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 2nnn_1_E DATA FIRST_RESID 8 DATA SEQUENCE RLDDQIGFIL RQANQRYAAL FANGIGNGLT PTQWAALVRL GETGPCPQNQ DATA SEQUENCE LGRLTAXDAA TIKGVVERLD KRGLIQRSAD PXDGRRLLVS LSPAGRAELE DATA SEQUENCE AGLAAAREIN RQALAPLSLQ EQETLRGLLA RLI 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.307 176.300 0.012 0.000 0.893 8 R CA 0.000 56.105 56.100 0.008 0.000 0.921 8 R CB 0.000 30.312 30.300 0.019 0.000 0.687 9 L N 0.318 121.525 121.223 -0.027 0.000 2.079 9 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 9 L C 1.315 178.252 176.870 0.112 0.000 1.081 9 L CA 3.096 57.890 54.840 -0.076 0.000 0.752 9 L CB -0.122 41.762 42.059 -0.292 0.000 0.896 9 L HN 0.932 nan 8.230 nan 0.000 0.433 10 D N -0.764 119.750 120.400 0.190 0.000 2.378 10 D HA -0.110 4.530 4.640 -0.000 0.000 0.227 10 D C 1.144 177.560 176.300 0.193 0.000 1.012 10 D CA 0.860 55.056 54.000 0.326 0.000 0.905 10 D CB -0.048 40.882 40.800 0.216 0.000 0.895 10 D HN 0.445 nan 8.370 nan 0.000 0.532 11 D N -0.077 120.404 120.400 0.135 0.000 2.389 11 D HA -0.008 4.632 4.640 -0.000 0.000 0.206 11 D C 0.441 176.794 176.300 0.089 0.000 1.055 11 D CA 0.225 54.277 54.000 0.087 0.000 0.856 11 D CB 0.267 41.099 40.800 0.054 0.000 0.957 11 D HN 0.183 nan 8.370 nan 0.000 0.509 12 Q N 1.083 120.958 119.800 0.125 0.000 2.297 12 Q HA 0.055 4.395 4.340 -0.000 0.000 0.267 12 Q C 1.217 177.287 176.000 0.117 0.000 1.006 12 Q CA -0.176 55.692 55.803 0.108 0.000 0.896 12 Q CB 2.097 30.899 28.738 0.107 0.000 1.186 12 Q HN 0.106 nan 8.270 nan 0.000 0.392 13 I N 3.228 123.841 120.570 0.071 0.000 2.335 13 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 13 I C 1.769 177.922 176.117 0.060 0.000 1.129 13 I CA 1.825 63.156 61.300 0.051 0.000 1.402 13 I CB -0.396 37.622 38.000 0.030 0.000 1.069 13 I HN 0.799 nan 8.210 nan 0.000 0.424 14 G N -0.433 108.416 108.800 0.083 0.000 2.402 14 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 14 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 14 G C 1.636 176.624 174.900 0.147 0.000 1.162 14 G CA 0.723 45.877 45.100 0.090 0.000 0.777 14 G HN 0.411 nan 8.290 nan 0.000 0.539 15 F N 1.684 121.636 119.950 0.003 0.000 2.102 15 F HA -0.001 4.526 4.527 0.000 0.000 0.298 15 F C 2.493 178.297 175.800 0.007 0.000 1.105 15 F CA 0.853 58.856 58.000 0.005 0.000 1.239 15 F CB -0.477 38.526 39.000 0.005 0.000 0.991 15 F HN 0.105 nan 8.300 nan 0.000 0.474 16 I N -0.218 120.306 120.570 -0.077 0.000 2.163 16 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 16 I C 2.548 178.590 176.117 -0.125 0.000 1.085 16 I CA 1.384 62.578 61.300 -0.177 0.000 1.347 16 I CB -0.640 37.322 38.000 -0.063 0.000 1.044 16 I HN 0.160 nan 8.210 nan 0.000 0.408 17 L N 0.263 121.458 121.223 -0.047 0.000 2.046 17 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 17 L C 2.813 179.663 176.870 -0.033 0.000 1.077 17 L CA 1.405 56.226 54.840 -0.031 0.000 0.747 17 L CB -0.451 41.605 42.059 -0.006 0.000 0.896 17 L HN 0.239 nan 8.230 nan 0.000 0.432 18 R N -0.245 120.243 120.500 -0.020 0.000 2.081 18 R HA -0.191 4.148 4.340 -0.000 0.000 0.235 18 R C 2.222 178.497 176.300 -0.041 0.000 1.131 18 R CA 1.484 57.583 56.100 -0.003 0.000 0.960 18 R CB -0.101 30.235 30.300 0.060 0.000 0.856 18 R HN 0.424 nan 8.270 nan 0.000 0.436 19 Q N -0.132 119.588 119.800 -0.134 0.000 2.046 19 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 19 Q C 2.246 178.199 176.000 -0.079 0.000 0.975 19 Q CA 1.605 57.313 55.803 -0.160 0.000 0.836 19 Q CB -0.161 28.375 28.738 -0.337 0.000 0.896 19 Q HN 0.476 nan 8.270 nan 0.000 0.428 20 A N 1.440 124.218 122.820 -0.071 0.000 1.948 20 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 20 A C 1.836 179.439 177.584 0.033 0.000 1.177 20 A CA 1.669 53.695 52.037 -0.018 0.000 0.636 20 A CB -0.762 18.222 19.000 -0.026 0.000 0.815 20 A HN 0.393 nan 8.150 nan 0.000 0.449 21 N N -0.901 117.809 118.700 0.017 0.000 2.188 21 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 21 N C 1.979 177.542 175.510 0.090 0.000 1.018 21 N CA 1.396 54.476 53.050 0.050 0.000 0.858 21 N CB -0.092 38.403 38.487 0.013 0.000 0.989 21 N HN 0.669 nan 8.380 nan 0.000 0.426 22 Q N 0.345 120.173 119.800 0.047 0.000 2.119 22 Q HA -0.114 4.225 4.340 -0.000 0.000 0.201 22 Q C 2.136 178.165 176.000 0.047 0.000 0.972 22 Q CA 0.909 56.738 55.803 0.043 0.000 0.847 22 Q CB -0.056 28.695 28.738 0.020 0.000 0.903 22 Q HN 0.292 nan 8.270 nan 0.000 0.433 23 R N -0.082 120.445 120.500 0.044 0.000 2.073 23 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 