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 1scm_1_C DATA FIRST_RESID 4 DATA SEQUENCE SQDEIDDLKD VFELFDFWDG RDGAVDAFKL GDVCRCLGIN PRNEDVFAVG DATA SEQUENCE GTHKMGEKSL PFEEFLPAYE GLMDCEQGTF ADYMEAFKTF DREGQGFISG DATA SEQUENCE AELRHVLTAL GERLSDEDVD EIIKLTDLQE DLEGNVKYED FVKKVMAGP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.635 174.600 0.059 0.000 1.055 4 S CA 0.000 58.229 58.200 0.048 0.000 1.107 4 S CB 0.000 63.234 63.200 0.057 0.000 0.593 5 Q N 2.081 121.929 119.800 0.080 0.000 2.300 5 Q HA -0.229 4.111 4.340 0.001 0.000 0.352 5 Q C 0.648 176.698 176.000 0.083 0.000 1.238 5 Q CA 1.265 57.118 55.803 0.083 0.000 1.080 5 Q CB -1.278 27.495 28.738 0.060 0.000 1.325 5 Q HN 0.803 nan 8.270 nan 0.000 0.423 6 D N 0.507 120.976 120.400 0.115 0.000 2.085 6 D HA -0.098 4.543 4.640 0.001 0.000 0.199 6 D C -0.234 176.152 176.300 0.144 0.000 0.981 6 D CA 1.240 55.316 54.000 0.126 0.000 0.834 6 D CB 0.426 41.331 40.800 0.176 0.000 0.992 6 D HN 0.476 nan 8.370 nan 0.000 0.457 7 E N -0.741 119.572 120.200 0.188 0.000 2.762 7 E HA 0.154 4.504 4.350 0.001 0.000 0.384 7 E C 0.533 177.218 176.600 0.142 0.000 1.086 7 E CA -0.052 56.430 56.400 0.136 0.000 0.769 7 E CB 0.527 30.295 29.700 0.114 0.000 1.560 7 E HN 0.109 nan 8.360 nan 0.000 0.384 8 I N 0.357 121.014 120.570 0.146 0.000 2.315 8 I HA -0.181 3.990 4.170 0.001 0.000 0.248 8 I C 1.101 177.301 176.117 0.138 0.000 1.117 8 I CA 1.129 62.535 61.300 0.177 0.000 1.404 8 I CB 0.155 38.255 38.000 0.167 0.000 1.071 8 I HN 0.305 nan 8.210 nan 0.000 0.419 9 D N 0.485 120.929 120.400 0.074 0.000 2.363 9 D HA -0.082 4.558 4.640 0.001 0.000 0.226 9 D C 1.046 177.362 176.300 0.027 0.000 1.020 9 D CA 0.724 54.738 54.000 0.022 0.000 0.892 9 D CB -0.076 40.730 40.800 0.010 0.000 0.900 9 D HN 0.313 nan 8.370 nan 0.000 0.531 10 D N -0.734 119.697 120.400 0.052 0.000 2.423 10 D HA 0.078 4.718 4.640 0.001 0.000 0.212 10 D C 1.885 178.215 176.300 0.049 0.000 1.060 10 D CA -0.146 53.880 54.000 0.044 0.000 0.872 10 D CB 0.332 41.157 40.800 0.042 0.000 1.012 10 D HN 0.128 nan 8.370 nan 0.000 0.503 11 L N 0.674 121.930 121.223 0.055 0.000 2.072 11 L HA -0.069 4.272 4.340 0.001 0.000 0.205 11 L C 1.925 178.962 176.870 0.278 0.000 1.079 11 L CA 1.185 56.076 54.840 0.085 0.000 0.752 11 L CB 0.057 42.144 42.059 0.047 0.000 0.906 11 L HN -0.092 nan 8.230 nan 0.000 0.436 12 K N -0.020 120.498 120.400 0.197 0.000 2.059 12 K HA -0.247 4.074 4.320 0.001 0.000 0.212 12 K C 1.635 178.279 176.600 0.073 0.000 1.050 12 K CA 2.193 58.441 56.287 -0.065 0.000 0.927 12 K CB -0.149 32.183 32.500 -0.281 0.000 0.714 12 K HN 0.392 nan 8.250 nan 0.000 0.447 13 D N 0.045 120.487 120.400 0.070 0.000 2.097 13 D HA -0.116 4.525 4.640 0.001 0.000 0.197 13 D C 1.859 178.244 176.300 0.141 0.000 0.984 13 D CA 0.860 54.905 54.000 0.075 0.000 0.826 13 D CB -0.282 40.545 40.800 0.045 0.000 0.973 13 D HN -0.066 nan 8.370 nan 0.000 0.460 14 V N 0.582 120.609 119.914 0.188 0.000 2.720 14 V HA -0.187 3.934 4.120 0.001 0.000 0.256 14 V C 1.896 178.219 176.094 0.382 0.000 1.082 14 V CA 1.010 63.473 62.300 0.273 0.000 1.101 14 V CB -0.464 31.502 31.823 0.238 0.000 0.693 14 V HN 0.117 nan 8.190 nan 0.000 0.479 15 F N 1.028 121.067 119.950 0.148 0.000 2.317 15 F HA 0.018 4.545 4.527 0.001 0.000 0.293 15 F C 2.378 178.231 175.800 0.088 0.000 1.085 15 F CA 0.999 59.045 58.000 0.076 0.000 1.390 15 F CB 0.075 39.106 39.000 0.051 0.000 1.077 15 F HN 0.145 nan 8.300 nan 0.000 0.517 16 E N 0.710 120.995 120.200 0.142 0.000 2.268 16 E HA -0.180 4.170 4.350 0.001 0.000 0.195 16 E C 2.328 178.919 176.600 -0.015 0.000 0.995 16 E CA 0.665 57.074 56.400 0.016 0.000 0.836 16 E CB -0.446 29.273 29.700 0.032 0.000 0.763 16 E HN 0.441 nan 8.360 nan 0.000 0.491 17 L N -0.104 121.144 121.223 0.041 0.000 2.068 17 L HA -0.053 4.287 4.340 0.001 0.000 0.204 17 L C 1.978 178.906 176.870 0.097 0.000 1.076 17 L CA 1.317 56.171 54.840 0.023 0.000 0.753 17 L CB -0.280 41.800 42.059 0.036 0.000 0.910 17 L HN 0.016 nan 8.230 nan 0.000 0.439 18 F N 0.419 120.406 119.950 0.062 0.000 2.558 18 F HA -0.140 4.387 4.527 0.001 0.000 0.298 18 F C 2.200 177.962 175.800 -0.064 0.000 1.119 18 F CA 0.973 59.027 58.000 0.091 0.000 1.451 18 F CB -0.225 38.779 39.000 0.006 0.000 1.091 18 F HN 0.223 nan 8.300 nan 0.000 0.563 19 D N -0.070 120.261 120.400 -0.114 0.000 2.144 19 D HA -0.243 4.397 4.640 0.001 0.000 0.200 19 D C 2.131 178.379 176.300 -0.086 0.000 0.978 19 D CA 1.119 54.983 54.000 -0.226 0.000 0.833 19 D CB -0.313 40.284 40.800 -0.339 0.000 0.961 19 D HN 0.245 nan 8.370 nan 0.000 0.470 20 F N -0.359 119.447 119.950 -0.241 0.000 2.075 20 F HA -0.081 4.446 4.527 0.001 0.000 0.297 20 F C 1.748 177.336 175.800 -0.354 0.000 1.113 20 F CA 1.547 59.317 58.000 -0.383 0.000 1.218 20 F CB -0.553 38.082 39.000 -0.607 0.000 0.984 20 F HN 0.018 nan 8.300 nan 0.000 0.472 21 W N 0.637 121.997 121.300 0.100 0.000 2.721 21 W HA -0.089 4.571 4.660 0.001 0.000 0.245 21 W C 0.417 176.919 176.519 -0.029 0.000 1.276 21 W CA 0.555 57.915 57.345 0.025 0.000 1.342 21 W CB -0.333 29.144 29.460 0.027 0.000 1.135 21 W HN 0.208 nan 8.180 nan 0.000 0.654 22 D N -1.435 119.046 120.400 0.134 