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 3g6e_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 Q N 1.500 121.278 119.800 -0.038 0.000 2.241 2 Q HA 0.726 5.066 4.340 -0.000 0.000 0.254 2 Q C -1.525 174.437 176.000 -0.063 0.000 0.917 2 Q CA -0.323 55.443 55.803 -0.062 0.000 0.919 2 Q CB 2.223 30.943 28.738 -0.030 0.000 1.237 2 Q HN 0.796 nan 8.270 nan 0.000 0.434 3 M N 4.086 123.622 119.600 -0.108 0.000 2.327 3 M HA 0.400 4.880 4.480 -0.000 0.000 0.298 3 M C -2.634 173.695 176.300 0.048 0.000 1.065 3 M CA -1.945 53.312 55.300 -0.071 0.000 0.916 3 M CB 2.432 34.924 32.600 -0.181 0.000 1.630 3 M HN 0.170 nan 8.290 nan 0.000 0.442 4 P HA 0.195 nan 4.420 nan 0.000 0.282 4 P C -0.506 176.942 177.300 0.247 0.000 1.262 4 P CA -0.096 63.062 63.100 0.097 0.000 0.773 4 P CB 1.224 32.928 31.700 0.006 0.000 0.879 5 R N 4.493 125.156 120.500 0.272 0.000 2.091 5 R HA -0.077 4.263 4.340 -0.000 0.000 0.238 5 R C 0.468 176.909 176.300 0.235 0.000 1.136 5 R CA 1.665 57.887 56.100 0.204 0.000 0.959 5 R CB -0.044 30.300 30.300 0.075 0.000 0.856 5 R HN 0.461 nan 8.270 nan 0.000 0.437 6 R N -0.746 119.913 120.500 0.265 0.000 2.561 6 R HA 0.418 4.758 4.340 -0.000 0.000 0.297 6 R C -1.306 175.255 176.300 0.436 0.000 0.969 6 R CA -0.569 55.708 56.100 0.295 0.000 0.879 6 R CB 1.808 32.203 30.300 0.158 0.000 1.178 6 R HN 0.187 nan 8.270 nan 0.000 0.445 7 F N -1.147 118.893 119.950 0.151 0.000 2.719 7 F HA 0.438 4.965 4.527 0.000 0.000 0.309 7 F C -1.351 174.551 175.800 0.170 0.000 1.138 7 F CA -1.387 56.701 58.000 0.146 0.000 0.943 7 F CB 1.476 40.561 39.000 0.142 0.000 1.304 7 F HN 0.195 nan 8.300 nan 0.000 0.445 8 N N 2.072 120.827 118.700 0.092 0.000 2.430 8 N HA 0.417 5.157 4.740 -0.000 0.000 0.265 8 N C -0.697 174.752 175.510 -0.100 0.000 1.100 8 N CA 0.336 53.398 53.050 0.019 0.000 0.961 8 N CB 1.715 40.290 38.487 0.146 0.000 1.075 8 N HN 0.830 nan 8.380 nan 0.000 0.478 9 T N 1.047 115.427 114.554 -0.291 0.000 2.739 9 T HA 0.168 4.518 4.350 -0.000 0.000 0.303 9 T C -1.391 172.863 174.700 -0.745 0.000 1.389 9 T CA -0.571 61.223 62.100 -0.510 0.000 1.001 9 T CB 0.385 68.902 68.868 -0.584 0.000 1.436 9 T HN 0.303 nan 8.240 nan 0.000 0.500 10 Y N 1.264 120.979 120.300 -0.975 0.000 2.497 10 Y HA 0.471 5.021 4.550 -0.000 0.000 0.334 10 Y C 0.263 175.877 175.900 -0.477 0.000 1.199 10 Y CA -0.354 57.318 58.100 -0.713 0.000 1.425 10 Y CB 0.390 38.581 38.460 -0.448 0.000 1.291 10 Y HN 0.699 nan 8.280 nan 0.000 0.562 11 C N 10.135 128.923 119.300 -0.853 0.000 2.301 11 C HA 0.441 4.901 4.460 -0.000 0.000 0.323 11 C C -1.354 173.019 174.990 -1.028 0.000 1.265 11 C CA -2.163 56.490 59.018 -0.608 0.000 1.503 11 C CB 0.381 28.017 27.740 -0.172 0.000 2.195 11 C HN 0.819 nan 8.230 nan 0.000 0.477 12 P HA -0.068 nan 4.420 nan 0.000 0.233 12 P C 0.792 177.804 177.300 -0.480 0.000 1.167 12 P CA 1.353 64.070 63.100 -0.637 0.000 0.770 12 P CB 0.055 31.434 31.700 -0.535 0.000 0.837 13 H N -1.303 117.650 119.070 -0.194 0.000 2.361 13 H HA 0.075 4.631 4.556 -0.000 0.000 0.308 13 H C 2.057 177.320 175.328 -0.109 0.000 1.053 13 H CA 0.542 56.528 56.048 -0.103 0.000 1.377 13 H CB -1.033 