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 1bre_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIK 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 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 I N 0.452 121.044 120.570 0.037 0.000 2.382 2 I HA 0.361 4.532 4.170 0.001 0.000 0.285 2 I C -0.686 175.455 176.117 0.041 0.000 1.007 2 I CA -0.696 60.627 61.300 0.039 0.000 1.142 2 I CB 1.394 39.419 38.000 0.041 0.000 1.289 2 I HN 0.216 nan 8.210 nan 0.000 0.453 3 Q N 7.042 126.867 119.800 0.041 0.000 2.274 3 Q HA 0.459 4.799 4.340 0.001 0.000 0.256 3 Q C -0.743 175.287 176.000 0.050 0.000 0.927 3 Q CA -0.237 55.594 55.803 0.048 0.000 0.939 3 Q CB 1.127 29.893 28.738 0.046 0.000 1.201 3 Q HN 0.425 nan 8.270 nan 0.000 0.426 4 M N 1.773 121.405 119.600 0.054 0.000 2.478 4 M HA 0.452 4.932 4.480 0.001 0.000 0.327 4 M C -0.241 176.104 176.300 0.075 0.000 1.187 4 M CA -0.460 54.871 55.300 0.052 0.000 1.022 4 M CB 1.245 33.855 32.600 0.017 0.000 1.629 4 M HN 0.593 nan 8.290 nan 0.000 0.461 5 T N 2.487 117.092 114.554 0.083 0.000 2.985 5 T HA 0.441 4.791 4.350 0.001 0.000 0.315 5 T C -0.824 173.946 174.700 0.116 0.000 1.001 5 T CA -0.525 61.632 62.100 0.095 0.000 1.016 5 T CB 0.703 69.620 68.868 0.081 0.000 0.993 5 T HN 0.670 nan 8.240 nan 0.000 0.454 6 Q N 2.107 121.986 119.800 0.131 0.000 2.193 6 Q HA 0.749 5.090 4.340 0.001 0.000 0.246 6 Q C -0.488 175.596 176.000 0.140 0.000 0.959 6 Q CA -0.961 54.941 55.803 0.165 0.000 0.904 6 Q CB 1.818 30.666 28.738 0.183 0.000 1.238 6 Q HN 0.803 nan 8.270 nan 0.000 0.469 7 S N -0.169 115.621 115.700 0.150 0.000 2.543 7 S HA 0.577 5.047 4.470 0.001 0.000 0.273 7 S C -2.932 171.737 174.600 0.116 0.000 1.152 7 S CA -1.224 57.044 58.200 0.114 0.000 0.910 7 S CB 2.093 65.349 63.200 0.093 0.000 1.105 7 S HN 0.238 nan 8.310 nan 0.000 0.465 8 P HA 0.547 nan 4.420 nan 0.000 0.338 8 P C 0.359 177.707 177.300 0.081 0.000 1.308 8 P CA -0.579 62.567 63.100 0.078 0.000 0.753 8 P CB 0.617 32.354 31.700 0.062 0.000 1.579 9 S N -2.247 113.492 115.700 0.066 0.000 2.520 9 S HA 0.223 4.693 4.470 0.001 0.000 0.219 9 S C 0.108 174.739 174.600 0.051 0.000 1.028 9 S CA 0.059 58.294 58.200 0.058 0.000 0.921 9 S CB 0.011 63.244 63.200 0.055 0.000 0.844 9 S HN 0.287 nan 8.310 nan 0.000 0.495 10 S N 1.253 116.985 115.700 0.053 0.000 2.546 10 S HA 0.728 5.198 4.470 0.001 0.000 0.272 10 S C -1.464 173.170 174.600 0.055 0.000 1.140 10 S CA -0.692 57.539 58.200 0.052 0.000 0.920 10 S CB 2.400 65.625 63.200 0.042 0.000 1.083 10 S HN 0.268 nan 8.310 nan 0.000 0.476 11 L N 1.750 123.010 121.223 0.062 0.000 2.639 11 L HA 0.685 5.025 4.340 0.001 0.000 0.264 11 L C -0.878 176.025 176.870 0.054 0.000 0.948 11 L CA 0.214 55.088 54.840 0.056 0.000 0.912 11 L CB 1.524 43.620 42.059 0.063 0.000 1.294 11 L HN 0.666 nan 8.230 nan 0.000 0.412 12 S N 2.627 118.351 115.700 0.039 0.000 2.748 12 S HA 1.074 5.544 4.470 0.001 0.000 0.299 12 S C -0.495 174.119 174.600 0.023 0.000 1.119 12 S CA -0.262 57.960 58.200 0.035 0.000 0.997 12 S CB 1.766 64.985 63.200 0.032 0.000 1.223 12 S HN 1.292 nan 8.310 nan 0.000 0.541 13 A N 0.068 122.900 122.820 0.021 0.000 2.549 13 A HA 0.540 4.860 4.320 0.001 0.000 0.297 13 A C -0.744 176.846 177.584 0.010 0.000 0.983 13 A CA -0.738 51.305 52.037 0.010 0.000 0.654 13 A CB -0.008 18.992 19.000 0.001 0.000 1.319 13 A HN 0.604 nan 8.150 nan 0.000 0.428 14 S N 0.782 116.484 115.700 0.003 0.000 2.519 14 S HA 0.419 4.889 4.470 0.001 0.000 0.245 14 S C 0.254 174.852 174.600 -0.003 0.000 1.152 14 S CA 0.376 58.577 58.200 0.002 0.000 1.175 14 S CB -0.416 62.784 63.200 0.000 0.000 0.829 14 S HN 2.362 