0.000 2.957 22 D HA 0.400 5.041 4.640 0.001 0.000 0.352 22 D C 0.295 176.564 176.300 -0.051 0.000 1.352 22 D CA -0.434 53.601 54.000 0.058 0.000 0.831 22 D CB 0.157 41.015 40.800 0.097 0.000 1.147 22 D HN -0.010 nan 8.370 nan 0.000 0.467 23 G N 1.812 110.512 108.800 -0.166 0.000 3.429 23 G HA2 -0.270 3.691 3.960 0.001 0.000 0.605 23 G HA3 -0.270 3.691 3.960 0.001 0.000 0.605 23 G C -0.166 174.611 174.900 -0.205 0.000 0.973 23 G CA -0.591 44.378 45.100 -0.218 0.000 0.774 23 G HN 0.682 nan 8.290 nan 0.000 0.422 24 R N 1.434 121.770 120.500 -0.273 0.000 2.357 24 R HA 0.437 4.777 4.340 0.001 0.000 0.330 24 R C 0.148 176.396 176.300 -0.087 0.000 1.102 24 R CA 0.514 56.525 56.100 -0.148 0.000 0.974 24 R CB 0.128 30.367 30.300 -0.101 0.000 1.002 24 R HN 0.525 nan 8.270 nan 0.000 0.463 25 D N 3.064 123.432 120.400 -0.055 0.000 3.007 25 D HA 0.149 4.790 4.640 0.001 0.000 0.363 25 D C 0.700 177.013 176.300 0.022 0.000 1.474 25 D CA -0.123 53.867 54.000 -0.017 0.000 0.767 25 D CB 0.516 41.306 40.800 -0.017 0.000 1.227 25 D HN 0.659 nan 8.370 nan 0.000 0.471 26 G N -0.477 108.347 108.800 0.041 0.000 2.212 26 G HA2 0.018 3.979 3.960 0.001 0.000 0.267 26 G HA3 0.018 3.979 3.960 0.001 0.000 0.267 26 G C 0.367 175.392 174.900 0.207 0.000 1.002 26 G CA 0.333 45.511 45.100 0.130 0.000 0.729 26 G HN 1.166 nan 8.290 nan 0.000 0.517 27 A N -1.389 121.485 122.820 0.091 0.000 2.455 27 A HA 0.914 5.234 4.320 0.001 0.000 0.300 27 A C -0.228 177.313 177.584 -0.070 0.000 1.040 27 A CA 0.019 52.144 52.037 0.147 0.000 0.697 27 A CB 2.183 21.261 19.000 0.129 0.000 1.265 27 A HN 1.886 nan 8.150 nan 0.000 0.407 28 V N 0.117 119.942 119.914 -0.149 0.000 2.555 28 V HA 0.557 4.677 4.120 0.001 0.000 0.302 28 V C -0.151 176.010 176.094 0.112 0.000 1.038 28 V CA -0.799 61.403 62.300 -0.164 0.000 0.887 28 V CB 1.650 33.186 31.823 -0.478 0.000 0.991 28 V HN 0.878 nan 8.190 nan 0.000 0.434 29 D N 3.512 123.994 120.400 0.137 0.000 2.583 29 D HA 0.050 4.690 4.640 0.001 0.000 0.232 29 D C 1.291 177.749 176.300 0.263 0.000 1.128 29 D CA 0.964 55.081 54.000 0.195 0.000 0.859 29 D CB 1.908 42.828 40.800 0.200 0.000 1.169 29 D HN 0.987 nan 8.370 nan 0.000 0.481 30 A N 4.309 127.279 122.820 0.251 0.000 2.125 30 A HA -0.212 4.109 4.320 0.001 0.000 0.219 30 A C 1.772 179.455 177.584 0.165 0.000 1.156 30 A CA 0.610 52.772 52.037 0.208 0.000 0.671 30 A CB -0.492 18.592 19.000 0.141 0.000 0.794 30 A HN 0.676 nan 8.150 nan 0.000 0.459 31 F N 0.053 120.034 119.950 0.052 0.000 2.365 31 F HA 0.006 4.534 4.527 0.001 0.000 0.300 31 F C 1.541 177.353 175.800 0.019 0.000 1.090 31 F CA 1.285 59.298 58.000 0.023 0.000 1.408 31 F CB 0.296 39.310 39.000 0.023 0.000 1.060 31 F HN -0.008 nan 8.300 nan 0.000 0.534 32 K N 0.417 120.819 120.400 0.004 0.000 2.372 32 K HA 0.146 4.466 4.320 0.001 0.000 0.200 32 K C 1.900 178.413 176.600 -0.146 0.000 1.022 32 K CA 0.102 56.315 56.287 -0.124 0.000 1.125 32 K CB -0.404 32.096 32.500 -0.000 0.000 0.855 32 K HN 0.391 nan 8.250 nan 0.000 0.524 33 L N 0.031 121.235 121.223 -0.031 0.000 2.131 33 L HA -0.087 4.253 4.340 0.001 0.000 0.210 33 L C 1.769 178.534 176.870 -0.174 0.000 1.092 33 L CA 1.656 56.434 54.840 -0.103 0.000 0.759 33 L CB -0.389 41.453 42.059 -0.362 0.000 0.903 33 L HN 0.196 nan 8.230 nan 0.000 0.435 34 G N -0.440 108.243 108.800 -0.195 0.000 2.414 34 G HA2 -0.263 3.697 3.960 0.001 0.000 0.215 34 G HA3 -0.263 3.697 3.960 0.001 0.000 0.215 34 G C 1.019 175.837 174.900 -0.136 0.000 1.188 34 G CA 0.860 45.863 45.100 -0.162 0.000 0.783 34 G HN 0.415 nan 8.290 nan 0.000 0.537 35 D N 0.140 120.421 120.400 -0.198 0.000 2.218 35 D HA -0.061 4.579 4.640 0.001 0.000 0.204 35 D C 2.631 178.778 176.300 -0.255 0.000 0.976 35 D CA 0.332 54.226 54.000 -0.178 0.000 0.853 35 D CB -0.253 40.444 40.800 -0.173 0.000 0.939 35 D HN 0.217 nan 8.370 nan 0.000 0.481 36 V N 0.322 120.002 119.914 -0.391 0.000 2.307 36 V HA -0.245 3.875 4.120 0.001 0.000 0.245 36 V C 2.552 178.639 176.094 -0.012 0.000 1.045 36 V CA 1.254 63.391 62.300 -0.272 0.000 1.024 36 V CB -0.370 31.476 31.823 0.039 0.000 0.651 36 V HN 0.314 nan 8.190 nan 0.000 0.449 37 C N -0.255 119.053 119.300 0.013 0.000 2.446 37 C HA -0.120 4.340 4.460 0.001 0.000 0.277 37 C C 2.827 177.875 174.990 0.097 0.000 1.275 37 C CA 0.670 59.741 59.018 0.089 0.000 1.727 37 C CB -1.213 26.611 27.740 0.140 0.000 2.010 37 C HN 0.505 nan 8.230 nan 0.000 0.486 38 R N 0.121 120.658 120.500 0.062 0.000 2.117 38 R HA -0.204 4.136 4.340 0.001 0.000 0.243 38 R C 1.948 178.306 176.300 0.097 0.000 1.143 38 R CA 1.930 58.075 56.100 0.074 0.000 0.968 38 R CB -0.713 29.619 30.300 0.054 0.000 0.863 38 R HN 0.555 nan 8.270 nan 0.000 0.444 39 C N 0.295 119.666 119.300 0.119 0.000 2.430 39 C HA 0.003 4.464 4.460 0.001 0.000 0.288 39 C C 2.103 177.157 174.990 0.107 0.000 1.448 39 C CA 0.340 59.441 59.018 0.140 0.000 1.784 39 C CB -0.831 27.044 27.740 0.226 0.000 1.776 39 C HN 0.419 nan 8.230 nan 0.000 0.547 40 L N 0.155 121.433 121.223 0.092 0.000 2.607 40 L HA 0.269 4.610 4.340 0.001 0.000 0.228 40 L C 1.616 178.570 176.870 0.140 0.000 1.123 40 L CA 0.924 55.816 54.840 0.086 0.000 0.890 40 L CB 0.035 42.084 42.059 -0.016 0.000 1.103 40 L HN 0.454 nan 8.230 nan 0.000 0.468 41 G N 0.652 109.529 108.800 0.129 0.000 2.173 41 G HA2 -0.180 3.780 3.960 0.001 0.000 0.174 41 G HA3 -0.180 3.780 3.960 0.001 0.000 0.174 41 G C -0.220 174.752 174.900 0.121 0.000 1.025 41 G CA -0.342 44.828 45.100 0.117 0.000 0.706 41 G HN 0.189 nan 8.290 nan 0.000 0.499 42 I N -0.154 120.492 120.570 0.127 0.000 3.042 42 I HA 0.534 4.704 4.170 0.001 0.000 0.310 42 I C -1.064 175.100 176.117 0.078 0.000 1.117 42 I CA -1.307 60.056 61.300 0.104 0.000 1.003 42 I CB 2.364 40.450 38.000 0.143 0.000 1.228 42 I HN 0.025 nan 8.210 nan 0.000 0.443 43 N N 4.388 123.124 118.700 0.059 0.000 2.549 43 N HA 0.383 5.124 4.740 0.001 0.000 0.290 43 N C -2.649 172.884 175.510 0.038 0.000 1.122 43 N CA -0.865 52.214 53.050 0.049 0.000 0.885 43 N CB 2.742 41.267 38.487 0.062 0.000 1.455 43 N HN 0.276 nan 8.380 nan 0.000 0.521 44 P HA 0.395 nan 4.420 nan 0.000 0.383 44 P C 0.480 177.790 177.300 0.017 0.000 0.722 44 P CA 0.558 63.670 63.100 0.020 0.000 1.807 44 P CB 1.731 33.437 31.700 0.011 0.000 0.963 45 R N -1.220 119.276 120.500 -0.006 0.000 1.181 45 R HA -0.251 4.090 4.340 0.001 0.000 0.012 45 R C 1.780 178.070 176.300 -0.017 0.000 0.961 45 R CA 1.830 57.918 56.100 -0.020 0.000 1.988 45 R CB -2.525 27.771 30.300 -0.006 0.000 0.117 45 R HN 0.154 nan 8.270 nan 0.000 0.732 46 N N 0.674 119.396 118.700 0.037 0.000 2.094 46 N HA -0.166 4.574 4.740 0.001 0.000 0.191 46 N C 1.154 176.770 175.510 0.177 0.000 1.023 46 N CA 2.423 55.540 53.050 0.113 0.000 0.857 46 N CB -0.186 38.392 38.487 0.152 0.000 1.013 46 N HN 0.667 nan 8.380 nan 0.000 0.426 47 E N -0.041 120.243 120.200 0.140 0.000 2.031 47 E HA -0.161 4.189 4.350 0.001 0.000 0.193 47 E C 1.397 178.033 176.600 0.059 0.000 0.994 47 E CA 1.433 57.921 56.400 0.147 0.000 0.800 47 E CB -0.272 29.472 29.700 0.075 0.000 0.752 47 E HN 0.656 nan 8.360 nan 0.000 0.447 48 D N 1.053 121.434 120.400 -0.031 0.000 2.219 48 D HA -0.116 4.524 4.640 0.001 0.000 0.205 48 D C 2.061 178.261 176.300 -0.168 0.000 0.970 48 D CA 0.672 54.616 54.000 -0.092 0.000 0.851 48 D CB -0.259 40.472 40.800 -0.116 0.000 0.943 48 D HN 0.047 nan 8.370 nan 0.000 0.488 49 V N 0.439 120.192 119.914 -0.268 0.000 2.720 49 V HA -0.210 3.910 4.120 0.001 0.000 0.256 49 V C 1.774 177.433 176.094 -0.726 0.000 1.082 49 V CA 1.280 63.291 62.300 -0.482 0.000 1.101 49 V CB -0.599 30.889 31.823 -0.559 0.000 0.693 49 V HN 0.047 nan 8.190 nan 0.000 0.479 50 F N -0.166 119.768 119.950 -0.026 0.000 2.619 50 F HA 0.291 4.818 4.527 0.001 0.000 0.293 50 F C 2.139 177.916 175.800 -0.038 0.000 1.119 50 F CA 0.545 58.529 58.000 -0.027 0.000 1.445 50 F CB -0.544 38.442 39.000 -0.024 0.000 1.119 50 F HN 0.081 nan 8.300 nan 0.000 0.573 51 A N -0.156 122.686 122.820 0.036 0.000 2.252 51 A HA 0.366 4.686 4.320 0.001 0.000 0.207 51 A C 0.662 178.205 177.584 -0.067 0.000 1.194 51 A CA 0.194 52.220 52.037 -0.018 0.000 0.809 51 A CB -0.788 18.177 19.000 -0.058 0.000 0.814 51 A HN 0.048 nan 8.150 nan 0.000 0.482 52 V N -1.866 117.995 119.914 -0.088 0.000 3.550 52 V HA 0.021 4.142 4.120 0.001 0.000 0.505 52 V C 0.366 176.399 176.094 -0.102 0.000 0.682 52 V CA 0.833 63.074 62.300 -0.099 0.000 2.053 52 V CB -0.888 30.909 31.823 -0.043 0.000 2.480 52 V HN 1.328 nan 8.190 nan 0.000 0.509 53 G N 4.068 112.812 108.800 -0.095 0.000 2.766 53 G HA2 0.720 4.680 3.960 0.001 0.000 0.297 53 G HA3 0.720 4.680 3.960 0.001 0.000 0.297 53 G C 0.054 174.969 174.900 0.026 0.000 1.431 53 G CA 0.092 45.165 45.100 -0.044 0.000 1.042 53 G HN 1.905 nan 8.290 nan 0.000 0.542 54 G N 0.313 109.191 108.800 0.130 0.000 2.411 54 G HA2 0.234 4.194 3.960 0.001 0.000 0.256 54 G HA3 0.234 4.194 3.960 0.001 0.000 0.256 54 G C 0.838 175.863 174.900 0.209 0.000 0.757 54 G CA 0.753 45.967 45.100 0.190 0.000 0.985 54 G HN 0.984 nan 8.290 nan 0.000 0.334 55 T N 0.694 115.330 114.554 0.136 0.000 3.186 55 T HA 0.222 4.573 4.350 0.001 0.000 0.257 55 T C 0.904 175.732 174.700 0.212 0.000 1.029 55 T CA 0.469 62.639 62.100 0.117 0.000 0.916 55 T CB -0.175 68.709 68.868 0.026 0.000 1.041 55 T HN 0.904 nan 8.240 nan 0.000 0.562 56 H N -0.676 118.466 119.070 0.119 0.000 2.124 56 H HA 0.335 4.892 4.556 0.001 0.000 0.144 56 H C -0.522 174.788 175.328 -0.031 0.000 1.032 56 H CA -0.143 55.952 56.048 0.077 0.000 0.598 56 H CB 0.232 30.006 29.762 0.021 0.000 0.737 56 H HN 0.132 nan 8.280 nan 0.000 0.390 57 K N 0.823 121.138 120.400 -0.141 0.000 2.542 57 K HA 0.344 4.664 4.320 0.001 0.000 0.259 57 K C -1.108 175.083 176.600 -0.681 0.000 0.932 57 K CA -1.114 54.870 56.287 -0.505 0.000 0.820 57 K CB 2.131 34.478 32.500 -0.253 0.000 1.345 57 K HN -0.052 nan 8.250 nan 0.000 0.432 58 M N 2.066 121.092 119.600 -0.957 0.000 2.146 58 M HA 0.221 4.701 4.480 0.001 0.000 0.352 58 M C 0.855 177.009 176.300 -0.244 0.000 1.343 58 M CA 0.951 55.893 55.300 -0.597 0.000 1.115 58 M CB 0.059 32.357 32.600 -0.502 0.000 1.657 58 M HN 1.039 nan 8.290 nan 0.000 0.471 59 G N 3.586 112.329 108.800 -0.095 0.000 3.033 59 G HA2 -0.184 3.777 3.960 0.001 0.000 0.196 59 G HA3 -0.184 3.777 3.960 0.001 0.000 0.196 59 G C 0.721 175.614 174.900 -0.012 0.000 1.078 59 G CA 0.224 45.294 