28.694 29.762 -0.058 0.000 1.434 13 H HN 0.172 nan 8.280 nan 0.000 0.548 14 C N 0.979 120.251 119.300 -0.046 0.000 2.481 14 C HA 0.019 4.479 4.460 -0.000 0.000 0.275 14 C C 1.316 176.249 174.990 -0.094 0.000 1.419 14 C CA 0.386 59.367 59.018 -0.063 0.000 1.773 14 C CB -1.290 26.406 27.740 -0.074 0.000 1.862 14 C HN 0.653 nan 8.230 nan 0.000 0.530 15 N N 1.082 119.660 118.700 -0.203 0.000 2.776 15 N HA -0.159 4.580 4.740 -0.000 0.000 0.250 15 N C -0.366 175.135 175.510 -0.014 0.000 1.112 15 N CA 1.571 54.544 53.050 -0.129 0.000 0.733 15 N CB -0.983 37.513 38.487 0.014 0.000 1.097 15 N HN 0.914 nan 8.380 nan 0.000 0.558 16 E N -1.416 118.706 120.200 -0.130 0.000 2.430 16 E HA 0.308 4.658 4.350 -0.000 0.000 0.279 16 E C -1.274 175.369 176.600 0.072 0.000 1.003 16 E CA -0.808 55.644 56.400 0.087 0.000 0.801 16 E CB 0.667 30.411 29.700 0.072 0.000 1.313 16 E HN 0.114 nan 8.360 nan 0.000 0.459 17 H N 0.434 119.550 119.070 0.077 0.000 2.803 17 H HA 0.366 4.922 4.556 -0.000 0.000 0.330 17 H C -0.620 174.738 175.328 0.049 0.000 1.057 17 H CA 0.605 56.702 56.048 0.081 0.000 1.458 17 H CB 1.026 30.846 29.762 0.096 0.000 1.470 17 H HN 0.357 nan 8.280 nan 0.000 0.560 18 Q N 0.773 120.637 119.800 0.107 0.000 2.553 18 Q HA 0.231 4.571 4.340 -0.000 0.000 0.293 18 Q C -1.076 174.979 176.000 0.091 0.000 1.038 18 Q CA -0.847 54.992 55.803 0.061 0.000 0.777 18 Q CB 1.790 30.502 28.738 -0.043 0.000 1.487 18 Q HN 0.698 nan 8.270 nan 0.000 0.426 19 E N 1.254 121.463 120.200 0.015 0.000 2.070 19 E HA 0.140 4.490 4.350 -0.000 0.000 0.282 19 E C -0.955 175.618 176.600 -0.045 0.000 1.104 19 E CA -0.107 56.305 56.400 0.020 0.000 0.876 19 E CB 0.242 29.956 29.700 0.024 0.000 1.055 19 E HN 0.497 nan 8.360 nan 0.000 0.401 20 H N 2.367 121.343 119.070 -0.156 0.000 2.482 20 H HA 0.231 4.787 4.556 -0.000 0.000 0.344 20 H C -0.289 175.039 175.328 -0.001 0.000 1.151 20 H CA -0.392 55.599 56.048 -0.096 0.000 1.300 20 H CB 1.099 30.779 29.762 -0.138 0.000 1.494 20 H HN 0.454 nan 8.280 nan 0.000 0.542 21 E N 1.887 122.162 120.200 0.125 0.000 2.171 21 E HA 0.371 4.721 4.350 -0.000 0.000 0.271 21 E C -1.188 175.454 176.600 0.070 0.000 0.916 21 E CA -0.861 55.593 56.400 0.090 0.000 0.774 21 E CB 1.276 30.978 29.700 0.002 0.000 1.128 21 E HN 0.331 nan 8.360 nan 0.000 0.403 22 V N 3.686 123.631 119.914 0.053 0.000 2.427 22 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 22 V C 0.017 175.942 176.094 -0.282 0.000 1.034 22 V CA -0.512 61.743 62.300 -0.075 0.000 0.893 22 V CB 1.283 33.203 31.823 0.161 0.000 0.982 22 V HN 0.699 nan 8.190 nan 0.000 0.452 23 E N 3.028 123.073 120.200 -0.257 0.000 2.340 23 E HA 0.449 4.799 4.350 -0.000 0.000 0.273 23 E C -1.119 175.406 176.600 -0.124 0.000 0.891 23 E CA -0.951 55.291 56.400 -0.262 0.000 0.757 23 E CB 2.223 31.813 29.700 -0.183 0.000 1.231 23 E HN 0.626 nan 8.360 nan 0.000 0.439 24 K N 1.686 122.055 120.400 -0.052 0.000 2.298 24 K HA 0.217 4.537 4.320 -0.000 0.000 0.280 24 K C -0.600 175.986 176.600 -0.024 0.000 1.032 24 K CA -0.481 55.817 56.287 0.018 0.000 0.958 24 K CB 1.310 33.859 32.500 0.082 0.000 0.978 24 K HN 0.257 nan 8.250 nan 0.000 0.472 25 V N 