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 3obc_1_B DATA FIRST_RESID -6 DATA SEQUENCE IHHHHHHXEE LLDILREFRD SRGWLKYHTP KNLAVSISIE VAELLEIFQW DATA SEQUENCE TRSSDEEFEV LERRKGEVEE EIADVLIYLL FLCDVAEINP IEAVKRKXEK DATA SEQUENCE NERKYPK 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 -6 I HA 0.000 nan 4.170 nan 0.000 0.288 -6 I C 0.000 175.993 176.117 -0.206 0.000 1.063 -6 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 -6 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 -5 H N 5.110 124.094 119.070 -0.143 0.000 2.488 -5 H HA 0.584 5.144 4.556 0.007 0.000 0.322 -5 H C -0.957 174.175 175.328 -0.326 0.000 1.078 -5 H CA -0.201 55.755 56.048 -0.154 0.000 1.260 -5 H CB 1.462 31.195 29.762 -0.049 0.000 1.425 -5 H HN 0.757 nan 8.280 nan 0.000 0.471 -4 H N 3.484 122.451 119.070 -0.173 0.000 2.595 -4 H HA 0.150 4.711 4.556 0.007 0.000 0.313 -4 H C -0.113 174.913 175.328 -0.504 0.000 1.023 -4 H CA -0.493 55.387 56.048 -0.280 0.000 1.218 -4 H CB 0.959 30.555 29.762 -0.277 0.000 1.403 -4 H HN 0.606 nan 8.280 nan 0.000 0.477 -3 H N 3.808 122.739 119.070 -0.231 0.000 2.741 -3 H HA 0.094 4.654 4.556 0.006 0.000 0.282 -3 H C 0.121 175.112 175.328 -0.562 0.000 1.122 -3 H CA -0.415 55.445 56.048 -0.313 0.000 1.293 -3 H CB 0.564 30.242 29.762 -0.141 0.000 1.415 -3 H HN 0.589 nan 8.280 nan 0.000 0.472 -2 H N 4.040 122.909 119.070 -0.336 0.000 2.934 -2 H HA 0.056 4.616 4.556 0.007 0.000 0.273 -2 H C 0.208 175.150 175.328 -0.645 0.000 1.121 -2 H CA 0.061 55.829 56.048 -0.466 0.000 1.451 -2 H CB 0.300 29.768 29.762 -0.489 0.000 1.469 -2 H HN 0.604 nan 8.280 nan 0.000 0.476 -1 H N 4.268 123.251 119.070 -0.145 0.000 2.486 -1 H HA 0.111 4.670 4.556 0.005 0.000 0.239 -1 H C 0.774 176.071 175.328 -0.052 0.000 1.480 -1 H CA -0.466 55.538 56.048 -0.073 0.000 1.324 -1 H CB 0.084 29.835 29.762 -0.018 0.000 1.486 -1 H HN 0.627 nan 8.280 nan 0.000 0.544 3 E N 1.389 121.643 120.200 0.090 0.000 2.077 3 E HA -0.093 4.261 4.350 0.008 0.000 0.193 3 E C 2.136 178.772 176.600 0.059 0.000 0.989 3 E CA 1.104 57.557 56.400 0.087 0.000 0.800 3 E CB 0.166 29.944 29.700 0.131 0.000 0.746 3 E HN 0.223 nan 8.360 nan 0.000 0.452 4 L N 0.500 121.752 121.223 0.048 0.000 2.017 4 L HA -0.203 4.142 4.340 0.008 0.000 0.208 4 L C 2.553 179.397 176.870 -0.043 0.000 1.073 4 L CA 0.560 55.395 54.840 -0.008 0.000 0.745 4 L CB -0.380 41.661 42.059 -0.030 0.000 0.894 4 L HN 0.222 nan 8.230 nan 0.000 0.432 5 L N 0.064 121.268 121.223 -0.031 0.000 2.129 5 L HA -0.261 4.084 4.340 0.008 0.000 0.212 5 L C 2.043 178.921 176.870 0.015 0.000 1.087 5 L CA 1.858 56.677 54.840 -0.035 0.000 0.757 5 L CB -0.722 41.338 42.059 0.002 0.000 0.896 5 L HN 0.242 nan 8.230 nan 0.000 0.434 6 D N -0.422 119.997 120.400 0.032 0.000 2.117 6 D HA -0.174 4.471 4.640 0.008 0.000 0.197 6 D C 2.319 178.654 176.300 0.058 0.000 0.987 6 D CA 1.823 55.853 54.000 0.050 0.000 0.829 6 D CB -0.108 40.720 40.800 0.047 0.000 0.961 6 D HN 0.440 nan 8.370 nan 0.000 0.460 7 I N 0.294 120.888 120.570 0.040 0.000 2.226 7 I HA -0.249 3.925 4.170 0.008 0.000 0.245 7 I C 2.187 178.354 176.117 0.084 0.000 1.100 7 I CA 0.559 61.887 61.300 0.047 0.000 1.374 7 I CB -0.077 37.929 38.000 0.009 0.000 1.057 7 I HN -0.043 nan 8.210 nan 0.000 0.413 8 L N 0.346 121.582 121.223 0.021 0.000 2.056 8 L HA -0.154 4.191 4.340 0.008 0.000 0.207 8 L C 2.592 179.687 176.870 0.375 0.000 1.078 8 L CA 1.750 56.612 54.840 0.036 0.000 0.749 8 L CB -0.681 41.095 42.059 -0.471 0.000 0.901 