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 2c6y_1_B DATA FIRST_RESID 1 DATA SEQUENCE DSKPPYSYAQ LIVQAITMAP DKQLTLNGIY THITKNYPYY RTADKGWQNS DATA SEQUENCE IRHNLSLNRY FIKVPRSQEE PGKGSFWRID PASESKLIEQ AFRKRR 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 0.000 176.364 176.300 0.106 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.825 40.800 0.042 0.000 0.688 2 S N 0.036 115.794 115.700 0.096 0.000 2.548 2 S HA 0.504 4.973 4.470 -0.000 0.000 0.286 2 S C -0.364 174.118 174.600 -0.197 0.000 1.098 2 S CA -0.857 57.367 58.200 0.041 0.000 0.930 2 S CB 3.072 66.259 63.200 -0.022 0.000 1.070 2 S HN 0.343 nan 8.310 nan 0.000 0.480 3 K N 1.994 122.009 120.400 -0.641 0.000 2.453 3 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 3 K C -2.352 173.886 176.600 -0.603 0.000 1.045 3 K CA -1.031 54.504 56.287 -1.253 0.000 1.059 3 K CB -0.263 31.439 32.500 -1.330 0.000 0.901 3 K HN 0.376 nan 8.250 nan 0.000 0.475 4 P HA 0.029 nan 4.420 nan 0.000 0.269 4 P C -2.421 174.524 177.300 -0.592 0.000 1.215 4 P CA -1.141 61.677 63.100 -0.469 0.000 0.780 4 P CB 0.248 31.603 31.700 -0.576 0.000 0.898 5 P HA 0.146 nan 4.420 nan 0.000 0.214 5 P C -1.311 175.550 177.300 -0.731 0.000 1.807 5 P CA 0.145 62.847 63.100 -0.663 0.000 0.921 5 P CB -0.316 31.069 31.700 -0.526 0.000 1.835 6 Y N -0.968 119.191 120.300 -0.235 0.000 2.512 6 Y HA 0.339 4.889 4.550 -0.000 0.000 0.348 6 Y C 1.164 176.888 175.900 -0.293 0.000 0.990 6 Y CA -1.323 56.631 58.100 -0.243 0.000 1.033 6 Y CB 1.345 39.625 38.460 -0.300 0.000 1.259 6 Y HN -0.052 nan 8.280 nan 0.000 0.461 7 S N 0.393 116.059 115.700 -0.056 0.000 2.608 7 S HA 0.154 4.624 4.470 -0.000 0.000 0.261 7 S C 0.539 175.037 174.600 -0.170 0.000 1.314 7 S CA -0.275 57.835 58.200 -0.151 0.000 0.992 7 S CB 0.323 63.510 63.200 -0.023 0.000 0.935 7 S HN 0.667 nan 8.310 nan 0.000 0.564 8 Y N 0.477 120.795 120.300 0.030 0.000 2.242 8 Y HA -0.008 4.542 4.550 -0.000 0.000 0.291 8 Y C 2.830 178.737 175.900 0.011 0.000 1.137 8 Y CA 1.024 59.124 58.100 0.001 0.000 1.181 8 Y CB -0.684 37.798 38.460 0.038 0.000 0.989 8 Y HN 0.828 nan 8.280 nan 0.000 0.527 9 A N 0.061 123.016 122.820 0.225 0.000 1.933 9 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 9 A C 2.046 179.746 177.584 0.193 0.000 1.175 9 A CA 1.782 54.003 52.037 0.306 0.000 0.628 9 A CB -0.611 18.561 19.000 0.287 0.000 0.814 9 A HN 0.507 nan 8.150 nan 0.000 0.444 10 Q N -0.519 119.303 119.800 0.037 0.000 2.079 10 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 10 Q C 2.086 177.965 176.000 -0.200 0.000 0.974 10 Q CA 1.379 57.117 55.803 -0.108 0.000 0.840 10 Q CB -0.305 28.339 28.738 -0.157 0.000 0.898 10 Q HN 0.696 nan 8.270 nan 0.000 0.430 11 L N 0.235 121.364 121.223 -0.155 0.000 2.046 11 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 11 L C 2.286 179.082 176.870 -0.124 0.000 1.077 11 L CA 1.031 55.775 54.840 -0.161 0.000 0.747 11 L CB -0.475 41.515 42.059 -0.115 0.000 0.896 11 L HN 0.257 nan 8.230 nan 0.000 0.432 12 I N -0.947 119.564 120.570 -0.099 0.000 2.226 12 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 12 I C 2.492 178.540 176.117 -0.114 0.000 1.100 12 I CA 1.051 62.234 61.300 -0.195 0.000 1.374 12 I CB -0.349 37.361 38.000 -0.482 0.000 1.057 12 I HN 0.004 nan 8.210 nan 0.000 0.413 13 V N 0.413 120.336 119.914 