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 3gx4_1_X DATA FIRST_RESID 1 DATA SEQUENCE MRMDEFYTKV YDAVCEIPYG KVSTYGEIAR YVGMPSYARQ VGQAMKHLHP DATA SEQUENCE ETHVPWHRVI NSRGTISKRD ISAGEQRQKD RLEEEGVEIY QTSLGEYKLN DATA SEQUENCE LPEYMWKP 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N 1.213 121.720 120.500 0.012 0.000 2.912 2 R HA 0.569 4.909 4.340 0.001 0.000 0.262 2 R C -0.164 176.170 176.300 0.056 0.000 1.057 2 R CA -0.821 55.285 56.100 0.009 0.000 0.981 2 R CB 1.125 31.425 30.300 0.001 0.000 1.201 2 R HN 0.764 nan 8.270 nan 0.000 0.484 3 M N 1.447 121.067 119.600 0.033 0.000 2.358 3 M HA -0.083 4.398 4.480 0.001 0.000 0.264 3 M C 0.779 177.152 176.300 0.121 0.000 1.064 3 M CA 1.669 57.025 55.300 0.094 0.000 1.093 3 M CB -1.221 31.377 32.600 -0.003 0.000 1.401 3 M HN 0.814 nan 8.290 nan 0.000 0.440 4 D N -1.946 118.460 120.400 0.010 0.000 2.323 4 D HA -0.099 4.542 4.640 0.001 0.000 0.209 4 D C 1.435 177.784 176.300 0.082 0.000 0.973 4 D CA 0.697 54.693 54.000 -0.006 0.000 0.874 4 D CB -0.249 40.529 40.800 -0.037 0.000 0.930 4 D HN 0.442 nan 8.370 nan 0.000 0.521 5 E N -0.123 120.136 120.200 0.098 0.000 2.046 5 E HA -0.103 4.247 4.350 0.001 0.000 0.190 5 E C 1.541 178.196 176.600 0.092 0.000 0.982 5 E CA 0.557 56.999 56.400 0.071 0.000 0.800 5 E CB -0.322 29.414 29.700 0.060 0.000 0.756 5 E HN 0.308 nan 8.360 nan 0.000 0.449 6 F N 1.246 121.195 119.950 -0.003 0.000 2.043 6 F HA -0.337 4.191 4.527 0.001 0.000 0.297 6 F C 2.099 177.878 175.800 -0.036 0.000 1.121 6 F CA 1.678 59.669 58.000 -0.016 0.000 1.199 6 F CB -0.457 38.547 39.000 0.006 0.000 0.968 6 F HN -0.027 nan 8.300 nan 0.000 0.478 7 Y N 0.979 121.220 120.300 -0.099 0.000 2.151 7 Y HA -0.267 4.284 4.550 0.001 0.000 0.284 7 Y C 2.790 178.209 175.900 -0.801 0.000 1.166 7 Y CA 1.981 59.769 58.100 -0.520 0.000 1.163 7 Y CB -1.518 36.733 38.460 -0.348 0.000 0.974 7 Y HN 0.115 nan 8.280 nan 0.000 0.511 8 T N 0.426 114.866 114.554 -0.190 0.000 2.652 8 T HA -0.193 4.157 4.350 0.001 0.000 0.267 8 T C 1.913 176.508 174.700 -0.175 0.000 1.039 8 T CA 1.805 63.829 62.100 -0.127 0.000 1.153 8 T CB -0.144 68.725 68.868 0.001 0.000 0.863 8 T HN 0.300 nan 8.240 nan 0.000 0.428 9 K N 0.923 121.201 120.400 -0.202 0.000 2.063 9 K HA -0.042 4.279 4.320 0.001 0.000 0.208 9 K C 2.369 178.851 176.600 -0.195 0.000 1.048 9 K CA 0.940 57.134 56.287 -0.154 0.000 0.928 9 K CB -1.055 31.351 32.500 -0.156 0.000 0.713 9 K HN 0.254 nan 8.250 nan 0.000 0.442 10 V N 1.368 121.014 119.914 -0.447 0.000 2.287 10 V HA -0.274 3.847 4.120 0.001 0.000 0.248 10 V C 2.255 178.292 176.094 -0.094 0.000 1.053 10 V CA 1.793 63.864 62.300 -0.382 0.000 1.027 10 V CB -0.820 30.560 31.823 -0.738 0.000 0.646 10 V HN 0.273 nan 8.190 nan 0.000 0.447 11 Y N 0.322 120.567 120.300 -0.091 0.000 2.293 11 Y HA -0.196 4.355 4.550 0.003 0.000 0.291 11 Y C 2.591 178.489 175.900 -0.003 0.000 1.137 11 Y CA 0.633 58.718 58.100 -0.027 0.000 1.202 11 Y CB -0.367 38.100 38.460 0.011 0.000 0.990 11 Y HN 0.360 nan 8.280 nan 0.000 0.537 12 D N 0.733 121.223 120.400 0.150 0.000 2.117 12 D HA -0.196 4.445 4.640 0.001 0.000 0.197 12 D C 2.266 178.635 176.300 0.115 0.000 0.987 12 D CA 1.260 55.329 54.000 0.114 0.000 0.829 12 D CB -0.664 40.189 40.800 0.089 0.000 0.961 12 D HN 0.355 nan 8.370 nan 0.000 0.460 13 A N 1.065 123.963 122.820 0.130 0.000 1.884 13 A HA -0.211 4.110 4.320 0.001 0.000 0.219 13 A C 2.605 180.210 177.584 0.035 0.000 1.197 13 A CA 1.963 54.092 52.037 0.154 0.000 0.637 13 A CB -0.986 18.117 19.000 0.173 0.000 0.827 13 A HN 0.184 nan 8.150 nan 0.000 0.450 14 V N -1.280 118.654 119.914 0.034 0.000 2.453 14 V HA -0.252 3.869 4.120 0.001 0.000 0.247 