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 1b0y_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAPANAVAAD NATAIALKYN QDATKSERVA AARPGLPPEE QQCANCQFMQ DATA SEQUENCE ADAAGATDEW KGCQLFPGKL INVNGWCASW TLKAG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.234 58.200 0.057 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 A N 2.771 125.564 122.820 -0.046 0.000 2.388 2 A HA 0.688 5.002 4.320 -0.010 0.000 0.257 2 A C -2.254 175.066 177.584 -0.440 0.000 1.095 2 A CA -0.932 50.909 52.037 -0.327 0.000 0.791 2 A CB -0.597 18.219 19.000 -0.306 0.000 1.029 2 A HN 0.476 nan 8.150 nan 0.000 0.489 3 P HA 0.269 nan 4.420 nan 0.000 0.272 3 P C 0.606 177.699 177.300 -0.345 0.000 1.223 3 P CA 0.194 63.036 63.100 -0.430 0.000 0.784 3 P CB 1.102 32.544 31.700 -0.429 0.000 0.923 4 A N 2.675 125.370 122.820 -0.208 0.000 2.067 4 A HA -0.149 4.165 4.320 -0.010 0.000 0.219 4 A C 1.338 178.832 177.584 -0.150 0.000 1.158 4 A CA 1.237 53.180 52.037 -0.155 0.000 0.661 4 A CB -0.949 17.991 19.000 -0.100 0.000 0.801 4 A HN 0.725 nan 8.150 nan 0.000 0.452 5 N N 0.118 118.721 118.700 -0.162 0.000 2.279 5 N HA 0.337 5.071 4.740 -0.010 0.000 0.226 5 N C 0.176 175.583 175.510 -0.171 0.000 1.126 5 N CA 0.428 53.399 53.050 -0.131 0.000 0.846 5 N CB -0.451 37.985 38.487 -0.085 0.000 1.050 5 N HN 0.270 nan 8.380 nan 0.000 0.502 6 A N 0.508 123.159 122.820 -0.283 0.000 2.498 6 A HA 0.275 4.589 4.320 -0.010 0.000 0.239 6 A C 0.396 177.884 177.584 -0.161 0.000 1.068 6 A CA -0.391 51.464 52.037 -0.304 0.000 0.766 6 A CB 0.275 18.905 19.000 -0.616 0.000 1.003 6 A HN 0.152 nan 8.150 nan 0.000 0.497 7 V N 2.430 122.245 119.914 -0.165 0.000 2.540 7 V HA 0.277 4.391 4.120 -0.010 0.000 0.297 7 V C 1.095 177.164 176.094 -0.041 0.000 1.024 7 V CA 0.532 62.685 62.300 -0.246 0.000 1.105 7 V CB 0.007 31.351 31.823 -0.799 0.000 0.938 7 V HN 1.068 nan 8.190 nan 0.000 0.482 8 A N 4.660 127.474 122.820 -0.011 0.000 2.316 8 A HA 0.679 4.993 4.320 -0.010 0.000 0.284 8 A C 1.381 179.037 177.584 0.119 0.000 1.115 8 A CA 0.114 52.185 52.037 0.058 0.000 0.812 8 A CB 0.861 19.879 19.000 0.030 0.000 1.064 8 A HN 1.227 nan 8.150 nan 0.000 0.489 9 A N 1.055 123.958 122.820 0.139 0.000 2.070 9 A HA -0.063 4.251 4.320 -0.010 0.000 0.220 9 A C 1.148 178.810 177.584 0.131 0.000 1.159 9 A CA 1.818 53.950 52.037 0.159 0.000 0.656 9 A CB -0.379 18.685 19.000 0.107 0.000 0.800 9 A HN 0.843 nan 8.150 nan 0.000 0.453 10 D N -1.293 119.165 120.400 0.095 0.000 2.363 10 D HA 0.017 4.651 4.640 -0.010 0.000 0.214 10 D C 0.093 176.440 176.300 0.077 0.000 1.093 10 D CA -0.445 53.602 54.000 0.078 0.000 0.837 10 D CB -0.936 39.897 40.800 0.055 0.000 0.948 10 D HN 0.293 nan 8.370 nan 0.000 0.507 11 N N 0.511 119.266 118.700 0.092 0.000 2.458 11 N HA 0.106 4.840 4.740 -0.010 0.000 0.258 11 N C 1.136 176.708 175.510 0.105 0.000 1.219 11 N CA 0.328 53.433 53.050 0.091 0.000 