0.014 0.000 2.343 13 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 13 V C 2.473 178.510 176.094 -0.094 0.000 1.051 13 V CA 1.854 64.171 62.300 0.028 0.000 1.036 13 V CB -0.669 31.142 31.823 -0.021 0.000 0.654 13 V HN 0.475 nan 8.190 nan 0.000 0.451 14 Q N -0.423 119.258 119.800 -0.198 0.000 2.030 14 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 14 Q C 2.441 178.292 176.000 -0.248 0.000 0.986 14 Q CA 2.038 57.708 55.803 -0.221 0.000 0.843 14 Q CB -0.438 28.112 28.738 -0.313 0.000 0.904 14 Q HN 0.684 nan 8.270 nan 0.000 0.420 15 A N 0.792 123.375 122.820 -0.395 0.000 1.877 15 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 15 A C 2.045 179.417 177.584 -0.352 0.000 1.186 15 A CA 1.357 52.953 52.037 -0.735 0.000 0.620 15 A CB -0.712 18.035 19.000 -0.421 0.000 0.822 15 A HN 0.321 nan 8.150 nan 0.000 0.443 16 I N 0.271 120.746 120.570 -0.158 0.000 2.142 16 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 16 I C 2.867 178.972 176.117 -0.021 0.000 1.078 16 I CA 1.876 63.152 61.300 -0.039 0.000 1.343 16 I CB -1.055 36.964 38.000 0.033 0.000 1.046 16 I HN 0.517 nan 8.210 nan 0.000 0.405 17 T N -0.782 113.760 114.554 -0.019 0.000 2.778 17 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 17 T C 1.721 176.434 174.700 0.022 0.000 1.050 17 T CA 1.465 63.571 62.100 0.009 0.000 1.137 17 T CB -0.375 68.505 68.868 0.020 0.000 0.860 17 T HN 0.124 nan 8.240 nan 0.000 0.468 18 M N 1.530 121.132 119.600 0.002 0.000 2.419 18 M HA 0.471 4.951 4.480 -0.000 0.000 0.264 18 M C 1.225 177.572 176.300 0.078 0.000 1.082 18 M CA -0.237 55.104 55.300 0.068 0.000 1.119 18 M CB -0.569 32.116 32.600 0.143 0.000 1.398 18 M HN 0.430 nan 8.290 nan 0.000 0.453 19 A N 0.728 123.576 122.820 0.046 0.000 2.371 19 A HA 0.374 4.694 4.320 -0.000 0.000 0.257 19 A C -1.518 176.089 177.584 0.039 0.000 1.089 19 A CA -1.244 50.830 52.037 0.062 0.000 0.794 19 A CB -0.442 18.596 19.000 0.064 0.000 1.029 19 A HN 0.271 nan 8.150 nan 0.000 0.488 20 P HA -0.205 nan 4.420 nan 0.000 0.212 20 P C 0.295 177.589 177.300 -0.009 0.000 1.178 20 P CA 1.598 64.707 63.100 0.016 0.000 0.915 20 P CB -0.124 31.587 31.700 0.018 0.000 0.788 21 D N -0.456 119.922 120.400 -0.036 0.000 2.371 21 D HA -0.041 4.599 4.640 -0.000 0.000 0.234 21 D C 0.523 176.783 176.300 -0.066 0.000 1.049 21 D CA 0.246 54.201 54.000 -0.075 0.000 0.907 21 D CB -0.475 40.233 40.800 -0.154 0.000 0.891 21 D HN 0.220 nan 8.370 nan 0.000 0.531 22 K N 0.726 121.109 120.400 -0.029 0.000 3.150 22 K HA -0.234 4.086 4.320 -0.000 0.000 0.267 22 K C -0.767 175.828 176.600 -0.008 0.000 1.028 22 K CA 0.550 56.832 56.287 -0.008 0.000 0.753 22 K CB -1.186 31.311 32.500 -0.005 0.000 1.288 22 K HN 0.555 nan 8.250 nan 0.000 0.473 23 Q N -0.462 119.330 119.800 -0.013 0.000 2.479 23 Q HA 0.691 5.031 4.340 -0.000 0.000 0.276 23 Q C -1.260 174.822 176.000 0.137 0.000 0.989 23 Q CA -1.305 54.512 55.803 0.023 0.000 0.864 23 Q CB 1.622 30.279 28.738 -0.136 0.000 1.444 23 Q HN 0.107 nan 8.270 nan 0.000 0.388 24 L N 1.028 122.434 121.223 0.305 0.000 2.409 24 L HA 0.690 5.030 4.340 -0.000 0.000 0.255 24 L C -0.298 176.819 176.870 0.412 0.000 1.027 24 L CA -0.956 54.109 54.840 0.376 0.000 0.834 24 L CB 2.884 45.050 42.059 0.179 0.000 1.426 24 L HN 0.991 nan 8.230 nan 0.000 0.411 25 T N -1.930 112.736 114.554 0.187 