14 V C 2.593 178.641 176.094 -0.077 0.000 1.048 14 V CA 1.748 64.035 62.300 -0.022 0.000 1.049 14 V CB -0.814 31.035 31.823 0.045 0.000 0.672 14 V HN 0.724 nan 8.190 nan 0.000 0.457 15 C N 0.013 119.300 119.300 -0.021 0.000 2.403 15 C HA -0.184 4.277 4.460 0.001 0.000 0.282 15 C C 2.487 177.405 174.990 -0.120 0.000 1.297 15 C CA 1.131 60.121 59.018 -0.046 0.000 1.785 15 C CB -1.151 26.596 27.740 0.012 0.000 1.963 15 C HN 0.604 nan 8.230 nan 0.000 0.507 16 E N 0.018 120.122 120.200 -0.161 0.000 2.418 16 E HA 0.049 4.399 4.350 0.001 0.000 0.197 16 E C 0.249 176.471 176.600 -0.630 0.000 1.026 16 E CA 0.189 56.407 56.400 -0.302 0.000 0.862 16 E CB 0.051 29.623 29.700 -0.214 0.000 0.799 16 E HN 0.666 nan 8.360 nan 0.000 0.518 17 I N 3.375 123.618 120.570 -0.545 0.000 2.471 17 I HA 0.079 4.250 4.170 0.001 0.000 0.286 17 I C -2.086 173.719 176.117 -0.520 0.000 1.079 17 I CA -2.145 58.743 61.300 -0.685 0.000 1.398 17 I CB 0.188 37.954 38.000 -0.391 0.000 1.403 17 I HN -0.246 nan 8.210 nan 0.000 0.530 18 P HA -0.109 nan 4.420 nan 0.000 0.264 18 P C -0.465 176.754 177.300 -0.135 0.000 1.193 18 P CA 0.005 62.928 63.100 -0.296 0.000 0.763 18 P CB 0.187 31.736 31.700 -0.252 0.000 0.810 19 Y N 3.097 123.289 120.300 -0.180 0.000 3.083 19 Y HA 0.013 4.563 4.550 -0.000 0.000 0.350 19 Y C 1.740 177.592 175.900 -0.079 0.000 1.266 19 Y CA 2.204 60.232 58.100 -0.119 0.000 1.594 19 Y CB -0.397 38.014 38.460 -0.082 0.000 1.179 19 Y HN 0.875 nan 8.280 nan 0.000 0.602 20 G N 3.189 111.730 108.800 -0.432 0.000 2.184 20 G HA2 -0.260 3.701 3.960 0.001 0.000 0.264 20 G HA3 -0.260 3.701 3.960 0.001 0.000 0.264 20 G C 0.260 175.166 174.900 0.011 0.000 0.975 20 G CA 0.366 45.340 45.100 -0.211 0.000 0.642 20 G HN 0.553 nan 8.290 nan 0.000 0.536 21 K N -0.147 120.243 120.400 -0.016 0.000 2.258 21 K HA 0.841 5.162 4.320 0.001 0.000 0.236 21 K C 0.456 177.044 176.600 -0.021 0.000 1.008 21 K CA -0.064 56.268 56.287 0.075 0.000 0.869 21 K CB 2.204 34.745 32.500 0.070 0.000 1.171 21 K HN 0.861 nan 8.250 nan 0.000 0.447 22 V N -2.964 116.986 119.914 0.060 0.000 3.160 22 V HA 0.803 4.924 4.120 0.001 0.000 0.310 22 V C -0.373 175.750 176.094 0.048 0.000 1.181 22 V CA -0.739 61.550 62.300 -0.018 0.000 1.047 22 V CB 1.823 33.600 31.823 -0.077 0.000 1.068 22 V HN 0.747 nan 8.190 nan 0.000 0.441 23 S N -0.326 115.357 115.700 -0.028 0.000 2.704 23 S HA 0.713 5.184 4.470 0.001 0.000 0.296 23 S C -0.500 174.034 174.600 -0.109 0.000 1.138 23 S CA -0.080 58.110 58.200 -0.016 0.000 0.875 23 S CB 2.187 65.412 63.200 0.041 0.000 1.151 23 S HN 1.295 nan 8.310 nan 0.000 0.500 24 T N 1.462 115.964 114.554 -0.086 0.000 2.902 24 T HA 0.460 4.811 4.350 0.001 0.000 0.283 24 T C 0.500 175.146 174.700 -0.090 0.000 1.009 24 T CA -0.248 61.792 62.100 -0.100 0.000 1.051 24 T CB 0.321 69.188 68.868 -0.002 0.000 0.999 24 T HN 0.579 nan 8.240 nan 0.000 0.474 25 Y N 2.698 123.024 120.300 0.044 0.000 2.014 25 Y HA -0.163 4.387 4.550 0.001 0.000 0.272 25 Y C 2.630 178.567 175.900 0.062 0.000 1.164 25 Y CA 1.899 60.031 58.100 0.055 0.000 1.114 25 Y CB -0.781 37.712 38.460 0.055 0.000 0.961 25 Y HN 0.842 nan 8.280 nan 0.000 0.489 26 G N -0.308 108.659 108.800 0.279 0.000 2.505 26 G HA2 -0.299 3.662 3.960 0.001 0.000 0.220 26 G HA3 -0.299 3.662 3.960 0.001 0.000 0.220 26 G C 1.542 176.516 174.900 0.123 0.000 1.145 26 G CA 1.375 46.577 45.100 0.171 0.000 0.761 26 G HN 0.314 nan 8.290 nan 0.000 0.571 27 E N 0.180 120.428 120.200 0.080 0.000 2.110 27 E HA -0.093 4.258 4.350 0.001 0.000 0.193 27 E C 2.645 179.292 176.600 0.077 0.000 0.988 27 E CA 0.545 56.975 56.400 0.049 0.000 0.804 27 E CB -0.124 29.567 29.700 -0.015 0.000 0.745 27 E HN 