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 3c79_1_E DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SXMYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RR 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.374 176.300 0.123 0.000 2.045 -3 D CA 0.000 54.031 54.000 0.051 0.000 0.868 -3 D CB 0.000 40.828 40.800 0.047 0.000 0.688 -2 D N 1.153 121.619 120.400 0.110 0.000 2.310 -2 D HA -0.032 4.608 4.640 -0.000 0.000 0.212 -2 D C 1.674 178.046 176.300 0.120 0.000 0.965 -2 D CA 0.867 54.944 54.000 0.129 0.000 0.879 -2 D CB 0.209 41.039 40.800 0.051 0.000 0.921 -2 D HN 0.224 nan 8.370 nan 0.000 0.510 -1 K N -0.247 120.197 120.400 0.073 0.000 2.296 -1 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 -1 K C 1.652 178.267 176.600 0.026 0.000 1.048 -1 K CA 0.280 56.593 56.287 0.044 0.000 0.966 -1 K CB 0.171 32.687 32.500 0.026 0.000 0.754 -1 K HN 0.115 nan 8.250 nan 0.000 0.466 0 L N 0.246 121.473 121.223 0.006 0.000 2.109 0 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 0 L C 2.314 179.139 176.870 -0.076 0.000 1.086 0 L CA 1.143 55.947 54.840 -0.060 0.000 0.760 0 L CB -0.366 41.623 42.059 -0.117 0.000 0.910 0 L HN 0.275 nan 8.230 nan 0.000 0.437 1 H N -0.601 118.462 119.070 -0.011 0.000 2.293 1 H HA -0.147 4.408 4.556 -0.000 0.000 0.300 1 H C 2.560 177.881 175.328 -0.012 0.000 1.082 1 H CA 1.942 57.982 56.048 -0.013 0.000 1.308 1 H CB -0.413 29.343 29.762 -0.010 0.000 1.375 1 H HN 0.421 nan 8.280 nan 0.000 0.495 2 S N 0.627 116.403 115.700 0.127 0.000 2.380 2 S HA -0.260 4.210 4.470 -0.000 0.000 0.229 2 S C 2.089 176.707 174.600 0.029 0.000 1.043 2 S CA 1.707 59.948 58.200 0.067 0.000 1.038 2 S CB -0.448 62.784 63.200 0.053 0.000 0.872 2 S HN 0.442 nan 8.310 nan 0.000 0.456 3 Q N 0.723 120.530 119.800 0.012 0.000 2.123 3 Q HA 0.075 4.415 4.340 -0.000 0.000 0.199 3 Q C 2.432 178.410 176.000 -0.037 0.000 0.966 3 Q CA 1.185 56.977 55.803 -0.019 0.000 0.845 3 Q CB -0.409 28.316 28.738 -0.022 0.000 0.907 3 Q HN 0.785 nan 8.270 nan 0.000 0.439 4 A N 0.736 123.538 122.820 -0.030 0.000 1.968 4 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 4 A C 1.712 179.282 177.584 -0.023 0.000 1.169 4 A CA 0.999 53.014 52.037 -0.037 0.000 0.638 4 A CB -0.373 18.599 19.000 -0.046 0.000 0.812 4 A HN 0.339 nan 8.150 nan 0.000 0.446 5 N N 0.036 118.742 118.700 0.009 0.000 2.069 5 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 5 N C 1.653 177.153 175.510 -0.017 0.000 1.031 5 N CA 1.583 54.657 53.050 0.039 0.000 0.852 5 N CB -0.477 38.050 38.487 0.068 0.000 1.018 5 N HN 0.398 nan 8.380 nan 0.000 0.423 6 L N 1.313 122.477 121.223 -0.098 0.000 2.017 6 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 6 L C 2.204 178.885 176.870 -0.315 0.000 1.073 6 L CA 1.468 56.160 54.840 -0.245 0.000 0.745 6 L CB -0.665 41.283 42.059 -0.186 0.000 0.894 6 L HN 0.132 nan 8.230 nan 0.000 0.432 7 M N -1.278 118.205 119.600 -0.194 0.000 2.175 7 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 7 M C 2.436 178.621 176.300 -0.192 0.000 1.063 7 M CA 1.652 56.842 55.300 -0.184 0.000 1.119 7 M CB -0.341 32.195 32.600 -0.107 0.000 1.377 7 M HN 0.196 nan 8.290 nan 0.000 0.415 8 R N 0.535 120.960 120.500 -0.126 0.000 2.075 8 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 8 R C 2.128 178.353 176.300 -0.126 0.000 1.126 8 R CA 1.286 57.350 56.100 -0.060 0.000 0.963 8 R CB -0.323 30.000 30.300 0.038 0.000 0.858 8 R HN 0.241 nan 8.270 nan 0.000 0.435 9 L N 1.476 122.520 121.223 -0.299 0.000 2.012 9 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 9 L C 1.842 178.192 176.870 -0.867 0.000 1.073 9 L CA 1.952 56.287 54.840 -0.841 0.000 0.748 9 L CB -0.538 40.802 42.059 -1.198 0.000 0.891 9 L HN -0.011 nan 8.230 nan 0.000 0.431 10 K N -0.402 119.484 120.400 -0.857 0.000 2.015 10 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 10 K C 2.223 178.414 176.600 -0.680 0.000 1.052 10 K CA 1.995 57.715 56.287 -0.945 0.000 0.937 10 K CB -0.866 31.296 32.500 -0.564 0.000 0.719 10 K HN 0.350 nan 8.250 nan 0.000 0.446 11 S N 1.013 116.515 115.700 -0.329 0.000 2.377 11 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 11 S C 1.476 175.978 174.600 -0.162 0.000 1.042 11 S CA 1.985 60.092 58.200 -0.155 0.000 1.086 11 S CB -0.625 62.524 63.200 -0.085 0.000 0.995 11 S HN 0.336 nan 8.310 nan 0.000 0.428 12 D N 0.878 121.176 120.400 -0.171 0.000 2.228 12 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 12 D C 1.688 177.912 176.300 -0.126 0.000 0.988 12 D CA 0.737 54.683 54.000 -0.090 0.000 0.864 12 D CB -0.218 40.591 40.800 0.016 0.000 0.928 12 D HN 0.344 nan 8.370 nan 0.000 0.469 13 L N -1.376 119.660 121.223 -0.310 0.000 2.298 13 L HA 0.089 4.429 4.340 -0.000 0.000 0.209 13 L C 1.993 178.871 176.870 0.013 0.000 1.084 13 L CA 0.270 54.973 54.840 -0.228 0.000 0.816 13 L CB -0.082 41.715 42.059 -0.437 0.000 0.967 13 L HN 0.005 nan 8.230 nan 0.000 0.460 14 F N 0.602 120.550 119.950 -0.003 0.000 2.148 14 F HA -0.038 4.489 4.527 0.000 0.000 0.285 14 F C 1.520 177.342 175.800 0.036 0.000 1.092 14 F CA 0.023 58.040 58.000 0.029 0.000 1.218 14 F CB -0.213 38.797 39.000 0.016 0.000 1.059 14 F HN 0.160 nan 8.300 nan 0.000 0.490 15 N N 1.803 120.624 118.700 0.203 0.000 2.878 15 N HA 0.197 4.937 4.740 -0.000 0.000 0.282 15 N C -0.959 174.602 175.510 0.086 0.000 1.284 15 N CA 0.250 53.373 53.050 0.122 0.000 1.053 15 N CB 0.116 38.656 38.487 0.088 0.000 1.382 15 N HN 0.308 nan 8.380 nan 0.000 0.529 16 R N -0.825 119.734 120.500 0.097 0.000 2.725 16 R HA 0.201 4.541 4.340 -0.000 0.000 0.254 16 R C -0.460 175.896 176.300 0.094 0.000 1.076 16 R CA -0.496 55.651 56.100 0.078 0.000 0.940 16 R CB 0.861 31.193 30.300 0.055 0.000 1.260 16 R HN 0.044 nan 8.270 nan 0.000 0.466 20 Y N 5.010 125.348 120.300 0.062 0.000 2.320 20 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 20 Y C -1.524 174.381 175.900 0.007 0.000 1.055 20 Y CA -0.762 57.348 58.100 0.016 0.000 1.143 20 Y CB 1.198 39.670 38.460 0.020 0.000 1.193 20 Y HN 0.392 nan 8.280 nan 0.000 0.477 21 P HA 0.322 nan 4.420 nan 0.000 0.278 21 P C -0.082 176.867 177.300 -0.586 0.000 1.502 21 P CA 0.449 63.311 63.100 -0.395 0.000 1.114 21 P CB 0.505 32.059 31.700 -0.245 0.000 1.541 22 G N 2.361 110.322 108.800 -1.398 0.000 2.795 22 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.664 22 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.664 22 G C -3.108 171.093 174.900 -1.165 0.000 1.381 22 G CA -0.792 43.443 45.100 -1.443 0.000 0.853 22 G HN 0.190 nan 8.290 nan 0.000 0.545 23 P HA 0.510 nan 4.420 nan 0.000 0.276 23 P C 0.199 177.320 177.300 -0.298 0.000 1.252 23 P CA 0.717 63.518 63.100 -0.498 0.000 0.802 23 P CB 1.609 32.983 31.700 -0.544 0.000 1.035 24 T N -2.795 111.667 114.554 -0.153 0.000 2.778 24 T HA 0.314 4.664 4.350 -0.000 0.000 0.293 24 T C 1.092 175.777 174.700 -0.024 0.000 1.144 24 T CA -0.812 61.261 62.100 -0.045 0.000 1.010 24 T CB 1.253 70.099 68.868 -0.037 0.000 1.325 24 T HN 0.194 nan 8.240 nan 0.000 0.515 25 K N 0.072 120.470 120.400 -0.003 0.000 2.103 25 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 25 K C 1.274 177.842 176.600 -0.053 0.000 1.048 25 K CA 1.820 58.089 56.287 -0.031 0.000 0.930 25 K CB -0.291 32.163 32.500 -0.078 0.000 0.716 25 K HN 0.558 nan 8.250 nan 0.000 0.444 26 D N 0.444 120.817 120.400 -0.045 