0.000 2.902 25 T HA 0.296 4.646 4.350 -0.000 0.000 0.280 25 T C 1.173 175.901 174.700 0.048 0.000 0.992 25 T CA -0.704 61.398 62.100 0.003 0.000 1.015 25 T CB 1.391 70.110 68.868 -0.248 0.000 1.044 25 T HN 0.606 nan 8.240 nan 0.000 0.520 26 L N 1.085 122.331 121.223 0.038 0.000 2.010 26 L HA -0.260 4.080 4.340 -0.000 0.000 0.219 26 L C 2.596 179.230 176.870 -0.393 0.000 1.077 26 L CA 2.513 57.198 54.840 -0.259 0.000 0.773 26 L CB -0.744 41.141 42.059 -0.290 0.000 0.892 26 L HN 0.914 nan 8.230 nan 0.000 0.436 27 N N -0.360 118.216 118.700 -0.206 0.000 2.037 27 N HA -0.193 4.547 4.740 -0.000 0.000 0.196 27 N C 1.730 177.276 175.510 0.060 0.000 1.034 27 N CA 2.013 55.046 53.050 -0.029 0.000 0.861 27 N CB -0.478 38.029 38.487 0.035 0.000 1.039 27 N HN 0.448 nan 8.380 nan 0.000 0.427 28 G N 0.253 109.081 108.800 0.047 0.000 2.442 28 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.219 28 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.219 28 G C 1.564 176.545 174.900 0.134 0.000 1.141 28 G CA 0.915 46.081 45.100 0.111 0.000 0.763 28 G HN 0.373 nan 8.290 nan 0.000 0.554 29 I N -0.594 120.002 120.570 0.043 0.000 2.226 29 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 29 I C 2.478 178.718 176.117 0.205 0.000 1.100 29 I CA 0.833 62.154 61.300 0.034 0.000 1.374 29 I CB -0.239 37.675 38.000 -0.143 0.000 1.057 29 I HN 0.075 nan 8.210 nan 0.000 0.413 30 Y N 0.716 121.103 120.300 0.145 0.000 2.089 30 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 30 Y C 3.135 179.211 175.900 0.293 0.000 1.139 30 Y CA 1.773 60.023 58.100 0.249 0.000 1.123 30 Y CB -1.536 37.004 38.460 0.133 0.000 0.980 30 Y HN 0.245 nan 8.280 nan 0.000 0.493 31 T N -1.515 113.278 114.554 0.399 0.000 2.803 31 T HA -0.300 4.050 4.350 -0.000 0.000 0.269 31 T C 1.856 176.707 174.700 0.252 0.000 1.052 31 T CA 2.029 64.299 62.100 0.282 0.000 1.136 31 T CB -0.547 68.443 68.868 0.203 0.000 0.864 31 T HN 0.601 nan 8.240 nan 0.000 0.467 32 H N 0.080 119.257 119.070 0.178 0.000 2.357 32 H HA 0.056 4.611 4.556 -0.000 0.000 0.301 32 H C 2.150 177.575 175.328 0.161 0.000 1.082 32 H CA 1.776 57.909 56.048 0.142 0.000 1.342 32 H CB -0.167 29.667 29.762 0.120 0.000 1.389 32 H HN 0.290 nan 8.280 nan 0.000 0.511 33 I N 0.396 121.208 120.570 0.404 0.000 2.179 33 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 33 I C 2.643 178.897 176.117 0.229 0.000 1.088 33 I CA 1.957 63.452 61.300 0.325 0.000 1.357 33 I CB -1.572 36.535 38.000 0.179 0.000 1.051 33 I HN 0.476 nan 8.210 nan 0.000 0.409 34 T N -0.494 114.182 114.554 0.204 0.000 3.035 34 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 34 T C 1.845 176.617 174.700 0.119 0.000 1.109 34 T CA 1.301 63.505 62.100 0.173 0.000 1.119 34 T CB 0.082 69.096 68.868 0.243 0.000 0.900 34 T HN 0.077 nan 8.240 nan 0.000 0.503 35 K N 1.208 121.651 120.400 0.072 0.000 2.076 35 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 35 K C 2.249 178.804 176.600 -0.075 0.000 1.051 35 K CA 1.161 57.445 56.287 -0.005 0.000 0.949 35 K CB -0.273 32.202 32.500 -0.041 0.000 0.726 35 K HN 0.304 nan 8.250 nan 0.000 0.443 36 N N -0.898 117.718 118.700 -0.140 0.000 2.368 36 N HA -0.037 4.703 4.740 -0.000 0.000 0.176 36 N C -0.421 174.855 175.510 -0.390 0.000 1.021 36 N CA 0.688 53.556 53.050 -0.303 0.000 0.888 36 N CB 0.373 38.613 38.487 -0.411 0.000 0.995 36 N HN 0.139 nan 8.380 nan 0.000 0.437 37 Y N 1.029 121.388 120.300 0.098 0.000 2.863 37 Y HA 0.290 4.840 4.550 -0.000 0.000 0.348 37 Y C -1.611 174.362 175.900 0.121 0.000 1.028 37 Y CA -1.811 56.374 58.100 0.142 0.000 1.213 37 Y CB 1.540 40.151 38.460 0.251 0.000 1.120 37 Y HN 0.022 nan 8.280 nan 0.000 0.598 38 P HA -0.334 nan 4.420 nan 0.000 0.218 38 P C 1.484 178.825 177.300 0.069 0.000 1.146 38 P CA 1.626 64.785 63.100 0.098 0.000 0.820 38 P CB 0.179 31.912 31.700 0.056 0.000 0.778 39 Y N 0.922 121.167 120.300 -0.091 0.000 2.139 39 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 39 Y C 0.680 176.353 175.900 -0.379 0.000 1.179 39 Y CA 1.122 59.064 58.100 -0.263 0.000 1.161 39 Y CB -1.426 36.780 38.460 -0.424 0.000 0.970 39 Y HN -0.165 nan 8.280 nan 0.000 0.511 40 Y N 2.470 122.746 120.300 -0.041 0.000 2.584 40 Y HA 0.302 4.851 4.550 -0.000 0.000 0.351 40 Y C 0.133 175.929 175.900 -0.173 0.000 1.030 40 Y CA -0.259 57.527 58.100 -0.523 0.000 1.332 40 Y CB 0.099 37.757 38.460 -1.338 0.000 1.148 40 Y HN -0.031 nan 8.280 nan 0.000 0.528 41 R N -0.133 120.475 120.500 0.179 0.000 2.540 41 R HA 0.262 4.602 4.340 -0.000 0.000 0.287 41 R C 1.279 177.855 176.300 0.460 0.000 0.980 41 R CA -0.329 55.919 56.100 0.248 0.000 0.966 41 R CB 0.617 30.970 30.300 0.089 0.000 1.106 41 R HN 0.670 nan 8.270 nan 0.000 0.480 42 T N -1.564 113.167 114.554 0.296 0.000 3.077 42 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 42 T C 1.544 176.258 174.700 0.023 0.000 1.146 42 T CA 1.024 63.205 62.100 0.134 0.000 1.091 42 T CB -0.132 68.769 68.868 0.054 0.000 0.892 42 T HN 0.576 nan 8.240 nan 0.000 0.533 43 A N 1.903 124.770 122.820 0.078 0.000 1.930 43 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 43 A C 1.082 178.674 177.584 0.014 0.000 1.176 43 A CA 0.457 52.508 52.037 0.025 0.000 0.632 43 A CB -0.108 18.908 19.000 0.026 0.000 0.819 43 A HN 0.578 nan 8.150 nan 0.000 0.445 44 D N 0.118 120.578 120.400 0.101 0.000 2.339 44 D HA 0.174 4.814 4.640 -0.000 0.000 0.241 44 D C 0.170 176.420 176.300 -0.085 0.000 1.183 44 D CA -0.075 53.982 54.000 0.094 0.000 0.859 44 D CB 1.450 42.401 40.800 0.253 0.000 1.067 44 D HN 0.303 nan 8.370 nan 0.000 0.484 45 K N 1.715 122.011 120.400 -0.172 0.000 2.444 45 K HA 0.032 4.352 4.320 -0.000 0.000 0.193 45 K C 1.795 178.214 176.600 -0.301 0.000 1.024 45 K CA -0.059 56.017 56.287 -0.351 0.000 1.077 45 K CB 0.134 32.485 32.500 -0.248 0.000 0.833 45 K HN 0.474 nan 8.250 nan 0.000 0.517 46 G N 2.015 110.751 108.800 -0.107 0.000 2.491 46 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 46 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 46 G C 1.282 176.186 174.900 0.008 0.000 1.180 46 G CA 0.975 46.075 45.100 0.000 0.000 0.774 46 G HN 0.619 nan 8.290 nan 0.000 0.562 47 W N 0.861 122.189 121.300 0.047 0.000 2.467 47 W HA 0.054 4.714 4.660 -0.000 0.000 0.275 47 W C 1.835 178.238 176.519 -0.193 0.000 1.239 47 W CA 0.858 58.181 57.345 -0.036 0.000 1.266 47 W CB -0.671 28.993 29.460 0.339 0.000 1.112 47 W HN 0.336 nan 8.180 nan 0.000 0.576 48 Q N 0.847 120.165 119.800 -0.803 0.000 2.172 48 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 48 Q C 2.004 177.852 176.000 -0.254 0.000 0.964 48 Q CA 1.300 56.666 55.803 -0.728 0.000 0.855 48 Q CB -0.276 27.757 28.738 -1.175 