0.390 nan 8.360 nan 0.000 0.458 28 I N 0.690 121.304 120.570 0.073 0.000 2.286 28 I HA -0.152 4.019 4.170 0.001 0.000 0.245 28 I C 2.446 178.653 176.117 0.150 0.000 1.104 28 I CA 0.769 62.126 61.300 0.095 0.000 1.397 28 I CB -1.518 36.508 38.000 0.044 0.000 1.072 28 I HN -0.081 nan 8.210 nan 0.000 0.417 29 A N 1.398 124.320 122.820 0.170 0.000 1.859 29 A HA -0.290 4.031 4.320 0.001 0.000 0.218 29 A C 2.522 180.221 177.584 0.192 0.000 1.209 29 A CA 2.171 54.346 52.037 0.229 0.000 0.639 29 A CB -0.908 18.240 19.000 0.247 0.000 0.835 29 A HN 0.295 nan 8.150 nan 0.000 0.450 30 R N -2.398 118.198 120.500 0.161 0.000 2.143 30 R HA -0.249 4.092 4.340 0.001 0.000 0.239 30 R C 2.157 178.546 176.300 0.148 0.000 1.126 30 R CA 2.243 58.422 56.100 0.132 0.000 0.927 30 R CB -0.805 29.558 30.300 0.106 0.000 0.860 30 R HN 0.672 nan 8.270 nan 0.000 0.433 31 Y N 1.030 121.336 120.300 0.009 0.000 2.139 31 Y HA -0.251 4.300 4.550 0.002 0.000 0.282 31 Y C 1.962 177.860 175.900 -0.003 0.000 1.179 31 Y CA 1.919 60.016 58.100 -0.004 0.000 1.161 31 Y CB -0.121 38.339 38.460 -0.001 0.000 0.970 31 Y HN 0.042 nan 8.280 nan 0.000 0.511 32 V N -2.499 117.482 119.914 0.110 0.000 3.646 32 V HA 0.453 4.573 4.120 0.001 0.000 0.277 32 V C 1.320 177.404 176.094 -0.015 0.000 1.274 32 V CA 0.768 63.058 62.300 -0.016 0.000 1.164 32 V CB -0.407 31.386 31.823 -0.051 0.000 0.926 32 V HN 0.623 nan 8.190 nan 0.000 0.442 33 G N 0.270 109.077 108.800 0.011 0.000 2.144 33 G HA2 -0.182 3.778 3.960 0.001 0.000 0.218 33 G HA3 -0.182 3.778 3.960 0.001 0.000 0.218 33 G C -0.007 174.914 174.900 0.035 0.000 0.988 33 G CA 0.201 45.302 45.100 0.002 0.000 0.659 33 G HN 0.370 nan 8.290 nan 0.000 0.522 34 M N 0.294 119.950 119.600 0.092 0.000 3.106 34 M HA 0.256 4.737 4.480 0.001 0.000 0.213 34 M C -1.806 174.637 176.300 0.238 0.000 1.117 34 M CA -1.866 53.508 55.300 0.123 0.000 0.900 34 M CB 0.798 33.484 32.600 0.143 0.000 1.339 34 M HN -0.126 nan 8.290 nan 0.000 0.542 35 P HA -0.105 nan 4.420 nan 0.000 0.219 35 P C 1.178 178.591 177.300 0.188 0.000 1.146 35 P CA 1.343 64.534 63.100 0.153 0.000 0.808 35 P CB 0.161 31.922 31.700 0.102 0.000 0.779 36 S N -3.741 112.125 115.700 0.277 0.000 2.540 36 S HA 0.075 4.546 4.470 0.001 0.000 0.218 36 S C 0.684 175.303 174.600 0.032 0.000 0.977 36 S CA -0.290 58.001 58.200 0.151 0.000 0.918 36 S CB -0.892 62.344 63.200 0.060 0.000 0.806 36 S HN 0.023 nan 8.310 nan 0.000 0.496 37 Y N 2.171 122.504 120.300 0.056 0.000 2.775 37 Y HA 0.603 5.154 4.550 0.001 0.000 0.349 37 Y C 1.871 177.842 175.900 0.117 0.000 1.094 37 Y CA -0.735 57.392 58.100 0.045 0.000 1.467 37 Y CB -0.768 37.706 38.460 0.023 0.000 1.272 37 Y HN 0.434 nan 8.280 nan 0.000 0.515 38 A N 0.309 123.211 122.820 0.136 0.000 1.873 38 A HA -0.173 4.148 4.320 0.001 0.000 0.215 38 A C 2.371 180.005 177.584 0.083 0.000 1.186 38 A CA 1.215 53.344 52.037 0.154 0.000 0.616 38 A CB -0.227 18.837 19.000 0.107 0.000 0.823 38 A HN 0.486 nan 8.150 nan 0.000 0.442 39 R N -0.140 120.347 120.500 -0.022 0.000 2.117 39 R HA -0.183 4.158 4.340 0.001 0.000 0.243 39 R C 2.105 178.406 176.300 0.001 0.000 1.143 39 R CA 1.623 57.684 56.100 -0.066 0.000 0.968 39 R CB -0.338 29.903 30.300 -0.097 0.000 0.863 39 R HN 0.689 nan 8.270 nan 0.000 0.444 40 Q N 0.237 120.073 119.800 0.059 0.000 2.398 40 Q HA 0.014 4.355 4.340 0.001 0.000 0.204 40 Q C 2.188 178.322 176.000 0.224 0.000 0.932 40 Q CA 0.757 56.624 55.803 0.106 0.000 0.916 40 Q CB -0.267 28.489 28.738 0.029 0.000 1.024 40 Q HN 0.228 nan 8.270 nan 0.000 0.504 41 V N 1.530 121.634 119.914 0.316 0.000 2.380 41 V HA -0.207 3.914 4.120 0.001 0.000 0.251 41 V C 2.362 178.584 176.094 0.213 0.000 1.063 