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 2aae_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPK KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 c N 0.622 119.205 118.600 -0.028 0.000 2.355 2 c HA 0.577 5.154 4.570 0.011 0.000 0.332 2 c C 1.063 175.126 174.090 -0.046 0.000 1.255 2 c CA -0.368 55.951 56.329 -0.016 0.000 1.792 2 c CB 0.811 43.312 42.510 -0.015 0.000 2.300 2 c HN 0.854 nan 8.230 nan 0.000 0.515 3 D N -0.070 120.311 120.400 -0.032 0.000 2.194 3 D HA 0.027 4.674 4.640 0.011 0.000 0.204 3 D C -0.368 175.630 176.300 -0.503 0.000 0.964 3 D CA 1.541 55.409 54.000 -0.220 0.000 0.846 3 D CB 0.238 40.970 40.800 -0.112 0.000 0.962 3 D HN 0.662 nan 8.370 nan 0.000 0.490 4 Y N -0.679 119.659 120.300 0.063 0.000 2.442 4 Y HA 0.349 4.905 4.550 0.009 0.000 0.344 4 Y C -0.209 175.750 175.900 0.097 0.000 0.976 4 Y CA -0.772 57.376 58.100 0.080 0.000 1.040 4 Y CB 2.354 40.880 38.460 0.110 0.000 1.228 4 Y HN -0.437 nan 8.280 nan 0.000 0.451 5 T N 2.627 117.295 114.554 0.191 0.000 2.840 5 T HA 0.394 4.751 4.350 0.011 0.000 0.287 5 T C -1.154 173.617 174.700 0.119 0.000 0.991 5 T CA -0.491 61.671 62.100 0.103 0.000 0.964 5 T CB 0.277 69.161 68.868 0.027 0.000 0.954 5 T HN 0.651 nan 8.240 nan 0.000 0.438 6 c N 3.908 122.584 118.600 0.127 0.000 2.294 6 c HA 0.783 5.360 4.570 0.011 0.000 0.319 6 c C 1.657 175.788 174.090 0.069 0.000 1.164 6 c CA -0.113 56.291 56.329 0.125 0.000 1.497 6 c CB -0.657 41.980 42.510 0.212 0.000 2.061 6 c HN 1.289 nan 8.230 nan 0.000 0.438 7 G N 4.117 112.948 108.800 0.051 0.000 2.620 7 G HA2 -0.330 3.637 3.960 0.011 0.000 0.315 7 G HA3 -0.330 3.637 3.960 0.011 0.000 0.315 7 G C 1.050 175.954 174.900 0.008 0.000 1.179 7 G CA 0.855 45.975 45.100 0.033 0.000 0.971 7 G HN 1.251 nan 8.290 nan 0.000 0.544 8 S N 0.822 116.519 115.700 -0.006 0.000 2.557 8 S HA 0.310 4.787 4.470 0.011 0.000 0.223 8 S C 0.445 174.999 174.600 -0.075 0.000 0.969 8 S CA 0.341 58.523 58.200 -0.031 0.000 0.927 8 S CB 0.233 63.419 63.200 -0.024 0.000 0.806 8 S HN 0.597 nan 8.310 nan 0.000 0.489 9 N N 1.814 120.453 118.700 -0.102 0.000 2.472 9 N HA 0.281 5.028 4.740 0.011 0.000 0.277 9 N C -1.072 174.205 175.510 -0.388 0.000 1.081 9 N CA -0.308 52.577 53.050 -0.274 0.000 0.973 9 N CB 1.312 39.626 38.487 -0.288 0.000 1.105 9 N HN 0.297 nan 8.380 nan 0.000 0.470 10 c N 4.301 122.623 118.600 -0.464 0.000 2.295 10 c HA 0.563 5.139 4.570 0.011 0.000 0.331 10 c C -1.080 172.752 174.090 -0.430 0.000 1.280 10 c CA -0.503 55.634 56.329 -0.320 0.000 1.746 10 c CB -1.502 40.908 42.510 -0.167 0.000 2.328 10 c HN 0.579 nan 8.230 nan 0.000 0.521 11 Y N 3.504 123.850 120.300 0.077 0.000 2.462 11 Y HA 0.526 5.079 4.550 0.007 0.000 0.346 11 Y C 0.661 176.636 175.900 0.125 0.000 0.976 11 Y CA -0.429 57.730 58.100 0.098 0.000 1.044 11 Y CB 1.869 40.394 38.460 0.109 0.000 1.230 11 Y HN 0.748 nan 8.280 nan 0.000 0.455 12 S N -0.257 115.595 115.700 0.255 0.000 2.687 12 S HA 0.304 4.781 4.470 0.011 0.000 0.283 12 S C 0.845 175.572 174.600 0.211 0.000 1.170 12 S CA -0.434 57.870 58.200 0.173 0.000 1.008 12 S CB 1.538 64.799 63.200 0.102 0.000 1.026 12 S HN 0.620 nan 8.310 nan 0.000 0.541 13 S N 1.451 117.254 115.700 0.171 0.000 2.400 13 S HA -0.155 4.322 4.470 0.011 0.000 0.232 13 S C 2.265 176.925 174.600 0.100 0.000 1.025 13 S CA 1.612 59.913 58.200 0.168 0.000 0.993 13 S CB -0.850 62.415 63.200 0.108 0.000 0.808 13 S HN 0.926 nan 8.310 nan 0.000 0.478 14 S N 2.251 117.998 115.700 0.080 0.000 2.359 14 S HA -0.188 4.289 4.470 0.011 0.000 0.224 