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 3dap_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTNIRVAIVG YGNLGRSVEK LIAKQPDMDL VGIFSRRATL DTKTPVFDVA DATA SEQUENCE DVDKHADDVD VLFLCMGSAT DIPEQAPKFA QFACTVDTYD NHRDIPRHRQ DATA SEQUENCE VMNEAATAAG NVALVSTGWD PGMFSINRVY AAAVLAEHQQ HTFWGPGLSQ DATA SEQUENCE GHSDALRRIP GVQKAVQYTL PSEDALEKAR RGEAGDLTGK QTHKRQCFVV DATA SEQUENCE ADAADHERIE NDIRTMPDYF VGYEVEVNFI DEATFDSEHT GMPHGGHVIT DATA SEQUENCE TGDTGGFNHT VEYILKLDRN PDFTASSQIA FGRAAHRMKQ QGQSGAFTVL DATA SEQUENCE EVAPYLLSPE NLDDLIARDV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 T N 0.758 115.334 114.554 0.037 0.000 2.897 2 T HA 0.652 5.002 4.350 0.001 0.000 0.278 2 T C 0.337 175.052 174.700 0.025 0.000 0.981 2 T CA -0.202 61.920 62.100 0.037 0.000 0.973 2 T CB 0.337 69.223 68.868 0.030 0.000 1.092 2 T HN 1.319 nan 8.240 nan 0.000 0.543 3 N N 0.127 118.835 118.700 0.013 0.000 4.028 3 N HA -0.115 4.625 4.740 0.001 0.000 0.278 3 N C -1.107 174.367 175.510 -0.059 0.000 2.141 3 N CA -0.069 52.974 53.050 -0.011 0.000 2.619 3 N CB -0.393 38.094 38.487 0.001 0.000 0.444 3 N HN 0.657 nan 8.380 nan 0.000 0.549 4 I N 2.948 123.450 120.570 -0.113 0.000 2.396 4 I HA 0.125 4.296 4.170 0.001 0.000 0.289 4 I C 0.896 176.938 176.117 -0.124 0.000 1.056 4 I CA 0.029 61.180 61.300 -0.249 0.000 1.365 4 I CB 0.526 38.353 38.000 -0.289 0.000 1.407 4 I HN 0.148 nan 8.210 nan 0.000 0.509 5 R N 5.307 125.740 120.500 -0.111 0.000 2.210 5 R HA 0.452 4.793 4.340 0.001 0.000 0.338 5 R C -0.685 175.600 176.300 -0.025 0.000 1.062 5 R CA -0.328 55.754 56.100 -0.030 0.000 0.902 5 R CB 0.957 31.257 30.300 0.000 0.000 1.050 5 R HN 0.400 nan 8.270 nan 0.000 0.461 6 V N 1.812 121.739 119.914 0.021 0.000 2.850 6 V HA 0.850 4.971 4.120 0.001 0.000 0.315 6 V C -0.216 175.949 176.094 0.119 0.000 1.064 6 V CA -0.633 61.696 62.300 0.049 0.000 0.979 6 V CB 1.929 33.849 31.823 0.162 0.000 1.039 6 V HN 0.891 nan 8.190 nan 0.000 0.452 7 A N 3.476 126.388 122.820 0.153 0.000 2.566 7 A HA 0.805 5.125 4.320 0.001 0.000 0.297 7 A C -1.310 176.438 177.584 0.273 0.000 1.059 7 A CA -0.488 51.681 52.037 0.220 0.000 0.691 7 A CB 1.147 20.339 19.000 0.321 0.000 1.282 7 A HN 0.640 nan 8.150 nan 0.000 0.401 8 I N 1.308 122.031 120.570 0.256 0.000 2.428 8 I HA 0.501 4.672 4.170 0.001 0.000 0.296 8 I C -0.603 175.650 176.117 0.227 0.000 0.985 8 I CA -0.922 60.529 61.300 0.251 0.000 1.260 8 I CB 1.934 40.061 38.000 0.213 0.000 1.389 8 I HN 0.292 nan 8.210 nan 0.000 0.484 9 V N 4.763 124.762 119.914 0.143 0.000 2.325 9 V HA 0.750 4.871 4.120 0.001 0.000 0.280 9 V C 0.163 176.288 176.094 0.052 0.000 1.016 9 V CA -0.540 61.791 62.300 0.052 0.000 0.818 9 V CB 0.748 32.397 31.823 -0.289 0.000 1.019 9 V HN 1.072 nan 8.190 nan 0.000 0.434 10 G N 3.568 112.439 108.800 0.118 0.000 3.435 10 G HA2 -0.153 3.808 3.960 0.001 0.000 0.683 10 G HA3 -0.153 3.808 3.960 0.001 0.000 0.683 10 G C -1.114 173.893 174.900 0.179 0.000 1.189 10 G CA -0.805 44.367 45.100 0.121 0.000 1.069 10 G HN 0.743 nan 8.290 nan 0.000 0.508 11 Y N 3.269 123.582 120.300 0.021 0.000 2.827 11 Y HA 0.533 5.083 4.550 0.001 0.000 0.373 11 Y C 1.122 177.028 175.900 0.011 0.000 1.198 11 Y CA 0.189 58.295 58.100 0.009 0.000 1.589 11 Y CB 0.078 38.535 38.460 -0.004 0.000 1.682 11 Y HN 0.784 nan 8.280 nan 0.000 0.506 12 G N 0.936 109.682 108.800 -0.090 0.000 2.782 12 G HA2 0.021 3.982 3.960 0.001 0.000 0.201 12 G HA3 0.021 3.982 3.960 0.001 0.000 0.201 12 G C 0.735 175.519 174.900 -0.193 0.000 1.374 12 G CA -0.458 44.576 45.100 -0.110 0.000 1.039 12 G HN 0.331 nan 8.290 nan 0.000 0.576 13 N N -0.648 117.986 118.700 -0.111 0.000 2.084 13 N HA -0.122 4.619 4.740 0.001 0.000 0.190 13 N C 2.184 177.637 175.510 -0.093 0.000 1.030 13 N CA 0.970 53.961 53.050 -0.100 0.000 0.849 13 N CB -0.405 38.059 38.487 -0.038 0.000 1.012 13 N HN 0.248 nan 8.380 nan 0.000 0.423 14 L N 1.346 122.537 121.223 -0.053 0.000 2.017 14 L HA 0.000 4.341 4.340 0.001 0.000 0.208 14 L C 2.187 179.021 176.870 -0.061 0.000 1.073 14 L CA 1.852 56.672 54.840 -0.033 0.000 0.745 14 L CB -1.187 40.873 42.059 0.001 0.000 0.894 14 L HN 0.149 nan 8.230 nan 0.000 0.432 15 G N -0.699 108.058 108.800 -0.072 0.000 2.440 15 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 15 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 15 G C 1.714 176.544 174.900 -0.115 0.000 1.154 15 G CA 0.928 46.003 45.100 -0.041 0.000 0.767 15 G HN 0.449 nan 8.290 nan 0.000 0.552 16 R N 0.296 120.596 120.500 -0.334 0.000 2.115 16 R HA 0.062 4.403 4.340 0.001 0.000 0.226 16 R C 2.880 179.113 176.300 -0.111 0.000 1.100 16 R CA 1.159 57.065 56.100 -0.323 0.000 0.980 16 R CB -0.245 29.799 30.300 -0.426 0.000 0.875 16 R HN 0.278 nan 8.270 nan 0.000 0.445 17 S N 0.631 116.274 115.700 -0.096 0.000 2.387 17 S HA -0.092 4.379 4.470 0.001 0.000 0.226 17 S C 2.064 176.625 174.600 -0.066 0.000 1.026 17 S CA 1.210 59.374 58.200 -0.059 0.000 0.972 17 S CB -0.038 63.138 63.200 -0.041 0.000 0.814 17 S HN 0.309 nan 8.310 nan 0.000 0.477 18 V N 1.493 121.355 119.914 -0.086 0.000 2.667 18 V HA -0.058 4.063 4.120 0.001 0.000 0.252 18 V C 2.035 178.089 176.094 -0.066 0.000 1.065 18 V CA 1.992 64.208 62.300 -0.139 0.000 1.083 18 V CB -0.401 31.258 31.823 -0.273 0.000 0.692 18 V HN 0.543 nan 8.190 nan 0.000 0.468 19 E N 0.609 120.813 120.200 0.007 0.000 2.047 19 E HA -0.301 4.050 4.350 0.001 0.000 0.191 19 E C 2.302 178.918 176.600 0.026 0.000 0.987 19 E CA 1.709 58.143 56.400 0.057 0.000 0.799 19 E CB -0.267 29.525 29.700 0.153 0.000 0.752 19 E HN 0.744 nan 8.360 nan 0.000 0.449 20 K N 0.515 120.922 120.400 0.012 0.000 2.026 20 K HA -0.136 4.185 4.320 0.001 0.000 0.208 20 K C 2.224 178.819 176.600 -0.010 0.000 1.048 20 K CA 1.430 57.718 56.287 0.003 0.000 0.929 20 K CB -0.141 32.356 32.500 -0.006 0.000 0.713 20 K HN 0.199 nan 8.250 nan 0.000 0.439 21 L N 0.882 122.087 121.223 -0.029 0.000 2.376 21 L HA -0.044 4.297 4.340 0.001 0.000 0.219 21 L C 2.195 179.043 176.870 -0.037 0.000 1.133 21 L CA 0.361 55.176 54.840 -0.040 0.000 0.816 21 L CB -0.205 41.814 42.059 -0.066 0.000 0.933 21 L HN 0.234 nan 8.230 nan 0.000 0.449 22 I N 0.275 120.828 120.570 -0.028 0.000 2.614 22 I HA -0.234 3.937 4.170 0.001 0.000 0.258 22 I C 2.703 178.825 176.117 0.008 0.000 1.189 22 I CA 0.837 62.136 61.300 -0.002 0.000 1.462 22 I CB -0.257 37.761 38.000 0.029 0.000 1.092 22 I HN 0.220 nan 8.210 nan 0.000 0.442 23 A N 0.687 123.510 122.820 0.004 0.000 1.972 23 A HA -0.186 4.135 4.320 0.001 0.000 0.219 23 A C 2.158 179.743 177.584 0.003 0.000 1.169 23 A CA 1.346 53.387 52.037 0.006 0.000 0.635 23 A CB -0.323 18.680 19.000 0.005 0.000 0.810 23 A HN 0.329 nan 8.150 nan 0.000 0.446 24 K N -0.079 120.319 120.400 -0.003 0.000 2.487 24 K HA 0.040 4.361 4.320 0.001 0.000 0.192 24 K C -0.172 176.427 176.600 -0.003 0.000 1.027 24 K CA 0.117 56.401 56.287 -0.004 0.000 1.054 24 K CB 0.148 32.642 32.500 -0.010 0.000 0.824 24 K HN 0.434 nan 8.250 nan 0.000 0.510 25 Q N 0.798 120.599 119.800 0.002 0.000 2.256 25 Q HA 0.102 4.443 4.340 0.001 0.000 0.254 25 Q C -1.697 174.309 176.000 0.011 0.000 0.916 25 Q CA -1.741 54.067 55.803 0.007 0.000 0.932 25 Q CB 1.052 29.800 28.738 0.017 0.000 1.207 25 Q HN 0.033 nan 8.270 nan 0.000 0.426 26 P HA -0.009 nan 4.420 nan 0.000 0.240 26 P C -0.147 177.162 177.300 0.015 0.000 1.190 26 P CA 0.603 63.710 63.100 0.012 0.000 0.781 26 P CB 0.611 32.317 31.700 0.011 0.000 0.931 27 D N -1.217 119.193 120.400 0.017 0.000 2.599 27 D HA 0.203 4.844 4.640 0.001 0.000 0.249 27 D C 0.174 176.481 176.300 0.011 0.000 1.313 27 D CA -0.168 53.841 54.000 0.015 0.000 0.815 27 D CB -0.322 40.489 40.800 0.018 0.000 1.077 27 D HN 0.129 nan 8.370 nan 0.000 0.492 28 M N 0.296 119.908 119.600 0.020 0.000 2.457 28 M HA 0.352 4.833 4.480 0.001 0.000 0.300 28 M C -1.590 174.729 176.300 0.032 0.000 1.141 28 M CA -0.641 54.676 55.300 0.028 0.000 0.901 28 M CB 2.796 35.436 32.600 0.065 0.000 1.687 28 M HN -0.266 nan 8.290 nan 0.000 0.449 29 D N 3.288 123.707 120.400 0.031 0.000 2.481 29 D HA 0.337 4.978 4.640 0.001 0.000 0.246 29 D C -1.041 175.290 176.300 0.052 0.000 1.109 29 D CA -0.311 53.710 54.000 0.034 0.000 0.845 29 D CB 2.414 43.229 40.800 0.025 0.000 1.160 29 D HN 0.519 nan 8.370 nan 0.000 0.534 30 L N 3.190 124.447 121.223 0.056 0.000 2.369 30 L HA 0.047 4.387 4.340 0.001 0.000 0.279 30 L C 1.573 178.477 176.870 0.056 0.000 1.108 30 L CA -0.271 54.611 54.840 0.069 0.000 0.852 30 L CB 1.027 43.119 42.059 0.055 0.000 1.169 30 L HN 0.280 nan 8.230 nan 0.000 0.452 31 V N 2.268 122.229 119.914 0.078 0.000 2.725 31 V HA 0.479 4.600 4.120 0.001 0.000 0.247 31 V C 0.771 176.937 176.094 0.120 0.000 1.058 31 V CA 1.017 63.377 62.300 0.101 0.000 1.080 31 V CB -0.189 31.707 31.823 0.121 0.000 0.713 31 V HN 0.868 nan 8.190 nan 0.000 0.465 32 G N -0.629 108.209 108.800 0.064 0.000 2.340 32 G HA2 0.547 4.508 3.960 0.001 0.000 0.299 32 G HA3 0.547 4.508 3.960 0.001 0.000 0.299 32 G C -1.913 172.872 174.900 -0.191 0.000 1.291 32 G CA -0.570 44.467 45.100 -0.105 0.000 0.841 32 G HN 0.250 nan 8.290 nan 0.000 0.500 33 I N 0.270 120.595 120.570 -0.408 0.000 2.478 33 I HA 0.397 4.568 4.170 0.001 0.000 0.287 33 I C -1.187 174.720 176.117 -0.351 0.000 1.042 33 I CA -0.459 60.674 61.300 -0.278 0.000 1.067 33 I CB 1.982 39.795 38.000 -0.312 0.000 1.233 33 I HN 0.256 nan 8.210 nan 0.000 0.431 34 F N 4.600 124.569 119.950 0.032 0.000 2.411 34 F HA 0.509 5.037 4.527 0.002 0.000 0.355 34 F C 0.707 176.526 175.800 0.031 0.000 1.117 34 F CA -0.038 57.996 58.000 0.056 0.000 1.139 34 F CB 1.482 40.513 39.000 0.052 0.000 1.120 34 F HN 0.342 nan 8.300 nan 0.000 0.493 35 S N 2.557 118.354 115.700 0.162 0.000 2.595 35 S HA 0.493 4.963 4.470 0.001 0.000 0.281 35 S C 0.675 175.347 174.600 0.120 0.000 1.117 35 S CA -0.790 57.481 58.200 0.119 0.000 0.873 35 S CB 1.491 64.718 63.200 0.044 0.000 1.108 35 S HN 0.723 nan 8.310 nan 0.000 0.477 36 R N 0.413 120.978 120.500 0.109 0.000 2.275 36 R HA 0.212 4.552 4.340 0.001 0.000 0.199 36 R C 0.353 176.693 176.300 0.066 0.000 0.989 36 R CA 0.581 56.738 56.100 0.094 0.000 1.016 36 R CB 0.162 30.516 30.300 0.089 0.000 0.918 36 R HN 0.397 nan 8.270 nan 0.000 0.473 37 R N -0.921 119.612 120.500 0.055 0.000 2.598 37 R HA 0.357 4.698 4.340 0.001 0.000 0.279 37 R C 0.447 176.752 176.300 0.009 0.000 0.984 37 R CA -0.166 55.954 56.100 0.034 0.000 0.999 37 R CB 1.393 31.716 30.300 0.040 0.000 1.114 37 R HN -0.004 nan 8.270 nan 0.000 0.493 38 A N 1.195 124.016 122.820 0.002 0.000 1.911 38 A HA 0.035 4.355 4.320 0.001 0.000 0.212 38 A C 0.550 178.109 177.584 -0.041 0.000 1.189 38 A CA 0.944 52.971 52.037 -0.017 0.000 0.639 38 A CB 0.299 19.296 19.000 -0.005 0.000 0.839 38 A HN 0.571 nan 8.150 nan 0.000 0.449 39 T N 1.585 116.122 114.554 -0.029 0.000 2.801 39 T HA 0.564 4.915 4.350 0.001 0.000 0.306 39 T C -1.044 173.636 174.700 -0.034 0.000 1.020 39 T CA -0.218 61.859 62.100 -0.037 0.000 0.948 39 T CB 0.686 69.543 68.868 -0.018 0.000 0.962 39 T HN 0.018 nan 8.240 nan 0.000 0.465 40 L N 2.657 123.832 121.223 -0.080 0.000 2.330 40 L HA 0.488 4.828 4.340 0.001 0.000 0.271 40 L C 0.388 177.220 176.870 -0.063 