0.000 0.918 48 Q HN 0.289 nan 8.270 nan 0.000 0.444 49 N N 0.254 118.809 118.700 -0.241 0.000 2.216 49 N HA -0.060 4.679 4.740 -0.000 0.000 0.183 49 N C 1.786 177.219 175.510 -0.128 0.000 1.017 49 N CA 0.921 53.888 53.050 -0.138 0.000 0.861 49 N CB -0.131 38.284 38.487 -0.121 0.000 0.986 49 N HN 0.051 nan 8.380 nan 0.000 0.428 50 S N 1.248 116.816 115.700 -0.221 0.000 2.370 50 S HA -0.071 4.399 4.470 -0.000 0.000 0.226 50 S C 1.951 176.378 174.600 -0.288 0.000 1.033 50 S CA 0.728 58.739 58.200 -0.315 0.000 1.011 50 S CB -0.125 62.574 63.200 -0.837 0.000 0.852 50 S HN 0.142 nan 8.310 nan 0.000 0.457 51 I N 1.724 122.121 120.570 -0.288 0.000 2.226 51 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 51 I C 2.400 178.364 176.117 -0.255 0.000 1.100 51 I CA 1.340 62.520 61.300 -0.200 0.000 1.374 51 I CB -0.504 37.470 38.000 -0.043 0.000 1.057 51 I HN 0.169 nan 8.210 nan 0.000 0.413 52 R N -1.019 119.365 120.500 -0.194 0.000 2.092 52 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 52 R C 2.330 178.544 176.300 -0.143 0.000 1.119 52 R CA 1.237 57.210 56.100 -0.211 0.000 0.970 52 R CB -0.769 29.469 30.300 -0.104 0.000 0.864 52 R HN 0.550 nan 8.270 nan 0.000 0.440 53 H N 1.138 120.114 119.070 -0.155 0.000 2.326 53 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 53 H C 1.634 176.914 175.328 -0.080 0.000 1.081 53 H CA 1.207 57.198 56.048 -0.095 0.000 1.334 53 H CB 0.175 29.896 29.762 -0.068 0.000 1.385 53 H HN 0.192 nan 8.280 nan 0.000 0.504 54 N N 0.724 119.323 118.700 -0.168 0.000 2.205 54 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 54 N C 2.257 177.699 175.510 -0.114 0.000 1.015 54 N CA 0.799 53.774 53.050 -0.126 0.000 0.862 54 N CB -0.004 38.496 38.487 0.020 0.000 0.986 54 N HN 0.397 nan 8.380 nan 0.000 0.429 55 L N 0.437 121.449 121.223 -0.352 0.000 2.017 55 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 55 L C 2.410 179.116 176.870 -0.272 0.000 1.073 55 L CA 0.924 55.413 54.840 -0.586 0.000 0.745 55 L CB -0.357 40.883 42.059 -1.364 0.000 0.894 55 L HN 0.073 nan 8.230 nan 0.000 0.432 56 S N -0.120 115.461 115.700 -0.198 0.000 2.368 56 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 56 S C 1.747 176.339 174.600 -0.014 0.000 1.029 56 S CA 1.104 59.301 58.200 -0.005 0.000 0.988 56 S CB -0.234 62.975 63.200 0.015 0.000 0.838 56 S HN 0.229 nan 8.310 nan 0.000 0.462 57 L N 2.401 123.540 121.223 -0.140 0.000 1.948 57 L HA 0.021 4.361 4.340 -0.000 0.000 0.212 57 L C 0.486 177.316 176.870 -0.067 0.000 1.074 57 L CA 1.550 56.297 54.840 -0.154 0.000 0.753 57 L CB -0.678 41.183 42.059 -0.330 0.000 0.888 57 L HN 0.143 nan 8.230 nan 0.000 0.432 58 N N 1.318 120.006 118.700 -0.021 0.000 2.417 58 N HA -0.063 4.677 4.740 -0.000 0.000 0.272 58 N C 0.647 176.121 175.510 -0.061 0.000 1.304 58 N CA 0.069 53.082 53.050 -0.061 0.000 0.906 58 N CB 0.515 39.002 38.487 0.001 0.000 1.135 58 N HN 0.347 nan 8.380 nan 0.000 0.483 59 R N 3.154 123.552 120.500 -0.170 0.000 2.357 59 R HA -0.121 4.219 4.340 -0.000 0.000 0.202 59 R C 0.989 177.233 176.300 -0.094 0.000 1.047 59 R CA 0.725 56.757 56.100 -0.113 0.000 1.034 59 R CB -0.703 29.499 30.300 -0.163 0.000 0.875 59 R HN 0.689 nan 8.270 nan 0.000 0.473 60 Y N 0.312 120.449 120.300 -0.272 0.000 2.373 60 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 60 Y C 0.480 