23 R C 2.141 178.477 176.300 0.060 0.000 1.134 23 R CA 1.349 57.471 56.100 0.038 0.000 0.952 23 R CB -0.351 29.966 30.300 0.027 0.000 0.850 23 R HN 0.272 nan 8.270 nan 0.000 0.433 24 Y N 0.774 121.081 120.300 0.011 0.000 2.128 24 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 24 Y C 2.166 178.106 175.900 0.068 0.000 1.154 24 Y CA 1.870 59.992 58.100 0.036 0.000 1.149 24 Y CB -0.512 37.962 38.460 0.023 0.000 0.976 24 Y HN 0.227 nan 8.280 nan 0.000 0.505 25 A N 0.362 123.267 122.820 0.141 0.000 1.986 25 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 25 A C 2.362 179.954 177.584 0.014 0.000 1.171 25 A CA 2.093 54.178 52.037 0.079 0.000 0.640 25 A CB -1.443 17.611 19.000 0.089 0.000 0.811 25 A HN 0.642 nan 8.150 nan 0.000 0.451 26 A N -0.510 122.303 122.820 -0.013 0.000 1.898 26 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 26 A C 2.115 179.654 177.584 -0.074 0.000 1.183 26 A CA 1.173 53.193 52.037 -0.028 0.000 0.622 26 A CB -0.510 18.480 19.000 -0.018 0.000 0.824 26 A HN 0.443 nan 8.150 nan 0.000 0.444 27 L N -2.037 119.111 121.223 -0.125 0.000 2.046 27 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 27 L C 2.452 179.176 176.870 -0.243 0.000 1.077 27 L CA 1.561 56.292 54.840 -0.182 0.000 0.747 27 L CB -0.543 41.394 42.059 -0.204 0.000 0.896 27 L HN 0.471 nan 8.230 nan 0.000 0.432 28 F N 0.660 120.337 119.950 -0.454 0.000 2.084 28 F HA -0.198 4.329 4.527 -0.000 0.000 0.296 28 F C 2.522 178.180 175.800 -0.237 0.000 1.111 28 F CA 1.322 59.077 58.000 -0.407 0.000 1.224 28 F CB -0.278 38.459 39.000 -0.439 0.000 0.991 28 F HN -0.013 nan 8.300 nan 0.000 0.471 29 A N 0.150 123.003 122.820 0.054 0.000 1.940 29 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 29 A C 2.033 179.561 177.584 -0.094 0.000 1.176 29 A CA 2.096 54.138 52.037 0.008 0.000 0.631 29 A CB -0.967 18.053 19.000 0.033 0.000 0.814 29 A HN 0.591 nan 8.150 nan 0.000 0.446 30 N N -1.062 117.565 118.700 -0.122 0.000 2.416 30 N HA -0.044 4.696 4.740 -0.000 0.000 0.177 30 N C 1.537 176.939 175.510 -0.180 0.000 1.036 30 N CA 1.014 53.988 53.050 -0.127 0.000 0.901 30 N CB 0.067 38.494 38.487 -0.101 0.000 0.976 30 N HN 0.513 nan 8.380 nan 0.000 0.444 31 G N 0.108 108.745 108.800 -0.273 0.000 2.944 31 G HA2 0.025 3.985 3.960 -0.000 0.000 0.220 31 G HA3 0.025 3.985 3.960 -0.000 0.000 0.220 31 G C 1.338 175.981 174.900 -0.428 0.000 1.100 31 G CA -0.190 44.723 45.100 -0.311 0.000 0.780 31 G HN 0.063 nan 8.290 nan 0.000 0.539 32 I N 1.114 121.322 120.570 -0.602 0.000 2.286 32 I HA 0.176 4.346 4.170 -0.000 0.000 0.245 32 I C 2.306 178.170 176.117 -0.421 0.000 1.104 32 I CA 1.779 62.637 61.300 -0.737 0.000 1.397 32 I CB 0.060 37.363 38.000 -1.162 0.000 1.072 32 I HN 0.312 nan 8.210 nan 0.000 0.417 33 G N 0.403 109.035 108.800 -0.281 0.000 2.267 33 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.257 33 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.257 33 G C 0.818 175.650 174.900 -0.114 0.000 0.998 33 G CA 0.746 45.744 45.100 -0.170 0.000 0.620 33 G HN 0.592 nan 8.290 nan 0.000 0.529 34 N N 0.487 119.117 118.700 -0.117 0.000 2.236 34 N HA 0.426 5.166 4.740 -0.000 0.000 0.196 34 N C 1.664 177.178 175.510 0.008 0.000 1.114 34 N CA 1.028 54.058 53.050 -0.034 0.000 0.859 34 N CB 0.047 38.537 38.487 0.005 0.000 0.982 34 N HN 1.649 nan 8.380 nan 0.000 0.493 35 G N -0.096 108.700 108.800 -0.006 0.000 2.184 35 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 35 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 35 G C -0.296 174.653 174.900 0.081 0.000 0.975 35 G CA 0.458 45.576 45.100 0.030 0.000 0.642 35 G HN 0.358 nan 8.290 nan 0.000 0.536 36 L N 1.830 123.129 121.223 0.126 0.000 2.371 36 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 36 L C 1.548 178.591 176.870 0.288 0.000 1.124 36 L CA -0.186 54.782 54.840 0.213 0.000 0.816 36 L CB 0.963 43.211 42.059 0.315 0.000 1.129 36 L HN 0.352 nan 8.230 nan 0.000 0.448 37 T N -0.767 113.914 114.554 0.211 0.000 2.813 37 T HA 0.168 4.518 4.350 -0.000 0.000 0.297 37 T C -1.880 172.856 174.700 0.061 0.000 1.036 37 T CA -1.566 60.622 62.100 0.147 0.000 1.044 37 T CB 0.858 69.767 68.868 0.067 0.000 0.993 37 T HN 0.362 nan 8.240 nan 0.000 0.535 38 P HA -0.143 nan 4.420 nan 0.000 0.217 38 P C 1.741 178.969 177.300 -0.120 0.000 1.151 38 P CA 1.637 64.355 63.100 -0.635 0.000 0.849 38 P CB -0.253 31.129 31.700 -0.530 0.000 0.787 39 T N -4.624 109.907 114.554 -0.038 0.000 3.035 39 T HA -0.004 4.346 4.350 -0.000 0.000 0.259 39 T C 1.847 176.576 