nan 8.310 nan 0.000 0.472 15 V N 0.174 120.085 119.914 -0.005 0.000 3.607 15 V HA -0.011 4.110 4.120 0.001 0.000 0.511 15 V C 0.588 176.667 176.094 -0.026 0.000 0.682 15 V CA 1.267 63.559 62.300 -0.014 0.000 2.061 15 V CB -0.809 31.008 31.823 -0.009 0.000 2.480 15 V HN 1.037 nan 8.190 nan 0.000 0.511 16 G N 4.767 113.544 108.800 -0.039 0.000 2.083 16 G HA2 -0.037 3.924 3.960 0.001 0.000 0.199 16 G HA3 -0.037 3.924 3.960 0.001 0.000 0.199 16 G C -0.050 174.815 174.900 -0.057 0.000 2.367 16 G CA 0.677 45.749 45.100 -0.047 0.000 1.555 16 G HN 2.130 nan 8.290 nan 0.000 0.490 17 D N 1.799 122.170 120.400 -0.048 0.000 1.864 17 D HA 0.367 5.008 4.640 0.001 0.000 0.255 17 D C 0.864 177.124 176.300 -0.068 0.000 1.119 17 D CA 0.182 54.151 54.000 -0.053 0.000 0.941 17 D CB -0.061 40.715 40.800 -0.040 0.000 1.300 17 D HN 0.642 nan 8.370 nan 0.000 0.485 18 R N -1.419 119.042 120.500 -0.065 0.000 2.486 18 R HA 0.628 4.968 4.340 0.001 0.000 0.286 18 R C -1.082 175.171 176.300 -0.080 0.000 0.999 18 R CA -0.871 55.179 56.100 -0.084 0.000 0.993 18 R CB 1.763 32.013 30.300 -0.084 0.000 1.084 18 R HN 0.156 nan 8.270 nan 0.000 0.487 19 V N 2.099 121.945 119.914 -0.114 0.000 2.357 19 V HA 0.229 4.350 4.120 0.001 0.000 0.281 19 V C -0.224 175.780 176.094 -0.149 0.000 1.015 19 V CA -0.518 61.718 62.300 -0.106 0.000 0.827 19 V CB 1.568 33.320 31.823 -0.118 0.000 1.018 19 V HN 0.736 nan 8.190 nan 0.000 0.432 20 T N 5.838 120.339 114.554 -0.089 0.000 2.888 20 T HA 0.782 5.132 4.350 0.001 0.000 0.284 20 T C -0.822 173.875 174.700 -0.006 0.000 1.017 20 T CA -0.388 61.665 62.100 -0.078 0.000 1.022 20 T CB 1.279 70.118 68.868 -0.049 0.000 1.013 20 T HN 0.650 nan 8.240 nan 0.000 0.465 21 I N 2.326 122.918 120.570 0.036 0.000 2.569 21 I HA 0.537 4.707 4.170 0.001 0.000 0.290 21 I C -0.603 175.627 176.117 0.189 0.000 1.088 21 I CA -0.420 60.953 61.300 0.122 0.000 1.047 21 I CB 2.206 40.309 38.000 0.172 0.000 1.237 21 I HN 0.489 nan 8.210 nan 0.000 0.421 22 T N 6.085 120.755 114.554 0.193 0.000 2.909 22 T HA 0.373 4.723 4.350 0.001 0.000 0.289 22 T C -0.836 174.042 174.700 0.296 0.000 1.005 22 T CA -0.335 61.895 62.100 0.217 0.000 1.084 22 T CB 0.926 69.878 68.868 0.140 0.000 0.975 22 T HN 0.681 nan 8.240 nan 0.000 0.509 23 c N 4.483 123.276 118.600 0.320 0.000 2.789 23 c HA 0.462 5.032 4.570 0.001 0.000 0.367 23 c C -0.708 173.526 174.090 0.239 0.000 1.062 23 c CA -0.650 55.841 56.329 0.270 0.000 1.297 23 c CB 0.106 42.778 42.510 0.269 0.000 1.794 23 c HN 0.987 nan 8.230 nan 0.000 0.474 24 Q N 4.277 124.174 119.800 0.161 0.000 2.290 24 Q HA 0.698 5.038 4.340 0.001 0.000 0.259 24 Q C 0.008 176.077 176.000 0.114 0.000 0.941 24 Q CA -0.157 55.724 55.803 0.131 0.000 0.912 24 Q CB 1.789 30.581 28.738 0.089 0.000 1.244 24 Q HN 0.972 nan 8.270 nan 0.000 0.441 25 A N 2.519 125.416 122.820 0.128 0.000 2.304 25 A HA 0.228 4.548 4.320 0.001 0.000 0.271 25 A C 0.703 178.326 177.584 0.065 0.000 1.091 25 A CA -0.068 52.029 52.037 0.099 0.000 0.812 25 A CB 1.174 20.256 19.000 0.136 0.000 1.056 25 A HN 0.882 nan 8.150 nan 0.000 0.489 26 S N -0.336 115.395 115.700 0.051 0.000 2.527 26 S HA 0.098 4.569 4.470 0.001 0.000 0.222 26 S C 0.562 175.181 174.600 0.032 0.000 0.985 26 S CA 1.054 59.277 58.200 0.039 0.000 0.921 26 S CB -0.471 62.751 63.200 0.037 0.000 0.772 26 S HN 0.907 nan 8.310 nan 0.000 0.529 27 Q N -0.416 119.404 119.800 0.034 0.000 2.756 27 Q HA 0.355 4.696 4.340 0.001 0.000 0.295 27 Q C -1.781 174.235 176.000 0.027 0.000 0.903 27 Q CA -0.986 54.831 55.803 0.025 0.000 0.768 27 Q CB -0.063 28.688 28.738 0.022 0.000 1.472 27 Q HN 0.040 nan 8.270 nan 0.000 0.416 28 