0.000 1.013 40 L CA -0.832 53.958 54.840 -0.083 0.000 0.816 40 L CB 1.571 43.466 42.059 -0.272 0.000 1.287 40 L HN 0.471 nan 8.230 nan 0.000 0.435 41 D N 1.030 121.447 120.400 0.028 0.000 2.631 41 D HA 0.339 4.980 4.640 0.001 0.000 0.227 41 D C -0.570 175.750 176.300 0.033 0.000 1.146 41 D CA 0.395 54.418 54.000 0.038 0.000 1.009 41 D CB 0.078 40.925 40.800 0.079 0.000 1.057 41 D HN 0.508 nan 8.370 nan 0.000 0.509 42 T N 0.389 114.907 114.554 -0.059 0.000 2.886 42 T HA 0.188 4.539 4.350 0.001 0.000 0.330 42 T C 0.309 174.944 174.700 -0.109 0.000 1.488 42 T CA -0.669 61.386 62.100 -0.075 0.000 1.054 42 T CB 1.147 69.919 68.868 -0.159 0.000 1.348 42 T HN 0.055 nan 8.240 nan 0.000 0.489 43 K N 1.228 121.580 120.400 -0.080 0.000 2.426 43 K HA 0.126 4.447 4.320 0.001 0.000 0.193 43 K C 0.369 176.898 176.600 -0.117 0.000 1.028 43 K CA 0.240 56.476 56.287 -0.084 0.000 1.047 43 K CB 0.126 32.596 32.500 -0.051 0.000 0.821 43 K HN 0.544 nan 8.250 nan 0.000 0.513 44 T N 3.379 117.844 114.554 -0.149 0.000 2.884 44 T HA 0.143 4.494 4.350 0.001 0.000 0.298 44 T C -2.462 172.061 174.700 -0.296 0.000 0.998 44 T CA -1.275 60.714 62.100 -0.186 0.000 1.124 44 T CB 1.070 69.832 68.868 -0.178 0.000 0.931 44 T HN -0.069 nan 8.240 nan 0.000 0.531 45 P HA 0.179 nan 4.420 nan 0.000 0.265 45 P C -0.954 175.808 177.300 -0.896 0.000 1.193 45 P CA -0.179 62.585 63.100 -0.560 0.000 0.765 45 P CB 0.412 31.798 31.700 -0.524 0.000 0.823 46 V N 4.847 124.245 119.914 -0.860 0.000 2.513 46 V HA 0.482 4.603 4.120 0.001 0.000 0.299 46 V C -0.132 175.428 176.094 -0.890 0.000 1.035 46 V CA -0.211 61.613 62.300 -0.793 0.000 0.889 46 V CB 0.790 32.351 31.823 -0.436 0.000 0.988 46 V HN 0.352 nan 8.190 nan 0.000 0.440 47 F N 1.027 120.762 119.950 -0.359 0.000 2.618 47 F HA 0.525 5.053 4.527 0.001 0.000 0.332 47 F C 0.170 175.945 175.800 -0.041 0.000 1.061 47 F CA -1.281 56.561 58.000 -0.263 0.000 0.974 47 F CB 0.937 39.575 39.000 -0.602 0.000 1.310 47 F HN 0.374 nan 8.300 nan 0.000 0.491 48 D N 0.490 121.075 120.400 0.309 0.000 2.264 48 D HA 0.206 4.847 4.640 0.001 0.000 0.250 48 D C 1.152 177.682 176.300 0.385 0.000 1.113 48 D CA -0.147 54.007 54.000 0.257 0.000 0.871 48 D CB 1.830 42.742 40.800 0.186 0.000 1.167 48 D HN 0.378 nan 8.370 nan 0.000 0.447 49 V N 2.567 122.681 119.914 0.333 0.000 2.688 49 V HA -0.163 3.958 4.120 0.001 0.000 0.256 49 V C 1.871 178.096 176.094 0.219 0.000 1.084 49 V CA 1.790 64.294 62.300 0.340 0.000 1.103 49 V CB -1.231 30.781 31.823 0.316 0.000 0.688 49 V HN 0.540 nan 8.190 nan 0.000 0.480 50 A N -0.011 122.907 122.820 0.163 0.000 2.123 50 A HA -0.013 4.308 4.320 0.001 0.000 0.214 50 A C 1.565 179.176 177.584 0.044 0.000 1.152 50 A CA 1.128 53.212 52.037 0.080 0.000 0.728 50 A CB -0.344 18.698 19.000 0.069 0.000 0.814 50 A HN 0.559 nan 8.150 nan 0.000 0.464 51 D N 0.163 120.635 120.400 0.120 0.000 2.395 51 D HA 0.100 4.740 4.640 0.001 0.000 0.226 51 D C 1.872 178.234 176.300 0.104 0.000 1.146 51 D CA 0.694 54.765 54.000 0.118 0.000 0.830 51 D CB 0.287 41.224 40.800 0.228 0.000 0.958 51 D HN 0.362 nan 8.370 nan 0.000 0.501 52 V N 0.006 119.833 119.914 -0.145 0.000 2.343 52 V HA -0.273 3.847 4.120 0.001 0.000 0.247 52 V C 1.915 177.668 176.094 -0.569 0.000 1.051 52 V CA 1.934 63.944 62.300 -0.484 0.000 1.036 52 V CB -0.698 30.808 31.823 -0.528 0.000 0.654 52 V HN 0.048 nan 8.190 nan 0.000 0.451 53 D N 2.188 122.068 120.400 -0.866 0.000 2.190 53 D HA -0.185 4.456 4.640 0.001 0.000 0.200 53 D C 1.988 178.053 176.300 -0.393 0.000 0.992 53 D CA 2.596 56.024 54.000 -0.953 0.000 0.854 53 D CB -0.594 39.794 40.800 -0.686 0.000 0.936 53 D HN 0.608 nan 8.370 nan 0.000 0.462 54 K N 0.468 120.717 120.400 -0.253 0.000 2.365 54 K HA -0.060 4.261 4.320 0.001 0.000 0.199 54 K C 1.739 178.107 176.600 -0.387 0.000 1.045 54 K CA 1.039 57.171 56.287 -0.259 0.000 0.962 54 K CB -1.039 31.315 32.500 -0.243 0.000 0.759 54 K HN 0.580 nan 8.250 nan 0.000 0.469 55 H N -1.336 117.632 119.070 -0.170 0.000 2.592 55 H HA 0.389 4.946 4.556 0.001 0.000 0.279 55 H C 2.127 177.413 175.328 -0.070 0.000 1.089 55 H CA 0.373 56.351 56.048 -0.116 0.000 1.150 55 H CB 0.633 30.357 29.762 -0.063 0.000 1.575 55 H HN 0.477 nan 8.280 nan 0.000 0.547 56 A N 1.110 123.919 122.820 -0.018 0.000 1.948 56 A HA -0.197 4.124 4.320 0.001 0.000 0.220 56 A C 1.819 179.438 177.584 0.058 0.000 1.177 56 A CA 1.841 53.903 52.037 0.043 0.000 0.636 56 A CB -0.106 18.937 19.000 0.071 0.000 0.815 56 A HN 0.264 nan 8.150 nan 0.000 0.449 57 D N -0.313 120.102 120.400 0.024 0.000 2.323 57 D HA -0.027 4.614 4.640 0.001 0.000 0.209 57 D C 0.385 176.705 176.300 0.034 0.000 0.973 57 D CA 1.296 55.312 54.000 0.027 0.000 0.874 57 D CB -0.263 40.540 40.800 0.005 0.000 0.930 57 D HN 0.797 nan 8.370 nan 0.000 0.521 58 D N -0.441 119.984 120.400 0.043 0.000 2.368 58 D HA 0.085 4.726 4.640 0.001 0.000 0.218 58 D C -0.006 176.336 176.300 0.071 0.000 1.112 58 D CA -0.137 53.895 54.000 0.053 0.000 0.834 58 D CB 0.601 41.431 40.800 0.050 0.000 0.953 58 D HN -0.154 nan 8.370 nan 0.000 0.505 59 V N 0.953 120.914 119.914 0.079 0.000 2.531 59 V HA 0.172 4.292 4.120 0.001 0.000 0.301 59 V C 0.022 176.146 176.094 0.051 0.000 1.034 59 V CA -0.733 61.613 62.300 0.076 0.000 0.865 59 V CB 2.186 34.083 31.823 0.123 0.000 0.995 59 V HN -0.020 nan 8.190 nan 0.000 0.424 60 D N 2.018 122.424 120.400 0.009 0.000 2.259 60 D HA 0.067 4.708 4.640 0.001 0.000 0.216 60 D C 0.457 176.754 176.300 -0.006 0.000 0.961 60 D CA 1.367 55.374 54.000 0.012 0.000 0.878 60 D CB 1.484 42.227 40.800 -0.096 0.000 1.009 60 D HN 0.425 nan 8.370 nan 0.000 0.490 61 V N 1.094 120.948 119.914 -0.100 0.000 2.668 61 V HA 0.342 4.463 4.120 0.001 0.000 0.304 61 V C -1.664 174.254 176.094 -0.293 0.000 1.071 61 V CA -0.863 61.318 62.300 -0.199 0.000 0.894 61 V CB 2.273 33.917 31.823 -0.298 0.000 1.008 61 V HN -0.167 nan 8.190 nan 0.000 0.425 62 L N 6.321 127.414 121.223 -0.216 0.000 2.275 62 L HA 0.557 4.897 4.340 0.001 0.000 0.288 62 L C -0.523 176.218 176.870 -0.215 0.000 1.046 62 L CA 0.086 54.833 54.840 -0.154 0.000 0.805 62 L CB 1.077 43.084 42.059 -0.086 0.000 1.193 62 L HN 0.681 nan 8.230 nan 0.000 0.426 63 F N 4.114 124.082 119.950 0.030 0.000 2.350 63 F HA 0.326 4.853 4.527 0.001 0.000 0.365 63 F C 0.530 176.322 175.800 -0.014 0.000 1.122 63 F CA -0.486 57.530 58.000 0.026 0.000 1.139 63 F CB 0.580 39.608 39.000 0.046 0.000 1.220 63 F HN 0.180 nan 8.300 nan 0.000 0.499 64 L N 4.260 125.568 121.223 0.142 0.000 2.385 64 L HA 0.152 4.493 4.340 0.001 0.000 0.281 64 L C 0.006 176.922 176.870 0.077 0.000 1.106 64 L CA -0.102 54.757 54.840 0.032 0.000 0.856 64 L CB 0.323 42.394 42.059 0.020 0.000 1.186 64 L HN 0.754 nan 8.230 nan 0.000 0.453 65 C N 3.691 123.023 119.300 0.054 0.000 2.849 65 C HA 0.223 4.684 4.460 0.001 0.000 0.271 65 C C 0.891 175.906 174.990 0.042 0.000 1.519 65 C CA -0.832 58.220 59.018 0.056 0.000 1.783 65 C CB -0.720 27.056 27.740 0.060 0.000 2.869 65 C HN 0.730 nan 8.230 nan 0.000 0.527 66 M N 0.614 120.237 119.600 0.039 0.000 2.159 66 M HA 0.508 4.988 4.480 0.001 0.000 0.293 66 M C 0.511 176.831 176.300 0.034 0.000 1.186 66 M CA 0.312 55.638 55.300 0.043 0.000 1.073 66 M CB -0.442 32.195 32.600 0.062 0.000 1.419 66 M HN 0.222 nan 8.290 nan 0.000 0.490 67 G N 0.841 109.655 108.800 0.024 0.000 2.398 67 G HA2 0.280 4.241 3.960 0.001 0.000 0.246 67 G HA3 0.280 4.241 3.960 0.001 0.000 0.246 67 G C 0.449 175.365 174.900 0.026 0.000 1.289 67 G CA -0.394 44.708 45.100 0.004 0.000 0.869 67 G HN 0.856 nan 8.290 nan 0.000 0.543 68 S N 2.221 117.948 115.700 0.045 0.000 2.345 68 S HA -0.133 4.338 4.470 0.001 0.000 0.220 68 S C 2.901 177.620 174.600 0.199 0.000 1.031 68 S CA 1.295 59.608 58.200 0.188 0.000 0.996 68 S CB -0.371 62.922 63.200 0.156 0.000 0.882 68 S HN 0.886 nan 8.310 nan 0.000 0.445 69 A N 0.879 123.707 122.820 0.013 0.000 1.958 69 A HA -0.193 4.128 4.320 0.001 0.000 0.221 69 A C 2.275 179.878 177.584 0.031 0.000 1.178 69 A CA 2.657 54.672 52.037 -0.037 0.000 0.642 69 A CB -0.840 17.934 19.000 -0.377 0.000 0.816 69 A HN 0.680 nan 8.150 nan 0.000 0.453 70 T N -6.121 108.439 114.554 0.010 0.000 3.048 70 T HA 0.089 4.439 4.350 0.001 0.000 0.254 70 T C 1.136 175.845 174.700 0.016 0.000 0.942 70 T CA 0.641 62.751 62.100 0.017 0.000 0.931 70 T CB -0.056 68.814 68.868 0.003 0.000 1.220 70 T HN 0.185 nan 8.240 nan 0.000 0.503 71 D N 2.072 122.483 120.400 0.017 0.000 2.110 71 D HA 0.086 4.727 4.640 0.001 0.000 0.202 71 D C 2.206 178.513 176.300 0.010 0.000 0.975 71 D CA 0.662 54.679 54.000 0.029 0.000 0.839 71 D CB -0.096 40.733 40.800 0.048 0.000 0.996 71 D HN 0.243 nan 8.370 nan 0.000 0.464 72 I N 1.557 122.104 120.570 -0.037 0.000 2.118 72 I HA -0.214 3.957 4.170 0.001 0.000 0.241 72 I C -0.521 175.465 176.117 -0.218 0.000 1.070 72 I CA 1.527 62.732 61.300 -0.158 0.000 1.327 72 I CB -2.401 35.371 38.000 -0.380 0.000 1.034 72 I HN -0.027 nan 8.210 nan 0.000 0.405 73 P HA -0.201 nan 4.420 nan 0.000 0.215 73 P C 1.532 178.795 177.300 -0.061 0.000 1.157 73 P CA 1.915 64.917 63.100 -0.164 0.000 0.874 73 P CB -0.101 31.553 31.700 -0.076 0.000 0.790 74 E N -0.520 119.659 120.200 -0.035 0.000 2.051 74 E HA -0.160 4.191 4.350 0.001 0.000 0.189 74 E C 2.032 178.617 176.600 -0.026 0.000 0.979 74 E CA 0.808 57.195 56.400 -0.022 0.000 0.803 74 E CB -0.851 28.843 29.700 -0.010 0.000 0.761 74 E HN 0.293 nan 8.360 nan 0.000 0.451 75 Q N 0.839 120.645 119.800 0.011 0.000 2.123 75 Q HA 0.071 4.412 4.340 0.001 0.000 0.196 75 Q C 2.380 178.428 176.000 0.081 0.000 0.958 75 Q CA 0.912 56.737 55.803 0.037 0.000 0.841 75 Q CB -0.155 28.708 28.738 0.208 0.000 0.915 75 Q HN 0.362 nan 8.270 nan 0.000 0.455 76 A N 2.076 124.991 122.820 0.158 0.000 1.881 76 A HA -0.217 4.104 4.320 0.001 0.000 0.219 76 A C -0.398 177.251 177.584 0.108 0.000 1.215 76 A CA 1.959 54.126 52.037 0.216 0.000 0.648 76 A CB -1.801 17.307 19.000 0.179 0.000 0.832 76 A HN 0.244 nan 8.150 nan 0.000 0.455 77 P HA -0.184 nan 4.420 nan 0.000 0.217 77 P C 1.539 178.747 177.300 -0.153 0.000 1.148 77 P CA 1.656 64.705 63.100 -0.085 0.000 0.828 77 P CB -0.066 31.578 31.700 -0.093 0.000 0.783 78 K N -0.686 119.581 120.400 -0.223 0.000 2.057 78 K HA -0.148 4.172 4.320 0.001 0.000 0.207 78 K C 1.684 178.035 176.600 -0.414 0.000 1.049 78 K CA 1.537 57.600 56.287 -0.373 0.000 0.931 78 K CB -0.489 31.702 32.500 -0.515 0.000 0.714 78 K HN 0.057 nan 8.250 nan 0.000 0.440 79 F N 0.780 120.701 119.950 -0.048 0.000 2.325 79 F HA 0.040 4.568 4.527 0.002 0.000 0.299 79 F C 2.365 178.100 175.800 -0.108 0.000 1.090 79 F CA 0.743 58.743 58.000 0.001 0.000 1.392 79 F CB -0.560 38.455 39.000 0.025 0.000 1.053 79 F HN 0.085 nan 8.300 nan 0.000 0.521 80 A N -0.293 122.527 122.820 -0.000 0.000 2.131 80 A HA -0.249 4.072 4.320 0.001 0.000 0.220 80 A C 2.206 179.685 177.584 -0.175 0.000 1.158 80 A CA 1.580 53.578 52.037 -0.064 0.000 0.665 80 A CB -0.826 18.124 19.000 -0.083 0.000 0.795 80 A HN 0.505 nan 8.150 nan 0.000 0.460 81 Q N -1.764 117.801 119.800 -0.391 0.000 2.311 81 Q HA -0.079 4.262 4.340 0.001 0.000 0.203 81 Q C 0.874 176.516 176.000 -0.596 0.000 0.954 81 Q CA 1.153 56.609 55.803 -0.579 0.000 0.885 81 Q CB -0.047 28.166 28.738 -0.876 0.000 0.963 81 Q HN 0.668 nan 8.270 nan 0.000 0.471 82 F N -0.568 119.377 119.950 -0.009 0.000 2.678 82 F HA 0.463 4.990 4.527 0.001 0.000 0.291 82 F C 0.713 176.514 175.800 0.002 0.000 1.123 82 F CA 0.238 58.233 58.000 -0.008 0.000 1.395 82 F CB 0.580 39.571 39.000 -0.015 0.000 1.121 82 F HN 0.046 nan 8.300 nan 0.000 0.592 83 A N -1.587 121.309 122.820 0.126 0.000 2.483 83 A HA 0.501 4.822 4.320 0.001 0.000 0.294 83 A C -1.107 176.504 177.584 0.044 0.000 1.077 83 A CA -1.108 50.978 52.037 0.082 0.000 0.633 83 A CB -0.148 18.904 19.000 0.086 0.000 1.318 83 A HN -0.050 nan 8.150 nan 0.000 0.455 84 C N 1.493 120.814 119.300 0.035 0.000 2.703 84 C HA 0.591 5.052 4.460 0.001 0.000 0.411 84 C C 1.151 176.133 174.990 -0.013 0.000 1.290 84 C CA 0.871 59.902 59.018 0.023 0.000 2.054 84 C CB -0.441 27.323 27.740 0.040 0.000 2.732 84 C HN 1.042 nan 8.230 nan 0.000 0.650 85 T N -0.465 114.089 114.554 0.000 0.000 2.903 85 T HA 0.732 5.083 4.350 0.001 0.000 0.299 85 T C -1.176 173.539 174.700 0.024 0.000 1.093 85 T CA -0.656 61.438 62.100 -0.009 0.000 1.002 85 T CB 1.352 70.240 68.868 0.034 0.000 1.127 85 T HN 0.447 nan 8.240 nan 0.000 0.488 86 V N 2.474 122.419 119.914 0.051 0.000 2.612 86 V HA 0.609 4.729 4.120 0.001 0.000 0.301 86 V C -1.158 175.052 176.094 0.194 0.000 1.059 86 V CA -0.850 61.543 62.300 0.155 0.000 0.886 86 V CB 1.489 33.483 31.823 0.285 0.000 1.007 86 V HN 1.220 nan 8.190 nan 0.000 0.426 87 D N 1.920 122.414 120.400 0.156 0.000 2.533 87 D HA 0.626 5.266 4.640 0.001 0.000 0.247 87 D C 0.372 176.743 176.300 0.120 0.000 1.056 87 D CA -0.200 53.889 54.000 0.148 0.000 1.054 87 D CB 2.080 42.974 40.800 0.157 0.000 1.400 87 D HN 0.493 nan 8.370 nan 0.000 0.533 88 T N -3.472 111.143 114.554 0.101 0.000 3.296 88 T HA 0.143 4.494 4.350 0.001 0.000 0.285 88 T C -0.241 174.477 174.700 0.031 0.000 1.014 88 T CA -0.643 61.487 62.100 0.050 0.000 0.920 88 T CB -0.975 67.917 68.868 0.040 0.000 1.143 88 T HN 0.369 nan 8.240 nan 0.000 0.522 89 Y N 4.247 124.487 120.300 -0.101 0.000 2.865 89 Y HA 0.141 4.692 4.550 0.001 0.000 0.338 89 Y C 0.595 176.349 175.900 -0.244 0.000 1.269 89 Y CA -0.105 57.882 58.100 -0.189 0.000 1.585 89 Y CB 0.421 38.693 38.460 -0.314 0.000 1.224 89 Y HN 0.484 nan 8.280 nan 0.000 0.554 90 D N 1.730 121.766 120.400 -0.606 0.000 2.479 90 D HA 0.014 4.654 4.640 0.001 0.000 0.218 90 D C -0.351 175.393 176.300 -0.926 0.000 1.177 90 D CA -0.186 53.377 54.000 -0.729 0.000 0.830 90 D CB -0.461 40.047 40.800 -0.486 0.000 1.014 90 D HN 0.321 nan 8.370 nan 0.000 0.503 91 N N 1.207 119.216 118.700 -1.151 0.000 2.555 91 N HA -0.026 4.715 4.740 0.001 0.000 0.244 91 N C 0.809 175.948 175.510 -0.619 0.000 1.114 91 N CA -0.016 52.540 53.050 -0.824 0.000 0.963 91 N CB -0.018 38.092 38.487 -0.628 0.000 1.276 91 N HN 0.147 nan 8.380 nan 0.000 0.510 92 H N 2.614 121.458 119.070 -0.377 0.000 2.357 92 H HA -0.119 4.437 4.556 0.001 0.000 0.296 92 H C 0.949 176.196 175.328 -0.134 0.000 1.108 92 H CA 1.438 57.358 56.048 -0.212 0.000 1.273 92 H CB 0.404 30.077 29.762 -0.148 0.000 1.367 92 H HN 0.544 nan 8.280 nan 0.000 0.498 93 R N 0.378 120.867 120.500 -0.018 0.000 2.316 93 R HA -0.073 4.267 4.340 0.001 0.000 0.202 93 R C 0.842 177.140 176.300 -0.003 0.000 1.029 93 R CA 0.818 56.912 56.100 -0.010 0.000 1.018 93 R CB 0.095 30.382 30.300 -0.022 0.000 0.888 93 R HN 0.288 nan 8.270 nan 0.000 0.471 94 D N -0.212 120.174 120.400 -0.022 0.000 2.433 94 D HA 0.144 4.785 4.640 0.001 0.000 0.211 94 D C 1.444 177.842 176.300 0.164 0.000 1.114 94 D CA -0.039 54.004 54.000 0.071 0.000 0.837 94 D CB 0.368 41.239 40.800 0.119 0.000 0.984 94 D HN 0.031 nan 8.370 nan 0.000 0.505 95 I N 1.121 121.747 120.570 0.092 0.000 2.252 95 I HA -0.108 4.063 4.170 0.001 0.000 0.245 95 I C -0.673 175.530 176.117 0.143 0.000 1.102 95 I CA 0.995 62.387 61.300 0.155 0.000 1.385 95 I CB -0.983 37.048 38.000 0.052 0.000 1.064 95 I HN 0.050 nan 8.210 nan 0.000 0.414 96 P HA -0.161 nan 4.420 nan 0.000 0.217 96 P C 1.611 178.939 177.300 0.048 0.000 1.150 96 P CA 1.271 64.400 63.100 0.049 0.000 0.832 96 P CB -0.128 31.590 31.700 0.031 0.000 0.787 97 R N -0.888 119.655 120.500 0.073 0.000 2.066 97 R HA -0.196 4.145 4.340 0.001 0.000 0.232 97 R C 2.336 178.682 176.300 0.077 0.000 1.131 97 R CA 1.555 57.691 56.100 0.061 0.000 0.955 97 R CB -0.852 29.489 30.300 0.069 0.000 0.851 97 R HN 0.203 nan 8.270 nan 0.000 0.432 98 H N 0.646 119.728 119.070 0.020 0.000 2.353 98 H HA -0.121 4.436 4.556 0.001 0.000 0.300 98 H C 2.167 177.472 175.328 -0.037 0.000 1.090 98 H CA 2.336 58.370 56.048 -0.022 0.000 1.327 98 H CB -0.126 29.651 29.762 0.025 0.000 1.383 98 H HN 0.144 nan 8.280 nan 0.000 0.508 99 R N 0.024 120.481 120.500 -0.071 0.000 2.096 99 R HA -0.165 4.176 4.340 0.001 0.000 0.235 99 R C 2.501 178.699 176.300 -0.170 0.000 1.127 99 R CA 1.801 57.803 56.100 -0.164 0.000 0.968 99 R CB -0.182 30.078 30.300 -0.067 0.000 0.861 99 R HN 0.554 nan 8.270 nan 0.000 0.440 100 Q N 0.333 120.069 119.800 -0.107 0.000 2.016 100 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 100 Q C 2.084 178.013 176.000 -0.118 0.000 0.978 100 Q CA 2.059 57.802 55.803 -0.101 0.000 0.833 100 Q CB 0.062 28.765 28.738 -0.060 0.000 0.895 100 Q HN 0.397 nan 8.270 nan 0.000 0.427 101 V N -1.469 118.380 119.914 -0.110 0.000 2.626 101 V HA -0.179 3.942 4.120 0.001 0.000 0.252 101 V C 2.119 178.120 176.094 -0.155 0.000 1.067 101 V CA 1.210 63.444 62.300 -0.110 0.000 1.081 101 V CB -0.523 31.256 31.823 -0.073 0.000 0.686 101 V HN 0.298 nan 8.190 nan 0.000 0.468 102 M N 1.109 120.571 119.600 -0.230 0.000 2.288 102 M HA 0.032 4.512 4.480 0.001 0.000 0.266 102 M C 2.097 178.276 176.300 -0.201 0.000 1.072 102 M CA 1.777 56.929 55.300 -0.246 0.000 1.132 102 M CB -1.489 30.879 32.600 -0.387 0.000 1.386 102 M HN 0.621 nan 8.290 nan 0.000 0.432 103 N N 0.798 119.374 118.700 -0.207 0.000 2.142 103 N HA -0.158 4.583 4.740 0.001 0.000 0.186 103 N C 1.562 176.976 175.510 -0.160 0.000 1.023 103 N CA 1.287 54.213 53.050 -0.207 0.000 0.852 103 N CB 0.184 38.539 38.487 -0.219 0.000 0.998 103 N HN 0.175 nan 8.380 nan 0.000 0.424 104 E N 0.429 120.547 120.200 -0.137 0.000 2.038 104 E HA -0.193 4.158 4.350 0.001 0.000 0.195 104 E C 1.993 178.524 176.600 -0.115 0.000 1.000 104 E CA 1.350 57.683 56.400 -0.113 0.000 0.803 104 E CB -0.724 28.917 29.700 -0.099 0.000 0.750 104 E HN 0.534 nan 8.360 nan 0.000 0.448 105 A N 1.554 124.297 122.820 -0.127 0.000 1.902 105 A HA -0.046 4.275 4.320 0.001 0.000 0.217 105 A C 2.436 179.940 177.584 -0.132 0.000 1.181 105 A CA 2.156 54.110 52.037 -0.138 0.000 0.623 105 A CB -0.588 18.320 19.000 -0.153 0.000 0.818 105 A HN 0.277 nan 8.150 nan 0.000 0.443 106 A N -1.252 121.495 122.820 -0.122 0.000 1.898 106 A HA -0.046 4.274 4.320 0.001 0.000 0.216 106 A C 2.301 179.837 177.584 -0.080 0.000 1.181 106 A CA 2.189 54.169 52.037 -0.095 0.000 0.620 106 A CB -1.231 17.717 19.000 -0.086 0.000 0.819 106 A HN 0.403 nan 8.150 nan 0.000 0.442 107 T N 0.302 114.800 114.554 -0.094 0.000 2.746 107 T HA -0.045 4.306 4.350 0.001 0.000 0.267 107 T C 2.160 176.822 174.700 -0.063 0.000 1.039 107 T CA 1.585 63.639 62.100 -0.075 0.000 1.142 107 T CB -0.396 68.419 68.868 -0.088 0.000 0.866 107 T HN 0.581 nan 8.240 nan 0.000 0.444 108 A N 0.872 123.647 122.820 -0.076 0.000 2.015 108 A HA 0.260 4.581 4.320 0.001 0.000 0.219 108 A C 2.384 179.928 177.584 -0.068 0.000 1.163 108 A CA 1.620 53.614 52.037 -0.071 0.000 0.646 108 A CB -0.598 18.353 19.000 -0.083 0.000 0.806 108 A HN 0.505 nan 8.150 nan 0.000 0.448 109 A N -2.201 120.572 122.820 -0.077 0.000 2.195 109 A HA 0.437 4.758 4.320 0.001 0.000 0.210 109 A C 1.732 179.293 177.584 -0.038 0.000 1.165 109 A CA 1.148 53.143 52.037 -0.070 0.000 0.806 109 A CB -0.552 18.385 19.000 -0.105 0.000 0.847 109 A HN 1.835 nan 8.150 nan 0.000 0.482 110 G N -0.392 108.390 108.800 -0.031 0.000 2.137 110 G HA2 -0.211 3.750 3.960 0.001 0.000 0.237 110 G HA3 -0.211 3.750 3.960 0.001 0.000 0.237 110 G C -0.196 174.706 174.900 0.002 0.000 1.002 110 G CA 0.192 45.285 45.100 -0.011 0.000 0.702 110 G HN 0.469 nan 8.290 nan 0.000 0.515 111 N N -1.089 117.610 118.700 -0.002 0.000 2.483 111 N HA 0.677 5.417 4.740 0.001 0.000 0.285 111 N C -0.252 175.288 175.510 0.050 0.000 1.210 111 N CA -0.405 52.656 53.050 0.017 0.000 0.931 111 N CB 1.982 40.470 38.487 0.002 0.000 1.220 111 N HN 0.061 nan 8.380 nan 0.000 0.542 112 V N 0.557 120.518 119.914 0.077 0.000 2.448 112 V HA 0.636 4.757 4.120 0.001 0.000 0.295 112 V C -0.388 175.780 176.094 0.124 0.000 1.025 112 V CA -0.809 61.586 62.300 0.159 0.000 0.859 112 V CB 1.159 33.074 31.823 0.153 0.000 0.988 112 V HN 0.784 nan 8.190 nan 0.000 0.431 113 A N 6.300 129.201 122.820 0.136 0.000 2.285 113 A HA 0.724 5.045 4.320 0.001 0.000 0.310 113 A C -0.859 176.800 177.584 0.125 0.000 1.266 113 A CA -0.479 51.603 52.037 0.075 0.000 0.832 113 A CB 0.633 19.622 19.000 -0.018 0.000 1.163 113 A HN 0.650 nan 8.150 nan 0.000 0.499 114 L N 4.578 125.871 121.223 0.117 0.000 2.261 114 L HA 0.372 4.712 4.340 0.001 0.000 0.289 114 L C 0.235 177.137 176.870 0.052 0.000 1.059 114 L CA 0.013 54.915 54.840 0.102 0.000 0.816 114 L CB 0.781 42.904 42.059 0.108 0.000 1.191 114 L HN 0.641 nan 8.230 nan 0.000 0.431 115 V N 1.138 121.072 119.914 0.034 0.000 2.713 115 V HA 0.566 4.686 4.120 0.001 0.000 0.307 115 V C 0.819 176.940 176.094 0.045 0.000 1.052 115 V CA -0.602 61.745 62.300 0.078 0.000 0.967 115 V CB 1.624 33.492 31.823 0.075 0.000 1.019 115 V HN 0.866 nan 8.190 nan 0.000 0.459 116 S N 0.916 116.679 115.700 0.104 0.000 3.631 116 S HA -0.166 4.305 4.470 0.001 0.000 0.366 116 S C 0.569 175.117 174.600 -0.087 0.000 0.993 116 S CA 1.085 59.293 58.200 0.013 0.000 1.167 116 S CB -2.089 61.110 63.200 -0.001 0.000 0.909 116 S HN 1.875 nan 8.310 nan 0.000 0.478 117 T N -1.355 113.136 114.554 -0.106 0.000 2.810 117 T HA 0.778 5.129 4.350 0.001 0.000 0.277 117 T C 1.024 175.712 174.700 -0.020 0.000 0.973 117 T CA 0.481 62.466 62.100 -0.191 0.000 0.949 117 T CB 1.824 70.535 68.868 -0.260 0.000 1.075 117 T HN 1.747 nan 8.240 nan 0.000 0.537 118 G N -0.147 108.710 108.800 0.096 0.000 2.301 118 G HA2 -0.093 3.868 3.960 0.001 0.000 0.194 118 G HA3 -0.093 3.868 3.960 0.001 0.000 0.194 118 G C 0.233 175.336 174.900 0.338 0.000 1.266 118 G CA 0.203 45.420 45.100 0.196 0.000 1.210 118 G HN 1.141 nan 8.290 nan 0.000 0.524 119 W N -0.513 120.855 121.300 0.114 0.000 2.792 119 W HA 0.551 5.212 4.660 0.001 0.000 0.262 119 W C -0.268 176.190 176.519 -0.102 0.000 1.212 119 W CA 1.262 58.652 57.345 0.074 0.000 1.433 119 W CB 0.603 30.102 29.460 0.065 0.000 1.004 119 W HN 0.481 nan 8.180 nan 0.000 0.608 120 D N 1.830 121.973 120.400 -0.429 0.000 2.312 120 D HA 0.239 4.880 4.640 0.001 0.000 0.229 120 D C -2.634 173.494 176.300 -0.287 0.000 1.337 120 D CA -1.290 52.546 54.000 -0.274 0.000 0.964 120 D CB 2.015 42.653 40.800 -0.270 0.000 1.456 120 D HN -0.276 nan 8.370 nan 0.000 0.547 121 P HA 0.473 nan 4.420 nan 0.000 0.271 121 P C 0.635 177.931 177.300 -0.007 0.000 1.233 121 P CA 0.364 63.459 63.100 -0.008 0.000 0.789 121 P