0.902 11 N CB 1.322 39.872 38.487 0.104 0.000 1.076 11 N HN 0.161 nan 8.380 nan 0.000 0.455 12 A N 2.986 125.851 122.820 0.075 0.000 1.940 12 A HA -0.161 4.153 4.320 -0.010 0.000 0.219 12 A C 2.053 179.676 177.584 0.066 0.000 1.176 12 A CA 1.803 53.875 52.037 0.059 0.000 0.631 12 A CB -0.596 18.423 19.000 0.031 0.000 0.814 12 A HN 0.769 nan 8.150 nan 0.000 0.446 13 T N 0.234 114.833 114.554 0.076 0.000 2.777 13 T HA 0.036 4.380 4.350 -0.010 0.000 0.266 13 T C 2.250 177.041 174.700 0.152 0.000 1.040 13 T CA 1.428 63.544 62.100 0.027 0.000 1.141 13 T CB -0.485 68.331 68.868 -0.088 0.000 0.868 13 T HN 0.611 nan 8.240 nan 0.000 0.444 14 A N 1.435 124.467 122.820 0.353 0.000 1.892 14 A HA -0.088 4.226 4.320 -0.010 0.000 0.218 14 A C 2.300 180.054 177.584 0.283 0.000 1.188 14 A CA 1.452 53.738 52.037 0.415 0.000 0.631 14 A CB -0.895 18.306 19.000 0.335 0.000 0.822 14 A HN 0.521 nan 8.150 nan 0.000 0.447 15 I N -0.392 120.289 120.570 0.186 0.000 2.226 15 I HA -0.278 3.886 4.170 -0.010 0.000 0.245 15 I C 2.961 179.145 176.117 0.111 0.000 1.100 15 I CA 1.062 62.444 61.300 0.137 0.000 1.374 15 I CB -0.349 37.710 38.000 0.098 0.000 1.057 15 I HN 0.369 nan 8.210 nan 0.000 0.413 16 A N 0.599 123.466 122.820 0.079 0.000 1.972 16 A HA -0.117 4.197 4.320 -0.010 0.000 0.219 16 A C 2.167 179.778 177.584 0.044 0.000 1.169 16 A CA 1.363 53.425 52.037 0.041 0.000 0.635 16 A CB -0.670 18.329 19.000 -0.002 0.000 0.810 16 A HN 0.441 nan 8.150 nan 0.000 0.446 17 L N -1.723 119.540 121.223 0.067 0.000 2.592 17 L HA 0.086 4.420 4.340 -0.010 0.000 0.227 17 L C 0.261 177.213 176.870 0.136 0.000 1.127 17 L CA 0.150 55.028 54.840 0.063 0.000 0.884 17 L CB -0.105 41.975 42.059 0.036 0.000 1.065 17 L HN 0.338 nan 8.230 nan 0.000 0.457 18 K N -0.396 120.115 120.400 0.185 0.000 3.071 18 K HA -0.270 4.043 4.320 -0.010 0.000 0.265 18 K C -0.120 176.665 176.600 0.308 0.000 1.060 18 K CA 0.449 56.876 56.287 0.234 0.000 0.767 18 K CB -1.860 30.799 32.500 0.265 0.000 1.241 18 K HN 0.240 nan 8.250 nan 0.000 0.486 19 Y N 1.787 122.202 120.300 0.192 0.000 2.425 19 Y HA 0.210 4.760 4.550 -0.000 0.000 0.331 19 Y C 0.213 176.222 175.900 0.182 0.000 1.157 19 Y CA -0.269 57.950 58.100 0.198 0.000 1.372 19 Y CB 0.622 39.203 38.460 0.202 0.000 1.253 19 Y HN 0.150 nan 8.280 nan 0.000 0.536 20 N N 4.670 123.061 118.700 -0.516 0.000 2.310 20 N HA 0.077 4.811 4.740 -0.010 0.000 0.292 20 N C -0.039 174.966 175.510 -0.841 0.000 1.049 20 N CA -0.461 52.281 53.050 -0.514 0.000 0.849 20 N CB 1.817 40.219 38.487 -0.142 0.000 1.532 20 N HN 0.923 nan 8.380 nan 0.000 0.479 21 Q N 0.593 119.988 119.800 -0.675 0.000 2.436 21 Q HA -0.032 4.302 4.340 -0.010 0.000 0.209 21 Q C -0.602 175.290 176.000 -0.181 0.000 0.965 21 Q CA 0.942 56.540 55.803 -0.343 0.000 0.910 21 Q CB 0.186 28.934 28.738 0.017 0.000 0.980 21 Q HN 0.313 nan 8.270 nan 0.000 0.491 22 D N -0.013 120.292 120.400 -0.157 0.000 2.461 22 D HA 0.340 4.974 4.640 -0.010 0.000 0.240 22 D C 0.356 176.599 176.300 -0.095 0.000 1.094 22 D CA -0.216 53.723 54.000 -0.103 0.000 0.868 22 D CB 1.396 42.149 40.800 -0.077 0.000 1.062 22 D HN 0.141 nan 8.370 nan 0.000 0.530 23 A N 2.790 125.570 122.820 -0.067 0.000 2.024 23 A HA -0.183 4.131 4.320 -0.010 0.000 0.220 23 A C 2.008 179.496 177.584 -0.160 0.000 1.164 23 A CA 2.208 54.203 52.037 -0.069 0.000 0.643 23 A CB -0.817 18.163 19.000 -0.034 0.000 0.806 23 A HN 0.652 nan 8.150 nan 0.000 0.451 24 T N -2.588 111.889 114.554 -0.129 0.000 3.007 24 T HA -0.041 4.303 4.350 -0.010 0.000 0.270 24 T C 1.449 176.070 174.700 -0.133 0.000 1.107 24 T CA 1.547 63.565 62.100 -0.137 0.000 1.118 24 T CB -0.247 68.560 68.868 -0.101 0.000 0.889 24 T HN 0.548 nan 8.240 nan 0.000 0.506 25 K N 1.565 121.896 120.400 -0.115 0.000 2.374 25 K HA 0.202 4.516 4.320 -0.010 0.000 0.196 25 K C 1.144 177.682 176.600 -0.103 0.000 1.023 25 K CA 0.060 56.290 56.287 -0.094 0.000 1.103 25 K CB 0.434 32.895 32.500 -0.067 0.000 0.848 25 K HN 0.555 nan 8.250 nan 0.000 0.528 26 S N 0.495 116.106 115.700 -0.149 0.000 2.686 26 S HA 0.152 4.616 4.470 -0.010 0.000 0.270 26 S C 0.564 175.003 174.600 -0.269 0.000 1.194 26 S CA -0.661 57.450 58.200 -0.148 0.000 0.990 26 S CB 0.977 64.100 63.200 -0.129 0.000 1.029 26 S HN 0.099 nan 8.310 nan 0.000 0.560 27 E N 0.237 120.278 120.200 -0.266 0.000 2.335 27 E HA 0.061 4.405 4.350 -0.010 0.000 0.191 27 E C 1.734 177.986 176.600 -0.580 0.000 1.077 27 E CA -0.277 55.959 56.400 -0.273 0.000 1.010 27 E CB -0.049 29.642 29.700 -0.015 0.000 1.141 27 E HN 0.643 nan 8.360 nan 0.000 0.452 28 R N -0.030 119.789 120.500 -1.136 0.000 2.081 28 R HA -0.094 4.240 4.340 -0.010 0.000 0.235 28 R C 2.164 178.125 176.300 -0.566 0.000 1.131 28 R CA 1.209 56.457 56.100 -1.420 0.000 0.960 28 R CB -0.823 28.358 30.300 -1.865 0.000 0.856 28 R HN 0.146 nan 8.270 nan 0.000 0.436 29 V N 1.419 121.083 119.914 -0.416 0.000 2.295 29 V HA -0.145 3.969 4.120 -0.010 0.000 0.246 29 V C 2.440 178.445 176.094 -0.147 0.000 1.049 29 V CA 2.118 64.277 62.300 -0.234 0.000 1.024 29 V CB -0.499 31.211 31.823 -0.189 0.000 0.648 29 V HN 0.511 nan 8.190 nan 0.000 0.447 30 A N -0.182 122.558 122.820 -0.134 0.000 1.930 30 A HA 0.043 4.357 4.320 -0.010 0.000 0.217 30 A C 2.403 179.982 177.584 -0.008 0.000 1.175 30 A CA 2.004 54.006 52.037 -0.058 0.000 0.627 30 A CB -0.956 18.017 19.000 -0.044 0.000 0.815 30 A HN 0.916 nan 8.150 nan 0.000 0.443 31 A N -0.981 121.843 122.820 0.007 0.000 1.969 31 A HA 0.357 4.671 4.320 -0.010 0.000 0.218 31 A C 1.710 179.372 177.584 0.130 0.000 1.169 31 A CA 1.414 53.534 52.037 0.137 0.000 0.635 31 A CB -0.975 18.247 19.000 0.371 0.000 0.810 31 A HN 2.039 nan 8.150 nan 0.000 0.445 32 A N -0.357 122.502 122.820 0.064 0.000 2.640 32 A HA -0.191 4.123 4.320 -0.010 0.000 0.300 32 A C 0.433 178.094 177.584 