4.968 124.868 119.914 -0.023 0.000 2.409 25 V HA 0.010 4.130 4.120 -0.000 0.000 0.270 25 V C 0.711 176.798 176.094 -0.012 0.000 1.019 25 V CA 0.204 62.493 62.300 -0.018 0.000 1.066 25 V CB -0.298 31.519 31.823 -0.009 0.000 1.021 25 V HN 0.617 nan 8.190 nan 0.000 0.476 26 R N 3.229 123.721 120.500 -0.014 0.000 2.340 26 R HA 0.266 4.606 4.340 -0.000 0.000 0.300 26 R C 0.360 176.657 176.300 -0.005 0.000 1.069 26 R CA -0.259 55.835 56.100 -0.010 0.000 0.984 26 R CB 0.760 31.052 30.300 -0.014 0.000 1.003 26 R HN 0.700 nan 8.270 nan 0.000 0.459 27 S N 1.528 117.227 115.700 -0.003 0.000 2.515 27 S HA 0.060 4.530 4.470 -0.000 0.000 0.285 27 S C 0.451 175.052 174.600 0.002 0.000 1.265 27 S CA -0.430 57.771 58.200 0.001 0.000 1.079 27 S CB 0.972 64.172 63.200 0.002 0.000 0.877 27 S HN 0.714 nan 8.310 nan 0.000 0.493 28 G N 2.869 111.672 108.800 0.005 0.000 2.403 28 G HA2 0.280 4.240 3.960 -0.000 0.000 0.259 28 G HA3 0.280 4.240 3.960 -0.000 0.000 0.259 28 G C -0.042 174.862 174.900 0.006 0.000 1.244 28 G CA -0.616 44.487 45.100 0.005 0.000 0.849 28 G HN 0.662 nan 8.290 nan 0.000 0.532 29 R N 1.434 121.937 120.500 0.004 0.000 2.623 29 R HA 0.070 4.410 4.340 -0.000 0.000 0.271 29 R C 0.498 176.802 176.300 0.007 0.000 1.043 29 R CA 0.097 56.199 56.100 0.004 0.000 1.083 29 R CB 0.401 30.701 30.300 0.001 0.000 0.974 29 R HN 0.607 nan 8.270 nan 0.000 0.436 30 Q N 0.449 120.253 119.800 0.007 0.000 2.340 30 Q HA 0.040 4.380 4.340 -0.000 0.000 0.249 30 Q C 1.073 177.076 176.000 0.006 0.000 0.957 30 Q CA 0.122 55.930 55.803 0.009 0.000 0.882 30 Q CB 1.510 30.254 28.738 0.010 0.000 1.235 30 Q HN 0.772 nan 8.270 nan 0.000 0.439 31 T N -2.193 112.366 114.554 0.008 0.000 3.009 31 T HA 0.131 4.481 4.350 -0.000 0.000 0.258 31 T C 1.254 175.953 174.700 -0.001 0.000 1.063 31 T CA 0.442 62.544 62.100 0.005 0.000 1.139 31 T CB 0.001 68.875 68.868 0.010 0.000 0.890 31 T HN 0.936 nan 8.240 nan 0.000 0.471 32 G N 1.325 110.124 108.800 -0.002 0.000 2.147 32 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 32 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 32 G C 0.468 175.358 174.900 -0.017 0.000 1.005 32 G CA 0.468 45.559 45.100 -0.015 0.000 0.713 32 G HN 0.545 nan 8.290 nan 0.000 0.515 33 M N -1.295 118.304 119.600 -0.000 0.000 2.347 33 M HA 0.267 4.747 4.480 -0.000 0.000 0.324 33 M C 1.031 177.349 176.300 0.031 0.000 1.028 33 M CA -0.095 55.209 55.300 0.007 0.000 0.988 33 M CB 0.584 33.191 32.600 0.011 0.000 1.528 33 M HN 0.064 nan 8.290 nan 0.000 0.550 34 K N -0.320 120.105 120.400 0.042 0.000 2.120 34 K HA -0.002 4.318 4.320 -0.000 0.000 0.245 34 K C 0.371 177.043 176.600 0.120 0.000 1.024 34 K CA -0.048 56.296 56.287 0.095 0.000 0.906 34 K CB 0.440 33.003 32.500 0.105 0.000 1.051 34 K HN 0.152 nan 8.250 nan 0.000 0.491 35 W N 1.459 122.769 121.300 0.016 0.000 2.338 35 W HA -0.213 4.447 4.660 0.000 0.000 0.304 35 W C 1.426 177.964 176.519 0.031 0.000 1.212 35 W CA 1.263 58.621 57.345 0.021 0.000 1.264 35 W CB -0.187 29.291 29.460 0.029 0.000 1.142 35 W HN 0.592 nan 8.180 nan 0.000 0.512 36 I N 1.221 121.767 120.570 -0.039 0.000 2.361 36 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 