176.092 175.900 -0.481 0.000 1.129 60 Y CA 0.060 57.877 58.100 -0.472 0.000 1.226 60 Y CB 0.186 38.148 38.460 -0.830 0.000 1.000 60 Y HN -0.119 nan 8.280 nan 0.000 0.549 61 F N 0.613 120.693 119.950 0.216 0.000 2.411 61 F HA 0.317 4.844 4.527 -0.000 0.000 0.352 61 F C -0.027 175.952 175.800 0.298 0.000 1.123 61 F CA -1.008 57.127 58.000 0.225 0.000 1.044 61 F CB 1.260 40.354 39.000 0.155 0.000 1.135 61 F HN -0.208 nan 8.300 nan 0.000 0.461 62 I N 4.268 125.101 120.570 0.439 0.000 2.437 62 I HA 0.307 4.477 4.170 -0.000 0.000 0.298 62 I C -0.680 175.562 176.117 0.208 0.000 0.984 62 I CA -0.677 60.792 61.300 0.281 0.000 1.214 62 I CB 1.623 39.709 38.000 0.143 0.000 1.365 62 I HN 0.631 nan 8.210 nan 0.000 0.469 63 K N 6.654 127.028 120.400 -0.044 0.000 2.248 63 K HA 0.446 4.766 4.320 -0.000 0.000 0.281 63 K C -1.457 174.967 176.600 -0.293 0.000 1.054 63 K CA -0.520 55.447 56.287 -0.532 0.000 0.903 63 K CB 1.069 33.106 32.500 -0.772 0.000 1.077 63 K HN 0.485 nan 8.250 nan 0.000 0.474 64 V N 7.244 126.996 119.914 -0.270 0.000 2.370 64 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 64 V C -2.218 173.815 176.094 -0.102 0.000 1.029 64 V CA -2.266 59.967 62.300 -0.111 0.000 0.870 64 V CB 1.192 33.005 31.823 -0.016 0.000 0.984 64 V HN 0.814 nan 8.190 nan 0.000 0.451 65 P HA 0.140 nan 4.420 nan 0.000 0.263 65 P C -0.316 176.985 177.300 0.001 0.000 1.195 65 P CA 0.046 63.107 63.100 -0.065 0.000 0.762 65 P CB 0.382 32.052 31.700 -0.050 0.000 0.799 66 R N 2.589 123.080 120.500 -0.016 0.000 2.459 66 R HA 0.295 4.635 4.340 -0.000 0.000 0.281 66 R C 1.282 177.592 176.300 0.017 0.000 1.050 66 R CA -0.142 55.982 56.100 0.040 0.000 1.055 66 R CB 0.748 30.989 30.300 -0.098 0.000 1.045 66 R HN 0.568 nan 8.270 nan 0.000 0.495 67 S N 3.063 118.793 115.700 0.051 0.000 2.288 67 S HA -0.050 4.420 4.470 -0.000 0.000 0.191 67 S C 0.772 175.379 174.600 0.011 0.000 1.028 67 S CA 0.378 58.594 58.200 0.027 0.000 1.030 67 S CB 0.042 63.265 63.200 0.037 0.000 0.932 67 S HN 0.787 nan 8.310 nan 0.000 0.463 68 Q N -0.688 119.125 119.800 0.021 0.000 1.983 68 Q HA 0.308 4.647 4.340 -0.000 0.000 0.204 68 Q C 0.527 176.535 176.000 0.015 0.000 0.789 68 Q CA -0.140 55.668 55.803 0.008 0.000 1.007 68 Q CB 0.670 29.412 28.738 0.007 0.000 1.229 68 Q HN 0.580 nan 8.270 nan 0.000 0.431 69 E N 1.707 121.928 120.200 0.035 0.000 2.515 69 E HA -0.097 4.253 4.350 -0.000 0.000 0.201 69 E C -0.496 176.109 176.600 0.009 0.000 1.071 69 E CA 0.877 57.304 56.400 0.045 0.000 0.880 69 E CB 0.372 30.140 29.700 0.113 0.000 0.828 69 E HN 0.236 nan 8.360 nan 0.000 0.540 70 E N -0.338 119.850 120.200 -0.020 0.000 2.716 70 E HA 0.054 4.404 4.350 -0.000 0.000 0.379 70 E C -2.521 174.052 176.600 -0.045 0.000 0.969 70 E CA -0.700 55.676 56.400 -0.039 0.000 0.735 70 E CB 1.233 30.896 29.700 -0.061 0.000 1.498 70 E HN -0.004 nan 8.360 nan 0.000 0.395 71 P HA 0.151 nan 4.420 nan 0.000 0.243 71 P C 0.485 177.769 177.300 -0.026 0.000 1.668 71 P CA 0.273 63.358 63.100 -0.026 0.000 0.898 71 P CB 0.216 31.907 31.700 -0.015 0.000 1.637 72 G N 0.192 108.972 108.800 -0.034 0.000 3.934 72 G HA2 0.051 4.011 3.960 -0.000 0.000 0.212 72 G HA3 0.051 4.011 3.960 -0.000 0.000 0.212 72 G C -0.221 174.657 174.900 -0.036 0.000 1.126 72 G CA -0.353 44.730 45.100 -0.028 0.000 0.877 72 G HN 0.193 nan 