0.130 0.000 1.499 32 A CA 0.817 52.889 52.037 0.057 0.000 0.759 32 A CB -1.687 17.334 19.000 0.035 0.000 1.048 32 A HN 0.531 nan 8.150 nan 0.000 0.450 33 R N -0.031 120.601 120.500 0.219 0.000 2.679 33 R HA 0.306 4.640 4.340 -0.010 0.000 0.268 33 R C -2.131 174.341 176.300 0.287 0.000 1.044 33 R CA -0.869 55.415 56.100 0.307 0.000 1.105 33 R CB -0.184 30.428 30.300 0.521 0.000 0.989 33 R HN 0.517 nan 8.270 nan 0.000 0.447 34 P HA 0.103 nan 4.420 nan 0.000 0.274 34 P C 0.502 177.973 177.300 0.284 0.000 1.237 34 P CA 0.068 63.292 63.100 0.206 0.000 0.793 34 P CB 0.867 32.650 31.700 0.138 0.000 0.977 35 G N -0.283 108.636 108.800 0.199 0.000 2.238 35 G HA2 -0.133 3.821 3.960 -0.010 0.000 0.217 35 G HA3 -0.133 3.821 3.960 -0.010 0.000 0.217 35 G C -0.566 174.456 174.900 0.205 0.000 0.996 35 G CA 0.175 45.391 45.100 0.194 0.000 0.632 35 G HN 0.700 nan 8.290 nan 0.000 0.503 36 L N 0.531 121.871 121.223 0.196 0.000 2.591 36 L HA 0.680 5.014 4.340 -0.010 0.000 0.257 36 L C -2.520 174.356 176.870 0.011 0.000 0.935 36 L CA -1.498 53.414 54.840 0.121 0.000 0.873 36 L CB 1.657 43.836 42.059 0.200 0.000 1.397 36 L HN -0.092 nan 8.230 nan 0.000 0.414 37 P HA 0.135 nan 4.420 nan 0.000 0.262 37 P C -2.227 174.991 177.300 -0.137 0.000 1.182 37 P CA -0.607 62.457 63.100 -0.060 0.000 0.761 37 P CB 0.198 31.868 31.700 -0.049 0.000 0.795 38 P HA -0.179 nan 4.420 nan 0.000 0.218 38 P C 0.976 178.094 177.300 -0.304 0.000 1.148 38 P CA 1.406 64.349 63.100 -0.262 0.000 0.822 38 P CB -0.073 31.489 31.700 -0.229 0.000 0.784 39 E N -0.438 119.631 120.200 -0.218 0.000 2.516 39 E HA -0.118 4.225 4.350 -0.010 0.000 0.199 39 E C 1.020 177.519 176.600 -0.169 0.000 1.069 39 E CA 0.762 57.043 56.400 -0.198 0.000 0.876 39 E CB -0.181 29.433 29.700 -0.143 0.000 0.843 39 E HN 0.537 nan 8.360 nan 0.000 0.530 40 E N 0.264 120.362 120.200 -0.170 0.000 2.498 40 E HA 0.050 4.394 4.350 -0.010 0.000 0.203 40 E C -0.004 176.498 176.600 -0.162 0.000 1.013 40 E CA -0.114 56.213 56.400 -0.122 0.000 0.927 40 E CB 0.462 30.122 29.700 -0.065 0.000 1.012 40 E HN 0.193 nan 8.360 nan 0.000 0.482 41 Q N 1.970 121.564 119.800 -0.344 0.000 2.288 41 Q HA 0.133 4.467 4.340 -0.010 0.000 0.258 41 Q C -0.123 175.759 176.000 -0.195 0.000 0.957 41 Q CA 0.257 55.696 55.803 -0.608 0.000 0.919 41 Q CB 0.822 28.847 28.738 -1.187 0.000 1.185 41 Q HN 0.143 nan 8.270 nan 0.000 0.408 42 Q N -0.114 119.726 119.800 0.066 0.000 2.685 42 Q HA 0.287 4.621 4.340 -0.010 0.000 0.301 42 Q C -0.210 176.052 176.000 0.437 0.000 0.924 42 Q CA -0.872 55.083 55.803 0.253 0.000 0.755 42 Q CB 0.154 28.969 28.738 0.128 0.000 1.470 42 Q HN 0.599 nan 8.270 nan 0.000 0.434 43 C N 0.177 119.679 119.300 0.336 0.000 2.411 43 C HA -0.124 4.329 4.460 -0.010 0.000 0.279 43 C C 2.651 177.783 174.990 0.237 0.000 1.288 43 C CA 1.579 60.781 59.018 0.306 0.000 1.764 43 C CB -1.588 26.292 27.740 0.233 0.000 1.974 