CB 1.253 32.883 31.700 -0.117 0.000 0.951 122 G N 0.224 109.065 108.800 0.069 0.000 2.130 122 G HA2 -0.188 3.773 3.960 0.001 0.000 0.151 122 G HA3 -0.188 3.773 3.960 0.001 0.000 0.151 122 G C 0.855 175.899 174.900 0.241 0.000 1.173 122 G CA 0.100 45.265 45.100 0.108 0.000 1.278 122 G HN 0.334 nan 8.290 nan 0.000 0.479 123 M N 0.155 119.980 119.600 0.376 0.000 2.108 123 M HA 0.127 4.607 4.480 0.001 0.000 0.261 123 M C 2.451 178.967 176.300 0.360 0.000 1.066 123 M CA 1.618 57.161 55.300 0.406 0.000 1.107 123 M CB -1.440 31.526 32.600 0.610 0.000 1.356 123 M HN 0.358 nan 8.290 nan 0.000 0.406 124 F N 1.037 121.114 119.950 0.212 0.000 2.216 124 F HA -0.105 4.423 4.527 0.001 0.000 0.300 124 F C 2.678 178.515 175.800 0.060 0.000 1.085 124 F CA 0.897 58.981 58.000 0.140 0.000 1.326 124 F CB -1.411 37.755 39.000 0.278 0.000 1.027 124 F HN 0.180 nan 8.300 nan 0.000 0.497 125 S N 0.383 116.250 115.700 0.279 0.000 2.368 125 S HA -0.140 4.331 4.470 0.001 0.000 0.224 125 S C 2.235 176.880 174.600 0.074 0.000 1.029 125 S CA 1.137 59.427 58.200 0.150 0.000 0.988 125 S CB -0.476 62.800 63.200 0.127 0.000 0.838 125 S HN 0.306 nan 8.310 nan 0.000 0.462 126 I N 2.291 122.915 120.570 0.089 0.000 2.315 126 I HA -0.182 3.989 4.170 0.001 0.000 0.248 126 I C 2.580 178.749 176.117 0.086 0.000 1.117 126 I CA 0.975 62.312 61.300 0.063 0.000 1.404 126 I CB -0.401 37.698 38.000 0.165 0.000 1.071 126 I HN 0.376 nan 8.210 nan 0.000 0.419 127 N N 1.302 120.015 118.700 0.021 0.000 2.142 127 N HA -0.163 4.577 4.740 0.001 0.000 0.186 127 N C 2.069 177.579 175.510 -0.001 0.000 1.023 127 N CA 1.089 54.125 53.050 -0.023 0.000 0.852 127 N CB 0.078 38.385 38.487 -0.300 0.000 0.998 127 N HN 0.292 nan 8.380 nan 0.000 0.424 128 R N 0.312 120.795 120.500 -0.028 0.000 2.096 128 R HA -0.093 4.248 4.340 0.001 0.000 0.240 128 R C 2.300 178.558 176.300 -0.068 0.000 1.139 128 R CA 1.308 57.376 56.100 -0.053 0.000 0.952 128 R CB -0.303 29.976 30.300 -0.034 0.000 0.854 128 R HN 0.116 nan 8.270 nan 0.000 0.436 129 V N -0.147 119.730 119.914 -0.062 0.000 2.358 129 V HA -0.240 3.881 4.120 0.001 0.000 0.246 129 V C 1.832 177.872 176.094 -0.089 0.000 1.047 129 V CA 1.596 63.833 62.300 -0.105 0.000 1.035 129 V CB -0.563 31.167 31.823 -0.156 0.000 0.658 129 V HN 0.237 nan 8.190 nan 0.000 0.452 130 Y N 0.763 121.030 120.300 -0.055 0.000 2.114 130 Y HA -0.155 4.396 4.550 0.001 0.000 0.284 130 Y C 2.570 178.426 175.900 -0.074 0.000 1.143 130 Y CA 1.452 59.523 58.100 -0.048 0.000 1.135 130 Y CB -1.050 37.391 38.460 -0.032 0.000 0.980 130 Y HN 0.176 nan 8.280 nan 0.000 0.499 131 A N -0.271 122.596 122.820 0.078 0.000 1.933 131 A HA -0.113 4.208 4.320 0.001 0.000 0.218 131 A C 2.398 179.886 177.584 -0.160 0.000 1.175 131 A CA 1.825 53.846 52.037 -0.026 0.000 0.628 131 A CB -1.182 17.796 19.000 -0.037 0.000 0.814 131 A HN 0.409 nan 8.150 nan 0.000 0.444 132 A N -0.343 122.314 122.820 -0.270 0.000 1.929 132 A HA 0.277 4.597 4.320 0.001 0.000 0.216 132 A C 2.452 179.902 177.584 -0.223 0.000 1.176 132 A CA 1.709 53.406 52.037 -0.566 0.000 0.628 132 A CB -0.832 17.878 19.000 -0.484 0.000 0.816 132 A HN 0.951 nan 8.150 nan 0.000 0.444 133 A N -0.582 122.187 122.820 -0.086 0.000 1.898 133 A HA 0.049 4.370 4.320 0.001 0.000 0.216 133 A C 2.217 179.810 177.584 0.015 0.000 1.181 133 A CA 1.735 53.766 52.037 -0.011 0.000 0.620 133 A CB -0.771 18.231 19.000 0.003 0.000 0.819 133 A HN 0.328 nan 8.150 nan 0.000 0.442 134 V N -0.117 119.806 119.914 0.014 0.000 2.323 134 V HA -0.049 4.071 4.120 0.001 0.000 0.244 134 V C 1.177 177.275 176.094 0.008 0.000 1.041 134 V CA 0.999 63.306 62.300 0.012 0.000 1.025 134 V CB -0.534 31.293 31.823 0.008 0.000 0.656 134 V HN 0.461 nan 8.190 nan 0.000 0.451 135 L N 0.843 122.073 121.223 0.012 0.000 2.358 135 L HA 0.332 4.673 4.340 0.001 0.000 0.274 135 L C 1.594 178.579 176.870 0.191 0.000 1.136 135 L CA -0.086 54.797 54.840 0.073 0.000 0.970 135 L CB 0.455 42.569 42.059 0.090 0.000 1.314 135 L HN 0.234 nan 8.230 nan 0.000 0.427 136 A N 2.680 125.586 122.820 0.144 0.000 1.881 136 A HA -0.220 4.101 4.320 0.001 0.000 0.219 136 A C 1.182 178.865 177.584 0.166 0.000 1.215 136 A CA 1.375 53.508 52.037 0.159 0.000 0.648 136 A CB -0.226 18.822 19.000 0.081 0.000 0.832 136 A HN 0.672 nan 8.150 nan 0.000 0.455 137 E N 0.082 120.343 120.200 0.102 0.000 2.089 137 E HA 0.425 4.776 4.350 0.001 0.000 0.284 137 E C -0.734 175.907 176.600 0.069 0.000 1.023 137 E CA -0.241 56.169 56.400 0.016 0.000 0.819 137 E CB 0.230 29.952 29.700 0.038 0.000 1.076 137 E HN 0.812 nan 8.360 nan 0.000 0.396 138 H N 1.000 120.082 119.070 0.021 0.000 2.960 138 H HA 0.464 5.020 4.556 0.001 0.000 0.323 138 H C -1.183 174.143 175.328 -0.002 0.000 1.326 138 H CA -1.040 55.020 56.048 0.019 0.000 1.124 138 H CB 0.992 30.762 29.762 0.014 0.000 1.853 138 H HN 0.214 nan 8.280 nan 0.000 0.536 139 Q N 0.578 120.472 119.800 0.157 0.000 2.305 139 Q HA 0.310 4.650 4.340 0.001 0.000 0.271 139 Q C -1.545 174.492 176.000 0.063 0.000 1.046 139 Q CA -0.861 54.979 55.803 0.060 0.000 0.798 139 Q CB 3.410 32.199 28.738 0.085 0.000 1.286 139 Q HN 0.693 nan 8.270 nan 0.000 0.435 140 Q N 1.756 121.466 119.800 -0.151 0.000 2.331 140 Q HA 0.483 4.824 4.340 0.001 0.000 0.272 140 Q C -1.814 173.852 176.000 -0.558 0.000 1.062 140 Q CA -0.471 55.216 55.803 -0.193 0.000 0.806 140 Q CB 1.824 30.511 28.738 -0.085 0.000 1.312 140 Q HN 0.740 nan 8.270 nan 0.000 0.431 141 H N 0.161 119.184 119.070 -0.078 0.000 2.930 141 H HA 0.441 4.998 4.556 0.001 0.000 0.371 141 H C -1.333 173.776 175.328 -0.365 0.000 1.169 141 H CA -0.571 55.327 56.048 -0.251 0.000 1.157 141 H CB 2.516 32.121 29.762 -0.262 0.000 1.789 141 H HN 0.472 nan 8.280 nan 0.000 0.547 142 T N 2.543 116.810 114.554 -0.478 0.000 2.807 142 T HA 0.588 4.938 4.350 0.001 0.000 0.279 142 T C -1.473 172.694 174.700 -0.889 0.000 0.993 142 T CA -0.548 61.231 62.100 -0.536 0.000 0.970 142 T CB 0.153 68.769 68.868 -0.420 0.000 0.950 142 T HN 0.310 nan 8.240 nan 0.000 0.441 143 F N 3.613 123.426 119.950 -0.228 0.000 2.520 143 F HA 0.673 5.201 4.527 0.001 0.000 0.322 143 F C -0.366 175.503 175.800 0.114 0.000 1.103 143 F CA -1.018 56.995 58.000 0.022 0.000 0.926 143 F CB 1.564 40.621 39.000 0.095 0.000 1.154 143 F HN 0.424 nan 8.300 nan 0.000 0.453 144 W N 1.993 123.782 121.300 0.815 0.000 2.632 144 W HA 0.595 5.256 4.660 0.001 0.000 0.328 144 W C 0.337 177.215 176.519 0.600 0.000 1.044 144 W CA -1.127 56.527 57.345 0.514 0.000 1.225 144 W CB 1.361 30.921 29.460 0.166 0.000 1.396 144 W HN 0.879 nan 8.180 nan 0.000 0.499 145 G N 3.147 112.441 108.800 0.824 0.000 2.627 145 G HA2 -0.174 3.787 3.960 0.001 0.000 0.214 145 G HA3 -0.174 3.787 3.960 0.001 0.000 0.214 145 G C -2.830 172.340 174.900 0.450 0.000 1.331 145 G CA -1.266 44.258 45.100 0.706 0.000 0.891 145 G HN 0.289 nan 8.290 nan 0.000 0.539 146 P HA 0.550 nan 4.420 nan 0.000 0.275 146 P C 0.443 177.901 177.300 0.263 0.000 1.227 146 P CA 1.104 64.375 63.100 0.284 0.000 0.781 146 P CB 1.316 33.113 31.700 0.162 0.000 0.906 147 G N 1.576 110.467 108.800 0.151 0.000 2.322 147 G HA2 0.278 4.238 3.960 0.001 0.000 0.295 147 G HA3 0.278 4.238 3.960 0.001 0.000 0.295 147 G C -1.955 172.728 174.900 -0.361 0.000 1.369 147 G CA -0.688 44.358 45.100 -0.088 0.000 0.821 147 G HN 0.558 nan 8.290 nan 0.000 0.536 148 L N 1.761 122.791 121.223 -0.320 0.000 2.281 148 L HA 0.657 4.997 4.340 0.001 0.000 0.285 148 L C 0.387 177.118 176.870 -0.233 0.000 1.074 148 L CA -0.147 54.506 54.840 -0.312 0.000 0.817 148 L CB 0.907 42.865 42.059 -0.168 0.000 1.168 148 L HN 0.564 nan 8.230 nan 0.000 0.434 149 S N 4.325 119.940 115.700 -0.142 0.000 2.410 149 S HA 0.213 4.684 4.470 0.001 0.000 0.304 149 S C 0.955 175.596 174.600 0.068 0.000 1.095 149 S CA -0.430 57.823 58.200 0.088 0.000 1.089 149 S CB 0.827 64.074 63.200 0.077 0.000 0.968 149 S HN 0.789 nan 8.310 nan 0.000 0.480 150 Q N 3.440 123.293 119.800 0.088 0.000 2.135 150 Q HA -0.078 4.263 4.340 0.001 0.000 0.204 150 Q C 2.123 178.112 176.000 -0.019 0.000 0.981 150 Q CA 1.642 57.466 55.803 0.035 0.000 0.856 150 Q CB -0.331 28.439 28.738 0.054 0.000 0.902 150 Q HN 0.923 nan 8.270 nan 0.000 0.425 151 G N -0.029 108.747 108.800 -0.040 0.000 2.402 151 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 151 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 151 G C 1.088 175.789 174.900 -0.333 0.000 1.162 151 G CA 0.535 45.540 45.100 -0.159 0.000 0.777 151 G HN 0.383 nan 8.290 nan 0.000 0.539 152 H N 0.481 119.457 119.070 -0.155 0.000 2.428 152 H HA 0.044 4.601 4.556 0.001 0.000 0.296 152 H C 2.905 178.202 175.328 -0.052 0.000 1.062 152 H CA 1.175 57.123 56.048 -0.167 0.000 1.350 152 H CB 0.125 29.780 29.762 -0.177 0.000 1.403 152 H HN 0.302 nan 8.280 nan 0.000 0.533 153 S N 0.642 116.373 115.700 0.051 0.000 2.368 153 S HA -0.166 4.305 4.470 0.001 0.000 0.225 153 S C 1.893 176.486 174.600 -0.012 0.000 1.030 153 S CA 1.616 59.831 58.200 0.024 0.000 0.999 153 S CB -0.219 62.979 63.200 -0.004 0.000 0.844 153 S HN 0.543 nan 8.310 nan 0.000 0.459 154 D N 1.377 121.739 120.400 -0.064 0.000 2.144 154 D HA -0.014 4.626 4.640 0.001 0.000 0.200 154 D C 1.918 178.145 176.300 -0.121 0.000 0.978 154 D CA 1.081 55.031 54.000 -0.084 0.000 0.833 154 D CB -0.254 40.487 40.800 -0.099 0.000 0.961 154 D HN 0.315 nan 8.370 nan 0.000 0.470 155 A N 0.163 122.852 122.820 -0.218 0.000 1.972 155 A HA -0.075 4.246 4.320 0.001 0.000 0.219 155 A C 2.329 179.883 177.584 -0.050 0.000 1.169 155 A CA 0.969 52.860 52.037 -0.243 0.000 0.635 155 A CB -0.758 17.928 19.000 -0.523 0.000 0.810 155 A HN 0.389 nan 8.150 nan 0.000 0.446 156 L N -1.205 120.028 121.223 0.017 0.000 2.056 156 L HA -0.141 4.200 4.340 0.001 0.000 0.207 156 L C 2.704 179.567 176.870 -0.012 0.000 1.078 156 L CA 1.288 56.139 54.840 0.018 0.000 0.749 156 L CB -0.445 41.627 42.059 0.022 0.000 0.901 156 L HN 0.335 nan 8.230 nan 0.000 0.433 157 R N -0.286 120.203 120.500 -0.018 0.000 2.237 157 R HA -0.056 4.285 4.340 0.001 0.000 0.219 157 R C 1.938 178.226 176.300 -0.018 0.000 1.080 157 R CA 0.468 56.555 56.100 -0.021 0.000 0.995 157 R CB -0.115 30.173 30.300 -0.020 0.000 0.875 157 R HN 0.256 nan 8.270 nan 0.000 0.462 158 R N 0.585 121.071 120.500 -0.023 0.000 2.299 158 R HA 0.140 4.481 4.340 0.001 0.000 0.197 158 R C 0.570 176.867 176.300 -0.006 0.000 0.971 158 R CA 0.297 56.387 56.100 -0.017 0.000 1.030 158 R CB -0.205 30.078 30.300 -0.027 0.000 0.932 158 R HN 0.204 nan 8.270 nan 0.000 0.477 159 I N 5.079 125.646 120.570 -0.004 0.000 2.436 159 I HA 0.069 4.240 4.170 0.001 0.000 0.289 159 I C -1.796 174.325 176.117 0.008 0.000 1.083 159 I CA -1.879 59.424 61.300 0.006 0.000 1.372 159 I CB 0.784 38.788 38.000 0.006 0.000 1.408 159 I HN -0.239 nan 8.210 nan 0.000 0.516 160 P HA 0.001 nan 4.420 nan 0.000 0.262 160 P C 0.770 178.076 177.300 0.011 0.000 1.182 160 P CA 0.689 63.793 63.100 0.007 0.000 0.761 160 P CB 0.956 32.660 31.700 0.006 0.000 0.795 161 G N 1.841 110.645 108.800 0.008 0.000 2.313 161 G HA2 -0.222 3.739 3.960 0.001 0.000 0.215 161 G HA3 -0.222 3.739 3.960 0.001 0.000 0.215 161 G C -0.029 174.884 174.900 0.022 0.000 1.023 161 G CA -0.157 