36 I C 1.903 177.860 176.117 -0.267 0.000 1.133 36 I CA 2.032 63.197 61.300 -0.224 0.000 1.413 36 I CB -0.606 37.445 38.000 0.086 0.000 1.073 36 I HN 0.001 nan 8.210 nan 0.000 0.424 37 D N -0.010 120.284 120.400 -0.177 0.000 2.183 37 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 37 D C 2.165 178.308 176.300 -0.262 0.000 0.969 37 D CA 0.832 54.719 54.000 -0.188 0.000 0.842 37 D CB -0.099 40.643 40.800 -0.096 0.000 0.957 37 D HN 0.436 nan 8.370 nan 0.000 0.484 38 R N 0.571 120.910 120.500 -0.268 0.000 2.153 38 R HA -0.008 4.332 4.340 -0.000 0.000 0.218 38 R C 2.267 178.344 176.300 -0.373 0.000 1.072 38 R CA 0.415 56.360 56.100 -0.257 0.000 0.990 38 R CB -0.065 30.132 30.300 -0.170 0.000 0.889 38 R HN 0.200 nan 8.270 nan 0.000 0.452 39 Q N 0.854 120.309 119.800 -0.575 0.000 2.187 39 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 39 Q C 2.095 177.658 176.000 -0.728 0.000 0.957 39 Q CA 0.895 56.344 55.803 -0.590 0.000 0.857 39 Q CB 0.195 28.456 28.738 -0.795 0.000 0.929 39 Q HN 0.185 nan 8.270 nan 0.000 0.453 40 R N 0.308 120.204 120.500 -1.007 0.000 2.092 40 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 40 R C 1.642 177.524 176.300 -0.696 0.000 1.119 40 R CA 1.503 56.762 56.100 -1.402 0.000 0.970 40 R CB 0.150 29.881 30.300 -0.949 0.000 0.864 40 R HN 0.303 nan 8.270 nan 0.000 0.440 41 E N -0.460 119.477 120.200 -0.439 0.000 2.076 41 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 41 E C 2.211 178.687 176.600 -0.207 0.000 0.979 41 E CA 0.735 56.978 56.400 -0.261 0.000 0.807 41 E CB 0.082 29.667 29.700 -0.191 0.000 0.761 41 E HN 0.276 nan 8.360 nan 0.000 0.454 42 R N 0.737 121.110 120.500 -0.212 0.000 2.062 42 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 42 R C 1.445 177.691 176.300 -0.091 0.000 1.136 42 R CA 1.158 57.181 56.100 -0.128 0.000 0.948 42 R CB -0.151 30.085 30.300 -0.108 0.000 0.845 42 R HN 0.066 nan 8.270 nan 0.000 0.430 43 N N 0.238 118.877 118.700 -0.102 0.000 2.434 43 N HA 0.009 4.749 4.740 -0.000 0.000 0.196 43 N C -0.705 174.825 175.510 0.034 0.000 1.183 43 N CA 0.403 53.463 53.050 0.017 0.000 0.849 43 N CB 0.619 39.210 38.487 0.173 0.000 0.992 43 N HN -0.054 nan 8.380 nan 0.000 0.460 44 S N -0.294 115.375 115.700 -0.052 0.000 2.448 44 S HA 0.714 5.184 4.470 -0.000 0.000 0.320 44 S C 0.641 175.228 174.600 -0.021 0.000 1.071 44 S CA -0.783 57.401 58.200 -0.026 0.000 1.113 44 S CB 1.668 64.818 63.200 -0.084 0.000 0.972 44 S HN 0.390 nan 8.310 nan 0.000 0.465 45 G N 2.101 110.903 108.800 0.002 0.000 3.253 45 G HA2 0.590 4.550 3.960 -0.000 0.000 0.175 45 G HA3 0.590 4.550 3.960 -0.000 0.000 0.175 45 G C -0.721 174.182 174.900 0.004 0.000 1.098 45 G CA -0.789 44.310 45.100 -0.001 0.000 0.790 45 G HN 0.597 nan 8.290 nan 0.000 0.648 46 I N 1.880 122.453 120.570 0.005 0.000 2.496 46 I HA 0.434 4.604 4.170 -0.000 0.000 0.285 46 I C 1.205 177.328 176.117 0.010 0.000 1.080 46 I CA 1.185 62.488 61.300 0.005 0.000 1.404 46 I CB 0.453 38.455 38.000 0.004 0.000 1.403 46 I HN 1.106 nan 8.210 nan 0.000 0.539 47 G N 5.362 114.168 108.800 0.009 0.000 2.542 47 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 