8.290 nan 0.000 0.556 73 K N 1.225 121.590 120.400 -0.059 0.000 2.637 73 K HA 0.567 4.887 4.320 -0.000 0.000 0.248 73 K C 0.632 177.159 176.600 -0.122 0.000 0.971 73 K CA -0.406 55.837 56.287 -0.073 0.000 0.858 73 K CB 1.249 33.708 32.500 -0.069 0.000 1.170 73 K HN 0.446 nan 8.250 nan 0.000 0.443 74 G N 2.502 111.243 108.800 -0.098 0.000 3.698 74 G HA2 -0.251 3.709 3.960 -0.000 0.000 1.021 74 G HA3 -0.251 3.709 3.960 -0.000 0.000 1.021 74 G C -0.151 174.611 174.900 -0.231 0.000 1.334 74 G CA 0.031 45.057 45.100 -0.123 0.000 1.281 74 G HN 0.683 nan 8.290 nan 0.000 0.770 75 S N -1.375 114.170 115.700 -0.260 0.000 2.640 75 S HA 0.551 5.021 4.470 -0.000 0.000 0.262 75 S C -0.054 174.262 174.600 -0.474 0.000 1.232 75 S CA -0.212 57.769 58.200 -0.365 0.000 0.988 75 S CB 0.648 63.594 63.200 -0.422 0.000 1.034 75 S HN 0.365 nan 8.310 nan 0.000 0.569 76 F N -0.241 119.510 119.950 -0.333 0.000 2.440 76 F HA 0.481 5.008 4.527 -0.000 0.000 0.328 76 F C -0.621 174.937 175.800 -0.404 0.000 1.070 76 F CA -0.509 57.355 58.000 -0.227 0.000 1.011 76 F CB 1.177 40.108 39.000 -0.115 0.000 1.226 76 F HN 0.456 nan 8.300 nan 0.000 0.491 77 W N 2.846 124.273 121.300 0.213 0.000 2.683 77 W HA 0.617 5.277 4.660 -0.000 0.000 0.329 77 W C -0.806 175.775 176.519 0.104 0.000 1.037 77 W CA -0.773 56.633 57.345 0.103 0.000 1.232 77 W CB 1.514 30.968 29.460 -0.011 0.000 1.390 77 W HN 0.344 nan 8.180 nan 0.000 0.465 78 R N 1.729 122.420 120.500 0.319 0.000 2.888 78 R HA 0.825 5.165 4.340 -0.000 0.000 0.264 78 R C -0.857 175.611 176.300 0.281 0.000 1.045 78 R CA -1.150 55.085 56.100 0.225 0.000 0.962 78 R CB 1.610 31.975 30.300 0.108 0.000 1.210 78 R HN 0.419 nan 8.270 nan 0.000 0.479 79 I N 0.950 121.647 120.570 0.211 0.000 2.519 79 I HA 0.058 4.228 4.170 -0.000 0.000 0.287 79 I C 0.066 176.242 176.117 0.099 0.000 1.047 79 I CA -0.479 60.929 61.300 0.180 0.000 1.381 79 I CB 0.893 38.954 38.000 0.101 0.000 1.417 79 I HN 0.659 nan 8.210 nan 0.000 0.540 80 D N 7.640 128.086 120.400 0.076 0.000 2.502 80 D HA -0.013 4.626 4.640 -0.000 0.000 0.249 80 D C -1.662 174.656 176.300 0.031 0.000 1.188 80 D CA -0.834 53.202 54.000 0.061 0.000 0.890 80 D CB 0.969 41.816 40.800 0.077 0.000 1.140 80 D HN 0.213 nan 8.370 nan 0.000 0.505 81 P HA -0.256 nan 4.420 nan 0.000 0.214 81 P C 1.038 178.343 177.300 0.007 0.000 1.169 81 P CA 2.247 65.356 63.100 0.015 0.000 0.908 81 P CB -0.018 31.690 31.700 0.014 0.000 0.791 82 A N -0.537 122.291 122.820 0.014 0.000 1.986 82 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 82 A C 2.051 179.638 177.584 0.006 0.000 1.171 82 A CA 2.409 54.453 52.037 0.012 0.000 0.640 82 A CB -1.371 17.641 19.000 0.020 0.000 0.811 82 A HN 0.383 nan 8.150 nan 0.000 0.451 83 S N -1.408 114.293 115.700 0.002 0.000 2.539 83 S HA 0.149 4.619 4.470 -0.000 0.000 0.221 83 S C 1.361 175.894 174.600 -0.111 0.000 0.987 83 S CA 0.427 58.603 58.200 -0.041 0.000 0.929 83 S CB 0.232 63.433 63.200 0.002 0.000 0.832 83 S HN 0.669 nan 8.310 nan 0.000 0.492 84 E N 2.370 122.528 120.200 -0.070 0.000 2.070 84 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 84 E C 1.994 178.553 176.600 -0.068 0.000 1.004 84 E CA 1.516 57.874 56.400 -0.070 0.000 0.805 84 E CB -0.341 29.343 29.700 -0.026 0.000 0.744 84 E HN 0.520 nan 8.360 nan 0.000 0.451 85 S N 0.246 115.919 115.700 -0.045 0.000 2.359 85 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 85 S C 1.993 176.564 174.600 -0.048 0.000 1.035 85 S CA 1.861 60.040 58.200 -0.034 0.000 1.018 85 S CB -0.282 62.905 63.200 -0.021 0.000 0.876 85 S HN 0.288 nan 8.310 nan 0.000 0.448 86 K N 0.296 120.657 120.400 -0.066 0.000 2.026 86 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 86 K C 2.183 178.716 176.600 -0.111 0.000 1.048 86 K CA 1.584 57.826 56.287 -0.075 0.000 0.929 86 K CB -0.329 32.125 32.500 -0.076 0.000 0.713 86 K HN 0.421 nan 8.250 nan 0.000 0.439 87 L N 1.099 122.212 121.223 -0.184 0.000 2.017 87 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 87 L C 2.473 179.270 176.870 -0.121 0.000 1.073 87 L CA 0.704 55.410 54.840 -0.223 0.000 0.745 87 L CB -0.487 41.367 42.059 -0.341 0.000 0.894 87 L HN 0.220 nan 8.230 nan 0.000 0.432 88 I N 0.353 120.877 120.570 -0.076 0.000 2.151 88 I HA -0.349 3.820 4.170 -0.000 0.000 0.243 88 I C 2.587 178.711 176.117 0.011 0.000 1.080 88 I CA 1.918 63.206 61.300 -0.019 0.000 1.339 88 I CB -1.141 36.858 38.000 -0.001 0.000 1.039 88 I HN 0.496 nan 8.210 nan 0.000 0.409 89 E N 0.763 120.961 120.200 -0.002 0.000 2.204 89 E HA -0.236 4.113 4.350 -0.000 0.000 0.195 89 E C 1.939 178.553 176.600 0.023 0.000 0.990 89 E CA 1.145 57.556 56.400 0.017 0.000 0.821 89 E CB 0.067 29.769 29.700 0.003 0.000 0.750 89 E HN 0.608 nan 8.360 nan 0.000 0.477 90 Q N -0.781 119.011 119.800 -0.013 0.000 2.384 90 Q HA 0.187 4.527 4.340 -0.000 0.000 0.207 90 Q C 1.980 177.951 176.000 -0.048 0.000 0.904 90 Q CA 0.386 56.178 55.803 -0.018 0.000 0.933 90 Q CB 0.516 29.226 28.738 -0.047 0.000 1.077 90 Q HN 0.310 nan 8.270 nan 0.000 0.522 91 A N 0.335 123.102 122.820 -0.089 0.000 2.032 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 91 A C 1.204 178.465 177.584 -0.538 0.000 1.165 91 A CA 1.354 53.230 52.037 -0.269 0.000 0.645 91 A CB -0.290 18.556 19.000 -0.257 0.000 0.807 91 A HN 0.351 nan 8.150 nan 0.000 0.453 92 F N -1.531 118.334 119.950 -0.142 0.000 2.688 92 F HA 0.273 4.800 4.527 0.000 0.000 0.310 92 F C 0.955 176.808 175.800 0.087 0.000 1.098 92 F CA -0.485 57.417 58.000 -0.164 0.000 1.228 92 F CB 0.392 39.343 39.000 -0.082 0.000 1.042 92 F HN 0.018 nan 8.300 nan 0.000 0.557 93 R N 2.742 123.353 120.500 0.185 0.000 2.488 93 R HA 0.035 4.375 4.340 -0.000 0.000 0.306 93 R C -0.052 176.385 176.300 0.229 0.000 1.271 93 R CA -0.030 56.176 56.100 0.178 0.000 1.022 93 R CB -0.132 30.225 30.300 0.095 0.000 1.054 93 R HN 0.113 nan 8.270 nan 0.000 0.500 94 K N 4.183 124.753 120.400 0.283 0.000 2.550 94 K HA -0.136 4.184 4.320 -0.000 0.000 0.280 94 K C 0.459 177.092 176.600 0.056 0.000 0.987 94 K CA 0.822 57.202 56.287 0.154 0.000 1.048 94 K CB 0.425 32.961 32.500 0.059 0.000 0.879 94 K HN 0.658 nan 8.250 nan 0.000 0.491 95 R N 0.013 120.508 120.500 -0.008 0.000 3.084 95 R HA 0.840 5.180 4.340 -0.000 0.000 0.234 95 R C -0.212 176.056 176.300 -0.053 0.000 1.433 95 R CA -1.045 55.046 56.100 -0.015 0.000 1.053 95 R CB 1.082 31.381 30.300 -0.001 0.000 1.449 95 R HN 0.592 nan 8.270 nan 0.000 0.505 96 R N 0.000 120.475 120.500 -0.041 0.000 2.786 96 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 96 R CA 0.000 nan 56.100 nan 0.000 0.921 96 R CB 0.000 nan 30.300 nan 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535