D N 0.945 121.353 120.400 0.013 0.000 2.455 28 D HA 0.217 4.857 4.640 0.001 0.000 0.241 28 D C -0.045 176.259 176.300 0.006 0.000 1.138 28 D CA 0.198 54.203 54.000 0.007 0.000 0.877 28 D CB 0.616 41.408 40.800 -0.012 0.000 1.187 28 D HN 0.541 nan 8.370 nan 0.000 0.451 29 I N 1.046 121.623 120.570 0.010 0.000 2.979 29 I HA 0.334 4.504 4.170 0.001 0.000 0.337 29 I C 0.649 176.677 176.117 -0.149 0.000 1.453 29 I CA -0.468 60.813 61.300 -0.031 0.000 0.891 29 I CB 0.192 38.185 38.000 -0.011 0.000 1.887 29 I HN 0.438 nan 8.210 nan 0.000 0.546 30 S N 2.341 117.929 115.700 -0.187 0.000 4.155 30 S HA -0.368 4.103 4.470 0.001 0.000 0.542 30 S C 0.647 175.103 174.600 -0.241 0.000 1.863 30 S CA 2.143 60.134 58.200 -0.348 0.000 4.239 30 S CB -1.128 61.567 63.200 -0.841 0.000 0.331 30 S HN 0.776 nan 8.310 nan 0.000 0.461 31 D N -0.342 119.811 120.400 -0.412 0.000 2.848 31 D HA 0.198 4.838 4.640 0.001 0.000 0.303 31 D C -1.164 174.980 176.300 -0.259 0.000 1.665 31 D CA -0.065 53.841 54.000 -0.156 0.000 0.807 31 D CB 0.119 40.889 40.800 -0.050 0.000 1.288 31 D HN 0.433 nan 8.370 nan 0.000 0.441 32 Y N 1.420 121.464 120.300 -0.426 0.000 2.735 32 Y HA 0.331 4.882 4.550 0.001 0.000 0.354 32 Y C 0.332 175.707 175.900 -0.875 0.000 1.288 32 Y CA -0.375 57.109 58.100 -1.026 0.000 1.836 32 Y CB -0.333 37.269 38.460 -1.429 0.000 1.920 32 Y HN 0.080 nan 8.280 nan 0.000 0.438 33 L N 1.913 122.980 121.223 -0.260 0.000 2.304 33 L HA 0.763 5.103 4.340 0.001 0.000 0.268 33 L C -0.752 176.115 176.870 -0.006 0.000 1.010 33 L CA -1.081 53.575 54.840 -0.306 0.000 0.813 33 L CB 2.089 43.682 42.059 -0.778 0.000 1.315 33 L HN 0.360 nan 8.230 nan 0.000 0.445 34 I N -0.409 119.970 120.570 -0.318 0.000 3.006 34 I HA 0.445 4.616 4.170 0.001 0.000 0.306 34 I C -2.129 173.583 176.117 -0.676 0.000 1.250 34 I CA -0.511 60.577 61.300 -0.354 0.000 0.996 34 I CB 2.183 39.886 38.000 -0.495 0.000 1.261 34 I HN 0.661 nan 8.210 nan 0.000 0.442 35 W N 4.969 126.023 121.300 -0.411 0.000 2.715 35 W HA 0.559 5.219 4.660 0.001 0.000 0.331 35 W C -1.481 174.796 176.519 -0.403 0.000 1.031 35 W CA -0.237 56.880 57.345 -0.380 0.000 1.237 35 W CB 1.539 30.780 29.460 -0.365 0.000 1.378 35 W HN 0.225 nan 8.180 nan 0.000 0.454 36 Y N 1.483 121.881 120.300 0.164 0.000 2.549 36 Y HA 0.507 5.057 4.550 0.000 0.000 0.339 36 Y C 0.067 176.027 175.900 0.099 0.000 1.053 36 Y CA -1.381 56.799 58.100 0.132 0.000 1.105 36 Y CB 2.094 40.660 38.460 0.177 0.000 1.258 36 Y HN 0.387 nan 8.280 nan 0.000 0.478 37 Q N 1.378 121.270 119.800 0.154 0.000 2.323 37 Q HA 0.459 4.799 4.340 0.001 0.000 0.271 37 Q C -1.688 174.254 176.000 -0.096 0.000 1.048 37 Q CA -1.017 54.651 55.803 -0.225 0.000 0.792 37 Q CB 2.154 30.632 28.738 -0.433 0.000 1.280 37 Q HN 0.730 nan 8.270 nan 0.000 0.441 38 Q N 2.894 122.623 119.800 -0.118 0.000 2.462 38 Q HA 0.263 4.603 4.340 0.001 0.000 0.247 38 Q C -1.043 174.906 176.000 -0.085 0.000 1.044 38 Q CA -0.474 55.309 55.803 -0.033 0.000 0.803 38 Q CB 1.061 29.845 28.738 0.076 0.000 1.190 38 Q HN 0.509 nan 8.270 nan 0.000 0.507 39 K N 3.719 124.074 120.400 -0.075 0.000 2.419 39 K HA 0.076 4.397 4.320 0.001 0.000 0.282 39 K C -0.163 176.419 176.600 -0.031 0.000 1.056 39 K CA 0.006 56.260 56.287 -0.054 0.000 1.035 39 K CB 0.334 32.822 32.500 -0.020 0.000 0.921 39 K HN 0.597 nan 8.250 nan 0.000 0.472 40 L N 2.814 124.021 121.223 -0.027 0.000 2.737 40 L HA -0.244 4.096 4.340 0.001 0.000 0.279 40 L C 1.455 178.319 176.870 -0.010 0.000 1.200 40 L CA 0.797 55.629 54.840 -0.013 0.000 0.952 40 L CB -0.626 41.430 42.059 -0.006 0.000 1.240 40 L HN 1.133 nan 8.230 nan 0.000 0.486 41 G N 2.677 111.469 