45.100 -0.050 0.000 0.805 59 G HN 0.625 nan 8.290 nan 0.000 0.472 60 E N 0.567 120.763 120.200 -0.007 0.000 2.007 60 E HA 0.050 4.401 4.350 0.001 0.000 0.194 60 E C 0.812 177.435 176.600 0.039 0.000 0.999 60 E CA 0.660 57.071 56.400 0.017 0.000 0.811 60 E CB 0.004 29.717 29.700 0.022 0.000 0.762 60 E HN 0.327 nan 8.360 nan 0.000 0.450 61 K N 0.329 120.766 120.400 0.062 0.000 2.340 61 K HA 0.476 4.797 4.320 0.001 0.000 0.244 61 K C -1.168 175.498 176.600 0.109 0.000 0.973 61 K CA -0.767 55.566 56.287 0.078 0.000 0.828 61 K CB 2.360 34.904 32.500 0.075 0.000 1.226 61 K HN -0.025 nan 8.250 nan 0.000 0.437 62 S N 1.639 117.412 115.700 0.122 0.000 2.668 62 S HA 0.468 4.939 4.470 0.001 0.000 0.277 62 S C -0.866 173.848 174.600 0.191 0.000 1.170 62 S CA -0.701 57.591 58.200 0.153 0.000 0.994 62 S CB 0.948 64.214 63.200 0.109 0.000 1.051 62 S HN 0.358 nan 8.310 nan 0.000 0.484 63 L N 5.265 126.664 121.223 0.294 0.000 2.317 63 L HA 0.574 4.914 4.340 0.001 0.000 0.281 63 L C -1.959 175.141 176.870 0.384 0.000 1.024 63 L CA -2.117 52.935 54.840 0.354 0.000 0.810 63 L CB 1.760 44.128 42.059 0.514 0.000 1.240 63 L HN 0.369 nan 8.230 nan 0.000 0.427 64 P HA 0.049 nan 4.420 nan 0.000 0.302 64 P C 0.558 177.845 177.300 -0.022 0.000 1.307 64 P CA -0.387 62.861 63.100 0.246 0.000 0.754 64 P CB 0.892 32.691 31.700 0.166 0.000 1.298 65 F N 0.875 120.630 119.950 -0.325 0.000 2.113 65 F HA -0.149 4.378 4.527 0.001 0.000 0.297 65 F C 2.040 177.682 175.800 -0.264 0.000 1.103 65 F CA 1.850 59.441 58.000 -0.681 0.000 1.248 65 F CB -0.827 37.858 39.000 -0.524 0.000 0.999 65 F HN 0.241 nan 8.300 nan 0.000 0.475 66 E N 0.161 120.232 120.200 -0.215 0.000 2.153 66 E HA -0.207 4.143 4.350 0.001 0.000 0.194 66 E C 1.890 178.392 176.600 -0.163 0.000 0.988 66 E CA 1.683 57.986 56.400 -0.161 0.000 0.811 66 E CB -0.449 29.248 29.700 -0.006 0.000 0.746 66 E HN 0.554 nan 8.360 nan 0.000 0.466 67 E N -0.482 119.667 120.200 -0.085 0.000 2.358 67 E HA -0.064 4.286 4.350 0.001 0.000 0.195 67 E C 1.265 177.851 176.600 -0.023 0.000 1.010 67 E CA 0.295 56.683 56.400 -0.020 0.000 0.856 67 E CB -0.025 29.711 29.700 0.060 0.000 0.795 67 E HN 0.216 nan 8.360 nan 0.000 0.504 68 F N 0.940 120.700 119.950 -0.316 0.000 2.234 68 F HA -0.053 4.474 4.527 0.001 0.000 0.296 68 F C 2.079 177.699 175.800 -0.300 0.000 1.089 68 F CA 0.497 58.320 58.000 -0.295 0.000 1.343 68 F CB -0.185 38.557 39.000 -0.430 0.000 1.040 68 F HN 0.023 nan 8.300 nan 0.000 0.498 69 L N 0.736 121.769 121.223 -0.317 0.000 2.043 69 L HA -0.188 4.152 4.340 0.001 0.000 0.212 69 L C -0.736 176.093 176.870 -0.068 0.000 1.075 69 L CA 2.194 56.892 54.840 -0.236 0.000 0.752 69 L CB -1.632 40.244 42.059 -0.305 0.000 0.891 69 L HN 0.085 nan 8.230 nan 0.000 0.432 70 P HA 0.058 nan 4.420 nan 0.000 0.239 70 P C 1.182 178.445 177.300 -0.061 0.000 1.188 70 P CA 0.904 63.973 63.100 -0.052 0.000 0.794 70 P CB 0.161 31.831 31.700 -0.050 0.000 0.937 71 A N -1.177 121.590 122.820 -0.088 0.000 1.930 71 A HA -0.169 4.151 4.320 0.001 0.000 0.215 71 A C 2.135 179.682 177.584 -0.060 0.000 1.176 71 A CA 0.992 52.957 52.037 -0.119 0.000 0.632 71 A CB -1.649 17.200 19.000 -0.251 0.000 0.819 71 A HN 0.091 nan 8.150 nan 0.000 0.445 72 Y N 1.085 121.295 120.300 -0.150 0.000 2.133 72 Y HA -0.173 4.378 4.550 0.001 0.000 0.287 72 Y C 2.154 178.023 175.900 -0.052 0.000 1.134 72 Y CA 1.998 60.050 58.100 -0.081 0.000 1.133 72 Y CB -0.698 37.744 38.460 -0.031 0.000 0.987 72 Y HN 0.476 nan 8.280 nan 0.000 0.502 73 E N -0.632 119.473 120.200 -0.159 0.000 2.114 73 E HA -0.254 4.096 4.350 0.001 0.000 0.199 73 E C 2.274 178.764 176.600 -0.182 0.000 1.008 73 E CA 1.243 57.516 56.400 -0.210 0.000 0.810 73 E CB -0.589 29.059 29.700 -0.088 0.000 0.739 73 E HN 0.653 nan 8.360 nan 0.000 0.456 74 G N 0.296 109.021 108.800 -0.125 0.000 2.464 74 G HA2 -0.121 3.839 3.960 0.001 0.000 0.217 74 G HA3 -0.121 3.839 3.960 0.001 0.000 0.217 74 G C 1.494 176.339 174.900 -0.091 0.000 1.138 74 G CA 0.098 45.144 45.100 -0.090 0.000 0.793 74 G HN 0.068 nan 8.290 nan 0.000 0.539 75 L N -0.231 120.924 121.223 -0.114 0.000 2.209 75 L HA 0.182 4.522 4.340 0.001 0.000 0.207 75 L C 2.774 179.570 176.870 -0.123 0.000 1.094 75 L CA 0.409 55.198 54.840 -0.086 0.000 0.790 75 L CB -0.296 41.734 42.059 -0.049 0.000 0.932 75 L HN 0.177 nan 8.230 nan 0.000 0.447 76 M N -0.135 119.319 119.600 -0.244 0.000 2.106 76 M HA -0.206 4.274 4.480 0.001 0.000 0.259 76 M C -0.128 176.087 176.300 -0.142 0.000 1.068 76 M CA 1.721 56.854 55.300 -0.279 0.000 1.100 76 M CB 0.050 32.358 32.600 -0.487 0.000 1.351 76 M HN 0.115 nan 8.290 nan 0.000 0.404 77 D N 0.243 120.576 120.400 -0.113 0.000 2.736 77 D HA 0.198 4.838 4.640 0.001 0.000 0.293 77 D C 0.139 176.410 176.300 -0.048 0.000 1.241 77 D CA -0.174 53.786 54.000 -0.067 0.000 0.965 77 D CB 0.100 40.862 40.800 -0.062 0.000 0.992 77 D HN 0.404 nan 8.370 nan 0.000 0.510 78 C N -0.709 118.569 119.300 -0.037 0.000 2.030 78 C HA 0.623 5.083 4.460 0.001 0.000 0.143 78 C C 0.387 175.373 174.990 -0.006 0.000 2.898 78 C CA -0.559 58.449 59.018 -0.018 0.000 1.932 78 C CB 0.578 28.312 27.740 -0.009 0.000 2.700 78 C HN 0.270 nan 8.230 nan 0.000 0.308 