174.700 0.049 0.000 1.078 39 T CA 0.508 62.611 62.100 0.006 0.000 1.132 39 T CB -0.709 68.155 68.868 -0.007 0.000 0.900 39 T HN 0.136 nan 8.240 nan 0.000 0.480 40 Q N -0.338 119.518 119.800 0.094 0.000 2.079 40 Q HA 0.003 4.343 4.340 -0.000 0.000 0.200 40 Q C 1.963 178.071 176.000 0.181 0.000 0.974 40 Q CA 1.289 57.164 55.803 0.120 0.000 0.840 40 Q CB -0.221 28.603 28.738 0.143 0.000 0.898 40 Q HN 0.704 nan 8.270 nan 0.000 0.430 41 W N 1.079 122.425 121.300 0.077 0.000 2.333 41 W HA -0.267 4.393 4.660 -0.000 0.000 0.316 41 W C 2.047 178.612 176.519 0.076 0.000 1.215 41 W CA 1.608 59.032 57.345 0.133 0.000 1.278 41 W CB -0.204 29.442 29.460 0.310 0.000 1.154 41 W HN 0.198 nan 8.180 nan 0.000 0.486 42 A N 1.203 124.037 122.820 0.024 0.000 1.873 42 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 42 A C 2.153 179.650 177.584 -0.146 0.000 1.193 42 A CA 3.201 55.181 52.037 -0.094 0.000 0.629 42 A CB -1.518 17.474 19.000 -0.014 0.000 0.826 42 A HN 0.407 nan 8.150 nan 0.000 0.447 43 A N -0.915 121.854 122.820 -0.084 0.000 1.902 43 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 43 A C 2.178 179.688 177.584 -0.123 0.000 1.181 43 A CA 1.788 53.778 52.037 -0.079 0.000 0.623 43 A CB -0.658 18.321 19.000 -0.035 0.000 0.818 43 A HN 0.640 nan 8.150 nan 0.000 0.443 44 L N -0.102 121.026 121.223 -0.158 0.000 2.012 44 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 44 L C 2.487 179.159 176.870 -0.330 0.000 1.073 44 L CA 1.992 56.705 54.840 -0.212 0.000 0.748 44 L CB -0.435 41.506 42.059 -0.196 0.000 0.891 44 L HN 0.196 nan 8.230 nan 0.000 0.431 45 V N -0.426 119.167 119.914 -0.535 0.000 2.233 45 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 45 V C 2.722 178.665 176.094 -0.252 0.000 1.050 45 V CA 2.060 64.063 62.300 -0.495 0.000 1.010 45 V CB -0.783 30.677 31.823 -0.604 0.000 0.637 45 V HN 0.468 nan 8.190 nan 0.000 0.444 46 R N 0.313 120.696 120.500 -0.195 0.000 2.113 46 R HA -0.171 4.169 4.340 -0.000 0.000 0.244 46 R C 2.079 178.320 176.300 -0.097 0.000 1.142 46 R CA 1.870 57.900 56.100 -0.117 0.000 0.953 46 R CB -0.961 29.285 30.300 -0.090 0.000 0.860 46 R HN 0.510 nan 8.270 nan 0.000 0.438 47 L N -0.729 120.433 121.223 -0.102 0.000 2.265 47 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 47 L C 2.270 179.095 176.870 -0.074 0.000 1.117 47 L CA 1.284 56.078 54.840 -0.077 0.000 0.782 47 L CB -0.621 41.396 42.059 -0.070 0.000 0.914 47 L HN 0.503 nan 8.230 nan 0.000 0.441 48 G N -0.545 108.196 108.800 -0.099 0.000 2.394 48 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 48 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 48 G C 1.407 176.270 174.900 -0.060 0.000 1.165 48 G CA 0.321 45.372 45.100 -0.081 0.000 0.784 48 G HN 0.400 nan 8.290 nan 0.000 0.535 49 E N 0.128 120.289 120.200 -0.065 0.000 2.028 49 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 49 E C 2.840 179.418 176.600 -0.036 0.000 0.988 49 E CA 1.626 57.999 56.400 -0.046 0.000 0.799 49 E CB -0.302 29.370 29.700 -0.047 0.000 0.755 49 E HN 0.556 nan 8.360 nan 0.000 0.447 50 T N -1.689 112.842 114.554 -0.040 0.000 3.067 50 T HA 0.229 4.579 4.350 -0.000 0.000 0.261 50 T C 1.244 175.928 174.700 -0.027 0.000 1.110 50 T CA 0.415 62.497 62.100 -0.031 0.000 1.113 50 T CB -0.100 68.749 68.868 -0.032 0.000 0.917 50 T HN 0.339 nan 8.240 nan 0.000 0.499 51 G N 2.566 111.347 108.800 -0.030 0.000 2.601 51 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.261 51 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.261 51 G C -2.595 172.291 174.900 -0.023 0.000 1.289 51 G CA -0.421 44.664 45.100 -0.025 0.000 0.920 51 G HN 0.557 nan 8.290 nan 0.000 0.571 52 P HA 0.347 nan 4.420 nan 0.000 0.258 52 P C -0.064 177.226 177.300 -0.016 0.000 1.172 52 P CA 0.630 63.721 63.100 -0.016 0.000 0.762 52 P CB 0.487 32.180 31.700 -0.012 0.000 0.764 53 C N 5.974 125.264 119.300 -0.017 0.000 2.880 53 C HA 0.505 4.965 4.460 -0.000 0.000 0.320 53 C C -2.707 172.274 174.990 -0.015 0.000 1.176 53 C CA -2.175 56.833 59.018 -0.017 0.000 1.390 53 C CB 1.725 29.453 27.740 -0.022 0.000 1.846 53 C HN 0.384 nan 8.230 nan 0.000 0.478 54 P HA 0.078 nan 4.420 nan 0.000 0.265 54 P C 0.321 177.613 177.300 -0.012 0.000 1.193 54 P CA 0.588 63.682 63.100 -0.011 0.000 0.765 54 P CB 0.458 32.152 31.700 -0.010 0.000 0.823 55 Q N 3.078 122.872 119.800 -0.011 0.000 2.096 55 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 55 Q C 0.988 176.981 176.000 -0.011 0.000 0.982 55 Q CA 2.029 57.825 55.803 -0.011 0.000 0.850 55 Q CB -0.212 28.522 28.738 -0.008 0.000 0.901 55 Q HN 0.405 nan 8.270 nan 0.000 0.422 56 N N 0.106 118.800 118.700 -0.010 0.000 2.188 56 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 56 N C 1.474 176.978 175.510 -0.011 0.000 1.018 56 N CA 1.279 54.324 53.050 -0.009 0.000 0.858 56 N CB -0.116 38.366 38.487 -0.008 0.000 0.989 56 N HN 0.291 nan 8.380 nan 0.000 0.426 57 Q N -0.131 119.661 119.800 -0.012 0.000 2.172 57 Q HA 0.032 4.371 4.340 -0.000 0.000 0.200 57 Q C 1.819 177.808 176.000 -0.018 0.000 0.964 57 Q CA 0.476 56.271 55.803 -0.014 0.000 0.855 57 Q CB -0.017 28.712 28.738 -0.014 0.000 0.918 57 Q HN 0.298 nan 8.270 nan 0.000 0.444 58 L N -0.177 121.034 121.223 -0.019 0.000 2.042 58 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 58 L C 1.955 178.811 176.870 -0.024 0.000 1.076 58 L CA 2.449 57.275 54.840 -0.025 0.000 0.749 58 L CB -1.004 41.039 42.059 -0.026 0.000 0.893 58 L HN 0.227 nan 8.230 nan 0.000 0.432 59 G N -0.787 108.002 108.800 -0.019 0.000 2.418 59 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 59 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 59 G C 1.728 176.618 174.900 -0.017 0.000 1.158 59 G CA 0.793 45.883 45.100 -0.017 0.000 0.771 59 G HN 0.435 nan 8.290 nan 0.000 0.545 60 R N -0.343 120.148 120.500 -0.016 0.000 2.115 60 R HA 0.135 4.475 4.340 -0.000 0.000 0.230 60 R C 2.457 178.747 176.300 -0.018 0.000 1.111 60 R CA 0.599 56.690 56.100 -0.015 0.000 0.976 60 R CB -0.316 29.976 30.300 -0.013 0.000 0.870 60 R HN 0.323 nan 8.270 nan 0.000 0.445 61 L N 0.042 121.253 121.223 -0.021 0.000 2.313 61 L HA -0.031 4.309 4.340 -0.000 0.000 0.214 61 L C 1.673 178.527 176.870 -0.027 0.000 1.119 61 L CA 1.039 55.865 54.840 -0.023 0.000 0.809 61 L CB 0.014 42.058 42.059 -0.026 0.000 0.933 61 L HN 0.255 nan 8.230 nan 0.000 0.449 62 T N -3.109 111.429 114.554 -0.028 0.000 3.176 62 T HA 0.639 4.989 4.350 -0.000 0.000 0.263 62 T C 0.713 175.397 174.700 -0.026 0.000 1.021 62 T CA 0.103 62.185 62.100 -0.030 0.000 0.905 62 T CB 0.124 68.972 68.868 -0.034 0.000 1.057 62 T HN 0.274 nan 8.240 nan 0.000 0.558 66 A N 0.197 123.014 122.820 -0.005 0.000 1.917 66 A HA 0.142 4.462 4.320 -0.000 0.000 0.219 66 A C 2.152 179.734 177.584 -0.003 0.000 1.182 66 A CA 3.320 55.354 52.037 -0.004 0.000 0.633 66 A CB -1.295 17.702 19.000 -0.004 0.000 0.819 66 A HN 0.948 nan 8.150 nan 0.000 0.448 67 A N -1.244 121.575 122.820 -0.002 0.000 1.874 67 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 67 A C 2.298 179.883 177.584 0.000 0.000 1.189 67 A CA 2.066 54.103 52.037 -0.000 0.000 0.615 67 A CB -1.221 17.779 19.000 0.000 0.000 0.830 67 A HN 0.435 nan 8.150 nan 0.000 0.443 68 T N 0.353 114.907 114.554 -0.000 0.000 2.720 68 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 68 T C 1.793 176.493 174.700 0.000 0.000 1.037 68 T CA 1.362 63.462 62.100 0.000 0.000 1.144 68 T CB -0.232 68.634 68.868 -0.002 0.000 0.864 68 T HN 0.284 nan 8.240 nan 0.000 0.444 69 I N 1.078 121.646 120.570 -0.003 0.000 2.353 69 I HA -0.030 4.140 4.170 -0.000 0.000 0.248 69 I C 2.374 178.490 176.117 -0.001 0.000 1.119 69 I CA 1.261 62.559 61.300 -0.004 0.000 1.417 69 I CB -0.585 37.410 38.000 -0.008 0.000 1.078 69 I HN 0.214 nan 8.210 nan 0.000 0.421 70 K N 0.608 121.008 120.400 -0.001 0.000 2.063 70 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 70 K C 2.010 178.613 176.600 0.004 0.000 1.048 70 K CA 1.684 57.971 56.287 0.001 0.000 0.928 70 K CB -0.363 32.137 32.500 0.001 0.000 0.713 70 K HN 0.406 nan 8.250 nan 0.000 0.442 71 G N 0.920 109.723 108.800 0.005 0.000 2.459 71 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 71 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 71 G C 1.533 176.440 174.900 0.012 0.000 1.183 71 G CA 1.513 46.618 45.100 0.009 0.000 0.776 71 G HN 0.332 nan 8.290 nan 0.000 0.552 72 V N -1.012 118.909 119.914 0.012 0.000 2.358 72 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 72 V C 2.721 178.825 176.094 0.017 0.000 1.047 72 V CA 1.756 64.067 62.300 0.018 0.000 1.035 72 V CB -0.881 30.953 31.823 0.017 0.000 0.658 72 V HN 0.146 nan 8.190 nan 0.000 0.452 73 V N 0.829 120.748 119.914 0.009 0.000 2.392 73 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 73 V C 2.813 178.913 176.094 0.010 0.000 1.059 73 V CA 2.586 64.890 62.300 0.006 0.000 1.051 73 V CB -0.856 30.967 31.823 0.000 0.000 0.658 73 V HN 0.640 nan 8.190 nan 0.000 0.455 74 E N -0.406 119.800 120.200 0.011 0.000 2.106 74 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 74 E C 2.495 179.106 176.600 0.017 0.000 0.984 74 