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 2aiu_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDAEAGKKIF VQKCAQCHTV EKGGKHKTGP NLWGLFGRKT GQAPGFSYTD DATA SEQUENCE ANKNKGVIWS EETLMEYLEN PKKYIPGTKM IFAGIKKKSE REDLIKYLKQ DATA SEQUENCE ATSS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 2 G C 0.000 174.912 174.900 0.020 0.000 0.946 2 G CA 0.000 45.113 45.100 0.021 0.000 0.502 3 D N 1.286 121.703 120.400 0.028 0.000 2.461 3 D HA 0.577 5.212 4.640 -0.009 0.000 0.240 3 D C 1.167 177.494 176.300 0.046 0.000 1.094 3 D CA 0.157 54.174 54.000 0.028 0.000 0.868 3 D CB 1.428 42.241 40.800 0.021 0.000 1.062 3 D HN 0.519 nan 8.370 nan 0.000 0.530 4 A N 4.109 126.963 122.820 0.056 0.000 1.972 4 A HA -0.150 4.165 4.320 -0.009 0.000 0.219 4 A C 1.878 179.520 177.584 0.096 0.000 1.169 4 A CA 1.029 53.133 52.037 0.113 0.000 0.635 4 A CB -0.221 18.842 19.000 0.105 0.000 0.810 4 A HN 0.549 nan 8.150 nan 0.000 0.446 5 E N -0.055 120.171 120.200 0.044 0.000 2.072 5 E HA -0.112 4.233 4.350 -0.009 0.000 0.191 5 E C 2.371 178.958 176.600 -0.022 0.000 0.985 5 E CA 1.267 57.671 56.400 0.006 0.000 0.801 5 E CB -0.564 29.140 29.700 0.006 0.000 0.750 5 E HN 0.557 nan 8.360 nan 0.000 0.452 6 A N 0.781 123.600 122.820 -0.002 0.000 1.930 6 A HA -0.063 4.252 4.320 -0.009 0.000 0.217 6 A C 2.455 180.031 177.584 -0.014 0.000 1.175 6 A CA 1.826 53.859 52.037 -0.007 0.000 0.627 6 A CB -0.955 18.050 19.000 0.009 0.000 0.815 6 A HN 0.333 nan 8.150 nan 0.000 0.443 7 G N -0.196 108.612 108.800 0.014 0.000 2.422 7 G HA2 -0.281 3.673 3.960 -0.009 0.000 0.218 7 G HA3 -0.281 3.673 3.960 -0.009 0.000 0.218 7 G C 1.622 176.447 174.900 -0.125 0.000 1.146 7 G CA 1.213 46.340 45.100 0.046 0.000 0.769 7 G HN 0.599 nan 8.290 nan 0.000 0.547 8 K N 0.632 120.796 120.400 -0.393 0.000 2.063 8 K HA -0.118 4.197 4.320 -0.009 0.000 0.208 8 K C 2.412 178.806 176.600 -0.343 0.000 1.048 8 K CA 1.445 57.199 56.287 -0.888 0.000 0.928 8 K CB -0.176 31.933 32.500 -0.651 0.000 0.713 8 K HN 0.241 nan 8.250 nan 0.000 0.442 9 K N 0.301 120.601 120.400 -0.167 0.000 2.097 9 K HA -0.061 4.254 4.320 -0.009 0.000 0.205 9 K C 2.133 178.703 176.600 -0.049 0.000 1.050 9 K CA 1.345 57.583 56.287 -0.081 0.000 0.938 9 K CB -0.090 32.379 32.500 -0.052 0.000 0.718 9 K HN 0.184 nan 8.250 nan 0.000 0.442 10 I N 0.473 121.026 120.570 -0.028 0.000 2.226 10 I HA -0.268 3.897 4.170 -0.009 0.000 0.245 10 I C 2.222 178.341 176.117 0.003 0.000 1.100 10 I CA 1.040 62.342 61.300 0.004 0.000 1.374 10 I CB -0.228 37.795 38.000 0.038 0.000 1.057 10 I HN 0.065 nan 8.210 nan 0.000 0.413 11 F N 1.317 121.203 119.950 -0.106 0.000 2.095 11 F HA -0.215 4.306 4.527 -0.009 0.000 0.298 11 F C 2.323 178.083 175.800 -0.065 0.000 1.104 11 F CA 1.663 59.622 58.000 -0.068 0.000 1.232 11 F CB -0.432 38.538 39.000 -0.051 0.000 0.987 11 F HN -0.228 nan 8.300 nan 0.000 0.475 12 V N 0.595 120.425 119.914 -0.140 0.000 2.343 12 V HA -0.325 3.790 4.120 -0.009 0.000 0.247 12 V C 2.456 178.430 176.094 -0.201 0.000 1.051 12 V CA 2.297 64.485 62.300 -0.188 0.000 1.036 12 V CB -0.868 30.933 31.823 -0.036 0.000 0.654 12 V HN 0.499 nan 8.190 nan 0.000 0.451 13 Q N -0.151 119.571 119.800 -0.130 0.000 2.079 13 Q HA -0.196 4.139 4.340 -0.009 0.000 0.200 13 Q C 1.967 177.907 176.000 -0.101 0.000 0.974 13 Q CA 1.648 57.398 55.803 -0.088 0.000 0.840 13 Q CB 0.116 28.830 28.738 -0.040 0.000 0.898 13 Q HN 0.608 nan 8.270 nan 0.000 0.430 14 K N -2.046 118.264 120.400 -0.151 0.000 2.425 14 K HA 0.171 4.485 4.320 -0.009 0.000 0.201 14 K C 1.377 177.745 176.600 -0.386 0.000 1.128 14 K CA 0.206 56.399 