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 1b4a_1_E DATA FIRST_RESID 4 DATA SEQUENCE GQRHIKIREI IMSNDIETQD ELVDRLREAG FNVTQATVSR DIKEMQLVKV DATA SEQUENCE PMANGRYKYS LPSDQRFNPL QKLKRALVDV FIKLDGTGNL LVLRTLPGNA DATA SEQUENCE HAIGVLLDNL DWDEIVGTIC GDDTCLIICR TPKDAKKVSN QLLSML 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.894 174.900 -0.010 0.000 0.946 4 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 5 Q N 0.998 120.817 119.800 0.032 0.000 2.082 5 Q HA -0.112 4.228 4.340 0.000 0.000 0.211 5 Q C 2.303 178.301 176.000 -0.004 0.000 1.002 5 Q CA 2.187 58.056 55.803 0.110 0.000 0.868 5 Q CB -0.574 28.303 28.738 0.231 0.000 0.931 5 Q HN 0.596 nan 8.270 nan 0.000 0.414 6 R N -0.545 119.903 120.500 -0.086 0.000 2.075 6 R HA -0.107 4.233 4.340 0.000 0.000 0.232 6 R C 2.141 178.324 176.300 -0.195 0.000 1.126 6 R CA 1.280 57.137 56.100 -0.405 0.000 0.963 6 R CB -0.216 29.962 30.300 -0.203 0.000 0.858 6 R HN 0.539 nan 8.270 nan 0.000 0.435 7 H N -0.506 118.453 119.070 -0.185 0.000 2.421 7 H HA -0.087 4.470 4.556 0.000 0.000 0.298 7 H C 2.129 177.377 175.328 -0.132 0.000 1.087 7 H CA 1.258 57.220 56.048 -0.144 0.000 1.330 7 H CB 0.113 29.821 29.762 -0.090 0.000 1.388 7 H HN 0.228 nan 8.280 nan 0.000 0.526 8 I N 0.605 121.183 120.570 0.013 0.000 2.353 8 I HA -0.212 3.959 4.170 0.000 0.000 0.248 8 I C 2.512 178.595 176.117 -0.057 0.000 1.119 8 I CA 0.859 62.152 61.300 -0.012 0.000 1.417 8 I CB 0.005 38.013 38.000 0.013 0.000 1.078 8 I HN 0.077 nan 8.210 nan 0.000 0.421 9 K N 0.845 121.160 120.400 -0.141 0.000 2.103 9 K HA -0.028 4.292 4.320 0.000 0.000 0.204 9 K C 2.027 178.534 176.600 -0.154 0.000 1.052 9 K CA 1.284 57.468 56.287 -0.172 0.000 0.945 9 K CB -0.133 32.105 32.500 -0.437 0.000 0.722 9 K HN 0.327 nan 8.250 nan 0.000 0.443 10 I N 0.240 120.701 120.570 -0.182 0.000 2.394 10 I HA -0.258 3.912 4.170 0.000 0.000 0.251 10 I C 2.415 178.466 176.117 -0.110 0.000 1.136 10 I CA 0.892 62.098 61.300 -0.157 0.000 1.425 10 I CB -0.140 37.741 38.000 -0.198 0.000 1.079 10 I HN 0.121 nan 8.210 nan 0.000 0.425 11 R N 0.478 120.924 120.500 -0.089 0.000 2.073 11 R HA -0.203 4.138 4.340 0.000 0.000 0.234 11 R C 2.340 178.619 176.300 -0.036 0.000 1.134 11 R CA 1.592 57.657 56.100 -0.058 0.000 0.952 11 R CB -0.235 30.042 30.300 -0.038 0.000 0.850 11 R HN 0.361 nan 8.270 nan 0.000 0.433 12 E N 0.668 120.849 120.200 -0.031 0.000 2.047 12 E HA -0.185 4.165 4.350 0.000 0.000 0.191 12 E C 2.001 178.594 176.600 -0.011 0.000 0.987 12 E CA 1.124 57.516 56.400 -0.013 0.000 0.799 12 E CB 0.005 29.703 29.700 -0.003 0.000 0.752 12 E HN 0.279 nan 8.360 nan 0.000 0.449 13 I N 1.783 122.339 120.570 -0.023 0.000 2.127 13 I HA -0.306 3.864 4.170 0.000 0.000 0.241 13 I C 2.682 178.797 176.117 -0.002 0.000 1.075 13 I CA 1.377 62.669 61.300 -0.013 0.000 1.334 13 I CB -0.464 37.519 38.000 -0.028 0.000 1.040 13 I HN 0.278 nan 8.210 nan 0.000 0.405 14 I N -2.010 118.554 120.570 -0.010 0.000 2.614 14 I HA -0.220 3.950 4.170 0.000 0.000 0.258 14 I C 2.161 178.290 176.117 0.020 0.000 1.189 14 I CA 1.312 62.622 61.300 0.017 0.000 1.462 14 I CB -0.261 37.747 38.000 0.014 0.000 1.092 14 I HN 0.180 nan 8.210 nan 0.000 0.442 15 M N 0.639 120.243 119.600 0.007 0.000 2.486 15 M HA 0.098 4.578 4.480 0.000 0.000 0.264 15 M C 2.142 178.449 176.300 0.011 0.000 1.125 15 M CA 0.913 56.219 55.300 0.010 0.000 1.144 15 M CB -0.803 31.800 32.600 0.006 0.000 1.353 15 M HN 0.134 nan 8.290 nan 0.000 0.466 16 S N 0.756 116.462 115.700 0.009 0.000 2.558 16 S HA 0.151 4.622 4.470 0.000 0.000 0.217 16 S C 0.533 175.140 174.600 0.012 0.000 0.975 16 S CA 0.034 58.240 58.200 0.010 0.000 0.912 16 S CB 0.102 63.308 63.200 0.010 0.000 0.776 16 S HN 0.451 nan 8.310 nan 0.000 0.526 17 N N 0.587 119.296 118.700 0.015 0.000 2.902 17 N HA 0.285 5.025 4.740 0.000 0.000 0.268 17 N C -1.905 173.617 175.510 0.020 0.000 1.450 17 N CA -0.584 52.476 53.050 0.016 0.000 0.819 17 N CB 0.695 39.194 38.487 0.019 0.000 1.540 17 N HN -0.146 nan 8.380 nan 0.000 0.545 18 D N 0.751 121.161 120.400 0.018 0.000 2.540 18 D HA 0.317 4.957 4.640 0.000 0.000 0.251 18 D C -0.348 175.967 176.300 0.025 0.000 1.159 18 D CA -0.256 53.753 54.000 0.015 0.000 0.974 18 D CB 0.227 41.027 40.800 0.000 0.000 0.996 18 D HN 0.247 nan 8.370 nan 0.000 0.512 19 I N 2.148 122.750 120.570 0.054 0.000 2.421 19 I HA 0.069 4.240 4.170 0.000 0.000 0.291 19 I C 1.222 177.376 176.117 0.062 0.000 1.089 19 I CA 0.269 61.624 61.300 0.091 0.000 1.354 19 I CB 0.800 38.897 38.000 0.161 0.000 1.413 19 I HN 0.337 nan 8.210 nan 0.000 0.513 20 E N 2.587 122.795 120.200 0.013 0.000 2.460 20 E HA 0.064 4.414 4.350 0.000 0.000 0.200 20 E C 0.384 176.931 176.600 -0.088 0.000 1.011 20 E CA 0.344 56.698 56.400 -0.076 0.000 0.912 20 E CB 0.683 30.357 29.700 -0.044 0.000 0.953 20 E HN 0.599 nan 8.360 nan 0.000 0.494 21 T N -1.100 113.485 114.554 0.053 0.000 2.896 21 T HA 0.133 4.483 4.350 0.000 0.000 0.297 21 T C 0.221 175.067 174.700 0.243 0.000 1.108 21 T CA -0.560 61.611 62.100 0.119 0.000 1.004 21 T CB 1.636 70.540 68.868 0.060 