14 S C 1.444 176.078 174.600 0.057 0.000 1.035 14 S CA 1.361 59.594 58.200 0.055 0.000 1.018 14 S CB -0.674 62.554 63.200 0.047 0.000 0.876 14 S HN 0.373 nan 8.310 nan 0.000 0.448 15 D N 1.374 121.826 120.400 0.086 0.000 2.123 15 D HA -0.039 4.607 4.640 0.011 0.000 0.196 15 D C 2.171 178.481 176.300 0.016 0.000 0.992 15 D CA 1.167 55.221 54.000 0.090 0.000 0.833 15 D CB -0.491 40.425 40.800 0.192 0.000 0.954 15 D HN 0.351 nan 8.370 nan 0.000 0.455 16 V N 0.919 120.827 119.914 -0.009 0.000 2.379 16 V HA -0.181 3.946 4.120 0.011 0.000 0.245 16 V C 2.485 178.544 176.094 -0.059 0.000 1.044 16 V CA 1.443 63.675 62.300 -0.113 0.000 1.036 16 V CB -0.434 31.273 31.823 -0.195 0.000 0.664 16 V HN 0.127 nan 8.190 nan 0.000 0.453 17 S N -0.008 115.677 115.700 -0.024 0.000 2.359 17 S HA -0.239 4.238 4.470 0.011 0.000 0.224 17 S C 2.072 176.652 174.600 -0.033 0.000 1.035 17 S CA 2.133 60.314 58.200 -0.032 0.000 1.018 17 S CB -0.521 62.668 63.200 -0.018 0.000 0.876 17 S HN 0.678 nan 8.310 nan 0.000 0.448 18 T N 2.342 116.895 114.554 -0.002 0.000 2.708 18 T HA -0.013 4.343 4.350 0.011 0.000 0.266 18 T C 2.201 176.926 174.700 0.041 0.000 1.037 18 T CA 1.267 63.377 62.100 0.016 0.000 1.146 18 T CB -0.558 68.335 68.868 0.043 0.000 0.865 18 T HN 0.476 nan 8.240 nan 0.000 0.435 19 A N 1.185 124.052 122.820 0.078 0.000 1.902 19 A HA -0.165 4.161 4.320 0.011 0.000 0.217 19 A C 2.292 179.954 177.584 0.129 0.000 1.181 19 A CA 1.903 54.075 52.037 0.226 0.000 0.623 19 A CB -0.802 18.315 19.000 0.195 0.000 0.818 19 A HN 0.570 nan 8.150 nan 0.000 0.443 20 Q N -0.441 119.360 119.800 0.002 0.000 2.061 20 Q HA -0.172 4.175 4.340 0.011 0.000 0.204 20 Q C 2.203 177.986 176.000 -0.362 0.000 0.984 20 Q CA 1.806 57.502 55.803 -0.177 0.000 0.846 20 Q CB -0.386 28.264 28.738 -0.147 0.000 0.902 20 Q HN 0.590 nan 8.270 nan 0.000 0.421 21 A N 0.820 123.502 122.820 -0.230 0.000 1.917 21 A HA -0.195 4.132 4.320 0.011 0.000 0.219 21 A C 2.285 179.719 177.584 -0.250 0.000 1.182 21 A CA 1.991 53.905 52.037 -0.206 0.000 0.633 21 A CB -1.062 17.867 19.000 -0.118 0.000 0.819 21 A HN 0.593 nan 8.150 nan 0.000 0.448 22 A N -0.733 121.935 122.820 -0.252 0.000 1.898 22 A HA 0.169 4.496 4.320 0.011 0.000 0.216 22 A C 2.416 179.559 177.584 -0.736 0.000 1.181 22 A CA 1.867 53.706 52.037 -0.329 0.000 0.620 22 A CB -1.326 17.629 19.000 -0.075 0.000 0.819 22 A HN 0.735 nan 8.150 nan 0.000 0.442 23 G N -1.999 106.085 108.800 -1.193 0.000 2.402 23 G HA2 -0.235 3.731 3.960 0.011 0.000 0.216 23 G HA3 -0.235 3.731 3.960 0.011 0.000 0.216 23 G C 1.560 176.079 174.900 -0.635 0.000 1.162 23 G CA 1.193 45.494 45.100 -1.332 0.000 0.777 23 G HN 0.533 nan 8.290 nan 0.000 0.539 24 Y N 1.362 121.111 120.300 -0.918 0.000 2.242 24 Y HA -0.045 4.512 4.550 0.011 0.000 0.291 24 Y C 2.762 178.478 175.900 -0.307 0.000 1.137 24 Y CA 1.969 59.660 58.100 -0.683 0.000 1.181 24 Y CB -0.001 38.022 38.460 -0.727 0.000 0.989 24 Y HN 0.182 nan 8.280 nan 0.000 0.527 25 K N 0.486 120.724 120.400 -0.270 0.000 2.057 25 K HA -0.145 4.182 4.320 0.011 0.000 0.207 25 K C 1.893 178.340 176.600 -0.255 0.000 1.049 25 K CA 1.761 57.919 56.287 -0.214 0.000 0.931 25 K CB -0.672 31.731 32.500 -0.162 0.000 0.714 25 K HN 0.442 nan 8.250 nan 0.000 0.440 26 L N -0.297 120.756 121.223 -0.283 0.000 2.046 26 L HA -0.199 4.148 4.340 0.011 0.000 0.208 26 L C 2.481 179.229 176.870 -0.204 0.000 1.077 26 L CA 1.766 56.482 54.840 -0.207 0.000 0.747 26 L CB -0.620 41.322 42.059 -0.195 0.000 0.896 26 L HN 0.412 nan 8.230 nan 0.000 0.432 27 H N 