41 V CA 2.052 64.500 62.300 0.246 0.000 1.055 41 V CB -1.465 30.518 31.823 0.267 0.000 0.657 41 V HN 0.455 nan 8.190 nan 0.000 0.455 42 G N -0.794 108.101 108.800 0.157 0.000 2.414 42 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 42 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 42 G C 1.499 176.470 174.900 0.118 0.000 1.188 42 G CA 0.530 45.699 45.100 0.115 0.000 0.783 42 G HN 0.459 nan 8.290 nan 0.000 0.537 43 Q N 0.637 120.477 119.800 0.066 0.000 2.119 43 Q HA 0.032 4.373 4.340 0.001 0.000 0.201 43 Q C 2.930 178.886 176.000 -0.073 0.000 0.972 43 Q CA 1.282 57.142 55.803 0.095 0.000 0.847 43 Q CB -0.841 27.983 28.738 0.144 0.000 0.903 43 Q HN 0.433 nan 8.270 nan 0.000 0.433 44 A N 0.822 123.471 122.820 -0.284 0.000 1.986 44 A HA -0.194 4.126 4.320 0.001 0.000 0.220 44 A C 2.088 179.732 177.584 0.099 0.000 1.171 44 A CA 1.545 53.295 52.037 -0.477 0.000 0.640 44 A CB -0.345 18.241 19.000 -0.690 0.000 0.811 44 A HN 0.221 nan 8.150 nan 0.000 0.451 45 M N -0.770 118.920 119.600 0.149 0.000 2.098 45 M HA -0.071 4.410 4.480 0.001 0.000 0.262 45 M C 2.143 178.522 176.300 0.130 0.000 1.072 45 M CA 1.700 57.122 55.300 0.204 0.000 1.133 45 M CB -1.181 31.569 32.600 0.249 0.000 1.344 45 M HN 0.503 nan 8.290 nan 0.000 0.414 46 K N 0.391 120.888 120.400 0.163 0.000 2.077 46 K HA -0.211 4.110 4.320 0.001 0.000 0.213 46 K C 0.995 177.730 176.600 0.225 0.000 1.051 46 K CA 1.573 57.952 56.287 0.153 0.000 0.929 46 K CB -0.336 32.289 32.500 0.209 0.000 0.715 46 K HN 0.550 nan 8.250 nan 0.000 0.451 47 H N 0.462 119.580 119.070 0.079 0.000 2.842 47 H HA 0.092 4.649 4.556 0.001 0.000 0.312 47 H C -0.367 174.924 175.328 -0.062 0.000 1.137 47 H CA -0.777 55.299 56.048 0.047 0.000 1.176 47 H CB -0.331 29.530 29.762 0.165 0.000 1.361 47 H HN 0.036 nan 8.280 nan 0.000 0.557 48 L N -0.035 121.180 121.223 -0.014 0.000 2.375 48 L HA 0.224 4.565 4.340 0.001 0.000 0.268 48 L C 0.603 177.389 176.870 -0.139 0.000 1.058 48 L CA -0.783 53.970 54.840 -0.144 0.000 0.803 48 L CB 0.932 42.876 42.059 -0.193 0.000 1.212 48 L HN 0.333 nan 8.230 nan 0.000 0.451 49 H N 0.889 119.929 119.070 -0.050 0.000 2.815 49 H HA 0.068 4.625 4.556 0.002 0.000 0.350 49 H C -1.735 173.541 175.328 -0.087 0.000 1.080 49 H CA -1.389 54.623 56.048 -0.059 0.000 1.433 49 H CB 0.401 30.139 29.762 -0.039 0.000 1.432 49 H HN 0.377 nan 8.280 nan 0.000 0.592 50 P HA -0.031 nan 4.420 nan 0.000 0.271 50 P C 0.024 177.333 177.300 0.015 0.000 1.535 50 P CA 0.535 63.634 63.100 -0.002 0.000 0.820 50 P CB 0.125 31.812 31.700 -0.022 0.000 1.606 51 E N -1.467 118.733 120.200 0.000 0.000 2.307 51 E HA -0.006 4.345 4.350 0.001 0.000 0.195 51 E C 0.843 177.306 176.600 -0.228 0.000 0.975 51 E CA 0.280 56.629 56.400 -0.085 0.000 0.878 51 E CB -0.628 29.020 29.700 -0.086 0.000 0.845 51 E HN 0.110 nan 8.360 nan 0.000 0.488 52 T N 0.685 115.157 114.554 -0.136 0.000 2.923 52 T HA -0.135 4.215 4.350 0.001 0.000 0.304 52 T C 0.603 175.174 174.700 -0.215 0.000 1.044 52 T CA -0.058 61.929 62.100 -0.187 0.000 1.141 52 T CB 0.315 69.151 68.868 -0.054 0.000 1.023 52 T HN 0.201 nan 8.240 nan 0.000 0.533 53 H N 2.990 122.096 119.070 0.060 0.000 2.562 53 H HA 0.161 4.717 4.556 -0.000 0.000 0.272 53 H C 0.629 175.978 175.328 0.035 0.000 1.019 53 H CA 0.127 56.203 56.048 0.047 0.000 1.160 53 H CB -0.591 29.187 29.762 0.028 0.000 1.334 53 H HN 0.312 nan 8.280 nan 0.000 0.611 54 V N 3.068 123.041 119.914 0.098 0.000 2.465 54 V HA 0.132 4.253 4.120 0.001 0.000 0.279 54 V C -1.727 174.409 176.094 0.069 0.000 1.045 54 V CA -1.689 60.643 62.300 0.053 0.000 0.938 54 V CB 1.750 33.535 31.823 -0.063 0.000 0.986 54 V HN 0.013 nan 8.190 nan 0.000 0.467 55 