0.000 1.159 21 T HN -0.142 nan 8.240 nan 0.000 0.499 22 Q N 0.592 120.531 119.800 0.232 0.000 2.124 22 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 22 Q C 1.268 177.307 176.000 0.065 0.000 0.977 22 Q CA 1.703 57.586 55.803 0.133 0.000 0.850 22 Q CB 0.067 28.853 28.738 0.081 0.000 0.901 22 Q HN 0.662 nan 8.270 nan 0.000 0.429 23 D N 0.708 121.145 120.400 0.061 0.000 2.117 23 D HA -0.176 4.464 4.640 0.000 0.000 0.197 23 D C 1.528 177.851 176.300 0.039 0.000 0.987 23 D CA 1.008 55.031 54.000 0.040 0.000 0.829 23 D CB -0.091 40.730 40.800 0.034 0.000 0.961 23 D HN 0.350 nan 8.370 nan 0.000 0.460 24 E N 0.539 120.771 120.200 0.053 0.000 2.110 24 E HA -0.104 4.246 4.350 0.000 0.000 0.193 24 E C 2.299 178.924 176.600 0.042 0.000 0.988 24 E CA 0.243 56.672 56.400 0.049 0.000 0.804 24 E CB -0.007 29.729 29.700 0.060 0.000 0.745 24 E HN 0.209 nan 8.360 nan 0.000 0.458 25 L N 0.365 121.614 121.223 0.043 0.000 2.072 25 L HA -0.152 4.188 4.340 0.000 0.000 0.205 25 L C 2.287 179.151 176.870 -0.009 0.000 1.079 25 L CA 0.866 55.708 54.840 0.003 0.000 0.752 25 L CB -0.080 41.951 42.059 -0.046 0.000 0.906 25 L HN 0.086 nan 8.230 nan 0.000 0.436 26 V N -0.152 119.762 119.914 -0.000 0.000 2.343 26 V HA -0.313 3.807 4.120 0.000 0.000 0.247 26 V C 2.235 178.343 176.094 0.023 0.000 1.051 26 V CA 2.030 64.334 62.300 0.006 0.000 1.036 26 V CB -0.594 31.236 31.823 0.011 0.000 0.654 26 V HN 0.493 nan 8.190 nan 0.000 0.451 27 D N 0.351 120.766 120.400 0.026 0.000 2.087 27 D HA -0.186 4.454 4.640 0.000 0.000 0.192 27 D C 2.426 178.748 176.300 0.037 0.000 0.993 27 D CA 1.581 55.599 54.000 0.030 0.000 0.828 27 D CB -0.186 40.631 40.800 0.028 0.000 0.968 27 D HN 0.298 nan 8.370 nan 0.000 0.448 28 R N -0.301 120.218 120.500 0.032 0.000 2.152 28 R HA -0.045 4.295 4.340 0.000 0.000 0.232 28 R C 2.573 178.907 176.300 0.056 0.000 1.117 28 R CA 0.419 56.542 56.100 0.037 0.000 0.981 28 R CB -0.260 30.055 30.300 0.026 0.000 0.870 28 R HN 0.316 nan 8.270 nan 0.000 0.451 29 L N -0.083 121.168 121.223 0.047 0.000 2.109 29 L HA -0.110 4.230 4.340 0.000 0.000 0.207 29 L C 2.623 179.601 176.870 0.181 0.000 1.086 29 L CA 1.190 56.079 54.840 0.082 0.000 0.760 29 L CB -0.208 41.858 42.059 0.011 0.000 0.910 29 L HN 0.096 nan 8.230 nan 0.000 0.437 30 R N -0.036 120.532 120.500 0.114 0.000 2.092 30 R HA -0.142 4.199 4.340 0.000 0.000 0.231 30 R C 2.104 178.456 176.300 0.086 0.000 1.119 30 R CA 1.326 57.487 56.100 0.102 0.000 0.970 30 R CB -0.029 30.309 30.300 0.062 0.000 0.864 30 R HN 0.483 nan 8.270 nan 0.000 0.440 31 E N -0.032 120.213 120.200 0.076 0.000 2.204 31 E HA -0.102 4.248 4.350 0.000 0.000 0.194 31 E C 1.559 178.202 176.600 0.073 0.000 0.989 31 E CA 0.931 57.365 56.400 0.058 0.000 0.824 31 E CB -0.008 29.720 29.700 0.047 0.000 0.756 31 E HN 0.281 nan 8.360 nan 0.000 0.477 32 A N 0.881 123.780 122.820 0.132 0.000 2.235 32 A HA 0.263 4.583 4.320 0.000 0.000 0.208 32 A C 1.791 179.441 177.584 0.110 0.000 1.172 32 A CA 0.775 52.920 52.037 0.180 0.000 0.786 32 A CB -0.366 18.823 19.000 0.315 0.000 0.804 32 A HN 0.372 nan 8.150 nan 0.000 0.479 33 G N -2.348 106.478 108.800 0.042 0.000 2.159 33 G HA2 -0.207 3.753 3.960 0.000 0.000 0.227 33 G HA3 -0.207 3.753 3.960 0.000 0.000 0.227 33 G C -0.140 174.611 174.900 -0.248 0.000 0.986 33 G CA -0.069 44.952 45.100 -0.132 0.000 0.651 33 G HN 0.339 nan 8.290 nan 0.000 0.523 34 F N 2.313 122.264 119.950 0.002 0.000 2.361 34 F HA 0.419 4.946 4.527 0.000 0.000 0.364 34 F C 0.603 176.404 175.800 0.002 0.000 1.120 34 F CA -1.321 56.681 58.000 0.002 0.000 1.102 34 F CB 1.047 40.050 39.000 0.005 0.000 1.183 34 F HN 0.173 nan 8.300 nan 0.000 0.476 35 N N 3.813 122.581 118.700 0.113 0.000 2.508 35 N HA 0.250 4.990 4.740 0.000 0.000 0.253 35 N C -0.736 174.825 175.510 0.084 0.000 1.145 35 N CA -0.246 52.848 53.050 0.074 0.000 0.973 35 N CB 0.884 39.389 38.487 0.031 0.000 1.305 35 N HN 0.415 nan 8.380 nan 0.000 0.506 36 V N 0.228 120.193 119.914 0.086 0.000 2.881 36 V HA 0.806 4.926 4.120 0.000 0.000 0.316 36 V C 0.137 176.254 176.094 0.039 0.000 1.070 36 V CA -0.668 61.670 62.300 0.064 0.000 0.976 36 V CB 1.547 33.406 31.823 0.061 0.000 1.038 36 V HN 0.671 nan 8.190 nan 0.000 0.446 37 T N 1.183 115.754 114.554 0.027 0.000 2.943 37 T HA 0.414 4.764 4.350 0.000 0.000 0.284 37 T C 0.741 175.448 174.700 0.011 0.000 1.015 37 T CA -0.582 61.529 62.100 0.018 0.000 1.042 37 T CB 1.638 70.515 68.868 0.015 0.000 1.055 37 T HN 0.748 nan 8.240 nan 0.000 0.500 38 Q N 0.490 120.296 119.800 0.009 0.000 2.234 38 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 38 Q C 2.447 178.446 176.000 -0.002 0.000 0.980 38 Q CA 1.653 57.458 55.803 0.004 0.000 0.869 38 Q CB -0.564 28.178 28.738 0.007 0.000 0.912 38 Q HN 0.909 nan 8.270 nan 0.000 0.436 39 A N 0.750 123.571 122.820 0.002 0.000 1.897 39 A HA -0.146 4.174 4.320 0.000 0.000 0.215 39 A C 2.300 179.883 177.584 -0.002 0.000 1.181 39 A CA 1.837 53.874 52.037 -0.000 0.000 0.620 39 A CB -0.814 18.188 19.000 0.003 0.000 0.821 39 A HN 0.436 nan 8.150 nan 0.000 0.443 40 T N -1.400 113.155 114.554 0.003 0.000 2.777 40 T HA -0.109 4.242 4.350 0.000 0.000 0.266 40 T C 1.739 176.437 174.700 -0.003 0.000 1.040 40 T CA 1.908 64.012 62.100 0.007 0.000 1.141 40 T CB -0.458 68.420 68.868 0.017 0.000 0.868 40 T HN 0.057 nan 8.240 nan 0.000 0.444 41 V N 1.118 121.021 119.914 -0.018 0.000 2.407 41 V HA -0.096 4.024 4.120 0.000 0.000 0.248 41 V C 2.966 179.012 176.094 -0.079 0.000 1.055 41 V CA 2.054 64.322 62.300 -0.053 0.000 1.049 41 V CB -0.859 30.930 31.823 -0.057 0.000 0.662 41 V HN 0.534 nan 8.190 nan 0.000 0.455 42 S N -1.086 114.582 115.700 -0.053 0.000 2.382 42 S HA -0.185 4.285 4.470 0.000 0.000 0.228 42 S C 2.199 176.765 174.600 -0.056 0.000 1.027 42 S CA 1.390 59.557 58.200 -0.055 0.000 0.991 42 S CB -0.239 62.946 63.200 -0.026 0.000 0.823 42 S HN 0.467 nan 8.310 nan 0.000 0.469 43 R N 0.530 121.010 120.500 -0.033 0.000 2.073 43 R HA -0.054 4.286 4.340 0.000 0.000 0.229 43 R C 1.652 177.936 176.300 -0.028 0.000 1.120 43 R CA 1.451 57.540 56.100 -0.018 0.000 0.967 43 R CB -0.322 29.982 30.300 0.006 0.000 0.862 43 R HN 0.381 nan 8.270 nan 0.000 0.436 44 D N 0.720 121.100 120.400 -0.033 0.000 2.104 44 D HA -0.185 4.455 4.640 0.000 0.000 0.194 44 D C 1.907 178.064 176.300 -0.238 0.000 0.994 44 D CA 1.214 55.159 54.000 -0.093 0.000 0.830 44 D CB -0.199 40.538 40.800 -0.105 0.000 0.959 44 D HN 0.277 nan 8.370 nan 0.000 0.452 45 I N 0.920 121.356 120.570 -0.223 0.000 2.264 45 I HA -0.270 3.900 4.170 0.000 0.000 0.248 45 I C 2.310 178.317 176.117 -0.182 0.000 1.111 45 I CA 1.195 62.334 61.300 -0.269 0.000 1.382 45 I CB -0.124 37.691 38.000 -0.307 0.000 1.060 45 I HN -0.010 nan 8.210 nan 0.000 0.418 46 K N 0.508 120.837 120.400 -0.118 0.000 2.062 46 K HA -0.118 4.202 4.320 0.000 0.000 0.205 46 K C 1.950 178.510 176.600 -0.067 0.000 1.051 46 K CA 1.082 57.324 56.287 -0.074 0.000 0.941 46 K CB -0.127 32.347 32.500 -0.042 0.000 0.719 46 K HN 0.385 nan 8.250 nan 0.000 0.440 47 E N 0.823 120.985 120.200 -0.062 0.000 2.077 47 E HA -0.138 4.212 4.350 0.000 0.000 0.193 47 E C 1.793 178.351 176.600 -0.070 0.000 0.989 47 E CA 1.239 57.625 56.400 -0.023 0.000 0.800 47 E CB -0.076 29.669 29.700 0.075 0.000 0.746 47 E HN 0.286 nan 8.360 nan 0.000 0.452 48 M N 0.522 120.011 119.600 -0.186 0.000 2.618 48 M HA -0.010 4.470 4.480 0.000 0.000 0.240 48 M C -0.256 175.965 176.300 -0.131 0.000 1.123 48 M CA 0.395 55.576 55.300 -0.198 0.000 1.060 48 M CB 0.244 32.641 32.600 -0.338 0.000 1.535 48 M HN -0.038 nan 8.290 nan 0.000 0.507 49 Q N 0.438 120.173 119.800 -0.109 0.000 2.453 49 Q HA -0.179 4.161 4.340 0.000 0.000 0.294 49 Q C -0.640 175.288 176.000 -0.121 0.000 1.295 49 Q CA 0.449 56.200 55.803 -0.087 0.000 0.853 49 Q CB -2.671 26.040 28.738 -0.045 0.000 1.193 49 Q HN 0.570 nan 8.270 nan 0.000 0.461 50 L N 0.512 121.648 121.223 -0.145 0.000 2.482 50 L HA 0.305 4.645 4.340 0.000 0.000 0.273 50 L C 1.054 177.850 176.870 -0.122 0.000 1.228 50 L CA -0.047 54.710 54.840 -0.137 0.000 0.827 50 L CB 0.346 42.295 42.059 -0.184 0.000 1.099 50 L HN 0.245 nan 8.230 nan 0.000 0.494 51 V N -0.899 118.923 119.914 -0.153 0.000 3.126 51 V HA 0.561 4.681 4.120 0.000 0.000 0.314 51 V C -0.687 175.348 176.094 -0.098 0.000 1.138 51 V CA -1.160 60.976 62.300 -0.274 0.000 1.034 51 V CB 2.154 33.478 31.823 -0.832 0.000 1.075 51 V HN 0.593 nan 8.190 nan 0.000 0.442 52 K N 2.257 122.573 120.400 -0.139 0.000 2.293 52 K HA 0.612 4.933 4.320 0.000 0.000 0.267 52 K C -0.783 175.849 176.600 0.054 0.000 1.010 52 K CA -0.363 55.862 56.287 -0.103 0.000 0.875 52 K CB 1.813 34.182 32.500 -0.218 0.000 1.106 52 K HN 0.958 nan 8.250 nan 0.000 0.450 53 V N 0.630 120.624 119.914 0.132 0.000 2.513 53 V HA 0.518 4.638 4.120 0.000 0.000 0.299 53 V C -2.422 173.784 176.094 0.187 0.000 1.035 53 V CA -2.773 59.653 62.300 0.210 0.000 0.889 53 V CB 1.392 33.280 31.823 0.110 0.000 0.988 53 V HN 0.499 nan 8.190 nan 0.000 0.440 54 P HA 0.202 nan 4.420 nan 0.000 0.267 54 P C -0.467 176.687 177.300 -0.243 0.000 1.200 54 P CA 0.047 62.865 63.100 -0.470 0.000 0.772 54 P CB 0.782 32.227 31.700 -0.426 0.000 0.855 55 M N 1.575 121.003 119.600 -0.286 0.000 2.705 55 M HA 0.412 4.892 4.480 0.000 0.000 0.272 55 M C 1.780 177.993 176.300 -0.144 0.000 1.172 55 M CA -0.583 54.623 55.300 -0.157 0.000 0.901 55 M CB 0.843 33.365 32.600 -0.131 0.000 1.516 55 M HN 0.336 nan 8.290 nan 0.000 0.530 56 A N 0.379 123.142 122.820 -0.094 0.000 1.902 56 A HA -0.159 4.161 4.320 0.000 0.000 0.217 56 A C 1.537 179.070 177.584 -0.085 0.000 1.181 56 A CA 2.092 54.083 52.037 -0.077 0.000 0.623 56 A CB -1.361 17.608 19.000 -0.051 0.000 0.818 56 A HN 0.962 nan 8.150 nan 0.000 0.443 57 N N -1.135 117.513 118.700 -0.088 0.000 2.084 57 N HA 0.060 4.800 4.740 0.000 0.000 0.190 57 N C 1.264 176.713 175.510 -0.101 0.000 1.030 57 N CA 1.435 54.438 53.050 -0.080 0.000 0.849 57 N CB -0.180 38.268 38.487 -0.066 0.000 1.012 57 N HN 0.628 nan 8.380 nan 0.000 0.423 58 G N 0.036 108.738 108.800 -0.163 0.000 3.254 58 G HA2 -0.084 3.877 3.960 0.000 0.000 0.219 58 G HA3 -0.084 3.877 3.960 0.000 0.000 