0.422 119.284 119.070 -0.348 0.000 2.319 27 H HA -0.203 4.360 4.556 0.012 0.000 0.299 27 H C 2.122 177.189 175.328 -0.435 0.000 1.092 27 H CA 2.107 57.900 56.048 -0.425 0.000 1.302 27 H CB 0.099 29.527 29.762 -0.555 0.000 1.373 27 H HN 0.332 nan 8.280 nan 0.000 0.497 28 E N -0.419 119.408 120.200 -0.622 0.000 2.110 28 E HA -0.142 4.214 4.350 0.011 0.000 0.193 28 E C 1.426 177.840 176.600 -0.309 0.000 0.988 28 E CA 1.125 57.244 56.400 -0.469 0.000 0.804 28 E CB 0.063 29.591 29.700 -0.288 0.000 0.745 28 E HN 0.612 nan 8.360 nan 0.000 0.458 29 D N -0.473 119.780 120.400 -0.245 0.000 2.347 29 D HA -0.006 4.641 4.640 0.011 0.000 0.215 29 D C 1.056 177.267 176.300 -0.148 0.000 0.976 29 D CA 0.961 54.865 54.000 -0.160 0.000 0.884 29 D CB 0.168 40.897 40.800 -0.119 0.000 0.915 29 D HN 0.304 nan 8.370 nan 0.000 0.526 30 G N 1.282 109.965 108.800 -0.195 0.000 2.221 30 G HA2 -0.289 3.678 3.960 0.011 0.000 0.265 30 G HA3 -0.289 3.678 3.960 0.011 0.000 0.265 30 G C 0.100 174.957 174.900 -0.071 0.000 1.041 30 G CA 0.522 45.535 45.100 -0.146 0.000 0.807 30 G HN 0.351 nan 8.290 nan 0.000 0.502 31 E N -0.126 120.038 120.200 -0.061 0.000 2.281 31 E HA 0.846 5.202 4.350 0.011 0.000 0.262 31 E C 0.372 177.003 176.600 0.052 0.000 0.933 31 E CA 0.153 56.551 56.400 -0.004 0.000 0.809 31 E CB 1.560 31.250 29.700 -0.018 0.000 1.242 31 E HN 0.631 nan 8.360 nan 0.000 0.418 32 T N -0.990 113.624 114.554 0.100 0.000 2.883 32 T HA 0.736 5.093 4.350 0.011 0.000 0.301 32 T C -0.726 174.102 174.700 0.213 0.000 1.158 32 T CA -0.490 61.723 62.100 0.189 0.000 1.007 32 T CB 0.906 69.872 68.868 0.163 0.000 1.186 32 T HN 0.702 nan 8.240 nan 0.000 0.499 33 V N -2.118 118.000 119.914 0.339 0.000 2.925 33 V HA 0.994 5.121 4.120 0.011 0.000 0.311 33 V C 0.301 176.621 176.094 0.376 0.000 1.104 33 V CA 0.037 62.515 62.300 0.296 0.000 0.954 33 V CB 0.752 32.740 31.823 0.275 0.000 1.022 33 V HN 2.317 nan 8.190 nan 0.000 0.427 34 G N 2.590 111.536 108.800 0.244 0.000 2.730 34 G HA2 -0.050 3.917 3.960 0.011 0.000 0.686 34 G HA3 -0.050 3.917 3.960 0.011 0.000 0.686 34 G C 0.355 175.373 174.900 0.197 0.000 1.343 34 G CA -0.042 45.230 45.100 0.287 0.000 0.826 34 G HN 1.706 nan 8.290 nan 0.000 0.582 35 S N 0.140 115.941 115.700 0.169 0.000 2.400 35 S HA -0.139 4.337 4.470 0.011 0.000 0.232 35 S C 1.805 176.438 174.600 0.055 0.000 1.025 35 S CA 1.982 60.241 58.200 0.098 0.000 0.993 35 S CB -0.186 63.067 63.200 0.087 0.000 0.808 35 S HN 0.677 nan 8.310 nan 0.000 0.478 36 N N 0.808 119.532 118.700 0.040 0.000 2.322 36 N HA 0.200 4.947 4.740 0.011 0.000 0.194 36 N C -0.613 174.705 175.510 -0.320 0.000 1.126 36 N CA 0.058 53.023 53.050 -0.141 0.000 0.845 36 N CB 0.214 38.601 38.487 -0.167 0.000 0.976 36 N HN 0.029 nan 8.380 nan 0.000 0.475 37 S N 0.554 116.182 115.700 -0.120 0.000 3.530 37 S HA -0.213 4.264 4.470 0.011 0.000 0.472 37 S C -1.006 173.521 174.600 -0.122 0.000 0.818 37 S CA 0.294 58.461 58.200 -0.055 0.000 1.367 37 S CB -1.535 61.647 63.200 -0.029 0.000 0.912 37 S HN 0.346 nan 8.310 nan 0.000 0.672 38 Y N 1.710 122.187 120.300 0.296 0.000 2.387 38 Y HA 0.547 5.104 4.550 0.012 0.000 0.330 38 Y C -1.694 174.556 175.900 0.584 0.000 1.133 38 Y CA -2.325 56.017 58.100 0.404 0.000 1.152 38 Y CB 0.762 39.380 38.460 0.262 0.000 1.215 38 Y HN 0.175 nan 8.280 nan 0.000 0.466 39 P HA 0.197 nan 4.420 nan 0.000 0.274 39 P C -1.355 176.189 177.300 0.407 0.000 1.231 39 P CA -0.592 62.887 63.100 0.632 0.000 0.790 39 P CB 1.260 33.273 31.700 0.522 0.000 0.951 40 K N 0.141 120.772 120.400 0.384 