79 E N 0.431 120.636 120.200 0.008 0.000 2.218 79 E HA 0.462 4.813 4.350 0.001 0.000 0.263 79 E C -1.383 175.236 176.600 0.031 0.000 0.879 79 E CA 0.006 56.414 56.400 0.013 0.000 0.762 79 E CB 1.413 31.120 29.700 0.013 0.000 1.166 79 E HN 0.617 nan 8.360 nan 0.000 0.415 80 Q N 1.394 121.210 119.800 0.027 0.000 2.342 80 Q HA 0.536 4.876 4.340 0.001 0.000 0.267 80 Q C -0.129 175.876 176.000 0.008 0.000 1.038 80 Q CA -0.816 55.015 55.803 0.046 0.000 0.832 80 Q CB 2.246 31.012 28.738 0.046 0.000 1.323 80 Q HN 0.648 nan 8.270 nan 0.000 0.448 81 G N 0.434 109.236 108.800 0.004 0.000 2.543 81 G HA2 0.565 4.525 3.960 0.001 0.000 0.290 81 G HA3 0.565 4.525 3.960 0.001 0.000 0.290 81 G C -0.346 174.328 174.900 -0.377 0.000 1.310 81 G CA -0.175 44.813 45.100 -0.187 0.000 1.025 81 G HN 0.594 nan 8.290 nan 0.000 0.502 82 T N -3.634 110.565 114.554 -0.591 0.000 2.858 82 T HA 0.417 4.768 4.350 0.001 0.000 0.285 82 T C 0.748 175.133 174.700 -0.526 0.000 1.052 82 T CA -0.597 61.258 62.100 -0.408 0.000 1.009 82 T CB 1.386 70.158 68.868 -0.160 0.000 1.241 82 T HN 0.248 nan 8.240 nan 0.000 0.542 83 F N 1.228 121.033 119.950 -0.242 0.000 2.171 83 F HA 0.133 4.660 4.527 0.001 0.000 0.300 83 F C 2.593 178.386 175.800 -0.012 0.000 1.090 83 F CA 1.646 59.611 58.000 -0.059 0.000 1.293 83 F CB -0.802 38.207 39.000 0.014 0.000 1.013 83 F HN 0.754 nan 8.300 nan 0.000 0.486 84 A N 0.038 122.888 122.820 0.049 0.000 1.902 84 A HA -0.191 4.129 4.320 0.001 0.000 0.217 84 A C 1.961 179.519 177.584 -0.043 0.000 1.181 84 A CA 1.983 54.031 52.037 0.018 0.000 0.623 84 A CB -0.892 18.127 19.000 0.033 0.000 0.818 84 A HN 0.426 nan 8.150 nan 0.000 0.443 85 D N -0.930 119.404 120.400 -0.110 0.000 2.097 85 D HA -0.142 4.498 4.640 0.001 0.000 0.197 85 D C 1.704 178.068 176.300 0.107 0.000 0.984 85 D CA 1.282 55.251 54.000 -0.051 0.000 0.826 85 D CB -0.580 40.142 40.800 -0.129 0.000 0.973 85 D HN 0.512 nan 8.370 nan 0.000 0.460 86 Y N 0.440 120.729 120.300 -0.019 0.000 2.224 86 Y HA -0.047 4.504 4.550 0.001 0.000 0.289 86 Y C 2.386 178.344 175.900 0.098 0.000 1.146 86 Y CA 0.530 58.661 58.100 0.052 0.000 1.182 86 Y CB -0.522 37.914 38.460 -0.041 0.000 0.983 86 Y HN -0.010 nan 8.280 nan 0.000 0.524 87 M N -0.240 119.391 119.600 0.053 0.000 2.388 87 M HA -0.060 4.420 4.480 0.001 0.000 0.265 87 M C 1.910 178.263 176.300 0.088 0.000 1.088 87 M CA 1.080 56.415 55.300 0.057 0.000 1.134 87 M CB -0.725 31.797 32.600 -0.130 0.000 1.384 87 M HN 0.445 nan 8.290 nan 0.000 0.447 88 E N 0.543 120.772 120.200 0.050 0.000 2.158 88 E HA -0.004 4.346 4.350 0.001 0.000 0.191 88 E C 1.947 178.535 176.600 -0.019 0.000 0.982 88 E CA 1.041 57.450 56.400 0.015 0.000 0.823 88 E CB -0.217 29.484 29.700 0.002 0.000 0.766 88 E HN 0.298 nan 8.360 nan 0.000 0.468 89 A N 1.340 124.168 122.820 0.014 0.000 1.855 89 A HA -0.078 4.243 4.320 0.001 0.000 0.215 89 A C 1.765 179.309 177.584 -0.067 0.000 1.191 89 A CA 1.063 53.074 52.037 -0.043 0.000 0.613 89 A CB -0.953 18.031 19.000 -0.027 0.000 0.829 89 A HN 0.316 nan 8.150 nan 0.000 0.442 90 F N 0.307 120.254 119.950 -0.005 0.000 2.722 90 F HA -0.024 4.503 4.527 0.001 0.000 0.298 90 F C 2.182 177.690 175.800 -0.487 0.000 1.175 90 F CA 1.070 58.974 58.000 -0.160 0.000 1.462 90 F CB 0.084 38.865 39.000 -0.365 0.000 1.111 90 F HN 0.152 nan 8.300 nan 0.000 0.592 91 K N 0.535 120.833 120.400 -0.171 0.000 1.975 91 K HA -0.120 4.200 4.320 0.001 0.000 0.210 91 K C 1.873 178.351 176.600 -0.204 0.000 1.041 91 K CA 1.944 58.139 56.287 -0.153 0.000 0.942 91 K CB -0.931 31.539 32.500 -0.049 0.000 0.729 91 K HN 0.133 nan 8.250 nan 0.000 0.439 92 T N 1.402 115.749 114.554 -0.345 0.000 2.850 92 T HA -0.253 4.098 4.350 0.001 0.000 0.232 92 T C 1.504 175.862 174.700 -0.570 0.000 1.186 92 T CA 2.644 64.380 62.100 -0.608 0.000 1.104 92 T CB -0.717 67.487 68.868 -1.106 0.000 0.792 92 T HN 0.323 nan 8.240 nan 0.000 0.505 93 F N 0.984 120.890 119.950 -0.072 0.000 2.773 93 F HA 0.283 4.810 4.527 0.001 0.000 0.304 93 F C 1.018 176.840 175.800 0.037 0.000 1.129 93 F CA -0.544 57.445 58.000 -0.017 0.000 1.378 93 F CB 0.052 39.042 39.000 -0.016 0.000 1.095 93 F HN 0.022 nan 8.300 nan 0.000 0.565 94 D N 0.591 121.064 120.400 0.123 0.000 2.499 94 D HA 0.183 4.823 4.640 0.001 0.000 0.225 94 D C 1.296 177.667 176.300 0.118 0.000 1.124 94 D CA -0.093 54.019 54.000 0.187 0.000 0.938 94 D CB 0.389 41.335 40.800 0.243 0.000 1.014 94 D HN 0.124 nan 8.370 nan 0.000 0.517 95 R N 1.473 122.045 120.500 0.121 0.000 2.083 95 R HA -0.158 4.182 4.340 0.001 0.000 0.237 95 R C 1.148 177.500 176.300 0.086 0.000 1.137 95 R CA 1.551 57.703 56.100 0.085 0.000 0.951 95 R CB 0.150 30.504 30.300 0.090 0.000 0.851 95 R HN 0.307 nan 8.270 nan 0.000 0.434 96 E N -1.182 119.089 120.200 0.119 0.000 2.435 96 E HA 0.115 4.466 4.350 0.001 0.000 0.195 96 E C 1.016 177.677 176.600 0.101 0.000 1.029 96 E CA 0.674 57.141 56.400 0.113 0.000 0.865 96 E CB 0.524 30.311 29.700 0.145 0.000 0.833 96 E HN 0.516 nan 8.360 nan 0.000 0.510 97 G N 0.456 109.317 108.800 0.102 0.000 2.176 97 G HA2 -0.317 3.644 3.960 0.001 0.000 0.253 97 G HA3 -0.317 3.644 3.960 0.001 0.000 0.253 97 G C -0.014 174.901 174.900 0.025 0.000 