0.219 58 G C 0.078 174.796 174.900 -0.304 0.000 0.964 58 G CA -0.617 44.365 45.100 -0.197 0.000 0.823 58 G HN 0.135 nan 8.290 nan 0.000 0.579 59 R N -0.460 119.892 120.500 -0.247 0.000 2.637 59 R HA 0.641 4.981 4.340 0.000 0.000 0.269 59 R C -0.869 175.204 176.300 -0.378 0.000 1.089 59 R CA -0.109 55.872 56.100 -0.198 0.000 1.177 59 R CB 0.450 30.694 30.300 -0.093 0.000 1.091 59 R HN 0.225 nan 8.270 nan 0.000 0.540 60 Y N 0.480 120.730 120.300 -0.085 0.000 2.409 60 Y HA 0.312 4.862 4.550 0.001 0.000 0.343 60 Y C -0.013 175.779 175.900 -0.180 0.000 0.973 60 Y CA -0.727 57.303 58.100 -0.117 0.000 1.064 60 Y CB 1.709 40.091 38.460 -0.130 0.000 1.207 60 Y HN 0.459 nan 8.280 nan 0.000 0.452 61 K N 0.619 121.003 120.400 -0.027 0.000 2.346 61 K HA 0.608 4.928 4.320 0.000 0.000 0.238 61 K C -1.696 174.817 176.600 -0.146 0.000 1.039 61 K CA -1.020 55.198 56.287 -0.115 0.000 0.861 61 K CB 1.569 34.048 32.500 -0.035 0.000 1.278 61 K HN 0.532 nan 8.250 nan 0.000 0.460 62 Y N -0.182 120.114 120.300 -0.006 0.000 2.335 62 Y HA 0.435 4.985 4.550 0.000 0.000 0.323 62 Y C 0.406 176.278 175.900 -0.047 0.000 1.224 62 Y CA 0.061 58.136 58.100 -0.041 0.000 1.241 62 Y CB 2.081 40.509 38.460 -0.054 0.000 1.235 62 Y HN 0.678 nan 8.280 nan 0.000 0.492 63 S N 1.410 117.181 115.700 0.118 0.000 2.578 63 S HA 0.419 4.889 4.470 0.000 0.000 0.272 63 S C -1.297 173.290 174.600 -0.022 0.000 1.145 63 S CA -0.852 57.368 58.200 0.034 0.000 0.835 63 S CB 0.544 63.760 63.200 0.027 0.000 1.104 63 S HN 0.592 nan 8.310 nan 0.000 0.458 64 L N 3.568 124.777 121.223 -0.022 0.000 2.492 64 L HA 0.227 4.567 4.340 0.000 0.000 0.280 64 L C -1.034 175.816 176.870 -0.034 0.000 1.240 64 L CA -1.160 53.658 54.840 -0.036 0.000 0.831 64 L CB 0.295 42.347 42.059 -0.012 0.000 1.100 64 L HN 0.608 nan 8.230 nan 0.000 0.505 65 P HA -0.079 nan 4.420 nan 0.000 0.223 65 P C 0.862 178.287 177.300 0.208 0.000 1.151 65 P CA 0.827 63.958 63.100 0.052 0.000 0.787 65 P CB 0.140 31.882 31.700 0.069 0.000 0.788 66 S N -0.841 114.926 115.700 0.112 0.000 2.720 66 S HA -0.014 4.456 4.470 0.000 0.000 0.222 66 S C 0.760 175.421 174.600 0.103 0.000 0.958 66 S CA -0.160 58.101 58.200 0.102 0.000 0.943 66 S CB -0.991 62.245 63.200 0.059 0.000 0.779 66 S HN 0.131 nan 8.310 nan 0.000 0.526 67 D N 2.248 122.726 120.400 0.131 0.000 2.401 67 D HA 0.038 4.678 4.640 0.000 0.000 0.254 67 D C 0.951 177.327 176.300 0.127 0.000 1.192 67 D CA 0.010 54.079 54.000 0.116 0.000 0.885 67 D CB 0.656 41.526 40.800 0.116 0.000 1.147 67 D HN 0.070 nan 8.370 nan 0.000 0.478 68 Q N 3.138 122.982 119.800 0.074 0.000 2.508 68 Q HA -0.126 4.214 4.340 0.000 0.000 0.214 68 Q C 1.352 177.372 176.000 0.033 0.000 0.979 68 Q CA 0.753 56.581 55.803 0.040 0.000 0.911 68 Q CB 0.104 28.854 28.738 0.019 0.000 0.969 68 Q HN 0.419 nan 8.270 nan 0.000 0.504 69 R N -0.984 119.560 120.500 0.073 0.000 2.254 69 R HA 0.112 4.452 4.340 0.000 0.000 0.195 69 R C 0.288 176.668 176.300 0.132 0.000 0.957 69 R CA -0.047 56.096 56.100 0.072 0.000 1.024 69 R CB 0.310 30.654 30.300 0.074 0.000 0.952 69 R HN 0.055 nan 8.270 nan 0.000 0.484 70 F N 1.929 121.884 119.950 0.007 0.000 2.404 70 F HA 0.184 4.711 4.527 0.000 0.000 0.358 70 F C -0.281 175.522 175.800 0.005 0.000 1.120 70 F CA -0.455 57.553 58.000 0.014 0.000 1.144 70 F CB 0.322 39.334 39.000 0.020 0.000 1.133 70 F HN 0.157 nan 8.300 nan 0.000 0.495 71 N N 5.596 123.964 118.700 -0.553 0.000 2.608 71 N HA -0.153 4.587 4.740 0.000 0.000 0.273 71 N C -2.391 172.962 175.510 -0.262 0.000 1.133 71 N CA -0.053 52.687 53.050 -0.516 0.000 0.726 71 N CB -0.413 37.568 38.487 -0.843 0.000 0.890 71 N HN 0.425 nan 8.380 nan 0.000 0.548 72 P HA -0.085 nan 4.420 nan 0.000 0.218 72 P C 1.566 178.792 177.300 -0.122 0.000 1.152 72 P CA 0.514 63.535 63.100 -0.133 0.000 0.826 72 P CB 0.344 31.960 31.700 -0.139 0.000 0.790 73 L N -0.054 121.113 121.223 -0.094 0.000 2.017 73 L HA -0.225 4.115 4.340 0.000 0.000 0.208 73 L C 2.803 179.651 176.870 -0.038 0.000 1.073 73 L CA 1.622 56.441 54.840 -0.035 0.000 0.745 73 L CB -0.794 41.285 42.059 0.034 0.000 0.894 73 L HN 0.033 nan 8.230 nan 0.000 0.432 74 Q N -0.283 119.477 119.800 -0.067 0.000 2.084 74 Q HA -0.260 4.081 4.340 0.000 0.000 0.202 74 Q C 1.979 177.946 176.000 -0.055 0.000 0.978 74 Q CA 1.324 57.090 55.803 -0.061 0.000 0.844 74 Q CB -0.443 28.241 28.738 -0.089 0.000 0.898 74 Q HN 0.492 nan 8.270 nan 0.000 0.426 75 K N 0.765 121.122 120.400 -0.072 0.000 2.097 75 K HA -0.016 4.304 4.320 0.000 0.000 0.206 75 K C 2.233 178.811 176.600 -0.037 0.000 1.049 75 K CA 0.734 56.991 56.287 -0.050 0.000 0.933 75 K CB -0.114 32.352 32.500 -0.056 0.000 0.717 75 K HN 0.192 nan 8.250 nan 0.000 0.442 76 L N 1.298 122.491 121.223 -0.049 0.000 2.017 76 L HA -0.212 4.128 4.340 0.000 0.000 0.208 76 L C 2.649 179.511 176.870 -0.013 0.000 1.073 76 L CA 1.393 56.209 54.840 -0.039 0.000 0.745 76 L CB -0.260 41.762 42.059 -0.062 0.000 0.894 76 L HN 0.182 nan 8.230 nan 0.000 0.432 77 K N 0.212 120.605 120.400 -0.011 0.000 2.009 77 K HA -0.263 4.057 4.320 0.000 0.000 0.210 