P HA -0.011 nan 4.420 nan 0.000 0.249 55 P C 1.219 178.177 177.300 -0.570 0.000 1.686 55 P CA -0.104 62.757 63.100 -0.399 0.000 0.873 55 P CB -0.377 31.034 31.700 -0.481 0.000 1.828 56 W N 0.984 122.272 121.300 -0.019 0.000 2.336 56 W HA -0.224 4.435 4.660 -0.001 0.000 0.277 56 W C 1.149 177.641 176.519 -0.046 0.000 1.211 56 W CA 1.008 58.337 57.345 -0.026 0.000 1.187 56 W CB -2.137 27.343 29.460 0.034 0.000 1.132 56 W HN 0.370 nan 8.180 nan 0.000 0.562 57 H N 0.758 119.269 119.070 -0.931 0.000 2.546 57 H HA 0.148 4.706 4.556 0.003 0.000 0.277 57 H C 1.429 176.542 175.328 -0.358 0.000 1.004 57 H CA 0.705 56.338 56.048 -0.691 0.000 1.231 57 H CB -0.785 28.352 29.762 -1.043 0.000 1.382 57 H HN 0.209 nan 8.280 nan 0.000 0.580 58 R N 1.272 121.359 120.500 -0.690 0.000 2.320 58 R HA 0.210 4.551 4.340 0.001 0.000 0.211 58 R C -0.187 175.945 176.300 -0.279 0.000 0.931 58 R CA -0.018 55.804 56.100 -0.462 0.000 1.071 58 R CB 0.662 30.648 30.300 -0.524 0.000 1.025 58 R HN 0.062 nan 8.270 nan 0.000 0.495 59 V N 3.644 123.411 119.914 -0.244 0.000 2.370 59 V HA 0.411 4.532 4.120 0.001 0.000 0.283 59 V C 0.373 176.232 176.094 -0.391 0.000 1.023 59 V CA -0.712 61.403 62.300 -0.307 0.000 0.857 59 V CB 1.270 32.912 31.823 -0.302 0.000 0.985 59 V HN 0.147 nan 8.190 nan 0.000 0.443 60 I N 2.065 122.357 120.570 -0.464 0.000 3.466 60 I HA 0.683 4.854 4.170 0.001 0.000 0.311 60 I C -0.682 175.340 176.117 -0.159 0.000 1.155 60 I CA -1.030 60.109 61.300 -0.269 0.000 0.959 60 I CB 2.384 40.343 38.000 -0.068 0.000 1.332 60 I HN 0.622 nan 8.210 nan 0.000 0.483 61 N N 0.765 119.601 118.700 0.227 0.000 2.493 61 N HA 0.066 4.807 4.740 0.001 0.000 0.275 61 N C 0.496 176.124 175.510 0.195 0.000 1.186 61 N CA 0.183 53.472 53.050 0.399 0.000 0.978 61 N CB 1.803 40.468 38.487 0.296 0.000 1.184 61 N HN 0.795 nan 8.380 nan 0.000 0.487 62 S N 1.215 117.030 115.700 0.191 0.000 2.603 62 S HA 0.004 4.474 4.470 0.001 0.000 0.229 62 S C 1.006 175.654 174.600 0.080 0.000 0.972 62 S CA 0.026 58.296 58.200 0.116 0.000 0.935 62 S CB -0.252 63.014 63.200 0.110 0.000 0.769 62 S HN 0.657 nan 8.310 nan 0.000 0.536 63 R N 0.761 121.308 120.500 0.079 0.000 2.320 63 R HA 0.343 4.684 4.340 0.001 0.000 0.211 63 R C 1.474 177.810 176.300 0.061 0.000 0.931 63 R CA 0.438 56.576 56.100 0.063 0.000 1.071 63 R CB -0.340 29.995 30.300 0.057 0.000 1.025 63 R HN 0.502 nan 8.270 nan 0.000 0.495 64 G N 0.922 109.758 108.800 0.060 0.000 2.143 64 G HA2 -0.333 3.628 3.960 0.001 0.000 0.248 64 G HA3 -0.333 3.628 3.960 0.001 0.000 0.248 64 G C 0.333 175.245 174.900 0.019 0.000 0.991 64 G CA 0.682 45.810 45.100 0.045 0.000 0.689 64 G HN 0.487 nan 8.290 nan 0.000 0.522 65 T N -2.178 112.395 114.554 0.033 0.000 2.844 65 T HA 0.806 5.157 4.350 0.001 0.000 0.274 65 T C 0.258 174.997 174.700 0.066 0.000 0.991 65 T CA -0.829 61.283 62.100 0.022 0.000 0.983 65 T CB 2.103 70.983 68.868 0.020 0.000 1.310 65 T HN 0.502 nan 8.240 nan 0.000 0.596 66 I N 1.215 121.837 120.570 0.087 0.000 2.441 66 I HA 0.380 4.550 4.170 0.001 0.000 0.295 66 I C 0.137 176.330 176.117 0.128 0.000 0.994 66 I CA -0.828 60.551 61.300 0.132 0.000 1.144 66 I CB 2.226 40.332 38.000 0.176 0.000 1.314 66 I HN 0.637 nan 8.210 nan 0.000 0.445 67 S N 4.911 120.714 115.700 0.172 0.000 2.565 67 S HA 0.181 4.652 4.470 0.001 0.000 0.274 67 S C 1.066 175.709 174.600 0.071 0.000 1.309 67 S CA -0.654 57.620 58.200 0.123 0.000 1.043 67 S CB 1.112 64.397 63.200 0.142 0.000 0.939 67 S HN 0.463 nan 8.310 nan 0.000 0.504 68 K N 1.784 122.199 120.400 0.026 0.000 2.442 68 K HA 0.021 4.342 4.320 0.001 0.000 0.198 68 K C 0.904 177.507 176.600 0.006 0.000 1.042 68 K CA 0.206 56.493 56.287 0.001 