0.000 2.482 40 K HA 0.492 4.819 4.320 0.011 0.000 0.257 40 K C -0.409 176.381 176.600 0.318 0.000 0.969 40 K CA -1.283 55.174 56.287 0.284 0.000 0.842 40 K CB 1.441 34.020 32.500 0.132 0.000 1.359 40 K HN 0.002 nan 8.250 nan 0.000 0.441 41 K N 1.688 122.233 120.400 0.242 0.000 2.489 41 K HA -0.034 4.293 4.320 0.011 0.000 0.278 41 K C -1.120 175.508 176.600 0.046 0.000 1.000 41 K CA 0.285 56.584 56.287 0.020 0.000 1.012 41 K CB 0.140 32.644 32.500 0.006 0.000 0.903 41 K HN 0.662 nan 8.250 nan 0.000 0.485 42 Y N 3.250 123.461 120.300 -0.148 0.000 2.331 42 Y HA 0.213 4.769 4.550 0.010 0.000 0.338 42 Y C -0.646 175.249 175.900 -0.009 0.000 0.976 42 Y CA -0.680 57.384 58.100 -0.060 0.000 1.137 42 Y CB 0.777 39.166 38.460 -0.118 0.000 1.172 42 Y HN 0.523 nan 8.280 nan 0.000 0.478 43 N N 4.974 123.221 118.700 -0.756 0.000 2.425 43 N HA 0.167 4.914 4.740 0.011 0.000 0.268 43 N C -0.640 174.252 175.510 -1.030 0.000 0.991 43 N CA -0.500 52.213 53.050 -0.562 0.000 0.931 43 N CB 0.595 38.992 38.487 -0.151 0.000 1.130 43 N HN 0.674 nan 8.380 nan 0.000 0.493 44 N N 2.675 121.017 118.700 -0.596 0.000 3.259 44 N HA -0.027 4.719 4.740 0.011 0.000 0.308 44 N C 0.322 175.614 175.510 -0.362 0.000 1.334 44 N CA -0.206 52.553 53.050 -0.486 0.000 1.202 44 N CB 0.156 38.588 38.487 -0.090 0.000 1.485 44 N HN 0.635 nan 8.380 nan 0.000 0.549 45 Y N -0.298 119.852 120.300 -0.251 0.000 2.421 45 Y HA 0.073 4.629 4.550 0.011 0.000 0.292 45 Y C 1.593 177.357 175.900 -0.226 0.000 1.136 45 Y CA 0.491 58.483 58.100 -0.180 0.000 1.255 45 Y CB -0.168 38.221 38.460 -0.118 0.000 0.991 45 Y HN 0.158 nan 8.280 nan 0.000 0.552 46 E N 0.886 120.856 120.200 -0.383 0.000 2.358 46 E HA 0.058 4.415 4.350 0.011 0.000 0.195 46 E C 1.725 177.986 176.600 -0.564 0.000 1.010 46 E CA 0.829 56.923 56.400 -0.510 0.000 0.856 46 E CB -0.452 28.610 29.700 -1.063 0.000 0.795 46 E HN 0.681 nan 8.360 nan 0.000 0.504 47 G N 1.957 110.451 108.800 -0.511 0.000 2.246 47 G HA2 -0.273 3.694 3.960 0.011 0.000 0.273 47 G HA3 -0.273 3.694 3.960 0.011 0.000 0.273 47 G C -0.125 174.553 174.900 -0.371 0.000 1.055 47 G CA -0.021 44.873 45.100 -0.345 0.000 0.851 47 G HN 0.087 nan 8.290 nan 0.000 0.500 48 F N 0.303 120.014 119.950 -0.398 0.000 2.563 48 F HA 0.310 4.843 4.527 0.009 0.000 0.363 48 F C 1.032 176.440 175.800 -0.653 0.000 1.123 48 F CA -1.075 56.572 58.000 -0.588 0.000 1.307 48 F CB 0.525 38.996 39.000 -0.881 0.000 1.115 48 F HN 0.049 nan 8.300 nan 0.000 0.592 49 D N 3.098 123.385 120.400 -0.188 0.000 2.435 49 D HA 0.155 4.802 4.640 0.011 0.000 0.230 49 D C -0.909 175.402 176.300 0.018 0.000 1.215 49 D CA 0.003 53.956 54.000 -0.078 0.000 0.947 49 D CB -0.420 40.381 40.800 0.002 0.000 1.048 49 D HN 0.045 nan 8.370 nan 0.000 0.512 50 F N 0.422 120.403 119.950 0.052 0.000 2.432 50 F HA 0.222 4.754 4.527 0.009 0.000 0.329 50 F C 1.707 177.547 175.800 0.068 0.000 1.076 50 F CA -1.499 56.515 58.000 0.023 0.000 1.018 50 F CB 1.638 40.599 39.000 -0.065 0.000 1.201 50 F HN 0.176 nan 8.300 nan 0.000 0.489 51 S N -0.166 115.680 115.700 0.245 0.000 2.574 51 S HA 0.409 4.886 4.470 0.011 0.000 0.242 51 S C -0.318 174.378 174.600 0.161 0.000 0.982 51 S CA -0.297 58.001 58.200 0.163 0.000 0.977 51 S CB -0.397 62.871 63.200 0.114 0.000 0.814 51 S HN 0.289 nan 8.310 nan 0.000 0.464 52 V N 2.580 122.629 119.914 0.225 0.000 2.715 52 V HA 0.662 4.789 4.120 0.011 0.000 0.310 52 V C 0.185 176.442 176.094 0.271 0.000 1.054 52 V CA -0.584 61.834 62.300 0.196 0.000 0.928 52 V CB 2.205 34.116 31.823 0.147 0.000 1.007 52 