0.000 2.224 26 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 26 D C 0.300 176.582 176.300 -0.030 0.000 0.965 26 D CA 1.099 55.075 54.000 -0.040 0.000 0.852 26 D CB 0.070 40.850 40.800 -0.033 0.000 0.947 26 D HN 0.138 nan 8.370 nan 0.000 0.494 27 D N -0.137 120.243 120.400 -0.033 0.000 2.849 27 D HA 0.156 4.796 4.640 -0.000 0.000 0.314 27 D C -2.677 173.599 176.300 -0.042 0.000 1.210 27 D CA -1.841 52.144 54.000 -0.024 0.000 0.756 27 D CB 1.052 41.847 40.800 -0.009 0.000 1.222 27 D HN -0.100 nan 8.370 nan 0.000 0.521 28 P HA 0.362 nan 4.420 nan 0.000 0.274 28 P C -0.830 176.446 177.300 -0.040 0.000 1.256 28 P CA -0.767 62.308 63.100 -0.042 0.000 0.795 28 P CB 1.343 33.047 31.700 0.007 0.000 1.038 29 L N 0.052 121.244 121.223 -0.053 0.000 2.409 29 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 29 L C -0.964 175.915 176.870 0.016 0.000 0.992 29 L CA -0.103 54.720 54.840 -0.029 0.000 0.817 29 L CB 2.165 44.157 42.059 -0.111 0.000 1.350 29 L HN 0.262 nan 8.230 nan 0.000 0.411 30 T N 3.066 117.658 114.554 0.063 0.000 2.779 30 T HA 0.609 4.959 4.350 -0.000 0.000 0.280 30 T C -0.810 173.976 174.700 0.144 0.000 0.987 30 T CA -0.394 61.757 62.100 0.084 0.000 0.966 30 T CB 1.396 70.306 68.868 0.070 0.000 0.933 30 T HN 0.346 nan 8.240 nan 0.000 0.442 31 V N 4.091 124.089 119.914 0.140 0.000 2.370 31 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 31 V C 0.522 176.700 176.094 0.140 0.000 1.029 31 V CA -0.666 61.748 62.300 0.189 0.000 0.870 31 V CB 1.408 33.322 31.823 0.151 0.000 0.984 31 V HN 0.957 nan 8.190 nan 0.000 0.451 32 T N 7.306 121.947 114.554 0.145 0.000 2.780 32 T HA 0.591 4.940 4.350 -0.000 0.000 0.294 32 T C -0.202 174.526 174.700 0.047 0.000 0.949 32 T CA -0.131 62.016 62.100 0.079 0.000 1.074 32 T CB 0.406 69.311 68.868 0.061 0.000 0.910 32 T HN 0.338 nan 8.240 nan 0.000 0.501 33 L N 2.388 123.604 121.223 -0.010 0.000 2.342 33 L HA 0.860 5.200 4.340 -0.000 0.000 0.271 33 L C 0.556 177.323 176.870 -0.173 0.000 1.008 33 L CA -0.950 53.811 54.840 -0.133 0.000 0.818 33 L CB 2.055 44.014 42.059 -0.167 0.000 1.296 33 L HN 0.773 nan 8.230 nan 0.000 0.427 34 G N 1.159 109.766 108.800 -0.322 0.000 2.719 34 G HA2 0.660 4.620 3.960 -0.000 0.000 0.298 34 G HA3 0.660 4.620 3.960 -0.000 0.000 0.298 34 G C -1.703 172.918 174.900 -0.466 0.000 1.411 34 G CA -0.358 44.592 45.100 -0.252 0.000 0.991 34 G HN 0.235 nan 8.290 nan 0.000 0.509 35 F N 0.631 120.484 119.950 -0.162 0.000 2.421 35 F HA 0.569 5.095 4.527 -0.000 0.000 0.337 35 F C 0.672 176.360 175.800 -0.186 0.000 1.105 35 F CA -0.494 57.382 58.000 -0.208 0.000 1.049 35 F CB 2.803 41.601 39.000 -0.337 0.000 1.139 35 F HN 0.209 nan 8.300 nan 0.000 0.479 36 T N 4.692 119.172 114.554 -0.124 0.000 2.809 36 T HA 0.343 4.693 4.350 -0.000 0.000 0.296 36 T C -0.849 173.728 174.700 -0.206 0.000 1.015 36 T CA -0.430 61.496 62.100 -0.291 0.000 0.954 36 T CB 0.746 69.155 68.868 -0.765 0.000 0.950 36 T HN 0.302 nan 8.240 nan 0.000 0.450 37 L N 4.076 125.287 121.223 -0.019 0.000 2.281 37 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 37 L C 1.056 178.032 176.870 0.176 0.000 1.074 37 L CA 0.433 55.346 54.840 0.120 0.000 0.817 37 L CB 0.852 42.990 42.059 0.133 0.000 1.168 37 L HN 0.636 nan 8.230 nan 0.000 0.434 38 Q N 1.817 121.687 119.800 0.117 0.000 2.349 38 Q HA 0.204 4.544 4.340 -0.000 0.000 0.209 38 Q C -0.507 175.392 176.000 -0.168 0.000 0.920 38 Q CA 0.442 56.253 55.803 0.014 0.000 0.901 38 Q CB 0.718 29.450 28.738 -0.010 0.000 1.021 38 Q HN 0.684 nan 8.270 nan 0.000 0.519 39 D N -0.958 119.428 120.400 -0.023 0.000 2.787 39 D HA 0.247 4.886 4.640 -0.000 0.000 0.215 39 D C -1.560 174.846 176.300 0.176 0.000 1.246 39 D CA -0.381 53.571 54.000 -0.080 0.000 0.798 39 D CB 1.483 42.244 40.800 -0.066 0.000 1.649 39 D HN -0.053 nan 8.370 nan 0.000 0.507 40 I N 3.686 124.430 120.570 0.289 0.000 2.322 40 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 40 I C 1.328 177.569 176.117 0.207 0.000 1.060 40 I CA -0.487 60.903 61.300 0.151 0.000 1.309 40 I CB 1.416 39.388 38.000 -0.048 0.000 1.415 40 I HN 0.268 nan 8.210 nan 0.000 0.492 41 V N 5.250 125.240 119.914 0.128 0.000 2.500 41 V HA 0.040 4.160 4.120 -0.000 0.000 0.243 41 V C 0.707 176.918 176.094 0.194 0.000 1.039 41 V CA 1.107 63.497 62.300 0.150 0.000 1.053 41 V CB -0.277 31.597 31.823 0.085 0.000 0.695 41 V HN 0.725 nan 8.190 nan 0.000 0.463 42 K N -0.309 120.165 120.400 0.122 0.000 2.557 42 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 42 K C -1.739 174.856 176.600 -0.009 0.000 0.933 42 K CA -0.270 56.089 56.287 0.121 0.000 0.820 42 K CB 2.146 34.691 32.500 0.075 0.000 1.330 42 K HN 0.120 nan 8.250 nan 0.000 0.432 43 A N 3.147 125.982 122.820 0.024 0.000 2.310 43 A HA 0.326 4.646 4.320 -0.000 0.000 0.304 43 A C -1.461 176.140 177.584 0.027 0.000 1.231 43 A CA -0.577 51.434 52.037 -0.043 0.000 0.799 43 A CB 1.013 19.973 19.000 -0.068 0.000 1.162 43 A HN 0.657 nan 8.150 nan 0.000 0.486 44 D N 2.580 122.971 120.400 -0.014 0.000 2.392 44 D HA 0.277 4.917 4.640 -0.000 0.000 0.228 44 D C 0.969 177.264 176.300 -0.008 0.000 1.074 44 D CA 0.164 54.166 54.000 0.003 0.000 0.838 44 D CB 1.391 42.186 40.800 -0.008 0.000 1.067 44 D HN 0.370 nan 8.370 nan 0.000 0.511 45 S N 1.395 117.100 115.700 0.009 0.000 2.605 45 S HA -0.043 4.427 4.470 -0.000 0.000 0.217 45 S C 1.401 175.998 174.600 -0.005 0.000 0.958 45 S CA 0.211 58.410 58.200 -0.001 0.000 0.919 45 S CB -0.180 63.026 63.200 0.010 0.000 0.780 45 S HN 0.321 nan 8.310 nan 0.000 0.507 46 S N 1.003 116.701 115.700 -0.003 0.000 2.548 46 S HA 0.048 4.518 4.470 -0.000 0.000 0.215 46 S C 1.427 176.020 174.600 -0.013 0.000 0.976 46 S CA 0.536 58.733 58.200 -0.005 0.000 0.908 46 S CB -0.379 62.820 63.200 -0.000 0.000 0.781 46 S HN 0.694 nan 8.310 nan 0.000 0.519 47 T N -2.641 111.901 114.554 -0.021 0.000 3.041 47 T HA 0.288 4.638 4.350 -0.000 0.000 0.276 47 T C 0.066 174.739 174.700 -0.045 0.000 0.948 47 T CA -0.180 61.903 62.100 -0.028 0.000 0.885 47 T CB -0.391 68.460 68.868 -0.027 0.000 1.175 47 T HN 0.185 nan 8.240 nan 0.000 0.529 48 N N 2.005 120.673 118.700 -0.054 0.000 2.727 48 N HA -0.119 4.621 4.740 -0.000 0.000 0.251 48 N C -0.912 174.516 175.510 -0.137 0.000 1.040 48 N CA 0.852 53.854 53.050 -0.081 0.000 0.712 48 N CB -1.213 37.236 38.487 -0.063 0.000 0.912 48 N HN 0.774 nan 8.380 nan 0.000 0.545 49 E N -0.804 119.307 120.200 -0.149 0.000 2.288 49 E HA 0.709 5.059 4.350 -0.000 0.000 0.268 49 E C -0.686 175.764 176.600 -0.250 0.000 0.885 49 E CA -0.880 55.388 56.400 -0.220 0.000 0.767 49 E CB 2.490 32.116 29.700 -0.124 0.000 1.220 49 E HN -0.030 nan 8.360 nan 0.000 0.427 50 V N 2.330 121.998 119.914 -0.410 0.000 2.709 50 V HA 0.270 4.390 4.120 -0.000 0.000 0.308 50 V C -1.261 174.745 176.094 -0.146 0.000 1.062 50 V CA -0.905 61.202 62.300 -0.322 0.000 0.901 50 V CB 2.230 33.784 31.823 -0.449 0.000 1.003 50 V HN 0.637 nan 8.190 nan 0.000 0.425 51 D N 4.432 124.814 120.400 -0.029 0.000 2.193 51 D HA 0.659 5.299 4.640 -0.000 0.000 0.244 51 D C -0.577 175.795 176.300 0.120 0.000 1.064 51 D CA -0.017 54.032 54.000 0.081 0.000 0.845 51 D CB 1.786 42.619 40.800 0.055 0.000 1.148 51 D HN 0.276 nan 8.370 nan 0.000 0.464 52 L N 1.068 122.421 121.223 0.216 0.000 2.354 52 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 