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 2q0q_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDS LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIXL GTNDTKAYFR DATA SEQUENCE RTPLDIALGX SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPXPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFXKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.507 177.584 -0.128 0.000 1.274 2 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 2 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 3 K N 0.925 121.206 120.400 -0.198 0.000 2.298 3 K HA 0.471 4.791 4.320 0.000 0.000 0.280 3 K C -0.437 176.192 176.600 0.048 0.000 1.032 3 K CA -0.071 56.173 56.287 -0.072 0.000 0.958 3 K CB 0.999 33.467 32.500 -0.053 0.000 0.978 3 K HN 0.557 nan 8.250 nan 0.000 0.472 4 R N 2.604 123.128 120.500 0.039 0.000 2.387 4 R HA 0.388 4.729 4.340 0.000 0.000 0.314 4 R C -0.561 175.772 176.300 0.056 0.000 0.958 4 R CA -0.707 55.417 56.100 0.040 0.000 0.846 4 R CB 0.962 31.256 30.300 -0.009 0.000 1.147 4 R HN 0.388 nan 8.270 nan 0.000 0.447 5 I N 4.930 125.540 120.570 0.067 0.000 2.382 5 I HA 0.202 4.372 4.170 0.000 0.000 0.285 5 I C -0.592 175.551 176.117 0.043 0.000 1.007 5 I CA -0.997 60.344 61.300 0.068 0.000 1.142 5 I CB 1.212 39.263 38.000 0.084 0.000 1.289 5 I HN 0.448 nan 8.210 nan 0.000 0.453 6 L N 7.279 128.530 121.223 0.047 0.000 2.265 6 L HA 0.450 4.790 4.340 0.000 0.000 0.288 6 L C -0.446 176.500 176.870 0.126 0.000 1.058 6 L CA 0.238 55.106 54.840 0.046 0.000 0.809 6 L CB 0.892 42.976 42.059 0.041 0.000 1.179 6 L HN 0.632 nan 8.230 nan 0.000 0.429 7 C N 6.002 125.380 119.300 0.131 0.000 2.223 7 C HA 0.384 4.844 4.460 0.000 0.000 0.324 7 C C -0.214 174.936 174.990 0.267 0.000 1.196 7 C CA -0.696 58.451 59.018 0.215 0.000 1.628 7 C CB -1.126 26.677 27.740 0.105 0.000 2.229 7 C HN 0.671 nan 8.230 nan 0.000 0.486 8 F N 3.124 123.165 119.950 0.153 0.000 2.411 8 F HA 0.763 5.290 4.527 0.000 0.000 0.352 8 F C 0.534 176.435 175.800 0.168 0.000 1.123 8 F CA 0.313 58.400 58.000 0.144 0.000 1.044 8 F CB 0.804 39.886 39.000 0.137 0.000 1.135 8 F HN 0.702 nan 8.300 nan 0.000 0.461 9 G N 4.198 112.812 108.800 -0.310 0.000 2.570 9 G HA2 0.383 4.343 3.960 0.000 0.000 0.310 9 G HA3 0.383 4.343 3.960 0.000 0.000 0.310 9 G C -1.719 173.058 174.900 -0.204 0.000 1.266 9 G CA -0.362 44.654 45.100 -0.140 0.000 0.825 9 G HN 0.565 nan 8.290 nan 0.000 0.483 10 D N -1.605 118.772 120.400 -0.038 0.000 2.535 10 D HA 0.411 5.052 4.640 0.000 0.000 0.240 10 D C 2.009 178.363 176.300 0.091 0.000 1.200 10 D CA 0.815 54.801 54.000 -0.024 0.000 1.088 10 D CB -0.187 40.605 40.800 -0.013 0.000 1.197 10 D HN 0.573 nan 8.370 nan 0.000 0.620 11 S N -0.757 115.014 115.700 0.119 0.000 2.419 11 S HA -0.122 4.348 4.470 0.000 0.000 0.233 11 S C 2.079 176.871 174.600 0.320 0.000 1.016 11 S CA 0.673 59.045 58.200 0.286 0.000 0.974 11 S CB -0.978 62.372 63.200 0.250 0.000 0.786 11 S HN 0.454 nan 8.310 nan 0.000 0.492 12 L N 1.085 122.392 121.223 0.141 0.000 2.131 12 L HA -0.077 4.263 4.340 0.000 0.000 0.210 12 L C 2.806 179.857 176.870 0.301 0.000 1.092 12 L CA 1.488 56.322 54.840 -0.010 0.000 0.759 12 L CB -1.214 40.672 42.059 -0.288 0.000 0.903 12 L HN 0.367 nan 8.230 nan 0.000 0.435 13 T N -1.727 113.007 114.554 0.300 0.000 2.894 13 T HA -0.167 4.183 4.350 0.000 0.000 0.258 13 T C 1.372 176.070 174.700 -0.004 0.000 1.043 13 T CA 0.766 62.950 62.100 0.139 0.000 1.141 13 T CB -0.279 68.696 68.868 0.178 0.000 0.873 13 T HN 0.450 nan 8.240 nan 0.000 0.449 14 W N 1.959 123.240 121.300 -0.031 0.000 2.338 14 W HA 0.055 4.715 4.660 0.000 0.000 0.304 14 W C 1.320 177.850 176.519 0.019 0.000 1.212 14 W CA 1.569 58.903 57.345 -0.017 0.000 1.264 14 W CB -0.272 29.210 29.460 0.038 0.000 1.142 14 W HN 0.376 nan 8.180 nan 0.000 0.512 15 G N -1.131 107.777 108.800 0.180 0.000 2.327 15 G HA2 -0.236 3.725 3.960 0.000 0.000 0.159 15 G HA3 -0.236 3.725 3.960 0.000 0.000 0.159 15 G C -0.410 174.613 174.900 0.205 0.000 1.056 15 G CA -0.446 44.748 45.100 0.157 0.000 0.751 15 G HN 0.282 nan 8.290 nan 0.000 0.488 16 W N 1.670 123.109 121.300 0.232 0.000 2.322 16 W HA 0.436 5.096 4.660 -0.000 0.000 0.328 16 W C -0.101 176.298 176.519 -0.200 0.000 1.395 16 W CA -0.068 57.327 57.345 0.084 0.000 1.267 16 W CB 0.886 30.225 29.460 -0.202 0.000 1.259 16 W HN 0.207 nan 8.180 nan 0.000 0.560 17 V N 10.334 129.961 119.914 -0.479 0.000 2.427 17 V HA 0.067 4.187 4.120 0.000 0.000 0.268 17 V C -1.548 174.481 176.094 -0.109 0.000 1.046 17 V CA -1.504 60.412 62.300 -0.641 0.000 0.970 17 V CB 0.649 31.988 31.823 -0.806 0.000 1.001 17 V HN 0.376 nan 8.190 nan 0.000 0.476 18 P HA 0.237 nan 4.420 nan 0.000 0.271 18 P C -0.670 176.768 177.300 0.229 0.000 1.216 18 P CA 0.110 63.432 63.100 0.370 0.000 0.771 18 P CB 1.031 32.960 31.700 0.381 0.000 0.864 19 V N -0.087 120.005 119.914 0.296 0.000 2.823 19 V HA 0.376 4.496 4.120 0.000 0.000 0.312 19 V C 1.233 177.485 176.094 0.263 0.000 1.072 19 V CA -0.729 61.695 62.300 0.207 0.000 0.937 19 V CB 1.971 33.871 31.823 0.128 0.000 1.013 19 V HN 0.412 nan 8.190 nan 0.000 0.430 20 E N 1.590 121.911 120.200 0.202 0.000 2.118 20 E HA -0.200 4.150 4.350 0.000 0.000 0.195 20 E C 1.007 177.768 176.600 0.269 0.000 0.992 20 E CA 1.895 58.423 56.400 0.214 0.000 0.804 20 E CB 0.063 29.851 29.700 0.147 0.000 0.741 20 E HN 1.060 nan 8.360 nan 0.000 0.458 21 D N -0.842 119.695 120.400 0.229 0.000 2.323 21 D HA 0.037 4.678 4.640 0.000 0.000 0.239 21 D C 1.219 177.648 176.300 0.214 0.000 1.129 21 D CA 0.765 54.923 54.000 0.264 0.000 0.865 21 D CB 0.239 41.131 40.800 0.154 0.000 0.913 21 D HN 0.225 nan 8.370 nan 0.000 0.517 22 G N -0.012 108.928 108.800 0.233 0.000 4.526 22 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 22 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 22 G C 0.412 175.462 174.900 0.249 0.000 1.428 22 G CA 0.624 45.757 45.100 0.054 0.000 0.928 22 G HN 1.288 nan 8.290 nan 0.000 0.639 23 A N 0.378 123.246 122.820 0.079 0.000 2.608 23 A HA 0.815 5.135 4.320 0.000 0.000 0.292 23 A C -2.748 174.840 177.584 0.007 0.000 1.066 23 A CA 0.127 52.244 52.037 0.133 0.000 0.676 23 A CB 1.196 20.329 19.000 0.222 0.000 1.277 23 A HN 0.841 nan 8.150 nan 0.000 0.413 24 P HA 0.695 nan 4.420 nan 0.000 0.278 24 P C -0.311 176.870 177.300 -0.198 0.000 1.266 24 P CA -0.034 63.005 63.100 -0.102 0.000 0.807 24 P CB 1.809 33.452 31.700 -0.096 0.000 1.094 25 T N -1.333 112.978 114.554 -0.404 0.000 2.618 25 T HA 0.491 4.841 4.350 0.000 0.000 0.286 25 T C -1.213 173.267 174.700 -0.366 0.000 1.027 25 T CA -0.350 61.473 62.100 -0.462 0.000 1.063 25 T CB 1.255 69.650 68.868 -0.788 0.000 1.440 25 T HN 0.431 nan 8.240 nan 0.000 0.505 26 E N 0.080 120.075 120.200 -0.342 0.000 2.404 26 E HA 0.605 4.956 4.350 0.000 0.000 0.264 26 E C -1.058 175.346 176.600 -0.327 0.000 0.946 26 E CA -0.796 55.477 56.400 -0.211 0.000 0.806 26 E CB 1.035 30.620 29.700 -0.192 0.000 1.334 26 E HN 0.438 nan 8.360 nan 0.000 0.429 27 R N 0.554 120.796 120.500 -0.430 0.000 2.349 27 R HA 0.327 4.667 4.340 0.000 0.000 0.299 27 R C -0.684 175.346 176.300 -0.451 0.000 1.027 27 R CA -0.508 55.127 56.100 -0.776 0.000 0.958 27 R CB 0.341 30.034 30.300 -1.012 0.000 1.047 27 R HN 0.340 nan 8.270 nan 0.000 0.468 28 F N 2.035 121.788 119.950 -0.329 0.000 2.628 28 F HA 0.021 4.548 4.527 0.000 0.000 0.362 28 F C 1.178 176.851 175.800 -0.212 0.000 1.148 28 F CA 0.650 58.536 58.000 -0.191 0.000 1.352 28 F CB 0.297 39.232 39.000 -0.109 0.000 1.081 28 F HN 0.578 nan 8.300 nan 0.000 0.605 29 A N 5.463 128.341 122.820 0.097 0.000 2.466 29 A HA 0.195 4.515 4.320 0.000 0.000 0.238 29 A C -1.342 176.223 177.584 -0.031 0.000 1.074 29 A CA -0.998 51.039 52.037 -0.000 0.000 0.774 29 A CB -0.386 18.624 19.000 0.016 0.000 1.015 29 A HN 0.591 nan 8.150 nan 0.000 0.498 30 P HA -0.153 nan 4.420 nan 0.000 0.221 30 P C 0.373 177.635 177.300 -0.063 0.000 1.145 30 P CA 1.603 64.656 63.100 -0.078 0.000 0.795 30 P CB -0.038 31.621 31.700 -0.068 0.000 0.775 31 D N -1.284 119.092 120.400 -0.041 0.000 2.339 31 D HA -0.005 4.636 4.640 0.000 0.000 0.217 31 D C 1.483 177.759 176.300 -0.039 0.000 1.050 31 D CA 0.138 54.118 54.000 -0.034 0.000 0.856 31 D CB -0.603 40.184 40.800 -0.021 0.000 0.922 31 D HN 0.065 nan 8.370 nan 0.000 0.518 32 V N 0.444 120.329 119.914 -0.048 0.000 2.806 32 V HA 0.055 4.175 4.120 0.000 0.000 0.239 32 V C 1.242 177.242 176.094 -0.157 0.000 1.113 32 V CA 0.109 62.354 62.300 -0.092 0.000 1.137 32 V CB -0.178 31.610 31.823 -0.058 0.000 0.865 32 V HN 0.219 nan 8.190 nan 0.000 0.482 33 R N 1.916 122.341 120.500 -0.124 0.000 2.698 33 R HA -0.084 4.256 4.340 0.000 0.000 0.266 33 R C 1.398 177.647 176.300 -0.084 0.000 1.026 33 R CA 0.305 56.328 56.100 -0.128 0.000 1.102 33 R CB 0.163 30.382 30.300 -0.134 0.000 0.978 33 R HN 0.675 nan 8.270 nan 0.000 0.436 34 W N 2.710 124.006 121.300 -0.005 0.000 2.374 34 W HA -0.199 4.461 4.660 0.000 0.000 0.288 34 W C 1.019 177.538 176.519 -0.001 0.000 1.218 34 W CA 1.257 58.604 57.345 0.003 0.000 1.245 34 W CB -1.155 28.343 29.460 0.062 0.000 1.126 34 W HN 0.719 nan 8.180 nan 0.000 0.545 35 T N -0.912 113.288 114.554 -0.591 0.000 2.833 35 T HA -0.033 4.317 4.350 0.000 0.000 0.269 35 T C 2.143 176.745 174.700 -0.164 0.000 1.054 35 T CA 1.723 63.537 62.100 -0.478 0.000 1.135 35 T CB -1.155 67.317 68.868 -0.661 0.000 0.869 35 T HN 0.218 nan 8.240 nan 0.000 0.466 36 G N 1.052 109.766 108.800 -0.143 0.000 2.394 36 G HA2 -0.070 3.890 3.960 0.000 0.000 0.215 36 G HA3 -0.070 3.890 3.960 0.000 0.000 0.215 36 G C 1.641 176.525 174.900 -0.026 0.000 1.165 36 G CA 0.745 45.800 45.100 -0.075 0.000 0.784 36 G HN 0.471 nan 8.290 nan 0.000 0.535 37 V N 0.929 120.845 119.914 0.003 0.000 2.343 37 V HA -0.156 3.964 4.120 0.000 0.000 0.247 37 V C 2.689 178.802 176.094 0.031 0.000 1.051 37 V CA 1.646 63.960 62.300 0.024 0.000 1.036 37 V CB -0.543 31.307 31.823 0.046 0.000 0.654 37 V HN 0.352 nan 8.190 nan 0.000 0.451 38 L N 1.069 122.340 121.223 0.079 0.000 2.012 38 L HA -0.162 4.178 4.340 0.000 0.000 0.210 38 L C 2.478 179.344 176.870 -0.005 0.000 1.073 38 L CA 2.532 57.405 54.840 0.055 0.000 0.748 38 L CB -1.028 41.123 42.059 0.155 0.000 0.891 38 L HN 0.226 nan 8.230 nan 0.000 0.431 39 A N -0.979 121.842 122.820 0.001 0.000 1.883 39 A HA -0.286 4.034 4.320 0.000 0.000 0.217 39 A C 2.311 179.899 177.584 0.008 0.000 1.186 39 A CA 1.918 53.958 52.037 0.004 0.000 0.624 39 A CB -0.864 18.135 19.000 -0.001 0.000 0.822 39 A HN 0.693 nan 8.150 nan 0.000 0.444 40 Q N -0.912 118.888 119.800 -0.000 0.000 2.079 40 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 40 Q C 1.993 177.991 176.000 -0.003 0.000 0.974 40 Q CA 1.717 57.521 55.803 0.002 0.000 0.840 40 Q CB -0.316 28.419 28.738 -0.004 0.000 0.898 40 Q HN 0.658 nan 8.270 nan 0.000 0.430 41 Q N 0.347 120.135 119.800 -0.020 0.000 2.079 41 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 41 Q C 2.358 178.323 176.000 -0.059 0.000 0.974 41 Q CA 0.987 56.767 55.803 -0.040 0.000 0.840 41 Q CB -0.194 28.510 28.738 -0.057 0.000 0.898 41 Q HN 0.427 nan 8.270 nan 0.000 0.430 42 L N -0.565 120.603 121.223 -0.092 0.000 2.109 42 L HA -0.037 4.303 4.340 0.000 0.000 0.207 42 L C 1.324 178.262 176.870 0.113 0.000 1.086 42 L CA 0.740 55.486 54.840 -0.156 0.000 0.760 42 L CB -0.657 41.168 42.059 -0.390 0.000 0.910 42 L HN 0.337 nan 8.230 nan 0.000 0.437 43 G N -0.723 108.143 108.800 0.110 0.000 2.698 43 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 43 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 43 G C 0.620 175.629 174.900 0.182 0.000 1.352 43 G CA -0.034 45.144 45.100 0.130 0.000 0.879 43 G HN 0.318 nan 8.290 nan 0.000 0.567 44 A N -1.297 121.586 122.820 0.105 0.000 2.121 44 A HA 0.164 4.484 4.320 0.000 0.000 0.218 44 A C 1.783 179.372 177.584 0.009 0.000 1.154 44 A CA 2.229 54.299 52.037 0.055 0.000 0.679 44 A CB -0.259 18.755 19.000 0.023 0.000 0.795 44 A HN 0.620 nan 8.150 nan 0.000 0.458 45 D N -1.213 119.174 120.400 -0.022 0.000 2.363 45 D HA 0.165 4.805 4.640 0.000 0.000 0.226 45 D C -0.338 175.585 176.300 -0.628 0.000 1.020 45 D CA 0.619 54.431 54.000 -0.313 0.000 0.892 45 D CB -0.059 40.478 40.800 -0.438 0.000 0.900 45 D HN 0.459 nan 8.370 nan 0.000 0.531 46 F N -0.149 119.797 119.950 -0.007 0.000 2.603 46 F HA 0.379 4.906 4.527 0.000 0.000 0.317 46 F C 0.249 176.043 175.800 -0.010 0.000 1.066 46 F CA -1.199 56.796 58.000 -0.009 0.000 0.941 46 F CB 2.092 41.088 39.000 -0.006 0.000 1.291 46 F HN -0.420 nan 8.300 nan 0.000 0.472 47 E N 1.138 121.442 120.200 0.173 0.000 2.256 47 E HA 0.645 4.995 4.350 0.000 0.000 0.268 47 E C -2.010 174.633 176.600 0.073 0.000 0.877 47 E CA -0.649 55.804 56.400 0.088 0.000 0.757 47 E CB 2.345 32.067 29.700 0.037 0.000 1.183 47 E HN 0.444 nan 8.360 nan 0.000 0.418 48 V N 5.709 125.645 119.914 0.037 0.000 2.459 48 V HA 0.443 4.563 4.120 0.000 0.000 0.295 48 V C -0.072 176.002 176.094 -0.034 0.000 1.029 48 V CA -0.589 61.715 62.300 0.006 0.000 0.874 48 V CB 1.422 33.242 31.823 -0.006 0.000 0.985 48 V HN 0.627 nan 8.190 nan 0.000 0.438 49 I N 4.018 124.553 120.570 -0.059 0.000 2.362 49 I HA 0.415 4.585 4.170 0.000 0.000 0.289 49 I C -0.019 176.041 176.117 -0.094 0.000 0.994 49 I CA -0.390 60.838 61.300 -0.119 0.000 1.158 49 I CB 1.706 39.555 38.000 -0.253 0.000 1.315 49 I HN 0.616 nan 8.210 nan 0.000 0.451 50 E N 6.550 126.703 120.200 -0.078 0.000 2.115 50 E HA 0.286 4.636 4.350 0.000 0.000 0.282 50 E C -0.714 175.903 176.600 0.030 0.000 0.987 50 E CA -0.384 55.981 56.400 -0.058 0.000 0.797 50 E CB 1.286 30.930 29.700 -0.093 0.000 1.086 50 E HN 0.397 nan 8.360 nan 0.000 0.397 51 E N 2.418 122.669 120.200 0.085 0.000 3.651 51 E HA 0.207 4.557 4.350 0.000 0.000 0.220 51 E C -0.667 175.958 176.600 0.043 0.000 1.222 51 E CA -0.317 56.188 56.400 0.174 0.000 1.114 51 E CB 1.341 31.279 29.700 0.398 0.000 1.278 51 E HN 0.589 nan 8.360 nan 0.000 0.412 52 G N 1.236 110.066 108.800 0.050 0.000 2.368 52 G HA2 0.508 4.468 3.960 0.000 0.000 0.320 52 G HA3 0.508 4.468 3.960 