E CA 0.945 57.352 56.400 0.012 0.000 0.806 74 E CB -0.137 29.569 29.700 0.010 0.000 0.750 74 E HN 0.517 nan 8.360 nan 0.000 0.458 75 R N 0.124 120.637 120.500 0.021 0.000 2.115 75 R HA -0.073 4.266 4.340 -0.000 0.000 0.226 75 R C 2.140 178.461 176.300 0.034 0.000 1.100 75 R CA 0.517 56.634 56.100 0.028 0.000 0.980 75 R CB -0.036 30.284 30.300 0.033 0.000 0.875 75 R HN 0.106 nan 8.270 nan 0.000 0.445 76 L N 1.041 122.284 121.223 0.033 0.000 2.083 76 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 76 L C 1.878 178.764 176.870 0.027 0.000 1.083 76 L CA 1.767 56.628 54.840 0.035 0.000 0.752 76 L CB -1.077 40.999 42.059 0.028 0.000 0.899 76 L HN 0.121 nan 8.230 nan 0.000 0.433 77 D N -0.157 120.255 120.400 0.020 0.000 2.097 77 D HA -0.216 4.423 4.640 -0.000 0.000 0.197 77 D C 2.236 178.546 176.300 0.017 0.000 0.984 77 D CA 1.041 55.050 54.000 0.016 0.000 0.826 77 D CB 0.150 40.957 40.800 0.011 0.000 0.973 77 D HN 0.115 nan 8.370 nan 0.000 0.460 78 K N -0.157 120.254 120.400 0.019 0.000 2.218 78 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 78 K C 1.747 178.360 176.600 0.021 0.000 1.046 78 K CA 1.024 57.322 56.287 0.019 0.000 0.933 78 K CB 0.097 32.609 32.500 0.020 0.000 0.728 78 K HN 0.047 nan 8.250 nan 0.000 0.454 79 R N -1.194 119.322 120.500 0.026 0.000 2.317 79 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 79 R C 0.597 176.913 176.300 0.027 0.000 0.914 79 R CA 0.508 56.626 56.100 0.030 0.000 1.060 79 R CB 0.640 30.965 30.300 0.041 0.000 1.015 79 R HN 0.363 nan 8.270 nan 0.000 0.498 80 G N 1.330 110.144 108.800 0.022 0.000 2.198 80 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 80 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 80 G C 0.402 175.314 174.900 0.020 0.000 1.042 80 G CA 0.043 45.155 45.100 0.019 0.000 0.791 80 G HN 0.312 nan 8.290 nan 0.000 0.502 81 L N -1.188 120.048 121.223 0.022 0.000 2.609 81 L HA 0.416 4.756 4.340 -0.000 0.000 0.230 81 L C 1.292 178.169 176.870 0.012 0.000 1.087 81 L CA 0.196 55.049 54.840 0.023 0.000 0.874 81 L CB 0.021 42.102 42.059 0.036 0.000 1.114 81 L HN 0.490 nan 8.230 nan 0.000 0.488 82 I N -2.405 118.170 120.570 0.009 0.000 3.067 82 I HA 0.576 4.746 4.170 -0.000 0.000 0.312 82 I C -0.547 175.571 176.117 0.002 0.000 1.073 82 I CA -0.565 60.736 61.300 0.002 0.000 1.016 82 I CB 1.685 39.685 38.000 -0.001 0.000 1.227 82 I HN 0.017 nan 8.210 nan 0.000 0.456 83 Q N 1.991 121.790 119.800 -0.002 0.000 2.418 83 Q HA 0.659 4.998 4.340 -0.000 0.000 0.282 83 Q C -1.688 174.310 176.000 -0.003 0.000 1.044 83 Q CA -1.077 54.725 55.803 -0.001 0.000 0.813 83 Q CB 2.299 31.037 28.738 -0.001 0.000 1.428 83 Q HN 0.784 nan 8.270 nan 0.000 0.402 84 R N 0.790 121.289 120.500 -0.002 0.000 2.637 84 R HA 0.725 5.064 4.340 -0.000 0.000 0.291 84 R C -1.101 175.197 176.300 -0.003 0.000 0.963 84 R CA -0.473 55.625 56.100 -0.003 0.000 0.901 84 R CB 2.243 32.542 30.300 -0.002 0.000 1.160 84 R HN 0.907 nan 8.270 nan 0.000 0.457 85 S N 0.262 115.960 115.700 -0.004 0.000 2.579 85 S HA 0.655 5.124 4.470 -0.000 0.000 0.272 85 S C -0.684 173.914 174.600 -0.004 0.000 1.141 85 S CA -1.166 57.032 58.200 -0.003 0.000 0.843 85 S CB 1.751 64.949 63.200 -0.003 0.000 1.122 85 S HN 0.694 nan 8.310 nan 0.000 0.468 86 A N 1.258 124.076 122.820 -0.003 0.000 2.511 86 A HA 0.358 4.678 4.320 -0.000 0.000 0.242 86 A C 0.236 177.817 177.584 -0.004 0.000 1.069 86 A CA 0.016 52.051 52.037 -0.003 0.000 0.763 86 A CB -0.365 18.633 19.000 -0.002 0.000 1.001 86 A HN 0.801 nan 8.150 nan 0.000 0.498 87 D N 2.806 123.203 120.400 -0.004 0.000 2.401 87 D HA 0.319 4.959 4.640 -0.000 0.000 0.254 87 D C -2.056 174.242 176.300 -0.004 0.000 1.192 87 D CA -0.945 53.052 54.000 -0.005 0.000 0.885 87 D CB 0.695 41.492 40.800 -0.005 0.000 1.147 87 D HN 0.271 nan 8.370 nan 0.000 0.478 91 G N 1.443 110.241 108.800 -0.003 0.000 2.559 91 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 91 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 91 G C 1.432 176.331 174.900 -0.002 0.000 1.126 91 G CA 0.355 45.453 45.100 -0.002 0.000 0.778 91 G HN 0.369 nan 8.290 nan 0.000 0.543 92 R N 0.288 120.787 120.500 -0.002 0.000 2.081 92 R HA -0.010 4.329 4.340 -0.000 0.000 0.235 92 R C 1.419 177.717 176.300 -0.003 0.000 1.131 92 R CA 0.915 57.013 56.100 -0.002 0.000 0.960 92 R CB -0.226 30.073 30.300 -0.002 0.000 0.856 92 R HN 0.442 nan 8.270 nan 0.000 0.436 93 R N 1.057 121.555 120.500 -0.003 0.000 2.540 93 R HA 0.389 4.729 4.340 -0.000 0.000 0.287 93 R C -0.790 175.508 176.300 -0.004 0.000 0.980 