108.800 -0.013 0.000 3.151 41 G HA2 -0.174 3.787 3.960 0.001 0.000 0.197 41 G HA3 -0.174 3.787 3.960 0.001 0.000 0.197 41 G C 0.358 175.245 174.900 -0.020 0.000 1.682 41 G CA -0.450 44.642 45.100 -0.014 0.000 1.205 41 G HN 0.472 nan 8.290 nan 0.000 0.510 42 K N 1.233 121.621 120.400 -0.019 0.000 2.386 42 K HA 0.709 5.029 4.320 0.001 0.000 0.249 42 K C 0.663 177.241 176.600 -0.036 0.000 1.055 42 K CA 0.107 56.380 56.287 -0.023 0.000 0.930 42 K CB 0.684 33.175 32.500 -0.014 0.000 1.230 42 K HN 0.672 nan 8.250 nan 0.000 0.507 43 A N 1.545 124.340 122.820 -0.041 0.000 2.246 43 A HA 0.388 4.708 4.320 0.001 0.000 0.291 43 A C -2.207 175.342 177.584 -0.058 0.000 1.103 43 A CA -1.418 50.580 52.037 -0.066 0.000 0.844 43 A CB -0.364 18.594 19.000 -0.070 0.000 1.136 43 A HN 0.471 nan 8.150 nan 0.000 0.500 44 P HA 0.150 nan 4.420 nan 0.000 0.276 44 P C -1.191 176.131 177.300 0.036 0.000 1.243 44 P CA -0.062 63.005 63.100 -0.056 0.000 0.768 44 P CB 0.361 31.921 31.700 -0.233 0.000 0.856 45 N N 3.875 122.646 118.700 0.117 0.000 2.444 45 N HA 0.329 5.069 4.740 0.001 0.000 0.262 45 N C -0.069 175.579 175.510 0.230 0.000 0.974 45 N CA -0.859 52.275 53.050 0.141 0.000 0.933 45 N CB 0.352 38.882 38.487 0.072 0.000 1.137 45 N HN 0.313 nan 8.380 nan 0.000 0.498 46 L N 1.810 123.197 121.223 0.273 0.000 2.397 46 L HA 0.365 4.705 4.340 0.001 0.000 0.271 46 L C -0.000 176.911 176.870 0.069 0.000 1.148 46 L CA -0.514 54.390 54.840 0.106 0.000 0.825 46 L CB 0.699 42.699 42.059 -0.099 0.000 1.117 46 L HN 0.585 nan 8.230 nan 0.000 0.456 47 L N 3.082 124.344 121.223 0.065 0.000 2.445 47 L HA 0.426 4.767 4.340 0.001 0.000 0.207 47 L C 0.492 177.467 176.870 0.175 0.000 1.053 47 L CA 0.225 55.134 54.840 0.116 0.000 0.841 47 L CB 0.262 42.369 42.059 0.079 0.000 1.074 47 L HN 0.601 nan 8.230 nan 0.000 0.479 48 I N -0.868 119.821 120.570 0.197 0.000 2.828 48 I HA 0.345 4.516 4.170 0.001 0.000 0.302 48 I C -1.076 175.178 176.117 0.229 0.000 1.101 48 I CA -0.937 60.503 61.300 0.233 0.000 1.031 48 I CB 2.458 40.622 38.000 0.273 0.000 1.231 48 I HN -0.045 nan 8.210 nan 0.000 0.427 49 Y N 0.932 121.274 120.300 0.069 0.000 2.669 49 Y HA 0.477 5.027 4.550 0.001 0.000 0.335 49 Y C 0.187 176.180 175.900 0.155 0.000 1.116 49 Y CA -1.371 56.757 58.100 0.046 0.000 1.081 49 Y CB 0.712 39.135 38.460 -0.062 0.000 1.297 49 Y HN 0.679 nan 8.280 nan 0.000 0.484 50 D N 0.653 121.132 120.400 0.132 0.000 2.792 50 D HA -0.323 4.317 4.640 0.001 0.000 0.231 50 D C 1.106 177.380 176.300 -0.042 0.000 1.160 50 D CA 1.984 55.993 54.000 0.016 0.000 0.697 50 D CB -1.009 39.629 40.800 -0.270 0.000 1.070 50 D HN 1.733 nan 8.370 nan 0.000 0.426 51 A N -1.618 121.210 122.820 0.013 0.000 2.624 51 A HA -0.387 3.934 4.320 0.001 0.000 0.235 51 A C 1.644 179.318 177.584 0.149 0.000 0.588 51 A CA 2.850 54.928 52.037 0.069 0.000 1.172 51 A CB -1.903 17.177 19.000 0.134 0.000 1.370 51 A HN 1.229 nan 8.150 nan 0.000 0.695 52 S N -2.406 113.325 115.700 0.051 0.000 2.744 52 S HA 0.419 4.890 4.470 0.001 0.000 0.265 52 S C 0.431 175.031 174.600 -0.000 0.000 1.065 52 S CA 1.191 59.422 58.200 0.052 0.000 1.191 52 S CB 0.122 63.352 63.200 0.050 0.000 1.150 52 S HN 1.866 nan 8.310 nan 0.000 0.646 53 T N 4.071 118.562 114.554 -0.106 0.000 2.723 53 T HA 0.482 4.832 4.350 0.001 0.000 0.297 53 T C 0.164 174.876 174.700 0.020 0.000 0.925 53 T CA -0.627 61.406 62.100 -0.111 0.000 1.030 53 T CB -0.470 68.232 68.868 -0.276 0.000 0.905 53 T HN 0.295 nan 8.240 nan 0.000 0.502 54 L N 3.369 124.647 121.223 0.092 0.000 2.482 54 L HA 0.320 4.660 4.340 0.001 0.000 0.273 54 L C 1.039 178.026 176.870 0.196 0.000 1.228 54 L CA -0.389 54.544 54.840 0.155 0.000 0.827 54 L CB 0.269 42.414 42.059 0.144 0.000 1.099 54 L HN 0.643 nan 8.230 nan 0.000 0.494 55 E N 0.458 120.776 120.200 0.196 0.000 2.602 55 E HA 0.168 4.518 4.350 0.001 0.000 0.255 55 E C -0.623 176.053 176.600 0.126 0.000 1.268 55 E CA -0.359 56.142 56.400 0.167 0.000 1.007 55 E CB 0.887 30.659 29.700 0.119 0.000 1.208 55 E HN 0.459 nan 8.360 nan 0.000 0.584 56 T N 0.483 115.093 114.554 0.093 0.000 2.851 56 T HA 0.439 4.789 4.350 0.001 0.000 0.298 56 T C 0.615 175.362 174.700 0.080 0.000 0.977 56 T CA 0.915 63.061 62.100 0.078 0.000 1.126 56 T CB 0.292 69.194 68.868 0.056 0.000 0.916 56 T HN 0.683 nan 8.240 nan 0.000 0.529 57 G N 2.513 111.362 108.800 0.081 0.000 2.176 57 G HA2 -0.220 3.740 3.960 0.001 0.000 0.253 57 G HA3 -0.220 3.740 3.960 0.001 0.000 0.253 57 G C 0.116 175.087 174.900 0.119 0.000 0.979 57 G CA -0.014 45.136 45.100 0.085 0.000 0.641 57 G HN 0.777 nan 8.290 nan 0.000 0.530 58 V N 1.823 121.825 119.914 0.145 0.000 2.383 58 V HA 0.461 4.581 4.120 0.001 0.000 0.275 58 V C -1.196 175.029 176.094 0.219 0.000 1.036 58 V CA -1.670 60.765 62.300 0.225 0.000 0.889 58 V CB 1.268 33.237 31.823 0.243 0.000 0.985 58 V HN 0.124 nan 8.190 nan 0.000 0.459 59 P HA -0.036 nan 4.420 nan 0.000 0.266 59 P C 0.856 178.148 177.300 -0.015 0.000 1.180 59 P CA 0.446 63.564 63.100 0.029 0.000 0.765 59 P CB 0.461 32.061 31.700 -0.167 0.000 0.806 60 S N 1.028 116.682 115.700 -0.077 0.000 2.607 60 S HA -0.054 4.416 4.470 0.001 0.000 0.224 60 S C 1.631 176.133 174.600 -0.164 0.000 0.969 60 S CA 0.150 58.305 58.200 -0.075 0.000 0.927 60 S CB -0.516 62.646 63.200 -0.063 0.000 0.772 60 S HN 0.392 nan 8.310 nan 0.000 0.533 61 R N 0.044 120.340 120.500 -0.341 0.000 2.193 61 R HA 0.019 4.360 4.340 0.001 0.000 0.213 61 R C -0.735 175.287 176.300 -0.464 0.000 1.055 61 R CA 0.715 56.527 56.100 -0.480 0.000 0.995 61 R CB -0.018 29.858 30.300 -0.708 0.000 0.893 61 R HN 0.238 nan 8.270 nan 0.000 0.459 62 F N 0.754 120.614 119.950 -0.150 0.000 2.420 62 F HA 0.348 4.875 4.527 0.000 0.000 0.342 62 F C 0.362 176.038 175.800 -0.207 0.000 1.113 62 F CA -0.653 57.203 58.000 -0.240 0.000 1.059 62 F CB 1.824 40.812 39.000 -0.019 0.000 1.128 62 F HN -0.026 nan 8.300 nan 0.000 0.475 63 S N 0.776 116.368 115.700 -0.179 0.000 2.661 63 S HA 0.982 5.452 4.470 0.001 0.000 0.268 63 S C -0.662 173.834 174.600 -0.174 0.000 1.162 63 S CA -0.483 57.653 58.200 -0.107 0.000 0.817 63 S CB 1.768 64.904 63.200 -0.107 0.000 1.141 63 S HN 1.421 nan 8.310 nan 0.000 0.477 64 G N -0.698 108.072 108.800 -0.050 0.000 2.340 64 G HA2 0.600 4.561 3.960 0.001 0.000 0.300 64 G HA3 0.600 4.561 3.960 0.001 0.000 0.300 64 G C -0.824 174.150 174.900 0.124 0.000 1.488 64 G CA 0.276 45.374 45.100 -0.003 0.000 0.878 64 G HN 1.673 nan 8.290 nan 0.000 0.618 65 S N -1.884 113.941 115.700 0.209 0.000 2.631 65 S HA 0.898 5.369 4.470 0.001 0.000 0.267 65 S C 0.170 174.928 174.600 0.263 0.000 1.096 65 S CA 0.969 59.339 58.200 0.283 0.000 0.911 65 S CB 0.786 64.072 63.200 0.143 0.000 1.175 65 S HN 2.909 nan 8.310 nan 0.000 0.478 66 G N 0.704 109.589 108.800 0.141 0.000 2.439 66 G HA2 0.505 4.465 3.960 0.001 0.000 0.186 66 G HA3 0.505 4.465 3.960 0.001 0.000 0.186 66 G C -0.518 174.248 174.900 -0.225 0.000 1.260 66 G CA 0.852 45.869 45.100 -0.139 0.000 1.020 66 G HN 1.799 nan 8.290 nan 0.000 0.470 67 S N -2.643 112.710 115.700 -0.579 0.000 2.688 67 S HA 0.601 5.071 4.470 0.001 0.000 0.269 67 S C 1.011 175.395 174.600 -0.359 0.000 1.060 67 S CA 1.245 59.246 58.200 -0.333 0.000 0.844 67 S CB 0.636 63.772 63.200 -0.107 0.000 1.095 67 S HN 2.927 nan 8.310 nan 0.000 0.466 