0.000 0.000 0.320 52 G C -0.977 173.947 174.900 0.041 0.000 1.158 52 G CA -0.460 44.658 45.100 0.030 0.000 0.912 52 G HN 0.147 nan 8.290 nan 0.000 0.456 53 L N 2.339 123.489 121.223 -0.123 0.000 2.372 53 L HA 0.578 4.918 4.340 0.000 0.000 0.274 53 L C 0.276 177.049 176.870 -0.162 0.000 0.988 53 L CA -0.514 54.205 54.840 -0.202 0.000 0.833 53 L CB 1.711 43.600 42.059 -0.284 0.000 1.236 53 L HN 0.401 nan 8.230 nan 0.000 0.410 54 S N 4.091 119.661 115.700 -0.216 0.000 2.552 54 S HA 0.439 4.910 4.470 0.000 0.000 0.289 54 S C 1.152 175.717 174.600 -0.059 0.000 1.304 54 S CA 0.441 58.589 58.200 -0.087 0.000 1.063 54 S CB 0.699 63.862 63.200 -0.061 0.000 0.848 54 S HN 1.601 nan 8.310 nan 0.000 0.499 55 A N 1.740 124.552 122.820 -0.014 0.000 3.383 55 A HA -0.221 4.099 4.320 0.000 0.000 0.264 55 A C 0.720 178.318 177.584 0.022 0.000 1.154 55 A CA 1.173 53.227 52.037 0.027 0.000 1.179 55 A CB -1.822 17.213 19.000 0.059 0.000 1.133 55 A HN 0.796 nan 8.150 nan 0.000 0.933 56 R N 1.109 121.586 120.500 -0.038 0.000 2.570 56 R HA 0.355 4.695 4.340 0.000 0.000 0.277 56 R C 0.768 177.041 176.300 -0.044 0.000 1.039 56 R CA 1.048 57.109 56.100 -0.066 0.000 1.065 56 R CB 0.261 30.460 30.300 -0.168 0.000 0.964 56 R HN 0.757 nan 8.270 nan 0.000 0.428 57 T N -0.110 114.411 114.554 -0.055 0.000 2.937 57 T HA 0.187 4.537 4.350 0.000 0.000 0.283 57 T C 1.492 176.164 174.700 -0.046 0.000 1.012 57 T CA -0.214 61.824 62.100 -0.105 0.000 0.997 57 T CB 1.557 70.259 68.868 -0.276 0.000 1.136 57 T HN 0.707 nan 8.240 nan 0.000 0.551 58 T N -0.162 114.367 114.554 -0.041 0.000 2.614 58 T HA -0.100 4.250 4.350 0.000 0.000 0.263 58 T C 1.089 175.807 174.700 0.029 0.000 1.055 58 T CA 1.528 63.645 62.100 0.027 0.000 1.162 58 T CB -0.604 68.279 68.868 0.025 0.000 0.863 58 T HN 0.893 nan 8.240 nan 0.000 0.414 59 N N 0.308 118.990 118.700 -0.030 0.000 2.453 59 N HA 0.233 4.973 4.740 0.000 0.000 0.267 59 N C -0.943 174.539 175.510 -0.047 0.000 1.482 59 N CA -0.526 52.519 53.050 -0.009 0.000 0.841 59 N CB -0.467 38.026 38.487 0.010 0.000 1.408 59 N HN 0.662 nan 8.380 nan 0.000 0.490 60 I N 0.376 120.874 120.570 -0.120 0.000 2.498 60 I HA 0.385 4.555 4.170 0.000 0.000 0.290 60 I C -1.137 174.939 176.117 -0.068 0.000 1.032 60 I CA -0.492 60.724 61.300 -0.140 0.000 1.073 60 I CB 1.555 39.372 38.000 -0.305 0.000 1.251 60 I HN -0.145 nan 8.210 nan 0.000 0.426 61 D N 6.288 126.718 120.400 0.050 0.000 2.455 61 D HA 0.036 4.676 4.640 0.000 0.000 0.241 61 D C -0.445 176.029 176.300 0.291 0.000 1.138 61 D CA 0.439 54.516 54.000 0.127 0.000 0.877 61 D CB 0.786 41.654 40.800 0.114 0.000 1.187 61 D HN 0.418 nan 8.370 nan 0.000 0.451 62 D N 2.448 123.039 120.400 0.317 0.000 2.277 62 D HA 0.085 4.725 4.640 0.000 0.000 0.249 62 D C -1.549 174.882 176.300 0.218 0.000 1.134 62 D CA -1.795 52.469 54.000 0.441 0.000 0.863 62 D CB 1.677 42.712 40.800 0.392 0.000 1.143 62 D HN 0.072 nan 8.370 nan 0.000 0.458 63 P HA -0.087 nan 4.420 nan 0.000 0.226 63 P C 1.038 178.330 177.300 -0.014 0.000 1.153 63 P CA 0.893 64.015 63.100 0.038 0.000 0.777 63 P CB 0.094 31.780 31.700 -0.023 0.000 0.794 64 T N -5.344 109.190 114.554 -0.032 0.000 3.065 64 T HA 0.110 4.460 4.350 0.000 0.000 0.252 64 T C 0.312 175.015 174.700 0.006 0.000 1.099 64 T CA 0.018 62.092 62.100 -0.042 0.000 1.063 64 T CB -0.063 68.756 68.868 -0.081 0.000 0.948 64 T HN -0.068 nan 8.240 nan 0.000 0.506 65 D N 1.067 121.492 120.400 0.042 0.000 2.738 65 D HA 0.238 4.878 4.640 0.000 0.000 0.218 65 D C -2.610 173.726 176.300 0.061 0.000 1.345 65 D CA -1.625 52.402 54.000 0.045 0.000 0.943 65 D CB 2.389 43.221 40.800 0.053 0.000 1.514 65 D HN -0.120 nan 8.370 nan 0.000 0.585 66 P HA 0.107 nan 4.420 nan 0.000 0.245 66 P C 0.741 178.077 177.300 0.061 0.000 1.212 66 P CA 0.114 63.249 63.100 0.058 0.000 0.774 66 P CB 0.369 32.097 31.700 0.047 0.000 0.999 67 R N -0.478 120.051 120.500 0.048 0.000 2.317 67 R HA 0.253 4.593 4.340 0.000 0.000 0.208 67 R C 1.696 178.007 176.300 0.018 0.000 0.914 67 R CA 0.246 56.367 56.100 0.035 0.000 1.060 67 R CB -0.131 30.172 30.300 0.005 0.000 1.015 67 R HN 0.253 nan 8.270 nan 0.000 0.498 68 L N 0.205 121.451 121.223 0.038 0.000 2.640 68 L HA 0.143 4.483 4.340 0.000 0.000 0.230 68 L C 0.484 177.369 176.870 0.026 0.000 1.123 68 L CA -0.256 54.598 54.840 0.022 0.000 0.900 68 L CB -0.032 42.068 42.059 0.068 0.000 1.146 68 L HN 0.056 nan 8.230 nan 0.000 0.484 69 N N 1.426 120.159 118.700 0.056 0.000 2.401 69 N HA 0.049 4.789 4.740 0.000 0.000 0.255 69 N C 1.106 176.685 175.510 0.116 0.000 1.110 69 N CA 0.342 53.430 53.050 0.062 0.000 0.949 69 N CB 1.811 40.342 38.487 0.073 0.000 1.110 69 N HN 0.126 nan 8.380 nan 0.000 0.490 70 G N 3.242 112.116 108.800 0.125 0.000 2.446 70 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 70 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 70 G C 1.291 176.401 174.900 0.350 0.000 1.168 70 G CA 1.032 46.307 45.100 0.293 0.000 0.771 70 G HN 0.691 nan 8.290 nan 0.000 0.551 71 A N 0.514 123.454 122.820 0.200 0.000 2.015 71 A HA 0.086 4.406 4.320 0.000 0.000 0.219 71 A C 2.634 180.295 177.584 0.128 0.000 1.163 71 A CA 2.037 54.155 52.037 0.135 0.000 0.646 71 A CB -0.388 18.659 19.000 0.078 0.000 0.806 71 A HN 0.302 nan 8.150 nan 0.000 0.448 72 S N -2.268 113.524 115.700 0.153 0.000 2.423 72 S HA -0.096 4.374 4.470 0.000 0.000 0.231 72 S C 1.644 176.357 174.600 0.187 0.000 1.014 72 S CA 1.370 59.656 58.200 0.143 0.000 0.965 72 S CB -0.343 62.939 63.200 0.138 0.000 0.785 72 S HN 0.766 nan 8.310 nan 0.000 0.495 73 Y N 0.533 120.901 120.300 0.114 0.000 2.522 73 Y HA 0.289 4.840 4.550 0.000 0.000 0.277 73 Y C 1.790 177.733 175.900 0.072 0.000 1.104 73 Y CA -0.010 58.170 58.100 0.133 0.000 1.260 73 Y CB -0.167 38.435 38.460 0.238 0.000 1.151 73 Y HN 0.122 nan 8.280 nan 0.000 0.539 74 L N 1.738 123.061 121.223 0.167 0.000 2.012 74 L HA -0.067 4.273 4.340 0.000 0.000 0.210 74 L C -1.011 175.760 176.870 -0.164 0.000 1.073 74 L CA 2.119 56.835 54.840 -0.206 0.000 0.748 74 L CB -1.569 40.215 42.059 -0.459 0.000 0.891 74 L HN 0.047 nan 8.230 nan 0.000 0.431 75 P HA -0.110 nan 4.420 nan 0.000 0.215 75 P C 1.820 179.061 177.300 -0.098 0.000 1.153 75 P CA 1.768 64.819 63.100 -0.081 0.000 0.853 75 P CB -0.032 31.640 31.700 -0.046 0.000 0.788 76 S N -1.264 114.358 115.700 -0.131 0.000 2.382 76 S HA -0.183 4.287 4.470 0.000 0.000 0.228 76 S C 2.106 176.582 174.600 -0.207 0.000 1.027 76 S CA 1.262 59.359 58.200 -0.171 0.000 0.991 76 S CB -1.465 61.603 63.200 -0.220 0.000 0.823 76 S HN 0.280 nan 8.310 nan 0.000 0.469 77 C N 1.736 120.892 119.300 -0.240 0.000 2.453 77 C HA 0.043 4.503 4.460 0.000 0.000 0.277 77 C C 2.435 177.424 174.990 -0.002 0.000 1.262 77 C CA 0.484 59.434 59.018 -0.115 0.000 1.718 77 C CB -1.567 26.191 27.740 0.030 0.000 2.031 77 C HN 0.561 nan 8.230 nan 0.000 0.480 78 L N 1.259 122.455 121.223 -0.044 0.000 2.012 78 L HA -0.128 4.212 4.340 0.000 0.000 0.210 78 L C 3.004 179.869 176.870 -0.008 0.000 1.073 78 L CA 1.895 56.730 54.840 -0.010 0.000 0.748 78 L CB -0.803 41.228 42.059 -0.046 0.000 0.891 78 L HN 0.440 nan 8.230 nan 0.000 0.431 79 A N -0.883 121.912 122.820 -0.043 0.000 1.969 79 A HA -0.166 4.154 4.320 0.000 0.000 0.218 79 A C 2.335 179.880 177.584 -0.065 0.000 1.169 79 A CA 2.057 54.074 52.037 -0.034 0.000 0.635 79 A CB -0.773 18.204 19.000 -0.038 0.000 0.810 79 A HN 0.387 nan 8.150 nan 0.000 0.445 80 T N -0.817 113.651 114.554 -0.144 0.000 2.746 80 T HA -0.111 4.239 4.350 0.000 0.000 0.267 80 T C 1.519 176.031 174.700 -0.313 0.000 1.039 80 T CA 1.561 63.494 62.100 -0.277 0.000 1.142 80 T CB -0.332 68.259 68.868 -0.462 0.000 0.866 80 T HN 0.631 nan 8.240 nan 0.000 0.444 81 H N -0.093 118.970 119.070 -0.013 0.000 2.586 81 H HA 0.359 4.915 4.556 0.000 0.000 0.273 81 H C 0.572 175.867 175.328 -0.055 0.000 0.997 81 H CA -0.198 55.840 56.048 -0.017 0.000 1.177 81 H CB -0.104 29.659 29.762 0.003 0.000 1.471 81 H HN 0.296 nan 8.280 nan 0.000 0.538 82 L N 3.806 125.040 121.223 0.017 0.000 2.514 82 L HA 0.037 4.378 4.340 0.000 0.000 0.280 82 L C -1.656 175.068 176.870 -0.243 0.000 1.223 82 L CA -1.314 53.468 54.840 -0.098 0.000 0.864 82 L CB 0.126 42.191 42.059 0.010 0.000 1.118 82 L HN -0.012 nan 8.230 nan 0.000 0.494 83 P HA 0.323 nan 4.420 nan 0.000 0.279 83 P C -1.096 176.047 177.300 -0.261 0.000 1.239 83 P CA -0.254 62.437 63.100 -0.681 0.000 0.789 83 P CB 1.289 32.364 31.700 -1.043 0.000 0.933 84 L N 2.134 123.264 121.223 -0.155 0.000 2.401 84 L HA 0.376 4.716 4.340 0.000 0.000 0.266 84 L C 0.941 177.793 176.870 -0.029 0.000 0.991 84 L CA -0.512 54.295 54.840 -0.056 0.000 0.818 84 L CB 2.468 44.522 42.059 -0.009 0.000 1.321 84 L HN 0.284 nan 8.230 nan 0.000 0.413 85 D N 1.321 121.721 120.400 -0.000 0.000 2.379 85 D HA 0.188 4.828 4.640 0.000 0.000 0.218 85 D C -0.328 175.997 176.300 0.041 0.000 1.006 85 D CA 0.741 54.755 54.000 0.023 0.000 0.893 85 D CB 1.591 42.413 40.800 0.037 0.000 1.019 85 D HN 0.098 nan 8.370 nan 0.000 0.503 86 L N 0.667 121.918 121.223 0.047 0.000 2.505 86 L HA 0.335 4.676 4.340 0.000 0.000 0.259 86 L C -1.866 175.039 176.870 0.058 0.000 0.952 86 L CA -0.713 54.159 54.840 0.053 0.000 0.840 86 L CB 2.480 44.575 42.059 0.061 0.000 1.358 86 L HN -0.344 nan 8.230 nan 0.000 0.409 87 V N 5.479 125.430 119.914 0.061 0.000 2.444 87 V HA 0.515 4.636 4.120 0.000 0.000 0.294 87 V C -0.112 176.046 176.094 0.108 0.000 1.022 87 V CA -0.406 61.943 62.300 0.082 0.000 0.850 87 V CB 1.587 33.443 31.823 0.054 0.000 0.992 87 V HN 0.590 nan 8.190 nan 0.000 0.426 88 I N 6.294 126.955 120.570 0.152 0.000 2.315 88 I HA 0.475 4.645 4.170 0.000 0.000 0.291 88 I C -0.190 176.073 176.117 0.243 0.000 1.006 88 I CA 0.015 61.420 61.300 0.176 0.000 1.265 88 I CB 1.000 39.121 38.000 0.203 0.000 1.387 88 I HN 0.472 nan 8.210 nan 0.000 0.475 92 G N -0.935 107.951 108.800 0.144 0.000 2.545 92 G HA2 -0.217 3.743 3.960 0.000 0.000 0.195 92 G HA3 -0.217 3.743 3.960 0.000 0.000 0.195 92 G C 0.704 175.637 174.900 0.054 0.000 1.009 92 G CA 0.382 45.563 45.100 0.135 0.000 0.703 92 G HN 0.541 nan 8.290 nan 0.000 0.479 93 T N 1.759 116.340 114.554 0.045 0.000 2.684 93 T HA -0.126 4.224 4.350 0.000 0.000 0.267 93 T C 2.150 176.932 174.700 0.135 0.000 1.036 93 T CA 1.703 63.825 62.100 0.037 0.000 1.148 93 T CB -0.271 68.579 68.868 -0.031 0.000 0.863 93 T HN 0.384 nan 8.240 nan 0.000 0.436 94 N N 1.184 119.944 118.700 0.100 0.000 2.396 94 N HA -0.055 4.685 4.740 0.000 0.000 0.180 94 N C 1.240 176.788 175.510 0.064 0.000 1.028 94 N CA 0.847 53.962 53.050 0.109 0.000 0.893 94 N CB -0.342 38.192 38.487 0.079 0.000 0.967 94 N HN 0.438 nan 8.380 nan 0.000 0.440 95 D N -0.541 119.835 120.400 -0.039 0.000 2.309 95 D HA -0.096 4.544 4.640 0.000 0.000 0.212 95 D C 1.740 178.051 176.300 0.018 0.000 0.968 95 D CA 1.025 54.941 54.000 -0.141 0.000 0.882 95 D CB -0.245 40.476 40.800 -0.132 0.000 0.918 95 D HN 0.388 nan 8.370 nan 0.000 0.503 96 T N -2.288 112.301 114.554 0.058 0.000 3.148 96 T HA 0.052 4.402 4.350 0.000 0.000 0.253 96 T C 0.738 175.445 174.700 0.012 0.000 1.134 96 T CA -0.304 61.833 62.100 0.061 0.000 1.051 96 T CB -0.081 68.838 68.868 0.085 0.000 0.959 96 T HN -0.101 nan 8.240 nan 0.000 0.525 97 K N 0.940 121.254 120.400 -0.144 0.000 2.485 97 K HA 0.399 4.719 4.320 0.000 0.000 0.277 97 K C 1.562 177.890 176.600 -0.452 0.000 0.990 97 K CA 0.076 56.026 56.287 -0.562 0.000 0.994 97 K CB 0.486 32.337 32.500 -1.083 0.000 0.906 97 K HN 0.207 nan 8.250 nan 0.000 0.488 98 A N 3.138 125.741 122.820 -0.361 0.000 1.940 98 A HA -0.216 4.104 4.320 0.000 0.000 0.219 98 A C 1.828 179.314 177.584 -0.165 0.000 1.176 98 A CA 1.634 53.561 52.037 -0.182 0.000 0.631 98 A CB -0.834 18.099 19.000 -0.111 0.000 0.814 98 A HN 0.880 nan 8.150 nan 0.000 0.446 99 Y N -3.461 116.672 120.300 -0.279 0.000 2.571 99 Y HA 0.167 4.717 4.550 0.000 0.000 0.294 99 Y C 1.608 177.354 175.900 -0.257 0.000 1.141 99 Y CA 0.361 58.284 58.100 -0.295 0.000 1.308 99 Y CB -0.926 37.303 38.460 -0.385 0.000 1.002 99 Y HN 0.221 nan 8.280 nan 0.000 0.551 100 F N 0.733 120.569 119.950 -0.190 0.000 2.512 100 F HA 0.178 4.705 4.527 0.000 0.000 0.296 100 F C 0.920 176.688 175.800 -0.053 0.000 1.110 100 F CA 0.257 58.196 58.000 -0.101 0.000 1.446 100 F CB -0.047 38.841 39.000 -0.186 0.000 1.092 100 F HN -0.166 nan 8.300 nan 0.000 0.554 101 R N 0.778 121.334 120.500 0.093 0.000 3.422 101 R HA -0.192 4.148 4.340 0.000 0.000 0.267 101 R C -0.444 175.889 176.300 0.054 0.000 1.074 101 R CA 0.247 56.379 56.100 0.055 0.000 0.718 101 R CB -1.787 28.544 30.300 0.051 0.000 1.157 101 R HN 0.282 nan 8.270 nan 0.000 0.440 102 R N 0.542 121.075 120.500 0.056 0.000 2.407 102 R HA 0.259 4.599 4.340 0.000 0.000 0.303 102 R C 0.688 176.992 176.300 0.008 0.000 0.981 102 R CA -0.068 56.048 56.100 0.026 0.000 0.905 102 R CB 1.364 31.669 30.300 0.007 0.000 1.099 102 R HN 0.198 nan 8.270 nan 0.000 0.459 103 T N -0.289 114.265 114.554 0.001 0.000 2.874 103 T HA 0.225 4.575 4.350 0.000 0.000 0.281 103 T C -1.860 172.832 174.700 -0.012 0.000 0.994 103 T CA -1.838 60.257 62.100 -0.008 0.000 1.015 103 T CB 1.407 70.269 68.868 -0.010 0.000 1.028 103 T HN 0.235 nan 8.240 nan 0.000 0.523 104 P HA -0.103 nan 4.420 nan 0.000 0.216 104 P C 1.648 178.946 177.300 -0.004 0.000 1.150 104 P CA 0.437 63.518 63.100 -0.031 0.000 0.843 104 P CB -0.069 31.598 31.700 -0.056 0.000 0.787 105 L N 0.033 121.250 121.223 -0.010 0.000 2.017 105 L HA -0.168 4.172 4.340 0.000 0.000 0.208 105 L C 1.588 178.461 176.870 0.005 0.000 1.073 105 L CA 2.102 56.938 54.840 -0.007 0.000 0.745 105 L CB -1.442 40.604 42.059 -0.023 0.000 0.894 105 L HN -0.131 nan 8.230 nan 0.000 0.432 106 D N -0.095 120.305 120.400 0.001 0.000 2.123 106 D HA -0.218 4.422 4.640 0.000 0.000 0.196 106 D C 2.304 178.612 176.300 0.012 0.000 0.992 106 D CA 2.102 56.102 54.000 0.000 0.000 0.833 106 D CB -0.151 40.646 40.800 -0.005 0.000 0.954 106 D HN 0.487 nan 8.370 nan 0.000 0.455 107 I N 1.044 121.634 120.570 0.033 0.000 2.286 107 I HA -0.184 3.986 4.170 0.000 0.000 