44.950 45.100 0.012 0.000 0.626 161 G HN 0.539 nan 8.290 nan 0.000 0.503 162 V N 2.892 122.819 119.914 0.021 0.000 2.403 162 V HA 0.178 4.299 4.120 0.001 0.000 0.265 162 V C 1.560 177.639 176.094 -0.025 0.000 1.034 162 V CA 1.271 63.578 62.300 0.011 0.000 1.036 162 V CB 1.016 32.840 31.823 0.000 0.000 1.032 162 V HN 0.576 nan 8.190 nan 0.000 0.478 163 Q N 3.598 123.372 119.800 -0.043 0.000 2.062 163 Q HA 0.091 4.431 4.340 0.001 0.000 0.196 163 Q C 0.262 176.181 176.000 -0.136 0.000 0.967 163 Q CA 1.010 56.770 55.803 -0.071 0.000 0.832 163 Q CB 0.313 29.013 28.738 -0.064 0.000 0.899 163 Q HN 0.623 nan 8.270 nan 0.000 0.442 164 K N -0.829 119.423 120.400 -0.247 0.000 2.498 164 K HA 0.723 5.044 4.320 0.001 0.000 0.254 164 K C -1.688 174.649 176.600 -0.439 0.000 0.933 164 K CA -0.504 55.518 56.287 -0.442 0.000 0.806 164 K CB 2.503 34.468 32.500 -0.891 0.000 1.301 164 K HN 0.076 nan 8.250 nan 0.000 0.432 165 A N 1.306 123.996 122.820 -0.217 0.000 2.604 165 A HA 0.803 5.123 4.320 0.001 0.000 0.295 165 A C -1.751 175.951 177.584 0.196 0.000 1.067 165 A CA -0.654 51.385 52.037 0.003 0.000 0.683 165 A CB 1.886 20.873 19.000 -0.021 0.000 1.281 165 A HN 0.351 nan 8.150 nan 0.000 0.407 166 V N 1.109 121.142 119.914 0.200 0.000 3.120 166 V HA 0.654 4.775 4.120 0.001 0.000 0.303 166 V C -1.393 174.670 176.094 -0.051 0.000 1.238 166 V CA -0.444 61.885 62.300 0.048 0.000 1.008 166 V CB 2.214 34.030 31.823 -0.012 0.000 1.064 166 V HN 0.988 nan 8.190 nan 0.000 0.434 167 Q N 2.743 122.433 119.800 -0.183 0.000 2.305 167 Q HA 0.492 4.832 4.340 0.001 0.000 0.271 167 Q C -2.292 173.531 176.000 -0.296 0.000 1.046 167 Q CA -0.464 55.270 55.803 -0.116 0.000 0.798 167 Q CB 2.217 31.009 28.738 0.090 0.000 1.286 167 Q HN 0.720 nan 8.270 nan 0.000 0.435 168 Y N 0.547 120.894 120.300 0.078 0.000 2.377 168 Y HA 0.395 4.945 4.550 0.001 0.000 0.339 168 Y C 0.234 176.146 175.900 0.020 0.000 1.011 168 Y CA -0.557 57.564 58.100 0.034 0.000 1.093 168 Y CB 2.224 40.751 38.460 0.112 0.000 1.201 168 Y HN 0.330 nan 8.280 nan 0.000 0.455 169 T N 5.098 119.752 114.554 0.167 0.000 2.749 169 T HA 0.501 4.852 4.350 0.001 0.000 0.287 169 T C -0.443 174.456 174.700 0.331 0.000 0.970 169 T CA -0.608 61.613 62.100 0.201 0.000 0.980 169 T CB 0.035 69.036 68.868 0.222 0.000 0.924 169 T HN 0.356 nan 8.240 nan 0.000 0.456 170 L N 6.789 128.196 121.223 0.306 0.000 2.276 170 L HA 0.428 4.768 4.340 0.001 0.000 0.286 170 L C -2.077 174.966 176.870 0.290 0.000 1.024 170 L CA -2.223 52.779 54.840 0.270 0.000 0.826 170 L CB 1.457 43.622 42.059 0.178 0.000 1.211 170 L HN 0.333 nan 8.230 nan 0.000 0.422 171 P HA 0.077 nan 4.420 nan 0.000 0.279 171 P C -0.556 176.732 177.300 -0.020 0.000 1.252 171 P CA -0.532 62.620 63.100 0.085 0.000 0.811 171 P CB 1.723 33.545 31.700 0.204 0.000 1.035 172 S N 0.473 116.111 115.700 -0.102 0.000 2.400 172 S HA 0.302 4.772 4.470 0.001 0.000 0.295 172 S C 1.572 176.049 174.600 -0.205 0.000 1.113 172 S CA 0.135 58.278 58.200 -0.095 0.000 1.064 172 S CB -0.669 62.497 63.200 -0.056 0.000 0.990 172 S HN 0.489 nan 8.310 nan 0.000 0.502 173 E N 3.519 123.615 120.200 -0.173 0.000 2.204 173 E HA -0.175 4.176 4.350 0.001 0.000 0.195 173 E C 1.366 177.826 176.600 -0.233 0.000 0.990 173 E CA 1.677 57.940 56.400 -0.229 0.000 0.821 173 E CB -0.898 28.716 29.700 -0.143 0.000 0.750 173 E HN 0.914 nan 8.360 nan 0.000 0.477 174 D N -0.547 119.755 120.400 -0.163 0.000 2.117 174 D HA 0.032 4.672 4.640 0.001 0.000 0.197 174 D C 2.118 178.322 176.300 -0.160 0.000 0.987 174 D CA 1.672 55.593 54.000 -0.132 0.000 0.829 174 D CB -0.172 40.578 40.800 -0.083 0.000 0.961 174 D HN 0.407 nan 8.370 nan 0.000 0.460 175 A N -0.247 122.467 122.820 -0.178 0.000 2.014 175 A HA -0.008 4.312 4.320 0.001 0.000 0.218 175 A C 2.000 179.400 177.584 -0.308 0.000 1.163 175 A CA 0.724 52.671 52.037 -0.150 0.000 0.652 175 A CB -0.580 18.415 19.000 -0.009 0.000 0.808 175 A HN 0.371 nan 8.150 nan 0.000 0.449 176 L N -0.287 120.533 121.223 -0.671 0.000 2.141 176 L HA -0.046 4.294 4.340 0.001 0.000 0.209 176 L C 2.039 178.650 176.870 -0.432 0.000 1.094 176 L CA 2.497 56.759 54.840 -0.963 0.000 0.763 176 L CB -0.457 40.946 42.059 -1.094 0.000 0.908 176 L HN 0.404 nan 8.230 nan 0.000 0.437 177 E N -0.560 119.462 120.200 -0.297 0.000 2.158 177 E HA -0.129 4.222 4.350 0.001 0.000 0.191 177 E C 1.995 178.525 176.600 -0.117 0.000 0.982 177 E CA 0.940 57.233 56.400 -0.178 0.000 0.823 177 E CB -0.017 29.597 29.700 -0.144 0.000 0.766 177 E HN 0.267 nan 8.360 nan 0.000 0.468 178 K N 0.304 120.635 120.400 -0.116 0.000 2.097 178 K HA -0.006 4.315 4.320 0.001 0.000 0.205 178 K C 2.050 178.626 176.600 -0.040 0.000 1.050 178 K CA 1.107 57.352 56.287 -0.070 0.000 0.938 178 K CB -0.594 31.862 32.500 -0.073 0.000 0.718 178 K HN 0.202 nan 8.250 nan 0.000 0.442 179 A N 1.777 124.573 122.820 -0.040 0.000 1.902 179 A HA -0.170 4.151 4.320 0.001 0.000 0.217 179 A C 2.197 179.822 177.584 0.068 0.000 1.181 179 A CA 1.315 53.387 52.037 0.057 0.000 0.623 179 A CB -0.420 18.689 19.000 0.182 0.000 0.818 179 A HN 0.253 nan 8.150 nan 0.000 0.443 180 R N -0.794 119.713 120.500 0.011 0.000 2.152 180 R HA -0.053 4.287 4.340 0.001 0.000 0.232 180 R C 1.674 177.985 176.300 0.017 0.000 1.117 180 R CA 1.297 57.405 56.100 0.013 0.000 0.981 180 R CB -0.165 30.120 30.300 -0.025 0.000 0.870 180 R HN 0.478 nan 8.270 nan 0.000 0.451 181 R N -0.614 119.890 120.500 0.007 0.000 2.362 181 R HA 0.122 4.463 4.340 0.001 0.000 0.227 181 R C 0.639 176.952 176.300 0.022 0.000 0.905 181 R CA 0.487 56.591 56.100 0.007 0.000 1.067 181 R CB 0.946 31.240 30.300 -0.009 0.000 1.078 181 R HN 0.269 nan 8.270 nan 0.000 0.516 182 G N 2.861 111.689 108.800 0.046 0.000 2.246 182 G HA2 -0.282 3.679 3.960 0.001 0.000 0.273 182 G HA3 -0.282 3.679 3.960 0.001 0.000 0.273 182 G C -0.122 174.808 174.900 0.050 0.000 1.055 182 G CA 0.496 45.636 45.100 0.066 0.000 0.851 182 G HN 0.595 nan 8.290 nan 0.000 0.500 183 E N -1.926 118.294 120.200 0.032 0.000 4.052 183 E HA 0.636 4.987 4.350 0.001 0.000 0.219 183 E C 0.478 177.078 176.600 -0.001 0.000 1.166 183 E CA -0.209 56.200 56.400 0.016 0.000 1.338 183 E CB 0.894 30.594 29.700 0.000 0.000 1.212 183 E HN 0.968 nan 8.360 nan 0.000 0.432 184 A N 0.758 123.584 122.820 0.010 0.000 2.622 184 A HA 0.443 4.764 4.320 0.001 0.000 0.283 184 A C 0.883 178.480 177.584 0.022 0.000 0.998 184 A CA 0.002 52.005 52.037 -0.058 0.000 0.985 184 A CB 0.447 19.312 19.000 -0.224 0.000 1.236 184 A HN 0.390 nan 8.150 nan 0.000 0.559 185 G N -0.375 108.485 108.800 0.099 0.000 2.474 185 G HA2 0.331 4.291 3.960 0.001 0.000 0.233 185 G HA3 0.331 4.291 3.960 0.001 0.000 0.233 185 G C 0.432 175.391 174.900 0.097 0.000 1.278 185 G CA 0.890 46.068 45.100 0.131 0.000 0.861 185 G HN 0.378 nan 8.290 nan 0.000 0.567 186 D N -1.690 118.773 120.400 0.105 0.000 2.837 186 D HA -0.178 4.463 4.640 0.001 0.000 0.195 186 D C 0.599 176.942 176.300 0.072 0.000 1.033 186 D CA 1.054 55.092 54.000 0.064 0.000 1.021 186 D CB -0.547 40.273 40.800 0.032 0.000 1.101 186 D HN 0.304 nan 8.370 nan 0.000 0.431 187 L N 1.832 123.117 121.223 0.103 0.000 2.319 187 L HA 0.276 4.617 4.340 0.001 0.000 0.280 187 L C 1.303 178.230 176.870 0.095 0.000 1.099 187 L CA 0.577 55.450 54.840 0.056 0.000 0.828 187 L CB 1.213 43.258 42.059 -0.023 0.000 1.150 187 L HN 0.113 nan 8.230 nan 0.000 0.442 188 T N 0.344 114.927 114.554 0.049 0.000 2.910 188 T HA 0.501 4.852 4.350 0.001 0.000 0.279 188 T C 1.158 175.882 174.700 0.041 0.000 0.989 188 T CA -0.222 61.901 62.100 0.038 0.000 0.968 188 T CB 1.219 70.089 68.868 0.004 0.000 1.135 188 T HN 0.560 nan 8.240 nan 0.000 0.562 189 G N -0.186 108.644 108.800 0.050 0.000 2.422 189 G HA2 -0.089 3.872 3.960 0.001 0.000 0.218 189 G HA3 -0.089 3.872 3.960 0.001 0.000 0.218 189 G C 1.379 176.498 174.900 0.365 0.000 1.140 189 G CA 0.149 45.365 45.100 0.193 0.000 0.775 189 G HN 0.750 nan 8.290 nan 0.000 0.545 190 K N 0.079 120.525 120.400 0.077 0.000 2.283 190 K HA -0.045 4.276 4.320 0.001 0.000 0.202 190 K C 2.361 178.978 176.600 0.027 0.000 1.048 190 K CA 0.887 57.048 56.287 -0.209 0.000 0.948 190 K CB -0.011 32.205 32.500 -0.474 0.000 0.742 190 K HN 0.408 nan 8.250 nan 0.000 0.458 191 Q N -0.378 119.464 119.800 0.069 0.000 2.384 191 Q HA -0.008 4.333 4.340 0.001 0.000 0.207 191 Q C 1.143 177.202 176.000 0.098 0.000 0.904 191 Q CA 1.006 56.852 55.803 0.071 0.000 0.933 191 Q CB 0.715 29.473 28.738 0.033 0.000 1.077 191 Q HN 0.308 nan 8.270 nan 0.000 0.522 192 T N -3.399 111.234 114.554 0.132 0.000 3.085 192 T HA 0.188 4.539 4.350 0.001 0.000 0.264 192 T C -0.149 174.491 174.700 -0.100 0.000 1.019 192 T CA -0.284 61.841 62.100 0.041 0.000 0.910 192 T CB 0.085 68.985 68.868 0.052 0.000 1.059 192 T HN 0.062 nan 8.240 nan 0.000 0.542 193 H N 0.308 119.556 119.070 0.297 0.000 2.679 193 H HA 0.641 5.198 4.556 0.001 0.000 0.360 193 H C -0.658 174.846 175.328 0.293 0.000 1.105 193 H CA -0.749 55.496 56.048 0.329 0.000 1.196 193 H CB 1.757 31.783 29.762 0.441 0.000 1.636 193 H HN 0.000 nan 8.280 nan 0.000 0.531 194 K N 2.203 122.793 120.400 0.318 0.000 2.156 194 K HA 0.528 4.849 4.320 0.001 0.000 0.254 194 K C -0.508 176.198 176.600 0.176 0.000 0.950 194 K CA -0.968 55.455 56.287 0.227 0.000 0.849 194 K CB 1.511 34.105 32.500 0.156 0.000 1.100 194 K HN 0.562 nan 8.250 nan 0.000 0.434 195 R N 2.910 123.488 120.500 0.130 0.000 2.388 195 R HA 0.136 4.477 4.340 0.001 0.000 0.314 195 R C -0.802 175.546 176.300 0.079 0.000 0.959 195 R CA -0.721 55.429 56.100 0.083 0.000 0.851 195 R CB 1.544 31.889 30.300 0.074 0.000 1.168 195 R HN 0.626 nan 8.270 nan 0.000 0.472 196 Q N 1.559 121.403 119.800 0.074 0.000 2.325 196 Q HA 0.496 4.837 4.340 0.001 0.000 0.262 196 Q C -0.820 175.119 176.000 -0.102 0.000 0.968 196 Q CA -0.730 55.045 55.803 -0.046 0.000 0.877 196 Q CB 1.597 30.319 28.738 -0.027 0.000 1.253 196 Q HN 0.475 nan 8.270 nan 0.000 0.448 197 C N 2.926 122.043 119.300 -0.306 0.000 2.358 197 C HA 0.625 5.085 4.460 0.001 0.000 0.342 197 C C -0.730 173.906 174.990 -0.591 0.000 1.234 197 C CA -0.574 58.259 59.018 -0.308 0.000 1.969 197 C CB -0.341 27.200 27.740 -0.332 0.000 2.346 197 C HN 0.823 nan 8.230 nan 0.000 0.525 198 F N 1.817 121.695 119.950 -0.120 0.000 2.513 198 F HA 0.512 5.040 4.527 0.001 0.000 0.358 198 F C -0.026 175.750 175.800 -0.041 0.000 1.118 198 F CA -0.444 57.487 58.000 -0.115 0.000 1.037 198 F CB 1.190 40.041 39.000 -0.249 0.000 1.276 198 F HN 0.275 nan 8.300 nan 0.000 0.446 199 V N 3.754 123.639 119.914 -0.048 0.000 2.581 199 V HA 0.563 4.684 4.120 0.001 0.000 0.303 199 V C -0.473 175.656 176.094 0.058 0.000 1.041 199 V CA -0.979 61.289 62.300 -0.052 0.000 0.907 199 V CB 2.199 33.925 31.823 -0.162 0.000 0.994 199 V HN 0.324 nan 8.190 nan 0.000 0.442 200 V N 3.549 123.438 119.914 -0.041 0.000 2.334 200 V HA 0.899 5.020 4.120 0.001 0.000 0.281 200 V C 0.198 176.332 176.094 0.066 0.000 1.016 200 V CA 0.027 62.324 62.300 -0.005 0.000 0.832 200 V CB 0.949 32.635 31.823 -0.228 0.000 0.999 200 V HN 1.147 nan 8.190 nan 0.000 0.439 201 A N 3.552 126.489 122.820 0.195 0.000 2.608 201 A HA 0.659 4.980 4.320 0.001 0.000 0.292 201 A C -1.245 