93 R CA -0.578 55.520 56.100 -0.004 0.000 0.966 93 R CB 0.911 31.209 30.300 -0.004 0.000 1.106 93 R HN -0.074 nan 8.270 nan 0.000 0.480 94 L N 2.676 123.896 121.223 -0.004 0.000 2.322 94 L HA 0.407 4.747 4.340 -0.000 0.000 0.279 94 L C -0.660 176.207 176.870 -0.005 0.000 1.036 94 L CA -1.333 53.505 54.840 -0.004 0.000 0.807 94 L CB 1.430 43.487 42.059 -0.003 0.000 1.226 94 L HN 0.423 nan 8.230 nan 0.000 0.433 95 L N 2.955 124.174 121.223 -0.006 0.000 2.325 95 L HA 0.505 4.844 4.340 -0.000 0.000 0.278 95 L C -0.142 176.723 176.870 -0.009 0.000 1.023 95 L CA -0.441 54.394 54.840 -0.008 0.000 0.811 95 L CB 1.995 44.049 42.059 -0.008 0.000 1.249 95 L HN 0.177 nan 8.230 nan 0.000 0.431 96 V N 2.463 122.371 119.914 -0.011 0.000 2.439 96 V HA 0.755 4.875 4.120 -0.000 0.000 0.282 96 V C 0.209 176.294 176.094 -0.015 0.000 1.039 96 V CA -0.251 62.042 62.300 -0.012 0.000 0.913 96 V CB 1.319 33.134 31.823 -0.012 0.000 0.983 96 V HN 0.965 nan 8.190 nan 0.000 0.460 97 S N 5.103 120.794 115.700 -0.014 0.000 2.720 97 S HA 0.737 5.207 4.470 -0.000 0.000 0.287 97 S C -1.079 173.510 174.600 -0.017 0.000 1.168 97 S CA -0.909 57.280 58.200 -0.018 0.000 0.832 97 S CB 1.383 64.574 63.200 -0.015 0.000 1.166 97 S HN 0.268 nan 8.310 nan 0.000 0.493 98 L N 3.010 124.221 121.223 -0.020 0.000 2.456 98 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 98 L C 1.100 177.966 176.870 -0.008 0.000 1.189 98 L CA 0.444 55.274 54.840 -0.016 0.000 0.846 98 L CB 0.651 42.697 42.059 -0.022 0.000 1.111 98 L HN 1.003 nan 8.230 nan 0.000 0.475 99 S N 3.983 119.682 115.700 -0.002 0.000 2.617 99 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 99 S C -1.696 172.907 174.600 0.004 0.000 1.292 99 S CA -1.041 57.160 58.200 0.002 0.000 1.010 99 S CB 0.806 64.009 63.200 0.006 0.000 0.944 99 S HN 0.563 nan 8.310 nan 0.000 0.536 100 P HA -0.186 nan 4.420 nan 0.000 0.216 100 P C 1.496 178.803 177.300 0.013 0.000 1.150 100 P CA 2.001 65.105 63.100 0.007 0.000 0.843 100 P CB -0.382 31.322 31.700 0.007 0.000 0.787 101 A N 0.295 123.124 122.820 0.015 0.000 1.908 101 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 101 A C 2.637 180.238 177.584 0.028 0.000 1.181 101 A CA 2.183 54.233 52.037 0.021 0.000 0.627 101 A CB -1.898 17.114 19.000 0.021 0.000 0.818 101 A HN 0.309 nan 8.150 nan 0.000 0.445 102 G N -0.700 108.113 108.800 0.023 0.000 2.422 102 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 102 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 102 G C 1.693 176.603 174.900 0.017 0.000 1.146 102 G CA 1.172 46.286 45.100 0.023 0.000 0.769 102 G HN 0.532 nan 8.290 nan 0.000 0.547 103 R N 0.885 121.390 120.500 0.009 0.000 2.096 103 R HA 0.090 4.430 4.340 -0.000 0.000 0.235 103 R C 2.725 179.040 176.300 0.023 0.000 1.127 103 R CA 1.750 57.854 56.100 0.006 0.000 0.968 103 R CB -0.569 29.732 30.300 0.003 0.000 0.861 103 R HN 0.254 nan 8.270 nan 0.000 0.440 104 A N 0.004 122.843 122.820 0.031 0.000 1.897 104 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 104 A C 2.062 179.684 177.584 0.063 0.000 1.181 104 A CA 1.514 53.575 52.037 0.040 0.000 0.620 104 A CB -0.526 18.493 19.000 0.032 0.000 0.821 104 A HN 0.528 nan 8.150 nan 0.000 0.443 105 E N -0.718 119.528 120.200 0.077 0.000 2.204 105 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 105 E C 1.802 178.526 176.600 0.207 0.000 0.989 105 E CA 0.987 57.461 56.400 0.124 0.000 0.824 105 E CB -0.133 29.643 29.700 0.126 0.000 0.756 105 E HN 0.455 nan 8.360 nan 0.000 0.477 106 L N 1.200 122.511 121.223 0.146 0.000 2.005 106 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 106 L C 1.936 178.925 176.870 0.197 0.000 1.072 106 L CA 1.849 56.770 54.840 0.134 0.000 0.744 106 L CB -0.413 41.624 42.059 -0.037 0.000 0.895 106 L HN 0.065 nan 8.230 nan 0.000 0.433 107 E N 0.009 120.278 120.200 0.114 0.000 2.072 107 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 107 E C 2.160 178.825 176.600 0.108 0.000 0.985 107 E CA 1.274 57.733 56.400 0.098 0.000 0.801 107 E CB -0.428 29.307 29.700 0.057 0.000 0.750 107 E HN 0.616 nan 8.360 nan 0.000 0.452 108 A N 0.890 123.770 122.820 0.101 0.000 1.972 108 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 108 A C 2.312 179.936 177.584 0.067 0.000 1.169 108 A CA 1.770 53.850 52.037 0.070 0.000 0.635 108 A CB -0.601 18.431 19.000 0.054 0.000 0.810 108 A HN 0.308 nan 8.150 nan 0.000 0.446 109 G N -1.254 107.634 108.800 0.148 0.000 3.088 109 G HA2 0.249 4.209 3.960 -0.000 0.000 0.217 109 G HA3 0.249 4.209 3.960 -0.000 0.000 0.217 109 