56.287 -0.157 0.000 1.000 14 K CB 0.981 33.470 32.500 -0.018 0.000 0.961 14 K HN 0.192 nan 8.250 nan 0.000 0.555 15 C N -0.245 118.751 119.300 -0.507 0.000 2.937 15 C HA 0.310 4.765 4.460 -0.009 0.000 0.426 15 C C 2.527 177.166 174.990 -0.585 0.000 1.321 15 C CA -0.064 58.621 59.018 -0.555 0.000 2.082 15 C CB 0.160 27.587 27.740 -0.521 0.000 2.834 15 C HN 0.438 nan 8.230 nan 0.000 0.593 16 A N 2.209 124.479 122.820 -0.916 0.000 2.024 16 A HA -0.272 4.043 4.320 -0.009 0.000 0.220 16 A C 2.183 179.641 177.584 -0.211 0.000 1.164 16 A CA 2.070 53.763 52.037 -0.573 0.000 0.643 16 A CB -0.757 17.976 19.000 -0.447 0.000 0.806 16 A HN 0.855 nan 8.150 nan 0.000 0.451 17 Q N -1.565 118.117 119.800 -0.198 0.000 2.234 17 Q HA -0.163 4.171 4.340 -0.009 0.000 0.206 17 Q C 1.590 177.528 176.000 -0.103 0.000 0.980 17 Q CA 1.877 57.612 55.803 -0.112 0.000 0.869 17 Q CB -0.569 28.114 28.738 -0.092 0.000 0.912 17 Q HN 0.567 nan 8.270 nan 0.000 0.436 18 C N -0.370 118.839 119.300 -0.151 0.000 3.392 18 C HA 0.376 4.831 4.460 -0.009 0.000 0.301 18 C C 0.040 174.826 174.990 -0.340 0.000 1.354 18 C CA -0.586 58.292 59.018 -0.233 0.000 1.732 18 C CB -0.403 27.144 27.740 -0.321 0.000 2.269 18 C HN 0.474 nan 8.230 nan 0.000 0.673 19 H N 0.472 119.529 119.070 -0.021 0.000 2.851 19 H HA 0.434 4.987 4.556 -0.006 0.000 0.372 19 H C -0.436 175.033 175.328 0.236 0.000 1.158 19 H CA 0.235 56.335 56.048 0.086 0.000 1.159 19 H CB 2.089 31.930 29.762 0.131 0.000 1.757 19 H HN 0.227 nan 8.280 nan 0.000 0.546 20 T N -1.531 113.242 114.554 0.365 0.000 2.950 20 T HA 0.451 4.795 4.350 -0.009 0.000 0.288 20 T C 1.012 175.866 174.700 0.256 0.000 1.035 20 T CA -0.487 61.803 62.100 0.317 0.000 1.028 20 T CB 1.502 70.479 68.868 0.181 0.000 1.109 20 T HN 0.375 nan 8.240 nan 0.000 0.514 21 V N -2.566 117.430 119.914 0.137 0.000 3.497 21 V HA 0.312 4.427 4.120 -0.009 0.000 0.272 21 V C 0.761 176.946 176.094 0.153 0.000 1.474 21 V CA -0.157 62.171 62.300 0.046 0.000 1.025 21 V CB -0.365 31.308 31.823 -0.250 0.000 0.820 21 V HN 1.003 nan 8.190 nan 0.000 0.437 22 E N 2.318 122.585 120.200 0.110 0.000 2.392 22 E HA 0.125 4.470 4.350 -0.009 0.000 0.256 22 E C -0.243 176.316 176.600 -0.069 0.000 1.145 22 E CA -0.604 55.846 56.400 0.083 0.000 0.929 22 E CB 1.202 30.905 29.700 0.005 0.000 0.998 22 E HN 0.491 nan 8.360 nan 0.000 0.442 23 K N 0.134 120.238 120.400 -0.493 0.000 2.451 23 K HA 0.155 4.470 4.320 -0.009 0.000 0.280 23 K C 0.773 177.086 176.600 -0.479 0.000 1.020 23 K CA 1.048 56.700 56.287 -1.058 0.000 1.008 23 K CB -0.244 31.380 32.500 -1.459 0.000 0.917 23 K HN 0.786 nan 8.250 nan 0.000 0.478 24 G N 2.577 111.161 108.800 -0.359 0.000 2.184 24 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.264 24 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.264 24 G C 0.440 175.258 174.900 -0.135 0.000 0.975 24 G CA 0.031 45.005 45.100 -0.209 0.000 0.642 24 G HN 0.968 nan 8.290 nan 0.000 0.536 25 G N -0.039 108.701 108.800 -0.099 0.000 2.614 25 G HA2 0.448 4.402 3.960 -0.009 0.000 0.239 25 G HA3 0.448 4.402 3.960 -0.009 0.000 0.239 25 G C 0.318 175.176 174.900 -0.069 0.000 1.240 25 G CA 0.091 45.165 45.100 -0.043 0.000 0.842 25 G HN 0.562 nan 8.290 nan 0.000 0.584 26 K N 0.819 121.197 120.400 -0.036 0.000 2.295 26 K HA 0.139 4.454 4.320 -0.009 0.000 0.270 26 K C -0.114 176.497 176.600 0.018 0.000 1.011 26 K CA -0.364 55.895 56.287 -0.046 0.000 0.953 26 K CB 0.459 32.965 32.500 0.011 0.000 0.956 26 K HN 0.486 nan 8.250 nan 0.000 0.477 27 H N 2.258 121.385 119.070 0.096 0.000 2.629 27 H HA 0.210 4.760 4.556 -0.010 0.000 0.357 27 H C 