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_A 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 T N -0.146 114.424 114.554 0.026 0.000 2.595 2 T HA 0.148 4.498 4.350 -0.000 0.000 0.264 2 T C 0.879 175.587 174.700 0.014 0.000 1.058 2 T CA 1.801 63.919 62.100 0.031 0.000 1.166 2 T CB -0.576 68.325 68.868 0.054 0.000 0.863 2 T HN 2.266 nan 8.240 nan 0.000 0.415 3 N N 0.526 119.223 118.700 -0.005 0.000 3.779 3 N HA -0.097 4.643 4.740 -0.000 0.000 0.279 3 N C -1.157 174.309 175.510 -0.073 0.000 2.052 3 N CA 0.290 53.323 53.050 -0.029 0.000 2.429 3 N CB -1.171 37.312 38.487 -0.006 0.000 0.554 3 N HN 0.643 nan 8.380 nan 0.000 0.551 4 I N 2.658 123.136 120.570 -0.153 0.000 2.598 4 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 4 I C 0.953 177.010 176.117 -0.099 0.000 1.140 4 I CA 0.347 61.491 61.300 -0.261 0.000 1.420 4 I CB 0.351 38.133 38.000 -0.364 0.000 1.387 4 I HN 0.189 nan 8.210 nan 0.000 0.553 5 R N 6.205 126.667 120.500 -0.064 0.000 2.202 5 R HA 0.438 4.778 4.340 -0.000 0.000 0.334 5 R C -0.634 175.678 176.300 0.018 0.000 1.036 5 R CA -0.510 55.595 56.100 0.009 0.000 0.878 5 R CB 1.043 31.365 30.300 0.035 0.000 1.067 5 R HN 0.565 nan 8.270 nan 0.000 0.457 6 V N -0.495 119.457 119.914 0.064 0.000 2.815 6 V HA 0.982 5.102 4.120 -0.000 0.000 0.314 6 V C -0.310 175.878 176.094 0.156 0.000 1.064 6 V CA -1.005 61.342 62.300 0.077 0.000 0.952 6 V CB 1.900 33.856 31.823 0.222 0.000 1.020 6 V HN 0.777 nan 8.190 nan 0.000 0.439 7 A N 3.703 126.617 122.820 0.157 0.000 2.435 7 A HA 0.914 5.234 4.320 -0.000 0.000 0.304 7 A C -0.913 176.845 177.584 0.291 0.000 1.064 7 A CA -0.800 51.394 52.037 0.261 0.000 0.727 7 A CB 1.553 20.789 19.000 0.394 0.000 1.284 7 A HN 0.930 nan 8.150 nan 0.000 0.415 8 I N 1.675 122.429 120.570 0.307 0.000 2.378 8 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 8 I C -0.777 175.481 176.117 0.236 0.000 0.992 8 I CA -0.866 60.605 61.300 0.285 0.000 1.154 8 I CB 1.882 40.033 38.000 0.252 0.000 1.315 8 I HN 0.292 nan 8.210 nan 0.000 0.448 9 V N 5.226 125.215 119.914 0.125 0.000 2.370 9 V HA 0.793 4.913 4.120 -0.000 0.000 0.283 9 V C 0.411 176.547 176.094 0.070 0.000 1.023 9 V CA -0.467 61.857 62.300 0.039 0.000 0.857 9 V CB 0.920 32.545 31.823 -0.330 0.000 0.985 9 V HN 1.063 nan 8.190 nan 0.000 0.443 10 G N 3.748 112.625 108.800 0.129 0.000 3.190 10 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 10 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 10 G C -1.095 173.928 174.900 0.205 0.000 1.033 10 G CA -0.522 44.662 45.100 0.140 0.000 0.797 10 G HN 1.055 nan 8.290 nan 0.000 0.567 11 Y N 3.417 123.739 120.300 0.037 0.000 2.602 11 Y HA 0.539 5.089 4.550 0.000 0.000 0.373 11 Y C 1.141 177.054 175.900 0.022 0.000 0.960 11 Y CA 0.232 58.346 58.100 0.024 0.000 1.281 11 Y CB 0.052 38.518 38.460 0.009 0.000 1.308 11 Y HN 0.863 nan 8.280 nan 0.000 0.595 12 G N 0.798 109.544 108.800 -0.090 0.000 2.829 12 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.173 12 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.173 12 G C 0.793 175.567 174.900 -0.211 0.000 1.476 12 G CA -0.267 44.763 45.100 -0.117 0.000 1.072 12 G HN 0.333 nan 8.290 nan 0.000 0.577 13 