77 K C 2.203 178.797 176.600 -0.009 0.000 1.049 77 K CA 1.588 57.870 56.287 -0.010 0.000 0.929 77 K CB -0.287 32.208 32.500 -0.009 0.000 0.714 77 K HN 0.243 nan 8.250 nan 0.000 0.440 78 R N 0.058 120.553 120.500 -0.008 0.000 2.081 78 R HA -0.096 4.244 4.340 0.000 0.000 0.235 78 R C 2.147 178.454 176.300 0.011 0.000 1.131 78 R CA 1.328 57.428 56.100 0.000 0.000 0.960 78 R CB -0.197 30.102 30.300 -0.001 0.000 0.856 78 R HN 0.239 nan 8.270 nan 0.000 0.436 79 A N 1.073 123.900 122.820 0.012 0.000 1.873 79 A HA -0.135 4.186 4.320 0.000 0.000 0.215 79 A C 2.031 179.645 177.584 0.050 0.000 1.186 79 A CA 0.811 52.864 52.037 0.027 0.000 0.616 79 A CB -0.483 18.529 19.000 0.021 0.000 0.823 79 A HN 0.243 nan 8.150 nan 0.000 0.442 80 L N 0.243 121.493 121.223 0.045 0.000 1.989 80 L HA -0.172 4.168 4.340 0.000 0.000 0.211 80 L C 2.830 179.747 176.870 0.079 0.000 1.071 80 L CA 2.348 57.231 54.840 0.073 0.000 0.749 80 L CB -1.006 41.052 42.059 -0.002 0.000 0.890 80 L HN 0.463 nan 8.230 nan 0.000 0.431 81 V N -3.137 116.792 119.914 0.024 0.000 2.867 81 V HA -0.195 3.925 4.120 0.000 0.000 0.260 81 V C 1.827 177.958 176.094 0.061 0.000 1.099 81 V CA 2.016 64.333 62.300 0.027 0.000 1.122 81 V CB -0.600 31.224 31.823 0.003 0.000 0.708 81 V HN 0.350 nan 8.190 nan 0.000 0.490 82 D N 0.626 121.064 120.400 0.064 0.000 2.269 82 D HA 0.033 4.673 4.640 0.000 0.000 0.220 82 D C 2.046 178.391 176.300 0.076 0.000 0.962 82 D CA 1.841 55.877 54.000 0.060 0.000 0.884 82 D CB 0.251 41.078 40.800 0.044 0.000 1.023 82 D HN 0.551 nan 8.370 nan 0.000 0.484 83 V N -1.687 118.284 119.914 0.095 0.000 3.661 83 V HA 0.294 4.415 4.120 0.000 0.000 0.271 83 V C 0.576 176.741 176.094 0.118 0.000 1.315 83 V CA -0.479 61.873 62.300 0.087 0.000 1.072 83 V CB -0.814 31.048 31.823 0.065 0.000 0.830 83 V HN -0.016 nan 8.190 nan 0.000 0.443 84 F N 0.832 120.788 119.950 0.010 0.000 2.602 84 F HA 0.333 4.861 4.527 0.000 0.000 0.367 84 F C 0.972 176.778 175.800 0.010 0.000 1.126 84 F CA 1.015 59.022 58.000 0.011 0.000 1.321 84 F CB 0.696 39.703 39.000 0.013 0.000 1.094 84 F HN 0.017 nan 8.300 nan 0.000 0.594 85 I N 2.198 122.335 120.570 -0.721 0.000 3.990 85 I HA 0.151 4.321 4.170 0.000 0.000 0.275 85 I C -0.520 175.167 176.117 -0.716 0.000 1.157 85 I CA -0.226 60.791 61.300 -0.472 0.000 1.338 85 I CB 0.536 38.378 38.000 -0.263 0.000 1.588 85 I HN 0.522 nan 8.210 nan 0.000 0.441 86 K N 0.990 120.801 120.400 -0.981 0.000 2.568 86 K HA 0.530 4.850 4.320 0.000 0.000 0.273 86 K C -2.169 174.150 176.600 -0.468 0.000 0.951 86 K CA -0.590 55.337 56.287 -0.599 0.000 0.854 86 K CB 2.818 35.171 32.500 -0.245 0.000 1.424 86 K HN -0.057 nan 8.250 nan 0.000 0.427 87 L N 2.352 123.528 121.223 -0.078 0.000 2.438 87 L HA 0.609 4.950 4.340 0.000 0.000 0.270 87 L C -1.663 175.246 176.870 0.066 0.000 0.972 87 L CA 0.002 54.891 54.840 0.083 0.000 0.831 87 L CB 1.939 44.193 42.059 0.325 0.000 1.273 87 L HN 0.786 nan 8.230 nan 0.000 0.405 88 D N 2.231 122.654 120.400 0.039 0.000 2.592 88 D HA 0.873 5.513 4.640 0.000 0.000 0.263 88 D C -0.952 175.367 176.300 0.032 0.000 1.132 88 D CA 0.027 54.045 54.000 0.030 0.000 0.996 88 D CB 2.768 43.574 40.800 0.009 0.000 1.442 88 D HN 0.843 nan 8.370 nan 0.000 0.486 89 G N -0.996 107.819 108.800 0.026 0.000 2.368 89 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 89 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 89 G C -1.735 173.176 174.900 0.019 0.000 1.467 89 G CA -0.342 44.773 45.100 0.025 0.000 0.804 89 G HN 0.379 nan 8.290 nan 0.000 0.535 90 T N -0.901 113.663 114.554 0.017 0.000 3.105 90 T HA 0.661 5.011 4.350 0.000 0.000 0.321 90 T C 0.948 175.656 174.700 0.013 0.000 1.135 90 T CA 1.461 63.569 62.100 0.013 0.000 1.053 90 T CB 0.721 69.595 68.868 0.010 0.000 1.133 90 T HN 2.666 nan 8.240 nan 0.000 0.463 91 G N 5.038 113.845 108.800 0.011 0.000 2.596 91 G HA2 -0.325 3.635 3.960 0.000 0.000 0.304 91 G HA3 -0.325 3.635 3.960 0.000 0.000 0.304 91 G C 0.563 175.471 174.900 0.013 0.000 1.189 91 G CA 0.695 45.801 45.100 0.010 0.000 0.986 91 G HN 1.294 nan 8.290 nan 0.000 0.548 92 N N 1.181 119.890 118.700 0.014 0.000 2.251 92 N HA 0.254 4.994 4.740 0.000 0.000 0.217 92 N C 0.381 175.904 175.510 0.022 0.000 1.124 92 N CA 0.179 53.239 53.050 0.017 0.000 0.843 92 N CB 0.134 38.630 38.487 0.016 0.000 1.024 92 N HN 0.622 nan 8.380 nan 0.000 0.501 93 L N 0.589 121.824 121.223 0.021 0.000 2.334 93 L HA 0.573 4.913 4.340 0.000 0.000 0.276 93 L C -0.444 176.443 176.870 0.028 0.000 1.014 93 L CA -0.857 53.997 54.840 0.024 0.000 0.815 93 L CB 2.171 44.241 42.059 0.018 0.000 1.268 93 L HN -0.115 nan 8.230 nan 0.000 0.428 94 L N 3.000 124.243 121.223 0.034 0.000 2.385 94 L HA 0.578 4.919 4.340 0.000 0.000 0.273 94 L C -0.982 175.910 176.870 0.037 0.000 0.990 94 L CA -0.790 54.075 54.840 0.042 0.000 0.821 94 L CB 2.538 44.633 42.059 0.060 0.000 1.279 94 L HN 0.254 nan 8.230 nan 0.000 0.412 95 V N 4.631 124.564 119.914 0.031 0.000 2.357 95 V HA 0.395 4.515 4.120 0.000 0.000 0.284 95 V C -0.227 175.874 176.094 0.013 0.000 1.018 95 V CA -0.402 