43 C HN 0.862 nan 8.230 nan 0.000 0.498 44 A N 2.275 125.206 122.820 0.185 0.000 1.978 44 A HA -0.197 4.117 4.320 -0.010 0.000 0.220 44 A C 1.505 179.182 177.584 0.155 0.000 1.170 44 A CA 2.212 54.329 52.037 0.133 0.000 0.636 44 A CB -0.577 18.478 19.000 0.092 0.000 0.810 44 A HN 0.810 nan 8.150 nan 0.000 0.448 45 N N -1.857 116.998 118.700 0.258 0.000 2.275 45 N HA 0.193 4.927 4.740 -0.010 0.000 0.236 45 N C -0.324 175.302 175.510 0.193 0.000 1.154 45 N CA -0.131 53.070 53.050 0.252 0.000 0.866 45 N CB -0.760 37.914 38.487 0.312 0.000 1.093 45 N HN 0.290 nan 8.380 nan 0.000 0.515 46 C N 0.446 119.804 119.300 0.096 0.000 2.365 46 C HA 0.315 4.769 4.460 -0.010 0.000 0.351 46 C C 1.951 176.805 174.990 -0.227 0.000 1.240 46 C CA -0.421 58.445 59.018 -0.254 0.000 2.062 46 C CB 0.868 28.555 27.740 -0.088 0.000 2.387 46 C HN 0.609 nan 8.230 nan 0.000 0.537 47 Q N 2.137 121.682 119.800 -0.425 0.000 2.181 47 Q HA -0.114 4.220 4.340 -0.010 0.000 0.205 47 Q C 0.945 176.742 176.000 -0.338 0.000 0.980 47 Q CA 2.334 57.880 55.803 -0.429 0.000 0.862 47 Q CB -0.137 28.203 28.738 -0.663 0.000 0.905 47 Q HN 0.882 nan 8.270 nan 0.000 0.429 48 F N -0.597 119.276 119.950 -0.128 0.000 2.743 48 F HA 0.135 4.655 4.527 -0.011 0.000 0.297 48 F C 1.101 176.889 175.800 -0.021 0.000 1.131 48 F CA 0.117 58.075 58.000 -0.070 0.000 1.426 48 F CB -0.111 38.846 39.000 -0.071 0.000 1.116 48 F HN 0.165 nan 8.300 nan 0.000 0.583 49 M N 1.595 121.278 119.600 0.140 0.000 2.239 49 M HA 0.064 4.538 4.480 -0.010 0.000 0.348 49 M C -0.624 175.727 176.300 0.086 0.000 1.239 49 M CA 0.747 56.118 55.300 0.118 0.000 1.114 49 M CB 0.432 33.092 32.600 0.101 0.000 1.641 49 M HN 0.183 nan 8.290 nan 0.000 0.453 50 Q N 3.638 123.490 119.800 0.086 0.000 2.454 50 Q HA 0.424 4.758 4.340 -0.010 0.000 0.255 50 Q C 0.420 176.457 176.000 0.063 0.000 1.034 50 Q CA -0.353 55.490 55.803 0.067 0.000 0.736 50 Q CB 1.370 30.149 28.738 0.069 0.000 1.210 50 Q HN 0.885 nan 8.270 nan 0.000 0.500 51 A N 1.897 124.748 122.820 0.052 0.000 2.066 51 A HA -0.113 4.201 4.320 -0.010 0.000 0.218 51 A C 1.218 178.831 177.584 0.048 0.000 1.157 51 A CA 1.094 53.162 52.037 0.052 0.000 0.670 51 A CB 0.131 19.156 19.000 0.042 0.000 0.804 51 A HN 0.588 nan 8.150 nan 0.000 0.453 52 D N 0.173 120.598 120.400 0.040 0.000 2.413 52 D HA 0.386 5.020 4.640 -0.010 0.000 0.237 52 D C 0.506 176.828 176.300 0.037 0.000 1.171 52 D CA 0.377 54.398 54.000 0.035 0.000 0.839 52 D CB -0.406 40.410 40.800 0.027 0.000 0.950 52 D HN 0.389 nan 8.370 nan 0.000 0.499 53 A N 0.108 122.955 122.820 0.046 0.000 2.386 53 A HA 0.574 4.888 4.320 -0.010 0.000 0.248 53 A C 0.590 178.197 177.584 0.040 0.000 1.082 53 A CA -0.135 51.928 52.037 0.044 0.000 0.789 53 A CB 0.351 19.384 19.000 0.056 0.000 1.025 53 A HN 0.328 nan 8.150 nan 0.000 0.490 54 A N 0.806 123.644 122.820 0.029 0.000 2.548 54 A HA 0.468 4.782 4.320 -0.010 0.000 