8 L HN 0.078 nan 8.230 nan 0.000 0.433 9 R N -0.982 119.678 120.500 0.267 0.000 2.081 9 R HA -0.157 4.188 4.340 0.008 0.000 0.235 9 R C 2.242 178.661 176.300 0.198 0.000 1.131 9 R CA 1.073 57.338 56.100 0.274 0.000 0.960 9 R CB -0.320 30.082 30.300 0.170 0.000 0.856 9 R HN 0.303 nan 8.270 nan 0.000 0.436 10 E N 0.437 120.730 120.200 0.156 0.000 2.077 10 E HA -0.207 4.147 4.350 0.008 0.000 0.193 10 E C 1.687 178.349 176.600 0.102 0.000 0.989 10 E CA 1.223 57.683 56.400 0.101 0.000 0.800 10 E CB -0.100 29.652 29.700 0.086 0.000 0.746 10 E HN 0.224 nan 8.360 nan 0.000 0.452 11 F N 1.753 121.732 119.950 0.049 0.000 2.113 11 F HA -0.141 4.391 4.527 0.008 0.000 0.297 11 F C 2.695 178.468 175.800 -0.045 0.000 1.103 11 F CA 1.949 59.957 58.000 0.013 0.000 1.248 11 F CB -0.229 38.827 39.000 0.093 0.000 0.999 11 F HN -0.089 nan 8.300 nan 0.000 0.475 12 R N 0.302 120.936 120.500 0.224 0.000 2.073 12 R HA -0.173 4.171 4.340 0.008 0.000 0.234 12 R C 1.735 177.931 176.300 -0.174 0.000 1.134 12 R CA 2.263 58.386 56.100 0.039 0.000 0.952 12 R CB -0.612 29.766 30.300 0.131 0.000 0.850 12 R HN 0.263 nan 8.270 nan 0.000 0.433 13 D N -0.119 120.227 120.400 -0.090 0.000 2.194 13 D HA -0.081 4.564 4.640 0.008 0.000 0.204 13 D C 1.945 178.137 176.300 -0.179 0.000 0.964 13 D CA 1.478 55.413 54.000 -0.108 0.000 0.846 13 D CB -0.079 40.701 40.800 -0.034 0.000 0.962 13 D HN 0.344 nan 8.370 nan 0.000 0.490 14 S N 0.239 115.805 115.700 -0.224 0.000 2.447 14 S HA -0.076 4.399 4.470 0.008 0.000 0.233 14 S C 1.775 176.140 174.600 -0.390 0.000 1.006 14 S CA 0.558 58.605 58.200 -0.256 0.000 0.957 14 S CB -0.091 62.970 63.200 -0.233 0.000 0.773 14 S HN 0.123 nan 8.310 nan 0.000 0.507 15 R N 0.528 120.649 120.500 -0.631 0.000 2.362 15 R HA 0.330 4.674 4.340 0.008 0.000 0.227 15 R C 1.132 177.050 176.300 -0.637 0.000 0.905 15 R CA 0.380 55.939 56.100 -0.903 0.000 1.067 15 R CB 0.146 29.307 30.300 -1.899 0.000 1.078 15 R HN 0.494 nan 8.270 nan 0.000 0.516 16 G N 0.692 109.295 108.800 -0.329 0.000 2.338 16 G HA2 -0.203 3.762 3.960 0.008 0.000 0.296 16 G HA3 -0.203 3.762 3.960 0.008 0.000 0.296 16 G C -0.116 174.882 174.900 0.163 0.000 1.040 16 G CA 0.122 45.175 45.100 -0.079 0.000 1.004 16 G HN 0.370 nan 8.290 nan 0.000 0.509 17 W N -0.783 120.459 121.300 -0.096 0.000 3.220 17 W HA 0.413 5.077 4.660 0.007 0.000 0.328 17 W C 1.836 178.191 176.519 -0.273 0.000 1.205 17 W CA -0.285 57.042 57.345 -0.031 0.000 1.773 17 W CB -0.607 28.812 29.460 -0.068 0.000 1.086 17 W HN 0.373 nan 8.180 nan 0.000 0.622 18 L N 2.432 123.578 121.223 -0.128 0.000 2.079 18 L HA -0.201 4.144 4.340 0.008 0.000 0.210 18 L C 2.445 179.253 176.870 -0.102 0.000 1.081 18 L CA 2.202 56.915 54.840 -0.213 0.000 0.752 18 L CB -0.723 41.281 42.059 -0.091 0.000 0.896 18 L HN 0.042 nan 8.230 nan 0.000 0.433 19 K N -2.228 118.097 120.400 -0.125 0.000 2.281 19 K HA -0.224 4.101 4.320 0.008 0.000 0.203 19 K C 1.613 178.068 176.600 -0.242 0.000 1.046 19 K CA 1.928 58.091 56.287 -0.207 0.000 0.938 19 K CB -0.689 31.623 32.500 -0.313 0.000 0.737 19 K HN 0.372 nan 8.250 nan 0.000 0.458 20 Y N 1.059 121.364 120.300 0.009 0.000 2.517 20 Y HA 0.081 4.635 4.550 0.007 0.000 0.281 20 Y C 0.729 176.720 175.900 0.151 0.000 1.125 20 Y CA 0.206 58.332 58.100 0.043 0.000 1.283 20 Y CB -0.047 38.411 38.460 -0.004 0.000 1.042 20 Y HN 0.167 nan 8.280 nan 0.000 0.547 21 H N 1.174 120.298 119.070 0.090 0.000 3.319 21 H HA 0.072 4.633 4.556 0.009 0.000 0.213 21 H C 0.639 175.992 