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 1aqe_1_A DATA FIRST_RESID 2 DATA SEQUENCE TFEIPESVTM SPKQFEGYTP KKGDVTFNHA SHMDIACQQC HHTVPDTYTI DATA SEQUENCE ESCMTEGCHD NIKERTEISS VERTFHTTKD SEKSCVGCHR ELKRQGPSDA DATA SEQUENCE PLACNSCHVQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.775 174.700 0.125 0.000 1.109 2 T CA 0.000 62.143 62.100 0.071 0.000 1.349 2 T CB 0.000 68.915 68.868 0.079 0.000 0.612 3 F N 6.825 126.766 119.950 -0.016 0.000 2.464 3 F HA 0.189 nan 4.527 nan 0.000 0.353 3 F C -0.920 174.863 175.800 -0.029 0.000 1.191 3 F CA -2.129 55.856 58.000 -0.025 0.000 1.147 3 F CB -0.048 38.934 39.000 -0.030 0.000 1.294 3 F HN -0.158 8.284 8.300 0.235 0.000 0.583 4 E N 6.079 126.116 120.200 -0.272 0.000 2.191 4 E HA 0.230 nan 4.350 nan 0.000 0.278 4 E C -1.053 175.266 176.600 -0.469 0.000 0.972 4 E CA -0.898 55.274 56.400 -0.381 0.000 0.804 4 E CB 1.986 31.599 29.700 -0.144 0.000 1.110 4 E HN 0.100 8.465 8.360 0.008 0.000 0.394 5 I N 5.629 125.903 120.570 -0.492 0.000 2.331 5 I HA 0.266 nan 4.170 nan 0.000 0.292 5 I C -1.726 174.307 176.117 -0.139 0.000 0.998 5 I CA -3.192 57.898 61.300 -0.351 0.000 1.267 5 I CB 0.960 38.701 38.000 -0.431 0.000 1.386 5 I HN 0.199 8.137 8.210 -0.453 0.000 0.476 6 P HA 0.172 nan 4.420 nan 0.000 0.282 6 P C -0.547 176.879 177.300 0.210 0.000 1.262 6 P CA -0.454 62.701 63.100 0.092 0.000 0.773 6 P CB 1.004 32.784 31.700 0.134 0.000 0.879 7 E N 5.929 126.207 120.200 0.130 0.000 2.028 7 E HA -0.281 nan 4.350 nan 0.000 0.191 7 E C -0.062 176.622 176.600 0.140 0.000 0.988 7 E CA 2.294 58.783 56.400 0.148 0.000 0.799 7 E CB -0.034 29.700 29.700 0.056 0.000 0.755 7 E HN 0.533 8.933 8.360 0.068 0.000 0.447 8 S N -4.601 111.151 115.700 0.088 0.000 2.456 8 S HA 0.404 nan 4.470 nan 0.000 0.316 8 S C -1.003 173.648 174.600 0.085 0.000 1.089 8 S CA -1.125 57.106 58.200 0.052 0.000 1.101 8 S CB 1.101 64.313 63.200 0.020 0.000 0.995 8 S HN -0.593 7.763 8.310 0.077 0.000 0.468 9 V N 8.673 128.652 119.914 0.108 0.000 2.540 9 V HA 0.225 nan 4.120 nan 0.000 0.302 9 V C -1.009 175.123 176.094 0.063 0.000 1.035 9 V CA -0.859 61.504 62.300 0.104 0.000 0.873 9 V CB 3.183 35.094 31.823 0.147 0.000 0.992 9 V HN 0.808 8.955 8.190 0.107 0.107 0.428 10 T N 9.074 123.646 114.554 0.030 0.000 2.762 10 T HA 0.462 nan 4.350 nan 0.000 0.303 10 T C -0.538 174.150 174.700 -0.021 0.000 0.977 10 T CA 0.148 62.251 62.100 0.005 0.000 0.961 10 T CB -0.405 68.466 68.868 0.004 0.000 0.944 10 T HN 0.385 8.643 8.240 0.031 0.000 0.481 11 M N 9.254 128.822 119.600 -0.053 0.000 2.108 11 M HA 0.193 nan 4.480 nan 0.000 0.354 11 M C -1.255 175.002 176.300 -0.072 0.000 1.229 11 M CA -0.022 55.218 55.300 -0.100 0.000 1.081 11 M CB 1.274 33.749 32.600 -0.208 0.000 1.606 11 M HN 0.926 9.089 8.290 -0.052 0.096 0.467 12 S N 2.432 118.098 115.700 -0.057 0.000 2.541 12 S HA 0.506 nan 4.470 nan 0.000 0.280 12 S C -1.325 173.263 174.600 -0.021 0.000 1.112 12 S CA -4.285 53.907 58.200 -0.014 0.000 0.925 12 S CB 2.178 65.370 63.200 -0.014 0.000 1.067 12 S HN 0.487 8.750 8.310 -0.078 0.000 0.479 13 P HA 0.174 nan 4.420 nan 0.000 0.255 13 P C 0.477 177.881 177.300 0.173 0.000 1.248 13 P CA 0.475 63.719 63.100 0.239 0.000 0.807 13 P CB 0.228 32.213 31.700 0.476 0.000 1.150 14 K N -0.748 119.690 120.400 0.062 0.000 2.360 14 K HA -0.192 nan 4.320 nan 0.000 0.201 14 K C 1.059 177.636 176.600 -0.039 0.000 1.046 14 K CA 1.324 57.641 56.287 0.050 0.000 0.945 14 K CB -0.974 31.541 32.500 0.025 0.000 0.750 14 K HN -0.275 7.923 8.250 0.041 0.077 0.464 15 Q N -3.185 116.474 119.800 -0.235 0.000 2.482 15 Q HA -0.067 nan 4.340 nan 0.000 0.209 15 Q C 0.799 176.590 176.000 -0.348 0.000 0.961 15 Q CA 0.785 56.386 55.803 -0.337 0.000 0.945 15 Q CB 0.211 28.659 28.738 -0.483 0.000 1.012 15 Q HN -0.573 7.460 8.270 -0.299 0.058 0.515 16 F N 2.244 122.238 119.950 0.073 0.000 2.334 16 F HA 0.123 nan 4.527 nan 0.000 0.365 16 F C -0.402 175.455 175.800 0.094 0.000 1.124 16 F CA -1.305 56.730 58.000 0.059 0.000 1.166 16 F CB -1.402 37.596 39.000 -0.004 0.000 1.355 16 F HN -0.487 7.717 8.300 -0.050 0.067 0.532 17 E N 4.396 124.728 120.200 0.219 0.000 3.626 17 E HA -0.439 nan 4.350 nan 0.000 0.491 17 E C 0.712 177.400 176.600 0.147 0.000 1.665 17 E CA 1.886 58.377 56.400 0.152 0.000 1.182 17 E CB -0.847 28.936 29.700 0.137 0.000 1.106 17 E HN 0.135 8.609 8.360 0.190 0.000 0.367 18 G N -0.363 108.536 108.800 0.165 0.000 4.956 18 G HA2 0.075 nan 3.960 nan 0.000 0.290 18 G HA3 0.075 nan 3.960 nan 0.000 0.290 18 G C -2.229 172.783 174.900 0.187 0.000 1.352 18 G CA -0.530 44.653 45.100 0.138 0.000 0.983 18 G HN -0.044 8.353 8.290 0.178 0.000 0.581 19 Y N 2.312 122.673 120.300 0.103 0.000 2.313 19 Y HA 0.123 nan 4.550 nan 0.000 0.332 19 Y C -1.582 174.368 175.900 0.083 0.000 1.071 19 Y CA -0.790 57.371 58.100 0.101 0.000 1.169 19 Y CB 1.985 40.545 38.460 0.166 0.000 1.192 19 Y HN -0.356 8.134 8.280 0.350 0.000 0.487 20 T N 10.285 124.537 114.554 -0.503 0.000 2.811 20 T HA 0.309 nan 4.350 nan 0.000 0.309 20 T C -2.163 172.073 174.700 -0.773 0.000 1.005 20 T CA -2.585 59.256 62.100 -0.432 0.000 0.955 20 T CB -0.837 67.880 68.868 -0.252 0.000 0.970 20 T HN 0.207 8.150 8.240 -0.495 0.000 0.496 21 P HA 0.104 nan 4.420 nan 0.000 0.268 21 P C -0.914 176.291 177.300 -0.158 0.000 1.205 21 P CA -0.434 62.514 63.100 -0.253 0.000 0.771 21 P CB 1.006 32.739 31.700 0.054 0.000 0.858 22 K N 1.312 121.667 120.400 -0.074 0.000 2.284 22 K HA -0.024 nan 4.320 nan 0.000 0.198 22 K C 0.367 176.929 176.600 -0.063 0.000 1.048 22 K CA 1.238 57.486 56.287 -0.066 0.000 0.987 22 K CB 0.452 32.927 32.500 -0.042 0.000 0.800 22 K HN 0.280 8.542 8.250 0.021 0.000 0.486 23 K N -0.971 119.402 120.400 -0.046 0.000 2.400 23 K HA 0.241 nan 4.320 nan 0.000 0.246 23 K C -1.194 175.442 176.600 0.060 0.000 0.995 23 K CA -1.243 54.984 56.287 -0.100 0.000 0.840 23 K CB 1.580 33.793 32.500 -0.479 0.000 1.293 23 K HN -0.528 7.734 8.250 0.021 0.000 0.445 24 G N 0.017 108.882 108.800 0.109 0.000 2.651 24 G HA2 -0.016 nan 3.960 nan 0.000 0.260 24 G HA3 -0.016 nan 3.960 nan 0.000 0.260 24 G C -1.156 173.891 174.900 0.244 0.000 1.216 24 G CA -0.909 44.284 45.100 0.154 0.000 0.913 24 G HN 0.098 8.425 8.290 0.063 0.000 0.535 25 D N -1.356 119.124 120.400 0.133 0.000 2.378 25 D HA 0.127 nan 4.640 nan 0.000 0.238 25 D C -0.456 175.857 176.300 0.022 0.000 1.180 25 D CA 0.842 54.890 54.000 0.080 0.000 0.895 25 D CB 0.978 41.801 40.800 0.039 0.000 1.192 25 D HN -0.048 8.381 8.370 0.097 0.000 0.438 26 V N 0.595 120.467 119.914 -0.068 0.000 2.435 26 V HA 0.521 nan 4.120 nan 0.000 0.290 26 V C -0.623 175.430 176.094 -0.068 0.000 1.030 26 V CA -0.951 61.259 62.300 -0.150 0.000 0.881 26 V CB 2.107 33.745 31.823 -0.309 0.000 0.983 26 V HN 0.418 8.571 8.190 -0.060 0.000 0.445 27 T N 8.982 123.515 114.554 -0.034 0.000 2.749 27 T HA 0.524 nan 4.350 nan 0.000 0.287 27 T C -1.464 173.254 174.700 0.031 0.000 0.970 27 T CA -0.240 61.860 62.100 0.001 0.000 0.980 27 T CB 0.072 68.936 68.868 -0.006 0.000 0.924 27 T HN 0.027 8.241 8.240 -0.043 0.000 0.456 28 F N 8.357 128.245 119.950 -0.103 0.000 2.427 28 F HA 0.277 nan 4.527 nan 0.000 0.346 28 F C -2.637 173.102 175.800 -0.102 0.000 1.120 28 F CA -1.595 56.327 58.000 -0.129 0.000 1.033 28 F CB 3.261 42.123 39.000 -0.230 0.000 1.126 28 F HN 1.058 9.331 8.300 0.133 0.107 0.462 29 N N 7.435 125.643 118.700 -0.819 0.000 2.392 29 N HA 0.364 nan 4.740 nan 0.000 0.283 29 N C 0.059 175.136 175.510 -0.721 0.000 1.003 29 N CA -0.397 52.339 53.050 -0.523 0.000 0.892 29 N CB 2.367 40.710 38.487 -0.240 0.000 1.193 29 N HN 0.591 8.457 8.380 -0.856 0.000 0.487 30 H N 5.906 124.809 119.070 -0.279 0.000 2.428 30 H HA -0.223 nan 4.556 nan 0.000 0.296 30 H C 1.642 176.967 175.328 -0.005 0.000 1.062 30 H CA 4.298 60.319 56.048 -0.044 0.000 1.350 30 H CB 0.203 30.039 29.762 0.123 0.000 1.403 30 H HN 0.680 8.931 8.280 -0.047 0.000 0.533 31 A N -1.130 121.726 122.820 0.060 0.000 1.892 31 A HA -0.291 nan 4.320 nan 0.000 0.218 31 A C 1.676 179.239 177.584 -0.035 0.000 1.188 31 A CA 3.203 55.248 52.037 0.014 0.000 0.631 31 A CB -0.946 18.042 19.000 -0.020 0.000 0.822 31 A HN -0.428 8.082 8.150 0.031 -0.341 0.447 32 S N -3.422 112.205 115.700 -0.121 0.000 2.522 32 S HA -0.147 nan 4.470 nan 0.000 0.227 32 S C 0.975 175.342 174.600 -0.389 0.000 0.986 32 S CA 1.996 60.035 58.200 -0.269 0.000 0.929 32 S CB 0.140 63.111 63.200 -0.381 0.000 0.769 32 S HN -0.034 8.198 8.310 -0.130 0.000 0.529 33 H N -0.999 118.055 119.070 -0.026 0.000 2.674 33 H HA 0.326 nan 4.556 nan 0.000 0.274 33 H C 0.116 175.514 175.328 0.117 0.000 1.121 33 H CA -0.391 55.699 56.048 0.070 0.000 1.132 33 H CB 0.387 30.236 29.762 0.144 0.000 1.606 33 H HN -0.281 7.855 8.280 0.065 0.184 0.558 34 M N 0.451 120.150 119.600 0.165 0.000 2.346 34 M HA -0.323 nan 4.480 nan 0.000 0.263 34 M C -0.064 176.301 176.300 0.108 0.000 1.064 34 M CA 1.482 56.866 55.300 0.140 0.000 1.083 34 M CB -0.146 32.505 32.600 0.085 0.000 1.399 34 M HN -0.814 7.478 8.290 0.098 0.057 0.435 35 D N -3.048 117.403 120.400 0.085 0.000 2.347 35 D HA -0.046 nan 4.640 nan 0.000 0.215 35 D C 0.209 176.560 176.300 0.084 0.000 0.976 35 D CA 0.865 54.905 54.000 0.067 0.000 0.884 35 D CB 0.130 40.955 40.800 0.041 0.000 0.915 35 D HN 0.096 8.474 8.370 0.075 0.037 0.526 36 I N 0.623 121.266 120.570 0.122 0.000 2.428 36 I HA -0.062 nan 4.170 nan 0.000 0.289 36 I C -0.238 175.954 176.117 0.125 0.000 1.019 36 I CA -0.248 61.127 61.300 0.125 0.000 1.351 36 I CB 0.836 38.936 38.000 0.166 0.000 1.412 36 I HN -0.622 7.623 8.210 0.151 0.055 0.513 37 A N 6.672 129.551 122.820 0.098 0.000 2.546 37 A HA -0.068 nan 4.320 nan 0.000 0.243 37 A C 1.394 179.052 177.584 0.123 0.000 1.063 37 A CA 0.568 52.661 52.037 0.094 0.000 0.757 37 A CB 0.509 19.550 19.000 0.069 0.000 0.991 37 A HN 0.572 8.772 8.150 0.083 0.000 0.503 38 C N 0.943 120.329 119.300 0.145 0.000 2.401 38 C HA -0.358 nan 4.460 nan 0.000 0.276 38 C C 2.089 177.209 174.990 0.217 0.000 1.233 38 C CA 2.817 61.966 59.018 0.220 0.000 1.753 38 C CB -1.191 26.668 27.740 0.199 0.000 2.029 38 C HN 0.726 9.030 8.230 0.122 0.000 0.478 39 Q N -0.844 119.036 119.800 0.133 0.000 2.488 39 Q HA -0.257 nan 4.340 nan 0.000 0.211 39 Q C 1.018 177.080 176.000 0.105 0.000 0.967 39 Q CA 2.289 58.159 55.803 0.111 0.000 0.926 39 Q CB -1.790 26.977 28.738 0.049 0.000 0.992 39 Q HN 0.462 8.784 8.270 0.102 0.009 0.506 40 Q N -0.773 119.079 119.800 0.086 0.000 2.046 40 Q HA -0.140 nan 4.340 nan 0.000 0.200 40 Q C 0.986 177.011 176.000 0.040 0.000 0.975 40 Q CA 2.314 58.153 55.803 0.059 0.000 0.836 40 Q CB 0.412 29.180 28.738 0.049 0.000 0.896 40 Q HN -0.151 7.999 8.270 0.092 0.175 0.428 41 C N -3.031 116.268 119.300 -0.002 0.000 2.544 41 C HA -0.009 nan 4.460 nan 0.000 0.280 41 C C 1.898 176.832 174.990 -0.093 0.000 1.295 41 C CA 1.179 60.124 59.018 -0.122 0.000 1.702 41 C CB 0.208 27.768 27.740 -0.301 0.000 2.090 41 C HN -0.388 7.855 8.230 0.021 0.000 0.493 42 H N 1.775 120.899 119.070 0.090 0.000 2.966 42 H HA 0.136 nan 4.556 nan 0.000 0.217 42 H C 0.257 175.599 175.328 0.023 0.000 1.906 42 H CA -0.600 55.476 56.048 0.047 0.000 1.351 42 H CB -2.851 26.927 29.762 0.026 0.000 1.722 42 H HN 0.017 8.284 8.280 -0.022 0.000 0.562 43 H N -1.103 117.997 119.070 0.050 0.000 2.561 43 H HA -0.125 nan 4.556 nan 0.000 0.278 43 H C 0.205 