68 G N 1.589 110.313 108.800 -0.126 0.000 5.260 68 G HA2 -0.398 3.563 3.960 0.001 0.000 0.276 68 G HA3 -0.398 3.563 3.960 0.001 0.000 0.276 68 G C 0.958 175.831 174.900 -0.046 0.000 1.357 68 G CA 2.082 47.135 45.100 -0.079 0.000 1.008 68 G HN 1.909 nan 8.290 nan 0.000 0.777 69 T N -2.469 112.004 114.554 -0.135 0.000 3.105 69 T HA 0.441 4.791 4.350 0.001 0.000 0.257 69 T C 0.476 175.113 174.700 -0.106 0.000 0.949 69 T CA 0.665 62.736 62.100 -0.050 0.000 0.959 69 T CB 0.922 69.771 68.868 -0.031 0.000 1.205 69 T HN 0.450 nan 8.240 nan 0.000 0.496 70 E N 0.975 120.997 120.200 -0.295 0.000 2.175 70 E HA 0.524 4.875 4.350 0.001 0.000 0.278 70 E C -1.835 174.477 176.600 -0.480 0.000 0.969 70 E CA -0.567 55.695 56.400 -0.229 0.000 0.796 70 E CB 1.250 30.882 29.700 -0.113 0.000 1.104 70 E HN 0.424 nan 8.360 nan 0.000 0.395 71 Y N 0.356 120.735 120.300 0.132 0.000 2.421 71 Y HA 0.253 4.803 4.550 0.000 0.000 0.339 71 Y C 0.338 176.399 175.900 0.268 0.000 0.996 71 Y CA -0.803 57.422 58.100 0.209 0.000 1.046 71 Y CB 2.056 40.690 38.460 0.290 0.000 1.226 71 Y HN 0.275 nan 8.280 nan 0.000 0.445 72 T N -0.057 114.685 114.554 0.313 0.000 2.885 72 T HA 0.715 5.066 4.350 0.001 0.000 0.285 72 T C -1.271 173.482 174.700 0.088 0.000 1.019 72 T CA -0.730 61.487 62.100 0.195 0.000 1.010 72 T CB 1.795 70.709 68.868 0.077 0.000 1.022 72 T HN 0.439 nan 8.240 nan 0.000 0.466 73 F N 1.754 121.501 119.950 -0.338 0.000 2.520 73 F HA 0.690 5.218 4.527 0.000 0.000 0.322 73 F C -0.762 174.780 175.800 -0.430 0.000 1.103 73 F CA -0.352 57.220 58.000 -0.713 0.000 0.926 73 F CB 1.996 39.952 39.000 -1.740 0.000 1.154 73 F HN 0.824 nan 8.300 nan 0.000 0.453 74 T N 6.493 120.535 114.554 -0.854 0.000 2.876 74 T HA 0.588 4.939 4.350 0.001 0.000 0.289 74 T C -0.600 173.563 174.700 -0.895 0.000 1.014 74 T CA -0.564 61.120 62.100 -0.694 0.000 0.986 74 T CB 1.804 70.459 68.868 -0.355 0.000 1.021 74 T HN 0.501 nan 8.240 nan 0.000 0.458 75 I N 2.165 122.379 120.570 -0.593 0.000 2.390 75 I HA 0.258 4.428 4.170 0.001 0.000 0.283 75 I C 0.170 176.123 176.117 -0.273 0.000 1.016 75 I CA -0.580 60.492 61.300 -0.380 0.000 1.151 75 I CB 1.461 39.324 38.000 -0.229 0.000 1.293 75 I HN 0.579 nan 8.210 nan 0.000 0.458 76 S N 4.175 119.721 115.700 -0.256 0.000 3.700 76 S HA 0.325 4.795 4.470 0.001 0.000 0.192 76 S C 0.034 174.531 174.600 -0.171 0.000 1.430 76 S CA -0.217 57.871 58.200 -0.188 0.000 0.999 76 S CB -0.126 62.973 63.200 -0.169 0.000 1.411 76 S HN 0.669 nan 8.310 nan 0.000 0.491 77 S N 1.748 117.357 115.700 -0.152 0.000 3.104 77 S HA -0.090 4.380 4.470 0.001 0.000 0.422 77 S C -0.682 173.848 174.600 -0.117 0.000 0.528 77 S CA -0.674 57.452 58.200 -0.124 0.000 1.357 77 S CB -0.727 62.398 63.200 -0.126 0.000 0.941 77 S HN 0.614 nan 8.310 nan 0.000 0.875 78 L N 4.426 125.607 121.223 -0.070 0.000 2.500 78 L HA 0.283 4.623 4.340 0.001 0.000 0.272 78 L C 0.291 177.150 176.870 -0.017 0.000 1.149 78 L CA 0.175 54.998 54.840 -0.028 0.000 0.897 78 L CB 0.607 42.664 42.059 -0.004 0.000 1.178 78 L HN 0.624 nan 8.230 nan 0.000 0.473 79 Q N 5.811 125.610 119.800 -0.002 0.000 2.226 79 Q HA 0.337 4.678 4.340 0.001 0.000 0.256 79 Q C -1.631 174.400 176.000 0.053 0.000 0.962 79 Q CA -2.353 53.455 55.803 0.008 0.000 0.887 79 Q CB 1.237 29.965 28.738 -0.015 0.000 1.282 79 Q HN 0.286 nan 8.270 nan 0.000 0.449 80 P HA -0.147 nan 4.420 nan 0.000 0.217 80 P C 0.325 177.671 177.300 0.076 0.000 1.150 80 P CA 1.181 64.314 63.100 0.055 0.000 0.832 80 P CB 0.423 32.146 31.700 0.038 0.000 0.787 81 E N -0.251 119.998 120.200 0.082 0.000 2.409 81 E HA -0.123 4.228 4.350 0.001 0.000 0.198 81 E C 0.382 177.073 