61.909 62.300 0.017 0.000 0.841 95 V CB 1.931 33.757 31.823 0.004 0.000 0.991 95 V HN 0.512 nan 8.190 nan 0.000 0.437 96 L N 5.435 126.667 121.223 0.014 0.000 2.296 96 L HA 0.654 4.994 4.340 0.000 0.000 0.286 96 L C 0.135 176.970 176.870 -0.058 0.000 1.023 96 L CA -0.527 54.314 54.840 0.001 0.000 0.812 96 L CB 1.279 43.379 42.059 0.068 0.000 1.223 96 L HN 0.675 nan 8.230 nan 0.000 0.421 97 R N 2.766 123.173 120.500 -0.155 0.000 2.346 97 R HA 0.601 4.941 4.340 0.000 0.000 0.311 97 R C -0.562 175.616 176.300 -0.202 0.000 0.983 97 R CA -0.160 55.844 56.100 -0.161 0.000 0.880 97 R CB 1.344 31.535 30.300 -0.182 0.000 1.100 97 R HN 0.739 nan 8.270 nan 0.000 0.453 98 T N 0.990 115.480 114.554 -0.105 0.000 2.864 98 T HA 0.419 4.769 4.350 0.000 0.000 0.289 98 T C -0.475 174.199 174.700 -0.043 0.000 1.082 98 T CA -0.923 61.137 62.100 -0.066 0.000 1.009 98 T CB 0.808 69.672 68.868 -0.006 0.000 1.234 98 T HN 0.261 nan 8.240 nan 0.000 0.526 99 L N 2.495 123.708 121.223 -0.016 0.000 2.483 99 L HA 0.339 4.679 4.340 0.000 0.000 0.275 99 L C -1.886 174.982 176.870 -0.003 0.000 1.220 99 L CA -1.468 53.367 54.840 -0.008 0.000 0.833 99 L CB -0.414 41.650 42.059 0.008 0.000 1.102 99 L HN 0.559 nan 8.230 nan 0.000 0.490 100 P HA 0.009 nan 4.420 nan 0.000 0.260 100 P C 0.560 177.863 177.300 0.006 0.000 1.172 100 P CA 0.930 64.029 63.100 -0.001 0.000 0.760 100 P CB 0.226 31.924 31.700 -0.003 0.000 0.773 101 G N 3.411 112.216 108.800 0.009 0.000 2.176 101 G HA2 -0.259 3.702 3.960 0.000 0.000 0.252 101 G HA3 -0.259 3.702 3.960 0.000 0.000 0.252 101 G C 0.720 175.637 174.900 0.028 0.000 1.024 101 G CA -0.095 45.014 45.100 0.014 0.000 0.755 101 G HN 0.593 nan 8.290 nan 0.000 0.507 102 N N -0.634 118.086 118.700 0.033 0.000 2.181 102 N HA 0.289 5.029 4.740 0.000 0.000 0.207 102 N C 2.268 177.811 175.510 0.054 0.000 1.182 102 N CA 0.785 53.861 53.050 0.044 0.000 0.893 102 N CB 0.223 38.731 38.487 0.035 0.000 1.032 102 N HN 0.512 nan 8.380 nan 0.000 0.513 103 A N 0.654 123.505 122.820 0.052 0.000 1.883 103 A HA -0.230 4.090 4.320 0.000 0.000 0.217 103 A C 1.991 179.612 177.584 0.062 0.000 1.186 103 A CA 1.740 53.805 52.037 0.047 0.000 0.624 103 A CB -0.964 18.058 19.000 0.038 0.000 0.822 103 A HN 0.414 nan 8.150 nan 0.000 0.444 104 H N -0.183 118.886 119.070 -0.002 0.000 2.319 104 H HA -0.061 4.495 4.556 0.000 0.000 0.299 104 H C 2.234 177.558 175.328 -0.007 0.000 1.092 104 H CA 2.285 58.331 56.048 -0.005 0.000 1.302 104 H CB -0.250 29.510 29.762 -0.004 0.000 1.373 104 H HN 0.424 nan 8.280 nan 0.000 0.497 105 A N 0.803 123.703 122.820 0.133 0.000 1.873 105 A HA -0.227 4.093 4.320 0.000 0.000 0.218 105 A C 2.515 180.088 177.584 -0.019 0.000 1.193 105 A CA 2.130 54.206 52.037 0.066 0.000 0.629 105 A CB -1.156 17.885 19.000 0.069 0.000 0.826 105 A HN 0.731 nan 8.150 nan 0.000 0.447 106 I N -1.632 118.930 120.570 -0.013 0.000 2.493 106 I HA 0.042 4.213 4.170 0.000 0.000 0.254 106 I C 2.063 178.132 176.117 -0.081 0.000 1.160 106 I CA 1.780 63.061 61.300 -0.033 0.000 1.445 106 I CB -0.597 37.408 38.000 0.008 0.000 1.086 106 I HN 0.131 nan 8.210 nan 0.000 0.433 107 G N 0.918 109.652 108.800 -0.110 0.000 2.422 107 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 107 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 107 G C 1.562 176.348 174.900 -0.190 0.000 1.146 107 G CA 1.125 46.136 45.100 -0.149 0.000 0.769 107 G HN 0.367 nan 8.290 nan 0.000 0.547 108 V N 0.882 120.657 119.914 -0.232 0.000 2.307 108 V HA -0.101 4.019 4.120 0.000 0.000 0.245 108 V C 2.906 178.913 176.094 -0.145 0.000 1.045 108 V CA 1.335 63.521 62.300 -0.190 0.000 1.024 108 V CB -0.433 31.297 31.823 -0.154 0.000 0.651 108 V HN 0.334 nan 8.190 nan 0.000 0.449 109 L N -0.915 120.229 121.223 -0.132 0.000 2.012 109 L HA -0.195 4.145 4.340 0.000 0.000 0.210 109 L C 2.487 179.219 176.870 -0.229 0.000 1.073 109 L CA 1.113 55.864 54.840 -0.148 0.000 0.748 109 L CB -0.603 41.385 42.059 -0.119 0.000 0.891 109 L HN 0.295 nan 8.230 nan 0.000 0.431 110 L N -0.154 120.931 121.223 -0.231 0.000 2.079 110 L HA -0.248 4.092 4.340 0.000 0.000 0.210 110 L C 2.156 178.844 176.870 -0.303 0.000 1.081 110 L CA 1.782 56.431 54.840 -0.318 0.000 0.752 110 L CB -1.097 40.846 42.059 -0.194 0.000 0.896 110 L HN 0.244 nan 8.230 nan 0.000 0.433 111 D N -0.816 119.463 120.400 -0.202 0.000 2.144 111 D HA -0.137 4.503 4.640 0.000 0.000 0.200 111 D C 1.875 178.078 176.300 -0.161 0.000 0.978 111 D CA 0.730 54.637 54.000 -0.156 0.000 0.833 111 D CB -0.027 40.700 40.800 -0.121 0.000 0.961 111 D HN 0.295 nan 8.370 nan 0.000 0.470 112 N N 0.120 118.716 118.700 -0.173 0.000 2.396 112 N HA -0.075 4.665 4.740 0.000 0.000 0.180 112 N C 1.566 176.958 175.510 -0.197 0.000 1.028 112 N CA 0.113 53.076 53.050 -0.145 0.000 0.893 112 N CB -0.023 38.397 38.487 -0.111 0.000 0.967 112 N HN 0.140 nan 8.380 nan 0.000 0.440 113 L N 1.295 122.307 121.223 -0.352 0.000 2.201 113 L HA -0.030 4.310 4.340 0.000 0.000 0.212 113 L C 0.327 176.977 176.870 -0.367 0.000 1.105 113 L CA 1.113 55.640 54.840 -0.522 0.000 0.775 113 L CB -1.184 40.145 42.059 -1.217 0.000 0.913 113 L HN 0.272 nan 8.230 nan 0.000 0.440 114 D N -0.421 119.827 120.400 -0.253 0.000 2.735 114 D HA -0.240 4.401 4.640 0.000 0.000 0.235 114 D C -0.635 175.724 176.300 0.099 0.000 1.175 114 D CA 0.265 54.227 54.000 -0.065 0.000 0.683 114 D CB -0.319 40.469 40.800 -0.019 0.000 1.008 114 D HN 0.140 nan 8.370 nan 0.000 0.416 115 W N 0.491 121.785 121.300 -0.010 0.000 2.272 115 W HA 0.184 4.845 4.660 0.000 0.000 0.318 115 W C 1.603 178.118 176.519 -0.007 0.000 1.255 115 W CA -0.677 56.663 57.345 -0.009 0.000 1.200 115 W CB 0.162 29.616 29.460 -0.010 0.000 1.170 115 W HN 0.100 nan 8.180 nan 0.000 0.549 116 D N 1.071 121.598 120.400 0.211 0.000 2.178 116 D HA -0.215 4.425 4.640 0.000 0.000 0.201 116 D C 1.943 178.298 176.300 0.092 0.000 0.980 116 D CA 1.542 55.608 54.000 0.109 0.000 0.842 116 D CB 0.431 41.268 40.800 0.060 0.000 0.948 116 D HN 0.390 nan 8.370 nan 0.000 0.472 117 E N -0.040 120.221 120.200 0.102 0.000 2.347 117 E HA -0.087 4.263 4.350 0.000 0.000 0.196 117 E C 0.509 177.169 176.600 0.100 0.000 1.008 117 E CA 0.428 56.871 56.400 0.072 0.000 0.852 117 E CB 0.160 29.877 29.700 0.029 0.000 0.783 117 E HN 0.405 nan 8.360 nan 0.000 0.505 118 I N 2.083 122.742 120.570 0.148 0.000 2.307 118 I HA 0.013 4.183 4.170 0.000 0.000 0.289 118 I C 1.150 177.309 176.117 0.071 0.000 1.021 118 I CA -0.462 60.908 61.300 0.116 0.000 1.224 118 I CB 1.956 40.042 38.000 0.144 0.000 1.376 118 I HN -0.239 nan 8.210 nan 0.000 0.470 119 V N 5.534 125.477 119.914 0.048 0.000 2.379 119 V HA 0.117 4.237 4.120 0.000 0.000 0.245 119 V C 1.103 177.208 176.094 0.019 0.000 1.044 119 V CA 1.268 63.587 62.300 0.031 0.000 1.036 119 V CB -0.773 31.065 31.823 0.024 0.000 0.664 119 V HN 0.936 nan 8.190 nan 0.000 0.453 120 G N -0.887 107.923 108.800 0.016 0.000 2.356 120 G HA2 0.530 4.491 3.960 0.000 0.000 0.294 120 G HA3 0.530 4.491 3.960 0.000 0.000 0.294 120 G C -0.985 173.914 174.900 -0.001 0.000 1.423 120 G CA 0.151 45.252 45.100 0.001 0.000 0.806 120 G HN 0.304 nan 8.290 nan 0.000 0.527 121 T N -1.630 112.914 114.554 -0.017 0.000 2.933 121 T HA 0.677 5.028 4.350 0.000 0.000 0.305 121 T C -0.867 173.820 174.700 -0.022 0.000 1.092 121 T CA -0.799 61.290 62.100 -0.019 0.000 1.008 121 T CB 1.738 70.585 68.868 -0.035 0.000 1.102 121 T HN 0.864 nan 8.240 nan 0.000 0.469 122 I N 1.737 122.301 120.570 -0.010 0.000 2.389 122 I HA 0.500 4.670 4.170 0.000 0.000 0.288 122 I C -0.144 175.973 176.117 0.001 0.000 0.999 122 I CA -1.116 60.182 61.300 -0.003 0.000 1.129 122 I CB 0.540 38.543 38.000 0.005 0.000 1.288 122 I HN 0.789 nan 8.210 nan 0.000 0.444 123 C N 4.258 123.564 119.300 0.009 0.000 2.435 123 C HA 0.874 5.334 4.460 0.000 0.000 0.333 123 C C 1.178 176.197 174.990 0.048 0.000 1.202 123 C CA -0.238 58.795 59.018 0.025 0.000 1.830 123 C CB 1.293 29.044 27.740 0.019 0.000 2.326 123 C HN 1.048 nan 8.230 nan 0.000 0.507 124 G N 0.838 109.661 108.800 0.038 0.000 3.271 124 G HA2 0.281 4.241 3.960 0.000 0.000 0.174 124 G HA3 0.281 4.241 3.960 0.000 0.000 0.174 124 G C 0.379 175.302 174.900 0.039 0.000 1.385 124 G CA 0.534 45.654 45.100 0.033 0.000 0.979 124 G HN 0.693 nan 8.290 nan 0.000 0.610 125 D N -0.965 119.448 120.400 0.022 0.000 2.290 125 D HA 0.024 4.664 4.640 0.000 0.000 0.224 125 D C 1.313 177.623 176.300 0.017 0.000 0.967 125 D CA 1.432 55.443 54.000 0.018 0.000 0.893 125 D CB 0.265 41.069 40.800 0.006 0.000 1.037 125 D HN 0.354 nan 8.370 nan 0.000 0.477 126 D N -1.500 118.904 120.400 0.006 0.000 2.540 126 D HA 0.180 4.820 4.640 0.000 0.000 0.229 126 D C -0.602 175.690 176.300 -0.013 0.000 1.250 126 D CA -0.232 53.766 54.000 -0.004 0.000 0.817 126 D CB 0.778 41.570 40.800 -0.015 0.000 1.060 126 D HN -0.082 nan 8.370 nan 0.000 0.508 127 T N 0.048 114.600 114.554 -0.004 0.000 2.876 127 T HA 0.511 4.861 4.350 0.000 0.000 0.289 127 T C -1.293 173.409 174.700 0.003 0.000 1.014 127 T CA -0.790 61.305 62.100 -0.009 0.000 0.986 127 T CB 2.080 70.943 68.868 -0.009 0.000 1.021 127 T HN 0.201 nan 8.240 nan 0.000 0.458 128 C N 4.444 123.745 119.300 0.002 0.000 2.432 128 C HA 0.730 5.190 4.460 0.000 0.000 0.334 128 C C -0.823 174.174 174.990 0.011 0.000 1.155 128 C CA -0.912 58.111 59.018 0.007 0.000 1.335 128 C CB -0.788 26.958 27.740 0.010 0.000 1.964 128 C HN 0.913 nan 8.230 nan 0.000 0.444 129 L N 7.703 128.932 121.223 0.009 0.000 2.265 129 L HA 0.694 5.034 4.340 0.000 0.000 0.288 129 L C -0.612 176.267 176.870 0.015 0.000 1.058 129 L CA 0.212 55.060 54.840 0.013 0.000 0.809 129 L CB 0.669 42.733 42.059 0.010 0.000 1.179 129 L HN 0.645 nan 8.230 nan 0.000 0.429 130 I N 6.574 127.160 120.570 0.026 0.000 2.328 130 I HA 0.309 4.479 4.170 0.000 0.000 0.287 130 I C -0.611 175.527 176.117 0.035 0.000 1.012 130 I CA -0.383 60.937 61.300 0.034 0.000 1.195 130 I CB 1.214 39.247 38.000 0.055 0.000 1.350 130 I HN 0.497 nan 8.210 nan 0.000 0.464 131 I N 6.401 126.988 120.570 0.029 0.000 2.312 131 I HA 0.221 4.391 4.170 0.000 0.000 0.291 131 I C -0.086 176.053 176.117 0.037 0.000 1.031 131 I CA 0.191 61.508 61.300 