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 1xed_1_F DATA FIRST_RESID 2 DATA SEQUENCE SPIFGPEEVN SVEGNSVSIT cYYPPTSVNR HTRKYWcRQG ARGGcITLIS DATA SEQUENCE SEGYVSSKYA GRANLTNFPE NGTFVVNIAQ LSQDDSGRYK cGLGINSRGL DATA SEQUENCE SFDVSLEVLE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 P HA 0.367 nan 4.420 nan 0.000 0.261 3 P C -0.379 177.049 177.300 0.213 0.000 1.352 3 P CA -0.090 63.128 63.100 0.197 0.000 0.891 3 P CB -0.012 31.809 31.700 0.201 0.000 1.383 4 I N 0.595 121.167 120.570 0.003 0.000 2.392 4 I HA 0.379 4.550 4.170 0.000 0.000 0.295 4 I C 0.161 176.117 176.117 -0.269 0.000 0.985 4 I CA -0.867 60.483 61.300 0.083 0.000 1.221 4 I CB 0.503 38.601 38.000 0.163 0.000 1.366 4 I HN -0.203 nan 8.210 nan 0.000 0.467 5 F N 2.291 122.199 119.950 -0.069 0.000 2.603 5 F HA 0.832 5.359 4.527 0.000 0.000 0.317 5 F C 0.648 175.950 175.800 -0.830 0.000 1.066 5 F CA -0.353 57.325 58.000 -0.538 0.000 0.941 5 F CB 2.422 41.242 39.000 -0.299 0.000 1.291 5 F HN 0.608 nan 8.300 nan 0.000 0.472 6 G N 0.317 108.337 108.800 -1.301 0.000 2.364 6 G HA2 0.470 4.430 3.960 0.000 0.000 0.286 6 G HA3 0.470 4.430 3.960 0.000 0.000 0.286 6 G C -3.323 171.339 174.900 -0.398 0.000 1.241 6 G CA -0.833 43.863 45.100 -0.673 0.000 0.887 6 G HN 0.256 nan 8.290 nan 0.000 0.484 7 P HA 0.382 nan 4.420 nan 0.000 0.286 7 P C 0.313 177.889 177.300 0.460 0.000 1.321 7 P CA -0.100 63.122 63.100 0.203 0.000 0.790 7 P CB 1.410 33.192 31.700 0.136 0.000 0.897 8 E N 2.156 122.635 120.200 0.464 0.000 2.118 8 E HA -0.174 4.176 4.350 0.000 0.000 0.195 8 E C 0.622 177.346 176.600 0.206 0.000 0.992 8 E CA 1.188 57.798 56.400 0.349 0.000 0.804 8 E CB 0.275 30.120 29.700 0.241 0.000 0.741 8 E HN 0.618 nan 8.360 nan 0.000 0.458 9 E N -0.660 119.648 120.200 0.181 0.000 2.331 9 E HA 0.435 4.785 4.350 0.000 0.000 0.275 9 E C -1.448 175.228 176.600 0.127 0.000 0.895 9 E CA -0.686 55.798 56.400 0.141 0.000 0.753 9 E CB 2.128 31.888 29.700 0.100 0.000 1.216 9 E HN -0.173 nan 8.360 nan 0.000 0.434 10 V N 2.940 122.929 119.914 0.125 0.000 2.577 10 V HA 0.437 4.557 4.120 0.000 0.000 0.303 10 V C -0.787 175.354 176.094 0.079 0.000 1.042 10 V CA -0.944 61.411 62.300 0.092 0.000 0.872 10 V CB 1.858 33.736 31.823 0.091 0.000 0.998 10 V HN 0.697 nan 8.190 nan 0.000 0.423 11 N N 2.171 120.903 118.700 0.053 0.000 2.314 11 N HA 0.736 5.476 4.740 0.000 0.000 0.304 11 N C -0.575 174.951 175.510 0.026 0.000 1.073 11 N CA -0.215 52.863 53.050 0.046 0.000 0.822 11 N CB 2.346 40.858 38.487 0.041 0.000 1.280 11 N HN 0.697 nan 8.380 nan 0.000 0.489 12 S N 0.218 115.932 115.700 0.024 0.000 2.819 12 S HA 0.673 5.143 4.470 0.000 0.000 0.299 12 S C -1.599 173.002 174.600 0.003 0.000 1.192 12 S CA -0.476 57.726 58.200 0.003 0.000 0.847 12 S CB 0.966 64.160 63.200 -0.009 0.000 1.224 12 S HN 0.120 nan 8.310 nan 0.000 0.537 13 V N 1.783 121.683 119.914 -0.023 0.000 2.735 13 V HA 0.499 4.619 4.120 0.000 0.000 0.310 13 V C -0.155 175.903 176.094 -0.060 0.000 1.061 13 V CA -0.815 61.464 62.300 -0.035 0.000 0.913 13 V CB 1.609 33.386 31.823 -0.076 0.000 1.005 13 V HN 0.953 nan 8.190 nan 0.000 0.428 14 E N 1.942 122.130 120.200 -0.021 0.000 2.585 14 E HA 0.306 4.656 4.350 0.000 0.000 0.252 14 E C 1.148 177.691 176.600 -0.095 0.000 0.981 14 E CA 1.312 57.710 56.400 -0.004 0.000 0.943 14 E CB 0.119 29.873 29.700 0.089 0.000 0.923 14 E HN 1.063 nan 8.360 nan 0.000 0.486 15 G N 3.653 112.413 108.800 -0.065 0.000 2.238 15 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 15 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 15 G C 0.079 174.922 174.900 -0.096 0.000 0.996 15 G CA 0.091 45.140 45.100 -0.084 0.000 0.632 15 G HN 0.627 nan 8.290 nan 0.000 0.503 16 N N 0.144 118.783 118.700 -0.101 0.000 2.476 16 N HA 0.639 5.379 4.740 0.000 0.000 0.287 16 N C 0.113 