0.000 2.084 102 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 102 Q C 2.222 178.230 176.000 0.012 0.000 0.978 102 Q CA 1.840 57.650 55.803 0.011 0.000 0.844 102 Q CB -0.234 28.509 28.738 0.008 0.000 0.898 102 Q HN 0.279 nan 8.270 nan 0.000 0.426 103 S N -0.269 115.440 115.700 0.015 0.000 2.356 103 S HA -0.175 4.295 4.470 0.000 0.000 0.223 103 S C 2.027 176.636 174.600 0.015 0.000 1.032 103 S CA 1.411 59.620 58.200 0.015 0.000 1.005 103 S CB -1.010 62.199 63.200 0.015 0.000 0.867 103 S HN 0.474 nan 8.310 nan 0.000 0.449 104 V N 1.261 121.186 119.914 0.019 0.000 2.358 104 V HA -0.112 4.008 4.120 0.000 0.000 0.246 104 V C 2.206 178.310 176.094 0.016 0.000 1.047 104 V CA 1.502 63.813 62.300 0.019 0.000 1.035 104 V CB -0.843 30.994 31.823 0.023 0.000 0.658 104 V HN 0.270 nan 8.190 nan 0.000 0.452 105 R N 0.069 120.577 120.500 0.012 0.000 2.083 105 R HA -0.148 4.192 4.340 0.000 0.000 0.237 105 R C 2.677 178.978 176.300 0.002 0.000 1.137 105 R CA 2.339 58.440 56.100 0.002 0.000 0.951 105 R CB -0.427 29.871 30.300 -0.004 0.000 0.851 105 R HN 0.461 nan 8.270 nan 0.000 0.434 106 R N 0.039 120.544 120.500 0.007 0.000 2.096 106 R HA -0.181 4.159 4.340 0.000 0.000 0.235 106 R C 2.334 178.646 176.300 0.020 0.000 1.127 106 R CA 1.538 57.644 56.100 0.011 0.000 0.968 106 R CB -0.122 30.185 30.300 0.011 0.000 0.861 106 R HN 0.116 nan 8.270 nan 0.000 0.440 107 Q N -0.008 119.805 119.800 0.021 0.000 2.123 107 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 107 Q C 1.812 177.836 176.000 0.041 0.000 0.966 107 Q CA 1.303 57.122 55.803 0.026 0.000 0.845 107 Q CB 0.090 28.839 28.738 0.018 0.000 0.907 107 Q HN 0.129 nan 8.270 nan 0.000 0.439 108 V N 1.243 121.181 119.914 0.039 0.000 2.343 108 V HA -0.259 3.861 4.120 0.000 0.000 0.247 108 V C 1.651 177.798 176.094 0.088 0.000 1.051 108 V CA 2.100 64.435 62.300 0.059 0.000 1.036 108 V CB -0.654 31.187 31.823 0.030 0.000 0.654 108 V HN 0.417 nan 8.190 nan 0.000 0.451 109 D N -0.065 120.363 120.400 0.046 0.000 2.104 109 D HA -0.185 4.455 4.640 0.000 0.000 0.194 109 D C 1.995 178.365 176.300 0.116 0.000 0.994 109 D CA 1.372 55.407 54.000 0.057 0.000 0.830 109 D CB -0.368 40.442 40.800 0.017 0.000 0.959 109 D HN 0.348 nan 8.370 nan 0.000 0.452 110 L N 0.892 122.165 121.223 0.083 0.000 1.989 110 L HA -0.170 4.170 4.340 0.000 0.000 0.211 110 L C 2.331 179.258 176.870 0.096 0.000 1.071 110 L CA 1.459 56.346 54.840 0.078 0.000 0.749 110 L CB -0.621 41.469 42.059 0.051 0.000 0.890 110 L HN -0.108 nan 8.230 nan 0.000 0.431 111 V N -0.685 119.289 119.914 0.099 0.000 2.407 111 V HA -0.309 3.811 4.120 0.000 0.000 0.248 111 V C 2.324 178.486 176.094 0.114 0.000 1.055 111 V CA 2.036 64.391 62.300 0.091 0.000 1.049 111 V CB -0.979 30.892 31.823 0.079 0.000 0.662 111 V HN 0.466 nan 8.190 