0.247 54 A C 1.597 179.195 177.584 0.023 0.000 1.067 54 A CA 0.808 52.858 52.037 0.021 0.000 0.757 54 A CB -0.978 18.029 19.000 0.012 0.000 0.996 54 A HN 2.753 nan 8.150 nan 0.000 0.504 55 G N 1.016 109.831 108.800 0.024 0.000 2.179 55 G HA2 0.126 4.080 3.960 -0.010 0.000 0.260 55 G HA3 0.126 4.080 3.960 -0.010 0.000 0.260 55 G C 0.632 175.567 174.900 0.059 0.000 0.977 55 G CA 0.465 45.580 45.100 0.025 0.000 0.641 55 G HN 2.236 nan 8.290 nan 0.000 0.533 56 A N 0.202 123.067 122.820 0.075 0.000 2.498 56 A HA 0.690 5.004 4.320 -0.010 0.000 0.239 56 A C 0.962 178.615 177.584 0.114 0.000 1.068 56 A CA 1.683 53.786 52.037 0.111 0.000 0.766 56 A CB 0.273 19.326 19.000 0.088 0.000 1.003 56 A HN 1.921 nan 8.150 nan 0.000 0.497 57 T N -1.554 113.094 114.554 0.158 0.000 2.693 57 T HA 0.472 4.815 4.350 -0.010 0.000 0.278 57 T C 0.146 174.905 174.700 0.099 0.000 0.994 57 T CA -0.144 62.038 62.100 0.137 0.000 1.033 57 T CB 0.720 69.707 68.868 0.199 0.000 1.342 57 T HN 0.342 nan 8.240 nan 0.000 0.538 58 D N -0.016 120.425 120.400 0.070 0.000 2.218 58 D HA -0.035 4.599 4.640 -0.010 0.000 0.204 58 D C 1.569 177.854 176.300 -0.025 0.000 0.976 58 D CA 1.219 55.234 54.000 0.025 0.000 0.853 58 D CB 0.082 40.891 40.800 0.016 0.000 0.939 58 D HN 0.789 nan 8.370 nan 0.000 0.481 59 E N -1.550 118.613 120.200 -0.062 0.000 2.307 59 E HA 0.001 4.345 4.350 -0.010 0.000 0.195 59 E C -0.258 176.040 176.600 -0.504 0.000 0.975 59 E CA -0.053 56.158 56.400 -0.315 0.000 0.878 59 E CB 0.427 29.864 29.700 -0.438 0.000 0.845 59 E HN 0.115 nan 8.360 nan 0.000 0.488 60 W N 1.623 122.942 121.300 0.031 0.000 2.538 60 W HA 0.444 5.095 4.660 -0.014 0.000 0.322 60 W C -0.337 176.197 176.519 0.026 0.000 1.028 60 W CA -0.962 56.399 57.345 0.027 0.000 1.228 60 W CB 1.285 30.755 29.460 0.016 0.000 1.356 60 W HN -0.336 nan 8.180 nan 0.000 0.452 61 K N 1.459 121.995 120.400 0.226 0.000 2.433 61 K HA 0.682 4.996 4.320 -0.010 0.000 0.252 61 K C 0.155 176.835 176.600 0.134 0.000 1.015 61 K CA -1.082 55.292 56.287 0.145 0.000 0.860 61 K CB 1.420 33.979 32.500 0.099 0.000 1.359 61 K HN 0.587 nan 8.250 nan 0.000 0.452 62 G N -0.284 108.578 108.800 0.103 0.000 2.599 62 G HA2 0.377 4.331 3.960 -0.010 0.000 0.264 62 G HA3 0.377 4.331 3.960 -0.010 0.000 0.264 62 G C -0.735 174.229 174.900 0.106 0.000 1.200 62 G CA -0.253 44.902 45.100 0.092 0.000 0.896 62 G HN 0.508 nan 8.290 nan 0.000 0.536 63 C N 0.721 120.092 119.300 0.119 0.000 2.608 63 C HA 0.453 4.907 4.460 -0.010 0.000 0.325 63 C C 1.368 176.427 174.990 0.114 0.000 1.147 63 C CA -0.583 58.528 59.018 0.154 0.000 1.359 63 C CB 1.039 28.918 27.740 0.232 0.000 1.912 63 C HN 1.005 nan 8.230 nan 0.000 0.466 64 Q N 2.127 121.985 119.800 0.097 0.000 2.197 64 Q HA -0.140 4.194 4.340 -0.010 0.000 0.207 64 Q C 1.282 177.212 176.000 -0.117 0.000 0.984 64 Q CA 1.878 57.698 55.803 0.028 0.000 0.869 64 Q CB 0.059 28.879 