175.328 0.042 0.000 1.782 21 H CA -0.133 55.944 56.048 0.049 0.000 1.339 21 H CB -0.275 29.491 29.762 0.007 0.000 1.651 21 H HN 0.165 nan 8.280 nan 0.000 0.622 22 T N -1.766 112.864 114.554 0.127 0.000 2.860 22 T HA 0.038 4.393 4.350 0.008 0.000 0.299 22 T C -1.550 173.179 174.700 0.049 0.000 1.045 22 T CA -1.837 60.305 62.100 0.070 0.000 1.071 22 T CB 1.613 70.507 68.868 0.044 0.000 0.985 22 T HN 0.059 nan 8.240 nan 0.000 0.537 23 P HA -0.066 nan 4.420 nan 0.000 0.215 23 P C 1.516 178.822 177.300 0.010 0.000 1.157 23 P CA 1.174 64.292 63.100 0.030 0.000 0.868 23 P CB 0.077 31.794 31.700 0.028 0.000 0.788 24 K N -0.796 119.606 120.400 0.004 0.000 2.097 24 K HA -0.127 4.197 4.320 0.008 0.000 0.205 24 K C 1.816 178.398 176.600 -0.030 0.000 1.050 24 K CA 1.291 57.572 56.287 -0.010 0.000 0.938 24 K CB -0.310 32.185 32.500 -0.007 0.000 0.718 24 K HN -0.050 nan 8.250 nan 0.000 0.442 25 N N 0.956 119.641 118.700 -0.025 0.000 2.166 25 N HA -0.140 4.605 4.740 0.008 0.000 0.186 25 N C 1.730 177.169 175.510 -0.119 0.000 1.019 25 N CA 1.045 54.062 53.050 -0.055 0.000 0.856 25 N CB -0.152 38.331 38.487 -0.007 0.000 0.993 25 N HN 0.188 nan 8.380 nan 0.000 0.426 26 L N 0.074 121.241 121.223 -0.094 0.000 2.109 26 L HA 0.007 4.351 4.340 0.008 0.000 0.207 26 L C 2.321 179.135 176.870 -0.093 0.000 1.086 26 L CA 0.895 55.664 54.840 -0.118 0.000 0.760 26 L CB -0.458 41.578 42.059 -0.037 0.000 0.910 26 L HN 0.099 nan 8.230 nan 0.000 0.437 27 A N -0.253 122.537 122.820 -0.050 0.000 1.933 27 A HA -0.148 4.177 4.320 0.008 0.000 0.218 27 A C 2.340 179.882 177.584 -0.069 0.000 1.175 27 A CA 1.689 53.704 52.037 -0.037 0.000 0.628 27 A CB -0.784 18.205 19.000 -0.019 0.000 0.814 27 A HN 0.188 nan 8.150 nan 0.000 0.444 28 V N -0.181 119.677 119.914 -0.093 0.000 2.427 28 V HA -0.202 3.922 4.120 0.008 0.000 0.248 28 V C 2.767 178.757 176.094 -0.173 0.000 1.051 28 V CA 2.265 64.500 62.300 -0.108 0.000 1.048 28 V CB -0.636 31.129 31.823 -0.096 0.000 0.666 28 V HN 0.566 nan 8.190 nan 0.000 0.456 29 S N -0.024 115.500 115.700 -0.294 0.000 2.383 29 S HA -0.087 4.388 4.470 0.008 0.000 0.227 29 S C 1.838 176.225 174.600 -0.354 0.000 1.026 29 S CA 1.532 59.401 58.200 -0.551 0.000 0.981 29 S CB -0.294 62.176 63.200 -1.217 0.000 0.818 29 S HN 0.544 nan 8.310 nan 0.000 0.472 30 I N 0.898 121.374 120.570 -0.157 0.000 2.252 30 I HA -0.144 4.031 4.170 0.008 0.000 0.245 30 I C 2.629 178.738 176.117 -0.014 0.000 1.102 30 I CA 0.962 62.264 61.300 0.003 0.000 1.385 30 I CB -0.474 37.550 38.000 0.039 0.000 1.064 30 I HN 0.258 nan 8.210 nan 0.000 0.414 31 S N 1.126 116.799 115.700 -0.045 0.000 2.370 31 S HA -0.161 4.313 4.470 0.008 0.000 0.226 31 S C 2.081 176.659 174.600 -0.036 0.000 1.033 31 S CA 1.438 59.616 58.200 -0.036 0.000 1.011 31 S CB -0.335 62.839 63.200 -0.043 0.000 0.852 31 S HN 0.311 nan 8.310 nan 0.000 0.457 32 I N 1.435 121.970 120.570 -0.059 0.000 2.179 32 I HA -0.140 4.034 4.170 0.008 0.000 0.242 32 I C 2.647 178.758 176.117 -0.011 0.000 1.088 32 I CA 1.284 62.556 61.300 -0.047 0.000 1.357 32 I CB -0.325 37.627 38.000 -0.079 0.000 1.051 32 I HN 0.277 nan 8.210 nan 0.000 0.409 33 E N 0.464 120.674 120.200 0.016 0.000 2.072 33 E HA -0.163 4.191 4.350 0.008 0.000 0.191 33 E C 2.401 179.025 176.600 0.041 0.000 0.985 33 E CA 1.717 58.154 56.400 0.062 0.000 0.801 33 E CB -0.578 29.210 29.700 0.148 0.000 0.750 33 E HN 0.538 nan 8.360 nan 0.000 0.452 34 V N -0.469 119.462 119.914 0.029 0.000 2.594 34 V HA -0.066 