176.416 177.584 0.129 0.000 1.066 201 A CA -0.799 51.333 52.037 0.159 0.000 0.676 201 A CB 1.151 20.272 19.000 0.203 0.000 1.277 201 A HN 0.628 nan 8.150 nan 0.000 0.413 202 D N 1.210 121.596 120.400 -0.023 0.000 2.488 202 D HA 0.396 5.037 4.640 0.001 0.000 0.238 202 D C 1.537 177.543 176.300 -0.490 0.000 1.138 202 D CA 1.272 55.177 54.000 -0.158 0.000 0.873 202 D CB 1.181 41.907 40.800 -0.124 0.000 1.183 202 D HN 0.735 nan 8.370 nan 0.000 0.458 203 A N 3.079 125.523 122.820 -0.627 0.000 1.948 203 A HA -0.188 4.132 4.320 0.001 0.000 0.220 203 A C 2.104 179.233 177.584 -0.758 0.000 1.177 203 A CA 2.089 53.481 52.037 -1.075 0.000 0.636 203 A CB -0.750 17.965 19.000 -0.476 0.000 0.815 203 A HN 0.633 nan 8.150 nan 0.000 0.449 204 A N -0.193 122.389 122.820 -0.397 0.000 1.940 204 A HA -0.169 4.151 4.320 0.001 0.000 0.219 204 A C 1.517 178.976 177.584 -0.207 0.000 1.176 204 A CA 1.727 53.621 52.037 -0.240 0.000 0.631 204 A CB -0.426 18.483 19.000 -0.151 0.000 0.814 204 A HN 0.480 nan 8.150 nan 0.000 0.446 205 D N -1.374 118.896 120.400 -0.217 0.000 2.328 205 D HA 0.004 4.644 4.640 0.001 0.000 0.226 205 D C 1.087 177.346 176.300 -0.070 0.000 1.066 205 D CA 0.246 54.181 54.000 -0.107 0.000 0.861 205 D CB -0.246 40.522 40.800 -0.054 0.000 0.912 205 D HN 0.470 nan 8.370 nan 0.000 0.521 206 H N 1.280 120.148 119.070 -0.337 0.000 2.293 206 H HA -0.096 4.460 4.556 0.001 0.000 0.300 206 H C 2.031 177.212 175.328 -0.244 0.000 1.082 206 H CA 1.183 56.880 56.048 -0.585 0.000 1.308 206 H CB -0.215 29.043 29.762 -0.840 0.000 1.375 206 H HN 0.324 nan 8.280 nan 0.000 0.495 207 E N 0.668 120.863 120.200 -0.009 0.000 2.070 207 E HA -0.230 4.120 4.350 0.001 0.000 0.197 207 E C 2.498 179.118 176.600 0.034 0.000 1.004 207 E CA 1.193 57.606 56.400 0.021 0.000 0.805 207 E CB 0.093 29.795 29.700 0.004 0.000 0.744 207 E HN 0.279 nan 8.360 nan 0.000 0.451 208 R N 0.331 120.842 120.500 0.018 0.000 2.070 208 R HA -0.145 4.195 4.340 0.001 0.000 0.233 208 R C 2.497 178.823 176.300 0.044 0.000 1.137 208 R CA 1.716 57.830 56.100 0.024 0.000 0.945 208 R CB -0.337 29.969 30.300 0.010 0.000 0.845 208 R HN 0.268 nan 8.270 nan 0.000 0.430 209 I N 0.721 121.331 120.570 0.067 0.000 2.163 209 I HA -0.294 3.877 4.170 0.001 0.000 0.243 209 I C 2.554 178.732 176.117 0.103 0.000 1.085 209 I CA 1.664 63.025 61.300 0.101 0.000 1.347 209 I CB -0.442 37.670 38.000 0.187 0.000 1.044 209 I HN 0.418 nan 8.210 nan 0.000 0.408 210 E N 1.099 121.400 120.200 0.168 0.000 2.153 210 E HA -0.272 4.079 4.350 0.001 0.000 0.194 210 E C 2.000 178.616 176.600 0.027 0.000 0.988 210 E CA 1.237 57.704 56.400 0.111 0.000 0.811 210 E CB -0.118 29.689 29.700 0.178 0.000 0.746 210 E HN 0.483 nan 8.360 nan 0.000 0.466 211 N N 0.231 118.954 118.700 0.038 0.000 2.106 211 N HA -0.164 4.577 4.740 0.001 0.000 0.188 211 N C 1.251 176.771 175.510 0.018 0.000 1.029 211 N CA 1.434 54.499 53.050 0.026 0.000 0.848 211 N CB -0.034 38.470 38.487 0.029 0.000 1.007 211 N HN 0.099 nan 8.380 nan 0.000 0.423 212 D N 0.861 121.271 120.400 0.017 0.000 2.218 212 D HA -0.071 4.570 4.640 0.001 0.000 0.204 212 D C 2.004 178.300 176.300 -0.006 0.000 0.976 212 D CA 0.543 54.554 54.000 0.018 0.000 0.853 212 D CB -0.061 40.751 40.800 0.020 0.000 0.939 212 D HN 0.445 nan 8.370 nan 0.000 0.481 213 I N 0.466 120.989 120.570 -0.077 0.000 2.162 213 I HA -0.165 4.005 4.170 0.001 0.000 0.238 213 I C 2.293 178.298 176.117 -0.186 0.000 1.076 213 I CA 0.803 61.954 61.300 -0.249 0.000 1.353 213 I CB -0.115 37.644 38.000 -0.402 0.000 1.063 213 I HN -0.137 nan 8.210 nan 0.000 0.408 214 R N 0.303 120.747 120.500 -0.093 0.000 2.241 214 R HA -0.103 4.238 4.340 0.001 0.000 0.224 214 R C 1.739 178.091 176.300 0.087 0.000 1.101 214 R CA 1.704 57.809 56.100 0.008 0.000 0.995 214 R CB -0.436 29.870 30.300 0.009 0.000 0.870 214 R HN 0.507 nan 8.270 nan 0.000 0.463 215 T N -3.152 111.450 114.554 0.080 0.000 3.054 215 T HA 0.200 4.551 4.350 0.001 0.000 0.255 215 T C 0.645 175.426 174.700 0.134 0.000 1.035 215 T CA -0.330 61.829 62.100 0.098 0.000 0.941 215 T CB 0.205 69.112 68.868 0.066 0.000 1.026 215 T HN -0.019 nan 8.240 nan 0.000 0.533 216 M N 3.208 122.924 119.600 0.193 0.000 2.227 216 M HA 0.294 4.775 4.480 0.001 0.000 0.349 216 M C -2.582 173.870 176.300 0.254 0.000 1.443 216 M CA -2.023 53.423 55.300 0.244 0.000 1.110 216 M CB 0.703 33.522 32.600 0.365 0.000 1.773 216 M HN -0.080 nan 8.290 nan 0.000 0.463 217 P HA 0.021 nan 4.420 nan 0.000 0.269 217 P C -0.242 177.122 177.300 0.107 0.000 1.209 217 P CA 0.309 63.486 63.100 0.128 0.000 0.776 217 P CB 0.521 32.276 31.700 0.092 0.000 0.876 218 D N 0.121 120.539 120.400 0.030 0.000 3.958 218 D HA -0.303 4.337 4.640 0.001 0.000 0.210 218 D C 1.402 177.582 176.300 -0.199 0.000 1.329 218 D CA 2.131 56.062 54.000 -0.115 0.000 2.355 218 D CB -1.434 39.204 40.800 -0.271 0.000 1.233 218 D HN 0.447 nan 8.370 nan 0.000 0.407 219 Y N -0.627 119.594 120.300 -0.132 0.000 2.293 219 Y HA -0.030 4.521 4.550 0.001 0.000 0.291 219 Y C 2.325 177.908 175.900 -0.529 0.000 1.137 219 Y CA 1.430 59.266 58.100 -0.439 0.000 1.202 219 Y CB -0.165 37.905 38.460 -0.650 0.000 0.990 219 Y HN 0.159 nan 8.280 nan 0.000 0.537 220 F N -2.594 117.537 119.950 0.301 0.000 2.658 220 F HA 0.168 4.696 4.527 0.001 0.000 0.293 220 F C 0.624 176.612 175.800 0.313 0.000 0.986 220 F CA -0.746 57.428 58.000 0.289 0.000 1.182 220 F CB -0.433 38.679 39.000 0.187 0.000 0.965 220 F HN -0.341 nan 8.300 nan 0.000 0.659 221 V N 0.333 120.467 119.914 0.367 0.000 2.788 221 V HA 0.443 4.563 4.120 0.001 0.000 0.307 221 V C 1.182 177.365 176.094 0.148 0.000 1.069 221 V CA 0.195 62.630 62.300 0.224 0.000 1.173 221 V CB 0.065 31.972 31.823 0.139 0.000 0.925 221 V HN 0.801 nan 8.190 nan 0.000 0.492 222 G N 2.251 111.099 108.800 0.080 0.000 2.179 222 G HA2 -0.266 3.694 3.960 0.001 0.000 0.260 222 G HA3 -0.266 3.694 3.960 0.001 0.000 0.260 222 G C -0.275 174.545 174.900 -0.133 0.000 0.977 222 G CA 0.624 45.694 45.100 -0.050 0.000 0.641 222 G HN 1.088 nan 8.290 nan 0.000 0.533 223 Y N 0.118 120.491 120.300 0.121 0.000 2.528 223 Y HA 0.614 5.165 4.550 0.001 0.000 0.335 223 Y C 0.559 176.536 175.900 0.129 0.000 1.093 223 Y CA -0.976 57.206 58.100 0.138 0.000 1.134 223 Y CB 1.256 39.817 38.460 0.168 0.000 1.253 223 Y HN 0.180 nan 8.280 nan 0.000 0.478 224 E N 1.372 121.764 120.200 0.321 0.000 2.259 224 E HA 0.507 4.858 4.350 0.001 0.000 0.281 224 E C -1.653 175.068 176.600 0.202 0.000 1.037 224 E CA -0.259 56.261 56.400 0.200 0.000 0.854 224 E CB 0.606 30.400 29.700 0.157 0.000 1.051 224 E HN 0.405 nan 8.360 nan 0.000 0.409 225 V N 4.535 124.530 119.914 0.135 0.000 2.638 225 V HA 0.307 4.427 4.120 0.001 0.000 0.306 225 V C -0.722 175.365 176.094 -0.010 0.000 1.052 225 V CA -0.847 61.502 62.300 0.082 0.000 0.885 225 V CB 1.918 33.790 31.823 0.082 0.000 0.999 225 V HN 0.730 nan 8.190 nan 0.000 0.424 226 E N 2.718 122.880 120.200 -0.063 0.000 2.158 226 E HA 0.647 4.998 4.350 0.001 0.000 0.271 226 E C -1.381 175.064 176.600 -0.258 0.000 0.911 226 E CA -0.636 55.686 56.400 -0.131 0.000 0.767 226 E CB 2.627 32.256 29.700 -0.117 0.000 1.120 226 E HN 0.446 nan 8.360 nan 0.000 0.405 227 V N 3.863 123.597 119.914 -0.300 0.000 2.417 227 V HA 0.321 4.442 4.120 0.001 0.000 0.291 227 V C -0.396 175.353 176.094 -0.574 0.000 1.024 227 V CA -0.910 61.097 62.300 -0.489 0.000 0.861 227 V CB 1.346 32.878 31.823 -0.485 0.000 0.985 227 V HN 0.638 nan 8.190 nan 0.000 0.436 228 N N 4.124 122.396 118.700 -0.714 0.000 2.399 228 N HA 0.505 5.246 4.740 0.001 0.000 0.280 228 N C -1.425 173.760 175.510 -0.543 0.000 1.008 228 N CA -0.315 52.422 53.050 -0.523 0.000 0.894 228 N CB 2.240 40.440 38.487 -0.478 0.000 1.273 228 N HN 0.432 nan 8.380 nan 0.000 0.486 229 F N 3.013 122.886 119.950 -0.127 0.000 2.361 229 F HA 0.472 4.999 4.527 0.001 0.000 0.364 229 F C 0.957 176.783 175.800 0.043 0.000 1.120 229 F CA -0.901 57.022 58.000 -0.129 0.000 1.102 229 F CB 0.550 39.272 39.000 -0.462 0.000 1.183 229 F HN 0.305 nan 8.300 nan 0.000 0.476 230 I N -1.437 119.291 120.570 0.262 0.000 2.910 230 I HA 0.533 4.704 4.170 0.001 0.000 0.310 230 I C -0.134 176.126 176.117 0.238 0.000 1.043 230 I CA -1.049 60.410 61.300 0.266 0.000 1.053 230 I CB 1.678 39.875 38.000 0.328 0.000 1.242 230 I HN 0.285 nan 8.210 nan 0.000 0.452 231 D N 2.709 123.230 120.400 0.202 0.000 2.472 231 D HA -0.085 4.555 4.640 0.001 0.000 0.237 231 D C 0.815 177.224 176.300 0.183 0.000 1.141 231 D CA 0.570 54.667 54.000 0.162 0.000 0.875 231 D CB 1.255 42.133 40.800 0.130 0.000 1.192 231 D HN 0.856 nan 8.370 nan 0.000 0.450 232 E N 2.698 122.982 120.200 0.140 0.000 2.160 232 E HA -0.227 4.123 4.350 0.001 0.000 0.195 232 E C 1.684 178.395 176.600 0.184 0.000 0.991 232 E CA 1.203 57.689 56.400 0.144 0.000 0.810 232 E CB 0.071 29.815 29.700 0.073 0.000 0.742 232 E HN 0.566 nan 8.360 nan 0.000 0.466 233 A N 0.241 123.143 122.820 0.137 0.000 1.858 233 A HA -0.184 4.137 4.320 0.001 0.000 0.216 233 A C 2.410 180.070 177.584 0.126 0.000 1.190 233 A CA 2.065 54.170 52.037 0.113 0.000 0.617 233 A CB -1.054 17.993 19.000 0.078 0.000 0.827 233 A HN 0.345 nan 8.150 nan 0.000 0.443 234 T N -0.811 113.826 114.554 0.139 0.000 2.759 234 T HA -0.139 4.212 4.350 0.001 0.000 0.269 234 T C 1.576 176.371 174.700 0.159 0.000 1.042 234 T CA 1.545 63.716 62.100 0.118 0.000 1.140 234 T CB -0.405 68.544 68.868 0.135 0.000 0.864 234 T HN 0.441 nan 8.240 nan 0.000 0.455 235 F N 2.645 122.677 119.950 0.137 0.000 2.051 235 F HA -0.150 4.378 4.527 0.001 0.000 0.296 235 F C 1.956 177.836 175.800 0.134 0.000 1.122 235 F CA 1.578 59.703 58.000 0.208 0.000 1.201 235 F CB -0.335 38.753 39.000 0.147 0.000 0.978 235 F HN 0.055 nan 8.300 nan 0.000 0.472 236 D N -0.424 120.175 120.400 0.332 0.000 2.315 236 D HA -0.152 4.489 4.640 0.001 0.000 0.211 236 D C 2.268 178.586 176.300 0.030 0.000 0.977 236 D CA 1.493 55.606 54.000 0.189 0.000 0.894 236 D CB -0.416 40.491 40.800 0.178 0.000 0.910 236 D HN 0.450 nan 8.370 nan 0.000 0.490 237 S N -1.376 114.313 115.700 -0.019 0.000 2.514 237 S HA 0.138 4.608 4.470 0.001 0.000 0.223 237 S C 1.845 176.344 174.600 -0.169 0.000 1.046 237 S CA 0.545 58.703 58.200 -0.071 0.000 0.914 237 S CB 0.218 63.394 63.200 -0.041 0.000 0.807 237 S HN 0.239 nan 8.310 nan 0.000 0.497 238 E N 1.222 121.249 120.200 -0.288 0.000 2.307 238 E HA 0.126 4.477 4.350 0.001 0.000 0.195 238 E C 0.667 176.820 176.600 -0.745 0.000 0.975 238 E CA 0.357 56.442 56.400 -0.526 0.000 0.878 238 E CB -0.619 28.681 29.700 -0.668 0.000 0.845 238 E HN 0.814 nan 8.360 nan 0.000 0.488 239 H N 0.713 119.549 119.070 -0.390 0.000 2.369 239 H HA 0.296 4.853 4.556 0.001 0.000 0.228 239 H C 0.367 175.485 175.328 -0.350 0.000 1.548 239 H CA 0.602 56.395 56.048 -0.426 0.000 1.275 239 H CB 0.424 29.725 29.762 -0.768 0.000 1.549 239 H HN 0.405 nan 8.280 nan 0.000 0.542 240 T N -2.318 112.157 114.554 -0.132 0.000 2.955 240 T HA 0.161 4.512 4.350 0.001 0.000 0.251 240 T C 1.397 176.080 174.700 -0.028 0.000 1.002 240 T CA 0.018 62.077 62.100 -0.068 0.000 0.970 240 T CB 0.641 69.475 68.868 -0.056 0.000 1.091 240 T HN 0.347 nan 8.240 nan 0.000 0.495 241 G N 1.274 