52 L C -0.504 176.493 176.870 0.211 0.000 1.005 52 L CA -1.266 53.714 54.840 0.234 0.000 0.819 52 L CB 2.117 44.376 42.059 0.334 0.000 1.311 52 L HN -0.024 nan 8.230 nan 0.000 0.423 53 V N 2.544 122.551 119.914 0.155 0.000 2.417 53 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 53 V C -0.942 175.229 176.094 0.127 0.000 1.024 53 V CA -0.459 61.870 62.300 0.048 0.000 0.861 53 V CB 1.232 33.052 31.823 -0.005 0.000 0.985 53 V HN 0.695 nan 8.190 nan 0.000 0.436 54 Y N 3.986 124.311 120.300 0.041 0.000 2.656 54 Y HA 0.813 5.362 4.550 -0.000 0.000 0.334 54 Y C -1.322 174.608 175.900 0.049 0.000 1.179 54 Y CA -2.016 56.079 58.100 -0.007 0.000 1.050 54 Y CB 1.294 39.774 38.460 0.032 0.000 1.308 54 Y HN 0.615 nan 8.280 nan 0.000 0.456 55 Y N -1.006 119.369 120.300 0.125 0.000 2.562 55 Y HA 0.790 5.339 4.550 -0.000 0.000 0.343 55 Y C -0.961 174.972 175.900 0.055 0.000 1.025 55 Y CA -1.718 56.385 58.100 0.004 0.000 1.082 55 Y CB 2.058 40.459 38.460 -0.097 0.000 1.264 55 Y HN 0.801 nan 8.280 nan 0.000 0.478 56 E N 1.817 122.077 120.200 0.099 0.000 2.155 56 E HA 0.186 4.536 4.350 -0.000 0.000 0.264 56 E C -1.366 175.112 176.600 -0.202 0.000 0.886 56 E CA -0.833 55.413 56.400 -0.256 0.000 0.752 56 E CB 1.322 30.844 29.700 -0.296 0.000 1.133 56 E HN 0.776 nan 8.360 nan 0.000 0.414 57 Q N 3.318 123.002 119.800 -0.195 0.000 2.295 57 Q HA 0.117 4.456 4.340 -0.000 0.000 0.259 57 Q C -0.964 174.973 176.000 -0.105 0.000 0.976 57 Q CA 0.046 55.786 55.803 -0.105 0.000 0.923 57 Q CB 0.833 29.540 28.738 -0.051 0.000 1.185 57 Q HN 0.507 nan 8.270 nan 0.000 0.410 58 Q N 3.829 123.631 119.800 0.003 0.000 2.331 58 Q HA 0.504 4.844 4.340 -0.000 0.000 0.267 58 Q C -0.997 175.152 176.000 0.249 0.000 1.006 58 Q CA -0.488 55.417 55.803 0.169 0.000 0.818 58 Q CB 2.253 31.200 28.738 0.348 0.000 1.276 58 Q HN 0.401 nan 8.270 nan 0.000 0.450 59 R N 2.101 122.750 120.500 0.248 0.000 2.621 59 R HA 0.638 4.978 4.340 -0.000 0.000 0.292 59 R C -1.350 175.169 176.300 0.366 0.000 0.969 59 R CA -0.608 55.578 56.100 0.143 0.000 0.887 59 R CB 1.668 31.982 30.300 0.024 0.000 1.180 59 R HN 0.722 nan 8.270 nan 0.000 0.450 60 W N 0.662 121.995 121.300 0.054 0.000 2.988 60 W HA 0.633 5.294 4.660 0.001 0.000 0.355 60 W C -1.690 174.837 176.519 0.013 0.000 1.233 60 W CA -1.120 56.258 57.345 0.055 0.000 1.176 60 W CB 1.077 30.616 29.460 0.132 0.000 1.477 60 W HN 0.259 nan 8.180 nan 0.000 0.582 61 K N 1.468 121.986 120.400 0.196 0.000 2.482 61 K HA 0.662 4.982 4.320 -0.000 0.000 0.251 61 K C -1.753 174.879 176.600 0.053 0.000 0.936 61 K CA -0.479 55.812 56.287 0.007 0.000 0.791 61 K CB 1.542 34.029 32.500 -0.023 0.000 1.213 61 K HN 0.652 nan 8.250 nan 0.000 0.428 62 L N 4.014 125.224 121.223 -0.023 0.000 2.385 62 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 62 L C 0.548 177.371 176.870 -0.079 0.000 0.990 62 L CA -0.952 53.831 54.840 -0.095 0.000 0.821 62 L CB 1.847 43.774 42.059 -0.222 0.000 1.279 62 L HN 0.718 nan 8.230 nan 0.000 0.412 63 N N 0.406 119.066 118.700 -0.066 0.000 2.149 63 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 63 N C 1.499 177.010 175.510 0.002 0.000 1.019 63 N CA 1.609 54.643 53.050 -0.027 0.000 0.857 63 N CB 0.048 38.529 38.487 -0.009 0.000 0.997 63 N HN 0.651 nan 8.380 nan 0.000 0.426 64 S N -0.287 115.404 115.700 -0.015 0.000 2.571 64 S HA -0.045 4.425 4.470 -0.000 0.000 0.245 64 S C 1.173 175.825 174.600 0.088 0.000 0.976 64 S CA 0.658 58.883 58.200 0.042 0.000 0.954 64 S CB -0.181 63.047 63.200 0.045 0.000 0.756 64 S HN 0.310 nan 8.310 nan 0.000 0.535 65 L N -0.296 120.975 121.223 0.080 0.000 3.016 65 L HA 0.388 4.728 4.340 -0.000 0.000 0.267 65 L C 0.139 177.143 176.870 0.223 0.000 1.182 65 L CA -0.067 54.872 54.840 0.164 0.000 0.997 65 L CB 0.146 42.271 42.059 0.110 0.000 1.354 65 L HN 0.289 nan 8.230 nan 0.000 0.569 66 M N 0.346 120.030 119.600 0.139 0.000 2.288 66 M HA 0.289 4.769 4.480 -0.000 0.000 0.334 66 M C -0.911 175.553 176.300 0.272 0.000 1.150 66 M CA -0.097 55.248 55.300 0.075 0.000 1.118 66 M CB 1.101 33.703 32.600 0.002 0.000 1.501 66 M HN 0.116 nan 8.290 nan 0.000 0.462 67 W N 0.697 122.043 121.300 0.077 0.000 3.213 67 W HA 0.499 5.159 4.660 -0.000 0.000 0.318 67 W C -1.809 174.804 176.519 0.157 0.000 1.248 67 W CA -1.046 56.359 57.345 0.099 0.000 1.187 67 W CB 0.429 29.880 29.460 -0.014 0.000 1.403 67 W HN 0.452 nan 8.180 nan 0.000 0.556 68 D N 3.252 123.840 120.400 0.313 0.000 2.339 68 D HA 0.296 4.936 4.640 -0.000 0.000 0.256 68 D C -1.375 175.131 176.300 0.343 0.000 1.214 68 D CA -2.126 51.989 54.000 0.190 0.000 0.877 68 D CB 1.842 42.731 40.800 0.148 0.000 1.111 68 D HN 0.086 nan 8.370 nan 0.000 0.478 69 P HA -0.122 nan 4.420 nan 0.000 0.215 69 P C 0.576 177.987 177.300 0.184 0.000 1.153 69 P CA 1.256 64.476 63.100 0.201 0.000 0.853 69 P CB 0.076 31.702 31.700 -0.124 0.000 0.788 70 N N -0.390 118.358 118.700 0.080 0.000 2.258 70 N HA -0.190 4.550 4.740 -0.000 0.000 0.187 70 N C 1.643 177.177 175.510 0.040 0.000 1.012 70 N CA 0.596 53.674 53.050 0.047 0.000 0.870 70 N CB -0.378 38.116 38.487 0.012 0.000 0.977 70 N HN 0.307 nan 8.380 nan 0.000 0.434 71 E N -0.595 119.647 120.200 0.070 0.000 2.489 71 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 71 E C -0.397 176.024 176.600 -0.298 0.000 1.057 71 E CA 0.298 56.641 56.400 -0.094 0.000 0.866 71 E CB 0.330 29.957 29.700 -0.121 0.000 0.916 71 E HN 0.504 nan 8.360 nan 0.000 0.500 72 Y N -1.518 118.823 120.300 0.068 0.000 2.750 72 Y HA 0.250 4.800 4.550 -0.000 0.000 0.247 72 Y C 0.756 176.673 175.900 0.029 0.000 1.098 72 Y CA 0.083 58.197 58.100 0.024 0.000 1.120 72 Y CB 1.653 40.108 38.460 -0.010 0.000 1.210 72 Y HN 0.124 nan 8.280 nan 0.000 0.601 73 G N 0.546 109.416 108.800 0.117 0.000 2.176 73 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.232 73 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.232 73 G C 0.432 175.381 174.900 0.080 0.000 0.986 73 G CA 0.102 45.249 45.100 0.078 0.000 0.643 73 G HN 0.376 nan 8.290 nan 0.000 0.522 74 N N -1.165 117.598 118.700 0.106 0.000 2.850 74 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 74 N C 0.560 176.147 175.510 0.129 0.000 1.060 74 N CA 1.357 54.458 53.050 0.085 0.000 0.825 74 N CB -1.407 37.100 38.487 0.034 0.000 1.132 74 N HN 0.754 nan 8.380 nan 0.000 0.564 75 I N 1.592 122.291 120.570 0.214 0.000 2.662 75 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 75 I C 1.922 178.319 176.117 0.467 0.000 1.161 75 I CA 0.876 62.347 61.300 0.285 0.000 1.415 75 I CB 0.592 38.728 38.000 0.227 0.000 1.385 75 I HN 0.188 nan 8.210 nan 0.000 0.552 76 T N 0.408 115.162 114.554 0.334 0.000 2.990 76 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 76 T C -0.056 174.908 174.700 0.439 0.000 1.041 76 T CA -0.049 62.205 62.100 0.256 0.000 1.010 76 T CB -0.057 68.871 68.868 0.101 0.000 1.003 76 T HN 0.730 nan 8.240 nan 0.000 0.499 77 D N 0.482 121.182 120.400 0.501 0.000 2.653 77 D HA 0.539 5.178 4.640 -0.000 0.000 0.258 77 D C -1.008 175.534 176.300 0.403 0.000 1.252 77 D CA -1.102 53.149 54.000 0.420 0.000 0.777 77 D CB 0.675 41.566 40.800 0.153 0.000 1.339 77 D HN 0.306 nan 8.370 nan 0.000 0.422 78 F N -2.395 117.654 119.950 0.165 0.000 2.645 78 F HA 0.805 5.332 4.527 -0.000 0.000 0.310 78 F C -0.983 174.845 175.800 0.046 0.000 1.102 78 F CA -1.323 56.709 58.000 0.054 0.000 0.952 78 F CB 1.409 40.382 39.000 -0.045 0.000 1.326 78 F HN 0.178 nan 8.300 nan 0.000 0.456 79 R N 1.015 121.656 120.500 0.234 0.000 2.357 79 R HA 0.680 5.020 4.340 -0.000 0.000 0.296 79 R C -0.621 175.841 176.300 0.270 0.000 1.052 79 R CA -0.302 55.882 56.100 0.139 0.000 0.988 79 R CB 1.439 31.799 30.300 0.100 0.000 1.025 79 R HN 0.896 nan 8.270 nan 0.000 0.469 80 T N 0.494 115.154 114.554 0.176 0.000 2.923 80 T HA 0.286 4.636 4.350 -0.000 0.000 0.311 80 T C -0.787 173.963 174.700 0.083 0.000 1.183 80 T CA -0.600 61.643 62.100 0.239 0.000 1.020 80 T CB 1.120 70.261 68.868 0.456 0.000 1.165 80 T HN 0.514 nan 8.240 nan 0.000 0.482 81 S N 2.511 118.246 115.700 0.058 0.000 2.552 81 S HA 0.355 4.824 4.470 -0.000 0.000 0.289 81 S C 1.723 176.267 174.600 -0.094 0.000 1.304 81 S CA 0.277 58.468 58.200 -0.015 0.000 1.063 81 S CB 0.214 63.405 63.200 -0.015 0.000 0.848 81 S HN 0.975 nan 8.310 nan 0.000 0.499 82 A N 5.046 127.767 122.820 -0.164 0.000 1.972 82 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 82 A C 2.381 179.839 177.584 -0.210 0.000 1.169 82 A CA 1.626 53.478 52.037 -0.309 0.000 0.635 82 A CB -1.333 17.337 19.000 -0.551 0.000 0.810 82 A HN 1.357 nan 8.150 nan 0.000 0.446 83 A N -0.105 122.632 122.820 -0.139 0.000 2.076 83 A HA -0.158 4.161 4.320 -0.000 0.000 0.220 83 A C 1.399 178.900 177.584 -0.138 0.000 1.160 83 A CA 1.783 53.754 52.037 -0.110 0.000 0.653 83 A CB -0.389 18.568 19.000 -0.071 0.000 0.801 83 A HN 0.448 nan 8.150 nan 0.000 0.455 84 D N -0.776 119.506 120.400 -0.197 0.000 2.350 84 D HA 0.204 4.844 4.640 -0.000 0.000 0.213 84 D C 0.598 176.649 176.300 -0.414 0.000 1.031 84 D CA 0.476 54.254 54.000 -0.370 0.000 0.861 84 D CB 0.078 40.566 40.800 -0.519 0.000 0.926 84 D HN 0.718 nan 8.370 nan 0.000 0.520 85 I N -4.508 115.956 120.570 -0.177 0.000 2.934 85 I HA 0.479 4.649 4.170 -0.000 0.000 0.306 85 I C -0.699 175.494 176.117 0.127 0.000 1.110 85 I CA -1.588 59.717 61.300 0.007 0.000 1.019 85 I CB 1.725 39.780 38.000 0.091 0.000 1.227 85 I HN -0.254 nan 8.210 nan 0.000 0.434 86 W N 4.505 125.882 121.300 0.129 0.000 2.223 86 W HA 0.471 5.130 4.660 -0.001 0.000 0.334 86 W C -0.130 176.451 176.519 0.104 0.000 1.334 86 W CA 0.809 58.243 57.345 0.148 0.000 1.246 86 W CB 0.763 30.415 29.460 0.318 0.000 1.184 86 W HN 0.794 nan 8.180 nan 0.000 0.563 87 T N 4.854 118.769 114.554 -1.065 0.000 2.907 87 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 87 T C -2.619 170.917 174.700 -1.940 0.000 1.043 87 T CA -2.280 59.091 62.100 -1.215 0.000 1.003 87 T CB 1.766 70.338 68.868 -0.492 0.000 1.084 87 T HN 0.318 nan 8.240 nan 0.000 0.483 88 P HA 0.212 nan 4.420 nan 0.000 0.271 88 P C -0.287 176.810 177.300 -0.338 0.000 1.218 88 P CA -0.167 62.395 63.100 -0.896 0.000 0.780 88 P CB 0.493 31.922 31.700 -0.451 0.000 0.901 89 D N 2.418 122.790 120.400 -0.047 0.000 3.085 89 D HA 0.047 4.687 4.640 -0.000 0.000 0.243 89 D C 0.152 176.548 176.300 0.160 0.000 1.232 89 D CA -0.318 53.724 54.000 0.070 0.000 0.913 89 D CB -0.527 40.377 40.800 0.174 0.000 1.108 89 D HN 0.051 nan 8.370 nan 0.000 0.468 90 I N 1.370 122.015 120.570 0.125 0.000 2.587 90 I HA 0.077 4.247 4.170 -0.000 0.000 0.284 90 I C 0.692 176.949 176.117 0.234 0.000 1.134 90 I CA 0.228 61.644 61.300 0.194 0.000 1.410 90 I CB 0.055 38.149 38.000 0.157 0.000 1.392 90 I HN 0.015 nan 8.210 nan 0.000 0.545 91 T N 5.219 119.929 114.554 0.261 0.000 2.893 91 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 91 T C 0.028 174.740 174.700 0.019 0.000 1.028 91 T CA -0.611 61.605 62.100 0.194 0.000 0.995 91 T CB 2.069 71.060 68.868 0.204 0.000 1.051 91 T HN 0.689 nan 8.240 nan 0.000 0.470 92 A N 1.125 123.848 122.820 -0.161 0.000 2.371 92 A HA 0.510 4.830 4.320 -0.000 0.000 0.257 92 A C -0.210 177.284 177.584 -0.150 0.000 1.089 92 A CA -0.144 51.496 52.037 -0.661 0.000 0.794 92 A CB 0.032 18.637 19.000 -0.660 0.000 1.029 92 A HN 0.901 nan 8.150 nan 0.000 0.488 93 Y N 0.726 120.871 120.300 -0.258 0.000 2.458 93 Y HA 0.144 4.694 4.550 0.001 0.000 0.256 93 Y C 1.479 177.362 175.900 -0.028 0.000 1.159 93 Y CA 0.223 58.301 58.100 -0.036 0.000 1.261 93 Y CB 0.146 38.608 38.460 0.004 0.000 1.119 93 Y HN 0.709 nan 8.280 nan 0.000 0.524 94 S N -1.830 113.910 115.700 0.067 0.000 3.025 94 S HA 0.169 4.639 4.470 -0.000 0.000 0.251 94 S C 0.209 174.870 174.600 0.101 0.000 0.954 94 S CA -0.459 57.794 58.200 0.089 0.000 1.092 94 S CB -0.622 62.653 63.200 0.126 0.000 1.079 94 S HN 0.132 nan 8.310 nan 0.000 0.543 95 S N 1.619 117.348 115.700 0.048 0.000 2.573 95 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 95 S C 0.994 175.620 174.600 0.044 0.000 1.346 95 S CA 0.512 58.752 58.200 0.066 0.000 1.034 95 S CB 0.718 63.927 63.200 0.016 0.000 0.879 95 S HN 0.725 nan 8.310 nan 0.000 0.528 96 T N -0.802 113.779 114.554 0.045 0.000 3.040 96 T HA 0.410 4.760 4.350 -0.000 0.000 0.266 96 T C 0.258 174.961 174.700 0.006 0.000 1.005 96 T CA -0.612 61.497 62.100 0.014 0.000 0.906 96 T CB -0.174 68.694 68.868 -0.001 0.000 1.082 96 T HN 0.743 nan 8.240 nan 0.000 0.531 97 R N 0.788 121.296 120.500 0.014 0.000 2.680 97 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 97 R C -3.246 173.056 176.300 0.004 0.000 1.026 97 R CA -1.972 54.131 56.100 0.005 0.000 0.889 97 R CB 0.803 31.111 30.300 0.012 0.000 1.241 97 R HN 0.011 nan 8.270 nan 0.000 0.463 98 P HA 0.008 nan 4.420 nan 0.000 0.266 98 P C -0.429 176.877 177.300 0.010 0.000 1.195 98 P CA -0.339 62.754 63.100 -0.012 0.000 0.768 98 P CB 0.502 32.191 31.700 -0.018 0.000 0.838 99 V N 3.890 123.816 119.914 0.020 0.000 2.599 99 V HA -0.063 4.057 4.120 -0.000 0.000 0.300 99 V C 0.673 176.773 176.094 0.010 0.000 1.034 99 V CA 0.561 62.883 62.300 0.037 0.000 1.115 99 V CB -0.005 31.857 31.823 0.064 0.000 0.934 99 V HN 0.512 nan 8.190 nan 0.000 0.485 100 Q N 3.377 123.176 119.800 -0.002 0.000 2.257 100 Q HA 0.485 4.824 4.340 -0.000 0.000 0.255 100 Q C -0.813 175.164 176.000 -0.038 0.000 0.920 100 Q CA -0.622 55.172 55.803 -0.016 0.000 0.927 100 Q CB 2.114 30.843 28.738 -0.016 0.000 1.229 100 Q HN 0.573 nan 8.270 nan 0.000 0.433 101 V N 4.472 124.368 119.914 -0.030 0.000 2.465 101 V HA 0.119 4.239 4.120 -0.000 0.000 0.279 101 V C 0.607 176.673 176.094 -0.047 0.000 1.045 101 V CA 0.028 62.304 62.300 -0.040 0.000 0.938 101 V CB 0.982 32.801 31.823 -0.008 0.000 0.986 101 V HN 0.745 nan 8.190 nan 0.000 0.467 102 L N 3.832 125.013 121.223 -0.070 0.000 2.858 102 L HA 0.301 4.641 4.340 -0.000 0.000 0.251 102 L C 0.615 177.448 176.870 -0.062 0.000 1.149 102 L CA 0.116 54.917 54.840 -0.064 0.000 0.955 102 L CB 0.405 42.420 42.059 -0.074 0.000 1.289 102 L HN 0.743 nan 8.230 nan 0.000 0.542 103 S N -1.755 113.907 115.700 -0.064 0.000 2.595 103 S HA 0.691 5.161 4.470 -0.000 0.000 0.281 103 S C -2.839 171.751 174.600 -0.018 0.000 1.117 103 S CA -1.460 56.702 58.200 -0.062 0.000 0.873 103 S CB 1.281 64.411 63.200 -0.116 0.000 1.108 103 S HN -0.233 nan 8.310 nan 0.000 0.477 104 P HA 0.089 nan 4.420 nan 0.000 0.262 104 P C -0.632 176.746 177.300 0.130 0.000 1.182 104 P CA 0.112 63.238 63.100 0.043 0.000 0.761 104 P CB 0.173 31.890 31.700 0.028 0.000 0.795 105 Q N 3.270 123.158 119.800 0.146 0.000 3.026 105 Q HA 0.232 4.572 4.340 -0.000 0.000 0.258 105 Q C -0.082 176.002 176.000 0.140 