4.059 4.120 0.008 0.000 0.253 34 V C 2.252 178.352 176.094 0.009 0.000 1.069 34 V CA 1.806 64.118 62.300 0.019 0.000 1.082 34 V CB -0.817 31.012 31.823 0.010 0.000 0.680 34 V HN 0.136 nan 8.190 nan 0.000 0.469 35 A N 0.183 123.001 122.820 -0.002 0.000 1.968 35 A HA -0.080 4.244 4.320 0.008 0.000 0.217 35 A C 2.140 179.718 177.584 -0.010 0.000 1.169 35 A CA 1.453 53.482 52.037 -0.014 0.000 0.638 35 A CB -0.486 18.500 19.000 -0.023 0.000 0.812 35 A HN 0.672 nan 8.150 nan 0.000 0.446 36 E N -0.710 119.490 120.200 0.000 0.000 2.152 36 E HA -0.135 4.220 4.350 0.008 0.000 0.192 36 E C 1.873 178.474 176.600 0.000 0.000 0.983 36 E CA 0.982 57.381 56.400 -0.002 0.000 0.818 36 E CB -0.177 29.529 29.700 0.009 0.000 0.758 36 E HN 0.536 nan 8.360 nan 0.000 0.467 37 L N 0.933 122.170 121.223 0.023 0.000 2.027 37 L HA -0.111 4.234 4.340 0.008 0.000 0.206 37 L C 2.051 178.984 176.870 0.105 0.000 1.074 37 L CA 1.410 56.284 54.840 0.057 0.000 0.745 37 L CB -0.292 41.807 42.059 0.068 0.000 0.898 37 L HN 0.102 nan 8.230 nan 0.000 0.433 38 L N -0.415 120.851 121.223 0.073 0.000 2.083 38 L HA -0.190 4.154 4.340 0.008 0.000 0.209 38 L C 2.663 179.554 176.870 0.035 0.000 1.083 38 L CA 1.408 56.295 54.840 0.079 0.000 0.752 38 L CB -0.547 41.513 42.059 0.001 0.000 0.899 38 L HN 0.451 nan 8.230 nan 0.000 0.433 39 E N 0.561 120.743 120.200 -0.029 0.000 2.160 39 E HA -0.249 4.105 4.350 0.008 0.000 0.195 39 E C 2.143 178.676 176.600 -0.112 0.000 0.991 39 E CA 1.172 57.525 56.400 -0.079 0.000 0.810 39 E CB 0.053 29.718 29.700 -0.059 0.000 0.742 39 E HN 0.390 nan 8.360 nan 0.000 0.466 40 I N 0.193 120.665 120.570 -0.163 0.000 2.264 40 I HA -0.247 3.927 4.170 0.008 0.000 0.248 40 I C 1.641 177.450 176.117 -0.512 0.000 1.111 40 I CA 1.236 62.307 61.300 -0.382 0.000 1.382 40 I CB -1.062 36.597 38.000 -0.569 0.000 1.060 40 I HN 0.054 nan 8.210 nan 0.000 0.418 41 F N 0.220 120.121 119.950 -0.082 0.000 2.664 41 F HA 0.179 4.712 4.527 0.010 0.000 0.303 41 F C 2.187 177.908 175.800 -0.132 0.000 1.092 41 F CA -0.232 57.715 58.000 -0.087 0.000 1.305 41 F CB -0.544 38.396 39.000 -0.100 0.000 1.054 41 F HN 0.057 nan 8.300 nan 0.000 0.565 42 Q N 0.480 120.217 119.800 -0.104 0.000 2.028 42 Q HA -0.270 4.075 4.340 0.008 0.000 0.213 42 Q C 0.868 176.582 176.000 -0.478 0.000 1.017 42 Q CA 2.818 58.381 55.803 -0.400 0.000 0.875 42 Q CB -0.269 28.110 28.738 -0.599 0.000 0.962 42 Q HN 0.617 nan 8.270 nan 0.000 0.413 43 W N 1.180 122.502 121.300 0.036 0.000 3.223 43 W HA 0.185 4.851 4.660 0.010 0.000 0.389 43 W C 0.197 176.739 176.519 0.039 0.000 1.118 43 W CA -0.173 57.190 57.345 0.029 0.000 1.902 43 W CB 0.187 29.656 29.460 0.015 0.000 1.094 43 W HN 0.103 nan 8.180 nan 0.000 0.666 44 T N -1.082 113.587 114.554 0.192 0.000 2.932 44 T HA 0.181 4.536 4.350 0.008 0.000 0.312 44 T C 0.760 175.541 174.700 0.135 0.000 1.071 44 T CA -0.047 62.148 62.100 0.159 0.000 1.128 44 T CB 1.302 70.265 68.868 0.159 0.000 0.984 44 T HN 0.262 nan 8.240 nan 0.000 0.549 45 R N 0.721 121.290 120.500 0.115 0.000 2.535 45 R HA 0.303 4.648 4.340 0.008 0.000 0.323 45 R C -0.150 176.193 176.300 0.071 0.000 0.979 45 R CA -0.187 55.969 56.100 0.094 0.000 1.120 45 R CB 0.719 31.075 30.300 0.093 0.000 1.306 45 R HN 0.903 nan 8.270 nan 0.000 0.540 46 S N -1.664 114.079 115.700 0.072 0.000 2.552 46 S HA 0.086 4.561 4.470 0.008 0.000 0.272 46 S C 0.715 175.360 174.600 0.074 0.000 1.150 46 S CA -0.526 57.714 58.200 0.066 0.000 0.849 46 S CB 1.516 64.756 63.200 0.068 