175.575 175.510 -0.079 0.000 1.262 16 N CA 0.027 53.023 53.050 -0.089 0.000 0.980 16 N CB 1.041 39.475 38.487 -0.089 0.000 1.163 16 N HN 0.469 nan 8.380 nan 0.000 0.592 17 S N -0.791 114.861 115.700 -0.080 0.000 2.566 17 S HA 0.683 5.154 4.470 0.000 0.000 0.298 17 S C -0.552 173.993 174.600 -0.093 0.000 1.083 17 S CA -0.802 57.341 58.200 -0.095 0.000 0.978 17 S CB 1.308 64.451 63.200 -0.096 0.000 1.073 17 S HN 0.414 nan 8.310 nan 0.000 0.491 18 V N -0.988 118.856 119.914 -0.118 0.000 2.864 18 V HA 0.897 5.017 4.120 0.000 0.000 0.314 18 V C -0.313 175.690 176.094 -0.152 0.000 1.073 18 V CA -0.657 61.574 62.300 -0.116 0.000 0.956 18 V CB 1.565 33.322 31.823 -0.110 0.000 1.023 18 V HN 0.938 nan 8.190 nan 0.000 0.435 19 S N 3.884 119.504 115.700 -0.133 0.000 2.640 19 S HA 0.704 5.174 4.470 0.000 0.000 0.320 19 S C -0.757 173.748 174.600 -0.159 0.000 1.097 19 S CA -0.609 57.502 58.200 -0.148 0.000 1.092 19 S CB 0.429 63.564 63.200 -0.108 0.000 0.988 19 S HN 0.643 nan 8.310 nan 0.000 0.470 20 I N 4.695 125.124 120.570 -0.234 0.000 2.312 20 I HA 0.296 4.466 4.170 0.000 0.000 0.290 20 I C 0.302 176.284 176.117 -0.225 0.000 1.008 20 I CA -0.283 60.884 61.300 -0.222 0.000 1.226 20 I CB 1.018 38.797 38.000 -0.368 0.000 1.371 20 I HN 0.452 nan 8.210 nan 0.000 0.468 21 T N 5.739 120.190 114.554 -0.172 0.000 2.758 21 T HA 0.380 4.731 4.350 0.000 0.000 0.285 21 T C -0.243 174.311 174.700 -0.244 0.000 0.981 21 T CA -0.211 61.745 62.100 -0.240 0.000 0.965 21 T CB 0.746 69.509 68.868 -0.175 0.000 0.927 21 T HN 0.559 nan 8.240 nan 0.000 0.448 22 c N 3.835 122.132 118.600 -0.504 0.000 2.417 22 c HA 0.628 5.198 4.570 0.000 0.000 0.324 22 c C -0.639 173.252 174.090 -0.332 0.000 1.240 22 c CA -1.108 54.991 56.329 -0.383 0.000 1.632 22 c CB -0.197 41.976 42.510 -0.561 0.000 2.241 22 c HN 0.798 nan 8.230 nan 0.000 0.499 23 Y N 2.245 122.469 120.300 -0.128 0.000 2.361 23 Y HA 0.630 5.181 4.550 0.000 0.000 0.332 23 Y C 0.146 176.128 175.900 0.137 0.000 1.101 23 Y CA -0.414 57.647 58.100 -0.066 0.000 1.137 23 Y CB 0.743 39.158 38.460 -0.075 0.000 1.207 23 Y HN 0.738 nan 8.280 nan 0.000 0.463 24 Y N -0.362 120.076 120.300 0.231 0.000 2.588 24 Y HA 0.743 5.294 4.550 0.000 0.000 0.343 24 Y C -3.350 172.650 175.900 0.166 0.000 1.065 24 Y CA -4.026 54.201 58.100 0.211 0.000 1.038 24 Y CB 0.697 39.273 38.460 0.194 0.000 1.297 24 Y HN 0.304 nan 8.280 nan 0.000 0.467 25 P HA 0.162 nan 4.420 nan 0.000 0.262 25 P C -2.507 174.953 177.300 0.267 0.000 1.199 25 P CA -0.796 62.448 63.100 0.239 0.000 0.763 25 P CB 0.257 32.081 31.700 0.206 0.000 0.790 26 P HA -0.025 nan 4.420 nan 0.000 0.232 26 P C -0.123 177.245 177.300 0.114 0.000 1.606 26 P CA 0.515 63.680 63.100 0.108 0.000 1.105 26 P CB -0.649 31.070 31.700 0.031 0.000 1.919 27 T N -3.568 111.076 114.554 0.149 0.000 2.950 27 T HA 0.347 4.697 4.350 0.000 0.000 0.288 27 T C 1.284 176.004 174.700 0.033 0.000 1.035 27 T CA -0.572 61.579 62.100 0.084 0.000 1.028 27 T CB 1.375 70.294 68.868 0.084 0.000 1.109 27 T HN -0.151 nan 8.240 nan 0.000 0.514 28 S N 0.339 116.044 115.700 0.008 0.000 2.383 28 S HA -0.071 4.399 4.470 0.000 0.000 0.227 28 S C 2.200 176.764 174.600 -0.060 0.000 1.026 28 S CA 0.824 58.981 58.200 -0.071 0.000 0.981 28 S CB -0.546 62.689 63.200 0.059 0.000 0.818 28 S HN 0.575 nan 8.310 nan 0.000 0.472 29 V N 3.160 123.103 119.914 0.048 0.000 2.252 29 V HA -0.236 3.884 4.120 0.000 0.000 0.249 29 V C 2.104 178.195 176.094 -0.004 0.000 1.056 29 V CA 1.857 64.199 62.300 0.069 0.000 1.022 29 V CB -0.771 31.085 31.823 0.054 0.000 0.641 29 V HN 0.439 nan 8.190 nan 0.000 0.445 30 N N -0.215 118.458 118.700 -0.045 0.000 2.270 30 N HA -0.115 4.625 4.740 0.000 0.000 0.181 30 N C 1.923 177.269 175.510 -0.274 0.000 1.016 30 N CA 0.860 53.800 53.050 -0.182 0.000 0.870 30 N