0.000 1.388 105 Q CA 0.449 56.401 55.803 0.248 0.000 1.000 105 Q CB -0.213 28.608 28.738 0.138 0.000 1.634 105 Q HN 0.507 nan 8.270 nan 0.000 0.571 106 I N 0.397 121.103 120.570 0.227 0.000 2.569 106 I HA 0.576 4.746 4.170 -0.000 0.000 0.290 106 I C -0.509 175.691 176.117 0.139 0.000 1.088 106 I CA -0.866 60.490 61.300 0.094 0.000 1.047 106 I CB 2.087 40.134 38.000 0.079 0.000 1.237 106 I HN 0.271 nan 8.210 nan 0.000 0.421 107 A N 5.433 128.252 122.820 -0.003 0.000 2.344 107 A HA 0.930 5.250 4.320 -0.000 0.000 0.307 107 A C -1.166 176.380 177.584 -0.063 0.000 1.151 107 A CA -0.605 51.427 52.037 -0.009 0.000 0.842 107 A CB 1.868 20.748 19.000 -0.199 0.000 1.350 107 A HN 0.383 nan 8.150 nan 0.000 0.459 108 V N 0.583 120.425 119.914 -0.121 0.000 2.487 108 V HA 0.487 4.606 4.120 -0.000 0.000 0.298 108 V C -0.790 175.127 176.094 -0.296 0.000 1.028 108 V CA -0.435 61.756 62.300 -0.181 0.000 0.860 108 V CB 1.468 33.223 31.823 -0.115 0.000 0.991 108 V HN 0.633 nan 8.190 nan 0.000 0.427 109 V N 3.838 123.468 119.914 -0.473 0.000 2.417 109 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 109 V C 0.281 176.228 176.094 -0.245 0.000 1.024 109 V CA -0.325 61.695 62.300 -0.465 0.000 0.861 109 V CB 2.010 33.418 31.823 -0.693 0.000 0.985 109 V HN 0.912 nan 8.190 nan 0.000 0.436 110 T N 2.390 116.835 114.554 -0.181 0.000 2.929 110 T HA 0.292 4.641 4.350 -0.000 0.000 0.284 110 T C 1.174 175.516 174.700 -0.597 0.000 1.014 110 T CA -0.092 61.873 62.100 -0.224 0.000 1.051 110 T CB 1.073 69.770 68.868 -0.285 0.000 1.028 110 T HN 0.991 nan 8.240 nan 0.000 0.485 111 H N 0.659 119.069 119.070 -1.100 0.000 2.489 111 H HA -0.076 4.480 4.556 -0.000 0.000 0.295 111 H C 1.284 176.073 175.328 -0.897 0.000 1.082 111 H CA 1.653 56.520 56.048 -1.968 0.000 1.295 111 H CB -0.127 28.617 29.762 -1.696 0.000 1.380 111 H HN 0.534 nan 8.280 nan 0.000 0.548 112 D N -0.183 119.586 120.400 -1.051 0.000 2.328 112 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 112 D C 1.605 177.696 176.300 -0.348 0.000 1.066 112 D CA 0.437 54.080 54.000 -0.595 0.000 0.861 112 D CB -0.454 40.011 40.800 -0.558 0.000 0.912 112 D HN 0.665 nan 8.370 nan 0.000 0.521 113 G N 0.393 109.005 108.800 -0.312 0.000 2.159 113 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 113 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 113 G C 0.286 175.067 174.900 -0.198 0.000 0.977 113 G CA 0.411 45.414 45.100 -0.161 0.000 0.652 113 G HN 0.836 nan 8.290 nan 0.000 0.531 114 S N -0.757 114.784 115.700 -0.265 0.000 2.554 114 S HA 0.774 5.244 4.470 -0.000 0.000 0.278 114 S C -0.073 174.304 174.600 -0.372 0.000 1.242 114 S CA -0.240 57.789 58.200 -0.285 0.000 1.051 114 S CB 2.666 65.723 63.200 -0.239 0.000 0.986 114 S HN 1.033 nan 8.310 nan 0.000 0.502 115 V N 4.602 124.168 119.914 -0.580 0.000 2.680 115 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 115 V C -0.244 175.430 176.094 -0.700 0.000 1.052 115 V CA -0.743 61.101 62.300 -0.759 0.000 0.908 115 V CB 1.787 32.833 31.823 -1.295 0.000 1.001 115 V HN 1.039 nan 8.190 nan 0.000 0.431 116 M N 5.018 124.354 119.600 -0.439 0.000 2.395 116 M HA 0.708 5.188 4.480 -0.000 0.000 0.307 116 M C -2.361 173.908 176.300 -0.051 0.000 1.091 116 M CA -0.542 54.618 55.300 -0.233 0.000 0.919 116 M CB 2.050 34.566 32.600 -0.140 0.000 1.662 116 M HN 0.667 nan 8.290 nan 0.000 0.440 117 F N 6.391 126.260 119.950 -0.135 0.000 2.588 117 F HA 0.571 5.098 4.527 -0.000 0.000 0.314 117 F C -1.777 174.021 175.800 -0.002 0.000 1.134 117 F CA -1.182 56.799 58.000 -0.033 0.000 0.961 117 F CB 1.481 40.541 39.000 0.100 0.000 1.239 117 F HN 0.435 nan 8.300 nan 0.000 0.448 118 I N 7.050 127.384 120.570 -0.394 0.000 2.782 118 I HA 0.226 4.396 4.170 -0.000 0.000 0.279 118 I C -2.723 173.075 176.117 -0.532 0.000 1.247 118 I CA -1.445 59.624 61.300 -0.384 0.000 1.062 118 I CB 0.859 38.719 38.000 -0.234 0.000 1.421 118 I HN 0.248 nan 8.210 nan 0.000 0.558 119 P HA 0.245 nan 4.420 nan 0.000 0.276 119 P C -0.077 177.071 177.300 -0.254 0.000 1.243 119 P CA 0.081 62.835 63.100 -0.577 0.000 0.768 119 P CB 1.400 32.733 31.700 -0.613 0.000 0.856 120 A N 4.499 127.206 122.820 -0.189 0.000 2.331 120 A HA 0.468 4.787 4.320 -0.000 0.000 0.283 120 A C -0.016 177.441 177.584 -0.211 0.000 1.142 120 A CA -0.266 51.703 52.037 -0.115 0.000 0.812 120 A CB 0.379 19.342 19.000 -0.062 0.000 1.074 120 A HN 0.592 nan 8.150 nan 0.000 0.497 121 Q N 0.693 120.251 119.800 -0.404 0.000 2.421 121 Q HA 0.508 4.848 4.340 -0.000 0.000 0.280 121 Q C -0.869 174.859 176.000 -0.453 0.000 1.085 121 Q CA -0.811 54.738 55.803 -0.424 0.000 0.807 121 Q CB 2.795 31.251 28.738 -0.469 0.000 1.405 121 Q HN 0.769 nan 8.270 nan 0.000 0.419 122 R N 1.687 122.067 120.500 -0.200 0.000 2.338 122 R HA 0.573 4.913 4.340 -0.000 0.000 0.317 122 R C -1.686 174.629 176.300 0.026 0.000 0.968 122 R CA -0.609 55.439 56.100 -0.087 0.000 0.849 122 R CB 0.853 31.133 30.300 -0.034 0.000 1.128 122 R HN 0.573 nan 8.270 nan 0.000 0.448 123 L N 2.863 124.181 121.223 0.157 0.000 2.356 123 L HA 0.455 4.795 4.340 -0.000 0.000 0.277 123 L C -1.222 175.800 176.870 0.253 0.000 0.996 123 L CA -0.038 54.952 54.840 0.249 0.000 0.822 123 L CB 2.388 44.708 42.059 0.434 0.000 1.256 123 L HN 0.559 nan 8.230 nan 0.000 0.413 124 S N 5.233 121.043 115.700 0.183 0.000 2.480 124 S HA 0.776 5.246 4.470 -0.000 0.000 0.286 124 S C -0.729 174.000 174.600 0.217 0.000 1.180 124 S CA -0.352 57.938 58.200 0.150 0.000 1.075 124 S CB 0.605 63.838 63.200 0.054 0.000 0.996 124 S HN 0.519 nan 8.310 nan 0.000 0.487 125 F N -0.519 119.424 119.950 -0.012 0.000 2.643 125 F HA 0.656 5.182 4.527 -0.000 0.000 0.314 125 F C -0.822 174.964 175.800 -0.024 0.000 1.096 125 F CA -1.651 56.332 58.000 -0.029 0.000 0.953 125 F CB 0.986 39.951 39.000 -0.059 0.000 1.345 125 F HN 0.277 nan 8.300 nan 0.000 0.468 126 M N 3.113 122.658 119.600 -0.091 0.000 2.356 126 M HA 0.320 4.800 4.480 -0.000 0.000 0.348 126 M C -0.716 175.408 176.300 -0.295 0.000 1.595 126 M CA 0.224 55.434 55.300 -0.149 0.000 1.095 126 M CB 0.177 32.780 32.600 0.005 0.000 1.963 126 M HN 0.738 nan 8.290 nan 0.000 0.459 127 c N 3.952 122.339 118.600 -0.355 0.000 2.989 127 c HA 0.324 4.894 4.570 -0.000 0.000 0.397 127 c C -1.317 172.685 174.090 -0.146 0.000 1.022 127 c CA -1.017 55.146 56.329 -0.278 0.000 1.232 127 c CB 1.501 43.651 42.510 -0.601 0.000 1.638 127 c HN 0.875 nan 8.230 nan 0.000 0.534 128 D N 6.668 127.031 120.400 -0.062 0.000 2.380 128 D HA 0.383 5.022 4.640 -0.000 0.000 0.230 128 D C -1.258 175.021 176.300 -0.036 0.000 1.154 128 D CA -1.892 52.081 54.000 -0.045 0.000 0.859 128 D CB 1.500 42.281 40.800 -0.032 0.000 1.045 128 D HN 0.568 nan 8.370 nan 0.000 0.495 129 P HA 0.022 nan 4.420 nan 0.000 0.256 129 P C -0.185 177.053 177.300 -0.103 0.000 1.335 129 P CA -0.219 62.850 63.100 -0.052 0.000 0.808 129 P CB -0.317 31.396 31.700 0.021 0.000 1.305 130 T N 1.036 115.545 114.554 -0.075 0.000 2.849 130 T HA 0.225 4.575 4.350 -0.000 0.000 0.289 130 T C 1.514 176.155 174.700 -0.097 0.000 1.010 130 T CA 1.559 63.619 62.100 -0.067 0.000 1.161 130 T CB -0.368 68.471 68.868 -0.048 0.000 0.989 130 T HN 0.414 nan 8.240 nan 0.000 0.523 131 G N 1.847 110.600 108.800 -0.078 0.000 2.143 131 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.249 131 