0.224 175.612 175.328 0.099 0.000 1.121 27 H CA 0.248 56.373 56.048 0.129 0.000 1.406 27 H CB 1.041 30.953 29.762 0.250 0.000 1.456 27 H HN 0.504 nan 8.280 nan 0.000 0.579 28 K N 0.402 120.923 120.400 0.201 0.000 1.815 28 K HA 0.202 4.516 4.320 -0.009 0.000 0.292 28 K C 1.541 178.201 176.600 0.099 0.000 0.932 28 K CA -0.502 55.846 56.287 0.102 0.000 0.802 28 K CB 0.205 32.726 32.500 0.035 0.000 3.215 28 K HN 0.267 nan 8.250 nan 0.000 1.129 29 T N 0.784 115.344 114.554 0.010 0.000 2.720 29 T HA -0.059 4.286 4.350 -0.009 0.000 0.268 29 T C 0.851 175.570 174.700 0.031 0.000 1.037 29 T CA 1.478 63.590 62.100 0.020 0.000 1.144 29 T CB -0.239 68.609 68.868 -0.033 0.000 0.864 29 T HN 0.551 nan 8.240 nan 0.000 0.444 30 G N 1.608 110.261 108.800 -0.245 0.000 2.509 30 G HA2 0.575 4.529 3.960 -0.009 0.000 0.328 30 G HA3 0.575 4.529 3.960 -0.009 0.000 0.328 30 G C -2.925 171.597 174.900 -0.630 0.000 1.194 30 G CA -1.622 43.138 45.100 -0.566 0.000 0.967 30 G HN -0.004 nan 8.290 nan 0.000 0.488 31 P HA 0.031 nan 4.420 nan 0.000 0.275 31 P C -0.236 177.138 177.300 0.124 0.000 1.228 31 P CA -0.494 62.179 63.100 -0.712 0.000 0.786 31 P CB 0.983 32.048 31.700 -1.057 0.000 0.927 32 N N 2.876 121.836 118.700 0.433 0.000 2.454 32 N HA -0.023 4.712 4.740 -0.009 0.000 0.254 32 N C 0.384 176.040 175.510 0.243 0.000 1.228 32 N CA 0.093 53.320 53.050 0.295 0.000 0.900 32 N CB 0.345 38.939 38.487 0.179 0.000 1.089 32 N HN 0.370 nan 8.380 nan 0.000 0.449 33 L N 2.396 123.726 121.223 0.179 0.000 2.700 33 L HA 0.215 4.550 4.340 -0.009 0.000 0.234 33 L C 0.398 177.333 176.870 0.107 0.000 1.156 33 L CA -0.661 54.227 54.840 0.081 0.000 0.946 33 L CB -0.184 41.837 42.059 -0.062 0.000 1.216 33 L HN 0.546 nan 8.230 nan 0.000 0.493 34 W N 1.205 122.520 121.300 0.024 0.000 2.264 34 W HA 0.308 4.973 4.660 0.008 0.000 0.331 34 W C 1.393 177.942 176.519 0.050 0.000 1.364 34 W CA 1.623 58.977 57.345 0.015 0.000 1.253 34 W CB 0.659 30.122 29.460 0.004 0.000 1.215 34 W HN 0.260 nan 8.180 nan 0.000 0.561 35 G N 3.983 112.379 108.800 -0.673 0.000 2.176 35 G HA2 -0.398 3.557 3.960 -0.009 0.000 0.253 35 G HA3 -0.398 3.557 3.960 -0.009 0.000 0.253 35 G C 0.677 175.491 174.900 -0.144 0.000 0.979 35 G CA 0.198 45.018 45.100 -0.467 0.000 0.641 35 G HN 0.762 nan 8.290 nan 0.000 0.530 36 L N -0.145 121.027 121.223 -0.085 0.000 2.043 36 L HA 0.286 4.621 4.340 -0.009 0.000 0.212 36 L C 1.439 178.289 176.870 -0.034 0.000 1.075 36 L CA 1.553 56.361 54.840 -0.052 0.000 0.752 36 L CB -0.335 41.613 42.059 -0.184 0.000 0.891 36 L HN 0.214 nan 8.230 nan 0.000 0.432 37 F N 0.414 120.295 119.950 -0.116 0.000 2.484 37 F HA 0.417 4.933 4.527 -0.018 0.000 0.360 37 F C 1.622 177.401 175.800 -0.036 0.000 1.101 37 F CA 0.396 58.363 58.000 -0.055 0.000 1.251 37 F CB 0.299 39.235 39.000 -0.106 0.000 1.132 37 F HN 0.191 nan 8.300 nan 0.000 0.570 38 G N 2.233 111.112 108.800 0.131 0.000 2.162 38 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.260 38 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.260 38 G C 0.273 175.193 174.900 0.033 0.000 0.976 38 G CA 0.061 45.205 45.100 0.073 0.000 0.655 38 G HN 0.709 nan 8.290 nan 0.000 0.533 39 R N 0.330 120.855 120.500 0.042 0.000 2.664 39 R HA 0.575 4.910 4.340 -0.009 0.000 0.286 39 R C 0.407 176.688 176.300 -0.032 0.000 0.967 39 R CA -0.873 55.240 56.100 0.022 0.000 0.933 39 R CB 0.771 31.104 30.300 0.054 0.000 1.146 39 R HN 0.166 nan 8.270 nan 0.000 0.468 40 K N 1.150 121.495 120.400 -0.090 0.000 2.319 40 K HA 0.042 4.357 4.320 -0.009 0.000 0.265 40 K C 0.008 176.455 176.600 -0.254 0.000 1.000 40 K CA 0.197 