110.061 108.800 -0.021 0.000 2.537 241 G HA2 0.562 4.523 3.960 0.001 0.000 0.273 241 G HA3 0.562 4.523 3.960 0.001 0.000 0.273 241 G C -0.152 174.768 174.900 0.033 0.000 1.189 241 G CA -0.827 44.275 45.100 0.004 0.000 0.881 241 G HN 0.398 nan 8.290 nan 0.000 0.535 242 M N 2.397 122.018 119.600 0.036 0.000 3.101 242 M HA 0.207 4.688 4.480 0.001 0.000 0.307 242 M C -2.515 173.827 176.300 0.071 0.000 1.315 242 M CA -1.265 54.064 55.300 0.050 0.000 0.734 242 M CB 1.724 34.351 32.600 0.045 0.000 1.392 242 M HN 0.322 nan 8.290 nan 0.000 0.496 243 P HA 0.351 nan 4.420 nan 0.000 0.276 243 P C -0.835 176.553 177.300 0.147 0.000 1.252 243 P CA 0.245 63.391 63.100 0.076 0.000 0.802 243 P CB 1.484 33.218 31.700 0.056 0.000 1.035 244 H N -1.530 117.550 119.070 0.018 0.000 2.868 244 H HA 0.606 5.163 4.556 0.001 0.000 0.278 244 H C -0.622 174.631 175.328 -0.125 0.000 1.454 244 H CA 0.387 56.473 56.048 0.063 0.000 1.145 244 H CB 1.219 31.105 29.762 0.207 0.000 1.808 244 H HN 0.826 nan 8.280 nan 0.000 0.500 245 G N -1.201 107.615 108.800 0.026 0.000 2.321 245 G HA2 0.573 4.534 3.960 0.001 0.000 0.296 245 G HA3 0.573 4.534 3.960 0.001 0.000 0.296 245 G C -0.934 174.059 174.900 0.156 0.000 1.287 245 G CA 0.221 45.178 45.100 -0.239 0.000 0.846 245 G HN 1.158 nan 8.290 nan 0.000 0.508 246 G N -1.696 107.265 108.800 0.269 0.000 2.356 246 G HA2 0.610 4.571 3.960 0.001 0.000 0.294 246 G HA3 0.610 4.571 3.960 0.001 0.000 0.294 246 G C -2.019 173.106 174.900 0.374 0.000 1.423 246 G CA -0.715 44.765 45.100 0.634 0.000 0.806 246 G HN 0.881 nan 8.290 nan 0.000 0.527 247 H N -0.751 118.497 119.070 0.296 0.000 2.689 247 H HA 0.508 5.065 4.556 0.001 0.000 0.346 247 H C -1.136 174.132 175.328 -0.099 0.000 1.037 247 H CA -0.509 55.586 56.048 0.077 0.000 1.234 247 H CB 2.525 32.372 29.762 0.143 0.000 1.572 247 H HN 0.320 nan 8.280 nan 0.000 0.524 248 V N 5.860 125.674 119.914 -0.166 0.000 2.328 248 V HA 0.295 4.416 4.120 0.001 0.000 0.278 248 V C 0.311 176.417 176.094 0.019 0.000 1.021 248 V CA -0.412 61.770 62.300 -0.197 0.000 0.838 248 V CB 0.995 32.600 31.823 -0.363 0.000 0.999 248 V HN 0.542 nan 8.190 nan 0.000 0.447 249 I N 4.153 124.779 120.570 0.093 0.000 2.378 249 I HA 0.533 4.704 4.170 0.001 0.000 0.291 249 I C -0.084 176.093 176.117 0.100 0.000 0.992 249 I CA -0.124 61.255 61.300 0.132 0.000 1.154 249 I CB 2.120 40.243 38.000 0.206 0.000 1.315 249 I HN 0.491 nan 8.210 nan 0.000 0.448 250 T N 3.238 117.841 114.554 0.082 0.000 2.881 250 T HA 0.440 4.791 4.350 0.001 0.000 0.291 250 T C -0.155 174.606 174.700 0.103 0.000 0.990 250 T CA -0.686 61.456 62.100 0.070 0.000 0.976 250 T CB 1.606 70.480 68.868 0.011 0.000 0.970 250 T HN 0.699 nan 8.240 nan 0.000 0.438 251 T N 0.314 114.944 114.554 0.127 0.000 2.888 251 T HA 0.878 5.229 4.350 0.001 0.000 0.284 251 T C 0.086 174.881 174.700 0.159 0.000 1.017 251 T CA -0.908 61.271 62.100 0.132 0.000 1.022 251 T CB 2.002 70.938 68.868 0.113 0.000 1.013 251 T HN 0.772 nan 8.240 nan 0.000 0.465 252 G N 0.470 109.376 108.800 0.178 0.000 2.690 252 G HA2 0.564 4.525 3.960 0.001 0.000 0.293 252 G HA3 0.564 4.525 3.960 0.001 0.000 0.293 252 G C -2.117 172.919 174.900 0.226 0.000 1.399 252 G CA -0.835 44.385 45.100 0.199 0.000 0.890 252 G HN 0.918 nan 8.290 nan 0.000 0.485 253 D N -1.109 119.406 120.400 0.192 0.000 2.505 253 D HA 0.525 5.166 4.640 0.001 0.000 0.249 253 D C 0.883 177.313 176.300 0.217 0.000 1.082 253 D CA -0.396 53.717 54.000 0.188 0.000 0.839 253 D CB 1.765 42.624 40.800 0.099 0.000 1.317 253 D HN 0.355 nan 8.370 nan 0.000 0.497 254 T N 0.756 115.491 114.554 0.302 0.000 3.214 254 T HA 0.482 4.833 4.350 0.001 0.000 0.264 254 T C 0.960 175.823 174.700 0.271 0.000 1.012 254 T CA -0.083 62.181 62.100 0.275 0.000 0.901 254 T CB 0.156 69.212 68.868 0.312 0.000 1.070 254 T HN 0.850 nan 8.240 nan 0.000 0.561 255 G N -0.029 108.892 108.800 0.203 0.000 2.618 255 G HA2 0.389 4.350 3.960 0.001 0.000 0.180 255 G HA3 0.389 4.350 3.960 0.001 0.000 0.180 255 G C 0.717 175.628 174.900 0.018 0.000 1.092 255 G CA -0.171 45.008 45.100 0.133 0.000 0.856 255 G HN 1.575 nan 8.290 nan 0.000 0.496 256 G N -1.659 107.079 108.800 -0.104 0.000 2.159 256 G HA2 0.002 3.963 3.960 0.001 0.000 0.227 256 G HA3 0.002 3.963 3.960 0.001 0.000 0.227 256 G C 0.031 174.534 174.900 -0.663 0.000 0.986 256 G CA 0.345 45.209 45.100 -0.393 0.000 0.651 256 G HN 1.459 nan 8.290 nan 0.000 0.523 257 F N 0.829 120.769 119.950 -0.016 0.000 2.557 257 F HA 0.550 5.078 4.527 0.001 0.000 0.316 257 F C -0.027 175.669 175.800 -0.173 0.000 1.141 257 F CA -1.241 56.703 58.000 -0.092 0.000 0.922 257 F CB 1.621 40.585 39.000 -0.060 0.000 1.194 257 F HN -0.115 nan 8.300 nan 0.000 0.443 258 N N 1.381 120.021 118.700 -0.100 0.000 2.466 258 N HA 0.439 5.180 4.740 0.001 0.000 0.294 258 N C -1.249 174.015 175.510 -0.409 0.000 1.129 258 N CA -0.680 52.290 53.050 -0.133 0.000 0.931 258 N CB 1.503 39.964 38.487 -0.045 0.000 1.193 258 N HN 0.685 nan 8.380 nan 0.000 0.500 259 H N -0.871 118.251 119.070 0.088 0.000 2.806 259 H HA 0.425 4.982 4.556 0.001 0.000 0.367 259 H C -0.725 174.642 175.328 0.064 0.000 1.136 259 H CA -0.457 55.633 56.048 0.070 0.000 1.178 259 H CB 1.725 31.525 29.762 0.063 0.000 1.718 259 H HN 0.236 nan 8.280 nan 0.000 0.540 260 T N 2.690 117.336 114.554 0.153 0.000 2.812 260 T HA 0.440 4.791 4.350 0.001 0.000 0.282 260 T C -0.669 174.094 174.700 0.104 0.000 0.990 260 T CA -0.704 61.463 62.100 0.112 0.000 0.960 260 T CB 1.038 69.952 68.868 0.077 0.000 0.948 260 T HN 0.228 nan 8.240 nan 0.000 0.438 261 V N 3.310 123.281 119.914 0.095 0.000 2.448 261 V HA 0.564 4.685 4.120 0.001 0.000 0.295 261 V C -0.119 176.029 176.094 0.089 0.000 1.025 261 V CA -0.727 61.622 62.300 0.082 0.000 0.859 261 V CB 1.615 33.476 31.823 0.063 0.000 0.988 261 V HN 0.893 nan 8.190 nan 0.000 0.431 262 E N 3.353 123.611 120.200 0.098 0.000 2.246 262 E HA 0.460 4.811 4.350 0.001 0.000 0.266 262 E C -2.087 174.594 176.600 0.135 0.000 0.880 262 E CA -0.692 55.776 56.400 0.114 0.000 0.762 262 E CB 1.884 31.649 29.700 0.110 0.000 1.180 262 E HN 0.648 nan 8.360 nan 0.000 0.416 263 Y N 5.669 125.955 120.300 -0.023 0.000 2.334 263 Y HA 0.510 5.061 4.550 0.001 0.000 0.336 263 Y C -1.218 174.631 175.900 -0.085 0.000 0.960 263 Y CA -0.634 57.442 58.100 -0.039 0.000 1.164 263 Y CB 0.669 39.096 38.460 -0.054 0.000 1.155 263 Y HN 0.451 nan 8.280 nan 0.000 0.478 264 I N 7.145 127.456 120.570 -0.431 0.000 2.509 264 I HA 0.445 4.615 4.170 0.001 0.000 0.293 264 I C -1.130 174.705 176.117 -0.470 0.000 1.020 264 I CA -0.905 60.133 61.300 -0.437 0.000 1.088 264 I CB 2.036 39.802 38.000 -0.391 0.000 1.267 264 I HN 0.452 nan 8.210 nan 0.000 0.430 265 L N 5.064 126.085 121.223 -0.337 0.000 2.410 265 L HA 0.524 4.865 4.340 0.001 0.000 0.270 265 L C -0.759 175.879 176.870 -0.387 0.000 0.983 265 L CA -0.762 53.830 54.840 -0.413 0.000 0.822 265 L CB 2.218 43.990 42.059 -0.478 0.000 1.285 265 L HN 0.440 nan 8.230 nan 0.000 0.409 266 K N 4.314 124.489 120.400 -0.375 0.000 2.572 266 K HA 0.572 4.893 4.320 0.001 0.000 0.244 266 K C -1.562 174.859 176.600 -0.299 0.000 0.965 266 K CA -0.160 55.972 56.287 -0.258 0.000 0.943 266 K CB 0.772 33.170 32.500 -0.169 0.000 1.154 266 K HN 0.454 nan 8.250 nan 0.000 0.447 267 L N 3.638 124.666 121.223 -0.325 0.000 2.296 267 L HA 0.401 4.742 4.340 0.001 0.000 0.286 267 L C 0.451 177.245 176.870 -0.126 0.000 1.023 267 L CA -0.882 53.781 54.840 -0.295 0.000 0.812 267 L CB 1.585 43.373 42.059 -0.452 0.000 1.223 267 L HN 0.582 nan 8.230 nan 0.000 0.421 268 D N 1.338 121.692 120.400 -0.077 0.000 2.149 268 D HA -0.044 4.596 4.640 0.001 0.000 0.201 268 D C 0.749 177.045 176.300 -0.006 0.000 0.972 268 D CA 1.385 55.366 54.000 -0.031 0.000 0.835 268 D CB 0.346 41.133 40.800 -0.022 0.000 0.966 268 D HN 0.365 nan 8.370 nan 0.000 0.476 269 R N 0.609 121.111 120.500 0.003 0.000 2.507 269 R HA 0.130 4.471 4.340 0.001 0.000 0.298 269 R C 0.620 176.956 176.300 0.060 0.000 1.087 269 R CA -0.404 55.715 56.100 0.032 0.000 0.917 269 R CB 0.580 30.897 30.300 0.028 0.000 1.173 269 R HN -0.231 nan 8.270 nan 0.000 0.472 270 N N 4.450 123.207 118.700 0.095 0.000 2.037 270 N HA -0.124 4.617 4.740 0.001 0.000 0.196 270 N C -1.190 174.441 175.510 0.203 0.000 1.034 270 N CA 1.780 54.937 53.050 0.178 0.000 0.861 270 N CB -0.494 38.176 38.487 0.305 0.000 1.039 270 N HN 0.445 nan 8.380 nan 0.000 0.427 271 P HA -0.073 nan 4.420 nan 0.000 0.216 271 P C 0.729 178.078 177.300 0.081 0.000 1.153 271 P CA 1.477 64.636 63.100 0.097 0.000 0.858 271 P CB -0.095 31.631 31.700 0.043 0.000 0.789 272 D N -1.852 118.593 120.400 0.074 0.000 2.117 272 D HA -0.142 4.499 4.640 0.001 0.000 0.198 272 D C 1.678 178.026 176.300 0.081 0.000 0.982 272 D CA 0.964 54.996 54.000 0.054 0.000 0.828 272 D CB -0.961 39.867 40.800 0.047 0.000 0.967 272 D HN 0.127 nan 8.370 nan 0.000 0.464 273 F N 1.286 121.225 119.950 -0.018 0.000 2.128 273 F HA -0.160 4.368 4.527 0.001 0.000 0.295 273 F C 2.322 178.151 175.800 0.049 0.000 1.100 273 F CA 1.278 59.263 58.000 -0.025 0.000 1.260 273 F CB -0.473 38.452 39.000 -0.126 0.000 1.009 273 F HN -0.149 nan 8.300 nan 0.000 0.476 274 T N 0.635 115.350 114.554 0.267 0.000 2.665 274 T HA -0.260 4.091 4.350 0.001 0.000 0.268 274 T C 2.175 176.902 174.700 0.045 0.000 1.035 274 T CA 1.589 63.835 62.100 0.244 0.000 1.151 274 T CB -0.890 68.154 68.868 0.293 0.000 0.862 274 T HN 0.377 nan 8.240 nan 0.000 0.438 275 A N 1.177 123.994 122.820 -0.005 0.000 1.933 275 A HA -0.095 4.226 4.320 0.001 0.000 0.218 275 A C 2.605 180.093 177.584 -0.159 0.000 1.175 275 A CA 1.948 53.927 52.037 -0.097 0.000 0.628 275 A CB -0.765 18.180 19.000 -0.092 0.000 0.814 275 A HN 0.459 nan 8.150 nan 0.000 0.444 276 S N -0.595 115.000 115.700 -0.175 0.000 2.368 276 S HA -0.122 4.349 4.470 0.001 0.000 0.224 276 S C 2.305 176.776 174.600 -0.214 0.000 1.029 276 S CA 1.343 59.413 58.200 -0.216 0.000 0.988 276 S CB -0.322 62.707 63.200 -0.284 0.000 0.838 276 S HN 0.662 nan 8.310 nan 0.000 0.462 277 S N 1.058 116.618 115.700 -0.232 0.000 2.345 277 S HA -0.153 4.317 4.470 0.001 0.000 0.220 277 S C 2.067 176.766 174.600 0.165 0.000 1.031 277 S CA 1.355 59.523 58.200 -0.053 0.000 0.996 277 S CB -0.402 62.817 63.200 0.032 0.000 0.882 277 S HN 0.551 nan 8.310 nan 0.000 0.445 278 Q N 0.151 120.018 119.800 0.112 0.000 2.096 278 Q HA -0.120 4.220 4.340 0.001 0.000 0.204 278 Q C 2.121 178.215 176.000 0.155 0.000 0.982 278 Q CA 1.860 57.761 55.803 0.163 0.000 0.850 278 Q CB -0.257 28.491 28.738 0.017 0.000 0.901 278 Q HN 0.632 nan 8.270 nan 0.000 0.422 279 I N 0.336 120.838 120.570 -0.114 0.000 2.226 279 I HA -0.292 3.878 4.170 0.001 0.000 0.245 279 I C 2.441 178.636 176.117 0.129 0.000 1.100 279 I CA 0.982 62.237 61.300 -0.075 0.000 1.374 279 I CB -0.543 37.353 38.000 -0.174 0.000 1.057 279 I HN 0.279 nan 8.210 nan 0.000 0.413 280 A N 0.909 123.732 122.820 0.006 0.000 1.883 280 A HA -0.219 4.102 4.320 0.001 0.000 0.217 280 A C 2.032 179.557 177.584 -0.098 0.000 1.186 280 A CA 1.638 53.613 52.037 -0.104 0.000 0.624 280 A CB -1.040 17.797 19.000 -0.271 0.000 0.822 280 A HN 0.350 nan 8.150 nan 0.000 0.444 281 F N 0.416 