N N -0.603 118.030 118.700 -0.112 0.000 2.106 13 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 13 N C 2.177 177.631 175.510 -0.093 0.000 1.029 13 N CA 0.739 53.729 53.050 -0.099 0.000 0.848 13 N CB -0.387 38.081 38.487 -0.031 0.000 1.007 13 N HN 0.232 nan 8.380 nan 0.000 0.423 14 L N 1.319 122.511 121.223 -0.052 0.000 1.994 14 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 14 L C 2.163 178.997 176.870 -0.061 0.000 1.071 14 L CA 1.898 56.720 54.840 -0.029 0.000 0.745 14 L CB -1.237 40.826 42.059 0.007 0.000 0.892 14 L HN 0.142 nan 8.230 nan 0.000 0.431 15 G N -0.898 107.858 108.800 -0.073 0.000 2.440 15 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 15 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 15 G C 1.792 176.613 174.900 -0.131 0.000 1.154 15 G CA 0.801 45.875 45.100 -0.043 0.000 0.767 15 G HN 0.384 nan 8.290 nan 0.000 0.552 16 R N 0.157 120.445 120.500 -0.355 0.000 2.096 16 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 16 R C 2.973 179.201 176.300 -0.120 0.000 1.127 16 R CA 1.323 57.225 56.100 -0.329 0.000 0.968 16 R CB -0.265 29.805 30.300 -0.382 0.000 0.861 16 R HN 0.330 nan 8.270 nan 0.000 0.440 17 S N 0.256 115.894 115.700 -0.102 0.000 2.368 17 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 17 S C 1.959 176.511 174.600 -0.080 0.000 1.029 17 S CA 1.221 59.381 58.200 -0.067 0.000 0.988 17 S CB -0.122 63.051 63.200 -0.044 0.000 0.838 17 S HN 0.283 nan 8.310 nan 0.000 0.462 18 V N 1.635 121.484 119.914 -0.108 0.000 2.515 18 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 18 V C 2.089 178.111 176.094 -0.121 0.000 1.058 18 V CA 2.182 64.368 62.300 -0.189 0.000 1.064 18 V CB -0.437 31.188 31.823 -0.330 0.000 0.675 18 V HN 0.556 nan 8.190 nan 0.000 0.461 19 E N 1.217 121.401 120.200 -0.027 0.000 2.017 19 E HA -0.316 4.034 4.350 -0.000 0.000 0.193 19 E C 2.256 178.861 176.600 0.007 0.000 0.997 19 E CA 1.997 58.417 56.400 0.034 0.000 0.804 19 E CB -0.307 29.477 29.700 0.139 0.000 0.757 19 E HN 0.853 nan 8.360 nan 0.000 0.448 20 K N -0.140 120.259 120.400 -0.001 0.000 2.211 20 K HA -0.124 4.196 4.320 -0.000 0.000 0.203 20 K C 1.972 178.559 176.600 -0.022 0.000 1.050 20 K CA 0.922 57.206 56.287 -0.006 0.000 0.945 20 K CB -0.031 32.464 32.500 -0.007 0.000 0.732 20 K HN 0.113 nan 8.250 nan 0.000 0.451 21 L N 1.607 122.804 121.223 -0.045 0.000 2.240 21 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 21 L C 2.092 178.929 176.870 -0.054 0.000 1.106 21 L CA 1.049 55.855 54.840 -0.056 0.000 0.793 21 L CB -0.372 41.635 42.059 -0.087 0.000 0.927 21 L HN 0.229 nan 8.230 nan 0.000 0.446 22 I N -0.547 119.990 120.570 -0.055 0.000 2.361 22 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 22 I C 2.432 178.546 176.117 -0.004 0.000 1.133 22 I CA 1.021 62.306 61.300 -0.025 0.000 1.413 22 I CB -0.369 37.633 38.000 0.002 0.000 1.073 22 I HN 0.211 nan 8.210 nan 0.000 0.424 23 A N 0.480 123.296 122.820 -0.005 0.000 2.019 23 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 23 A C 2.186 179.768 177.584 -0.003 0.000 1.164 23 A CA 1.467 53.503 52.037 -0.001 0.000 0.644 23 A CB -0.345 18.655 19.000 -0.001 0.000 0.805 23 A HN 0.353 nan 8.150 nan 0.000 0.449 