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.249 131 G C 0.968 175.797 174.900 -0.119 0.000 0.981 131 G CA 0.263 45.311 45.100 -0.087 0.000 0.665 131 G HN 0.993 nan 8.290 nan 0.000 0.528 132 V N -0.360 119.473 119.914 -0.134 0.000 2.594 132 V HA -0.041 4.079 4.120 -0.000 0.000 0.253 132 V C 2.124 178.218 176.094 -0.001 0.000 1.069 132 V CA 2.302 64.539 62.300 -0.105 0.000 1.082 132 V CB -0.457 31.393 31.823 0.046 0.000 0.680 132 V HN 0.582 nan 8.190 nan 0.000 0.469 133 D N 1.287 121.689 120.400 0.003 0.000 2.323 133 D HA 0.082 4.722 4.640 -0.000 0.000 0.239 133 D C 0.850 177.146 176.300 -0.007 0.000 1.129 133 D CA 0.797 54.803 54.000 0.010 0.000 0.865 133 D CB -0.137 40.671 40.800 0.013 0.000 0.913 133 D HN 0.704 nan 8.370 nan 0.000 0.517 134 S N -1.819 113.869 115.700 -0.021 0.000 2.740 134 S HA 0.330 4.800 4.470 -0.000 0.000 0.300 134 S C 0.818 175.403 174.600 -0.024 0.000 1.147 134 S CA -0.818 57.368 58.200 -0.023 0.000 0.871 134 S CB 2.360 65.543 63.200 -0.029 0.000 1.173 134 S HN -0.065 nan 8.310 nan 0.000 0.510 135 E N 0.426 120.614 120.200 -0.021 0.000 2.072 135 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 135 E C 1.487 178.073 176.600 -0.023 0.000 0.982 135 E CA 1.628 58.018 56.400 -0.017 0.000 0.803 135 E CB -0.171 29.521 29.700 -0.013 0.000 0.755 135 E HN 0.825 nan 8.360 nan 0.000 0.453 136 E N -0.091 120.090 120.200 -0.031 0.000 2.268 136 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 136 E C 1.134 177.698 176.600 -0.059 0.000 0.995 136 E CA 0.682 57.059 56.400 -0.037 0.000 0.836 136 E CB -0.458 29.221 29.700 -0.036 0.000 0.763 136 E HN 0.328 nan 8.360 nan 0.000 0.491 137 G N 0.555 109.306 108.800 -0.081 0.000 2.698 137 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.233 137 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.233 137 G C -0.124 174.636 174.900 -0.234 0.000 1.352 137 G CA -0.291 44.718 45.100 -0.151 0.000 0.879 137 G HN 0.861 nan 8.290 nan 0.000 0.567 138 A N -1.067 121.476 122.820 -0.461 0.000 2.320 138 A HA 0.895 5.215 4.320 -0.000 0.000 0.334 138 A C 0.252 177.624 177.584 -0.354 0.000 1.147 138 A CA 0.616 52.360 52.037 -0.488 0.000 0.820 138 A CB 1.518 20.051 19.000 -0.778 0.000 1.218 138 A HN 1.543 nan 8.150 nan 0.000 0.482 139 T N 1.012 115.484 114.554 -0.136 0.000 2.779 139 T HA 0.518 4.868 4.350 -0.000 0.000 0.280 139 T C -0.635 174.140 174.700 0.125 0.000 0.987 139 T CA -0.167 61.946 62.100 0.021 0.000 0.966 139 T CB 0.560 69.438 68.868 0.016 0.000 0.933 139 T HN 0.693 nan 8.240 nan 0.000 0.442 140 c N 2.455 121.218 118.600 0.271 0.000 2.667 140 c HA 0.991 5.561 4.570 -0.000 0.000 0.323 140 c C 0.112 174.334 174.090 0.220 0.000 1.214 140 c CA -0.566 55.937 56.329 0.290 0.000 1.721 140 c CB 1.193 43.961 42.510 0.431 0.000 2.275 140 c HN 1.056 nan 8.230 nan 0.000 0.491 141 A N 0.932 123.885 122.820 0.222 0.000 2.449 141 A HA 0.878 5.197 4.320 -0.000 0.000 0.302 141 A C -1.404 176.199 177.584 0.032 0.000 1.048 141 A CA -0.465 51.618 52.037 0.077 0.000 0.708 141 A CB 1.615 20.646 19.000 0.051 0.000 1.274 141 A HN 1.417 nan 8.150 nan 0.000 0.410 142 V N 2.023 121.820 119.914 -0.195 0.000 2.817 142 V HA 0.561 4.681 4.120 -0.000 0.000 0.303 142 V C -1.222 174.666 176.094 -0.344 0.000 1.151 142 V CA -0.717 61.383 62.300 -0.334 0.000 0.929 142 V CB 2.009 33.347 31.823 -0.808 0.000 1.030 142 V HN 0.945 nan 8.190 nan 0.000 0.427 143 K N 5.549 125.767 120.400 -0.302 0.000 2.110 143 K HA 0.680 4.999 4.320 -0.000 0.000 0.263 143 K C -1.437 174.750 176.600 -0.688 0.000 0.975 143 K CA -0.160 55.962 56.287 -0.275 0.000 0.895 143 K CB 1.637 34.094 32.500 -0.071 0.000 1.060 143 K HN 0.554 nan 8.250 nan 0.000 0.448 144 F N 0.199 119.899 119.950 -0.416 0.000 2.520 144 F HA 0.642 5.169 4.527 0.000 0.000 0.322 144 F C 0.668 176.236 175.800 -0.386 0.000 1.103 144 F CA -0.481 57.270 58.000 -0.416 0.000 0.926 144 F CB 2.538 41.502 39.000 -0.061 0.000 1.154 144 F HN 0.644 nan 8.300 nan 0.000 0.453 145 G N 0.321 108.986 108.800 -0.225 0.000 2.506 145 G HA2 0.380 4.339 3.960 -0.000 0.000 0.292 145 G HA3 0.380 4.339 3.960 -0.000 0.000 0.292 145 G C -1.563 173.523 174.900 0.310 0.000 1.425 145 G CA -0.913 44.248 45.100 0.103 0.000 0.788 145 G HN 0.625 nan 8.290 nan 0.000 0.490 146 S N -0.608 115.312 115.700 0.367 0.000 2.560 146 S HA 0.083 4.553 4.470 -0.000 0.000 0.284 146 S C 0.922 175.834 174.600 0.520 0.000 1.327 146 S CA 0.159 58.611 58.200 0.420 0.000 1.055 146 S CB 0.301 63.759 63.200 0.431 0.000 0.868 146 S HN 0.639 nan 8.310 nan 0.000 0.506 147 W N 4.324 125.766 121.300 0.237 0.000 2.576 147 W HA 0.070 4.729 4.660 -0.002 0.000 0.275 147 W C 1.151 177.707 176.519 0.063 0.000 1.241 147 W CA 0.999 58.435 57.345 0.151 0.000 1.328 147 W CB 0.154 29.670 29.460 0.093 0.000 1.092 147 W HN 0.715 nan 8.180 nan 0.000 0.586 148 V N -2.911 117.071 119.914 0.114 0.000 3.556 148 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 148 V C -0.596 175.388 176.094 -0.183 0.000 1.422 148 V CA -0.106 62.112 62.300 -0.137 0.000 1.038 148 V CB -0.839 30.841 31.823 -0.238 0.000 0.850 148 V HN -0.058 nan 8.190 nan 0.000 0.437 149 Y N 2.151 122.535 120.300 0.141 0.000 2.360 149 Y HA 0.748 5.299 4.550 0.001 0.000 0.337 149 Y C 0.880 176.809 175.900 0.049 0.000 1.039 149 Y CA -0.204 57.955 58.100 0.097 0.000 1.109 149 Y CB 1.916 40.449 38.460 0.121 0.000 1.201 149 Y HN 0.287 nan 8.280 nan 0.000 0.458 150 S N 0.444 116.187 115.700 0.072 0.000 2.713 150 S HA 0.431 4.901 4.470 -0.000 0.000 0.277 150 S C 1.389 175.851 174.600 -0.229 0.000 1.168 150 S CA -0.204 57.779 58.200 -0.363 0.000 0.994 150 S CB 1.106 63.921 63.200 -0.642 0.000 1.054 150 S HN 0.903 nan 8.310 nan 0.000 0.555 151 G N -0.642 107.906 108.800 -0.420 0.000 2.586 151 G HA2 0.001 3.961 3.960 -0.000 0.000 0.215 151 G HA3 0.001 3.961 3.960 -0.000 0.000 0.215 151 G C 0.772 175.585 174.900 -0.145 0.000 1.128 151 G CA 0.100 45.047 45.100 -0.254 0.000 0.774 151 G HN 0.688 nan 8.290 nan 0.000 0.543 152 F N -0.207 119.678 119.950 -0.108 0.000 2.615 152 F HA 0.138 4.665 4.527 -0.000 0.000 0.297 152 F C 2.431 178.204 175.800 -0.045 0.000 1.124 152 F CA 0.341 58.303 58.000 -0.064 0.000 1.451 152 F CB 0.545 39.507 39.000 -0.062 0.000 1.103 152 F HN 0.165 nan 8.300 nan 0.000 0.569 153 E N -0.069 120.213 120.200 0.138 0.000 2.256 153 E HA 0.238 4.588 4.350 -0.000 0.000 0.198 153 E C 0.140 176.700 176.600 -0.066 0.000 0.908 153 E CA 0.542 56.958 56.400 0.026 0.000 0.915 153 E CB 0.910 30.644 29.700 0.056 0.000 0.890 153 E HN 0.124 nan 8.360 nan 0.000 0.484 154 I N 1.475 122.035 120.570 -0.017 0.000 2.478 154 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 154 I C -1.227 174.911 176.117 0.035 0.000 1.042 154 I CA -0.901 60.391 61.300 -0.014 0.000 1.067 154 I CB 1.834 39.846 38.000 0.019 0.000 1.233 154 I HN -0.062 nan 8.210 nan 0.000 0.431 155 D N 6.878 127.300 120.400 0.038 0.000 2.248 155 D HA 0.612 5.252 4.640 -0.000 0.000 0.246 155 D C -1.021 175.318 176.300 0.065 0.000 1.027 155 D CA -0.201 53.827 54.000 0.045 0.000 0.853 155 D CB 1.618 42.442 40.800 0.041 0.000 1.243 155 D HN 0.273 nan 8.370 nan 0.000 0.462 156 L N 2.729 123.994 121.223 0.070 0.000 2.325 156 L HA 0.555 4.895 4.340 -0.000 0.000 0.278 156 L C 0.302 177.212 176.870 0.066 0.000 1.023 156 L CA -0.928 53.959 54.840 0.078 0.000 0.811 156 L CB 1.399 