175.550 175.328 0.028 0.000 1.014 43 H CA 2.100 58.165 56.048 0.028 0.000 1.211 43 H CB -0.323 29.443 29.762 0.007 0.000 1.365 43 H HN -0.138 8.271 8.280 0.327 0.068 0.594 44 T N -6.625 107.695 114.554 -0.389 0.000 3.145 44 T HA 0.063 nan 4.350 nan 0.000 0.255 44 T C 0.502 175.122 174.700 -0.132 0.000 1.039 44 T CA -1.086 60.846 62.100 -0.280 0.000 0.928 44 T CB -0.685 67.978 68.868 -0.341 0.000 1.029 44 T HN -0.497 7.472 8.240 -0.355 0.057 0.554 45 V N 3.139 122.988 119.914 -0.109 0.000 2.324 45 V HA -0.261 nan 4.120 nan 0.000 0.250 45 V C -0.445 175.531 176.094 -0.197 0.000 1.060 45 V CA 6.008 68.216 62.300 -0.153 0.000 1.042 45 V CB -2.542 29.179 31.823 -0.171 0.000 0.650 45 V HN -0.302 7.773 8.190 -0.081 0.067 0.450 46 P HA -0.043 nan 4.420 nan 0.000 0.223 46 P C 0.142 177.524 177.300 0.136 0.000 1.151 46 P CA 2.080 65.157 63.100 -0.039 0.000 0.787 46 P CB -0.748 30.954 31.700 0.004 0.000 0.788 47 D N -2.081 118.352 120.400 0.054 0.000 2.213 47 D HA -0.026 nan 4.640 nan 0.000 0.205 47 D C 1.437 177.783 176.300 0.077 0.000 0.961 47 D CA 2.255 56.289 54.000 0.056 0.000 0.853 47 D CB 0.748 41.545 40.800 -0.004 0.000 0.967 47 D HN -0.153 8.055 8.370 -0.009 0.157 0.496 48 T N -7.770 106.830 114.554 0.075 0.000 2.975 48 T HA 0.162 nan 4.350 nan 0.000 0.261 48 T C 0.745 175.541 174.700 0.161 0.000 0.984 48 T CA -0.585 61.560 62.100 0.074 0.000 0.911 48 T CB 1.732 70.604 68.868 0.007 0.000 1.127 48 T HN -0.557 7.703 8.240 0.034 0.000 0.514 49 Y N 0.344 120.605 120.300 -0.064 0.000 3.589 49 Y HA -0.405 nan 4.550 nan 0.000 0.218 49 Y C -1.073 174.766 175.900 -0.103 0.000 1.234 49 Y CA 0.690 58.745 58.100 -0.075 0.000 1.576 49 Y CB -2.619 35.804 38.460 -0.062 0.000 1.487 49 Y HN 0.553 8.824 8.280 0.140 0.093 0.616 50 T N -4.812 109.703 114.554 -0.066 0.000 2.843 50 T HA 0.247 nan 4.350 nan 0.000 0.302 50 T C -1.333 173.273 174.700 -0.156 0.000 1.232 50 T CA -1.633 60.395 62.100 -0.119 0.000 1.009 50 T CB 3.565 72.392 68.868 -0.069 0.000 1.254 50 T HN -0.592 7.590 8.240 -0.071 0.016 0.504 51 I N 1.972 122.420 120.570 -0.203 0.000 2.382 51 I HA 0.362 nan 4.170 nan 0.000 0.286 51 I C -0.959 175.078 176.117 -0.134 0.000 1.002 51 I CA -0.160 61.002 61.300 -0.229 0.000 1.135 51 I CB 1.102 38.867 38.000 -0.391 0.000 1.288 51 I HN 0.392 8.466 8.210 -0.226 0.000 0.448 52 E N 6.462 126.630 120.200 -0.054 0.000 2.423 52 E HA 0.473 nan 4.350 nan 0.000 0.269 52 E C -1.171 175.473 176.600 0.072 0.000 0.948 52 E CA -1.983 54.419 56.400 0.004 0.000 0.802 52 E CB 1.923 31.623 29.700 0.000 0.000 1.339 52 E HN 0.089 8.430 8.360 -0.032 0.000 0.445 53 S N -0.942 114.802 115.700 0.073 0.000 2.558 53 S HA -0.157 nan 4.470 nan 0.000 0.288 53 S C 1.816 176.498 174.600 0.138 0.000 1.318 53 S CA -0.384 57.875 58.200 0.098 0.000 1.056 53 S CB 0.953 64.192 63.200 0.066 0.000 0.853 53 S HN 0.239 8.579 8.310 0.050 0.000 0.505 54 C N 7.384 126.796 119.300 0.187 0.000 2.432 54 C HA -0.180 nan 4.460 nan 0.000 0.280 54 C C 1.066 176.258 174.990 0.336 0.000 1.353 54 C CA 1.469 60.665 59.018 0.296 0.000 1.766 54 C CB -0.412 27.564 27.740 0.393 0.000 1.924 54 C HN 0.842 9.164 8.230 0.152 0.000 0.509 55 M N -3.393 116.376 119.600 0.282 0.000 2.551 55 M HA 0.058 nan 4.480 nan 0.000 0.252 55 M C -0.335 176.082 176.300 0.195 0.000 1.219 55 M CA -0.098 55.382 55.300 0.299 0.000 0.978 55 M CB -0.547 32.256 32.600 0.339 0.000 1.533 55 M HN -0.649 7.735 8.290 0.215 0.034 0.474 56 T N 4.111 118.739 114.554 0.123 0.000 2.900 56 T HA 0.045 nan 4.350 nan 0.000 0.307 56 T C -0.630 174.110 174.700 0.067 0.000 1.065 56 T CA 1.034 63.178 62.100 0.073 0.000 1.105 56 T CB 0.995 69.887 68.868 0.040 0.000 0.979 56 T HN -0.645 7.589 8.240 0.125 0.081 0.544 57 E N 3.434 123.668 120.200 0.057 0.000 2.480 57 E HA -0.498 nan 4.350 