0.245 107 I C 2.533 178.751 176.117 0.168 0.000 1.104 107 I CA 0.806 62.153 61.300 0.078 0.000 1.397 107 I CB -0.242 37.806 38.000 0.080 0.000 1.072 107 I HN -0.095 nan 8.210 nan 0.000 0.417 108 A N 1.096 124.035 122.820 0.199 0.000 1.940 108 A HA -0.165 4.155 4.320 0.000 0.000 0.219 108 A C 2.305 179.915 177.584 0.044 0.000 1.176 108 A CA 1.432 53.587 52.037 0.197 0.000 0.631 108 A CB -0.836 18.266 19.000 0.170 0.000 0.814 108 A HN 0.378 nan 8.150 nan 0.000 0.446 109 L N -0.377 120.860 121.223 0.023 0.000 2.046 109 L HA -0.044 4.296 4.340 0.000 0.000 0.208 109 L C 2.036 178.904 176.870 -0.003 0.000 1.077 109 L CA 0.427 55.264 54.840 -0.005 0.000 0.747 109 L CB -0.947 41.105 42.059 -0.011 0.000 0.896 109 L HN 0.487 nan 8.230 nan 0.000 0.432 113 V N 3.403 123.316 119.914 -0.001 0.000 2.343 113 V HA -0.055 4.066 4.120 0.000 0.000 0.247 113 V C 2.548 178.646 176.094 0.008 0.000 1.051 113 V CA 2.382 64.687 62.300 0.008 0.000 1.036 113 V CB -0.918 30.913 31.823 0.013 0.000 0.654 113 V HN 0.551 nan 8.190 nan 0.000 0.451 114 L N -0.634 120.595 121.223 0.011 0.000 2.046 114 L HA -0.142 4.199 4.340 0.000 0.000 0.208 114 L C 2.489 179.356 176.870 -0.005 0.000 1.077 114 L CA 1.093 55.939 54.840 0.011 0.000 0.747 114 L CB -0.788 41.303 42.059 0.054 0.000 0.896 114 L HN 0.189 nan 8.230 nan 0.000 0.432 115 V N -0.334 119.578 119.914 -0.002 0.000 2.287 115 V HA -0.311 3.810 4.120 0.000 0.000 0.248 115 V C 2.597 178.695 176.094 0.007 0.000 1.053 115 V CA 2.478 64.780 62.300 0.004 0.000 1.027 115 V CB -0.896 30.930 31.823 0.006 0.000 0.646 115 V HN 0.485 nan 8.190 nan 0.000 0.447 116 T N -0.554 114.005 114.554 0.009 0.000 2.720 116 T HA -0.288 4.062 4.350 0.000 0.000 0.268 116 T C 1.920 176.621 174.700 0.002 0.000 1.037 116 T CA 1.778 63.885 62.100 0.012 0.000 1.144 116 T CB -0.305 68.573 68.868 0.016 0.000 0.864 116 T HN 0.569 nan 8.240 nan 0.000 0.444 117 Q N 0.157 119.953 119.800 -0.007 0.000 2.135 117 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 117 Q C 2.545 178.530 176.000 -0.026 0.000 0.981 117 Q CA 1.199 56.989 55.803 -0.021 0.000 0.856 117 Q CB -0.364 28.352 28.738 -0.038 0.000 0.902 117 Q HN 0.380 nan 8.270 nan 0.000 0.425 118 V N 0.935 120.834 119.914 -0.025 0.000 2.379 118 V HA -0.229 3.891 4.120 0.000 0.000 0.245 118 V C 2.145 178.239 176.094 -0.001 0.000 1.044 118 V CA 1.402 63.691 62.300 -0.018 0.000 1.036 118 V CB -0.495 31.322 31.823 -0.010 0.000 0.664 118 V HN 0.349 nan 8.190 nan 0.000 0.453 119 L N 0.842 122.069 121.223 0.006 0.000 2.131 119 L HA -0.136 4.204 4.340 0.000 0.000 0.210 119 L C 2.322 179.198 176.870 0.010 0.000 1.092 119 L CA 1.983 56.829 54.840 0.011 0.000 0.759 119 L CB -0.883 41.184 42.059 0.014 0.000 0.903 119 L HN 0.585 nan 8.230 nan 0.000 0.435 120 T N -4.932 109.626 114.554 0.006 0.000 3.163 120 T HA 0.050 4.400 4.350 0.000 0.000 0.252 120 T C 1.490 176.193 174.700 0.005 0.000 1.056 120 T CA 0.353 62.457 62.100 0.006 0.000 0.947 120 T CB 0.029 68.900 68.868 0.005 0.000 1.016 120 T HN 0.309 nan 8.240 nan 0.000 0.554 121 S N 0.695 116.398 115.700 0.006 0.000 2.593 121 S HA 0.504 4.974 4.470 0.000 0.000 0.217 121 S C 1.163 175.776 174.600 0.022 0.000 0.966 121 S CA -0.223 57.981 58.200 0.006 0.000 0.914 121 S CB -0.481 62.718 63.200 -0.002 0.000 0.776 121 S HN 0.758 nan 8.310 nan 0.000 0.523 122 A N 0.896 123.732 122.820 0.027 0.000 2.565 122 A HA 0.485 4.806 4.320 0.000 0.000 0.237 122 A C 1.613 179.222 177.584 0.041 0.000 1.053 122 A CA 0.413 52.475 52.037 0.041 0.000 0.755 122 A CB -1.030 17.990 19.000 0.033 0.000 0.980 122 A HN 1.545 nan 8.150 nan 0.000 0.506 123 G N 1.280 110.119 108.800 0.065 0.000 2.320 123 G HA2 0.067 4.027 3.960 0.000 0.000 0.242 123 G HA3 0.067 4.027 3.960 0.000 0.000 0.242 123 G C 1.892 176.824 174.900 0.055 0.000 1.033 123 G CA 0.943 46.071 45.100 0.047 0.000 0.620 123 G HN 2.910 nan 8.290 nan 0.000 0.517 124 G N -0.936 107.894 108.800 0.051 0.000 2.634 124 G HA2 -0.095 3.865 3.960 0.000 0.000 0.309 124 G HA3 -0.095 3.865 3.960 0.000 0.000 0.309 124 G C 0.408 175.319 174.900 0.018 0.000 1.265 124 G CA 1.473 46.595 45.100 0.037 0.000 0.998 124 G HN 1.624 nan 8.290 nan 0.000 0.551 125 V N 1.700 121.623 119.914 0.016 0.000 2.304 125 V HA 0.562 4.682 4.120 0.000 0.000 0.269 125 V C 1.350 177.445 176.094 0.001 0.000 1.036 125 V CA 1.053 63.355 62.300 0.002 0.000 0.840 125 V CB -0.006 31.814 31.823 -0.006 0.000 1.036 125 V HN 2.601 nan 8.190 nan 0.000 0.466 126 G N 3.774 112.569 108.800 -0.008 0.000 2.160 126 G HA2 -0.241 3.719 3.960 0.000 0.000 0.251 126 G HA3 -0.241 3.719 3.960 0.000 0.000 0.251 126 G C 0.318 175.192 174.900 -0.043 0.000 1.008 126 G CA 0.568 45.655 45.100 -0.022 0.000 0.724 126 G HN 1.052 nan 8.290 nan 0.000 0.514 127 T N -3.881 110.647 114.554 -0.044 0.000 2.938 127 T HA 0.686 5.036 4.350 0.000 0.000 0.285 127 T C 1.385 175.990 174.700 -0.158 0.000 1.028 127 T CA 0.781 62.803 62.100 -0.131 0.000 1.005 127 T CB 1.683 70.489 68.868 -0.103 0.000 1.157 127 T HN 0.853 nan 8.240 nan 0.000 0.550 128 T N -1.980 112.381 114.554 -0.322 0.000 3.086 128 T HA 0.257 4.607 4.350 0.000 0.000 0.250 128 T C 0.118 174.730 174.700 -0.147 0.000 1.074 128 T CA -0.330 61.631 62.100 -0.231 0.000 0.988 128 T CB -0.905 67.811 68.868 -0.252 0.000 0.988 128 T HN 0.631 nan 8.240 nan 0.000 0.530 129 Y N 2.990 123.290 120.300 0.001 0.000 2.304 129 Y HA 0.408 4.958 4.550 0.000 0.000 0.327 129 Y C -1.834 174.068 175.900 0.004 0.000 1.209 129 Y CA -2.747 55.355 58.100 0.004 0.000 1.299 129 Y CB 0.795 39.259 38.460 0.007 0.000 1.249 129 Y HN 0.072 nan 8.280 nan 0.000 0.519 130 P HA 0.205 nan 4.420 nan 0.000 0.278 130 P C -1.091 176.257 177.300 0.079 0.000 1.258 130 P CA -0.514 62.648 63.100 0.102 0.000 0.811 130 P CB 0.950 32.697 31.700 0.079 0.000 1.063 131 A N 2.449 125.300 122.820 0.052 0.000 2.462 131 A HA 0.415 4.735 4.320 0.000 0.000 0.243 131 A C -1.817 175.786 177.584 0.031 0.000 1.076 131 A CA -0.921 51.138 52.037 0.037 0.000 0.773 131 A CB -1.361 17.655 19.000 0.027 0.000 1.010 131 A HN 0.452 nan 8.150 nan 0.000 0.493 132 P HA 0.219 nan 4.420 nan 0.000 0.274 132 P C -0.435 176.882 177.300 0.028 0.000 1.246 132 P CA -0.361 62.753 63.100 0.024 0.000 0.795 132 P CB 0.576 32.288 31.700 0.021 0.000 1.006 133 K N -0.245 120.174 120.400 0.032 0.000 2.187 133 K HA 0.369 4.689 4.320 0.000 0.000 0.247 133 K C -0.140 176.483 176.600 0.039 0.000 1.019 133 K CA -0.445 55.863 56.287 0.035 0.000 0.893 133 K CB 0.323 32.846 32.500 0.038 0.000 1.025 133 K HN 0.178 nan 8.250 nan 0.000 0.500 134 V N 1.831 121.771 119.914 0.043 0.000 2.914 134 V HA 0.500 4.620 4.120 0.000 0.000 0.314 134 V C -1.832 174.299 176.094 0.062 0.000 1.084 134 V CA -0.986 61.346 62.300 0.052 0.000 0.963 134 V CB 1.874 33.724 31.823 0.045 0.000 1.025 134 V HN 0.509 nan 8.190 nan 0.000 0.432 135 L N 6.139 127.405 121.223 0.072 0.000 2.404 135 L HA 0.653 4.993 4.340 0.000 0.000 0.272 135 L C -0.835 176.096 176.870 0.102 0.000 0.980 135 L CA -0.084 54.803 54.840 0.079 0.000 0.836 