43.513 42.059 0.092 0.000 1.249 156 L HN 0.375 nan 8.230 nan 0.000 0.431 157 K N 0.302 120.740 120.400 0.064 0.000 2.400 157 K HA 0.844 5.163 4.320 -0.000 0.000 0.246 157 K C -0.948 175.680 176.600 0.045 0.000 0.995 157 K CA -0.657 55.661 56.287 0.052 0.000 0.840 157 K CB 2.301 34.829 32.500 0.046 0.000 1.293 157 K HN 0.621 nan 8.250 nan 0.000 0.445 158 T N -1.808 112.769 114.554 0.039 0.000 2.916 158 T HA 0.306 4.656 4.350 -0.000 0.000 0.292 158 T C -0.222 174.493 174.700 0.024 0.000 1.055 158 T CA -0.753 61.366 62.100 0.031 0.000 1.009 158 T CB 1.606 70.498 68.868 0.040 0.000 1.118 158 T HN 0.534 nan 8.240 nan 0.000 0.497 159 D N 0.281 120.691 120.400 0.016 0.000 2.277 159 D HA 0.160 4.800 4.640 -0.000 0.000 0.209 159 D C 0.810 177.118 176.300 0.014 0.000 0.970 159 D CA 1.014 55.022 54.000 0.013 0.000 0.874 159 D CB 0.674 41.478 40.800 0.007 0.000 0.982 159 D HN 0.702 nan 8.370 nan 0.000 0.504 160 T N -0.417 114.147 114.554 0.016 0.000 2.864 160 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 160 T C -1.207 173.506 174.700 0.021 0.000 1.166 160 T CA -0.727 61.382 62.100 0.016 0.000 1.007 160 T CB 1.811 70.687 68.868 0.013 0.000 1.219 160 T HN -0.150 nan 8.240 nan 0.000 0.506 161 D N 1.198 121.609 120.400 0.017 0.000 2.424 161 D HA 0.165 4.805 4.640 -0.000 0.000 0.220 161 D C -0.091 176.215 176.300 0.009 0.000 1.150 161 D CA -0.233 53.777 54.000 0.017 0.000 0.831 161 D CB 0.269 41.077 40.800 0.014 0.000 0.981 161 D HN 0.208 nan 8.370 nan 0.000 0.500 162 Q N 0.940 120.746 119.800 0.009 0.000 2.331 162 Q HA 0.303 4.643 4.340 -0.000 0.000 0.257 162 Q C -0.123 175.881 176.000 0.007 0.000 0.957 162 Q CA -0.738 55.067 55.803 0.003 0.000 0.923 162 Q CB 2.127 30.867 28.738 0.003 0.000 1.212 162 Q HN 0.026 nan 8.270 nan 0.000 0.443 163 V N 2.686 122.597 119.914 -0.004 0.000 2.673 163 V HA -0.079 4.041 4.120 -0.000 0.000 0.303 163 V C 0.632 176.726 176.094 -0.001 0.000 1.046 163 V CA -0.057 62.245 62.300 0.003 0.000 1.126 163 V CB 0.700 32.505 31.823 -0.031 0.000 0.934 163 V HN 0.640 nan 8.190 nan 0.000 0.487 164 D N 4.393 124.794 120.400 0.001 0.000 2.342 164 D HA 0.092 4.732 4.640 -0.000 0.000 0.260 164 D C 0.556 176.857 176.300 0.003 0.000 1.278 164 D CA 0.244 54.241 54.000 -0.005 0.000 0.910 164 D CB 0.670 41.461 40.800 -0.015 0.000 1.079 164 D HN 0.471 nan 8.370 nan 0.000 0.496 165 L N 2.871 124.106 121.223 0.020 0.000 2.700 165 L HA 0.037 4.377 4.340 -0.000 0.000 0.234 165 L C 2.074 179.004 176.870 0.100 0.000 1.156 165 L CA -0.106 54.769 54.840 0.058 0.000 0.946 165 L CB -0.038 42.023 42.059 0.002 0.000 1.216 165 L HN 0.302 nan 8.230 nan 0.000 0.493 166 S N -1.143 114.597 115.700 0.067 0.000 2.522 166 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 166 S C 1.437 176.092 174.600 0.093 0.000 0.986 166 S CA 0.592 58.836 58.200 0.074 0.000 0.929 166 S CB -0.167 63.065 63.200 0.054 0.000 0.769 166 S HN 0.433 nan 8.310 nan 0.000 0.529 167 S N -0.148 115.609 115.700 0.095 0.000 2.562 167 S HA 0.327 4.797 4.470 -0.000 0.000 0.246 167 S C -0.272 174.403 174.600 0.124 0.000 1.056 167 S CA -0.862 57.401 58.200 0.104 0.000 1.042 167 S CB -0.795 62.465 63.200 0.101 0.000 0.822 167 S HN 0.484 nan 8.310 nan 0.000 0.465 168 Y N 2.742 123.076 120.300 0.057 0.000 2.497 168 Y HA 0.281 4.831 4.550 -0.000 0.000 0.334 168 Y C 0.188 176.177 175.900 0.148 0.000 1.199 168 Y CA -0.946 57.204 58.100 0.083 0.000 1.425 168 Y CB 0.224 38.718 38.460 0.056 0.000 1.291 168 Y HN 0.431 nan 8.280 nan 0.000 0.562 169 Y N 6.033 125.912 120.300 -0.702 0.000 2.605 169 Y HA 0.263 4.813 4.550 -0.000 0.000 0.336 169 Y C 0.828 176.620 175.900 -0.179 0.000 1.111 169 Y CA -0.637 57.241 58.100 -0.371 0.000 1.422 169 Y CB 0.492 38.729 38.460 -0.372 0.000 1.193 169 Y HN 0.766 nan 8.280 nan 0.000 0.526 170 A N 3.568 126.245 122.820 -0.238 0.000 2.168 170 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 170 A C 1.524 178.872 177.584 -0.394 0.000 1.152 170 A CA 1.317 53.246 52.037 -0.181 0.000 0.716 170 A CB -0.243 18.722 19.000 -0.057 0.000 0.794 170 A HN 0.612 nan 8.150 nan 0.000 0.465 171 S N -0.139 114.960 115.700 -1.001 0.000 2.588 171 S HA 0.228 4.698 4.470 -0.000 0.000 0.245 171 S C 0.482 174.647 174.600 -0.726 0.000 1.021 171 S CA -0.169 57.567 58.200 -0.774 0.000 1.006 171 S CB -0.045 62.835 63.200 -0.533 0.000 0.830 171 S HN 0.459 nan 8.310 nan 0.000 0.468 172 S N 1.919 117.277 115.700 -0.571 0.000 2.559 172 S HA 0.041 4.511 4.470 -0.000 0.000 0.282 172 S C 1.411 175.984 174.600 -0.044 0.000 1.336 172 S CA -0.102 58.062 58.200 -0.060 0.000 1.037 172 S CB 0.377 63.659 63.200 0.136 0.000 0.853 172 S HN 0.231 nan 8.310 nan 0.000 0.523 173 K N 1.952 122.327 120.400 -0.041 0.000 2.360 173 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 173 K C -0.360 175.878 176.600 -0.604 0.000 1.046 173 K CA 1.109 57.203 56.287 -0.322 0.000 0.945 173 K CB -0.274 31.963 32.500 -0.438 0.000 0.750 173 K HN 0.621 nan 8.250 nan 0.000 0.464 174 Y N 1.467 121.876 120.300 0.181 0.000 2.350 174 Y HA 0.160 4.710 4.550 0.000 0.000 0.338 174 Y C 0.267 176.317 175.900 0.250 0.000 0.961 174 Y CA -1.313 56.929 58.100 0.237 0.000 1.100 174 Y CB 1.261 39.898 38.460 0.295 0.000 1.179 174 Y HN -0.016 nan 8.280 nan 0.000 0.454 175 E N 2.509 122.873 120.200 0.274 0.000 2.301 175 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 175 E C -1.145 175.499 176.600 0.074 0.000 1.030 175 E CA -0.750 55.741 56.400 0.151 0.000 0.852 175 E CB 1.617 31.366 29.700 0.082 0.000 1.060 175 E HN 0.447 nan 8.360 nan 0.000 0.401 176 I N 3.041 123.516 120.570 -0.159 0.000 2.371 176 I HA -0.009 4.161 4.170 -0.000 0.000 0.290 176 I C 0.962 177.042 176.117 -0.062 0.000 1.028 176 I CA -0.024 61.182 61.300 -0.157 0.000 1.345 176 I CB 0.933 38.693 38.000 -0.400 0.000 1.407 176 I HN 0.613 nan 8.210 nan 0.000 0.501 177 L N 4.288 125.514 121.223 0.005 0.000 2.249 177 L HA 0.183 4.523 4.340 -0.000 0.000 0.207 177 L C 0.578 177.441 176.870 -0.011 0.000 1.090 177 L CA 0.356 55.196 54.840 -0.000 0.000 0.802 177 L CB -0.370 41.696 42.059 0.013 0.000 0.947 177 L HN 0.776 nan 8.230 nan 0.000 0.453 178 S N -1.066 114.628 115.700 -0.009 0.000 2.578 178 S HA 0.757 5.227 4.470 -0.000 0.000 0.272 178 S C -1.181 173.405 174.600 -0.024 0.000 1.145 178 S CA -0.346 57.842 58.200 -0.019 0.000 0.835 178 S CB 2.269 65.464 63.200 -0.008 0.000 1.104 178 S HN 0.088 nan 8.310 nan 0.000 0.458 179 A N 1.575 124.372 122.820 -0.038 0.000 2.497 179 A HA 0.816 5.136 4.320 -0.000 0.000 0.280 179 A C -0.286 177.270 177.584 -0.048 0.000 1.065 179 A CA -0.208 51.797 52.037 -0.053 0.000 0.781 179 A CB 0.914 19.865 19.000 -0.081 0.000 1.289 179 A HN 1.846 nan 8.150 nan 0.000 0.415 180 T N -0.178 114.345 114.554 -0.052 0.000 2.907 180 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 180 T C -0.783 173.882 174.700 -0.058 0.000 1.043 180 T CA -0.695 61.383 62.100 -0.038 0.000 1.003 180 T CB 1.684 70.539 68.868 -0.021 0.000 1.084 180 T HN 0.961 nan 8.240 nan 0.000 0.483 181 Q N 0.506 120.289 119.800 -0.028 0.000 2.303 181 Q HA 0.597 4.937 4.340 -0.000 0.000 0.267 181 Q C -1.502 174.508 176.000 0.015 0.000 1.011 181 Q CA -0.883 54.907 55.803 -0.022 0.000 0.740 181 Q CB 1.637 30.397 28.738 0.036 0.000 1.250 181 Q HN 0.606 nan 8.270 nan 0.000 0.458 182 T N 2.128 116.690 114.554 0.014 