56.359 56.287 -0.209 0.000 0.943 40 K CB 0.591 32.991 32.500 -0.167 0.000 0.950 40 K HN 0.706 nan 8.250 nan 0.000 0.485 41 T N -1.385 112.880 114.554 -0.482 0.000 2.937 41 T HA 0.174 4.519 4.350 -0.009 0.000 0.316 41 T C 0.980 175.492 174.700 -0.314 0.000 1.079 41 T CA -0.020 61.827 62.100 -0.421 0.000 1.131 41 T CB 0.576 69.099 68.868 -0.575 0.000 1.000 41 T HN 0.831 nan 8.240 nan 0.000 0.549 42 G N 2.062 110.603 108.800 -0.432 0.000 2.272 42 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.280 42 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.280 42 G C 0.168 174.671 174.900 -0.662 0.000 1.067 42 G CA 0.466 44.874 45.100 -1.154 0.000 0.902 42 G HN 0.884 nan 8.290 nan 0.000 0.500 43 Q N -1.053 118.630 119.800 -0.195 0.000 2.118 43 Q HA 0.516 4.851 4.340 -0.009 0.000 0.219 43 Q C 1.202 177.352 176.000 0.249 0.000 0.794 43 Q CA 0.193 56.037 55.803 0.069 0.000 1.035 43 Q CB 1.114 29.869 28.738 0.028 0.000 1.177 43 Q HN 0.884 nan 8.270 nan 0.000 0.478 44 A N 2.573 125.649 122.820 0.428 0.000 2.520 44 A HA 0.274 4.588 4.320 -0.009 0.000 0.245 44 A C -2.261 175.564 177.584 0.402 0.000 1.072 44 A CA -0.795 51.485 52.037 0.405 0.000 0.761 44 A CB -0.197 19.047 19.000 0.406 0.000 1.004 44 A HN -0.028 nan 8.150 nan 0.000 0.499 45 P HA 0.295 nan 4.420 nan 0.000 0.267 45 P C 1.025 178.556 177.300 0.385 0.000 1.205 45 P CA 1.589 64.867 63.100 0.296 0.000 0.765 45 P CB 0.747 32.582 31.700 0.226 0.000 0.828 46 G N 1.813 110.781 108.800 0.280 0.000 2.168 46 G HA2 -0.284 3.670 3.960 -0.009 0.000 0.263 46 G HA3 -0.284 3.670 3.960 -0.009 0.000 0.263 46 G C -0.138 174.856 174.900 0.156 0.000 0.977 46 G CA -0.314 44.937 45.100 0.252 0.000 0.659 46 G HN 0.518 nan 8.290 nan 0.000 0.533 47 F N 1.889 121.749 119.950 -0.149 0.000 2.421 47 F HA 0.677 5.199 4.527 -0.007 0.000 0.337 47 F C 0.459 176.075 175.800 -0.306 0.000 1.105 47 F CA -0.753 56.938 58.000 -0.515 0.000 1.049 47 F CB 1.874 40.289 39.000 -0.974 0.000 1.139 47 F HN -0.028 nan 8.300 nan 0.000 0.479 48 S N 5.783 120.855 115.700 -1.047 0.000 2.473 48 S HA 0.279 4.743 4.470 -0.009 0.000 0.312 48 S C -0.866 173.420 174.600 -0.523 0.000 1.087 48 S CA -0.240 57.617 58.200 -0.571 0.000 1.077 48 S CB -0.479 62.446 63.200 -0.459 0.000 1.065 48 S HN 0.489 nan 8.310 nan 0.000 0.510 49 Y N 1.668 121.970 120.300 0.003 0.000 2.326 49 Y HA 0.310 4.859 4.550 -0.002 0.000 0.324 49 Y C 1.717 177.669 175.900 0.087 0.000 1.291 49 Y CA -0.723 57.490 58.100 0.190 0.000 1.348 49 Y CB 0.460 39.057 38.460 0.229 0.000 1.294 49 Y HN 0.476 nan 8.280 nan 0.000 0.525 50 T N -2.311 112.433 114.554 0.316 0.000 2.860 50 T HA 0.041 4.386 4.350 -0.009 0.000 0.299 50 T C 0.580 175.367 174.700 0.145 0.000 1.045 50 T CA -0.679 61.528 62.100 0.178 0.000 1.071 50 T CB 0.683 69.648 68.868 0.162 0.000 0.985 50 T HN 0.540 nan 8.240 nan 0.000 0.537 51 D N 1.097 121.548 120.400 0.084 0.000 2.149 51 D HA -0.086 4.549 4.640 -0.009 0.000 0.198 51 D C 2.325 178.643 176.300 0.031 0.000 0.990 51 D CA 1.592 55.621 54.000 0.048 0.000 0.839 51 D CB -0.719 40.097 40.800 0.027 0.000 0.948 51 D HN 0.751 nan 8.370 nan 0.000 0.460 52 A N 0.902 123.751 122.820 0.047 0.000 1.883 52 A HA -0.250 4.065 4.320 -0.009 0.000 0.217 52 A C 2.042 179.634 177.584 0.013 0.000 1.186 52 A CA 1.898 53.951 52.037 0.028 0.000 0.624 52 A CB -1.006 18.027 19.000 0.056 0.000 0.822 52 A HN 0.310 nan 8.150 nan 0.000 0.444 53 N N -0.965 117.778 118.700 0.071 0.000 2.188 53 N HA -0.138 4.597 4.740 -0.009 0.000 0.184 53 N C 1.742 177.178 175.510 -0.122 0.000 1.018 53 N CA 1.224 54.296 53.050 0.037 0.000 0.858 53 N CB -0.108 