0.000 1.113 46 S HN 0.043 nan 8.310 nan 0.000 0.458 47 S N 1.013 116.760 115.700 0.077 0.000 2.383 47 S HA -0.205 4.270 4.470 0.008 0.000 0.229 47 S C 0.952 175.686 174.600 0.223 0.000 1.030 47 S CA 1.921 60.191 58.200 0.116 0.000 1.002 47 S CB -1.115 62.165 63.200 0.133 0.000 0.829 47 S HN 0.787 nan 8.310 nan 0.000 0.467 48 D N 1.796 122.301 120.400 0.174 0.000 2.104 48 D HA -0.126 4.519 4.640 0.008 0.000 0.194 48 D C 1.956 178.369 176.300 0.187 0.000 0.994 48 D CA 1.579 55.685 54.000 0.176 0.000 0.830 48 D CB -0.387 40.472 40.800 0.098 0.000 0.959 48 D HN 0.687 nan 8.370 nan 0.000 0.452 49 E N 0.490 120.773 120.200 0.139 0.000 2.150 49 E HA -0.210 4.145 4.350 0.008 0.000 0.193 49 E C 1.669 178.361 176.600 0.154 0.000 0.985 49 E CA 0.808 57.286 56.400 0.130 0.000 0.814 49 E CB 0.097 29.861 29.700 0.107 0.000 0.752 49 E HN 0.338 nan 8.360 nan 0.000 0.466 50 E N -0.435 119.847 120.200 0.136 0.000 2.077 50 E HA -0.184 4.171 4.350 0.008 0.000 0.193 50 E C 1.736 178.384 176.600 0.080 0.000 0.989 50 E CA 1.141 57.604 56.400 0.106 0.000 0.800 50 E CB -0.151 29.460 29.700 -0.149 0.000 0.746 50 E HN 0.313 nan 8.360 nan 0.000 0.452 51 F N 1.420 121.434 119.950 0.107 0.000 2.325 51 F HA -0.064 4.467 4.527 0.006 0.000 0.299 51 F C 2.113 177.968 175.800 0.093 0.000 1.090 51 F CA 0.891 58.947 58.000 0.092 0.000 1.392 51 F CB 0.034 39.061 39.000 0.046 0.000 1.053 51 F HN -0.012 nan 8.300 nan 0.000 0.521 52 E N -0.273 120.069 120.200 0.238 0.000 2.072 52 E HA -0.130 4.225 4.350 0.008 0.000 0.190 52 E C 2.403 179.068 176.600 0.109 0.000 0.982 52 E CA 1.262 57.752 56.400 0.149 0.000 0.803 52 E CB -0.357 29.412 29.700 0.115 0.000 0.755 52 E HN 0.184 nan 8.360 nan 0.000 0.453 53 V N 1.842 121.820 119.914 0.107 0.000 2.343 53 V HA -0.245 3.880 4.120 0.008 0.000 0.247 53 V C 2.423 178.517 176.094 -0.000 0.000 1.051 53 V CA 1.402 63.714 62.300 0.021 0.000 1.036 53 V CB -0.402 31.407 31.823 -0.024 0.000 0.654 53 V HN 0.217 nan 8.190 nan 0.000 0.451 54 L N 0.818 122.129 121.223 0.146 0.000 2.013 54 L HA -0.226 4.119 4.340 0.008 0.000 0.212 54 L C 2.725 179.650 176.870 0.091 0.000 1.073 54 L CA 2.846 57.783 54.840 0.161 0.000 0.753 54 L CB -0.668 41.511 42.059 0.200 0.000 0.890 54 L HN 0.466 nan 8.230 nan 0.000 0.432 55 E N -0.171 120.093 120.200 0.108 0.000 2.072 55 E HA -0.216 4.139 4.350 0.008 0.000 0.191 55 E C 2.387 179.011 176.600 0.040 0.000 0.985 55 E CA 1.980 58.428 56.400 0.081 0.000 0.801 55 E CB -1.119 28.637 29.700 0.093 0.000 0.750 55 E HN 0.653 nan 8.360 nan 0.000 0.452 56 R N 0.488 121.003 120.500 0.026 0.000 2.115 56 R HA 0.096 4.441 4.340 0.008 0.000 0.230 56 R C 2.235 178.522 176.300 -0.020 0.000 1.111 56 R CA 1.475 57.577 56.100 0.003 0.000 0.976 56 R CB -0.490 29.810 30.300 0.000 0.000 0.870 56 R HN 0.490 nan 8.270 nan 0.000 0.445 57 R N -0.298 120.175 120.500 -0.045 0.000 2.748 57 R HA 0.218 4.563 4.340 0.008 0.000 0.395 57 R C 1.042 177.307 176.300 -0.058 0.000 1.128 57 R CA -0.188 55.868 56.100 -0.072 0.000 1.042 57 R CB 0.618 30.834 30.300 -0.139 0.000 1.392 57 R HN 0.278 nan 8.270 nan 0.000 0.582 58 K N 1.192 121.581 120.400 -0.018 0.000 2.074 58 K HA -0.121 4.204 4.320 0.008 0.000 0.209 58 K C 1.908 178.503 176.600 -0.007 0.000 1.048 58 K CA 2.018 58.307 56.287 0.003 0.000 0.926 58 K CB -0.409 32.102 32.500 0.017 0.000 0.713 58 K HN 0.346 nan 8.250 nan 0.000 0.444 59 G N 0.233 109.024 108.800 -0.015 0.000 2.440 59 G HA2 -0.274 3.691 3.960 0.008 0.000 0.218 59 G HA3 -0.274 