135 L CB 1.835 43.922 42.059 0.046 0.000 1.238 135 L HN 0.467 nan 8.230 nan 0.000 0.408 136 V N 5.957 125.953 119.914 0.136 0.000 2.461 136 V HA 0.433 4.553 4.120 0.000 0.000 0.275 136 V C -0.194 176.018 176.094 0.197 0.000 1.047 136 V CA -0.355 62.041 62.300 0.159 0.000 0.955 136 V CB 1.426 33.365 31.823 0.194 0.000 0.988 136 V HN 0.527 nan 8.190 nan 0.000 0.471 137 V N 4.784 124.810 119.914 0.188 0.000 2.444 137 V HA 0.388 4.508 4.120 0.000 0.000 0.294 137 V C 0.220 176.509 176.094 0.325 0.000 1.022 137 V CA -0.617 61.773 62.300 0.150 0.000 0.850 137 V CB 2.078 33.966 31.823 0.107 0.000 0.992 137 V HN 0.963 nan 8.190 nan 0.000 0.426 138 S N 6.536 122.440 115.700 0.341 0.000 2.528 138 S HA 0.502 4.972 4.470 0.000 0.000 0.277 138 S C -2.160 172.483 174.600 0.070 0.000 1.297 138 S CA -1.114 57.251 58.200 0.274 0.000 1.052 138 S CB 1.065 64.385 63.200 0.201 0.000 0.917 138 S HN 0.606 nan 8.310 nan 0.000 0.492 139 P HA 0.363 nan 4.420 nan 0.000 0.274 139 P C -2.767 174.529 177.300 -0.007 0.000 1.246 139 P CA -1.707 61.423 63.100 0.050 0.000 0.795 139 P CB -0.712 31.023 31.700 0.057 0.000 1.006 140 P HA 0.246 nan 4.420 nan 0.000 0.272 140 P C -2.358 174.913 177.300 -0.048 0.000 1.230 140 P CA -1.352 61.727 63.100 -0.035 0.000 0.788 140 P CB -1.393 30.293 31.700 -0.024 0.000 0.949 141 P HA 0.076 nan 4.420 nan 0.000 0.269 141 P C -0.026 177.209 177.300 -0.108 0.000 1.209 141 P CA 0.160 63.205 63.100 -0.092 0.000 0.776 141 P CB 0.267 31.915 31.700 -0.086 0.000 0.876 142 L N 1.098 122.226 121.223 -0.158 0.000 2.483 142 L HA 0.309 4.649 4.340 0.000 0.000 0.277 142 L C 0.940 177.714 176.870 -0.161 0.000 1.248 142 L CA 0.220 54.926 54.840 -0.224 0.000 0.825 142 L CB -0.160 41.694 42.059 -0.341 0.000 1.096 142 L HN 0.435 nan 8.230 nan 0.000 0.512 143 A N 1.865 124.585 122.820 -0.168 0.000 2.437 143 A HA 0.843 5.163 4.320 0.000 0.000 0.292 143 A C -2.474 175.051 177.584 -0.098 0.000 1.173 143 A CA -1.468 50.506 52.037 -0.104 0.000 0.785 143 A CB 0.720 19.677 19.000 -0.071 0.000 1.351 143 A HN 0.492 nan 8.150 nan 0.000 0.431 147 H N 2.235 121.439 119.070 0.223 0.000 2.690 147 H HA 0.183 4.740 4.556 0.000 0.000 0.314 147 H C -1.764 173.681 175.328 0.196 0.000 1.069 147 H CA -1.120 55.054 56.048 0.210 0.000 1.436 147 H CB 1.860 31.763 29.762 0.235 0.000 1.462 147 H HN -0.131 nan 8.280 nan 0.000 0.511 148 P HA -0.167 nan 4.420 nan 0.000 0.218 148 P C 1.754 179.257 177.300 0.337 0.000 1.148 148 P CA 1.079 64.278 63.100 0.165 0.000 0.822 148 P CB -0.026 31.709 31.700 0.059 0.000 0.784 149 W N -0.562 120.977 121.300 0.398 0.000 2.409 149 W HA -0.095 4.565 4.660 0.000 0.000 0.299 149 W C 1.691 178.324 176.519 0.191 0.000 1.203 149 W CA 0.785 58.237 57.345 0.178 0.000 1.298 149 W CB -0.777 28.682 29.460 -0.003 0.000 1.127 149 W HN -0.091 nan 8.180 nan 0.000 0.528 150 F N 1.271 121.340 119.950 0.198 0.000 2.134 150 F HA -0.302 4.225 4.527 0.000 0.000 0.299 150 F C 2.729 178.575 175.800 0.077 0.000 1.097 150 F CA 1.562 59.630 58.000 0.114 0.000 1.264 150 F CB -0.570 38.557 39.000 0.212 0.000 1.001 150 F HN -0.072 nan 8.300 nan 0.000 0.479 151 Q N 0.379 120.339 119.800 0.266 0.000 2.061 151 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 151 Q C 2.274 178.294 176.000 0.033 0.000 0.984 151 Q CA 1.644 57.531 55.803 0.139 0.000 0.846 151 Q CB -0.353 28.452 28.738 0.112 0.000 0.902 151 Q HN 0.484 nan 8.270 nan 0.000 0.421 152 L N 0.466 121.646 121.223 -0.073 0.000 1.994 152 L HA -0.188 4.152 4.340 0.000 0.000 0.208 152 L C 2.471 179.157 176.870 -0.307 0.000 1.071 152 L CA 1.189 55.905 54.840 -0.207 0.000 0.745 152 L CB -0.551 41.317 42.059 -0.319 0.000 0.892 152 L HN 0.370 nan 8.230 nan 0.000 0.431 153 I N -4.184 116.085 120.570 -0.501 0.000 2.676 153 I HA -0.192 3.978 4.170 0.000 0.000 0.259 153 I C 1.536 177.404 176.117 -0.414 0.000 1.194 153 I CA 1.408 62.423 61.300 -0.475 0.000 1.473 153 I CB -0.284 37.378 38.000 -0.562 0.000 1.096 153 I HN 0.024 nan 8.210 nan 0.000 0.443 154 F N 2.000 121.861 119.950 -0.148 0.000 2.639 154 F HA 0.287 4.814 4.527 0.000 0.000 0.300 154 F C 1.055 176.793 175.800 -0.103 0.000 1.109 154 F CA -0.544 57.380 58.000 -0.127 0.000 1.335 154 F CB 0.001 38.926 39.000 -0.125 0.000 1.014 154 F HN 0.109 nan 8.300 nan 0.000 0.537 155 E N 0.593 120.807 120.200 0.023 0.000 2.585 155 E HA 0.192 4.542 4.350 0.000 0.000 0.252 155 E C 1.357 177.961 176.600 0.007 0.000 0.981 155 E CA 1.043 57.448 56.400 0.008 0.000 0.943 155 E CB 0.101 29.788 29.700 -0.023 0.000 0.923 155 E HN 0.536 nan 8.360 nan 0.000 0.486 156 G N 2.888 111.696 108.800 0.012 0.000 2.199 156 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 156 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 156 G C 0.849 175.756 174.900 0.012 0.000 0.982 156 G CA 0.382 45.484 45.100 0.003 0.000 0.632 156 G HN 0.804 nan 8.290 nan 0.000 0.529 157 G N 0.119 108.948 108.800 0.048 0.000 2.394 157 G HA2 0.058 4.018 3.960 0.000 0.000 0.215 157 G HA3 0.058 4.018 3.960 0.000 0.000 0.215 157 G C 1.224 176.122 174.900 -0.003 0.000 1.165 157 G CA 1.584 46.730 45.100 0.077 0.000 0.784 157 G HN 0.670 nan 8.290 nan 0.000 0.535 158 E N -0.132 120.045 120.200 -0.039 0.000 2.058 158 E HA -0.274 4.076 4.350 0.000 0.000 0.194 158 E C 2.405 178.968 176.600 -0.061 0.000 0.997 158 E CA 1.526 57.880 56.400 -0.078 0.000 0.801 158 E CB -0.122 29.530 29.700 -0.080 0.000 0.746 158 E HN 0.371 nan 8.360 nan 0.000 0.450 159 Q N 1.157 120.932 119.800 -0.043 0.000 2.061 159 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 159 Q C 1.806 177.777 176.000 -0.048 0.000 0.984 159 Q CA 2.120 57.898 55.803 -0.042 0.000 0.846 159 Q CB -0.069 28.651 28.738 -0.030 0.000 0.902 159 Q HN 0.212 nan 8.270 nan 0.000 0.421 160 K N -0.594 119.781 120.400 -0.041 0.000 2.057 160 K HA -0.118 4.202 4.320 0.000 0.000 0.207 160 K C 2.108 178.662 176.600 -0.075 0.000 1.049 160 K CA 1.787 58.045 56.287 -0.048 0.000 0.931 160 K CB -0.401 32.082 32.500 -0.029 0.000 0.714 160 K HN 0.547 nan 8.250 nan 0.000 0.440 161 T N -0.943 113.564 114.554 -0.077 0.000 2.881 161 T HA -0.143 4.207 4.350 0.000 0.000 0.270 161 T C 2.047 176.680 174.700 -0.112 0.000 1.068 161 T CA 1.652 63.688 62.100 -0.105 0.000 1.131 161 T CB -0.806 67.997 68.868 -0.108 0.000 0.871 161 T HN 0.335 nan 8.240 nan 0.000 0.479 162 T N -0.124 114.374 114.554 -0.092 0.000 3.007 162 T HA -0.008 4.342 4.350 0.000 0.000 0.270 162 T C 1.630 176.275 174.700 -0.091 0.000 1.107 162 T CA 0.749 62.798 62.100 -0.085 0.000 1.118 162 T CB -0.262 68.565 68.868 -0.068 0.000 0.889 162 T HN 0.351 nan 8.240 nan 0.000 0.506 163 E N 0.665 120.803 120.200 -0.104 0.000 2.447 163 E HA 0.263 4.613 4.350 0.000 0.000 0.195 163 E C 2.081 178.584 176.600 -0.163 0.000 1.028 163 E CA 0.046 56.380 56.400 -0.110 0.000 0.876 163 E CB -0.075 29.570 29.700 -0.091 0.000 0.885 163 E HN 0.519 nan 8.360 nan 0.000 0.500 164 L N 0.580 121.664 121.223 -0.230 0.000 2.093 164 L HA -0.082 4.258 4.340 0.000 0.000 0.208 164 L C 2.488 179.130 176.870 -0.381 0.000 1.085 