0.028 0.000 1.293 131 I CB 0.618 38.630 38.000 0.020 0.000 1.403 131 I HN 0.540 nan 8.210 nan 0.000 0.484 132 C N 5.015 124.338 119.300 0.038 0.000 2.399 132 C HA 0.376 4.836 4.460 0.000 0.000 0.348 132 C C 2.097 177.106 174.990 0.031 0.000 1.183 132 C CA -0.703 58.341 59.018 0.043 0.000 2.023 132 C CB 1.461 29.228 27.740 0.045 0.000 2.361 132 C HN 0.845 nan 8.230 nan 0.000 0.521 133 R N 0.563 121.082 120.500 0.031 0.000 2.096 133 R HA -0.100 4.240 4.340 0.000 0.000 0.240 133 R C 1.034 177.344 176.300 0.016 0.000 1.139 133 R CA 2.148 58.261 56.100 0.022 0.000 0.952 133 R CB -0.047 30.265 30.300 0.021 0.000 0.854 133 R HN 0.990 nan 8.270 nan 0.000 0.436 134 T N -5.959 108.603 114.554 0.014 0.000 2.787 134 T HA 0.334 4.685 4.350 0.000 0.000 0.297 134 T C -2.450 172.255 174.700 0.009 0.000 1.221 134 T CA -1.741 60.365 62.100 0.009 0.000 1.006 134 T CB 1.973 70.843 68.868 0.004 0.000 1.328 134 T HN -0.243 nan 8.240 nan 0.000 0.509 135 P HA -0.004 nan 4.420 nan 0.000 0.216 135 P C 1.403 178.704 177.300 0.002 0.000 1.150 135 P CA 1.024 64.128 63.100 0.006 0.000 0.837 135 P CB 0.113 31.816 31.700 0.005 0.000 0.786 136 K N -0.196 120.203 120.400 -0.002 0.000 2.057 136 K HA -0.154 4.166 4.320 0.000 0.000 0.206 136 K C 1.553 178.145 176.600 -0.013 0.000 1.050 136 K CA 1.456 57.738 56.287 -0.009 0.000 0.935 136 K CB -0.397 32.096 32.500 -0.011 0.000 0.715 136 K HN 0.006 nan 8.250 nan 0.000 0.439 137 D N 0.189 120.584 120.400 -0.008 0.000 2.178 137 D HA -0.098 4.542 4.640 0.000 0.000 0.202 137 D C 1.689 177.989 176.300 -0.001 0.000 0.974 137 D CA 0.997 54.991 54.000 -0.010 0.000 0.841 137 D CB 0.075 40.877 40.800 0.002 0.000 0.953 137 D HN 0.312 nan 8.370 nan 0.000 0.478 138 A N 1.033 123.859 122.820 0.010 0.000 1.898 138 A HA -0.188 4.132 4.320 0.000 0.000 0.216 138 A C 2.119 179.711 177.584 0.014 0.000 1.181 138 A CA 1.539 53.589 52.037 0.021 0.000 0.620 138 A CB -0.256 18.757 19.000 0.023 0.000 0.819 138 A HN 0.008 nan 8.150 nan 0.000 0.442 139 K N 0.431 120.832 120.400 0.002 0.000 2.057 139 K HA -0.076 4.244 4.320 0.000 0.000 0.207 139 K C 1.927 178.515 176.600 -0.019 0.000 1.049 139 K CA 1.790 58.075 56.287 -0.004 0.000 0.931 139 K CB -0.312 32.183 32.500 -0.009 0.000 0.714 139 K HN 0.459 nan 8.250 nan 0.000 0.440 140 K N -0.198 120.181 120.400 -0.036 0.000 2.032 140 K HA -0.115 4.205 4.320 0.000 0.000 0.209 140 K C 1.990 178.539 176.600 -0.085 0.000 1.048 140 K CA 1.657 57.901 56.287 -0.072 0.000 0.927 140 K CB -0.320 32.123 32.500 -0.095 0.000 0.712 140 K HN -0.022 nan 8.250 nan 0.000 0.441 141 V N 0.868 120.753 119.914 -0.050 0.000 2.343 141 V HA -0.244 3.876 4.120 0.000 0.000 0.247 141 V C 2.485 178.598 176.094 0.031 0.000 1.051 141 V CA 1.981 64.278 62.300 -0.005 0.000 1.036 141 V CB -0.325 31.550 31.823 0.088 0.000 0.654 141 V HN 0.401 nan 8.190 nan 0.000 0.451 142 S N 0.420 116.137 115.700 0.028 0.000 2.356 142 S HA -0.234 4.236 4.470 0.000 0.000 0.223 142 S C 1.947 176.553 174.600 0.009 0.000 1.032 142 S CA 1.965 60.188 58.200 0.038 0.000 1.005 142 S CB -0.434 62.788 63.200 0.037 0.000 0.867 142 S HN 0.655 nan 8.310 nan 0.000 0.449 143 N N 1.040 119.730 118.700 -0.016 0.000 2.084 143 N HA -0.071 4.669 4.740 0.000 0.000 0.190 143 N C 1.917 177.399 175.510 -0.046 0.000 1.030 143 N CA 1.042 54.072 53.050 -0.033 0.000 0.849 143 N CB -0.700 37.761 38.487 -0.043 0.000 1.012 143 N HN 0.418 nan 8.380 nan 0.000 0.423 144 Q N 0.854 120.616 119.800 -0.062 0.000 2.096 144 Q HA -0.031 4.309 4.340 0.000 0.000 0.204 144 Q C 2.285 178.280 176.000 -0.008 0.000 0.982 144 Q CA 0.962 56.723 55.803 -0.069 0.000 0.850 144 Q CB -0.361 28.276 28.738 -0.169 0.000 0.901 144 Q HN 0.417 nan 8.270 nan 0.000 0.422 145 L N -0.337 120.900 121.223 0.023 0.000 2.056 145 L HA -0.196 4.144 4.340 0.000 0.000 0.207 145 L C 2.226 179.030 176.870 -0.109 0.000 1.078 145 L CA 0.469 55.316 54.840 0.012 0.000 0.749 145 L CB -0.494 41.599 42.059 0.058 0.000 0.901 145 L HN 0.195 nan 8.230 nan 0.000 0.433 146 L N 0.033 121.188 121.223 -0.113 0.000 2.131 146 L HA -0.158 4.182 4.340 0.000 0.000 0.210 146 L C 2.851 179.634 176.870 -0.145 0.000 1.092 146 L CA 2.068 56.802 54.840 -0.177 0.000 0.759 146 L CB -1.325 40.680 42.059 -0.090 0.000 0.903 146 L HN 0.410 nan 8.230 nan 0.000 0.435 147 S N -1.982 113.664 115.700 -0.090 0.000 2.507 147 S HA -0.137 4.333 4.470 0.000 0.000 0.235 147 S C 1.793 176.352 174.600 -0.069 0.000 0.988 147 S CA 0.637 58.795 58.200 -0.069 0.000 0.944 147 S CB -0.321 62.848 63.200 -0.052 0.000 0.762 147 S HN 0.426 nan 8.310 nan 0.000 0.526 148 M N 0.347 119.896 119.600 -0.085 0.000 2.509 148 M HA 0.260 4.740 4.480 0.000 0.000 0.250 148 M C -0.027 176.212 176.300 -0.102 0.000 1.132 148 M CA -0.078 55.179 55.300 -0.070 0.000 1.080 148 M CB 0.035 32.609 32.600 -0.043 0.000 1.408 148 M HN 0.263 nan 8.290 nan 0.000 0.484 149 L N 0.000 121.125 121.223 -0.163 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.732 54.840 -0.180 0.000 0.813 149 L CB 0.000 41.889 42.059 -0.282 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502