0.979 97 G CA 0.073 45.214 45.100 0.069 0.000 0.641 97 G HN 0.292 nan 8.290 nan 0.000 0.530 98 Q N -0.447 119.349 119.800 -0.006 0.000 2.337 98 Q HA 0.554 4.894 4.340 0.001 0.000 0.266 98 Q C 0.821 176.614 176.000 -0.344 0.000 1.023 98 Q CA -0.445 55.238 55.803 -0.201 0.000 0.829 98 Q CB 1.824 30.449 28.738 -0.188 0.000 1.306 98 Q HN 0.419 nan 8.270 nan 0.000 0.449 99 G N 2.415 110.889 108.800 -0.543 0.000 2.990 99 G HA2 0.114 4.074 3.960 0.001 0.000 0.256 99 G HA3 0.114 4.074 3.960 0.001 0.000 0.256 99 G C -0.797 173.735 174.900 -0.614 0.000 0.798 99 G CA 0.328 45.051 45.100 -0.629 0.000 2.012 99 G HN 0.256 nan 8.290 nan 0.000 0.598 100 F N -0.201 119.835 119.950 0.143 0.000 2.507 100 F HA 0.560 5.087 4.527 0.001 0.000 0.325 100 F C 0.035 176.031 175.800 0.325 0.000 1.116 100 F CA -2.209 55.902 58.000 0.185 0.000 0.930 100 F CB 2.084 41.139 39.000 0.092 0.000 1.146 100 F HN 0.052 nan 8.300 nan 0.000 0.447 101 I N 2.689 123.574 120.570 0.524 0.000 2.499 101 I HA 0.484 4.655 4.170 0.001 0.000 0.288 101 I C 0.037 176.274 176.117 0.200 0.000 1.048 101 I CA -0.376 61.137 61.300 0.354 0.000 1.062 101 I CB 1.498 39.721 38.000 0.372 0.000 1.238 101 I HN 0.685 nan 8.210 nan 0.000 0.426 102 S N 4.985 120.752 115.700 0.113 0.000 2.617 102 S HA 0.295 4.765 4.470 0.001 0.000 0.255 102 S C 1.224 175.805 174.600 -0.032 0.000 1.318 102 S CA 0.210 58.421 58.200 0.018 0.000 0.978 102 S CB 1.031 64.228 63.200 -0.004 0.000 0.961 102 S HN 0.878 nan 8.310 nan 0.000 0.582 103 G N 0.705 109.459 108.800 -0.076 0.000 2.524 103 G HA2 0.039 3.999 3.960 0.001 0.000 0.215 103 G HA3 0.039 3.999 3.960 0.001 0.000 0.215 103 G C 1.710 176.520 174.900 -0.150 0.000 1.239 103 G CA 1.057 46.089 45.100 -0.114 0.000 0.798 103 G HN 1.198 nan 8.290 nan 0.000 0.557 104 A N 0.481 123.197 122.820 -0.173 0.000 1.881 104 A HA -0.183 4.137 4.320 0.001 0.000 0.219 104 A C 2.226 179.580 177.584 -0.383 0.000 1.215 104 A CA 2.353 54.204 52.037 -0.310 0.000 0.648 104 A CB -0.652 18.205 19.000 -0.238 0.000 0.832 104 A HN 0.326 nan 8.150 nan 0.000 0.455 105 E N -0.812 119.277 120.200 -0.185 0.000 2.171 105 E HA -0.191 4.160 4.350 0.001 0.000 0.197 105 E C 1.937 178.466 176.600 -0.118 0.000 0.997 105 E CA 1.348 57.688 56.400 -0.100 0.000 0.810 105 E CB -0.397 29.309 29.700 0.010 0.000 0.738 105 E HN 0.525 nan 8.360 nan 0.000 0.467 106 L N 1.494 122.661 121.223 -0.094 0.000 2.027 106 L HA -0.137 4.204 4.340 0.001 0.000 0.206 106 L C 2.265 179.104 176.870 -0.052 0.000 1.074 106 L CA 1.869 56.681 54.840 -0.047 0.000 0.745 106 L CB -0.340 41.683 42.059 -0.060 0.000 0.898 106 L HN 0.038 nan 8.230 nan 0.000 0.433 107 R N -2.720 117.724 120.500 -0.092 0.000 2.299 107 R HA -0.016 4.325 4.340 0.001 0.000 0.197 107 R C 1.638 177.981 176.300 0.072 0.000 0.971 107 R CA 0.542 56.628 56.100 -0.023 0.000 1.030 107 R CB -0.589 29.689 30.300 -0.037 0.000 0.932 107 R HN 0.356 nan 8.270 nan 0.000 0.477 108 H N 1.229 120.263 119.070 -0.061 0.000 2.317 108 H HA -0.016 4.541 4.556 0.001 0.000 0.304 108 H C 2.164 177.428 175.328 -0.106 0.000 1.067 108 H CA 1.620 57.630 56.048 -0.063 0.000 1.352 108 H CB -0.305 29.426 29.762 -0.052 0.000 1.398 108 H HN 0.174 nan 8.280 nan 0.000 0.510 109 V N -0.387 119.479 119.914 -0.080 0.000 3.330 109 V HA -0.066 4.055 4.120 0.001 0.000 0.273 109 V C 1.745 177.747 176.094 -0.154 0.000 1.179 109 V CA 1.230 63.377 62.300 -0.254 0.000 1.174 109 V CB -0.932 30.422 31.823 -0.782 0.000 0.794 109 V HN 0.242 nan 8.190 nan 0.000 0.527 110 L N 0.601 121.801 121.223 -0.039 0.000 2.515 110 L HA 0.114 4.455 4.340 0.001 0.000 0.223 110 L C 2.468 179.349 176.870 0.018 0.000 1.079 110 L CA 1.234 56.080 54.840 0.011 0.000 0.857 110 L CB -0.021 42.090 42.059 0.086 0.000 1.050 110 L HN 0.606 nan 8.230 nan 0.000 0.476 111 T N -4.797 109.772 114.554 0.026 0.000 2.969 111 T HA 0.216 4.566 4.350 0.001 0.000 0.250 111 T C 1.544 176.247 174.700 0.004 0.000 1.021 111 T CA 0.539 62.655 62.100 0.026 0.000 1.003 111 T CB 0.483 69.378 68.868 0.046 0.000 1.040 111 T HN 0.096 nan 8.240 nan 0.000 0.492 112 A N 0.338 123.152 122.820 -0.010 0.000 2.195 112 A HA 0.688 5.008 4.320 0.001 0.000 0.210 112 A C 0.643 178.215 177.584 -0.020 0.000 1.165 112 A CA 0.110 52.128 52.037 -0.032 0.000 0.806 112 A CB -0.153 18.811 19.000 -0.061 0.000 0.847 112 A HN 0.475 nan 8.150 nan 0.000 0.482 113 L N -4.058 117.155 121.223 -0.017 0.000 2.194 113 L HA 0.677 5.018 4.340 0.001 0.000 0.248 113 L C 1.462 178.326 176.870 -0.009 0.000 1.071 113 L CA 0.094 54.926 54.840 -0.012 0.000 0.901 113 L CB 0.872 42.919 42.059 -0.019 0.000 1.497 113 L HN 0.434 nan 8.230 nan 0.000 0.442 114 G N 0.413 109.210 108.800 -0.004 0.000 2.684 114 G HA2 -0.379 3.581 3.960 0.001 0.000 0.332 114 G HA3 -0.379 3.581 3.960 0.001 0.000 0.332 114 G C 0.283 175.188 174.900 0.009 0.000 1.306 114 G CA 0.825 45.926 45.100 0.002 0.000 1.002 114 G HN 0.758 nan 8.290 nan 0.000 0.545 115 E N 1.786 121.993 120.200 0.011 0.000 2.731 115 E HA 0.366 4.716 4.350 0.001 0.000 0.220 115 E C 0.830 177.439 176.600 0.015 0.000 1.087 115 E CA -0.473 55.937 56.400 0.017 0.000 1.020 115 E CB -0.213 29.499 29.700 0.021 0.000 1.339 115 E HN 0.591 nan 