47 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 47 G C -0.278 174.633 174.900 0.017 0.000 1.286 47 G CA -0.303 44.804 45.100 0.012 0.000 0.904 47 G HN 0.788 nan 8.290 nan 0.000 0.577 48 N N 0.877 119.587 118.700 0.018 0.000 2.479 48 N HA 0.379 5.119 4.740 -0.000 0.000 0.257 48 N C 0.494 176.026 175.510 0.037 0.000 1.232 48 N CA 0.526 53.589 53.050 0.023 0.000 0.920 48 N CB 0.525 39.020 38.487 0.014 0.000 1.105 48 N HN 0.419 nan 8.380 nan 0.000 0.444 49 D N 2.012 122.445 120.400 0.055 0.000 2.402 49 D HA 0.199 4.839 4.640 -0.000 0.000 0.216 49 D C 1.272 177.620 176.300 0.080 0.000 1.128 49 D CA 0.499 54.561 54.000 0.103 0.000 0.833 49 D CB -0.092 40.810 40.800 0.169 0.000 0.971 49 D HN 0.739 nan 8.370 nan 0.000 0.503 50 G N 3.113 111.922 108.800 0.014 0.000 2.565 50 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.295 50 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.295 50 G C 1.161 175.994 174.900 -0.112 0.000 1.165 50 G CA 0.714 45.786 45.100 -0.047 0.000 0.977 50 G HN 0.391 nan 8.290 nan 0.000 0.546 51 K N 0.398 120.638 120.400 -0.266 0.000 2.209 51 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 51 K C 2.205 178.576 176.600 -0.382 0.000 1.048 51 K CA 2.201 58.256 56.287 -0.386 0.000 0.940 51 K CB -0.289 31.876 32.500 -0.558 0.000 0.729 51 K HN 0.460 nan 8.250 nan 0.000 0.451 52 F N 1.361 121.295 119.950 -0.026 0.000 2.811 52 F HA 0.116 4.643 4.527 -0.000 0.000 0.301 52 F C 1.499 177.284 175.800 -0.024 0.000 1.151 52 F CA -0.101 57.879 58.000 -0.033 0.000 1.412 52 F CB 0.426 39.397 39.000 -0.048 0.000 1.113 52 F HN -0.008 nan 8.300 nan 0.000 0.579 53 S N -0.880 114.870 115.700 0.083 0.000 2.540 53 S HA 0.107 4.577 4.470 -0.000 0.000 0.218 53 S C 0.631 175.245 174.600 0.024 0.000 0.977 53 S CA -0.238 57.993 58.200 0.052 0.000 0.918 53 S CB 0.035 63.255 63.200 0.034 0.000 0.806 53 S HN 0.141 nan 8.310 nan 0.000 0.496 54 K N 2.195 122.599 120.400 0.007 0.000 2.218 54 K HA 0.365 4.685 4.320 -0.000 0.000 0.276 54 K C -0.225 176.382 176.600 0.011 0.000 1.022 54 K CA -0.338 55.947 56.287 -0.004 0.000 0.946 54 K CB 1.245 33.728 32.500 -0.029 0.000 1.000 54 K HN 0.078 nan 8.250 nan 0.000 0.468 55 V N 0.292 120.211 119.914 0.008 0.000 2.547 55 V HA 0.396 4.516 4.120 -0.000 0.000 0.299 55 V C -2.214 173.885 176.094 0.008 0.000 1.040 55 V CA -2.344 59.962 62.300 0.011 0.000 0.913 55 V CB 0.588 32.416 31.823 0.009 0.000 0.992 55 V HN 0.627 nan 8.190 nan 0.000 0.449 56 P HA 0.230 nan 4.420 nan 0.000 0.261 56 P C 0.648 177.950 177.300 0.005 0.000 1.173 56 P CA 0.893 63.998 63.100 0.008 0.000 0.760 56 P CB 0.172 31.878 31.700 0.010 0.000 0.783 57 G N 1.999 110.801 108.800 0.003 0.000 2.583 57 G HA2 0.420 4.380 3.960 -0.000 0.000 0.275 57 G HA3 0.420 4.380 3.960 -0.000 0.000 0.275 57 G C 0.631 175.532 174.900 0.001 0.000 1.342 57 G CA -0.197 44.903 45.100 0.001 0.000 1.030 57 G HN 0.642 nan 8.290 nan 0.000 0.520 58 G N -1.584 107.216 108.800 0.000 0.000 2.486 58 G HA2 0.438 4.398 3.960 -0.000 0.000 0.272 58 G HA3 0.438 4.398 3.960 -0.000 0.000 0.272 58 G C -0.608 174.291 174.900 -0.001 0.000 1.426 58 G CA -0.293 44.806 45.100 -0.000 0.000 