164 L CA 0.988 55.558 54.840 -0.451 0.000 0.755 164 L CB -0.510 41.191 42.059 -0.597 0.000 0.904 164 L HN 0.055 nan 8.230 nan 0.000 0.435 165 A N 0.342 123.067 122.820 -0.158 0.000 1.883 165 A HA -0.273 4.047 4.320 0.000 0.000 0.217 165 A C 2.438 179.946 177.584 -0.128 0.000 1.186 165 A CA 2.010 54.059 52.037 0.020 0.000 0.624 165 A CB -0.589 18.451 19.000 0.068 0.000 0.822 165 A HN 0.364 nan 8.150 nan 0.000 0.444 166 R N -0.091 120.333 120.500 -0.128 0.000 2.070 166 R HA -0.122 4.219 4.340 0.000 0.000 0.233 166 R C 2.171 178.382 176.300 -0.148 0.000 1.137 166 R CA 2.239 58.259 56.100 -0.133 0.000 0.945 166 R CB -0.546 29.699 30.300 -0.092 0.000 0.845 166 R HN 0.502 nan 8.270 nan 0.000 0.430 167 V N -1.496 118.350 119.914 -0.115 0.000 2.427 167 V HA -0.158 3.962 4.120 0.000 0.000 0.248 167 V C 2.035 178.155 176.094 0.042 0.000 1.051 167 V CA 1.215 63.488 62.300 -0.045 0.000 1.048 167 V CB -1.050 30.761 31.823 -0.020 0.000 0.666 167 V HN 0.211 nan 8.190 nan 0.000 0.456 168 Y N 1.330 121.520 120.300 -0.183 0.000 2.242 168 Y HA -0.016 4.534 4.550 0.000 0.000 0.291 168 Y C 3.229 178.809 175.900 -0.534 0.000 1.137 168 Y CA 1.035 59.012 58.100 -0.205 0.000 1.181 168 Y CB -1.131 37.329 38.460 -0.000 0.000 0.989 168 Y HN 0.413 nan 8.280 nan 0.000 0.527 169 S N -0.086 115.142 115.700 -0.786 0.000 2.368 169 S HA -0.184 4.286 4.470 0.000 0.000 0.225 169 S C 2.336 176.736 174.600 -0.333 0.000 1.030 169 S CA 1.179 58.815 58.200 -0.941 0.000 0.999 169 S CB -0.440 62.272 63.200 -0.814 0.000 0.844 169 S HN 0.415 nan 8.310 nan 0.000 0.459 170 A N 1.483 124.184 122.820 -0.198 0.000 1.877 170 A HA 0.001 4.321 4.320 0.000 0.000 0.216 170 A C 2.167 179.741 177.584 -0.016 0.000 1.186 170 A CA 1.691 53.681 52.037 -0.077 0.000 0.620 170 A CB -1.014 17.946 19.000 -0.068 0.000 0.822 170 A HN 0.579 nan 8.150 nan 0.000 0.443 171 L N -0.069 121.135 121.223 -0.032 0.000 1.989 171 L HA -0.134 4.206 4.340 0.000 0.000 0.211 171 L C 2.680 179.594 176.870 0.074 0.000 1.071 171 L CA 2.521 57.370 54.840 0.015 0.000 0.749 171 L CB -0.880 41.173 42.059 -0.009 0.000 0.890 171 L HN 0.347 nan 8.230 nan 0.000 0.431 172 A N -1.640 121.192 122.820 0.021 0.000 1.902 172 A HA -0.230 4.090 4.320 0.000 0.000 0.217 172 A C 2.524 180.157 177.584 0.080 0.000 1.181 172 A CA 1.988 54.065 52.037 0.066 0.000 0.623 172 A CB -1.206 17.858 19.000 0.107 0.000 0.818 172 A HN 0.573 nan 8.150 nan 0.000 0.443 173 S N -1.515 114.219 115.700 0.058 0.000 2.359 173 S HA -0.093 4.377 4.470 0.000 0.000 0.224 173 S C 0.855 175.515 174.600 0.101 0.000 1.035 173 S CA 0.752 58.993 58.200 0.069 0.000 1.018 173 S CB -0.484 62.745 63.200 0.048 0.000 0.876 173 S HN 0.452 nan 8.310 nan 0.000 0.448 177 V N -2.039 117.909 119.914 0.057 0.000 3.001 177 V HA 0.775 4.895 4.120 0.000 0.000 0.314 177 V C -2.686 173.473 176.094 0.107 0.000 1.099 177 V CA -2.571 59.772 62.300 0.070 0.000 0.989 177 V CB 1.920 33.784 31.823 0.068 0.000 1.040 177 V HN -0.077 nan 8.190 nan 0.000 0.434 178 P HA 0.384 nan 4.420 nan 0.000 0.269 178 P C -1.274 176.158 177.300 0.220 0.000 1.209 178 P CA 0.258 63.441 63.100 0.139 0.000 0.776 178 P CB 0.199 31.952 31.700 0.088 0.000 0.876 179 F N 3.762 123.770 119.950 0.097 0.000 2.576 179 F HA 0.721 5.248 4.527 0.000 0.000 0.313 179 F C -1.925 173.998 175.800 0.205 0.000 1.078 179 F CA -1.290 56.785 58.000 0.125 0.000 0.921 179 F CB 1.378 40.436 39.000 0.098 0.000 1.232 179 F HN 0.201 nan 8.300 nan 0.000 0.459 180 F N 4.713 123.997 119.950 -1.110 0.000 2.596 180 F HA 0.358 4.885 4.527 0.000 0.000 0.311 180 F C -1.615 173.497 175.800 -1.146 0.000 1.116 180 F CA -0.754 56.681 58.000 -0.942 0.000 0.957 180 F CB 1.262 40.008 39.000 -0.424 0.000 1.250 180 F HN 0.479 nan 8.300 nan 0.000 0.444 181 D N 4.478 123.920 120.400 -1.596 0.000 2.396 181 D HA 0.456 5.096 4.640 0.000 0.000 0.225 181 D C 0.763 176.441 176.300 -1.037 0.000 1.121 181 D CA 0.278 53.711 54.000 -0.945 0.000 0.853 181 D CB 1.772 42.317 40.800 -0.424 0.000 1.043 181 D HN 0.709 nan 8.370 nan 0.000 0.500 182 A N 3.275 125.763 122.820 -0.553 0.000 1.978 182 A HA -0.030 4.290 4.320 0.000 0.000 0.220 182 A C 2.029 179.441 177.584 -0.287 0.000 1.170 182 A CA 1.569 53.415 52.037 -0.318 0.000 0.636 182 A CB -0.718 18.206 19.000 -0.127 0.000 0.810 182 A HN 0.631 nan 8.150 nan 0.000 0.448 183 G N -0.104 108.547 108.800 -0.248 0.000 2.535 183 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 183 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 183 G C 1.714 176.495 174.900 -0.199 0.000 1.122 183 G CA 1.397 46.385 45.100 -0.188 0.000 0.769 183 G HN 0.845 nan 8.290 nan 0.000 0.549 184 S N -0.056 115.474 115.700 -0.284 0.000 2.481 184 S HA -0.003 4.467 4.470 0.000 0.000 0.231 184 S C 1.975 176.476 174.600 -0.164 0.000 0.996 184 S CA 1.317 59.378 58.200 -0.231 0.000 0.942 184 S CB 0.081 63.096 63.200 -0.309 0.000 0.768 184 S HN 0.698 nan 8.310 nan 0.000 0.520 185 V N -1.188 118.627 119.914 -0.165 0.000 3.539 185 V HA 0.552 4.672 4.120 0.000 0.000 0.262 185 V C 0.282 176.300 176.094 -0.128 0.000 1.381 185 V CA -0.262 61.981 62.300 -0.096 0.000 1.060 185 V CB -0.516 31.305 31.823 -0.004 0.000 0.842 185 V HN 0.626 nan 8.190 nan 0.000 0.445 186 I N -0.645 119.820 120.570 -0.175 0.000 2.894 186 I HA 0.882 5.052 4.170 0.000 0.000 0.302 186 I C -0.438 175.570 176.117 -0.182 0.000 1.188 186 I CA -0.659 60.517 61.300 -0.206 0.000 1.014 186 I CB 2.270 40.066 38.000 -0.340 0.000 1.242 186 I HN 0.071 nan 8.210 nan 0.000 0.430 187 S N 1.397 117.007 115.700 -0.151 0.000 2.651 187 S HA 0.485 4.955 4.470 0.000 0.000 0.291 187 S C -0.038 174.501 174.600 -0.102 0.000 1.141 187 S CA -0.640 57.495 58.200 -0.109 0.000 1.027 187 S CB 1.417 64.572 63.200 -0.074 0.000 1.043 187 S HN 0.670 nan 8.310 nan 0.000 0.530 188 T N 2.612 117.143 114.554 -0.038 0.000 2.775 188 T HA 0.161 4.511 4.350 0.000 0.000 0.281 188 T C -0.285 174.438 174.700 0.038 0.000 0.908 188 T CA -0.046 62.083 62.100 0.049 0.000 1.123 188 T CB -0.195 68.694 68.868 0.034 0.000 0.879 188 T HN 0.562 nan 8.240 nan 0.000 0.547 189 D N 2.032 122.474 120.400 0.069 0.000 2.398 189 D HA 0.154 4.794 4.640 0.000 0.000 0.210 189 D C 1.435 177.804 176.300 0.116 0.000 1.094 189 D CA -0.053 53.985 54.000 0.062 0.000 0.839 189 D CB 0.279 41.098 40.800 0.032 0.000 0.963 189 D HN 0.629 nan 8.370 nan 0.000 0.506 190 G N 0.793 109.700 108.800 0.179 0.000 2.491 190 G HA2 0.072 4.032 3.960 0.000 0.000 0.238 190 G HA3 0.072 4.032 3.960 0.000 0.000 0.238 190 G C 1.327 176.323 174.900 0.159 0.000 1.277 190 G CA -0.425 44.807 45.100 0.221 0.000 0.851 190 G HN 0.095 nan 8.290 nan 0.000 0.573 191 V N 1.261 121.280 119.914 0.175 0.000 2.568 191 V HA -0.146 3.974 4.120 0.000 0.000 0.253 191 V C 2.320 178.508 176.094 0.158 0.000 1.072 191 V CA 2.707 65.097 62.300 0.150 0.000 1.084 191 V CB -0.385 31.531 31.823 0.155 0.000 0.676 191 V HN 0.897 nan 8.190 nan 0.000 0.469 192 D N -0.673 119.839 120.400 0.188 0.000 2.355 192 D HA 0.142 4.782 4.640 0.000 0.000 0.218 192 D C 1.580 