176.600 0.152 0.000 1.024 81 E CA 0.836 57.295 56.400 0.100 0.000 0.861 81 E CB -0.831 28.925 29.700 0.093 0.000 0.788 81 E HN 0.401 nan 8.360 nan 0.000 0.521 82 D N 1.019 121.533 120.400 0.191 0.000 2.352 82 D HA 0.136 4.776 4.640 0.001 0.000 0.236 82 D C 0.535 176.995 176.300 0.267 0.000 1.148 82 D CA -0.048 54.132 54.000 0.300 0.000 0.844 82 D CB 0.021 41.056 40.800 0.391 0.000 0.933 82 D HN 0.202 nan 8.370 nan 0.000 0.507 83 I N 1.057 121.726 120.570 0.164 0.000 2.648 83 I HA 0.201 4.372 4.170 0.001 0.000 0.284 83 I C 0.702 176.872 176.117 0.089 0.000 1.153 83 I CA 0.295 61.671 61.300 0.127 0.000 1.426 83 I CB 0.632 38.678 38.000 0.076 0.000 1.381 83 I HN 0.039 nan 8.210 nan 0.000 0.571 84 A N 4.381 127.235 122.820 0.056 0.000 2.429 84 A HA 0.571 4.891 4.320 0.001 0.000 0.295 84 A C -0.952 176.527 177.584 -0.174 0.000 1.032 84 A CA -0.560 51.397 52.037 -0.134 0.000 0.572 84 A CB 1.050 19.817 19.000 -0.387 0.000 1.487 84 A HN 0.428 nan 8.150 nan 0.000 0.632 85 T N 0.765 115.099 114.554 -0.366 0.000 2.881 85 T HA 0.648 4.998 4.350 0.001 0.000 0.291 85 T C -1.806 172.553 174.700 -0.569 0.000 0.990 85 T CA 0.080 61.991 62.100 -0.315 0.000 0.976 85 T CB 0.408 69.150 68.868 -0.210 0.000 0.970 85 T HN 0.416 nan 8.240 nan 0.000 0.438 86 Y N 2.227 122.377 120.300 -0.251 0.000 2.387 86 Y HA 0.669 5.219 4.550 0.000 0.000 0.336 86 Y C -0.329 175.377 175.900 -0.324 0.000 1.067 86 Y CA -0.977 57.015 58.100 -0.181 0.000 1.114 86 Y CB 1.018 39.395 38.460 -0.138 0.000 1.208 86 Y HN 0.565 nan 8.280 nan 0.000 0.458 87 Y N 0.471 120.948 120.300 0.295 0.000 2.633 87 Y HA 0.680 5.231 4.550 0.001 0.000 0.339 87 Y C -0.234 175.623 175.900 -0.071 0.000 1.045 87 Y CA -1.501 56.739 58.100 0.234 0.000 1.098 87 Y CB 1.704 40.419 38.460 0.425 0.000 1.296 87 Y HN 0.723 nan 8.280 nan 0.000 0.494 88 c N 0.253 118.740 118.600 -0.189 0.000 2.626 88 c HA 0.796 5.366 4.570 0.001 0.000 0.310 88 c C -1.016 172.755 174.090 -0.531 0.000 1.191 88 c CA -0.830 54.978 56.329 -0.868 0.000 1.517 88 c CB 1.221 42.925 42.510 -1.343 0.000 2.102 88 c HN 0.866 nan 8.230 nan 0.000 0.479 89 Q N 1.699 121.142 119.800 -0.595 0.000 2.285 89 Q HA 0.454 4.795 4.340 0.001 0.000 0.269 89 Q C -1.002 174.803 176.000 -0.326 0.000 1.030 89 Q CA -0.080 55.394 55.803 -0.548 0.000 0.788 89 Q CB 1.975 30.331 28.738 -0.637 0.000 1.266 89 Q HN 0.928 nan 8.270 nan 0.000 0.438 90 Q N 2.073 121.735 119.800 -0.230 0.000 2.327 90 Q HA 0.211 4.551 4.340 0.001 0.000 0.254 90 Q C -0.778 175.199 176.000 -0.038 0.000 0.952 90 Q CA 0.059 55.785 55.803 -0.129 0.000 0.884 90 Q CB 0.319 29.013 28.738 -0.074 0.000 1.224 90 Q HN 0.696 nan 8.270 nan 0.000 0.422 91 Y N -0.781 119.392 120.300 -0.212 0.000 2.712 91 Y HA 0.380 4.930 4.550 0.001 0.000 0.250 91 Y C 0.156 175.991 175.900 -0.108 0.000 1.101 91 Y CA -0.914 56.941 58.100 -0.407 0.000 1.118 91 Y CB -0.090 37.932 38.460 -0.729 0.000 1.203 91 Y HN 0.757 nan 8.280 nan 0.000 0.587 92 D N 1.689 122.095 120.400 0.009 0.000 2.084 92 D HA -0.098 4.543 4.640 0.001 0.000 0.194 92 D C 0.215 176.615 176.300 0.168 0.000 0.990 92 D CA 2.418 56.491 54.000 0.121 0.000 0.826 92 D CB 0.266 41.127 40.800 0.103 0.000 0.971 92 D HN 0.631 nan 8.370 nan 0.000 0.453 93 D N -2.037 118.495 120.400 0.221 0.000 2.692 93 D HA 0.279 4.920 4.640 0.001 0.000 0.303 93 D C -1.159 175.229 176.300 0.147 0.000 1.278 93 D CA -0.727 53.387 54.000 0.190 0.000 0.852 93 D CB 0.271 41.127 40.800 0.093 0.000 1.375 93 D HN 0.041 nan 8.370 nan 0.000 0.453 94 L N 0.780 121.974 121.223 -0.049 0.000 2.357 94 L HA 0.534 4.875 4.340 0.001 0.000 0.273 94 L C -1.555 175.264 176.870 -0.086 0.000 1.080 94 