1.058 58 G HN 0.500 nan 8.290 nan 0.000 0.531 59 D N -1.014 119.385 120.400 -0.002 0.000 2.527 59 D HA 0.390 5.030 4.640 -0.000 0.000 0.233 59 D C -0.552 175.746 176.300 -0.004 0.000 1.063 59 D CA -0.617 53.380 54.000 -0.004 0.000 0.880 59 D CB 2.420 43.216 40.800 -0.006 0.000 1.457 59 D HN 0.074 nan 8.370 nan 0.000 0.475 60 K N 1.649 122.046 120.400 -0.005 0.000 2.185 60 K HA 0.258 4.578 4.320 -0.000 0.000 0.271 60 K C -1.375 175.221 176.600 -0.007 0.000 1.013 60 K CA -1.443 54.841 56.287 -0.004 0.000 0.943 60 K CB 0.670 33.167 32.500 -0.004 0.000 0.998 60 K HN 0.067 nan 8.250 nan 0.000 0.468 61 P HA -0.097 nan 4.420 nan 0.000 0.218 61 P C -0.560 176.733 177.300 -0.010 0.000 1.146 61 P CA 1.052 64.149 63.100 -0.006 0.000 0.813 61 P CB 0.351 32.049 31.700 -0.003 0.000 0.778 62 T N 0.619 115.166 114.554 -0.012 0.000 3.032 62 T HA 0.277 4.627 4.350 -0.000 0.000 0.312 62 T C -0.357 174.327 174.700 -0.027 0.000 1.078 62 T CA -0.825 61.263 62.100 -0.020 0.000 1.028 62 T CB 2.287 71.147 68.868 -0.013 0.000 1.091 62 T HN -0.151 nan 8.240 nan 0.000 0.457 63 K N 2.174 122.548 120.400 -0.044 0.000 2.090 63 K HA 0.519 4.839 4.320 -0.000 0.000 0.249 63 K C 0.135 176.684 176.600 -0.086 0.000 0.995 63 K CA -0.770 55.485 56.287 -0.053 0.000 0.914 63 K CB 1.672 34.138 32.500 -0.057 0.000 1.057 63 K HN 0.451 nan 8.250 nan 0.000 0.462 64 K N 0.767 121.115 120.400 -0.087 0.000 2.102 64 K HA 0.134 4.454 4.320 -0.000 0.000 0.244 64 K C -0.015 176.449 176.600 -0.227 0.000 1.021 64 K CA -0.340 55.865 56.287 -0.137 0.000 0.913 64 K CB 0.538 32.998 32.500 -0.066 0.000 1.062 64 K HN 0.627 nan 8.250 nan 0.000 0.485 65 T N -0.927 113.385 114.554 -0.404 0.000 2.779 65 T HA 0.069 4.419 4.350 -0.000 0.000 0.296 65 T C -0.286 174.264 174.700 -0.251 0.000 0.938 65 T CA -0.729 61.079 62.100 -0.487 0.000 1.119 65 T CB 0.597 68.831 68.868 -1.056 0.000 0.891 65 T HN 0.345 nan 8.240 nan 0.000 0.526 66 D N 3.606 123.908 120.400 -0.165 0.000 2.485 66 D HA 0.416 5.056 4.640 -0.000 0.000 0.229 66 D C -0.555 175.706 176.300 -0.066 0.000 1.101 66 D CA -0.466 53.489 54.000 -0.074 0.000 0.906 66 D CB -0.069 40.700 40.800 -0.053 0.000 1.019 66 D HN 0.565 nan 8.370 nan 0.000 0.516 67 L N 1.932 123.124 121.223 -0.051 0.000 2.323 67 L HA 0.567 4.907 4.340 -0.000 0.000 0.265 67 L C 0.292 177.088 176.870 -0.122 0.000 1.012 67 L CA -1.020 53.749 54.840 -0.117 0.000 0.820 67 L CB 2.199 44.115 42.059 -0.240 0.000 1.334 67 L HN -0.074 nan 8.230 nan 0.000 0.427 68 K N 1.187 121.448 120.400 -0.231 0.000 2.345 68 K HA 0.473 4.793 4.320 -0.000 0.000 0.255 68 K C -1.805 174.612 176.600 -0.306 0.000 0.934 68 K CA -0.620 55.581 56.287 -0.145 0.000 0.801 68 K CB 1.865 34.323 32.500 -0.071 0.000 1.137 68 K HN 0.312 nan 8.250 nan 0.000 0.424 69 Y N 2.360 122.602 120.300 -0.097 0.000 2.478 69 Y HA 0.286 4.836 4.550 -0.000 0.000 0.329 69 Y C 0.142 176.078 175.900 0.060 0.000 0.967 69 Y CA -0.776 57.281 58.100 -0.073 0.000 1.255 69 Y CB 0.912 39.137 38.460 -0.391 0.000 1.103 69 Y HN 0.181 nan 8.280 nan 0.000 0.497 70 R N 1.978 122.571 120.500 0.156 0.000 2.221 70 R HA 0.291 4.631 4.340 -0.000 0.000 0.327 70 R C -0.390 175.872 