0.000 0.958 68 K CB -0.194 32.295 32.500 -0.019 0.000 0.766 68 K HN 0.572 nan 8.250 nan 0.000 0.474 69 R N 1.283 121.791 120.500 0.013 0.000 3.826 69 R HA -0.237 4.104 4.340 0.001 0.000 0.295 69 R C 0.164 176.464 176.300 0.001 0.000 1.200 69 R CA 0.948 57.057 56.100 0.016 0.000 0.818 69 R CB -1.316 29.008 30.300 0.040 0.000 1.216 69 R HN 0.519 nan 8.270 nan 0.000 0.513 70 D N -0.089 120.306 120.400 -0.008 0.000 3.744 70 D HA -0.326 4.314 4.640 0.001 0.000 0.460 70 D C 0.821 177.113 176.300 -0.013 0.000 0.607 70 D CA 1.907 55.899 54.000 -0.014 0.000 1.004 70 D CB -0.986 39.804 40.800 -0.016 0.000 0.300 70 D HN 0.487 nan 8.370 nan 0.000 0.226 71 I N 2.307 122.869 120.570 -0.013 0.000 2.791 71 I HA -0.258 3.912 4.170 0.001 0.000 0.145 71 I C 1.057 177.167 176.117 -0.012 0.000 0.898 71 I CA 1.206 62.498 61.300 -0.013 0.000 2.738 71 I CB -1.679 36.313 38.000 -0.015 0.000 0.608 71 I HN 0.688 nan 8.210 nan 0.000 0.354 72 S N 3.353 119.045 115.700 -0.012 0.000 3.657 72 S HA -0.189 4.281 4.470 0.001 0.000 0.793 72 S C 0.892 175.488 174.600 -0.007 0.000 1.375 72 S CA 0.041 58.235 58.200 -0.010 0.000 1.212 72 S CB -0.415 62.780 63.200 -0.009 0.000 0.468 72 S HN 1.258 nan 8.310 nan 0.000 0.550 73 A N 2.851 125.669 122.820 -0.004 0.000 2.067 73 A HA 0.421 4.742 4.320 0.001 0.000 0.217 73 A C 2.760 180.359 177.584 0.026 0.000 1.156 73 A CA 1.474 53.511 52.037 -0.000 0.000 0.683 73 A CB -1.779 17.217 19.000 -0.008 0.000 0.808 73 A HN 2.488 nan 8.150 nan 0.000 0.455 74 G N 1.397 110.212 108.800 0.025 0.000 2.960 74 G HA2 -0.512 3.449 3.960 0.001 0.000 0.269 74 G HA3 -0.512 3.449 3.960 0.001 0.000 0.269 74 G C 1.290 176.232 174.900 0.070 0.000 1.073 74 G CA 1.714 46.836 45.100 0.037 0.000 0.743 74 G HN 0.856 nan 8.290 nan 0.000 0.661 75 E N 0.447 120.696 120.200 0.081 0.000 2.477 75 E HA -0.375 3.975 4.350 0.001 0.000 0.210 75 E C 2.036 178.762 176.600 0.210 0.000 1.099 75 E CA 1.770 58.263 56.400 0.154 0.000 0.899 75 E CB -0.294 29.486 29.700 0.134 0.000 0.833 75 E HN 0.572 nan 8.360 nan 0.000 0.576 76 Q N 1.609 121.524 119.800 0.191 0.000 2.133 76 Q HA -0.231 4.110 4.340 0.001 0.000 0.208 76 Q C 2.125 178.224 176.000 0.165 0.000 0.991 76 Q CA 2.481 58.432 55.803 0.247 0.000 0.867 76 Q CB -0.373 28.465 28.738 0.167 0.000 0.911 76 Q HN 0.449 nan 8.270 nan 0.000 0.417 77 R N -0.453 120.138 120.500 0.152 0.000 2.103 77 R HA -0.254 4.087 4.340 0.001 0.000 0.242 77 R C 2.359 178.772 176.300 0.188 0.000 1.142 77 R CA 2.043 58.240 56.100 0.161 0.000 0.960 77 R CB -0.250 30.170 30.300 0.200 0.000 0.858 77 R HN 0.530 nan 8.270 nan 0.000 0.439 78 Q N 0.524 120.488 119.800 0.273 0.000 2.061 78 Q HA -0.253 4.087 4.340 0.001 0.000 0.204 78 Q C 2.057 178.070 176.000 0.021 0.000 0.984 78 Q CA 2.342 58.279 55.803 0.223 0.000 0.846 78 Q CB -0.056 28.856 28.738 0.289 0.000 0.902 78 Q HN 0.271 nan 8.270 nan 0.000 0.421 79 K N -0.090 120.311 120.400 0.001 0.000 2.057 79 K HA -0.186 4.135 4.320 0.001 0.000 0.207 79 K C 1.115 177.601 176.600 -0.191 0.000 1.049 79 K CA 1.862 58.035 56.287 -0.190 0.000 0.931 79 K CB -0.055 32.152 32.500 -0.488 0.000 0.714 79 K HN 0.166 nan 8.250 nan 0.000 0.440 80 D N 0.153 120.483 120.400 -0.117 0.000 2.350 80 D HA -0.072 4.568 4.640 0.001 0.000 0.216 80 D C 1.767 177.986 176.300 -0.136 0.000 0.968 80 D CA 0.542 54.476 54.000 -0.111 0.000 0.894 80 D CB 0.163 40.933 40.800 -0.050 0.000 0.909 80 D HN 0.230 nan 8.370 nan 0.000 0.520 81 R N -0.300 120.097 120.500 -0.171 0.000 2.103 81 R HA 0.193 4.533 4.340 0.001 0.000 0.212 81 R C 2.315 178.448 176.300 -0.278 0.000 1.107 81 R CA 0.044 55.978 56.100 -0.277 0.000 1.025 81 R CB -0.379 29.665 30.300 -0.427 0.000 0.929 81 