G C 1.300 176.239 174.900 0.065 0.000 1.159 109 G CA 0.193 45.309 45.100 0.028 0.000 0.760 109 G HN 0.375 nan 8.290 nan 0.000 0.550 110 L N 0.685 122.069 121.223 0.268 0.000 2.017 110 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 110 L C 3.336 180.274 176.870 0.114 0.000 1.073 110 L CA 1.307 56.314 54.840 0.277 0.000 0.745 110 L CB -0.371 41.813 42.059 0.208 0.000 0.894 110 L HN 0.297 nan 8.230 nan 0.000 0.432 111 A N 0.009 122.858 122.820 0.047 0.000 1.908 111 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 111 A C 2.527 180.079 177.584 -0.052 0.000 1.181 111 A CA 1.922 53.961 52.037 0.002 0.000 0.627 111 A CB -0.761 18.235 19.000 -0.007 0.000 0.818 111 A HN 0.432 nan 8.150 nan 0.000 0.445 112 A N -0.200 122.547 122.820 -0.121 0.000 1.877 112 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 112 A C 2.537 179.960 177.584 -0.268 0.000 1.186 112 A CA 2.321 54.223 52.037 -0.225 0.000 0.620 112 A CB -1.099 17.703 19.000 -0.329 0.000 0.822 112 A HN 1.113 nan 8.150 nan 0.000 0.443 113 A N -0.758 121.891 122.820 -0.283 0.000 1.898 113 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 113 A C 2.252 179.849 177.584 0.023 0.000 1.181 113 A CA 1.615 53.546 52.037 -0.177 0.000 0.620 113 A CB -0.483 18.496 19.000 -0.035 0.000 0.819 113 A HN 0.519 nan 8.150 nan 0.000 0.442 114 R N -0.681 119.848 120.500 0.047 0.000 2.105 114 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 114 R C 2.171 178.486 176.300 0.024 0.000 1.135 114 R CA 1.779 57.916 56.100 0.061 0.000 0.967 114 R CB -0.124 30.210 30.300 0.058 0.000 0.861 114 R HN 0.596 nan 8.270 nan 0.000 0.442 115 E N 0.444 120.630 120.200 -0.024 0.000 2.107 115 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 115 E C 1.707 178.277 176.600 -0.051 0.000 0.982 115 E CA 0.963 57.338 56.400 -0.041 0.000 0.809 115 E CB -0.061 29.598 29.700 -0.069 0.000 0.756 115 E HN 0.172 nan 8.360 nan 0.000 0.459 116 I N 1.711 122.226 120.570 -0.091 0.000 2.151 116 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 116 I C 1.820 177.956 176.117 0.031 0.000 1.080 116 I CA 1.276 62.513 61.300 -0.106 0.000 1.339 116 I CB -1.535 36.350 38.000 -0.192 0.000 1.039 116 I HN 0.237 nan 8.210 nan 0.000 0.409 117 N N 1.309 120.080 118.700 0.119 0.000 2.084 117 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 117 N C 1.930 177.507 175.510 0.110 0.000 1.030 117 N CA 1.629 54.789 53.050 0.184 0.000 0.849 117 N CB -0.405 38.188 38.487 0.177 0.000 1.012 117 N HN 0.550 nan 8.380 nan 0.000 0.423 118 R N 1.097 121.634 120.500 0.061 0.000 2.092 118 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 118 R C 1.971 178.289 176.300 0.030 0.000 1.119 118 R CA 1.202 57.325 56.100 0.040 0.000 0.970 118 R CB -0.525 29.789 30.300 0.023 0.000 0.864 118 R HN 0.214 nan 8.270 nan 0.000 0.440 119 Q N 0.713 120.522 119.800 0.016 0.000 2.096 119 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 119 Q C 2.402 178.418 176.000 0.027 0.000 0.982 119 Q CA 1.928 57.733 55.803 0.004 0.000 0.850 119 Q CB -0.239 28.482 28.738 -0.028 0.000 0.901 119 Q HN 0.567 nan 8.270 nan 0.000 0.422 120 A N 0.537 123.397 122.820 0.066 0.000 1.908 120 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 120 A C 1.819 179.452 177.584 0.081 0.000 1.181 120 A CA 1.326 53.434 52.037 0.119 0.000 0.627 120 A CB -0.480 18.684 19.000 0.273 0.000 0.818 120 A HN 0.340 nan 8.150 nan 0.000 0.445 121 L N -0.963 120.300 121.223 0.067 0.000 2.607 121 L HA 0.168 4.507 4.340 -0.000 0.000 0.228 121 L C 2.560 179.446 176.870 0.028 0.000 1.123 121 L CA 0.308 55.174 54.840 0.044 0.000 0.890 121 L CB -0.116 41.969 42.059 0.043 0.000 1.103 121 L HN 0.394 nan 8.230 nan 0.000 0.468 122 A N 1.232 124.066 122.820 0.024 0.000 1.908 122 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 122 A C -0.030 177.560 177.584 0.009 0.000 1.181 122 A CA 1.501 53.546 52.037 0.013 0.000 0.627 122 A CB -1.603 17.401 19.000 0.007 0.000 0.818 122 A HN 0.296 nan 8.150 nan 0.000 0.445 123 P HA 0.026 nan 4.420 nan 0.000 0.228 123 P C -0.243 177.060 177.300 0.006 0.000 1.151 123 P CA 0.613 63.716 63.100 0.006 0.000 0.770 123 P CB 0.023 31.726 31.700 0.004 0.000 0.786 124 L N -0.376 120.852 121.223 0.008 0.000 2.317 124 L HA 0.286 4.626 4.340 -0.000 0.000 0.281 124 L C 0.683 177.558 176.870 0.008 0.000 1.024 124 L CA -1.015 53.830 54.840 0.008 0.000 0.810 124 L CB 1.152 43.216 42.059 0.009 0.000 1.240 124 L HN -0.169 nan 8.230 nan 0.000 0.427 125 S N 2.708 118.411 115.700 0.006 0.000 2.573 125 S HA 0.155 4.625 4.470 -0.000 0.000 0.277 