V HN 0.664 nan 8.190 nan 0.000 0.437 53 S N 3.556 119.334 115.700 0.129 0.000 2.617 53 S HA 0.515 4.992 4.470 0.011 0.000 0.269 53 S C 0.244 174.678 174.600 -0.276 0.000 1.292 53 S CA -0.154 58.060 58.200 0.023 0.000 1.010 53 S CB 1.352 64.542 63.200 -0.016 0.000 0.944 53 S HN 1.135 nan 8.310 nan 0.000 0.536 54 S N 1.102 116.465 115.700 -0.561 0.000 2.617 54 S HA 0.483 4.960 4.470 0.011 0.000 0.259 54 S C -2.656 171.695 174.600 -0.415 0.000 1.301 54 S CA -0.985 56.631 58.200 -0.974 0.000 0.984 54 S CB -0.964 61.790 63.200 -0.743 0.000 0.954 54 S HN 0.638 nan 8.310 nan 0.000 0.572 55 P HA 0.338 nan 4.420 nan 0.000 0.272 55 P C -1.227 175.676 177.300 -0.662 0.000 1.230 55 P CA -0.147 62.671 63.100 -0.471 0.000 0.788 55 P CB 0.104 31.639 31.700 -0.276 0.000 0.949 56 Y N -0.137 119.929 120.300 -0.390 0.000 2.524 56 Y HA 0.565 5.125 4.550 0.016 0.000 0.344 56 Y C -0.346 175.076 175.900 -0.796 0.000 1.012 56 Y CA -0.250 57.628 58.100 -0.370 0.000 1.068 56 Y CB 1.431 39.893 38.460 0.004 0.000 1.249 56 Y HN 0.297 nan 8.280 nan 0.000 0.468 57 Y N -0.131 120.056 120.300 -0.188 0.000 2.457 57 Y HA 0.456 5.013 4.550 0.011 0.000 0.343 57 Y C -0.600 174.968 175.900 -0.553 0.000 0.994 57 Y CA -1.475 56.376 58.100 -0.415 0.000 1.031 57 Y CB 1.999 40.031 38.460 -0.714 0.000 1.246 57 Y HN 0.531 nan 8.280 nan 0.000 0.449 58 E N 2.592 122.762 120.200 -0.051 0.000 2.195 58 E HA 0.437 4.794 4.350 0.011 0.000 0.271 58 E C -1.516 175.245 176.600 0.269 0.000 0.923 58 E CA -0.913 55.473 56.400 -0.024 0.000 0.790 58 E CB 2.773 32.468 29.700 -0.008 0.000 1.155 58 E HN 0.692 nan 8.360 nan 0.000 0.402 59 W N 3.486 124.773 121.300 -0.022 0.000 3.129 59 W HA 0.331 4.997 4.660 0.010 0.000 0.333 59 W C -3.081 173.309 176.519 -0.215 0.000 1.141 59 W CA -2.531 54.823 57.345 0.015 0.000 1.224 59 W CB 2.055 31.685 29.460 0.283 0.000 1.393 59 W HN 0.422 nan 8.180 nan 0.000 0.499 60 P HA 0.198 nan 4.420 nan 0.000 0.271 60 P C -0.678 176.145 177.300 -0.794 0.000 1.216 60 P CA 0.305 62.782 63.100 -1.038 0.000 0.776 60 P CB 1.299 32.145 31.700 -1.423 0.000 0.881 61 I N 3.118 123.402 120.570 -0.477 0.000 2.465 61 I HA 0.342 4.518 4.170 0.011 0.000 0.291 61 I C -1.168 174.821 176.117 -0.214 0.000 1.014 61 I CA -1.169 59.927 61.300 -0.340 0.000 1.093 61 I CB 0.999 38.697 38.000 -0.503 0.000 1.267 61 I HN 0.092 nan 8.210 nan 0.000 0.431 62 L N 6.444 127.636 121.223 -0.051 0.000 2.325 62 L HA 0.360 4.707 4.340 0.011 0.000 0.279 62 L C 1.489 178.527 176.870 0.279 0.000 1.054 62 L CA -0.443 54.452 54.840 0.091 0.000 0.804 62 L CB 1.897 43.999 42.059 0.072 0.000 1.200 62 L HN 0.784 nan 8.230 nan 0.000 0.436 63 S N -0.146 115.693 115.700 0.231 0.000 2.419 63 S HA -0.183 4.294 4.470 0.011 0.000 0.233 63 S C 1.873 176.522 174.600 0.083 0.000 1.016 63 S CA 1.133 59.410 58.200 0.129 0.000 0.974 63 S CB -0.322 62.882 63.200 0.007 0.000 0.786 63 S HN 0.824 nan 8.310 nan 0.000 0.492 64 S N 0.983 116.733 115.700 0.084 0.000 2.423 64 S HA 0.268 4.745 4.470 0.011 0.000 0.231 64 S C 1.898 176.544 174.600 0.077 0.000 1.014 64 S CA 1.128 59.365 58.200 0.062 0.000 0.965 64 S CB -1.066 62.167 63.200 0.055 0.000 0.785 64 S HN 1.591 nan 8.310 nan 0.000 0.495 65 G N 0.811 109.681 108.800 0.117 0.000 2.232 65 G HA2 -0.185 3.782 3.960 0.011 0.000 0.226 65 G HA3 -0.185 3.782 3.960 0.011 0.000 0.226 65 G C -0.337 174.620 174.900 0.096 0.000 0.996 65 G CA 0.053 45.221 45.100 0.115 0.000 0.626 65 G HN 0.558 nan 8.290 nan 0.000 0.509 66 D N 0.592 121.043 120.400 0.086 0.000 2.399 66 D HA 0.397 5.044 4.640 