3.691 3.960 0.008 0.000 0.218 59 G C 1.220 176.106 174.900 -0.023 0.000 1.154 59 G CA 1.071 46.161 45.100 -0.017 0.000 0.767 59 G HN 0.463 nan 8.290 nan 0.000 0.552 60 E N -0.173 120.005 120.200 -0.037 0.000 2.072 60 E HA -0.065 4.290 4.350 0.008 0.000 0.191 60 E C 2.760 179.337 176.600 -0.038 0.000 0.985 60 E CA 0.883 57.255 56.400 -0.046 0.000 0.801 60 E CB -0.095 29.560 29.700 -0.075 0.000 0.750 60 E HN 0.307 nan 8.360 nan 0.000 0.452 61 V N 1.549 121.442 119.914 -0.036 0.000 2.295 61 V HA -0.261 3.864 4.120 0.008 0.000 0.246 61 V C 2.347 178.451 176.094 0.016 0.000 1.049 61 V CA 1.832 64.138 62.300 0.009 0.000 1.024 61 V CB -0.478 31.381 31.823 0.058 0.000 0.648 61 V HN 0.278 nan 8.190 nan 0.000 0.447 62 E N 0.056 120.258 120.200 0.005 0.000 2.085 62 E HA -0.313 4.042 4.350 0.008 0.000 0.194 62 E C 2.293 178.887 176.600 -0.011 0.000 0.994 62 E CA 1.873 58.271 56.400 -0.003 0.000 0.801 62 E CB -0.017 29.677 29.700 -0.009 0.000 0.743 62 E HN 0.761 nan 8.360 nan 0.000 0.453 63 E N 0.014 120.206 120.200 -0.014 0.000 2.077 63 E HA -0.202 4.152 4.350 0.008 0.000 0.193 63 E C 1.861 178.456 176.600 -0.008 0.000 0.989 63 E CA 1.215 57.605 56.400 -0.017 0.000 0.800 63 E CB 0.140 29.830 29.700 -0.016 0.000 0.746 63 E HN 0.132 nan 8.360 nan 0.000 0.452 64 E N 0.490 120.692 120.200 0.003 0.000 2.152 64 E HA -0.115 4.240 4.350 0.008 0.000 0.192 64 E C 2.195 178.808 176.600 0.022 0.000 0.983 64 E CA 0.609 57.019 56.400 0.018 0.000 0.818 64 E CB -0.168 29.544 29.700 0.021 0.000 0.758 64 E HN 0.464 nan 8.360 nan 0.000 0.467 65 I N 1.106 121.685 120.570 0.015 0.000 2.226 65 I HA -0.262 3.913 4.170 0.008 0.000 0.245 65 I C 2.373 178.486 176.117 -0.007 0.000 1.100 65 I CA 1.093 62.399 61.300 0.010 0.000 1.374 65 I CB -0.274 37.731 38.000 0.008 0.000 1.057 65 I HN 0.012 nan 8.210 nan 0.000 0.413 66 A N 0.456 123.262 122.820 -0.023 0.000 1.902 66 A HA -0.248 4.077 4.320 0.008 0.000 0.217 66 A C 1.944 179.489 177.584 -0.065 0.000 1.181 66 A CA 2.106 54.112 52.037 -0.051 0.000 0.623 66 A CB -0.601 18.363 19.000 -0.061 0.000 0.818 66 A HN 0.340 nan 8.150 nan 0.000 0.443 67 D N -0.261 120.118 120.400 -0.035 0.000 2.117 67 D HA -0.105 4.539 4.640 0.008 0.000 0.197 67 D C 2.104 178.437 176.300 0.055 0.000 0.987 67 D CA 1.450 55.439 54.000 -0.017 0.000 0.829 67 D CB -0.527 40.306 40.800 0.056 0.000 0.961 67 D HN 0.207 nan 8.370 nan 0.000 0.460 68 V N 1.029 120.986 119.914 0.071 0.000 2.287 68 V HA -0.226 3.899 4.120 0.008 0.000 0.248 68 V C 2.480 178.613 176.094 0.064 0.000 1.053 68 V CA 1.192 63.549 62.300 0.094 0.000 1.027 68 V CB -0.480 31.377 31.823 0.056 0.000 0.646 68 V HN 0.145 nan 8.190 nan 0.000 0.447 69 L N -0.264 120.962 121.223 0.005 0.000 2.046 69 L HA -0.118 4.227 4.340 0.008 0.000 0.208 69 L C 2.142 178.966 176.870 -0.077 0.000 1.077 69 L CA 1.732 56.557 54.840 -0.025 0.000 0.747 69 L CB -0.561 41.474 42.059 -0.040 0.000 0.896 69 L HN 0.218 nan 8.230 nan 0.000 0.432 70 I N -1.599 118.879 120.570 -0.153 0.000 2.118 70 I HA -0.390 3.785 4.170 0.008 0.000 0.241 70 I C 2.171 178.148 176.117 -0.234 0.000 1.070 70 I CA 1.678 62.786 61.300 -0.320 0.000 1.327 70 I CB -0.449 37.304 38.000 -0.412 0.000 1.034 70 I HN 0.229 nan 8.210 nan 0.000 0.405 71 Y N -0.321 120.019 120.300 0.066 0.000 2.293 71 Y HA -0.191 4.363 4.550 0.007 0.000 0.291 71 Y C 2.179 178.131 175.900 0.086 0.000 1.137 71 Y CA 0.857 59.044 58.100 0.146 0.000 1.202 71 Y CB -0.556 37.954 38.460 0.083 0.000 0.990 71 Y HN 0.113 nan 