28.738 0.136 0.000 0.906 64 Q HN 0.912 nan 8.270 nan 0.000 0.426 65 L N -0.785 120.292 121.223 -0.244 0.000 2.554 65 L HA 0.048 4.382 4.340 -0.010 0.000 0.226 65 L C 0.085 176.641 176.870 -0.523 0.000 1.137 65 L CA 0.043 54.603 54.840 -0.467 0.000 0.863 65 L CB 0.240 41.881 42.059 -0.697 0.000 0.985 65 L HN 0.089 nan 8.230 nan 0.000 0.451 66 F N 0.940 120.803 119.950 -0.146 0.000 2.471 66 F HA 0.333 4.853 4.527 -0.012 0.000 0.318 66 F C -2.045 173.705 175.800 -0.083 0.000 1.308 66 F CA -2.581 55.344 58.000 -0.125 0.000 1.162 66 F CB 0.239 39.143 39.000 -0.159 0.000 1.383 66 F HN -0.165 nan 8.300 nan 0.000 0.552 67 P HA 0.091 nan 4.420 nan 0.000 0.264 67 P C 0.971 178.293 177.300 0.038 0.000 1.183 67 P CA 1.077 64.194 63.100 0.029 0.000 0.763 67 P CB 1.016 32.712 31.700 -0.007 0.000 0.807 68 G N 1.913 110.730 108.800 0.029 0.000 2.179 68 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.260 68 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.260 68 G C 0.117 175.023 174.900 0.010 0.000 0.977 68 G CA 0.291 45.401 45.100 0.016 0.000 0.641 68 G HN 0.600 nan 8.290 nan 0.000 0.533 69 K N -0.925 119.489 120.400 0.024 0.000 2.346 69 K HA 0.851 5.165 4.320 -0.010 0.000 0.238 69 K C -0.437 176.159 176.600 -0.007 0.000 1.039 69 K CA -0.977 55.303 56.287 -0.012 0.000 0.861 69 K CB 1.722 34.205 32.500 -0.028 0.000 1.278 69 K HN 0.088 nan 8.250 nan 0.000 0.460 70 L N 2.227 123.431 121.223 -0.032 0.000 2.365 70 L HA 0.472 4.806 4.340 -0.010 0.000 0.273 70 L C -0.508 176.419 176.870 0.096 0.000 1.000 70 L CA -1.154 53.724 54.840 0.063 0.000 0.819 70 L CB 1.395 43.531 42.059 0.127 0.000 1.284 70 L HN 0.544 nan 8.230 nan 0.000 0.418 71 I N -0.739 119.901 120.570 0.117 0.000 3.062 71 I HA 0.468 4.632 4.170 -0.010 0.000 0.318 71 I C -0.018 176.282 176.117 0.305 0.000 1.026 71 I CA -0.541 60.852 61.300 0.155 0.000 1.096 71 I CB 0.519 38.500 38.000 -0.031 0.000 1.348 71 I HN 0.442 nan 8.210 nan 0.000 0.543 72 N N 1.501 120.284 118.700 0.138 0.000 2.434 72 N HA 0.117 4.851 4.740 -0.010 0.000 0.272 72 N C 0.760 176.192 175.510 -0.129 0.000 1.040 72 N CA -0.153 52.691 53.050 -0.343 0.000 0.956 72 N CB 1.857 40.080 38.487 -0.440 0.000 1.108 72 N HN 0.688 nan 8.380 nan 0.000 0.481 73 V N 4.240 124.039 119.914 -0.193 0.000 2.568 73 V HA -0.193 3.921 4.120 -0.010 0.000 0.253 73 V C 1.177 177.257 176.094 -0.024 0.000 1.072 73 V CA 1.813 64.077 62.300 -0.060 0.000 1.084 73 V CB -0.453 31.322 31.823 -0.082 0.000 0.676 73 V HN 0.673 nan 8.190 nan 0.000 0.469 74 N N -0.550 118.099 118.700 -0.085 0.000 2.268 74 N HA 0.179 4.913 4.740 -0.010 0.000 0.204 74 N C 0.683 176.183 175.510 -0.017 0.000 1.124 74 N CA 0.232 53.252 53.050 -0.050 0.000 0.838 74 N CB 0.353 38.782 38.487 -0.097 0.000 0.994 74 N HN 0.537 nan 8.380 nan 0.000 0.489 75 G N 0.160 108.976 108.800 0.027 0.000 2.525 75 G HA2 0.378 4.332 3.960 -0.010 0.000 0.287 75 G HA3 0.378 