nan 0.000 0.258 57 E C 0.643 177.248 176.600 0.008 0.000 0.984 57 E CA 1.106 57.533 56.400 0.046 0.000 0.930 57 E CB -0.123 29.600 29.700 0.039 0.000 0.936 57 E HN 0.175 8.565 8.360 0.050 0.000 0.466 58 G N 5.002 113.797 108.800 -0.009 0.000 2.194 58 G HA2 -0.462 nan 3.960 nan 0.000 0.236 58 G HA3 -0.462 nan 3.960 nan 0.000 0.236 58 G C -0.217 174.626 174.900 -0.094 0.000 0.987 58 G CA -0.017 45.058 45.100 -0.042 0.000 0.635 58 G HN 0.105 8.620 8.290 0.003 -0.223 0.520 59 C N 0.270 119.505 119.300 -0.107 0.000 2.529 59 C HA 0.398 nan 4.460 nan 0.000 0.076 59 C C 0.538 175.311 174.990 -0.362 0.000 2.319 59 C CA -0.197 58.662 59.018 -0.265 0.000 1.550 59 C CB 1.777 29.418 27.740 -0.164 0.000 2.479 59 C HN -0.079 7.955 8.230 -0.045 0.169 0.351 60 H N 1.623 120.716 119.070 0.039 0.000 2.508 60 H HA 0.107 nan 4.556 nan 0.000 0.224 60 H C -1.412 173.971 175.328 0.092 0.000 1.723 60 H CA -0.135 55.923 56.048 0.015 0.000 1.251 60 H CB -1.679 28.048 29.762 -0.058 0.000 1.627 60 H HN 0.009 8.287 8.280 -0.003 0.000 0.543 61 D N -1.071 119.387 120.400 0.096 0.000 2.469 61 D HA -0.071 nan 4.640 nan 0.000 0.215 61 D C -0.176 175.982 176.300 -0.237 0.000 1.154 61 D CA -0.553 53.498 54.000 0.086 0.000 0.832 61 D CB 0.214 41.135 40.800 0.201 0.000 1.008 61 D HN -0.326 8.003 8.370 0.018 0.051 0.506 62 N N 1.412 119.996 118.700 -0.193 0.000 2.415 62 N HA 0.048 nan 4.740 nan 0.000 0.250 62 N C -0.602 174.690 175.510 -0.363 0.000 1.127 62 N CA -0.359 52.545 53.050 -0.243 0.000 0.945 62 N CB 0.294 38.707 38.487 -0.124 0.000 1.196 62 N HN -0.169 8.100 8.380 -0.087 0.058 0.499 63 I N 6.374 126.608 120.570 -0.560 0.000 3.860 63 I HA 0.029 nan 4.170 nan 0.000 0.319 63 I C 0.058 175.966 176.117 -0.349 0.000 1.279 63 I CA -1.144 59.771 61.300 -0.643 0.000 1.220 63 I CB 0.767 38.062 38.000 -1.174 0.000 1.027 63 I HN 0.021 7.885 8.210 -0.577 0.000 0.428 64 K N -0.526 119.743 120.400 -0.218 0.000 2.029 64 K HA -0.098 nan 4.320 nan 0.000 0.205 64 K C 0.196 176.757 176.600 -0.065 0.000 1.042 64 K CA 1.645 57.873 56.287 -0.098 0.000 0.949 64 K CB 0.637 33.094 32.500 -0.072 0.000 0.740 64 K HN -0.435 7.832 8.250 -0.237 -0.159 0.442 65 E N -1.160 118.996 120.200 -0.073 0.000 2.283 65 E HA 0.038 nan 4.350 nan 0.000 0.271 65 E C 0.361 176.932 176.600 -0.047 0.000 1.031 65 E CA -0.602 55.770 56.400 -0.047 0.000 0.868 65 E CB 0.758 30.434 29.700 -0.041 0.000 1.094 65 E HN -0.396 8.242 8.360 -0.094 -0.335 0.401 66 R N 0.564 121.048 120.500 -0.026 0.000 2.373 66 R HA 0.171 nan 4.340 nan 0.000 0.221 66 R C -0.172 176.122 176.300 -0.011 0.000 0.893 66 R CA 1.565 57.656 56.100 -0.016 0.000 1.049 66 R CB 0.801 31.098 30.300 -0.005 0.000 1.119 66 R HN 0.308 8.566 8.270 -0.020 0.000 0.535 67 T N -5.374 109.171 114.554 -0.014 0.000 3.085 67 T HA 0.289 nan 4.350 nan 0.000 0.264 67 T C 0.113 174.804 174.700 -0.015 0.000 1.019 67 T CA -1.420 60.672 62.100 -0.013 0.000 0.910 67 T CB -0.531 68.331 68.868 -0.011 0.000 1.059 67 T HN -0.007 8.223 8.240 -0.016 0.000 0.542 68 E N 1.722 121.911 120.200 -0.018 0.000 2.280 68 E HA 0.233 nan 4.350 nan 0.000 0.264 68 E C 1.210 177.805 176.600 -0.008 0.000 1.064 68 E CA -1.658 54.733 56.400 -0.016 0.000 0.900 68 E CB 1.164 30.852 29.700 -0.021 0.000 1.123 68 E HN -0.346 7.944 8.360 -0.021 0.058 0.418 69 I N 2.250 122.821 120.570 0.001 0.000 2.361 69 I HA -0.419 nan 4.170 nan 0.000 0.251 69 I C 1.141 177.320 176.117 0.104 0.000 1.133 69 I CA 3.291 64.610 61.300 0.032 0.000 1.413 69 I CB 0.116 38.133 38.000 0.029 0.000 1.073 69 I HN 0.416 8.623 8.210 -0.005 0.000 0.424 70 S N -3.267 112.458 115.700 0.042 0.000 2.562 70 S HA -0.080 nan 4.470 nan 0.000 0.221 70 S C 0.387 175.014 174.600 0.045 0.000 0.975 70 S CA 0.619 58.839 58.200 0.034 0.000 0.918 70 S CB -0.312 62.858 63.200 -0.049 0.000 0.772 70 S HN -0.185 8.109 8.310 0.003 0.018 0.531 71 S N 3.048 118.755 115.700 0.012 0.000 2.549 71 S HA -0.062 nan 4.470 nan 0.000 0.283 71 S C 0.922 175.515 174.600 -0.011 0.000 1.320 71 S CA 1.486 59.670 58.200 -0.026 0.000 1.058 71 S CB 0.739 63.922 63.200 -0.028 0.000 0.882 71 S HN -0.420 7.700 8.310 0.012 0.197 0.498 72 V N 5.935 125.856 119.914 0.012 0.000 2.307 72 V HA -0.447 nan 4.120 nan 0.000 0.245 72 V C 1.591 177.835 176.094 0.250 0.000 1.045 72 V CA 5.033 67.438 62.300 0.175 0.000 1.024 72 V CB -0.457 31.485 31.823 0.197 0.000 0.651 72 V HN 0.111 8.262 8.190 -0.064 0.000 0.449 73 E N -1.872 118.442 120.200 0.189 0.000 2.058 73 E HA -0.441 nan 4.350 nan 0.000 0.194 73 E C 2.563 179.326 176.600 0.271 0.000 0.997 73 E CA 3.516 60.078 56.400 0.271 0.000 0.801 73 E CB -0.586 29.170 29.700 0.094 0.000 0.746 73 E HN 0.106 8.521 8.360 0.092 0.000 0.450 74 R N -0.300 120.247 120.500 0.078 0.000 2.066 74 R HA -0.245 nan 4.340 nan 0.000 0.232 74 R C 2.150 178.391 176.300 -0.098 0.000 1.131 74 R CA 3.286 59.393 56.100 0.011 0.000 0.955 74 R CB -0.332 29.951 30.300 -0.028 0.000 0.851 74 R HN -0.195 8.099 8.270 0.040 0.000 0.432 75 T N 1.483 115.872 114.554 -0.275 0.000 2.635 75 T HA -0.286 nan 4.350 nan 0.000 0.267 75 T C 1.960 176.222 174.700 -0.729 0.000 1.040 75 T CA 4.432 66.134 62.100 -0.664 0.000 1.156 75 T CB -0.440 67.718 68.868 -1.184 0.000 0.863 75 T HN -0.480 7.630 8.240 -0.216 0.000 0.430 76 F N -4.247 115.554 119.950 -0.248 0.000 2.743 76 F HA 0.051 nan 4.527 nan 0.000 0.297 76 F C 0.829 176.298 175.800 -0.552 0.000 1.131 76 F CA 1.642 59.386 58.000 -0.427 0.000 1.426 76 F CB 0.170 38.869 39.000 -0.501 0.000 1.116 76 F HN -0.750 7.302 8.300 -0.413 0.000 0.583 77 H N -4.667 114.432 119.070 0.049 0.000 2.986 77 H HA 0.199 nan 4.556 nan 0.000 0.267 77 H C -0.044 175.279 175.328 -0.009 0.000 1.072 77 H CA -0.487 55.583 56.048 0.037 0.000 1.202 77 H CB 0.653 30.458 29.762 0.071 0.000 1.535 77 H HN -0.669 7.589 8.280 0.031 0.041 0.522 78 T N 2.777 117.353 114.554 0.037 0.000 2.928 78 T HA 0.052 nan 4.350 nan 0.000 0.305 78 T C 1.247 175.941 174.700 -0.009 0.000 1.035 78 T CA 0.692 62.793 62.100 0.001 0.000 1.145 78 T CB 1.301 70.140 68.868 -0.049 0.000 0.963 78 T HN -0.207 8.022 8.240 -0.019 0.000 0.545 79 T N 2.464 117.020 114.554 0.005 0.000 3.086 79 T HA 0.154 nan 4.350 nan 0.000 0.250 79 T C 1.337 176.031 174.700 -0.010 0.000 1.074 79 T CA 1.003 63.105 62.100 0.004 0.000 0.988 79 T CB -0.382 68.498 68.868 0.020 0.000 0.988 79 T HN 0.240 8.487 8.240 0.012 0.000 0.530 80 K N -0.440 119.947 120.400 -0.021 0.000 2.459 80 K HA -0.018 nan 4.320 nan 0.000 0.193 80 K C -0.911 175.665 176.600 -0.040 0.000 1.030 80 K CA 0.649 56.920 56.287 -0.026 0.000 1.026 80 K CB 0.238 32.723 32.500 -0.026 0.000 0.809 80 K HN -0.637 7.532 8.250 -0.023 0.067 0.504 81 D N -0.791 119.576 120.400 -0.055 0.000 2.492 81 D HA 0.120 nan 4.640 nan 0.000 0.248 81 D C -0.814 175.449 176.300 -0.063 0.000 1.101 81 D CA -0.606 53.350 54.000 -0.074 0.000 0.840 81 D CB 1.404 42.133 40.800 -0.118 0.000 1.209 81 D HN -0.735 7.544 8.370 -0.054 0.059 0.524 82 S N 2.817 118.491 115.700 -0.044 0.000 2.539 82 S HA 0.206 nan 4.470 nan 0.000 0.221 82 S C 0.665 175.250 174.600 -0.024 0.000 0.987 82 S CA 0.581 58.766 58.200 -0.024 0.000 0.929 82 S CB 0.701 63.899 63.200 -0.004 0.000 0.832 82 S HN 0.365 8.650 8.310 -0.041 0.000 0.492 83 E N 1.598 121.769 120.200 -0.048 0.000 2.251 83 E HA 0.010 nan 4.350 nan 0.000 0.194 83 E C 0.876 177.439 176.600 -0.061 0.000 0.964 83 E CA 1.859 58.234 56.400 -0.041 0.000 0.868 83 E CB 1.181 30.854 29.700 -0.046 0.000 0.828 83 E HN -0.285 8.161 8.360 -0.067 -0.127 0.481 84 K N -5.095 115.235 120.400 -0.115 0.000 2.521 84 K HA 0.183 nan 4.320 nan 0.000 