CB -0.539 37.872 38.487 -0.127 0.000 0.979 30 N HN 0.362 nan 8.380 nan 0.000 0.431 31 R N 0.519 120.918 120.500 -0.167 0.000 2.200 31 R HA -0.120 4.221 4.340 0.000 0.000 0.234 31 R C 0.763 176.888 176.300 -0.292 0.000 1.127 31 R CA 1.227 57.208 56.100 -0.199 0.000 0.989 31 R CB -0.045 30.085 30.300 -0.283 0.000 0.869 31 R HN 0.422 nan 8.270 nan 0.000 0.459 32 H N -0.586 118.455 119.070 -0.049 0.000 2.506 32 H HA 0.063 4.619 4.556 0.000 0.000 0.289 32 H C 0.618 175.897 175.328 -0.083 0.000 1.009 32 H CA 0.901 56.917 56.048 -0.052 0.000 1.303 32 H CB -0.345 29.401 29.762 -0.028 0.000 1.453 32 H HN 0.191 nan 8.280 nan 0.000 0.526 33 T N 0.536 115.088 114.554 -0.004 0.000 2.939 33 T HA -0.022 4.328 4.350 0.000 0.000 0.319 33 T C 0.712 175.349 174.700 -0.104 0.000 1.082 33 T CA -0.640 61.429 62.100 -0.052 0.000 1.133 33 T CB 1.325 70.145 68.868 -0.081 0.000 1.019 33 T HN 0.270 nan 8.240 nan 0.000 0.548 34 R N 1.747 122.214 120.500 -0.055 0.000 2.538 34 R HA 0.084 4.424 4.340 0.000 0.000 0.282 34 R C -0.342 175.885 176.300 -0.122 0.000 1.009 34 R CA -0.081 55.989 56.100 -0.049 0.000 1.063 34 R CB 0.292 30.607 30.300 0.024 0.000 0.945 34 R HN 0.533 nan 8.270 nan 0.000 0.414 35 K N 4.722 124.975 120.400 -0.245 0.000 2.164 35 K HA 0.255 4.575 4.320 0.000 0.000 0.258 35 K C -0.976 175.479 176.600 -0.242 0.000 0.951 35 K CA -0.591 55.350 56.287 -0.577 0.000 0.844 35 K CB 1.576 33.389 32.500 -1.144 0.000 1.099 35 K HN 0.590 nan 8.250 nan 0.000 0.435 36 Y N -1.520 118.713 120.300 -0.112 0.000 2.615 36 Y HA 0.640 5.190 4.550 0.000 0.000 0.341 36 Y C -1.334 174.814 175.900 0.413 0.000 1.089 36 Y CA -1.446 56.739 58.100 0.142 0.000 1.049 36 Y CB 1.666 40.187 38.460 0.102 0.000 1.296 36 Y HN 0.636 nan 8.280 nan 0.000 0.470 37 W N 4.461 126.036 121.300 0.458 0.000 2.756 37 W HA 0.643 5.303 4.660 0.000 0.000 0.333 37 W C -1.879 174.869 176.519 0.381 0.000 1.025 37 W CA -1.365 56.228 57.345 0.415 0.000 1.246 37 W CB 1.769 31.439 29.460 0.351 0.000 1.358 37 W HN 1.125 nan 8.180 nan 0.000 0.444 38 c N 4.022 122.616 118.600 -0.010 0.000 2.971 38 c HA 0.826 5.397 4.570 0.000 0.000 0.310 38 c C -0.475 173.433 174.090 -0.304 0.000 1.285 38 c CA -1.081 55.178 56.329 -0.117 0.000 1.593 38 c CB 1.940 44.428 42.510 -0.036 0.000 2.076 38 c HN 0.827 nan 8.230 nan 0.000 0.472 39 R N 0.856 121.181 120.500 -0.291 0.000 2.393 39 R HA 0.451 4.791 4.340 0.000 0.000 0.310 39 R C -0.523 175.547 176.300 -0.382 0.000 0.968 39 R CA -0.139 55.633 56.100 -0.547 0.000 0.867 39 R CB 0.946 30.926 30.300 -0.533 0.000 1.124 39 R HN 0.893 nan 8.270 nan 0.000 0.450 40 Q N 1.876 121.430 119.800 -0.409 0.000 2.293 40 Q HA 0.215 4.555 4.340 0.000 0.000 0.263 40 Q C 0.094 175.962 176.000 -0.221 0.000 1.002 40 Q CA -0.212 55.439 55.803 -0.252 0.000 0.910 40 Q CB 1.665 30.276 28.738 -0.212 0.000 1.185 40 Q HN 0.800 nan 8.270 nan 0.000 0.401 41 G N 0.984 109.689 108.800 -0.159 0.000 2.539 41 G HA2 0.307 4.267 3.960 0.000 0.000 0.258 41 G HA3 0.307 4.267 3.960 0.000 0.000 0.258 41 G C 0.704 175.544 174.900 -0.100 0.000 1.202 41 G CA -0.044 44.982 45.100 -0.123 0.000 0.851 41 G HN 0.761 nan 8.290 nan 0.000 0.556 42 A N 1.063 123.835 122.820 -0.080 0.000 2.070 42 A HA 0.089 4.409 4.320 0.000 0.000 0.220 42 A C 2.709 180.261 177.584 -0.055 0.000 1.159 42 A CA 2.263 54.263 52.037 -0.063 0.000 0.656 42 A CB -0.589 18.382 19.000 -0.047 0.000 0.800 42 A HN 0.984 nan 8.150 nan 0.000 0.453 43 R N -1.194 119.272 120.500 -0.055 0.000 2.075 43 R HA 0.260 4.600 4.340 0.000 0.000 0.232 43 R C 1.917 178.186 176.300 -0.052 0.000 1.126 43 R CA 1.912 57.983 56.100 -0.048 0.000 0.963 43 R CB -1.370 28.902 30.300 -0.047 0.000 0.858 43 R HN 1.808 nan 8.270 nan 0.000 0.435 44 G N -3.021 105.741 108.800 -0.063 0.000 2.276 44 G HA2 0.231 4.191 3.960 0.000 0.000 0.177 44 