8.360 nan 0.000 0.444 116 R N 0.625 121.133 120.500 0.014 0.000 2.503 116 R HA -0.083 4.257 4.340 0.001 0.000 0.271 116 R C -0.266 176.047 176.300 0.023 0.000 0.960 116 R CA 0.048 56.158 56.100 0.016 0.000 1.104 116 R CB 0.100 30.409 30.300 0.015 0.000 0.879 116 R HN 0.191 nan 8.270 nan 0.000 0.420 117 L N 1.658 122.897 121.223 0.026 0.000 2.334 117 L HA 0.268 4.609 4.340 0.001 0.000 0.276 117 L C -0.052 176.839 176.870 0.035 0.000 1.014 117 L CA -0.175 54.684 54.840 0.032 0.000 0.815 117 L CB 1.921 44.004 42.059 0.039 0.000 1.268 117 L HN 0.917 nan 8.230 nan 0.000 0.428 118 S N 1.045 116.767 115.700 0.035 0.000 2.576 118 S HA 0.064 4.534 4.470 0.001 0.000 0.276 118 S C 0.730 175.351 174.600 0.035 0.000 1.339 118 S CA -0.241 57.980 58.200 0.034 0.000 1.039 118 S CB 0.444 63.664 63.200 0.034 0.000 0.902 118 S HN 0.694 nan 8.310 nan 0.000 0.516 119 D N 0.857 121.277 120.400 0.034 0.000 2.411 119 D HA -0.048 4.592 4.640 0.001 0.000 0.226 119 D C 1.019 177.335 176.300 0.027 0.000 0.988 119 D CA 1.027 55.047 54.000 0.034 0.000 0.938 119 D CB 0.142 40.963 40.800 0.035 0.000 0.883 119 D HN 0.667 nan 8.370 nan 0.000 0.525 120 E N -0.748 119.467 120.200 0.026 0.000 2.413 120 E HA 0.047 4.397 4.350 0.001 0.000 0.203 120 E C 1.096 177.711 176.600 0.025 0.000 0.957 120 E CA 0.196 56.608 56.400 0.022 0.000 0.950 120 E CB 0.212 29.924 29.700 0.020 0.000 0.957 120 E HN 0.176 nan 8.360 nan 0.000 0.497 121 D N -0.109 120.310 120.400 0.032 0.000 2.183 121 D HA -0.058 4.583 4.640 0.001 0.000 0.203 121 D C 1.640 177.969 176.300 0.048 0.000 0.969 121 D CA 0.607 54.630 54.000 0.038 0.000 0.842 121 D CB 0.240 41.064 40.800 0.039 0.000 0.957 121 D HN 0.021 nan 8.370 nan 0.000 0.484 122 V N 0.833 120.776 119.914 0.048 0.000 2.719 122 V HA -0.142 3.978 4.120 0.001 0.000 0.252 122 V C 1.431 177.540 176.094 0.024 0.000 1.065 122 V CA 1.328 63.659 62.300 0.052 0.000 1.086 122 V CB -0.385 31.464 31.823 0.043 0.000 0.700 122 V HN 0.016 nan 8.190 nan 0.000 0.467 123 D N -0.299 120.109 120.400 0.014 0.000 2.149 123 D HA -0.116 4.524 4.640 0.001 0.000 0.201 123 D C 2.290 178.596 176.300 0.010 0.000 0.972 123 D CA 0.745 54.746 54.000 0.001 0.000 0.835 123 D CB 0.014 40.814 40.800 -0.000 0.000 0.966 123 D HN 0.311 nan 8.370 nan 0.000 0.476 124 E N 0.199 120.413 120.200 0.022 0.000 2.107 124 E HA -0.099 4.251 4.350 0.001 0.000 0.191 124 E C 2.030 178.658 176.600 0.046 0.000 0.982 124 E CA 0.283 56.699 56.400 0.027 0.000 0.809 124 E CB -0.058 29.657 29.700 0.026 0.000 0.756 124 E HN 0.270 nan 8.360 nan 0.000 0.459 125 I N 1.384 121.998 120.570 0.073 0.000 2.394 125 I HA -0.162 4.008 4.170 0.001 0.000 0.251 125 I C 1.800 177.999 176.117 0.136 0.000 1.136 125 I CA 0.858 62.228 61.300 0.117 0.000 1.425 125 I CB -0.166 37.938 38.000 0.173 0.000 1.079 125 I HN -0.019 nan 8.210 nan 0.000 0.425 126 I N 1.185 121.803 120.570 0.079 0.000 3.555 126 I HA -0.168 4.003 4.170 0.001 0.000 0.304 126 I C 1.929 178.055 176.117 0.015 0.000 1.246 126 I CA 0.367 61.676 61.300 0.015 0.000 1.220 126 I CB -0.755 37.203 38.000 -0.070 0.000 1.001 126 I HN 0.335 nan 8.210 nan 0.000 0.513 127 K N 1.275 121.694 120.400 0.032 0.000 2.005 127 K HA 0.031 4.351 4.320 0.001 0.000 0.206 127 K C 0.567 177.180 176.600 0.022 0.000 1.044 127 K CA 0.841 57.140 56.287 0.021 0.000 0.942 127 K CB 0.172 32.684 32.500 0.022 0.000 0.727 127 K HN 0.125 nan 8.250 nan 0.000 0.439 128 L N 1.610 122.854 121.223 0.035 0.000 2.628 128 L HA 0.279 4.620 4.340 0.001 0.000 0.258 128 L C -1.134 175.768 176.870 0.054 0.000 1.027 128 L CA 0.205 55.067 54.840 0.036 0.000 0.910 128 L CB 1.728 43.803 42.059 0.027 0.000 1.157 128 L HN 0.653 nan 8.230 nan 0.000 0.452 129 T N -0.537 114.053 114.554 0.061 0.000 2.168 129 T HA 0.489 4.839 4.350 0.001 0.000 0.169 129 T C 0.061 174.792 174.700 0.053 0.000 0.707 129 T CA 0.462 62.612 62.100 0.083 0.000 1.189 129 T CB 0.952 69.911 68.868 0.152 0.000 2.706 129 T HN 0.320 nan 8.240 nan 0.000 0.405 130 D N -0.900 119.525 120.400 0.041 0.000 1.847 130 D HA 0.193 4.833 4.640 0.001 0.000 0.433 130 D C 0.257 176.556 176.300 -0.002 0.000 1.046 130 D CA -0.568 53.444 54.000 0.019 0.000 1.009 130 D CB -0.300 40.513 40.800 0.021 0.000 1.834 130 D HN 0.349 nan 8.370 nan 0.000 0.542 131 L N 1.693 122.911 121.223 -0.009 0.000 4.037 131 L HA -0.167 4.174 4.340 0.001 0.000 0.495 131 L C -0.198 176.641 176.870 -0.052 0.000 1.050 131 L CA 0.967 55.778 54.840 -0.049 0.000 0.670 131 L CB -0.878 41.113 42.059 -0.113 0.000 1.178 131 L HN 0.518 nan 8.230 nan 0.000 0.733 132 Q N 2.178 121.960 119.800 -0.029 0.000 2.337 132 Q HA 0.052 4.392 4.340 0.001 0.000 0.255 132 Q C 0.447 176.423 176.000 -0.039 0.000 1.205 132 Q CA 0.467 56.254 55.803 -0.025 0.000 0.902 132 Q CB 0.380 29.113 28.738 -0.007 0.000 1.433 132 Q HN 0.482 nan 8.270 nan 0.000 0.471 133 E N 2.152 122.318 120.200 -0.056 0.000 2.331 133 E HA 0.035 4.385 4.350 0.001 0.000 0.272 133 E C -0.538 176.014 176.600 -0.080 0.000 1.036 133 E CA -0.524 55.831 56.400 -0.075 0.000 0.864 133 E CB 0.861 30.511 29.700 -0.083 0.000 1.035 133 E HN 0.427 nan 8.360 nan 0.000 0.408 134 D N 1.508 121.837 120.400 -0.118 0.000 2.278 134 D HA -0.104 4.537 