120.418 119.950 0.087 0.000 2.365 281 F HA 0.044 4.572 4.527 0.002 0.000 0.300 281 F C 2.501 178.377 175.800 0.126 0.000 1.090 281 F CA 0.690 58.743 58.000 0.089 0.000 1.408 281 F CB -0.611 38.446 39.000 0.095 0.000 1.060 281 F HN 0.282 nan 8.300 nan 0.000 0.534 282 G N -0.269 108.766 108.800 0.391 0.000 2.408 282 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 282 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 282 G C 1.803 176.799 174.900 0.161 0.000 1.150 282 G CA 0.582 45.857 45.100 0.291 0.000 0.776 282 G HN 0.274 nan 8.290 nan 0.000 0.542 283 R N 0.540 121.129 120.500 0.149 0.000 2.073 283 R HA 0.057 4.397 4.340 0.001 0.000 0.234 283 R C 2.807 179.149 176.300 0.069 0.000 1.134 283 R CA 1.500 57.654 56.100 0.091 0.000 0.952 283 R CB -0.407 29.918 30.300 0.041 0.000 0.850 283 R HN 0.251 nan 8.270 nan 0.000 0.433 284 A N 0.911 123.747 122.820 0.027 0.000 1.902 284 A HA -0.095 4.225 4.320 0.001 0.000 0.217 284 A C 2.401 179.986 177.584 0.001 0.000 1.181 284 A CA 1.659 53.681 52.037 -0.025 0.000 0.623 284 A CB -0.846 18.140 19.000 -0.024 0.000 0.818 284 A HN 0.560 nan 8.150 nan 0.000 0.443 285 A N -0.794 122.068 122.820 0.070 0.000 1.892 285 A HA -0.256 4.065 4.320 0.001 0.000 0.218 285 A C 2.063 179.674 177.584 0.046 0.000 1.188 285 A CA 2.345 54.416 52.037 0.057 0.000 0.631 285 A CB -0.955 18.100 19.000 0.090 0.000 0.822 285 A HN 0.778 nan 8.150 nan 0.000 0.447 286 H N -0.518 118.541 119.070 -0.018 0.000 2.357 286 H HA -0.010 4.547 4.556 0.001 0.000 0.301 286 H C 2.253 177.566 175.328 -0.025 0.000 1.082 286 H CA 1.961 57.997 56.048 -0.020 0.000 1.342 286 H CB -0.101 29.652 29.762 -0.016 0.000 1.389 286 H HN 0.441 nan 8.280 nan 0.000 0.511 287 R N -0.559 119.904 120.500 -0.061 0.000 2.096 287 R HA -0.108 4.232 4.340 0.001 0.000 0.235 287 R C 2.451 178.665 176.300 -0.144 0.000 1.127 287 R CA 1.744 57.773 56.100 -0.117 0.000 0.968 287 R CB -0.155 30.102 30.300 -0.073 0.000 0.861 287 R HN 0.410 nan 8.270 nan 0.000 0.440 288 M N 0.225 119.742 119.600 -0.139 0.000 2.213 288 M HA -0.163 4.318 4.480 0.001 0.000 0.263 288 M C 2.312 178.543 176.300 -0.116 0.000 1.062 288 M CA 1.474 56.682 55.300 -0.153 0.000 1.105 288 M CB -0.127 32.333 32.600 -0.233 0.000 1.385 288 M HN 0.038 nan 8.290 nan 0.000 0.417 289 K N 0.059 120.387 120.400 -0.121 0.000 2.062 289 K HA -0.147 4.174 4.320 0.001 0.000 0.205 289 K C 2.043 178.568 176.600 -0.125 0.000 1.051 289 K CA 1.023 57.252 56.287 -0.097 0.000 0.941 289 K CB 0.140 32.582 32.500 -0.096 0.000 0.719 289 K HN 0.245 nan 8.250 nan 0.000 0.440 290 Q N 0.601 120.277 119.800 -0.206 0.000 2.181 290 Q HA -0.196 4.145 4.340 0.001 0.000 0.205 290 Q C 1.504 177.453 176.000 -0.085 0.000 0.980 290 Q CA 1.485 57.189 55.803 -0.166 0.000 0.862 290 Q CB -0.093 28.526 28.738 -0.198 0.000 0.905 290 Q HN 0.533 nan 8.270 nan 0.000 0.429 291 Q N -0.797 118.959 119.800 -0.074 0.000 2.365 291 Q HA 0.188 4.528 4.340 0.001 0.000 0.203 291 Q C 0.455 176.440 176.000 -0.025 0.000 0.929 291 Q CA 0.387 56.166 55.803 -0.039 0.000 0.948 291 Q CB 0.486 29.204 28.738 -0.035 0.000 1.043 291 Q HN 0.521 nan 8.270 nan 0.000 0.505 292 G N 0.917 109.702 108.800 -0.026 0.000 2.130 292 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 292 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 292 G C -0.209 174.700 174.900 0.015 0.000 0.999 292 G CA -0.326 44.770 45.100 -0.006 0.000 0.686 292 G HN 0.292 nan 8.290 nan 0.000 0.515 293 Q N -0.099 119.713 119.800 0.019 0.000 2.215 293 Q HA 0.740 5.081 4.340 0.001 0.000 0.256 293 Q C 0.033 176.110 176.000 0.127 0.000 0.972 293 Q CA -0.028 55.827 55.803 0.085 0.000 0.889 293 Q CB 2.016 30.790 28.738 0.059 0.000 1.281 293 Q HN 0.781 nan 8.270 nan 0.000 0.456 294 S N -0.877 114.942 115.700 0.198 0.000 2.550 294 S HA 0.911 5.382 4.470 0.001 0.000 0.270 294 S C -0.350 174.291 174.600 0.067 0.000 1.145 294 S CA -0.231 58.052 58.200 0.139 0.000 0.852 294 S CB 2.007 65.234 63.200 0.044 0.000 1.119 294 S HN 1.108 nan 8.310 nan 0.000 0.465 295 G N 0.147 108.929 108.800 -0.030 0.000 2.384 295 G HA2 0.504 4.465 3.960 0.001 0.000 0.668 295 G HA3 0.504 4.465 3.960 0.001 0.000 0.668 295 G C -0.514 174.153 174.900 -0.388 0.000 1.280 295 G CA -0.294 44.640 45.100 -0.276 0.000 0.992 295 G HN 1.886 nan 8.290 nan 0.000 0.512 296 A N -0.484 122.028 122.820 -0.513 0.000 2.301 296 A HA 0.909 5.229 4.320 0.001 0.000 0.312 296 A C -0.774 176.468 177.584 -0.569 0.000 1.182 296 A CA -0.221 51.594 52.037 -0.369 0.000 0.826 296 A CB 0.368 19.206 19.000 -0.270 0.000 1.134 296 A HN 1.298 nan 8.150 nan 0.000 0.501 297 F N 0.328 120.248 119.950 -0.049 0.000 2.576 297 F HA 0.549 5.077 4.527 0.001 0.000 0.313 297 F C 0.953 176.723 175.800 -0.050 0.000 1.078 297 F CA -0.347 57.630 58.000 -0.037 0.000 0.921 297 F CB 2.451 41.440 39.000 -0.018 0.000 1.232 297 F HN 0.689 nan 8.300 nan 0.000 0.459 298 T N -2.031 112.607 114.554 0.139 0.000 2.849 298 T HA 0.349 4.699 4.350 0.001 0.000 0.276 298 T C 1.200 175.896 174.700 -0.006 0.000 0.971 298 T CA -0.177 61.942 62.100 0.033 0.000 0.949 298 T CB 1.198 70.078 68.868 0.020 0.000 1.093 298 T HN 0.594 nan 8.240 nan 0.000 0.545 299 V N -0.561 119.287 119.914 -0.109 0.000 2.759 299 V HA 0.007 4.128 4.120 0.001 0.000 0.256 299 V C 2.223 178.341 176.094 0.039 0.000 1.080 299 V CA 1.132 63.352 62.300 -0.134 0.000 1.101 299 V CB -1.444 30.244 31.823 -0.224 0.000 0.698 299 V HN 0.778 nan 8.190 nan 0.000 0.477 300 L N 0.212 121.443 121.223 0.013 0.000 2.551 300 L HA 0.047 4.388 4.340 0.001 0.000 0.228 300 L C 2.196 179.075 176.870 0.015 0.000 1.153 300 L CA 1.197 56.033 54.840 -0.007 0.000 0.851 300 L CB -0.618 41.425 42.059 -0.027 0.000 0.959 300 L HN 0.443 nan 8.230 nan 0.000 0.451 301 E N -0.331 119.903 120.200 0.057 0.000 2.498 301 E HA 0.078 4.429 4.350 0.001 0.000 0.203 301 E C 0.083 176.692 176.600 0.015 0.000 1.013 301 E CA -0.137 56.305 56.400 0.070 0.000 0.927 301 E CB 1.071 30.880 29.700 0.182 0.000 1.012 301 E HN 0.211 nan 8.360 nan 0.000 0.482 302 V N -0.440 119.498 119.914 0.040 0.000 2.495 302 V HA 0.730 4.850 4.120 0.001 0.000 0.298 302 V C -0.301 175.817 176.094 0.040 0.000 1.031 302 V CA -0.945 61.358 62.300 0.005 0.000 0.871 302 V CB 1.314 33.165 31.823 0.048 0.000 0.988 302 V HN 0.073 nan 8.190 nan 0.000 0.432 303 A N 6.624 129.445 122.820 0.003 0.000 2.511 303 A HA 0.512 4.833 4.320 0.001 0.000 0.242 303 A C -1.188 176.420 177.584 0.039 0.000 1.069 303 A CA -0.595 51.493 52.037 0.085 0.000 0.763 303 A CB -0.139 18.984 19.000 0.205 0.000 1.001 303 A HN 0.862 nan 8.150 nan 0.000 0.498 304 P HA -0.267 nan 4.420 nan 0.000 0.216 304 P C 1.221 178.548 177.300 0.044 0.000 1.157 304 P CA 2.239 65.397 63.100 0.096 0.000 0.880 304 P CB -0.234 31.558 31.700 0.153 0.000 0.791 305 Y N -0.751 119.553 120.300 0.006 0.000 2.315 305 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 305 Y C 1.790 177.677 175.900 -0.022 0.000 1.154 305 Y CA 0.861 58.956 58.100 -0.008 0.000 1.229 305 Y CB -1.851 36.608 38.460 -0.001 0.000 0.980 305 Y HN -0.119 nan 8.280 nan 0.000 0.540 306 L N 0.303 121.103 121.223 -0.704 0.000 2.265 306 L HA -0.183 4.158 4.340 0.001 0.000 0.215 306 L C 2.317 179.027 176.870 -0.266 0.000 1.117 306 L CA 0.779 55.278 54.840 -0.569 0.000 0.782 306 L CB -0.434 41.311 42.059 -0.524 0.000 0.914 306 L HN 0.386 nan 8.230 nan 0.000 0.441 307 L N -1.535 119.546 121.223 -0.238 0.000 2.240 307 L HA -0.020 4.321 4.340 0.001 0.000 0.211 307 L C 1.514 178.302 176.870 -0.137 0.000 1.106 307 L CA 0.254 54.948 54.840 -0.242 0.000 0.793 307 L CB -0.414 41.423 42.059 -0.370 0.000 0.927 307 L HN 0.135 nan 8.230 nan 0.000 0.446 308 S N 0.622 116.276 115.700 -0.076 0.000 2.565 308 S HA 0.172 4.643 4.470 0.001 0.000 0.276 308 S C -1.220 173.378 174.600 -0.004 0.000 1.326 308 S CA -1.273 56.913 58.200 -0.024 0.000 1.045 308 S CB 1.065 64.277 63.200 0.019 0.000 0.918 308 S HN 0.012 nan 8.310 nan 0.000 0.505 309 P HA 0.074 nan 4.420 nan 0.000 0.236 309 P C -0.260 177.056 177.300 0.026 0.000 1.177 309 P CA 0.441 63.549 63.100 0.013 0.000 0.773 309 P CB 0.184 31.889 31.700 0.008 0.000 0.878 310 E N 1.375 121.593 120.200 0.031 0.000 2.283 310 E HA 0.146 4.496 4.350 0.001 0.000 0.271 310 E C 0.502 177.136 176.600 0.057 0.000 1.031 310 E CA -0.826 55.596 56.400 0.037 0.000 0.868 310 E CB 0.524 30.242 29.700 0.030 0.000 1.094 310 E HN 0.174 nan 8.360 nan 0.000 0.401 311 N N 2.374 121.105 118.700 0.051 0.000 2.482 311 N HA -0.064 4.677 4.740 0.001 0.000 0.260 311 N C 0.735 176.277 175.510 0.054 0.000 1.236 311 N CA -0.279 52.809 53.050 0.063 0.000 0.938 311 N CB 0.985 39.497 38.487 0.042 0.000 1.128 311 N HN 0.414 nan 8.380 nan 0.000 0.448 312 L N 0.900 122.154 121.223 0.052 0.000 2.021 312 L HA -0.248 4.092 4.340 0.001 0.000 0.215 312 L C 1.331 178.174 176.870 -0.045 0.000 1.074 312 L CA 2.061 56.880 54.840 -0.034 0.000 0.760 312 L CB -0.895 41.047 42.059 -0.196 0.000 0.889 312 L HN 0.542 nan 8.230 nan 0.000 0.433 313 D N -0.350 120.030 120.400 -0.034 0.000 2.149 313 D HA -0.185 4.456 4.640 0.001 0.000 0.198 313 D C 1.830 178.121 176.300 -0.015 0.000 0.990 313 D CA 1.481 55.464 54.000 -0.028 0.000 0.839 313 D CB -0.314 40.474 40.800 -0.020 0.000 0.948 313 D HN 0.469 nan 8.370 nan 0.000 0.460 314 D N -0.078 120.320 120.400 -0.002 0.000 2.144 314 D HA -0.049 4.592 4.640 0.001 0.000 0.200 314 D C 2.355 178.657 176.300 0.004 0.000 0.978 314 D CA 0.333 54.336 54.000 0.003 0.000 0.833 314 D CB -0.217 40.590 40.800 0.011 0.000 0.961 314 D HN 0.245 nan 8.370 nan 0.000 0.470 315 L N 0.341 121.568 121.223 0.007 0.000 2.056 315 L HA -0.077 4.263 4.340 0.001 0.000 0.207 315 L C 2.489 179.357 176.870 -0.003 0.000 1.078 315 L CA 0.705 55.552 54.840 0.011 0.000 0.749 315 L CB -0.326 41.751 42.059 0.029 0.000 0.901 315 L HN -0.004 nan 8.230 nan 0.000 0.433 316 I N 0.204 120.763 120.570 -0.018 0.000 2.286 316 I HA -0.234 3.936 4.170 0.001 0.000 0.248 316 I C 2.530 178.637 176.117 -0.016 0.000 1.115 316 I CA 1.156 62.441 61.300 -0.025 0.000 1.392 316 I CB -0.342 37.632 38.000 -0.044 0.000 1.065 316 I HN 0.191 nan 8.210 nan 0.000 0.418 317 A N -0.226 122.586 122.820 -0.013 0.000 2.208 317 A HA -0.018 4.303 4.320 0.001 0.000 0.209 317 A C 2.326 179.907 177.584 -0.005 0.000 1.161 317 A CA 0.638 52.670 52.037 -0.009 0.000 0.782 317 A CB -0.226 18.769 19.000 -0.008 0.000 0.816 317 A HN 0.368 nan 8.150 nan 0.000 0.477 318 R N -1.584 118.915 120.500 -0.002 0.000 2.470 318 R HA 0.058 4.399 4.340 0.001 0.000 0.210 318 R C 0.164 176.466 176.300 0.002 0.000 0.873 318 R CA 0.633 56.734 56.100 0.001 0.000 1.015 318 R CB 0.515 30.817 30.300 0.004 0.000 1.348 318 R HN 0.308 nan 8.270 nan 0.000 0.650 319 D N 0.391 120.793 120.400 0.003 0.000 2.423 319 D HA 0.094 4.735 4.640 0.001 0.000 0.208 319 D C 0.739 177.040 176.300 0.002 0.000 1.068 319 D CA 0.238 54.241 54.000 0.005 0.000 0.860 319 D CB 0.914 41.722 40.800 0.012 0.000 0.992 319 D HN -0.036 nan 8.370 nan 0.000 0.504 320 V N 0.000 119.913 119.914 -0.002 0.000 2.409 320 V HA 0.000 4.121 4.120 0.001 0.000 0.244 320 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 320 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556