176.300 -0.064 0.000 1.033 70 R CA -0.541 55.604 56.100 0.074 0.000 0.887 70 R CB 1.140 31.442 30.300 0.003 0.000 1.057 70 R HN 0.701 nan 8.270 nan 0.000 0.455 71 C N 2.810 121.995 119.300 -0.192 0.000 2.653 71 C HA 0.165 4.625 4.460 -0.000 0.000 0.421 71 C C 2.081 176.908 174.990 -0.272 0.000 1.334 71 C CA -0.035 58.672 59.018 -0.518 0.000 1.885 71 C CB -0.070 27.469 27.740 -0.336 0.000 2.645 71 C HN 0.996 nan 8.230 nan 0.000 0.601 72 G N 2.396 111.030 108.800 -0.278 0.000 2.421 72 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.217 72 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.217 72 G C 1.472 176.315 174.900 -0.095 0.000 1.143 72 G CA 0.849 45.867 45.100 -0.137 0.000 0.784 72 G HN 0.894 nan 8.290 nan 0.000 0.541 73 E N -0.581 119.558 120.200 -0.101 0.000 2.152 73 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 73 E C 2.531 179.098 176.600 -0.056 0.000 0.934 73 E CA 0.756 57.118 56.400 -0.063 0.000 0.869 73 E CB 0.038 29.709 29.700 -0.048 0.000 0.842 73 E HN 0.415 nan 8.360 nan 0.000 0.472 74 C N -0.353 118.910 119.300 -0.062 0.000 2.481 74 C HA 0.398 4.858 4.460 -0.000 0.000 0.275 74 C C 1.739 176.701 174.990 -0.046 0.000 1.419 74 C CA 0.521 59.512 59.018 -0.044 0.000 1.773 74 C CB -0.852 26.870 27.740 -0.029 0.000 1.862 74 C HN 0.587 nan 8.230 nan 0.000 0.530 75 G N 0.957 109.723 108.800 -0.057 0.000 2.179 75 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 75 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 75 G C -0.130 174.750 174.900 -0.034 0.000 1.010 75 G CA 0.610 45.681 45.100 -0.048 0.000 0.736 75 G HN 0.762 nan 8.290 nan 0.000 0.513 76 K N -0.055 120.335 120.400 -0.018 0.000 2.156 76 K HA 0.765 5.085 4.320 -0.000 0.000 0.254 76 K C 0.356 177.029 176.600 0.121 0.000 0.950 76 K CA -0.085 56.197 56.287 -0.007 0.000 0.849 76 K CB 1.920 34.341 32.500 -0.132 0.000 1.100 76 K HN 0.418 nan 8.250 nan 0.000 0.434 77 A N 2.146 125.045 122.820 0.132 0.000 2.294 77 A HA 0.505 4.825 4.320 -0.000 0.000 0.330 77 A C -0.922 176.893 177.584 0.385 0.000 1.133 77 A CA -0.556 51.613 52.037 0.220 0.000 0.836 77 A CB 0.606 19.673 19.000 0.112 0.000 1.190 77 A HN 0.934 nan 8.150 nan 0.000 0.492 78 H N -0.074 119.169 119.070 0.289 0.000 2.961 78 H HA 0.672 5.228 4.556 0.000 0.000 0.371 78 H C -2.021 173.465 175.328 0.262 0.000 1.190 78 H CA -0.952 55.244 56.048 0.247 0.000 1.138 78 H CB 0.824 30.652 29.762 0.111 0.000 1.816 78 H HN 0.498 nan 8.280 nan 0.000 0.551 79 L N 2.151 123.521 121.223 0.244 0.000 2.334 79 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 79 L C 0.479 177.480 176.870 0.218 0.000 1.036 79 L CA -0.769 54.196 54.840 0.208 0.000 0.807 79 L CB 1.623 43.780 42.059 0.164 0.000 1.231 79 L HN 0.526 nan 8.230 nan 0.000 0.438 80 R N 0.388 121.021 120.500 0.223 0.000 2.912 80 R HA 0.350 4.690 4.340 -0.000 0.000 0.262 80 R C -0.959 175.458 176.300 0.195 0.000 1.057 80 R CA -0.986 55.215 56.100 0.168 0.000 0.981 80 R CB 2.056 32.389 30.300 0.055 0.000 1.201 80 R HN 0.532 nan 8.270 nan 0.000 0.484 81 E N 0.272 120.576 120.200 0.173 0.000 2.344 81 E HA 0.157 4.507 4.350 -0.000 0.000 0.270 81 E C -0.291 176.468 176.600 0.265 