125 S C 1.372 175.976 174.600 0.007 0.000 1.346 125 S CA -0.419 57.785 58.200 0.006 0.000 1.034 125 S CB 0.274 63.476 63.200 0.005 0.000 0.879 125 S HN 0.529 nan 8.310 nan 0.000 0.528 126 L N 1.034 122.261 121.223 0.008 0.000 2.261 126 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 126 L C 2.713 179.587 176.870 0.008 0.000 1.114 126 L CA 1.023 55.868 54.840 0.009 0.000 0.777 126 L CB -0.719 41.345 42.059 0.009 0.000 0.910 126 L HN 0.713 nan 8.230 nan 0.000 0.440 127 Q N 0.157 119.960 119.800 0.006 0.000 2.096 127 Q HA -0.152 4.188 4.340 -0.000 0.000 0.197 127 Q C 1.841 177.844 176.000 0.005 0.000 0.964 127 Q CA 1.167 56.974 55.803 0.005 0.000 0.838 127 Q CB -0.271 28.470 28.738 0.004 0.000 0.906 127 Q HN 0.588 nan 8.270 nan 0.000 0.444 128 E N 1.157 121.360 120.200 0.005 0.000 2.208 128 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 128 E C 2.120 178.724 176.600 0.006 0.000 0.988 128 E CA 0.496 56.898 56.400 0.005 0.000 0.828 128 E CB 0.094 29.797 29.700 0.004 0.000 0.763 128 E HN 0.404 nan 8.360 nan 0.000 0.478 129 Q N 0.501 120.305 119.800 0.008 0.000 2.079 129 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 129 Q C 1.991 177.996 176.000 0.008 0.000 0.974 129 Q CA 0.977 56.785 55.803 0.010 0.000 0.840 129 Q CB 0.048 28.794 28.738 0.014 0.000 0.898 129 Q HN 0.308 nan 8.270 nan 0.000 0.430 130 E N -0.087 120.118 120.200 0.007 0.000 2.072 130 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 130 E C 2.061 178.663 176.600 0.004 0.000 0.985 130 E CA 1.386 57.790 56.400 0.006 0.000 0.801 130 E CB 0.040 29.744 29.700 0.006 0.000 0.750 130 E HN 0.316 nan 8.360 nan 0.000 0.452 131 T N 2.045 116.601 114.554 0.003 0.000 2.635 131 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 131 T C 1.929 176.629 174.700 0.000 0.000 1.040 131 T CA 1.252 63.353 62.100 0.002 0.000 1.156 131 T CB -0.373 68.496 68.868 0.002 0.000 0.863 131 T HN 0.057 nan 8.240 nan 0.000 0.430 132 L N 1.087 122.310 121.223 0.001 0.000 2.017 132 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 132 L C 2.548 179.416 176.870 -0.004 0.000 1.073 132 L CA 1.745 56.584 54.840 -0.002 0.000 0.745 132 L CB -0.430 41.628 42.059 -0.001 0.000 0.894 132 L HN 0.087 nan 8.230 nan 0.000 0.432 133 R N -0.497 120.002 120.500 -0.002 0.000 2.103 133 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 133 R C 2.148 178.445 176.300 -0.005 0.000 1.142 133 R CA 1.351 57.449 56.100 -0.004 0.000 0.960 133 R CB -1.091 29.210 30.300 0.001 0.000 0.858 133 R HN 0.630 nan 8.270 nan 0.000 0.439 134 G N 1.214 110.012 108.800 -0.003 0.000 2.524 134 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 134 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 134 G C 1.191 176.088 174.900 -0.005 0.000 1.239 134 G CA 0.389 45.487 45.100 -0.003 0.000 0.798 134 G HN 0.030 nan 8.290 nan 0.000 0.557 135 L N 0.540 121.761 121.223 -0.004 0.000 1.991 135 L HA -0.116 4.224 4.340 -0.000 0.000 0.221 135 L C 2.886 179.752 176.870 -0.007 0.000 1.079 135 L CA 1.287 56.124 54.840 -0.005 0.000 0.778 135 L CB -1.158 40.899 42.059 -0.004 0.000 0.893 135 L HN 0.199 nan 8.230 nan 0.000 0.437 136 L N -1.277 119.940 121.223 -0.010 0.000 2.079 136 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 136 L C 2.436 179.296 176.870 -0.017 0.000 1.081 136 L CA 1.396 56.227 54.840 -0.015 0.000 0.752 136 L CB -0.374 41.673 42.059 -0.020 0.000 0.896 136 L HN 0.372 nan 8.230 nan 0.000 0.433 137 A N -0.295 122.516 122.820 -0.015 0.000 2.015 137 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 137 A C 2.100 179.676 177.584 -0.012 0.000 1.163 137 A CA 0.908 52.937 52.037 -0.015 0.000 0.646 137 A CB -0.368 18.625 19.000 -0.012 0.000 0.806 137 A HN 0.401 nan 8.150 nan 0.000 0.448 138 R N -0.280 120.215 120.500 -0.010 0.000 2.280 138 R HA 0.068 4.408 4.340 -0.000 0.000 0.207 138 R C 0.858 177.153 176.300 -0.008 0.000 1.043 138 R CA 0.703 56.799 56.100 -0.008 0.000 1.006 138 R CB -0.387 29.910 30.300 -0.006 0.000 0.885 138 R HN 0.526 nan 8.270 nan 0.000 0.467 139 L N 0.515 121.732 121.223 -0.011 0.000 2.640 139 L HA 0.202 4.541 4.340 -0.000 0.000 0.230 139 L C 0.719 177.580 176.870 -0.014 0.000 1.123 139 L CA -0.509 54.324 54.840 -0.010 0.000 0.900 139 L CB -0.062 41.991 42.059 -0.010 0.000 1.146 139 L HN -0.050 nan 8.230 nan 0.000 0.484 140 I N 0.000 120.560 120.570 -0.016 0.000 2.984 140 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 140 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 140 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494