4.640 0.001 0.000 0.236 134 D C 0.914 177.144 176.300 -0.115 0.000 1.360 134 D CA 0.027 53.939 54.000 -0.146 0.000 0.914 134 D CB 0.496 41.132 40.800 -0.273 0.000 1.190 134 D HN 0.264 nan 8.370 nan 0.000 0.501 135 L N 0.495 121.651 121.223 -0.111 0.000 2.131 135 L HA -0.015 4.325 4.340 0.001 0.000 0.206 135 L C 1.746 178.559 176.870 -0.095 0.000 1.087 135 L CA 1.566 56.355 54.840 -0.084 0.000 0.767 135 L CB -0.439 41.579 42.059 -0.068 0.000 0.917 135 L HN 0.340 nan 8.230 nan 0.000 0.441 136 E N -0.096 120.024 120.200 -0.134 0.000 2.338 136 E HA 0.083 4.433 4.350 0.001 0.000 0.197 136 E C 1.460 177.984 176.600 -0.126 0.000 1.007 136 E CA 0.833 57.153 56.400 -0.133 0.000 0.849 136 E CB -0.314 29.274 29.700 -0.186 0.000 0.774 136 E HN 0.451 nan 8.360 nan 0.000 0.506 137 G N 0.327 109.045 108.800 -0.138 0.000 2.131 137 G HA2 -0.236 3.724 3.960 0.001 0.000 0.223 137 G HA3 -0.236 3.724 3.960 0.001 0.000 0.223 137 G C -0.171 174.651 174.900 -0.130 0.000 0.990 137 G CA -0.108 44.923 45.100 -0.115 0.000 0.671 137 G HN 0.132 nan 8.290 nan 0.000 0.521 138 N N -0.184 118.394 118.700 -0.202 0.000 2.508 138 N HA 0.699 5.440 4.740 0.001 0.000 0.285 138 N C 0.631 176.055 175.510 -0.142 0.000 1.144 138 N CA 0.339 53.258 53.050 -0.219 0.000 0.978 138 N CB 2.188 40.346 38.487 -0.548 0.000 1.180 138 N HN 0.836 nan 8.380 nan 0.000 0.484 139 V N -1.670 118.252 119.914 0.013 0.000 3.182 139 V HA 0.606 4.726 4.120 0.001 0.000 0.311 139 V C -0.327 175.943 176.094 0.293 0.000 1.221 139 V CA -0.932 61.409 62.300 0.069 0.000 1.060 139 V CB 1.683 33.486 31.823 -0.034 0.000 1.164 139 V HN 0.370 nan 8.190 nan 0.000 0.466 140 K N 1.267 121.780 120.400 0.189 0.000 2.354 140 K HA 0.298 4.618 4.320 0.001 0.000 0.257 140 K C 0.201 176.793 176.600 -0.014 0.000 1.062 140 K CA -0.374 55.954 56.287 0.067 0.000 0.971 140 K CB 0.898 33.410 32.500 0.020 0.000 1.305 140 K HN 0.901 nan 8.250 nan 0.000 0.449 141 Y N 0.596 120.914 120.300 0.031 0.000 2.465 141 Y HA -0.189 4.361 4.550 0.001 0.000 0.289 141 Y C 1.701 177.523 175.900 -0.130 0.000 1.150 141 Y CA 0.959 58.996 58.100 -0.105 0.000 1.293 141 Y CB -0.298 38.057 38.460 -0.175 0.000 0.977 141 Y HN 0.592 nan 8.280 nan 0.000 0.556 142 E N 0.655 120.752 120.200 -0.171 0.000 2.072 142 E HA -0.184 4.166 4.350 0.001 0.000 0.190 142 E C 1.610 178.271 176.600 0.102 0.000 0.982 142 E CA 1.024 57.417 56.400 -0.012 0.000 0.803 142 E CB -0.144 29.536 29.700 -0.034 0.000 0.755 142 E HN 0.580 nan 8.360 nan 0.000 0.453 143 D N -0.046 120.390 120.400 0.060 0.000 2.092 143 D HA -0.173 4.467 4.640 0.001 0.000 0.193 143 D C 1.801 178.187 176.300 0.144 0.000 0.994 143 D CA 0.971 55.029 54.000 0.098 0.000 0.828 143 D CB -0.195 40.653 40.800 0.080 0.000 0.963 143 D HN 0.174 nan 8.370 nan 0.000 0.450 144 F N 1.872 121.793 119.950 -0.047 0.000 2.126 144 F HA -0.194 4.333 4.527 0.001 0.000 0.299 144 F C 2.171 177.926 175.800 -0.076 0.000 1.096 144 F CA 0.774 58.728 58.000 -0.077 0.000 1.255 144 F CB -0.642 38.273 39.000 -0.142 0.000 0.997 144 F HN -0.230 nan 8.300 nan 0.000 0.479 145 V N 0.699 120.509 119.914 -0.174 0.000 2.261 145 V HA -0.313 3.807 4.120 0.001 0.000 0.246 145 V C 2.516 178.640 176.094 0.050 0.000 1.047 145 V CA 2.250 64.431 62.300 -0.198 0.000 1.015 145 V CB -0.678 31.057 31.823 -0.148 0.000 0.642 145 V HN 0.234 nan 8.190 nan 0.000 0.446 146 K N -0.087 120.447 120.400 0.224 0.000 2.044 146 K HA -0.230 4.091 4.320 0.001 0.000 0.210 146 K C 2.277 178.933 176.600 0.094 0.000 1.049 146 K CA 1.705 58.119 56.287 0.211 0.000 0.927 146 K CB -0.254 32.348 32.500 0.170 0.000 0.713 146 K HN 0.423 nan 8.250 nan 0.000 0.443 147 K N 0.499 120.938 120.400 0.065 0.000 2.001 147 K HA -0.103 4.218 4.320 0.001 0.000 0.208 147 K C 2.194 178.806 176.600 0.019 0.000 1.048 147 K CA 1.228 57.546 56.287 0.052 0.000 0.932 147 K CB -0.342 32.208 32.500 0.083 0.000 0.715 147 K HN -0.047 nan 8.250 nan 0.000 0.437 148 V N 1.979 121.861 119.914 -0.054 0.000 2.332 148 V HA -0.274 3.846 4.120 0.001 0.000 0.248 148 V C 2.366 178.442 176.094 -0.030 0.000 1.055 148 V CA 1.712 63.951 62.300 -0.101 0.000 1.038 148 V CB -0.387 31.234 31.823 -0.337 0.000 0.651 148 V HN 0.365 nan 8.190 nan 0.000 0.450 149 M N -0.294 119.312 119.600 0.011 0.000 2.213 149 M HA -0.082 4.399 4.480 0.001 0.000 0.263 149 M C 1.644 177.986 176.300 0.070 0.000 1.062 149 M CA 1.578 56.931 55.300 0.088 0.000 1.105 149 M CB -0.410 32.301 32.600 0.185 0.000 1.385 149 M HN 0.352 nan 8.290 nan 0.000 0.417 150 A N 1.517 124.368 122.820 0.051 0.000 2.711 150 A HA 0.427 4.747 4.320 0.001 0.000 0.242 150 A C 1.152 178.758 177.584 0.037 0.000 1.607 150 A CA 0.502 52.563 52.037 0.041 0.000 1.370 150 A CB -1.764 17.255 19.000 0.032 0.000 0.934 150 A HN 0.639 nan 8.150 nan 0.000 0.628 151 G N 0.917 109.742 108.800 0.042 0.000 2.633 151 G HA2 -0.229 3.732 3.960 0.001 0.000 0.263 151 G HA3 -0.229 3.732 3.960 0.001 0.000 0.263 151 G C -1.652 173.268 174.900 0.034 0.000 1.310 151 G CA -0.171 44.954 45.100 0.040 0.000 0.914 151 G HN 0.616 nan 8.290 nan 0.000 0.569 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.119 63.100 0.032 0.000 0.800 152 P CB 0.000 31.718 31.700 0.031 0.000 0.726