177.887 176.300 0.012 0.000 1.004 192 D CA 0.944 55.058 54.000 0.190 0.000 0.880 192 D CB -0.179 40.812 40.800 0.317 0.000 0.911 192 D HN 0.633 nan 8.370 nan 0.000 0.528 193 G N 0.233 109.018 108.800 -0.026 0.000 2.159 193 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 193 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 193 G C 0.815 175.542 174.900 -0.287 0.000 0.977 193 G CA 0.602 45.632 45.100 -0.117 0.000 0.652 193 G HN 0.474 nan 8.290 nan 0.000 0.531 194 I N -1.481 118.860 120.570 -0.381 0.000 4.228 194 I HA 0.297 4.467 4.170 0.000 0.000 0.298 194 I C 1.187 176.937 176.117 -0.612 0.000 1.206 194 I CA -0.126 60.745 61.300 -0.714 0.000 1.322 194 I CB 0.286 37.542 38.000 -1.241 0.000 1.411 194 I HN 0.199 nan 8.210 nan 0.000 0.454 195 H N -0.647 118.351 119.070 -0.121 0.000 2.649 195 H HA 0.493 5.049 4.556 0.000 0.000 0.337 195 H C -0.990 174.521 175.328 0.304 0.000 1.282 195 H CA -0.602 55.434 56.048 -0.020 0.000 1.333 195 H CB 1.064 30.867 29.762 0.069 0.000 1.787 195 H HN -0.159 nan 8.280 nan 0.000 0.632 196 F N 0.625 120.810 119.950 0.391 0.000 2.397 196 F HA 0.262 4.789 4.527 0.000 0.000 0.331 196 F C 0.906 176.903 175.800 0.328 0.000 1.090 196 F CA -1.086 57.076 58.000 0.271 0.000 1.065 196 F CB 1.644 40.780 39.000 0.227 0.000 1.184 196 F HN 0.516 nan 8.300 nan 0.000 0.499 197 T N -1.865 112.905 114.554 0.360 0.000 2.788 197 T HA 0.145 4.495 4.350 0.000 0.000 0.280 197 T C 0.919 175.625 174.700 0.010 0.000 0.984 197 T CA -0.696 61.554 62.100 0.250 0.000 0.972 197 T CB 1.162 70.112 68.868 0.136 0.000 1.039 197 T HN 0.653 nan 8.240 nan 0.000 0.530 198 E N 0.486 120.655 120.200 -0.052 0.000 2.070 198 E HA -0.202 4.148 4.350 0.000 0.000 0.197 198 E C 2.472 178.996 176.600 -0.128 0.000 1.004 198 E CA 1.358 57.637 56.400 -0.202 0.000 0.805 198 E CB -0.506 29.157 29.700 -0.061 0.000 0.744 198 E HN 0.782 nan 8.360 nan 0.000 0.451 199 A N 1.500 124.283 122.820 -0.062 0.000 1.902 199 A HA -0.232 4.088 4.320 0.000 0.000 0.217 199 A C 1.815 179.337 177.584 -0.104 0.000 1.181 199 A CA 1.741 53.739 52.037 -0.064 0.000 0.623 199 A CB -0.750 18.226 19.000 -0.040 0.000 0.818 199 A HN 0.239 nan 8.150 nan 0.000 0.443 200 N N -0.001 118.623 118.700 -0.126 0.000 2.084 200 N HA -0.159 4.581 4.740 0.000 0.000 0.190 200 N C 1.594 176.949 175.510 -0.258 0.000 1.030 200 N CA 1.196 54.087 53.050 -0.266 0.000 0.849 200 N CB -0.211 38.053 38.487 -0.372 0.000 1.012 200 N HN 0.489 nan 8.380 nan 0.000 0.423 201 N N 1.057 119.695 118.700 -0.103 0.000 2.104 201 N HA -0.177 4.563 4.740 0.000 0.000 0.190 201 N C 1.802 177.328 175.510 0.026 0.000 1.024 201 N CA 0.869 53.953 53.050 0.057 0.000 0.853 201 N CB -0.161 38.304 38.487 -0.036 0.000 1.008 201 N HN 0.300 nan 8.380 nan 0.000 0.424 202 R N 1.102 121.573 120.500 -0.048 0.000 2.070 202 R HA -0.106 4.234 4.340 0.000 0.000 0.233 202 R C 1.271 177.543 176.300 -0.047 0.000 1.137 202 R CA 1.661 57.739 56.100 -0.037 0.000 0.945 202 R CB -0.011 30.259 30.300 -0.049 0.000 0.845 202 R HN 0.090 nan 8.270 nan 0.000 0.430 203 D N 0.510 120.860 120.400 -0.083 0.000 2.144 203 D HA -0.170 4.470 4.640 0.000 0.000 0.199 203 D C 1.819 178.054 176.300 -0.108 0.000 0.984 203 D CA 0.861 54.804 54.000 -0.094 0.000 0.834 203 D CB -0.197 40.536 40.800 -0.113 0.000 0.955 203 D HN 0.183 nan 8.370 nan 0.000 0.465 204 L N 0.855 121.987 121.223 -0.153 0.000 2.056 204 L HA 0.060 4.400 4.340 0.000 0.000 0.207 204 L C 2.219 178.998 176.870 -0.152 0.000 1.078 204 L CA 1.875 56.593 54.840 -0.202 0.000 0.749 204 L CB -0.928 40.902 42.059 -0.383 0.000 0.901 204 L HN 0.049 nan 8.230 nan 0.000 0.433 205 G N -1.077 107.722 108.800 -0.002 0.000 2.440 205 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 205 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 205 G C 1.530 176.416 174.900 -0.023 0.000 1.154 205 G CA 1.113 46.264 45.100 0.086 0.000 0.767 205 G HN 0.329 nan 8.290 nan 0.000 0.552 206 V N 1.445 121.329 119.914 -0.049 0.000 2.295 206 V HA -0.114 4.006 4.120 0.000 0.000 0.246 206 V C 3.320 179.342 176.094 -0.120 0.000 1.049 206 V CA 2.042 64.298 62.300 -0.073 0.000 1.024 206 V CB -0.849 30.939 31.823 -0.059 0.000 0.648 206 V HN 0.481 nan 8.190 nan 0.000 0.447 207 A N -0.293 122.445 122.820 -0.136 0.000 1.877 207 A HA -0.152 4.168 4.320 0.000 0.000 0.216 207 A C 2.196 179.540 177.584 -0.400 0.000 1.186 207 A CA 1.756 53.673 52.037 -0.201 0.000 0.620 207 A CB -0.580 18.367 19.000 -0.087 0.000 0.822 207 A HN 0.497 nan 8.150 nan 0.000 0.443 208 L N -0.812 120.177 121.223 -0.390 0.000 2.201 208 L HA -0.170 4.170 4.340 0.000 0.000 0.212 208 L C 3.017 179.710 176.870 -0.294 0.000 1.105 208 L CA 0.761 55.341 54.840 -0.432 0.000 0.775 208 L CB -0.480 41.396 42.059 -0.306 0.000 0.913 208 L HN 0.464 nan 8.230 nan 0.000 0.440 209 A N -0.026 122.663 122.820 -0.219 0.000 1.902 209 A HA -0.260 4.061 4.320 0.000 0.000 0.217 209 A C 2.257 179.698 177.584 -0.240 0.000 1.181 209 A CA 1.801 53.704 52.037 -0.223 0.000 0.623 209 A CB -0.442 18.454 19.000 -0.173 0.000 0.818 209 A HN 0.469 nan 8.150 nan 0.000 0.443 210 E N -0.656 119.414 120.200 -0.217 0.000 2.058 210 E HA -0.256 4.094 4.350 0.000 0.000 0.194 210 E C 2.146 178.622 176.600 -0.207 0.000 0.997 210 E CA 1.402 57.691 56.400 -0.185 0.000 0.801 210 E CB -0.122 29.480 29.700 -0.163 0.000 0.746 210 E HN 0.567 nan 8.360 nan 0.000 0.450 211 Q N 0.128 119.745 119.800 -0.305 0.000 2.050 211 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 211 Q C 2.447 178.332 176.000 -0.192 0.000 0.980 211 Q CA 1.326 56.953 55.803 -0.294 0.000 0.840 211 Q CB -0.448 27.991 28.738 -0.499 0.000 0.898 211 Q HN 0.284 nan 8.270 nan 0.000 0.424 212 V N 1.275 121.064 119.914 -0.208 0.000 2.255 212 V HA -0.279 3.842 4.120 0.000 0.000 0.247 212 V C 2.453 178.470 176.094 -0.128 0.000 1.051 212 V CA 1.953 64.154 62.300 -0.165 0.000 1.018 212 V CB -0.537 31.141 31.823 -0.243 0.000 0.641 212 V HN 0.332 nan 8.190 nan 0.000 0.445 213 R N -0.175 120.220 120.500 -0.175 0.000 2.091 213 R HA -0.169 4.171 4.340 0.000 0.000 0.238 213 R C 2.654 178.947 176.300 -0.011 0.000 1.136 213 R CA 1.647 57.704 56.100 -0.071 0.000 0.959 213 R CB -0.631 29.617 30.300 -0.086 0.000 0.856 213 R HN 0.482 nan 8.270 nan 0.000 0.437 214 S N 0.719 116.393 115.700 -0.043 0.000 2.382 214 S HA -0.055 4.415 4.470 0.000 0.000 0.228 214 S C 1.841 176.441 174.600 0.000 0.000 1.027 214 S CA 1.005 59.192 58.200 -0.021 0.000 0.991 214 S CB -0.001 63.176 63.200 -0.038 0.000 0.823 214 S HN 0.227 nan 8.310 nan 0.000 0.469 215 L N 0.242 121.464 121.223 -0.003 0.000 2.270 215 L HA 0.272 4.612 4.340 0.000 0.000 0.210 215 L C 0.780 177.675 176.870 0.042 0.000 1.104 215 L CA 0.308 55.158 54.840 0.017 0.000 0.804 215 L CB -0.105 41.960 42.059 0.009 0.000 0.937 215 L HN 0.248 nan 8.230 nan 0.000 0.450 216 L N 0.000 121.264 121.223 0.069 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.903 54.840 0.105 0.000 0.813 216 L CB 0.000 42.175 42.059 0.193 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502