8.280 nan 0.000 0.537 72 L N -0.393 120.929 121.223 0.165 0.000 2.046 72 L HA -0.176 4.169 4.340 0.008 0.000 0.208 72 L C 1.976 178.890 176.870 0.073 0.000 1.077 72 L CA 1.638 56.537 54.840 0.099 0.000 0.747 72 L CB -0.651 41.442 42.059 0.057 0.000 0.896 72 L HN 0.185 nan 8.230 nan 0.000 0.432 73 L N -2.269 118.958 121.223 0.007 0.000 2.109 73 L HA -0.174 4.171 4.340 0.008 0.000 0.207 73 L C 2.341 179.239 176.870 0.047 0.000 1.086 73 L CA 0.738 55.560 54.840 -0.030 0.000 0.760 73 L CB -0.554 41.419 42.059 -0.143 0.000 0.910 73 L HN 0.173 nan 8.230 nan 0.000 0.437 74 F N -0.193 119.800 119.950 0.073 0.000 2.171 74 F HA -0.226 4.306 4.527 0.008 0.000 0.300 74 F C 2.231 178.085 175.800 0.090 0.000 1.090 74 F CA 1.137 59.202 58.000 0.108 0.000 1.293 74 F CB -0.601 38.440 39.000 0.067 0.000 1.013 74 F HN -0.003 nan 8.300 nan 0.000 0.486 75 L N -0.693 120.679 121.223 0.247 0.000 2.072 75 L HA -0.165 4.180 4.340 0.008 0.000 0.205 75 L C 2.306 179.250 176.870 0.124 0.000 1.079 75 L CA 1.566 56.496 54.840 0.150 0.000 0.752 75 L CB -1.057 41.066 42.059 0.107 0.000 0.906 75 L HN 0.155 nan 8.230 nan 0.000 0.436 76 C N -0.242 119.124 119.300 0.109 0.000 2.413 76 C HA -0.165 4.300 4.460 0.008 0.000 0.277 76 C C 2.489 177.535 174.990 0.093 0.000 1.265 76 C CA 1.052 60.119 59.018 0.081 0.000 1.752 76 C CB -1.029 26.746 27.740 0.059 0.000 1.998 76 C HN 0.654 nan 8.230 nan 0.000 0.489 77 D N 0.743 121.223 120.400 0.133 0.000 2.097 77 D HA -0.125 4.519 4.640 0.008 0.000 0.195 77 D C 2.213 178.593 176.300 0.134 0.000 0.989 77 D CA 2.058 56.145 54.000 0.144 0.000 0.827 77 D CB -0.225 40.706 40.800 0.218 0.000 0.966 77 D HN 0.373 nan 8.370 nan 0.000 0.456 78 V N -1.005 119.002 119.914 0.155 0.000 2.515 78 V HA 0.076 4.201 4.120 0.008 0.000 0.250 78 V C 2.093 178.238 176.094 0.085 0.000 1.058 78 V CA 1.710 64.084 62.300 0.124 0.000 1.064 78 V CB -0.949 30.958 31.823 0.140 0.000 0.675 78 V HN 0.194 nan 8.190 nan 0.000 0.461 79 A N -0.958 121.909 122.820 0.078 0.000 2.218 79 A HA 0.210 4.534 4.320 0.008 0.000 0.209 79 A C 1.047 178.659 177.584 0.046 0.000 1.168 79 A CA 0.494 52.564 52.037 0.056 0.000 0.804 79 A CB -0.589 18.442 19.000 0.051 0.000 0.834 79 A HN 0.733 nan 8.150 nan 0.000 0.482 80 E N -0.967 119.264 120.200 0.052 0.000 2.252 80 E HA -0.184 4.171 4.350 0.008 0.000 0.218 80 E C -0.878 175.741 176.600 0.031 0.000 1.253 80 E CA 0.504 56.928 56.400 0.040 0.000 0.705 80 E CB -1.437 28.282 29.700 0.031 0.000 1.172 80 E HN 0.685 nan 8.360 nan 0.000 0.369 81 I N 1.028 121.619 120.570 0.035 0.000 2.433 81 I HA 0.186 4.361 4.170 0.008 0.000 0.292 81 I C 0.420 176.552 176.117 0.025 0.000 1.001 81 I CA -0.864 60.452 61.300 0.028 0.000 1.119 81 I CB 1.386 39.405 38.000 0.031 0.000 1.289 81 I HN 0.033 nan 8.210 nan 0.000 0.438 82 N N 8.815 127.525 118.700 0.017 0.000 2.415 82 N HA 0.215 4.959 4.740 0.008 0.000 0.246 82 N C -1.746 173.776 175.510 0.020 0.000 1.078 82 N CA -2.107 50.951 53.050 0.013 0.000 0.942 82 N CB 1.370 39.858 38.487 0.002 0.000 1.140 82 N HN 0.303 nan 8.380 nan 0.000 0.501 83 P HA -0.071 nan 4.420 nan 0.000 0.219 83 P C 1.334 178.652 177.300 0.030 0.000 1.150 83 P CA 0.818 63.934 63.100 0.028 0.000 0.814 83 P CB 0.537 32.255 31.700 0.030 0.000 0.787 84 I N 0.510 121.102 120.570 0.036 0.000 2.202 84 I HA -0.184 3.991 4.170 0.008 0.000 0.242 84 I C 2.665 178.803 176.117 0.035 0.000 1.091 84 I CA 1.568 62.894 61.300 0.044 0.000 1.368 84 I CB -1.106 36.933 38.000 0.065 0.000 1.058 84 I