L CA -1.191 53.530 54.840 -0.199 0.000 0.803 94 L CB 0.304 42.163 42.059 -0.334 0.000 1.174 94 L HN 0.385 nan 8.230 nan 0.000 0.443 95 P HA 0.054 nan 4.420 nan 0.000 0.273 95 P C -1.352 175.934 177.300 -0.024 0.000 1.250 95 P CA -0.345 62.680 63.100 -0.125 0.000 0.793 95 P CB 0.386 32.059 31.700 -0.044 0.000 1.011 96 Y N 0.489 120.794 120.300 0.010 0.000 2.691 96 Y HA 0.125 4.675 4.550 0.001 0.000 0.338 96 Y C 1.387 177.271 175.900 -0.027 0.000 1.148 96 Y CA -0.707 57.383 58.100 -0.017 0.000 1.430 96 Y CB -1.092 37.351 38.460 -0.029 0.000 1.303 96 Y HN 0.288 nan 8.280 nan 0.000 0.499 97 T N -0.880 113.753 114.554 0.131 0.000 2.734 97 T HA 0.312 4.662 4.350 0.001 0.000 0.314 97 T C -0.310 174.398 174.700 0.013 0.000 1.057 97 T CA -0.140 62.019 62.100 0.099 0.000 1.047 97 T CB 0.847 69.760 68.868 0.075 0.000 0.991 97 T HN 0.237 nan 8.240 nan 0.000 0.540 98 F N -0.765 119.198 119.950 0.022 0.000 2.593 98 F HA 0.620 5.147 4.527 0.001 0.000 0.320 98 F C 0.814 176.631 175.800 0.028 0.000 1.060 98 F CA -0.704 57.299 58.000 0.006 0.000 0.940 98 F CB 2.059 41.028 39.000 -0.051 0.000 1.268 98 F HN 0.932 nan 8.300 nan 0.000 0.475 99 G N 1.279 110.240 108.800 0.269 0.000 2.377 99 G HA2 0.284 4.244 3.960 0.001 0.000 0.299 99 G HA3 0.284 4.244 3.960 0.001 0.000 0.299 99 G C 0.315 175.415 174.900 0.334 0.000 1.150 99 G CA -0.507 44.719 45.100 0.209 0.000 0.847 99 G HN 0.652 nan 8.290 nan 0.000 0.501 100 Q N 1.226 121.166 119.800 0.234 0.000 2.290 100 Q HA -0.062 4.278 4.340 0.001 0.000 0.211 100 Q C 1.151 177.340 176.000 0.316 0.000 0.991 100 Q CA 1.237 57.177 55.803 0.229 0.000 0.893 100 Q CB -0.762 28.064 28.738 0.148 0.000 0.913 100 Q HN 1.692 nan 8.270 nan 0.000 0.428 101 G N -0.357 108.609 108.800 0.276 0.000 2.619 101 G HA2 -0.047 3.913 3.960 0.001 0.000 0.686 101 G HA3 -0.047 3.913 3.960 0.001 0.000 0.686 101 G C -0.878 173.978 174.900 -0.073 0.000 1.256 101 G CA -0.377 44.689 45.100 -0.057 0.000 0.826 101 G HN 0.215 nan 8.290 nan 0.000 0.619 102 T N 0.713 115.156 114.554 -0.186 0.000 3.109 102 T HA 0.483 4.834 4.350 0.001 0.000 0.311 102 T C -0.288 174.414 174.700 0.003 0.000 1.011 102 T CA -0.751 61.346 62.100 -0.005 0.000 1.026 102 T CB 1.896 70.831 68.868 0.111 0.000 1.047 102 T HN 0.677 nan 8.240 nan 0.000 0.448 103 K N 3.488 123.904 120.400 0.027 0.000 2.250 103 K HA 0.454 4.775 4.320 0.001 0.000 0.280 103 K C -0.350 176.308 176.600 0.097 0.000 1.098 103 K CA -0.391 55.920 56.287 0.041 0.000 0.916 103 K CB 0.360 32.877 32.500 0.028 0.000 1.209 103 K HN 0.399 nan 8.250 nan 0.000 0.461 104 V N 4.907 124.923 119.914 0.170 0.000 2.530 104 V HA 0.132 4.253 4.120 0.001 0.000 0.282 104 V C 0.355 176.533 176.094 0.140 0.000 1.048 104 V CA -0.072 62.347 62.300 0.198 0.000 0.997 104 V CB 1.122 33.168 31.823 0.372 0.000 0.987 104 V HN 0.746 nan 8.190 nan 0.000 0.477 105 E N 4.143 124.404 120.200 0.101 0.000 2.370 105 E HA 0.659 5.010 4.350 0.001 0.000 0.259 105 E C -1.010 175.630 176.600 0.067 0.000 0.947 105 E CA -0.870 55.575 56.400 0.076 0.000 0.809 105 E CB 2.970 32.703 29.700 0.055 0.000 1.300 105 E HN 0.438 nan 8.360 nan 0.000 0.419 106 I N 0.964 121.565 120.570 0.053 0.000 2.512 106 I HA 0.354 4.524 4.170 0.001 0.000 0.287 106 I C -0.248 175.887 176.117 0.031 0.000 1.069 106 I CA -0.312 61.013 61.300 0.042 0.000 1.056 106 I CB 1.702 39.728 38.000 0.044 0.000 1.229 106 I HN 0.281 nan 8.210 nan 0.000 0.429 107 K N 0.000 120.415 120.400 0.024 0.000 2.780 107 K HA 0.000 4.320 4.320 0.001 0.000 0.191 107 K CA 0.000 56.298 56.287 0.019 0.000 0.838 107 K CB 0.000 32.512 32.500 0.020 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543