38.513 38.487 0.223 0.000 0.989 53 N HN 0.488 nan 8.380 nan 0.000 0.426 54 K N -0.031 120.314 120.400 -0.092 0.000 2.148 54 K HA 0.010 4.325 4.320 -0.009 0.000 0.204 54 K C 0.834 177.351 176.600 -0.139 0.000 1.050 54 K CA 0.845 57.042 56.287 -0.150 0.000 0.942 54 K CB 0.138 32.606 32.500 -0.052 0.000 0.724 54 K HN 0.239 nan 8.250 nan 0.000 0.446 55 N N 0.716 119.353 118.700 -0.106 0.000 2.353 55 N HA -0.053 4.682 4.740 -0.009 0.000 0.185 55 N C 1.234 176.651 175.510 -0.155 0.000 1.098 55 N CA 0.441 53.424 53.050 -0.112 0.000 0.872 55 N CB 0.366 38.809 38.487 -0.073 0.000 0.970 55 N HN 0.022 nan 8.380 nan 0.000 0.467 56 K N 1.090 121.371 120.400 -0.199 0.000 2.044 56 K HA -0.140 4.175 4.320 -0.009 0.000 0.210 56 K C 1.236 177.661 176.600 -0.291 0.000 1.049 56 K CA 2.033 58.155 56.287 -0.275 0.000 0.927 56 K CB -0.580 31.700 32.500 -0.366 0.000 0.713 56 K HN 0.223 nan 8.250 nan 0.000 0.443 57 G N -1.094 107.527 108.800 -0.298 0.000 2.195 57 G HA2 -0.251 3.704 3.960 -0.009 0.000 0.246 57 G HA3 -0.251 3.704 3.960 -0.009 0.000 0.246 57 G C 0.232 174.962 174.900 -0.282 0.000 0.984 57 G CA 0.363 45.311 45.100 -0.253 0.000 0.633 57 G HN 0.711 nan 8.290 nan 0.000 0.525 58 V N -0.808 118.874 119.914 -0.386 0.000 3.170 58 V HA 0.778 4.893 4.120 -0.009 0.000 0.309 58 V C 0.992 176.820 176.094 -0.443 0.000 1.071 58 V CA -1.226 60.857 62.300 -0.362 0.000 1.063 58 V CB 1.452 33.069 31.823 -0.343 0.000 1.123 58 V HN 0.322 nan 8.190 nan 0.000 0.464 59 I N 1.161 121.551 120.570 -0.301 0.000 2.331 59 I HA 0.305 4.470 4.170 -0.009 0.000 0.292 59 I C -0.359 175.643 176.117 -0.192 0.000 0.998 59 I CA -0.153 61.006 61.300 -0.236 0.000 1.267 59 I CB 1.143 39.081 38.000 -0.104 0.000 1.386 59 I HN 0.718 nan 8.210 nan 0.000 0.476 60 W N 6.269 127.480 121.300 -0.147 0.000 2.253 60 W HA 0.314 4.969 4.660 -0.007 0.000 0.322 60 W C 0.715 177.072 176.519 -0.270 0.000 1.342 60 W CA 0.152 57.352 57.345 -0.240 0.000 1.218 60 W CB 0.840 30.091 29.460 -0.348 0.000 1.205 60 W HN 0.600 nan 8.180 nan 0.000 0.551 61 S N 0.038 115.771 115.700 0.054 0.000 2.683 61 S HA 0.211 4.676 4.470 -0.009 0.000 0.269 61 S C 0.430 175.070 174.600 0.066 0.000 1.165 61 S CA -0.954 57.272 58.200 0.043 0.000 0.840 61 S CB 1.350 64.615 63.200 0.108 0.000 1.169 61 S HN 0.574 nan 8.310 nan 0.000 0.490 62 E N 0.969 121.284 120.200 0.191 0.000 2.049 62 E HA -0.257 4.088 4.350 -0.009 0.000 0.198 62 E C 1.811 178.467 176.600 0.093 0.000 1.007 62 E CA 1.789 58.288 56.400 0.164 0.000 0.809 62 E CB -0.253 29.539 29.700 0.152 0.000 0.749 62 E HN 0.775 nan 8.360 nan 0.000 0.450 63 E N 0.381 120.630 120.200 0.082 0.000 2.058 63 E HA -0.211 4.134 4.350 -0.009 0.000 0.194 63 E C 2.154 178.787 176.600 0.056 0.000 0.997 63 E CA 2.150 58.586 56.400 0.060 0.000 0.801 63 E CB -0.056 29.677 29.700 0.055 0.000 0.746 63 E HN 0.349 nan 8.360 nan 0.000 0.450 64 T N -0.640 113.972 114.554 0.096 0.000 2.904 64 T HA -0.063 4.282 4.350 -0.009 0.000 0.267 64 T C 2.096 176.895 174.700 0.164 0.000 1.059 64 T CA 0.907 63.084 62.100 0.129 0.000 1.137 64 T CB -0.353 68.632 68.868 0.194 0.000 0.879 64 T HN 0.143 nan 8.240 nan 0.000 0.467 65 L N -0.304 121.020 121.223 0.170 0.000 2.141 65 L HA 0.029 4.364 4.340 -0.009 0.000 0.209 65 L C 2.991 179.868 176.870 0.013 0.000 1.094 65 L CA 0.813 55.674 54.840 0.035 0.000 0.763 65 L CB -0.547 41.431 42.059 -0.135 0.000 0.908 65 L HN 0.204 nan 8.230 nan 0.000 0.437 66 M N -0.526 119.080 119.600 0.010 0.000 2.117 66 M HA -0.242 4.233 4.480 -0.009 0.000 0.262 66 M C 2.156 178.430 176.300 -0.044 0.000 1.065 66 M CA 1.694 56.992 55.300 -0.003 