24 K N -0.427 119.967 120.400 -0.010 0.000 2.404 24 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 24 K C -0.193 176.402 176.600 -0.009 0.000 1.023 24 K CA -0.005 56.276 56.287 -0.010 0.000 1.094 24 K CB 0.220 32.711 32.500 -0.014 0.000 0.841 24 K HN 0.380 nan 8.250 nan 0.000 0.523 25 Q N 0.809 120.606 119.800 -0.006 0.000 2.267 25 Q HA 0.096 4.436 4.340 -0.000 0.000 0.255 25 Q C -1.713 174.289 176.000 0.004 0.000 0.923 25 Q CA -1.995 53.808 55.803 -0.001 0.000 0.925 25 Q CB 0.993 29.735 28.738 0.007 0.000 1.195 25 Q HN 0.032 nan 8.270 nan 0.000 0.417 26 P HA -0.062 nan 4.420 nan 0.000 0.229 26 P C -0.172 177.132 177.300 0.006 0.000 1.160 26 P CA 0.824 63.927 63.100 0.005 0.000 0.777 26 P CB 0.581 32.284 31.700 0.005 0.000 0.814 27 D N -1.620 118.783 120.400 0.005 0.000 2.599 27 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 27 D C 0.172 176.467 176.300 -0.007 0.000 1.313 27 D CA -0.162 53.838 54.000 -0.001 0.000 0.815 27 D CB -0.404 40.393 40.800 -0.004 0.000 1.077 27 D HN 0.132 nan 8.370 nan 0.000 0.492 28 M N 0.377 119.983 119.600 0.010 0.000 2.393 28 M HA 0.357 4.837 4.480 -0.000 0.000 0.299 28 M C -1.504 174.816 176.300 0.033 0.000 1.103 28 M CA -0.622 54.692 55.300 0.024 0.000 0.910 28 M CB 2.706 35.345 32.600 0.065 0.000 1.659 28 M HN -0.265 nan 8.290 nan 0.000 0.445 29 D N 3.213 123.635 120.400 0.037 0.000 2.391 29 D HA 0.358 4.998 4.640 -0.000 0.000 0.245 29 D C -1.059 175.281 176.300 0.067 0.000 1.069 29 D CA -0.297 53.729 54.000 0.042 0.000 0.831 29 D CB 2.477 43.296 40.800 0.033 0.000 1.204 29 D HN 0.511 nan 8.370 nan 0.000 0.503 30 L N 3.345 124.609 121.223 0.067 0.000 2.325 30 L HA 0.062 4.402 4.340 -0.000 0.000 0.284 30 L C 1.586 178.499 176.870 0.071 0.000 1.089 30 L CA -0.318 54.573 54.840 0.085 0.000 0.836 30 L CB 1.079 43.177 42.059 0.065 0.000 1.184 30 L HN 0.289 nan 8.230 nan 0.000 0.444 31 V N 1.925 121.898 119.914 0.098 0.000 2.878 31 V HA 0.475 4.595 4.120 -0.000 0.000 0.250 31 V C 0.768 176.927 176.094 0.108 0.000 1.075 31 V CA 0.925 63.291 62.300 0.110 0.000 1.096 31 V CB -0.277 31.630 31.823 0.139 0.000 0.724 31 V HN 0.870 nan 8.190 nan 0.000 0.467 32 G N -0.629 108.208 108.800 0.062 0.000 2.313 32 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 32 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 32 G C -1.747 173.075 174.900 -0.130 0.000 1.356 32 G CA -0.655 44.378 45.100 -0.112 0.000 0.833 32 G HN 0.241 nan 8.290 nan 0.000 0.552 33 I N 0.292 120.660 120.570 -0.337 0.000 2.389 33 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 33 I C -0.934 175.020 176.117 -0.271 0.000 0.999 33 I CA -0.556 60.623 61.300 -0.202 0.000 1.129 33 I CB 1.696 39.523 38.000 -0.289 0.000 1.288 33 I HN 0.267 nan 8.210 nan 0.000 0.444 34 F N 4.866 124.833 119.950 0.027 0.000 2.350 34 F HA 0.368 4.895 4.527 0.000 0.000 0.365 34 F C 0.726 176.553 175.800 0.045 0.000 1.122 34 F CA 0.041 58.080 58.000 0.065 0.000 1.139 34 F CB 1.219 40.254 39.000 0.059 0.000 1.220 34 F HN 0.343 nan 8.300 nan 0.000 0.499 35 S N 2.539 118.323 115.700 0.140 0.000 2.599 35 S HA 0.515 4.985 4.470 -0.000 0.000 0.294 35 S C 0.959 175.631 174.600 0.119 0.000 1.094 35 S CA -0.734 57.533 58.200 