4.332 3.960 -0.010 0.000 0.287 75 G C -1.392 173.644 174.900 0.227 0.000 1.350 75 G CA -0.329 44.794 45.100 0.038 0.000 1.039 75 G HN 0.282 nan 8.290 nan 0.000 0.513 76 W N -1.129 120.164 121.300 -0.012 0.000 3.419 76 W HA 0.452 5.107 4.660 -0.007 0.000 0.298 76 W C -0.629 176.003 176.519 0.189 0.000 1.260 76 W CA -1.044 56.365 57.345 0.106 0.000 1.199 76 W CB 0.909 30.357 29.460 -0.021 0.000 1.349 76 W HN 0.865 nan 8.180 nan 0.000 0.557 77 C N 2.426 121.458 119.300 -0.447 0.000 3.236 77 C HA 0.856 5.310 4.460 -0.010 0.000 0.312 77 C C 1.078 175.221 174.990 -1.411 0.000 1.374 77 C CA -0.164 58.565 59.018 -0.481 0.000 1.455 77 C CB 1.322 29.120 27.740 0.097 0.000 1.834 77 C HN 1.324 nan 8.230 nan 0.000 0.460 78 A N 0.630 123.013 122.820 -0.728 0.000 2.239 78 A HA 0.167 4.481 4.320 -0.010 0.000 0.209 78 A C 1.726 179.193 177.584 -0.194 0.000 1.171 78 A CA 1.507 53.288 52.037 -0.426 0.000 0.768 78 A CB -0.702 18.308 19.000 0.017 0.000 0.790 78 A HN 0.992 nan 8.150 nan 0.000 0.478 79 S N -1.573 114.012 115.700 -0.191 0.000 2.575 79 S HA 0.047 4.511 4.470 -0.010 0.000 0.215 79 S C 0.117 174.751 174.600 0.058 0.000 0.966 79 S CA -0.764 57.411 58.200 -0.042 0.000 0.911 79 S CB -0.315 62.819 63.200 -0.109 0.000 0.780 79 S HN 0.712 nan 8.310 nan 0.000 0.514 80 W N 3.256 124.399 121.300 -0.261 0.000 2.409 80 W HA 0.064 4.721 4.660 -0.006 0.000 0.338 80 W C -0.479 176.048 176.519 0.014 0.000 1.273 80 W CA 1.072 58.326 57.345 -0.153 0.000 1.299 80 W CB 0.176 29.436 29.460 -0.334 0.000 1.192 80 W HN -0.108 nan 8.180 nan 0.000 0.565 81 T N 8.053 122.021 114.554 -0.977 0.000 2.921 81 T HA 0.218 4.562 4.350 -0.010 0.000 0.297 81 T C -0.527 173.318 174.700 -1.426 0.000 1.013 81 T CA -0.846 60.700 62.100 -0.924 0.000 0.990 81 T CB 1.125 69.673 68.868 -0.533 0.000 1.023 81 T HN 0.440 nan 8.240 nan 0.000 0.447 82 L N 3.175 123.672 121.223 -1.210 0.000 2.559 82 L HA 0.200 4.534 4.340 -0.010 0.000 0.274 82 L C 0.587 177.207 176.870 -0.416 0.000 1.205 82 L CA -0.146 54.272 54.840 -0.704 0.000 0.907 82 L CB 0.447 42.404 42.059 -0.169 0.000 1.153 82 L HN 0.580 nan 8.230 nan 0.000 0.490 83 K N 4.830 125.059 120.400 -0.286 0.000 2.416 83 K HA 0.262 4.576 4.320 -0.010 0.000 0.283 83 K C -0.432 176.095 176.600 -0.122 0.000 1.037 83 K CA 0.061 56.231 56.287 -0.193 0.000 0.995 83 K CB 0.867 33.304 32.500 -0.106 0.000 0.938 83 K HN 0.579 nan 8.250 nan 0.000 0.475 84 A N 3.807 126.548 122.820 -0.131 0.000 2.316 84 A HA 0.605 4.919 4.320 -0.010 0.000 0.284 84 A C 0.505 178.052 177.584 -0.062 0.000 1.115 84 A CA -0.170 51.816 52.037 -0.086 0.000 0.812 84 A CB 0.674 19.617 19.000 -0.095 0.000 1.064 84 A HN 0.866 nan 8.150 nan 0.000 0.489 85 G N 0.000 108.777 108.800 -0.039 0.000 5.446 85 G HA2 0.000 3.954 3.960 -0.010 0.000 0.244 85 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 85 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925