0.000 1.114 66 M CB -0.855 31.752 32.600 0.013 0.000 1.361 66 M HN 0.304 nan 8.290 nan 0.000 0.408 67 E N -0.781 119.355 120.200 -0.107 0.000 2.046 67 E HA -0.217 4.128 4.350 -0.009 0.000 0.190 67 E C 2.061 178.509 176.600 -0.254 0.000 0.982 67 E CA 0.873 57.158 56.400 -0.191 0.000 0.800 67 E CB -0.184 29.348 29.700 -0.281 0.000 0.756 67 E HN 0.395 nan 8.360 nan 0.000 0.449 68 Y N 1.452 121.419 120.300 -0.555 0.000 2.097 68 Y HA -0.216 4.333 4.550 -0.003 0.000 0.282 68 Y C 1.872 177.744 175.900 -0.048 0.000 1.152 68 Y CA 1.766 59.693 58.100 -0.289 0.000 1.136 68 Y CB -0.416 38.028 38.460 -0.026 0.000 0.975 68 Y HN 0.047 nan 8.280 nan 0.000 0.498 69 L N 0.346 121.475 121.223 -0.156 0.000 2.353 69 L HA -0.152 4.183 4.340 -0.009 0.000 0.220 69 L C 2.526 179.340 176.870 -0.095 0.000 1.133 69 L CA 1.319 56.049 54.840 -0.183 0.000 0.798 69 L CB -0.549 41.476 42.059 -0.057 0.000 0.922 69 L HN 0.308 nan 8.230 nan 0.000 0.445 70 E N 1.159 121.312 120.200 -0.078 0.000 2.152 70 E HA -0.145 4.199 4.350 -0.009 0.000 0.192 70 E C 0.313 176.872 176.600 -0.069 0.000 0.983 70 E CA 0.762 57.131 56.400 -0.052 0.000 0.818 70 E CB 0.290 29.971 29.700 -0.031 0.000 0.758 70 E HN 0.533 nan 8.360 nan 0.000 0.467 71 N N -0.811 117.846 118.700 -0.072 0.000 2.969 71 N HA 0.114 4.848 4.740 -0.009 0.000 0.230 71 N C -2.503 172.994 175.510 -0.022 0.000 1.397 71 N CA -0.915 52.104 53.050 -0.051 0.000 0.762 71 N CB 1.382 39.868 38.487 -0.002 0.000 1.495 71 N HN -0.247 nan 8.380 nan 0.000 0.583 72 P HA -0.253 nan 4.420 nan 0.000 0.215 72 P C 0.985 178.406 177.300 0.203 0.000 1.163 72 P CA 1.672 64.692 63.100 -0.133 0.000 0.894 72 P CB 0.149 31.729 31.700 -0.200 0.000 0.791 73 K N 0.026 120.506 120.400 0.134 0.000 2.288 73 K HA -0.102 4.213 4.320 -0.009 0.000 0.201 73 K C 2.078 178.770 176.600 0.154 0.000 1.048 73 K CA 1.166 57.547 56.287 0.156 0.000 0.956 73 K CB -0.381 32.179 32.500 0.099 0.000 0.746 73 K HN 0.025 nan 8.250 nan 0.000 0.461 74 K N 0.197 120.686 120.400 0.149 0.000 2.062 74 K HA -0.180 4.135 4.320 -0.009 0.000 0.205 74 K C 1.915 178.650 176.600 0.224 0.000 1.051 74 K CA 1.058 57.434 56.287 0.148 0.000 0.941 74 K CB -0.210 32.363 32.500 0.122 0.000 0.719 74 K HN 0.185 nan 8.250 nan 0.000 0.440 75 Y N 0.747 121.144 120.300 0.162 0.000 2.263 75 Y HA 0.072 4.607 4.550 -0.026 0.000 0.292 75 Y C 0.516 176.528 175.900 0.187 0.000 1.130 75 Y CA 1.010 59.233 58.100 0.206 0.000 1.179 75 Y CB 0.471 39.157 38.460 0.375 0.000 0.998 75 Y HN -0.060 nan 8.280 nan 0.000 0.532 76 I N 2.204 122.963 120.570 0.314 0.000 2.750 76 I HA 0.254 4.419 4.170 -0.009 0.000 0.279 76 I C -2.618 173.591 176.117 0.153 0.000 1.206 76 I CA -2.040 59.362 61.300 0.171 0.000 1.101 76 I CB 1.005 39.163 38.000 0.264 0.000 1.431 76 I HN -0.112 nan 8.210 nan 0.000 0.551 77 P HA 0.102 nan 4.420 nan 0.000 0.264 77 P C 1.020 178.364 177.300 0.073 0.000 1.193 77 P CA 0.813 63.959 63.100 0.076 0.000 0.763 77 P CB 0.723 32.449 31.700 0.044 0.000 0.810 78 G N 1.247 110.096 108.800 0.082 0.000 2.175 78 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.244 78 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.244 78 G C 0.501 175.467 174.900 0.111 0.000 0.982 78 G CA 0.160 45.308 45.100 0.080 0.000 0.641 78 G HN 0.781 nan 8.290 nan 0.000 0.527 79 T N 0.478 115.121 114.554 0.148 0.000 2.903 79 T HA 0.412 4.757 4.350 -0.009 0.000 0.314 79 T C 1.640 176.445 174.700 0.176 0.000 1.078 79 T CA 1.105 63.323 62.100 0.198 0.000 1.114 79 T CB 0.454 69.490 68.868 0.280 0.000 0.987 79 T HN 0.634 nan 8.240 nan 0.000 0.548 80 K N 3.645 124.161 120.400 0.194 