G HA3 0.231 4.191 3.960 0.000 0.000 0.177 44 G C 0.371 175.228 174.900 -0.071 0.000 1.017 44 G CA 0.081 45.142 45.100 -0.064 0.000 0.750 44 G HN 1.293 nan 8.290 nan 0.000 0.506 45 G N -1.321 107.430 108.800 -0.082 0.000 2.568 45 G HA2 0.535 4.495 3.960 0.000 0.000 0.313 45 G HA3 0.535 4.495 3.960 0.000 0.000 0.313 45 G C -0.582 174.252 174.900 -0.111 0.000 1.227 45 G CA -0.302 44.745 45.100 -0.090 0.000 0.979 45 G HN 0.846 nan 8.290 nan 0.000 0.486 46 c N 1.323 119.851 118.600 -0.119 0.000 2.293 46 c HA 0.588 5.158 4.570 0.000 0.000 0.323 46 c C -0.355 173.649 174.090 -0.143 0.000 1.240 46 c CA -0.922 55.324 56.329 -0.138 0.000 1.497 46 c CB -1.396 41.041 42.510 -0.122 0.000 2.171 46 c HN 0.452 nan 8.230 nan 0.000 0.465 47 I N 5.310 125.800 120.570 -0.133 0.000 2.337 47 I HA 0.216 4.386 4.170 0.000 0.000 0.291 47 I C 1.053 177.127 176.117 -0.072 0.000 1.046 47 I CA 0.567 61.805 61.300 -0.103 0.000 1.324 47 I CB 0.819 38.771 38.000 -0.080 0.000 1.409 47 I HN 0.520 nan 8.210 nan 0.000 0.494 48 T N 7.163 121.686 114.554 -0.052 0.000 2.902 48 T HA 0.158 4.508 4.350 0.000 0.000 0.301 48 T C 1.401 176.212 174.700 0.185 0.000 1.012 48 T CA 0.161 62.296 62.100 0.058 0.000 1.151 48 T CB 0.499 69.380 68.868 0.023 0.000 0.946 48 T HN 0.446 nan 8.240 nan 0.000 0.542 49 L N 3.087 124.403 121.223 0.155 0.000 2.425 49 L HA 0.540 4.880 4.340 0.000 0.000 0.215 49 L C 0.685 177.601 176.870 0.076 0.000 1.065 49 L CA 0.349 55.172 54.840 -0.028 0.000 0.842 49 L CB 0.334 42.200 42.059 -0.323 0.000 1.033 49 L HN 0.542 nan 8.230 nan 0.000 0.474 50 I N -0.458 120.296 120.570 0.306 0.000 2.785 50 I HA 0.258 4.428 4.170 0.000 0.000 0.293 50 I C -1.198 175.129 176.117 0.350 0.000 1.446 50 I CA -0.260 61.218 61.300 0.297 0.000 1.028 50 I CB 2.163 40.363 38.000 0.332 0.000 1.349 50 I HN 0.016 nan 8.210 nan 0.000 0.438 51 S N 2.793 118.662 115.700 0.281 0.000 2.667 51 S HA 0.436 4.906 4.470 0.000 0.000 0.292 51 S C 0.522 175.192 174.600 0.117 0.000 1.126 51 S CA 0.055 58.386 58.200 0.219 0.000 0.881 51 S CB 1.662 64.998 63.200 0.226 0.000 1.132 51 S HN 0.752 nan 8.310 nan 0.000 0.492 52 S N -0.022 115.698 115.700 0.035 0.000 2.561 52 S HA 0.012 4.482 4.470 0.000 0.000 0.225 52 S C 0.948 175.558 174.600 0.017 0.000 0.977 52 S CA 0.234 58.428 58.200 -0.009 0.000 0.926 52 S CB -0.484 62.660 63.200 -0.094 0.000 0.769 52 S HN 0.694 nan 8.310 nan 0.000 0.533 53 E N 1.372 121.602 120.200 0.050 0.000 2.274 53 E HA 0.108 4.458 4.350 0.000 0.000 0.194 53 E C 1.672 178.313 176.600 0.068 0.000 0.996 53 E CA 0.904 57.336 56.400 0.053 0.000 0.840 53 E CB -0.479 29.258 29.700 0.063 0.000 0.772 53 E HN 0.740 nan 8.360 nan 0.000 0.491 54 G N 0.327 109.181 108.800 0.089 0.000 2.336 54 G HA2 -0.259 3.701 3.960 0.000 0.000 0.194 54 G HA3 -0.259 3.701 3.960 0.000 0.000 0.194 54 G C 0.018 174.980 174.900 0.102 0.000 0.999 54 G CA -0.079 45.067 45.100 0.076 0.000 0.669 54 G HN 0.279 nan 8.290 nan 0.000 0.482 55 Y N 1.740 122.062 120.300 0.035 0.000 2.597 55 Y HA 0.453 5.003 4.550 0.000 0.000 0.336 55 Y C -0.031 175.908 175.900 0.066 0.000 1.216 55 Y CA 0.364 58.489 58.100 0.041 0.000 1.463 55 Y CB 0.977 39.456 38.460 0.031 0.000 1.303 55 Y HN 0.275 nan 8.280 nan 0.000 0.576 56 V N 6.198 125.600 119.914 -0.853 0.000 2.655 56 V HA 0.164 4.284 4.120 0.000 0.000 0.301 56 V C -0.282 175.370 176.094 -0.736 0.000 1.082 56 V CA -1.067 60.892 62.300 -0.568 0.000 0.899 56 V CB 1.529 33.248 31.823 -0.173 0.000 1.014 56 V HN 0.919 nan 8.190 nan 0.000 0.429 57 S N 3.185 118.575 115.700 -0.517 0.000 2.559 57 S HA 0.026 4.496 4.470 0.000 0.000 0.282 57 S C 1.519 176.063 174.600 -0.094 0.000 1.336 57 S CA 0.576 58.626 58.200 -0.252 0.000 1.037 57 S CB 0.938 64.044 63.200 -0.156 0.000 0.853 57 S HN 0.837 nan 8.310 nan 0.000 0.523 58 S N 3.883 119.567 