0.011 0.000 0.241 66 D C 0.683 177.047 176.300 0.107 0.000 1.133 66 D CA -0.030 54.018 54.000 0.080 0.000 0.890 66 D CB 1.924 42.762 40.800 0.064 0.000 1.201 66 D HN 0.113 nan 8.370 nan 0.000 0.432 67 V N 2.383 122.370 119.914 0.121 0.000 2.583 67 V HA -0.059 4.068 4.120 0.011 0.000 0.287 67 V C -0.035 176.176 176.094 0.196 0.000 1.051 67 V CA -0.482 61.939 62.300 0.202 0.000 1.010 67 V CB 0.672 32.631 31.823 0.226 0.000 0.988 67 V HN 0.388 nan 8.190 nan 0.000 0.478 68 Y N 4.673 125.013 120.300 0.066 0.000 2.632 68 Y HA 0.129 4.687 4.550 0.013 0.000 0.329 68 Y C 1.285 177.237 175.900 0.087 0.000 1.174 68 Y CA 0.677 58.730 58.100 -0.079 0.000 1.469 68 Y CB 1.017 39.164 38.460 -0.521 0.000 1.242 68 Y HN 0.700 nan 8.280 nan 0.000 0.540 69 S N 3.025 118.366 115.700 -0.598 0.000 2.733 69 S HA 0.641 5.118 4.470 0.011 0.000 0.247 69 S C 0.418 174.682 174.600 -0.560 0.000 1.043 69 S CA 0.091 58.042 58.200 -0.414 0.000 1.066 69 S CB -0.057 63.055 63.200 -0.147 0.000 1.045 69 S HN 1.463 nan 8.310 nan 0.000 0.586 70 G N -0.599 107.544 108.800 -1.095 0.000 2.361 70 G HA2 0.487 4.454 3.960 0.011 0.000 0.331 70 G HA3 0.487 4.454 3.960 0.011 0.000 0.331 70 G C 0.100 174.849 174.900 -0.252 0.000 1.324 70 G CA -0.124 44.686 45.100 -0.483 0.000 0.984 70 G HN 1.765 nan 8.290 nan 0.000 0.586 71 G N -1.130 107.682 108.800 0.020 0.000 2.632 71 G HA2 0.271 4.238 3.960 0.011 0.000 0.224 71 G HA3 0.271 4.238 3.960 0.011 0.000 0.224 71 G C 0.619 175.663 174.900 0.239 0.000 1.341 71 G CA 0.839 45.996 45.100 0.094 0.000 0.880 71 G HN 2.316 nan 8.290 nan 0.000 0.566 72 S N 1.339 117.145 115.700 0.177 0.000 2.516 72 S HA 0.479 4.956 4.470 0.011 0.000 0.282 72 S C -0.120 174.586 174.600 0.177 0.000 1.286 72 S CA 0.050 58.344 58.200 0.157 0.000 1.066 72 S CB 0.957 64.209 63.200 0.086 0.000 0.884 72 S HN 0.639 nan 8.310 nan 0.000 0.491 73 P HA 0.250 nan 4.420 nan 0.000 0.251 73 P C 0.922 178.080 177.300 -0.238 0.000 1.223 73 P CA 0.571 63.459 63.100 -0.353 0.000 0.796 73 P CB -0.539 30.801 31.700 -0.602 0.000 1.068 74 G N 0.744 109.500 108.800 -0.073 0.000 2.645 74 G HA2 -0.125 3.842 3.960 0.011 0.000 0.239 74 G HA3 -0.125 3.842 3.960 0.011 0.000 0.239 74 G C 0.726 175.622 174.900 -0.006 0.000 1.331 74 G CA -0.104 44.980 45.100 -0.027 0.000 0.890 74 G HN 0.364 nan 8.290 nan 0.000 0.572 75 A N -0.791 122.052 122.820 0.039 0.000 2.303 75 A HA 0.489 4.815 4.320 0.011 0.000 0.217 75 A C 0.562 178.208 177.584 0.103 0.000 1.205 75 A CA 1.312 53.421 52.037 0.119 0.000 0.875 75 A CB 0.162 19.236 19.000 0.123 0.000 0.910 75 A HN 0.605 nan 8.150 nan 0.000 0.501 76 D N 0.689 121.096 120.400 0.012 0.000 2.193 76 D HA 0.598 5.245 4.640 0.011 0.000 0.249 76 D C -0.037 176.141 176.300 -0.204 0.000 1.034 76 D CA -0.004 53.963 54.000 -0.054 0.000 0.902 76 D CB 1.009 41.815 40.800 0.011 0.000 1.182 76 D HN 0.061 nan 8.370 nan 0.000 0.436 77 R N 0.424 120.775 120.500 -0.247 0.000 2.668 77 R HA 0.507 4.854 4.340 0.011 0.000 0.272 77 R C -1.171 174.915 176.300 -0.358 0.000 1.019 77 R CA -0.920 54.988 56.100 -0.320 0.000 0.894 77 R CB 1.434 31.544 30.300 -0.317 0.000 1.228 77 R HN 0.174 nan 8.270 nan 0.000 0.460 78 V N 1.964 121.718 119.914 -0.267 0.000 2.472 78 V HA 0.401 4.527 4.120 0.011 0.000 0.290 78 V C -0.062 175.910 176.094 -0.203 0.000 1.037 78 V CA -0.731 61.441 62.300 -0.213 0.000 0.908 78 V CB 1.908 33.715 31.823 -0.027 0.000 0.985 78 V HN 0.411 nan 8.190 nan 0.000 0.454 79 V N 6.239 125.938 119.914 -0.358 0.000 2.384 79 V HA 0.589 4.716 4.120 0.011 0.000 0.287 79 V C -0.433 175.500 176.094 -0.267 0.000 1.020 79 V CA -0.484 61.518 62.300 -0.497 0.000 0.850 79 V CB 0.992 32.278 31.823 -0.895 0.000 0.987 79 V HN 0.773 nan 8.190 nan 0.000 0.436 80 F N 3.154 123.063 119.950 -0.069 0.000 2.611 80 F HA 0.858 5.391 4.527 0.010 0.000 0.324 80 F C -0.346 175.568 175.800 0.190 0.000 1.061 80 F CA -1.190 56.819 58.000 0.015 0.000 0.954 80 F CB 1.441 40.454 39.000 0.021 0.000 1.301 80 F HN 0.475 nan 8.300 nan 0.000 0.482 81 N N -0.031 118.899 118.700 0.383 0.000 2.563 81 N HA 0.226 4.972 4.740 0.011 0.000 0.288 81 N C 0.369 176.125 175.510 0.410 0.000 1.246 81 N CA -0.507 52.711 53.050 0.280 0.000 0.946 81 N CB 0.942 39.508 38.487 0.132 0.000 1.213 81 N HN 0.807 nan 8.380 nan 0.000 0.578 82 E N -0.622 119.772 120.200 0.324 0.000 2.273 82 E HA -0.094 4.263 4.350 0.011 0.000 0.198 82 E C 0.140 176.947 176.600 0.344 0.000 1.002 82 E CA 1.214 57.848 56.400 0.390 0.000 0.828 82 E CB -0.183 29.680 29.700 0.271 0.000 0.747 82 E HN 0.500 nan 8.360 nan 0.000 0.491 83 N N 0.589 119.386 118.700 0.161 0.000 2.251 83 N HA -0.018 4.728 4.740 0.011 0.000 0.217 83 N C -0.257 175.132 175.510 -0.202 0.000 1.124 83 N CA 0.184 53.240 53.050 0.011 0.000 0.843 83 N CB 0.288 38.784 38.487 0.015 0.000 1.024 83 N HN 0.098 nan 8.380 nan 0.000 0.501 84 N N 1.397 119.887 118.700 -0.351 0.000 2.735 84 N HA -0.207 4.540 4.740 0.011 0.000 0.248 84 N C -1.090 174.268 175.510 -0.252 0.000 1.083 84 N CA 0.711 53.380 53.050 -0.634 0.000 0.703 84 N CB -1.264 36.434 38.487 -1.315 0.000 1.005 84 N HN 0.448 nan 8.380 nan 0.000 0.550 85 Q N 0.089 119.850 119.800 -0.064 0.000 2.282 85 Q HA 0.465 4.812 4.340 0.011 0.000 0.260 85 Q C -0.158 175.855 176.000 0.023 0.000 0.964 85 Q CA -1.034 54.754 55.803 -0.026 0.000 0.880 85 Q CB 1.838 30.579 28.738 0.004 0.000 1.286 85 Q HN 0.326 nan 8.270 nan 0.000 0.445 86 L N 1.650 122.861 121.223 -0.020 0.000 2.360 86 L HA 0.262 4.609 4.340 0.011 0.000 0.276 86 L C 0.345 177.143 176.870 -0.119 0.000 1.121 86 L CA 0.600 55.408 54.840 -0.052 0.000 0.845 86 L CB 0.805 42.819 42.059 -0.075 0.000 1.143 86 L HN 0.867 nan 8.230 nan 0.000 0.452 87 A N 3.539 126.190 122.820 -0.282 0.000 1.942 87 A HA 0.689 5.016 4.320 0.011 0.000 0.209 87 A C 0.916 178.044 177.584 -0.759 0.000 1.214 87 A CA 0.834 52.510 52.037 -0.601 0.000 0.686 87 A CB -0.420 17.950 19.000 -1.049 0.000 0.871 87 A HN 1.020 nan 8.150 nan 0.000 0.460 88 G N -2.525 105.864 108.800 -0.685 0.000 2.317 88 G HA2 0.437 4.403 3.960 0.011 0.000 0.293 88 G HA3 0.437 4.403 3.960 0.011 0.000 0.293 88 G C -1.854 172.740 174.900 -0.511 0.000 1.287 88 G CA 0.053 44.864 45.100 -0.481 0.000 0.850 88 G HN 0.654 nan 8.290 nan 0.000 0.515 89 V N 1.280 120.934 119.914 -0.433 0.000 2.483 89 V HA 0.692 4.818 4.120 0.011 0.000 0.297 89 V C 0.321 176.208 176.094 -0.344 0.000 1.027 89 V CA -0.531 61.492 62.300 -0.461 0.000 0.855 89 V CB 0.970 32.411 31.823 -0.637 0.000 0.995 89 V HN 0.990 nan 8.190 nan 0.000 0.424 90 I N 1.216 121.547 120.570 -0.399 0.000 3.067 90 I HA 0.966 5.143 4.170 0.011 0.000 0.312 90 I C -0.474 175.548 176.117 -0.159 0.000 1.073 90 I CA -0.530 60.558 61.300 -0.353 0.000 1.016 90 I CB 2.683 40.322 38.000 -0.601 0.000 1.227 90 I HN 0.561 nan 8.210 nan 0.000 0.456 91 T N -0.536 114.040 114.554 0.036 0.000 2.889 91 T HA 0.384 4.740 4.350 0.011 0.000 0.315 91 T C -0.052 174.784 174.700 0.226 0.000 1.291 91 T CA -0.362 61.831 62.100 0.156 0.000 1.028 91 T CB 1.268 70.196 68.868 0.101 0.000 1.235 91 T HN 0.732 nan 8.240 nan 0.000 0.491 92 H N 1.473 120.649 119.070 