0.000 2.372 80 K HA 0.228 4.543 4.320 -0.009 0.000 0.200 80 K C 0.728 177.430 176.600 0.170 0.000 1.022 80 K CA -0.284 56.098 56.287 0.160 0.000 1.125 80 K CB 0.057 32.642 32.500 0.142 0.000 0.855 80 K HN 0.560 nan 8.250 nan 0.000 0.524 81 M N 2.775 122.504 119.600 0.216 0.000 2.193 81 M HA 0.183 4.657 4.480 -0.009 0.000 0.342 81 M C -1.049 175.371 176.300 0.199 0.000 1.413 81 M CA -0.496 54.935 55.300 0.217 0.000 1.191 81 M CB 0.418 33.202 32.600 0.306 0.000 1.633 81 M HN -0.005 nan 8.290 nan 0.000 0.458 82 I N 7.461 128.130 120.570 0.165 0.000 2.276 82 I HA 0.321 4.486 4.170 -0.009 0.000 0.290 82 I C -1.018 175.228 176.117 0.215 0.000 1.109 82 I CA -0.113 61.274 61.300 0.146 0.000 1.229 82 I CB -0.860 37.199 38.000 0.098 0.000 1.452 82 I HN 0.660 nan 8.210 nan 0.000 0.497 83 F N 4.323 124.278 119.950 0.007 0.000 2.622 83 F HA 0.576 5.097 4.527 -0.011 0.000 0.318 83 F C 0.677 176.455 175.800 -0.037 0.000 1.135 83 F CA -0.719 57.271 58.000 -0.017 0.000 1.015 83 F CB 1.731 40.718 39.000 -0.021 0.000 1.275 83 F HN 0.347 nan 8.300 nan 0.000 0.457 84 A N 3.693 126.030 122.820 -0.805 0.000 1.972 84 A HA 0.436 4.751 4.320 -0.009 0.000 0.219 84 A C 1.322 178.556 177.584 -0.584 0.000 1.169 84 A CA 1.542 53.223 52.037 -0.593 0.000 0.635 84 A CB -1.294 17.414 19.000 -0.486 0.000 0.810 84 A HN 2.252 nan 8.150 nan 0.000 0.446 85 G N -2.266 105.930 108.800 -1.007 0.000 2.479 85 G HA2 0.077 4.032 3.960 -0.009 0.000 0.686 85 G HA3 0.077 4.032 3.960 -0.009 0.000 0.686 85 G C -0.731 174.036 174.900 -0.221 0.000 1.295 85 G CA -0.404 44.494 45.100 -0.337 0.000 0.922 85 G HN 0.589 nan 8.290 nan 0.000 0.582 86 I N 1.433 122.001 120.570 -0.003 0.000 2.382 86 I HA 0.302 4.467 4.170 -0.009 0.000 0.285 86 I C 1.451 177.563 176.117 -0.009 0.000 1.007 86 I CA -0.708 60.607 61.300 0.025 0.000 1.142 86 I CB 1.712 39.772 38.000 0.100 0.000 1.289 86 I HN 0.786 nan 8.210 nan 0.000 0.453 87 K N 4.984 125.368 120.400 -0.028 0.000 2.026 87 K HA -0.040 4.274 4.320 -0.009 0.000 0.208 87 K C 0.658 177.253 176.600 -0.007 0.000 1.048 87 K CA 1.078 57.350 56.287 -0.024 0.000 0.929 87 K CB 0.279 32.761 32.500 -0.030 0.000 0.713 87 K HN 0.324 nan 8.250 nan 0.000 0.439 88 K N 2.297 122.697 120.400 0.001 0.000 2.436 88 K HA -0.060 4.255 4.320 -0.009 0.000 0.282 88 K C 0.773 177.380 176.600 0.013 0.000 1.044 88 K CA 0.385 56.676 56.287 0.007 0.000 1.028 88 K CB 1.360 33.866 32.500 0.010 0.000 0.919 88 K HN 0.191 nan 8.250 nan 0.000 0.474 89 K N 2.236 122.643 120.400 0.011 0.000 2.026 89 K HA -0.194 4.121 4.320 -0.009 0.000 0.208 89 K C 1.714 178.326 176.600 0.020 0.000 1.048 89 K CA 2.026 58.321 56.287 0.015 0.000 0.929 89 K CB 0.072 32.580 32.500 0.013 0.000 0.713 89 K HN 0.614 nan 8.250 nan 0.000 0.439 90 S N 0.560 116.271 115.700 0.018 0.000 2.359 90 S HA -0.239 4.225 4.470 -0.009 0.000 0.224 90 S C 2.014 176.630 174.600 0.027 0.000 1.035 90 S CA 1.595 59.808 58.200 0.021 0.000 1.018 90 S CB -0.452 62.758 63.200 0.016 0.000 0.876 90 S HN 0.512 nan 8.310 nan 0.000 0.448 91 E N 1.355 121.572 120.200 0.028 0.000 2.077 91 E HA -0.141 4.203 4.350 -0.009 0.000 0.193 91 E C 2.410 179.039 176.600 0.047 0.000 0.989 91 E CA 0.801 57.222 56.400 0.036 0.000 0.800 91 E CB -0.060 29.661 29.700 0.035 0.000 0.746 91 E HN 0.533 nan 8.360 nan 0.000 0.452 92 R N 0.272 120.798 120.500 0.043 0.000 2.081 92 R HA -0.122 4.212 4.340 -0.009 0.000 0.235 92 R C 2.351 178.684 176.300 0.055 0.000 1.131 92 R CA 1.631 57.759 56.100 0.047 0.000 0.960 92 R CB -0.141 30.178 30.300 0.032 0.000 0.856 92 R HN 0.271 nan 8.270 nan 0.000 0.436 93 E N 0.406 120.634 