115.700 -0.027 0.000 2.402 58 S HA -0.042 4.428 4.470 0.000 0.000 0.229 58 S C 2.293 176.934 174.600 0.069 0.000 1.021 58 S CA 1.419 59.630 58.200 0.018 0.000 0.974 58 S CB -0.603 62.616 63.200 0.032 0.000 0.800 58 S HN 0.908 nan 8.310 nan 0.000 0.484 59 K N 0.321 120.785 120.400 0.107 0.000 2.366 59 K HA 0.144 4.464 4.320 0.000 0.000 0.198 59 K C 1.346 178.141 176.600 0.324 0.000 1.044 59 K CA 0.713 57.109 56.287 0.181 0.000 0.973 59 K CB -0.936 31.678 32.500 0.189 0.000 0.767 59 K HN 0.691 nan 8.250 nan 0.000 0.475 60 Y N -0.083 120.235 120.300 0.030 0.000 2.458 60 Y HA 0.389 4.940 4.550 0.000 0.000 0.256 60 Y C 1.350 177.247 175.900 -0.006 0.000 1.159 60 Y CA -0.536 57.580 58.100 0.027 0.000 1.261 60 Y CB 0.661 39.150 38.460 0.049 0.000 1.119 60 Y HN 0.302 nan 8.280 nan 0.000 0.524 61 A N 0.656 123.548 122.820 0.119 0.000 2.548 61 A HA 0.324 4.644 4.320 0.000 0.000 0.247 61 A C 1.385 178.981 177.584 0.019 0.000 1.067 61 A CA 0.757 52.820 52.037 0.044 0.000 0.757 61 A CB -0.768 18.246 19.000 0.022 0.000 0.996 61 A HN 0.755 nan 8.150 nan 0.000 0.504 62 G N 2.145 110.946 108.800 0.001 0.000 2.323 62 G HA2 -0.183 3.777 3.960 0.000 0.000 0.292 62 G HA3 -0.183 3.777 3.960 0.000 0.000 0.292 62 G C 0.328 175.210 174.900 -0.031 0.000 1.040 62 G CA 1.037 46.129 45.100 -0.013 0.000 0.942 62 G HN 2.280 nan 8.290 nan 0.000 0.506 63 R N -2.681 117.784 120.500 -0.058 0.000 2.507 63 R HA 0.600 4.940 4.340 0.000 0.000 0.180 63 R C -0.123 176.065 176.300 -0.186 0.000 0.574 63 R CA 0.669 56.707 56.100 -0.103 0.000 0.804 63 R CB -0.522 29.720 30.300 -0.098 0.000 1.231 63 R HN 1.811 nan 8.270 nan 0.000 0.565 64 A N 0.959 123.691 122.820 -0.147 0.000 2.586 64 A HA 0.600 4.920 4.320 0.000 0.000 0.296 64 A C -1.977 175.571 177.584 -0.061 0.000 1.040 64 A CA -0.522 51.407 52.037 -0.180 0.000 0.701 64 A CB 1.060 19.848 19.000 -0.353 0.000 1.277 64 A HN 0.527 nan 8.150 nan 0.000 0.413 65 N N 0.182 118.852 118.700 -0.050 0.000 2.405 65 N HA 0.668 5.408 4.740 0.000 0.000 0.274 65 N C -1.525 173.992 175.510 0.013 0.000 1.170 65 N CA -0.622 52.425 53.050 -0.006 0.000 0.848 65 N CB 1.581 40.058 38.487 -0.016 0.000 1.629 65 N HN 0.791 nan 8.380 nan 0.000 0.481 66 L N 0.208 121.458 121.223 0.046 0.000 2.346 66 L HA 0.800 5.140 4.340 0.000 0.000 0.274 66 L C -1.092 175.804 176.870 0.043 0.000 1.007 66 L CA -0.292 54.600 54.840 0.087 0.000 0.818 66 L CB 2.035 44.174 42.059 0.133 0.000 1.284 66 L HN 0.812 nan 8.230 nan 0.000 0.424 67 T N 3.347 117.939 114.554 0.062 0.000 2.991 67 T HA 0.245 4.595 4.350 0.000 0.000 0.303 67 T C -0.859 173.751 174.700 -0.150 0.000 1.015 67 T CA -0.527 61.508 62.100 -0.108 0.000 1.007 67 T CB 1.185 69.944 68.868 -0.182 0.000 1.034 67 T HN 0.617 nan 8.240 nan 0.000 0.446 68 N N 2.250 120.814 118.700 -0.228 0.000 2.479 68 N HA 0.423 5.163 4.740 0.000 0.000 0.285 68 N C -1.195 174.104 175.510 -0.352 0.000 1.075 68 N CA -0.415 52.578 53.050 -0.094 0.000 0.967 68 N CB 0.588 39.056 38.487 -0.032 0.000 1.137 68 N HN 0.390 nan 8.380 nan 0.000 0.472 69 F N 4.440 124.448 119.950 0.096 0.000 2.449 69 F HA 0.373 4.900 4.527 0.000 0.000 0.344 69 F C -1.687 174.120 175.800 0.012 0.000 1.180 69 F CA -1.697 56.315 58.000 0.020 0.000 1.209 69 F CB 1.695 40.669 39.000 -0.044 0.000 1.440 69 F HN 0.487 nan 8.300 nan 0.000 0.526 70 P HA -0.194 nan 4.420 nan 0.000 0.220 70 P C 0.928 178.267 177.300 0.065 0.000 1.144 70 P CA 1.433 64.609 63.100 0.127 0.000 0.800 70 P CB 0.281 32.022 31.700 0.069 0.000 0.772 71 E N -0.809 119.433 120.200 0.071 0.000 2.072 71 E HA -0.124 4.226 4.350 0.000 0.000 0.191 71 E C 1.701 178.296 176.600 -0.009 0.000 0.985 71 E CA 1.063 57.484 56.400 0.036 0.000 0.801 71 E CB -0.842 28.890 29.700 0.053 0.000 0.750 71 E HN 0.301 nan 8.360 nan 0.000 0.452 72 N N -0.204 118.479 118.700 -0.029 