R HN 0.207 nan 8.270 nan 0.000 0.456 82 L N 1.093 122.184 121.223 -0.220 0.000 2.201 82 L HA -0.109 4.231 4.340 0.001 0.000 0.212 82 L C 2.083 178.814 176.870 -0.231 0.000 1.105 82 L CA 1.253 55.963 54.840 -0.216 0.000 0.775 82 L CB -0.190 41.736 42.059 -0.222 0.000 0.913 82 L HN 0.185 nan 8.230 nan 0.000 0.440 83 E N -0.089 119.990 120.200 -0.201 0.000 2.204 83 E HA -0.212 4.138 4.350 0.001 0.000 0.194 83 E C 1.664 178.190 176.600 -0.123 0.000 0.989 83 E CA 0.722 57.029 56.400 -0.156 0.000 0.824 83 E CB 0.031 29.645 29.700 -0.143 0.000 0.756 83 E HN 0.538 nan 8.360 nan 0.000 0.477 84 E N 0.650 120.767 120.200 -0.139 0.000 2.516 84 E HA -0.097 4.254 4.350 0.001 0.000 0.199 84 E C 0.327 176.883 176.600 -0.073 0.000 1.069 84 E CA 0.417 56.762 56.400 -0.091 0.000 0.876 84 E CB 0.174 29.815 29.700 -0.099 0.000 0.843 84 E HN 0.255 nan 8.360 nan 0.000 0.530 85 E N -0.365 119.732 120.200 -0.171 0.000 2.651 85 E HA 0.160 4.510 4.350 0.001 0.000 0.213 85 E C 0.534 177.083 176.600 -0.085 0.000 1.028 85 E CA -0.006 56.242 56.400 -0.253 0.000 1.183 85 E CB 0.923 30.127 29.700 -0.826 0.000 1.188 85 E HN 0.260 nan 8.360 nan 0.000 0.444 86 G N 1.162 109.951 108.800 -0.019 0.000 2.225 86 G HA2 -0.334 3.627 3.960 0.001 0.000 0.272 86 G HA3 -0.334 3.627 3.960 0.001 0.000 0.272 86 G C 0.627 175.532 174.900 0.009 0.000 0.996 86 G CA 0.489 45.602 45.100 0.022 0.000 0.710 86 G HN 0.290 nan 8.290 nan 0.000 0.522 87 V N 0.420 120.269 119.914 -0.109 0.000 2.811 87 V HA 0.344 4.465 4.120 0.001 0.000 0.302 87 V C 0.821 176.812 176.094 -0.171 0.000 1.063 87 V CA 0.175 62.325 62.300 -0.250 0.000 1.088 87 V CB 1.772 33.288 31.823 -0.511 0.000 0.982 87 V HN 0.477 nan 8.190 nan 0.000 0.485 88 E N 3.857 124.008 120.200 -0.081 0.000 2.191 88 E HA 0.606 4.957 4.350 0.001 0.000 0.278 88 E C -1.431 175.168 176.600 -0.003 0.000 0.972 88 E CA -0.583 55.841 56.400 0.040 0.000 0.804 88 E CB 1.431 31.249 29.700 0.197 0.000 1.110 88 E HN 0.570 nan 8.360 nan 0.000 0.394 89 I N 4.562 125.124 120.570 -0.012 0.000 2.582 89 I HA 0.318 4.489 4.170 0.001 0.000 0.292 89 I C -0.814 175.314 176.117 0.019 0.000 1.066 89 I CA -0.766 60.474 61.300 -0.100 0.000 1.053 89 I CB 1.349 39.191 38.000 -0.263 0.000 1.241 89 I HN 0.551 nan 8.210 nan 0.000 0.421 90 Y N 3.145 123.452 120.300 0.013 0.000 3.013 90 Y HA 0.875 5.426 4.550 0.001 0.000 0.310 90 Y C -0.979 174.995 175.900 0.124 0.000 1.450 90 Y CA -1.121 57.009 58.100 0.050 0.000 1.091 90 Y CB 0.436 38.926 38.460 0.050 0.000 1.373 90 Y HN 0.401 nan 8.280 nan 0.000 0.590 91 Q N -0.555 119.406 119.800 0.269 0.000 2.484 91 Q HA 0.671 5.011 4.340 0.001 0.000 0.285 91 Q C -1.513 174.613 176.000 0.210 0.000 1.097 91 Q CA -0.940 54.986 55.803 0.204 0.000 0.802 91 Q CB 2.459 31.330 28.738 0.221 0.000 1.444 91 Q HN 0.709 nan 8.270 nan 0.000 0.429 92 T N 0.450 115.073 114.554 0.114 0.000 2.885 92 T HA 0.440 4.791 4.350 0.001 0.000 0.285 92 T C -0.594 174.147 174.700 0.069 0.000 1.019 92 T CA -0.985 61.176 62.100 0.103 0.000 1.010 92 T CB 1.112 70.014 68.868 0.057 0.000 1.022 92 T HN 0.689 nan 8.240 nan 0.000 0.466 93 S N 2.772 118.513 115.700 0.068 0.000 3.074 93 S HA 0.061 4.532 4.470 0.001 0.000 0.359 93 S C 0.352 174.966 174.600 0.024 0.000 1.207 93 S CA -0.457 57.768 58.200 0.042 0.000 1.061 93 S CB -1.080 62.145 63.200 0.042 0.000 0.769 93 S HN 0.817 nan 8.310 nan 0.000 0.512 94 L N 1.974 123.201 121.223 0.008 0.000 2.939 94 L HA -0.182 4.159 4.340 0.001 0.000 0.705 94 L C 1.575 178.425 176.870 -0.033 0.000 1.098 94 L CA 0.041 54.874 54.840 -0.011 0.000 1.347 94 L CB -2.238 39.818 42.059 -0.004 0.000 1.956 94 L HN 1.202 nan 8.230 nan 0.000 0.922 95 G N 0.869 109.629 108.800 -0.067 0.000 3.346 95 G HA2 -0.409 3.552 3.960 0.001 0.000 0.366 95 G HA3 -0.409 3.552 3.960 0.001 0.000 0.366 95 G C 0.421 175.213 174.900 -0.181 0.000 1.891 95 G CA 0.799 45.804 45.100 -0.158 0.000 2.071 95 G HN 0.774 nan 8.290 nan 0.000 0.902 96 E N 1.112 121.233 120.200 -0.131 0.000 0.980 96 E HA -0.168 4.183 4.350 0.001 0.000 0.327 96 E C -0.077 176.494 176.600 -0.047 0.000 0.537 96 E CA 0.771 57.117 56.400 -0.091 0.000 1.202 96 E CB -0.407 29.275 29.700 -0.030 0.000 0.593 96 E HN 0.387 nan 8.360 nan 0.000 0.345 97 Y N 2.091 122.345 120.300 -0.077 0.000 2.578 97 Y HA 0.063 4.614 4.550 0.001 0.000 0.339 97 Y C 1.186 176.959 175.900 -0.211 0.000 1.231 97 Y CA 0.427 58.448 58.100 -0.132 0.000 1.461 97 Y CB 0.531 38.938 38.460 -0.087 0.000 1.323 97 Y HN 0.410 nan 8.280 nan 0.000 0.590 98 K N 2.441 122.717 120.400 -0.205 0.000 2.607 98 K HA 0.640 4.961 4.320 0.001 0.000 0.287 98 K C -2.256 173.956 176.600 -0.646 0.000 0.996 98 K CA -0.790 55.253 56.287 -0.407 0.000 0.876 98 K CB 1.317 33.535 32.500 -0.470 0.000 1.496 98 K HN 0.406 nan 8.250 nan 0.000 0.415 99 L N -0.934 120.111 121.223 -0.296 0.000 2.510 99 L HA 0.587 4.928 4.340 0.001 0.000 0.252 99 L C -1.232 175.769 176.870 0.220 0.000 1.091 99 L CA -0.744 54.077 54.840 -0.032 0.000 0.888 99 L CB 0.983 42.996 42.059 -0.076 0.000 1.507 99 L HN 0.681 nan 8.230 nan 0.000 0.407 100 N N 0.978 119.909 118.700 0.384 0.000 2.406 100 N HA 0.148 4.889 4.740 0.001 0.000 0.251 100 N C 0.176 175.846 175.510 0.266 0.000 1.069 100 N CA -0.359 52.877 53.050 0.309 0.000 0.947 100 N CB 1.069 39.707 38.487 0.252 0.000 1.111 100 N HN 0.779 nan 8.380 nan 0.000 0.497 101 L N 7.579 128.902 121.223 0.167 0.000 2.068 101 L HA 0.244 4.585 4.340 0.001 0.000 0.204 101 L C -1.019 175.912 176.870 0.102 0.000 1.076 101 L CA 1.162 56.088 54.840 0.143 0.000 0.753 101 L CB -1.436 40.679 42.059 0.093 0.000 0.910 101 L HN 0.433 nan 8.230 nan 0.000 0.439 102 P HA -0.197 nan 4.420 nan 0.000 0.218 102 P C 1.471 178.756 177.300 -0.024 0.000 1.148 102 P CA 1.463 64.573 63.100 0.016 0.000 0.822 102 P CB 0.113 31.820 31.700 0.012 0.000 0.784 103 E N -1.417 118.740 120.200 -0.071 0.000 2.046 103 E HA -0.161 4.190 4.350 0.001 0.000 0.190 103 E C 1.227 177.621 176.600 -0.343 0.000 0.982 103 E CA 0.945 57.190 56.400 -0.260 0.000 0.800 103 E CB -0.286 29.140 29.700 -0.458 0.000 0.756 103 E HN 0.299 nan 8.360 nan 0.000 0.449 104 Y N -0.321 119.997 120.300 0.030 0.000 2.482 104 Y HA 0.132 4.683 4.550 0.002 0.000 0.270 104 Y C 0.860 176.782 175.900 0.036 0.000 1.152 104 Y CA -0.614 57.501 58.100 0.025 0.000 1.292 104 Y CB 0.337 38.801 38.460 0.006 0.000 1.070 104 Y HN 0.109 nan 8.280 nan 0.000 0.528 105 M N 0.246 119.947 119.600 0.169 0.000 2.249 105 M HA -0.055 4.426 4.480 0.001 0.000 0.340 105 M C -0.549 175.849 176.300 0.164 0.000 1.166 105 M CA -0.174 55.203 55.300 0.128 0.000 1.115 105 M CB 0.380 33.016 32.600 0.060 0.000 1.606 105 M HN 0.295 nan 8.290 nan 0.000 0.448 106 W N 7.076 128.358 121.300 -0.030 0.000 2.481 106 W HA 0.358 5.019 4.660 0.003 0.000 0.320 106 W C -1.038 175.450 176.519 -0.051 0.000 1.209 106 W CA -0.803 56.514 57.345 -0.047 0.000 1.400 106 W CB 0.176 29.585 29.460 -0.084 0.000 1.361 106 W HN 0.558 nan 8.180 nan 0.000 0.456 107 K N 8.554 128.755 120.400 -0.333 0.000 2.357 107 K HA 0.271 4.592 4.320 0.001 0.000 0.251 107 K C -1.843 174.456 176.600 -0.501 0.000 1.069 107 K CA -1.334 54.690 56.287 -0.439 0.000 0.994 107 K CB 0.965 33.359 32.500 -0.176 0.000 1.411 107 K HN 0.340 nan 8.250 nan 0.000 0.450 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 62.851 63.100 -0.415 0.000 0.800 108 P CB 0.000 31.313 31.700 -0.645 0.000 0.726