nan 0.000 0.455 112 F N 1.317 121.277 119.950 0.017 0.000 2.069 112 F HA -0.182 4.345 4.527 0.000 0.000 0.298 112 F C 2.382 178.192 175.800 0.016 0.000 1.113 112 F CA 1.692 59.702 58.000 0.017 0.000 1.214 112 F CB -0.543 38.465 39.000 0.013 0.000 0.978 112 F HN 0.081 nan 8.300 nan 0.000 0.474 113 A N -0.028 122.913 122.820 0.202 0.000 1.902 113 A HA -0.184 4.136 4.320 0.000 0.000 0.217 113 A C 2.217 179.813 177.584 0.021 0.000 1.181 113 A CA 1.606 53.705 52.037 0.104 0.000 0.623 113 A CB -0.533 18.532 19.000 0.108 0.000 0.818 113 A HN 0.251 nan 8.150 nan 0.000 0.443 114 K N -0.231 120.186 120.400 0.028 0.000 2.097 114 K HA 0.031 4.351 4.320 0.000 0.000 0.205 114 K C 1.898 178.485 176.600 -0.022 0.000 1.050 114 K CA 0.862 57.158 56.287 0.014 0.000 0.938 114 K CB -0.697 31.828 32.500 0.040 0.000 0.718 114 K HN 0.542 nan 8.250 nan 0.000 0.442 115 L N 0.720 121.905 121.223 -0.063 0.000 2.027 115 L HA -0.168 4.172 4.340 0.000 0.000 0.206 115 L C 2.288 179.061 176.870 -0.163 0.000 1.074 115 L CA 1.367 56.139 54.840 -0.113 0.000 0.745 115 L CB -0.594 41.364 42.059 -0.169 0.000 0.898 115 L HN 0.160 nan 8.230 nan 0.000 0.433 116 T N -0.350 114.068 114.554 -0.226 0.000 2.788 116 T HA -0.167 4.183 4.350 0.000 0.000 0.268 116 T C 1.738 176.377 174.700 -0.103 0.000 1.044 116 T CA 1.280 63.264 62.100 -0.194 0.000 1.139 116 T CB -0.168 68.581 68.868 -0.198 0.000 0.867 116 T HN 0.449 nan 8.240 nan 0.000 0.454 117 A N 0.189 122.966 122.820 -0.070 0.000 2.167 117 A HA 0.261 4.581 4.320 0.000 0.000 0.214 117 A C 2.113 179.662 177.584 -0.058 0.000 1.151 117 A CA 0.610 52.620 52.037 -0.045 0.000 0.735 117 A CB -0.438 18.551 19.000 -0.018 0.000 0.802 117 A HN 0.467 nan 8.150 nan 0.000 0.467 118 L N -1.801 119.374 121.223 -0.079 0.000 2.202 118 L HA 0.094 4.434 4.340 0.000 0.000 0.205 118 L C 2.237 179.012 176.870 -0.158 0.000 1.083 118 L CA 0.580 55.350 54.840 -0.116 0.000 0.790 118 L CB -0.173 41.817 42.059 -0.114 0.000 0.942 118 L HN 0.327 nan 8.230 nan 0.000 0.452 119 M N -0.294 119.223 119.600 -0.138 0.000 2.686 119 M HA -0.054 4.426 4.480 0.000 0.000 0.246 119 M C 1.062 177.304 176.300 -0.097 0.000 1.096 119 M CA 0.646 55.868 55.300 -0.129 0.000 1.076 119 M CB -0.104 32.426 32.600 -0.118 0.000 1.504 119 M HN 0.167 nan 8.290 nan 0.000 0.524 120 N N 0.153 118.802 118.700 -0.085 0.000 2.454 120 N HA 0.202 4.942 4.740 0.000 0.000 0.177 120 N C 0.663 176.140 175.510 -0.054 0.000 1.049 120 N CA 0.301 53.316 53.050 -0.058 0.000 0.887 120 N CB 0.072 38.533 38.487 -0.044 0.000 1.095 120 N HN 0.237 nan 8.380 nan 0.000 0.446 121 A N 0.000 122.780 122.820 -0.067 0.000 2.254 121 A HA 0.000 4.320 4.320 0.000 0.000 0.244 121 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 121 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486