HN -0.077 nan 8.210 nan 0.000 0.410 85 E N 0.944 121.159 120.200 0.026 0.000 2.152 85 E HA -0.123 4.232 4.350 0.008 0.000 0.192 85 E C 2.239 178.850 176.600 0.018 0.000 0.983 85 E CA 1.175 57.588 56.400 0.020 0.000 0.818 85 E CB -0.164 29.543 29.700 0.012 0.000 0.758 85 E HN 0.414 nan 8.360 nan 0.000 0.467 86 A N 0.052 122.884 122.820 0.019 0.000 1.883 86 A HA -0.180 4.145 4.320 0.008 0.000 0.217 86 A C 2.439 180.034 177.584 0.018 0.000 1.186 86 A CA 1.739 53.787 52.037 0.017 0.000 0.624 86 A CB -0.868 18.144 19.000 0.019 0.000 0.822 86 A HN 0.208 nan 8.150 nan 0.000 0.444 87 V N 0.072 119.999 119.914 0.021 0.000 2.295 87 V HA -0.288 3.837 4.120 0.008 0.000 0.246 87 V C 2.474 178.580 176.094 0.019 0.000 1.049 87 V CA 2.412 64.724 62.300 0.020 0.000 1.024 87 V CB -0.710 31.127 31.823 0.024 0.000 0.648 87 V HN 0.558 nan 8.190 nan 0.000 0.447 88 K N -0.331 120.083 120.400 0.022 0.000 2.032 88 K HA -0.172 4.152 4.320 0.008 0.000 0.209 88 K C 2.412 179.022 176.600 0.016 0.000 1.048 88 K CA 1.347 57.646 56.287 0.021 0.000 0.927 88 K CB -0.260 32.254 32.500 0.024 0.000 0.712 88 K HN 0.299 nan 8.250 nan 0.000 0.441 89 R N 1.477 121.985 120.500 0.014 0.000 2.096 89 R HA -0.034 4.311 4.340 0.008 0.000 0.235 89 R C 1.366 177.672 176.300 0.010 0.000 1.127 89 R CA 0.849 56.956 56.100 0.012 0.000 0.968 89 R CB -0.442 29.865 30.300 0.010 0.000 0.861 89 R HN 0.036 nan 8.270 nan 0.000 0.440 93 K N 1.150 121.554 120.400 0.007 0.000 2.057 93 K HA -0.072 4.253 4.320 0.008 0.000 0.206 93 K C 1.537 178.140 176.600 0.005 0.000 1.050 93 K CA 1.678 57.968 56.287 0.005 0.000 0.935 93 K CB 0.051 32.554 32.500 0.005 0.000 0.715 93 K HN -0.026 nan 8.250 nan 0.000 0.439 94 N N 1.187 119.890 118.700 0.005 0.000 2.166 94 N HA -0.147 4.598 4.740 0.008 0.000 0.186 94 N C 1.535 177.047 175.510 0.004 0.000 1.019 94 N CA 0.965 54.018 53.050 0.004 0.000 0.856 94 N CB -0.105 38.385 38.487 0.004 0.000 0.993 94 N HN 0.279 nan 8.380 nan 0.000 0.426 95 E N 0.850 121.053 120.200 0.005 0.000 2.110 95 E HA -0.162 4.193 4.350 0.008 0.000 0.193 95 E C 1.905 178.507 176.600 0.004 0.000 0.988 95 E CA 0.891 57.294 56.400 0.005 0.000 0.804 95 E CB 0.034 29.738 29.700 0.006 0.000 0.745 95 E HN 0.553 nan 8.360 nan 0.000 0.458 96 R N 0.304 120.806 120.500 0.004 0.000 2.200 96 R HA 0.084 4.428 4.340 0.008 0.000 0.208 96 R C 2.226 178.528 176.300 0.003 0.000 1.033 96 R CA 1.472 57.574 56.100 0.004 0.000 1.000 96 R CB -0.796 29.506 30.300 0.004 0.000 0.906 96 R HN -0.011 nan 8.270 nan 0.000 0.462 97 K N 0.580 120.982 120.400 0.003 0.000 2.137 97 K HA 0.040 4.364 4.320 0.008 0.000 0.202 97 K C 0.426 177.028 176.600 0.002 0.000 1.052 97 K CA 1.090 57.379 56.287 0.002 0.000 0.961 97 K CB -0.473 32.028 32.500 0.002 0.000 0.741 97 K HN 0.314 nan 8.250 nan 0.000 0.452 98 Y N 1.179 121.480 120.300 0.002 0.000 2.915 98 Y HA 0.377 4.932 4.550 0.008 0.000 0.350 98 Y C -2.529 173.373 175.900 0.003 0.000 1.061 98 Y CA -3.547 54.554 58.100 0.002 0.000 1.179 98 Y CB -0.186 38.275 38.460 0.002 0.000 1.180 98 Y HN 0.262 nan 8.280 nan 0.000 0.605 99 P HA 0.233 nan 4.420 nan 0.000 0.274 99 P C 0.080 177.382 177.300 0.003 0.000 1.246 99 P CA -0.507 62.594 63.100 0.003 0.000 0.795 99 P CB 1.229 32.930 31.700 0.003 0.000 1.006 100 K N 0.000 120.402 120.400 0.003 0.000 2.780 100 K HA 0.000 4.325 4.320 0.008 0.000 0.191 100 K CA 0.000 56.289 56.287 0.003 0.000 0.838 100 K CB 0.000 32.502 32.500 0.003 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543