120.200 0.047 0.000 2.051 93 E HA -0.189 4.156 4.350 -0.009 0.000 0.192 93 E C 1.528 178.164 176.600 0.059 0.000 0.991 93 E CA 1.371 57.801 56.400 0.050 0.000 0.799 93 E CB -0.017 29.706 29.700 0.038 0.000 0.748 93 E HN 0.298 nan 8.360 nan 0.000 0.449 94 D N 0.650 121.083 120.400 0.056 0.000 2.097 94 D HA -0.148 4.487 4.640 -0.009 0.000 0.195 94 D C 1.987 178.348 176.300 0.103 0.000 0.989 94 D CA 0.598 54.637 54.000 0.065 0.000 0.827 94 D CB -0.341 40.488 40.800 0.050 0.000 0.966 94 D HN 0.054 nan 8.370 nan 0.000 0.456 95 L N 0.917 122.206 121.223 0.109 0.000 2.012 95 L HA -0.122 4.212 4.340 -0.009 0.000 0.210 95 L C 2.121 179.097 176.870 0.177 0.000 1.073 95 L CA 1.436 56.373 54.840 0.162 0.000 0.748 95 L CB -0.583 41.556 42.059 0.133 0.000 0.891 95 L HN -0.001 nan 8.230 nan 0.000 0.431 96 I N -0.592 120.056 120.570 0.131 0.000 2.286 96 I HA -0.299 3.865 4.170 -0.009 0.000 0.248 96 I C 2.493 178.679 176.117 0.116 0.000 1.115 96 I CA 1.388 62.784 61.300 0.161 0.000 1.392 96 I CB -0.312 37.781 38.000 0.154 0.000 1.065 96 I HN 0.282 nan 8.210 nan 0.000 0.418 97 K N 0.752 121.193 120.400 0.069 0.000 2.032 97 K HA -0.280 4.035 4.320 -0.009 0.000 0.209 97 K C 2.231 178.808 176.600 -0.037 0.000 1.048 97 K CA 1.806 58.092 56.287 -0.001 0.000 0.927 97 K CB -0.563 31.953 32.500 0.028 0.000 0.712 97 K HN 0.294 nan 8.250 nan 0.000 0.441 98 Y N 0.880 121.150 120.300 -0.051 0.000 2.145 98 Y HA -0.129 4.418 4.550 -0.006 0.000 0.286 98 Y C 1.569 177.395 175.900 -0.123 0.000 1.145 98 Y CA 1.725 59.778 58.100 -0.078 0.000 1.148 98 Y CB -0.319 38.114 38.460 -0.047 0.000 0.981 98 Y HN 0.031 nan 8.280 nan 0.000 0.507 99 L N 0.468 121.522 121.223 -0.282 0.000 2.042 99 L HA -0.262 4.072 4.340 -0.009 0.000 0.210 99 L C 2.645 179.311 176.870 -0.340 0.000 1.076 99 L CA 2.055 56.714 54.840 -0.301 0.000 0.749 99 L CB -0.645 41.453 42.059 0.064 0.000 0.893 99 L HN 0.199 nan 8.230 nan 0.000 0.432 100 K N 0.137 120.222 120.400 -0.525 0.000 2.057 100 K HA -0.273 4.042 4.320 -0.009 0.000 0.207 100 K C 2.211 178.420 176.600 -0.653 0.000 1.049 100 K CA 1.745 57.352 56.287 -1.134 0.000 0.931 100 K CB -0.063 31.772 32.500 -1.108 0.000 0.714 100 K HN 0.305 nan 8.250 nan 0.000 0.440 101 Q N -0.037 119.479 119.800 -0.474 0.000 2.016 101 Q HA -0.147 4.188 4.340 -0.009 0.000 0.200 101 Q C 1.917 177.708 176.000 -0.348 0.000 0.978 101 Q CA 1.646 57.241 55.803 -0.347 0.000 0.833 101 Q CB -0.253 28.336 28.738 -0.248 0.000 0.895 101 Q HN 0.395 nan 8.270 nan 0.000 0.427 102 A N 0.390 122.891 122.820 -0.532 0.000 1.969 102 A HA -0.125 4.190 4.320 -0.009 0.000 0.218 102 A C 2.114 179.574 177.584 -0.207 0.000 1.169 102 A CA 1.803 53.584 52.037 -0.427 0.000 0.635 102 A CB -0.741 17.778 19.000 -0.800 0.000 0.810 102 A HN 0.667 nan 8.150 nan 0.000 0.445 103 T N -4.273 110.098 114.554 -0.304 0.000 3.107 103 T HA 0.167 4.512 4.350 -0.009 0.000 0.249 103 T C 1.125 175.365 174.700 -0.767 0.000 1.096 103 T CA 0.995 62.884 62.100 -0.352 0.000 1.012 103 T CB 0.121 68.849 68.868 -0.234 0.000 0.977 103 T HN 0.187 nan 8.240 nan 0.000 0.527 104 S N 1.076 116.497 115.700 -0.466 0.000 2.559 104 S HA 0.381 4.846 4.470 -0.009 0.000 0.226 104 S C 0.542 175.079 174.600 -0.104 0.000 1.000 104 S CA -0.311 57.621 58.200 -0.447 0.000 0.948 104 S CB 0.339 63.322 63.200 -0.361 0.000 0.870 104 S HN 0.771 nan 8.310 nan 0.000 0.497 105 S N 0.000 115.786 115.700 0.143 0.000 2.498 105 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 105 S CA 0.000 58.342 58.200 0.237 0.000 1.107 105 S CB 0.000 63.237 63.200 0.062 0.000 0.593 105 S HN 0.000 nan 8.310 nan 0.000 0.517