0.213 84 K C 0.023 176.514 176.600 -0.181 0.000 1.223 84 K CA -0.096 56.102 56.287 -0.148 0.000 1.013 84 K CB 1.258 33.642 32.500 -0.193 0.000 1.017 84 K HN 0.011 8.573 8.250 -0.130 -0.390 0.591 85 S N 1.532 117.125 115.700 -0.178 0.000 2.548 85 S HA 0.063 nan 4.470 nan 0.000 0.277 85 S C 1.231 175.726 174.600 -0.175 0.000 1.315 85 S CA -0.777 57.308 58.200 -0.192 0.000 1.050 85 S CB 1.339 64.441 63.200 -0.165 0.000 0.918 85 S HN -0.668 7.729 8.310 -0.153 -0.179 0.497 86 C N 7.284 126.475 119.300 -0.182 0.000 2.413 86 C HA -0.193 nan 4.460 nan 0.000 0.278 86 C C 1.571 176.292 174.990 -0.448 0.000 1.224 86 C CA 2.955 61.790 59.018 -0.306 0.000 1.732 86 C CB -1.466 26.130 27.740 -0.239 0.000 2.050 86 C HN 0.793 8.946 8.230 -0.127 0.000 0.463 87 V N -2.255 117.523 119.914 -0.226 0.000 2.719 87 V HA -0.018 nan 4.120 nan 0.000 0.252 87 V C 1.522 177.595 176.094 -0.035 0.000 1.065 87 V CA 3.124 65.370 62.300 -0.090 0.000 1.086 87 V CB -0.861 31.001 31.823 0.065 0.000 0.700 87 V HN -0.119 7.964 8.190 -0.178 0.000 0.467 88 G N 0.183 108.946 108.800 -0.063 0.000 2.418 88 G HA2 -0.406 nan 3.960 nan 0.000 0.217 88 G HA3 -0.406 nan 3.960 nan 0.000 0.217 88 G C 0.372 175.269 174.900 -0.005 0.000 1.158 88 G CA 2.461 47.543 45.100 -0.031 0.000 0.771 88 G HN -0.411 7.721 8.290 -0.099 0.098 0.545 89 C N 2.826 122.114 119.300 -0.021 0.000 2.466 89 C HA -0.172 nan 4.460 nan 0.000 0.278 89 C C 1.607 176.693 174.990 0.160 0.000 1.288 89 C CA 2.423 61.473 59.018 0.053 0.000 1.722 89 C CB -1.518 26.261 27.740 0.064 0.000 2.017 89 C HN -0.113 8.066 8.230 -0.084 0.000 0.488 90 H N 0.552 119.652 119.070 0.049 0.000 2.387 90 H HA -0.438 nan 4.556 nan 0.000 0.299 90 H C 2.226 177.575 175.328 0.035 0.000 1.099 90 H CA 3.059 59.135 56.048 0.047 0.000 1.315 90 H CB -0.093 29.703 29.762 0.058 0.000 1.380 90 H HN -0.531 7.760 8.280 0.017 0.000 0.513 91 R N -1.424 119.173 120.500 0.161 0.000 2.066 91 R HA -0.298 nan 4.340 nan 0.000 0.232 91 R C 2.145 178.486 176.300 0.068 0.000 1.131 91 R CA 2.080 58.236 56.100 0.094 0.000 0.955 91 R CB -0.535 29.805 30.300 0.067 0.000 0.851 91 R HN 0.176 8.418 8.270 0.144 0.115 0.432 92 E N -0.455 119.783 120.200 0.063 0.000 2.118 92 E HA -0.233 nan 4.350 nan 0.000 0.195 92 E C 3.013 179.641 176.600 0.045 0.000 0.992 92 E CA 2.454 58.881 56.400 0.045 0.000 0.804 92 E CB -0.730 28.992 29.700 0.037 0.000 0.741 92 E HN -0.539 7.795 8.360 0.067 0.066 0.458 93 L N -2.132 119.128 121.223 0.061 0.000 2.127 93 L HA -0.341 nan 4.340 nan 0.000 0.211 93 L C 2.400 179.286 176.870 0.027 0.000 1.089 93 L CA 2.756 57.622 54.840 0.043 0.000 0.757 93 L CB -0.512 41.574 42.059 0.045 0.000 0.899 93 L HN 0.300 8.582 8.230 0.087 0.000 0.434 94 K N -1.577 118.842 120.400 0.032 0.000 2.209 94 K HA -0.254 nan 4.320 nan 0.000 0.204 94 K C 2.596 179.206 176.600 0.018 0.000 1.048 94 K CA 2.767 59.066 56.287 0.021 0.000 0.940 94 K CB -0.516 32.000 32.500 0.027 0.000 0.729 94 K HN -0.505 7.758 8.250 0.046 0.015 0.451 95 R N -1.616 118.896 120.500 0.021 0.000 2.280 95 R HA -0.157 nan 4.340 nan 0.000 0.207 95 R C 1.441 177.749 176.300 0.013 0.000 1.043 95 R CA 2.064 58.173 56.100 0.016 0.000 1.006 95 R CB -0.288 30.022 30.300 0.017 0.000 0.885 95 R HN -0.444 7.707 8.270 0.026 0.135 0.467 96 Q N -3.746 116.061 119.800 0.013 0.000 2.384 96 Q HA -0.001 nan 4.340 nan 0.000 0.207 96 Q C -0.168 175.836 176.000 0.006 0.000 0.904 96 Q CA 0.010 55.819 55.803 0.010 0.000 0.933 96 Q CB 1.079 29.824 28.738 0.012 0.000 1.077 96 Q HN -0.387 7.705 8.270 0.016 0.188 0.522 97 G N -1.326 107.477 108.800 0.005 0.000 2.368 97 G HA2 -0.068 nan 3.960 nan 0.000 0.302 97 G HA3 -0.068 nan 3.960 nan 0.000 0.302 97 G C -3.257 171.643 174.900 -0.001 0.000 1.329 97 G CA -0.692 44.409 45.100 0.002 0.000 0.935 97 G HN -0.762 7.370 8.290 0.008 0.163 0.590 98 P HA -0.002 nan 4.420 nan 0.000 0.261 98 P C -1.270 176.021 177.300 -0.015 0.000 1.183 98 P CA 0.558 63.654 63.100 -0.008 0.000 0.761 98 P CB 0.486 32.180 31.700 -0.009 0.000 0.785 99 S N 2.587 118.275 115.700 -0.019 0.000 2.547 99 S HA 0.111 nan 4.470 nan 0.000 0.281 99 S C -0.004 174.565 174.600 -0.053 0.000 1.118 99 S CA -1.376 56.803 58.200 -0.036 0.000 0.947 99 S CB 2.143 65.325 63.200 -0.030 0.000 1.053 99 S HN -0.126 8.176 8.310 -0.014 0.000 0.482 100 D N 7.354 127.709 120.400 -0.076 0.000 2.323 100 D HA -0.059 nan 4.640 nan 0.000 0.209 100 D C 0.331 176.547 176.300 -0.141 0.000 0.973 100 D CA 0.731 54.679 54.000 -0.087 0.000 0.874 100 D CB 0.123 40.872 40.800 -0.084 0.000 0.930 100 D HN 0.483 8.806 8.370 -0.077 0.000 0.521 101 A N 2.866 125.556 122.820 -0.216 0.000 2.553 101 A HA -0.005 nan 4.320 nan 0.000 0.258 101 A C -2.129 175.265 177.584 -0.315 0.000 1.069 101 A CA -1.087 50.667 52.037 -0.471 0.000 0.767 101 A CB -0.106 18.559 19.000 -0.558 0.000 0.997 101 A HN -0.699 7.301 8.150 -0.173 0.046 0.512 102 P HA 0.042 nan 4.420 nan 0.000 0.271 102 P C -0.603 176.817 177.300 0.201 0.000 1.216 102 P CA 0.090 63.202 63.100 0.020 0.000 0.776 102 P CB 1.053 32.778 31.700 0.043 0.000 0.881 103 L N 1.341 122.651 121.223 0.144 0.000 2.717 103 L HA 0.137 nan 4.340 nan 0.000 0.239 103 L C -0.016 176.937 176.870 0.139 0.000 1.086 103 L CA -0.004 54.932 54.840 0.160 0.000 0.897 103 L CB 0.879 43.010 42.059 0.119 0.000 1.214 103 L HN 0.285 8.571 8.230 0.092 0.000 0.508 104 A N 0.693 123.580 122.820 0.111 0.000 2.520 104 A HA -0.027 nan 4.320 nan 0.000 0.245 104 A C 0.863 178.529 177.584 0.136 0.000 1.072 104 A CA -0.042 52.054 52.037 0.098 0.000 0.761 104 A CB 0.335 19.377 19.000 0.070 0.000 1.004 104 A HN -0.542 7.665 8.150 0.095 0.000 0.499 105 C N 2.125 121.506 119.300 0.135 0.000 2.403 105 C HA -0.285 nan 4.460 nan 0.000 0.277 105 C C 1.412 176.538 174.990 0.226 0.000 1.248 105 C CA 2.174 61.308 59.018 0.194 0.000 1.762 105 C CB -1.402 26.387 27.740 0.082 0.000 2.014 105 C HN 0.772 9.061 8.230 0.099 0.000 0.486 106 N N -2.238 116.544 118.700 0.136 0.000 2.449 106 N HA -0.013 nan 4.740 nan 0.000 0.191 106 N C 0.421 175.994 175.510 0.105 0.000 1.161 106 N CA 1.522 54.645 53.050 0.121 0.000 0.863 106 N CB -1.325 37.205 38.487 0.072 0.000 0.980 106 N HN 0.227 8.651 8.380 0.101 0.016 0.458 107 S N 0.526 116.292 115.700 0.110 0.000 2.427 107 S HA 0.120 nan 4.470 nan 0.000 0.224 107 S C 0.660 175.301 174.600 0.069 0.000 1.047 107 S CA 2.291 60.537 58.200 0.077 0.000 0.953 107 S CB 0.942 64.185 63.200 0.073 0.000 0.824 107 S HN -0.183 8.023 8.310 0.135 0.185 0.502 108 C N 0.020 119.367 119.300 0.079 0.000 2.522 108 C HA 0.040 nan 4.460 nan 0.000 0.280 108 C C -0.180 174.749 174.990 -0.100 0.000 1.303 108 C CA 1.464 60.470 59.018 -0.020 0.000 1.709 108 C CB 0.482 28.174 27.740 -0.081 0.000 2.071 108 C HN -0.579 7.728 8.230 0.128 0.000 0.492 109 H N -0.351 118.757 119.070 0.064 0.000 3.015 109 H HA 0.009 nan 4.556 nan 0.000 0.268 109 H C 0.046 175.398 175.328 0.040 0.000 1.113 109 H CA 1.047 57.127 56.048 0.053 0.000 1.479 109 H CB -0.781 29.020 29.762 0.064 0.000 1.493 109 H HN -0.570 7.829 8.280 0.199 0.000 0.486 110 V N 6.542 126.515 119.914 0.098 0.000 2.775 110 V HA -0.003 nan 4.120 nan 0.000 0.299 110 V C -1.471 174.665 176.094 0.070 0.000 1.062 110 V CA 0.368 62.708 62.300 0.067 0.000 1.063 110 V CB 0.300 32.144 31.823 0.035 0.000 0.994 110 V HN 0.612 8.839 8.190 0.062 0.000 0.483 111 Q N 0.000 119.831 119.800 0.051 0.000 2.315 111 Q HA 0.000 nan 4.340 nan 0.000 0.214 111 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 111 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 111 Q HN 0.000 8.297 8.270 0.044 0.000 0.481