0.000 1.021 81 E CA -0.195 56.308 56.400 0.173 0.000 0.887 81 E CB 0.895 30.677 29.700 0.137 0.000 0.997 81 E HN 0.684 nan 8.360 nan 0.000 0.429 82 G N 3.615 112.532 108.800 0.195 0.000 2.562 82 G HA2 0.370 4.329 3.960 -0.000 0.000 0.275 82 G HA3 0.370 4.329 3.960 -0.000 0.000 0.275 82 G C -1.342 173.713 174.900 0.258 0.000 1.196 82 G CA -0.643 44.547 45.100 0.151 0.000 0.908 82 G HN 0.682 nan 8.290 nan 0.000 0.524 83 W N -0.497 120.826 121.300 0.037 0.000 3.022 83 W HA 0.678 5.338 4.660 -0.000 0.000 0.335 83 W C -0.223 176.300 176.519 0.008 0.000 1.133 83 W CA -1.613 55.744 57.345 0.019 0.000 1.219 83 W CB 1.167 30.636 29.460 0.015 0.000 1.409 83 W HN 0.421 nan 8.180 nan 0.000 0.507 84 R N 2.512 123.074 120.500 0.104 0.000 2.446 84 R HA 0.407 4.747 4.340 -0.000 0.000 0.314 84 R C -0.377 175.934 176.300 0.017 0.000 1.003 84 R CA 0.530 56.638 56.100 0.014 0.000 1.018 84 R CB 0.193 30.522 30.300 0.049 0.000 0.945 84 R HN 0.603 nan 8.270 nan 0.000 0.419 85 A N 2.016 124.777 122.820 -0.098 0.000 2.402 85 A HA 0.432 4.752 4.320 -0.000 0.000 0.291 85 A C 0.867 178.401 177.584 -0.084 0.000 1.051 85 A CA -0.558 51.433 52.037 -0.078 0.000 0.716 85 A CB 1.685 20.577 19.000 -0.180 0.000 1.223 85 A HN 0.775 nan 8.150 nan 0.000 0.425 86 G N 0.844 109.619 108.800 -0.042 0.000 2.432 86 G HA2 0.097 4.057 3.960 -0.000 0.000 0.219 86 G HA3 0.097 4.057 3.960 -0.000 0.000 0.219 86 G C 0.795 175.662 174.900 -0.055 0.000 1.135 86 G CA 0.750 45.826 45.100 -0.041 0.000 0.767 86 G HN 0.701 nan 8.290 nan 0.000 0.550 87 R N -1.439 119.020 120.500 -0.067 0.000 2.604 87 R HA 0.515 4.855 4.340 -0.000 0.000 0.270 87 R C -2.283 173.945 176.300 -0.120 0.000 1.052 87 R CA -0.782 55.269 56.100 -0.081 0.000 0.902 87 R CB 1.842 32.108 30.300 -0.057 0.000 1.233 87 R HN 0.097 nan 8.270 nan 0.000 0.455 88 L N 2.672 123.791 121.223 -0.173 0.000 2.457 88 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 88 L C -1.121 175.524 176.870 -0.376 0.000 0.979 88 L CA -0.057 54.610 54.840 -0.288 0.000 0.857 88 L CB 1.630 43.465 42.059 -0.374 0.000 1.213 88 L HN 0.561 nan 8.230 nan 0.000 0.418 89 E N 3.984 123.987 120.200 -0.328 0.000 2.195 89 E HA 0.427 4.777 4.350 -0.000 0.000 0.271 89 E C -1.270 175.126 176.600 -0.340 0.000 0.923 89 E CA -0.663 55.587 56.400 -0.251 0.000 0.790 89 E CB 1.832 31.480 29.700 -0.087 0.000 1.155 89 E HN 0.331 nan 8.360 nan 0.000 0.402 90 F N 1.153 121.102 119.950 -0.001 0.000 2.379 90 F HA 0.206 4.733 4.527 -0.000 0.000 0.332 90 F C 0.793 176.599 175.800 0.009 0.000 1.096 90 F CA -0.613 57.389 58.000 0.005 0.000 1.105 90 F CB 0.988 39.990 39.000 0.003 0.000 1.189 90 F HN 0.145 nan 8.300 nan 0.000 0.515 91 Q N 2.779 122.711 119.800 0.219 0.000 2.368 91 Q HA 0.314 4.654 4.340 -0.000 0.000 0.256 91 Q C -0.524 175.553 176.000 0.128 0.000 0.980 91 Q CA -0.516 55.364 55.803 0.128 0.000 0.887 91 Q CB 1.579 30.366 28.738 0.082 0.000 1.221 91 Q HN 0.700 nan 8.270 nan 0.000 0.458 92 E N 0.000 120.258 120.200 0.096 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.442 56.400 0.070 0.000 0.976 92 E CB 0.000 29.737 29.700 0.061 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440