0.000 2.815 182 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 182 T C -0.436 174.289 174.700 0.042 0.000 1.000 182 T CA -0.706 61.410 62.100 0.026 0.000 0.958 182 T CB 1.202 70.080 68.868 0.018 0.000 0.944 182 T HN 0.548 nan 8.240 nan 0.000 0.442 183 R N 3.108 123.637 120.500 0.049 0.000 2.502 183 R HA 0.077 4.417 4.340 -0.000 0.000 0.292 183 R C -0.333 175.999 176.300 0.053 0.000 0.998 183 R CA 0.448 56.583 56.100 0.057 0.000 1.056 183 R CB 0.288 30.620 30.300 0.052 0.000 0.939 183 R HN 0.635 nan 8.270 nan 0.000 0.411 184 Q N 2.767 122.606 119.800 0.065 0.000 2.375 184 Q HA 0.436 4.776 4.340 -0.000 0.000 0.271 184 Q C -1.283 174.756 176.000 0.064 0.000 1.074 184 Q CA -1.114 54.726 55.803 0.061 0.000 0.808 184 Q CB 2.875 31.652 28.738 0.066 0.000 1.327 184 Q HN 0.298 nan 8.270 nan 0.000 0.441 185 V N 2.861 122.801 119.914 0.043 0.000 2.384 185 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 185 V C -0.243 175.850 176.094 -0.001 0.000 1.020 185 V CA -0.544 61.766 62.300 0.016 0.000 0.850 185 V CB 1.202 33.034 31.823 0.015 0.000 0.987 185 V HN 0.753 nan 8.190 nan 0.000 0.436 186 Q N 3.641 123.405 119.800 -0.061 0.000 2.544 186 Q HA 0.619 4.958 4.340 -0.000 0.000 0.291 186 Q C -1.478 174.312 176.000 -0.350 0.000 1.068 186 Q CA -0.960 54.756 55.803 -0.146 0.000 0.785 186 Q CB 2.852 31.427 28.738 -0.272 0.000 1.481 186 Q HN 0.754 nan 8.270 nan 0.000 0.430 187 H N -0.068 118.862 119.070 -0.233 0.000 2.572 187 H HA 0.416 4.971 4.556 -0.000 0.000 0.359 187 H C -1.214 173.896 175.328 -0.364 0.000 1.134 187 H CA -0.542 55.438 56.048 -0.113 0.000 1.187 187 H CB 1.534 31.270 29.762 -0.043 0.000 1.597 187 H HN 0.547 nan 8.280 nan 0.000 0.524 188 Y N 0.781 121.123 120.300 0.071 0.000 2.575 188 Y HA 0.040 4.590 4.550 0.000 0.000 0.326 188 Y C 1.406 177.312 175.900 0.009 0.000 0.979 188 Y CA -0.410 57.671 58.100 -0.031 0.000 1.286 188 Y CB 1.698 40.038 38.460 -0.201 0.000 1.093 188 Y HN 0.608 nan 8.280 nan 0.000 0.501 189 S N 1.124 116.888 115.700 0.106 0.000 2.528 189 S HA -0.206 4.264 4.470 -0.000 0.000 0.244 189 S C 2.240 176.885 174.600 0.076 0.000 0.982 189 S CA 1.363 59.614 58.200 0.086 0.000 0.953 189 S CB -0.534 62.693 63.200 0.045 0.000 0.754 189 S HN 0.990 nan 8.310 nan 0.000 0.529 190 C N 0.639 119.982 119.300 0.072 0.000 2.396 190 C HA -0.062 4.398 4.460 -0.000 0.000 0.279 190 C C 1.036 176.066 174.990 0.066 0.000 1.229 190 C CA -0.121 58.923 59.018 0.043 0.000 1.801 190 C CB -2.151 25.587 27.740 -0.003 0.000 2.050 190 C HN 0.671 nan 8.230 nan 0.000 0.491 191 C N -1.284 118.088 119.300 0.121 0.000 3.171 191 C HA 0.497 4.957 4.460 -0.000 0.000 0.336 191 C C -1.592 173.527 174.990 0.215 0.000 1.198 191 C CA -0.460 58.656 59.018 0.162 0.000 1.319 191 C CB 1.481 29.343 27.740 0.203 0.000 1.682 191 C HN 0.273 nan 8.230 nan 0.000 0.497 192 P HA 0.005 nan 4.420 nan 0.000 0.228 192 P C 0.216 177.670 177.300 0.256 0.000 1.166 192 P CA 0.985 64.205 63.100 0.201 0.000 0.812 192 P CB 0.177 31.969 31.700 0.154 0.000 0.857 193 E N 2.909 123.214 120.200 0.176 0.000 2.392 193 E HA 0.137 4.487 4.350 -0.000 0.000 0.264 193 E C -2.298 174.091 176.600 -0.351 0.000 1.024 193 E CA -2.211 54.137 56.400 -0.087 0.000 0.903 193 E CB -0.286 29.335 29.700 -0.132 0.000 0.963 193 E HN 0.159 nan 8.360 nan 0.000 0.432 194 P HA 0.091 nan 4.420 nan 0.000 0.271 194 P C -1.240 175.664 177.300 -0.659 0.000 1.218 194 P CA 0.130 62.746 63.100 -0.806 0.000 0.780 194 P CB 0.155 31.477 31.700 -0.631 0.000 0.901 195 Y N 1.202 121.326 120.300 -0.295 0.000 2.462 195 Y HA 0.440 4.990 4.550 0.000 0.000 0.346 195 Y C 0.465 176.359 175.900 -0.011 0.000 0.976 195 Y CA -0.866 57.193 58.100 -0.068 0.000 1.044 195 Y CB 1.817 40.342 38.460 0.108 0.000 1.230 195 Y HN 0.124 nan 8.280 nan 0.000 0.455 196 I N 2.726 123.402 120.570 0.177 0.000 2.530 196 I HA 0.451 4.621 4.170 -0.000 0.000 0.297 196 I C -0.952 175.291 176.117 0.210 0.000 1.011 196 I CA -0.782 60.605 61.300 0.145 0.000 1.107 196 I CB 1.606 39.652 38.000 0.076 0.000 1.285 196 I HN 0.729 nan 8.210 nan 0.000 0.436 197 D N 3.487 123.992 120.400 0.176 0.000 2.596 197 D HA 0.594 5.234 4.640 -0.000 0.000 0.262 197 D C -1.457 174.913 176.300 0.116 0.000 1.210 197 D CA -0.600 53.492 54.000 0.154 0.000 0.873 197 D CB 2.184 43.096 40.800 0.187 0.000 1.408 197 D HN 0.148 nan 8.370 nan 0.000 0.441 198 V N 1.112 121.095 119.914 0.115 0.000 2.407 198 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 198 V C -0.750 175.396 176.094 0.086 0.000 1.018 198 V CA -0.813 61.557 62.300 0.117 0.000 0.842 198 V CB 1.092 33.021 31.823 0.177 0.000 0.996 198 V HN 0.651 nan 8.190 nan 0.000 0.426 199 N N 4.310 123.030 118.700 0.034 0.000 2.439 199 N HA 0.374 5.114 4.740 -0.000 0.000 0.249 199 N C -0.915 174.549 175.510 -0.077 0.000 1.003 199 N CA -0.350 52.693 53.050 -0.012 0.000 0.942 199 N CB 1.210 39.701 38.487 0.006 0.000 1.115 199 N HN 0.552 nan 8.380 nan 0.000 0.505 200 L N 4.548 125.676 121.223 -0.159 0.000 2.315 200 L HA 0.355 4.695 4.340 -0.000 0.000 0.283 200 L C -0.848 175.920 176.870 -0.171 0.000 1.089 200 L CA -0.268 54.415 54.840 -0.262 0.000 0.833 200 L CB 0.855 42.633 42.059 -0.467 0.000 1.170 200 L HN 0.323 nan 8.230 nan 0.000 0.442 201 V N 5.956 125.805 119.914 -0.110 0.000 2.347 201 V HA 0.507 4.627 4.120 -0.000 0.000 0.280 201 V C -0.280 175.799 176.094 -0.025 0.000 1.021 201 V CA -0.644 61.631 62.300 -0.042 0.000 0.847 201 V CB 1.676 33.492 31.823 -0.012 0.000 0.990 201 V HN 0.411 nan 8.190 nan 0.000 0.444 202 V N 5.166 125.100 119.914 0.033 0.000 2.540 202 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 202 V C -0.167 176.058 176.094 0.219 0.000 1.035 202 V CA -0.950 61.395 62.300 0.076 0.000 0.873 202 V CB 2.154 33.989 31.823 0.021 0.000 0.992 202 V HN 0.732 nan 8.190 nan 0.000 0.428 203 K N 4.613 125.124 120.400 0.186 0.000 2.323 203 K HA 0.730 5.050 4.320 -0.000 0.000 0.259 203 K C -1.320 175.435 176.600 0.258 0.000 0.947 203 K CA -0.338 56.058 56.287 0.182 0.000 0.819 203 K CB 2.181 34.717 32.500 0.060 0.000 1.109 203 K HN 0.683 nan 8.250 nan 0.000 0.429 204 F N 0.250 120.200 119.950 0.000 0.000 2.654 204 F HA 0.626 5.153 4.527 -0.000 0.000 0.308 204 F C -1.101 174.749 175.800 0.084 0.000 1.108 204 F CA -1.278 56.741 58.000 0.031 0.000 0.957 204 F CB 1.382 40.396 39.000 0.023 0.000 1.309 204 F HN 0.468 nan 8.300 nan 0.000 0.446 205 R N 0.585 121.226 120.500 0.235 0.000 2.710 205 R HA 0.446 4.786 4.340 -0.000 0.000 0.270 205 R C -1.625 174.838 176.300 0.272 0.000 1.021 205 R CA -0.989 55.206 56.100 0.157 0.000 0.889 205 R CB 1.917 32.240 30.300 0.038 0.000 1.243 205 R HN 0.800 nan 8.270 nan 0.000 0.464 206 E N 2.323 122.630 120.200 0.179 0.000 2.437 206 E HA -0.037 4.313 4.350 -0.000 0.000 0.263 206 E C -0.335 176.254 176.600 -0.018 0.000 1.030 206 E CA -0.092 56.302 56.400 -0.010 0.000 0.934 206 E CB 0.524 30.196 29.700 -0.047 0.000 0.943 206 E HN 0.516 nan 8.360 nan 0.000 0.444 207 R N 1.724 122.175 120.500 -0.081 0.000 2.491 207 R HA 0.259 4.599 4.340 -0.000 0.000 0.283 207 R C -0.089 176.189 176.300 -0.038 0.000 1.072 207 R CA -0.465 55.614 56.100 -0.035 0.000 1.048 207 R CB 0.708 30.979 30.300 -0.047 0.000 0.983 207 R HN 0.298 nan 8.270 nan 0.000 0.450 208 R N 0.000 120.489 120.500 -0.018 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535