0.177 0.000 2.551 92 H HA 0.195 4.758 4.556 0.012 0.000 0.266 92 H C 0.743 176.093 175.328 0.037 0.000 0.964 92 H CA 0.483 56.535 56.048 0.008 0.000 1.180 92 H CB 0.224 29.934 29.762 -0.086 0.000 1.408 92 H HN 0.477 nan 8.280 nan 0.000 0.563 93 T N 0.405 115.057 114.554 0.163 0.000 2.871 93 T HA 0.196 4.552 4.350 0.011 0.000 0.296 93 T C 1.163 175.918 174.700 0.092 0.000 0.998 93 T CA 1.044 63.207 62.100 0.106 0.000 1.162 93 T CB 0.266 69.185 68.868 0.085 0.000 0.947 93 T HN 0.641 nan 8.240 nan 0.000 0.536 94 G N 1.949 110.793 108.800 0.072 0.000 2.143 94 G HA2 0.006 3.973 3.960 0.011 0.000 0.248 94 G HA3 0.006 3.973 3.960 0.011 0.000 0.248 94 G C 0.078 175.023 174.900 0.076 0.000 0.991 94 G CA -0.069 45.069 45.100 0.065 0.000 0.689 94 G HN 1.192 nan 8.290 nan 0.000 0.522 95 A N -0.239 122.633 122.820 0.086 0.000 2.386 95 A HA 0.902 5.229 4.320 0.011 0.000 0.311 95 A C 0.354 177.974 177.584 0.060 0.000 1.068 95 A CA 0.550 52.642 52.037 0.091 0.000 0.743 95 A CB 1.287 20.366 19.000 0.133 0.000 1.258 95 A HN 1.730 nan 8.150 nan 0.000 0.429 96 S N 1.341 117.067 115.700 0.043 0.000 2.592 96 S HA 0.565 5.042 4.470 0.011 0.000 0.271 96 S C 1.284 175.882 174.600 -0.003 0.000 1.326 96 S CA 0.022 58.230 58.200 0.013 0.000 1.024 96 S CB 0.817 64.021 63.200 0.007 0.000 0.921 96 S HN 2.486 nan 8.310 nan 0.000 0.527 97 G N 2.196 110.972 108.800 -0.039 0.000 2.678 97 G HA2 -0.493 3.473 3.960 0.011 0.000 0.362 97 G HA3 -0.493 3.473 3.960 0.011 0.000 0.362 97 G C 0.889 175.725 174.900 -0.108 0.000 1.169 97 G CA 1.060 46.115 45.100 -0.077 0.000 0.933 97 G HN 1.699 nan 8.290 nan 0.000 0.587 98 N N 0.911 119.578 118.700 -0.055 0.000 2.314 98 N HA 0.356 5.102 4.740 0.011 0.000 0.200 98 N C 0.744 176.319 175.510 0.108 0.000 1.135 98 N CA 1.027 54.085 53.050 0.013 0.000 0.835 98 N CB -0.197 38.311 38.487 0.035 0.000 0.989 98 N HN 0.687 nan 8.380 nan 0.000 0.478 99 N N -0.532 118.227 118.700 0.099 0.000 2.424 99 N HA 0.632 5.379 4.740 0.011 0.000 0.257 99 N C -1.004 174.516 175.510 0.018 0.000 1.250 99 N CA 0.202 53.361 53.050 0.180 0.000 0.946 99 N CB 0.403 38.985 38.487 0.158 0.000 1.175 99 N HN 0.331 nan 8.380 nan 0.000 0.477 100 F N -0.601 119.511 119.950 0.271 0.000 2.603 100 F HA 0.579 5.109 4.527 0.005 0.000 0.317 100 F C -0.121 175.885 175.800 0.343 0.000 1.066 100 F CA -0.897 57.233 58.000 0.216 0.000 0.941 100 F CB 1.377 40.516 39.000 0.232 0.000 1.291 100 F HN 0.131 nan 8.300 nan 0.000 0.472 101 V N -1.464 118.713 119.914 0.437 0.000 2.962 101 V HA 0.630 4.756 4.120 0.011 0.000 0.313 101 V C -0.753 175.315 176.094 -0.044 0.000 1.099 101 V CA -0.857 61.599 62.300 0.260 0.000 0.971 101 V CB 1.887 33.812 31.823 0.170 0.000 1.028 101 V HN 0.781 nan 8.190 nan 0.000 0.430 102 E N 1.201 121.234 120.200 -0.278 0.000 2.313 102 E HA 0.391 4.748 4.350 0.011 0.000 0.272 102 E C -0.718 175.800 176.600 -0.138 0.000 1.038 102 E CA -0.524 55.626 56.400 -0.418 0.000 0.863 102 E CB 1.590 30.989 29.700 -0.501 0.000 1.060 102 E HN 0.894 nan 8.360 nan 0.000 0.402 103 c N 2.296 120.840 118.600 -0.094 0.000 2.605 103 c HA 0.199 4.776 4.570 0.011 0.000 0.404 103 c C 1.168 175.296 174.090 0.063 0.000 1.284 103 c CA -0.524 55.827 56.329 0.036 0.000 2.199 103 c CB -0.205 42.366 42.510 0.102 0.000 2.647 103 c HN 0.723 nan 8.230 nan 0.000 0.604 104 T N 0.000 114.590 114.554 0.060 0.000 3.816 104 T HA 0.000 4.357 4.350 0.011 0.000 0.228 104 T CA 0.000 62.114 62.100 0.023 0.000 1.349 104 T CB 0.000 68.875 68.868 0.011 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658