0.000 2.376 72 N HA 0.023 4.763 4.740 0.000 0.000 0.177 72 N C 0.773 176.152 175.510 -0.217 0.000 1.024 72 N CA 1.162 54.142 53.050 -0.117 0.000 0.893 72 N CB 0.352 38.723 38.487 -0.192 0.000 0.980 72 N HN 0.280 nan 8.380 nan 0.000 0.439 73 G N 1.142 109.756 108.800 -0.309 0.000 2.303 73 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 73 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 73 G C -0.047 174.179 174.900 -1.123 0.000 1.106 73 G CA 0.597 45.241 45.100 -0.760 0.000 0.900 73 G HN 0.629 nan 8.290 nan 0.000 0.495 74 T N -2.353 111.820 114.554 -0.636 0.000 2.821 74 T HA 0.873 5.223 4.350 0.000 0.000 0.306 74 T C -0.655 174.214 174.700 0.281 0.000 1.313 74 T CA -0.380 61.504 62.100 -0.360 0.000 1.012 74 T CB 2.632 71.099 68.868 -0.669 0.000 1.298 74 T HN 1.703 nan 8.240 nan 0.000 0.502 75 F N -0.613 119.409 119.950 0.119 0.000 2.601 75 F HA 0.853 5.380 4.527 0.000 0.000 0.309 75 F C -1.875 174.001 175.800 0.127 0.000 1.089 75 F CA -1.391 56.737 58.000 0.214 0.000 0.940 75 F CB 1.306 40.413 39.000 0.179 0.000 1.273 75 F HN 0.517 nan 8.300 nan 0.000 0.450 76 V N 3.092 123.180 119.914 0.290 0.000 2.540 76 V HA 0.618 4.738 4.120 0.000 0.000 0.302 76 V C -0.732 175.400 176.094 0.062 0.000 1.035 76 V CA -0.905 61.441 62.300 0.076 0.000 0.873 76 V CB 1.755 33.658 31.823 0.133 0.000 0.992 76 V HN 0.780 nan 8.190 nan 0.000 0.428 77 V N 4.378 124.225 119.914 -0.112 0.000 2.357 77 V HA 0.441 4.561 4.120 0.000 0.000 0.284 77 V C -0.288 175.642 176.094 -0.274 0.000 1.018 77 V CA -0.716 61.460 62.300 -0.207 0.000 0.841 77 V CB 1.451 32.975 31.823 -0.498 0.000 0.991 77 V HN 0.961 nan 8.190 nan 0.000 0.437 78 N N 4.947 123.531 118.700 -0.195 0.000 2.400 78 N HA 0.722 5.462 4.740 0.000 0.000 0.288 78 N C -0.999 174.356 175.510 -0.258 0.000 1.024 78 N CA -0.427 52.506 53.050 -0.195 0.000 0.894 78 N CB 1.890 40.308 38.487 -0.115 0.000 1.173 78 N HN 0.586 nan 8.380 nan 0.000 0.487 79 I N 1.382 121.780 120.570 -0.285 0.000 2.447 79 I HA 0.623 4.793 4.170 0.000 0.000 0.287 79 I C -0.267 175.710 176.117 -0.234 0.000 1.023 79 I CA -0.829 60.262 61.300 -0.348 0.000 1.083 79 I CB 1.673 39.428 38.000 -0.407 0.000 1.245 79 I HN 0.487 nan 8.210 nan 0.000 0.434 80 A N 4.071 126.764 122.820 -0.211 0.000 2.282 80 A HA 0.663 4.983 4.320 0.000 0.000 0.324 80 A C 0.009 177.522 177.584 -0.118 0.000 1.119 80 A CA -0.431 51.523 52.037 -0.138 0.000 0.880 80 A CB 0.872 19.807 19.000 -0.109 0.000 1.294 80 A HN 0.796 nan 8.150 nan 0.000 0.493 81 Q N -0.921 118.832 119.800 -0.079 0.000 2.463 81 Q HA -0.155 4.185 4.340 0.000 0.000 0.299 81 Q C -0.777 175.200 176.000 -0.038 0.000 1.353 81 Q CA 0.349 56.121 55.803 -0.050 0.000 0.828 81 Q CB -1.717 26.997 28.738 -0.041 0.000 1.157 81 Q HN 0.562 nan 8.270 nan 0.000 0.436 82 L N 1.016 122.213 121.223 -0.043 0.000 2.490 82 L HA 0.170 4.510 4.340 0.000 0.000 0.274 82 L C 1.020 177.901 176.870 0.018 0.000 1.201 82 L CA 0.465 55.297 54.840 -0.014 0.000 0.869 82 L CB 0.531 42.578 42.059 -0.021 0.000 1.123 82 L HN 0.379 nan 8.230 nan 0.000 0.484 83 S N 1.372 117.103 115.700 0.052 0.000 2.677 83 S HA 0.241 4.711 4.470 0.000 0.000 0.304 83 S C 0.343 174.992 174.600 0.082 0.000 1.108 83 S CA -0.737 57.502 58.200 0.066 0.000 0.944 83 S CB 1.880 65.123 63.200 0.072 0.000 1.127 83 S HN 0.576 nan 8.310 nan 0.000 0.511 84 Q N 0.955 120.803 119.800 0.080 0.000 2.135 84 Q HA -0.153 4.188 4.340 0.000 0.000 0.204 84 Q C 1.007 177.065 176.000 0.096 0.000 0.981 84 Q CA 2.611 58.463 55.803 0.082 0.000 0.856 84 Q CB -1.062 27.718 28.738 0.070 0.000 0.902 84 Q HN 0.886 nan 8.270 nan 0.000 0.425 85 D N 0.218 120.677 120.400 0.099 0.000 2.265 85 D HA -0.147 4.493 4.640 0.000 0.000 0.208 85 D C 0.956 177.354 176.300 0.163 0.000 0.977 85 D CA 1.276 55.343 54.000 0.112 0.000 0.871 85 D CB -0.053 40.809 40.800 0.104 0.000 0.925 85 D HN 0.388 nan 8.370 nan 0.000 0.485 86 D N 0.181 120.694 120.400 0.188 0.000 2.312 86 D HA -0.016 4.624 4.640 0.000 0.000 0.211 86 D C 0.224 176.718 176.300 0.323 0.000 0.964 86 D CA 0.435 54.602 54.000 0.278 0.000 0.877 86 D CB -0.001 40.925 40.800 0.209 0.000 0.924 86 D HN 0.075 nan 8.370 nan 0.000 0.515 87 S N 0.201 116.031 115.700 0.218 0.000 2.537 87 S HA 0.437 4.907 4.470 0.000 0.000 0.286 87 S C 0.744 175.475 174.600 0.218 0.000 1.299 87 S CA 0.082 58.406 58.200 0.206 0.000 1.067 87 S CB 1.420 64.698 63.200 0.129 0.000 0.864 87 S HN 0.420 nan 8.310 nan 0.000 0.494 88 G N 2.590 111.547 108.800 0.262 0.000 2.333 88 G HA2 0.336 4.297 3.960 0.000 0.000 0.288 88 G HA3 0.336 4.297 3.960 0.000 0.000 0.288 88 G C -1.854 173.098 174.900 0.088 0.000 1.286 88 G CA -1.134 44.025 45.100 0.097 0.000 0.865 88 G HN 0.582 nan 8.290 nan 0.000 0.506 89 R N -0.402 119.980 120.500 -0.197 0.000 2.393 89 R HA 0.694 5.034 4.340 0.000 0.000 0.310 89 R C -1.234 174.776 176.300 -0.484 0.000 0.968 89 R CA -0.475 55.532 56.100 -0.154 0.000 0.867 89 R CB 1.500 31.724 30.300 -0.128 0.000 1.124 89 R HN 0.519 nan 8.270 nan 0.000 0.450 90 Y N 0.390 120.566 120.300 -0.206 0.000 2.698 90 Y HA 0.535 5.085 4.550 0.000 0.000 0.332 90 Y C -0.231 175.473 175.900 -0.326 0.000 1.119 90 Y CA -1.081 56.748 58.100 -0.452 0.000 1.109 90 Y CB 1.816 39.636 38.460 -1.066 0.000 1.308 90 Y HN 0.202 nan 8.280 nan 0.000 0.499 91 K N 0.784 121.076 120.400 -0.179 0.000 2.523 91 K HA 0.644 4.964 4.320 0.000 0.000 0.257 91 K C -1.821 174.905 176.600 0.210 0.000 0.932 91 K CA -0.728 55.592 56.287 0.056 0.000 0.812 91 K CB 2.263 34.831 32.500 0.113 0.000 1.326 91 K HN 0.805 nan 8.250 nan 0.000 0.433 92 c N -0.201 118.605 118.600 0.342 0.000 2.417 92 c HA 1.010 5.581 4.570 0.000 0.000 0.324 92 c C 0.444 174.600 174.090 0.110 0.000 1.240 92 c CA -0.451 56.121 56.329 0.405 0.000 1.632 92 c CB 0.319 43.121 42.510 0.486 0.000 2.241 92 c HN 0.951 nan 8.230 nan 0.000 0.499 93 G N 1.930 110.465 108.800 -0.443 0.000 2.606 93 G HA2 0.657 4.618 3.960 0.000 0.000 0.300 93 G HA3 0.657 4.618 3.960 0.000 0.000 0.300 93 G C -1.823 172.629 174.900 -0.746 0.000 1.360 93 G CA -0.889 43.856 45.100 -0.592 0.000 0.783 93 G HN 0.871 nan 8.290 nan 0.000 0.484 94 L N 0.104 121.167 121.223 -0.267 0.000 2.323 94 L HA 0.760 5.100 4.340 0.000 0.000 0.265 94 L C 1.083 178.027 176.870 0.122 0.000 1.012 94 L CA -0.110 54.651 54.840 -0.131 0.000 0.820 94 L CB 1.308 43.286 42.059 -0.136 0.000 1.334 94 L HN 1.481 nan 8.230 nan 0.000 0.427 95 G N 1.444 110.302 108.800 0.096 0.000 2.645 95 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 95 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 95 G C -0.297 174.703 174.900 0.168 0.000 1.322 95 G CA -0.827 44.340 45.100 0.111 0.000 0.898 95 G HN 0.389 nan 8.290 nan 0.000 0.573 96 I N 1.373 121.981 120.570 0.063 0.000 2.752 96 I HA 0.022 4.192 4.170 0.000 0.000 0.287 96 I C 1.634 177.713 176.117 -0.063 0.000 1.188 96 I CA 0.016 61.302 61.300 -0.023 0.000 1.427 96 I CB 0.495 38.476 38.000 -0.032 0.000 1.365 96 I HN 0.555 nan 8.210 nan 0.000 0.585 97 N N 2.449 120.984 118.700 -0.275 0.000 2.651 97 N HA -0.126 4.614 4.740 0.000 0.000 0.193 97 N C 0.457 175.884 175.510 -0.137 0.000 1.149 97 N CA 0.640 53.455 53.050 -0.392 0.000 0.933 97 N CB -0.042 38.138 38.487 -0.511 0.000 0.974 97 N HN 0.467 nan 8.380 nan 0.000 0.448 98 S N -0.651 115.005 115.700 -0.073 0.000 2.080 98 S HA 0.635 5.105 4.470 0.000 0.000 0.162 98 S C 0.479 175.078 174.600 -0.001 0.000 1.618 98 S CA -0.336 57.843 58.200 -0.036 0.000 1.200 98 S CB -0.102 63.068 63.200 -0.050 0.000 1.135 98 S HN 0.420 nan 8.310 nan 0.000 0.455 99 R N 0.183 120.700 120.500 0.028 0.000 2.361 99 R HA 0.486 4.826 4.340 0.000 0.000 0.233 99 R C 1.344 177.676 176.300 0.054 0.000 0.668 99 R CA 0.750 56.873 56.100 0.039 0.000 0.890 99 R CB -1.236 29.094 30.300 0.049 0.000 1.565 99 R HN 1.375 nan 8.270 nan 0.000 0.480 100 G N 0.808 109.645 108.800 0.062 0.000 2.322 100 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 100 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 100 G C 0.672 175.625 174.900 0.088 0.000 0.992 100 G CA 0.607 45.746 45.100 0.064 0.000 0.624 100 G HN 0.750 nan 8.290 nan 0.000 0.543 101 L N 2.256 123.543 121.223 0.105 0.000 2.546 101 L HA 0.385 4.725 4.340 0.000 0.000 0.272 101 L C 0.977 177.922 176.870 0.124 0.000 1.327 101 L CA 0.568 55.471 54.840 0.104 0.000 1.199 101 L CB -0.907 41.209 42.059 0.096 0.000 1.401 101 L HN 0.573 nan 8.230 nan 0.000 0.440 102 S N 0.871 116.642 115.700 0.118 0.000 2.672 102 S HA 0.698 5.168 4.470 0.000 0.000 0.271 102 S C -1.184 173.517 174.600 0.167 0.000 1.171 102 S CA -0.895 57.392 58.200 0.144 0.000 0.817 102 S CB 2.197 65.516 63.200 0.199 0.000 1.150 102 S HN 0.154 nan 8.310 nan 0.000 0.478 103 F N 1.079 121.048 119.950 0.031 0.000 2.547 103 F HA 0.586 5.113 4.527 0.000 0.000 0.316 103 F C -1.390 174.444 175.800 0.056 0.000 1.121 103 F CA -0.534 57.470 58.000 0.007 0.000 0.911 103 F CB 1.660 40.666 39.000 0.010 0.000 1.179 103 F HN 0.650 nan 8.300 nan 0.000 0.443 104 D N 4.297 124.309 120.400 -0.647 0.000 2.312 104 D HA 0.448 5.088 4.640 0.000 0.000 0.252 104 D C -0.902 175.224 176.300 -0.290 0.000 1.150 104 D CA 0.428 54.202 54.000 -0.376 0.000 0.870 104 D CB 1.573 42.164 40.800 -0.348 0.000 1.153 104 D HN 0.223 nan 8.370 nan 0.000 0.457 105 V N 1.940 121.884 119.914 0.050 0.000 2.487 105 V HA 0.374 4.494 4.120 0.000 0.000 0.298 105 V C -0.071 176.157 176.094 0.224 0.000 1.028 105 V CA -0.813 61.629 62.300 0.237 0.000 0.860 105 V CB 1.934 34.045 31.823 0.480 0.000 0.991 105 V HN 0.474 nan 8.190 nan 0.000 0.427 106 S N 4.889 120.703 115.700 0.191 0.000 2.422 106 S HA 0.668 5.138 4.470 0.000 0.000 0.308 106 S C -0.878 173.855 174.600 0.222 0.000 1.097 106 S CA -0.434 57.874 58.200 0.182 0.000 1.099 106 S CB 0.641 63.903 63.200 0.103 0.000 0.976 106 S HN 0.575 nan 8.310 nan 0.000 0.471 107 L N 4.820 126.217 121.223 0.289 0.000 2.305 107 L HA 0.732 5.072 4.340 0.000 0.000 0.284 107 L C -0.689 176.298 176.870 0.195 0.000 1.013 107 L CA -0.144 54.840 54.840 0.239 0.000 0.819 107 L CB 1.570 43.779 42.059 0.249 0.000 1.227 107 L HN 0.620 nan 8.230 nan 0.000 0.417 108 E N 3.823 124.103 120.200 0.133 0.000 2.185 108 E HA 0.455 4.805 4.350 0.000 0.000 0.261 108 E C -1.685 174.967 176.600 0.087 0.000 0.879 108 E CA -0.456 56.009 56.400 0.107 0.000 0.756 108 E CB 1.494 31.244 29.700 0.084 0.000 1.152 108 E HN 0.372 nan 8.360 nan 0.000 0.416 109 V N 6.211 126.178 119.914 0.090 0.000 2.333 109 V HA 0.302 4.422 4.120 0.000 0.000 0.274 109 V C 0.485 176.618 176.094 0.066 0.000 1.028 109 V CA -0.704 61.638 62.300 0.070 0.000 0.851 109 V CB 0.675 32.545 31.823 0.077 0.000 1.000 109 V HN 0.677 nan 8.190 nan 0.000 0.456 110 L N 3.262 124.519 121.223 0.056 0.000 2.467 110 L HA 0.269 4.609 4.340 0.000 0.000 0.270 110 L C 0.917 177.837 176.870 0.083 0.000 1.205 110 L CA -0.276 54.601 54.840 0.063 0.000 0.828 110 L CB 0.339 42.432 42.059 0.057 0.000 1.101 110 L HN 0.525 nan 8.230 nan 0.000 0.479 111 E N 2.354 122.603 120.200 0.081 0.000 2.376 111 E HA 0.100 4.450 4.350 0.000 0.000 0.266 111 E C -0.661 176.024 176.600 0.142 0.000 1.009 111 E CA 0.471 56.925 56.400 0.089 0.000 0.902 111 E CB 0.593 30.326 29.700 0.055 0.000 0.972 111 E HN 0.432 nan 8.360 nan 0.000 0.439 112 H N 0.000 119.081 119.070 0.018 0.000 2.539 112 H HA 0.000 4.556 4.556 0.000 0.000 0.296 112 H CA 0.000 56.057 56.048 0.014 0.000 1.023 112 H CB 0.000 29.770 29.762 0.013 0.000 1.292 112 H HN 0.000 nan 8.280 nan 0.000 0.496