0.113 0.000 0.931 35 S CB 1.424 64.642 63.200 0.030 0.000 1.093 35 S HN 0.724 nan 8.310 nan 0.000 0.488 36 R N 0.504 121.072 120.500 0.114 0.000 2.200 36 R HA 0.206 4.546 4.340 -0.000 0.000 0.208 36 R C 0.221 176.564 176.300 0.071 0.000 1.033 36 R CA 0.528 56.689 56.100 0.101 0.000 1.000 36 R CB 0.157 30.518 30.300 0.101 0.000 0.906 36 R HN 0.413 nan 8.270 nan 0.000 0.462 37 R N -0.154 120.381 120.500 0.059 0.000 2.368 37 R HA 0.295 4.635 4.340 -0.000 0.000 0.302 37 R C 0.583 176.888 176.300 0.008 0.000 1.002 37 R CA -0.159 55.963 56.100 0.037 0.000 0.929 37 R CB 1.405 31.732 30.300 0.045 0.000 1.073 37 R HN 0.043 nan 8.270 nan 0.000 0.464 38 A N 2.236 125.057 122.820 0.002 0.000 1.872 38 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 38 A C 0.669 178.223 177.584 -0.050 0.000 1.187 38 A CA 1.073 53.098 52.037 -0.020 0.000 0.614 38 A CB 0.183 19.179 19.000 -0.007 0.000 0.826 38 A HN 0.597 nan 8.150 nan 0.000 0.442 39 T N 1.548 116.080 114.554 -0.036 0.000 2.801 39 T HA 0.558 4.908 4.350 -0.000 0.000 0.306 39 T C -0.929 173.744 174.700 -0.045 0.000 1.020 39 T CA -0.285 61.786 62.100 -0.048 0.000 0.948 39 T CB 0.748 69.600 68.868 -0.028 0.000 0.962 39 T HN 0.022 nan 8.240 nan 0.000 0.465 40 L N 2.581 123.748 121.223 -0.093 0.000 2.334 40 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 40 L C 0.641 177.473 176.870 -0.063 0.000 1.020 40 L CA -0.846 53.940 54.840 -0.090 0.000 0.812 40 L CB 1.302 43.191 42.059 -0.285 0.000 1.264 40 L HN 0.524 nan 8.230 nan 0.000 0.439 41 D N 0.678 121.093 120.400 0.026 0.000 2.688 41 D HA 0.233 4.873 4.640 -0.000 0.000 0.228 41 D C -0.455 175.865 176.300 0.032 0.000 1.116 41 D CA 0.404 54.426 54.000 0.037 0.000 1.023 41 D CB 0.034 40.880 40.800 0.076 0.000 1.100 41 D HN 0.496 nan 8.370 nan 0.000 0.487 42 T N 0.140 114.661 114.554 -0.055 0.000 2.840 42 T HA 0.188 4.538 4.350 -0.000 0.000 0.317 42 T C 0.454 175.091 174.700 -0.105 0.000 1.401 42 T CA -0.695 61.361 62.100 -0.073 0.000 1.028 42 T CB 1.273 70.041 68.868 -0.166 0.000 1.317 42 T HN -0.119 nan 8.240 nan 0.000 0.495 43 K N 1.262 121.614 120.400 -0.080 0.000 2.262 43 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 43 K C 0.818 177.346 176.600 -0.120 0.000 1.049 43 K CA 0.496 56.733 56.287 -0.084 0.000 0.979 43 K CB -0.214 32.255 32.500 -0.051 0.000 0.773 43 K HN 0.641 nan 8.250 nan 0.000 0.474 44 T N 3.897 118.368 114.554 -0.138 0.000 2.940 44 T HA 0.077 4.427 4.350 -0.000 0.000 0.309 44 T C -2.454 172.076 174.700 -0.284 0.000 1.056 44 T CA -0.837 61.158 62.100 -0.174 0.000 1.137 44 T CB 0.715 69.490 68.868 -0.155 0.000 0.976 44 T HN -0.040 nan 8.240 nan 0.000 0.547 45 P HA 0.206 nan 4.420 nan 0.000 0.265 45 P C -0.958 175.827 177.300 -0.858 0.000 1.193 45 P CA -0.208 62.547 63.100 -0.574 0.000 0.765 45 P CB 0.447 31.791 31.700 -0.592 0.000 0.823 46 V N 4.670 124.073 119.914 -0.852 0.000 2.513 46 V HA 0.515 4.635 4.120 -0.000 0.000 0.299 46 V C -0.297 175.269 176.094 -0.880 0.000 1.035 46 V CA -0.224 61.623 62.300 -0.756 0.000 0.889 46 V CB 0.909 32.476 31.823 -0.426 0.000 0.988 46 V HN 0.345 nan 8.190 nan 0.000 0.440 47 F N 0.949 120.666 119.950 -0.389 0.000 2.588 47 F HA 0.458 4.985 4.527 -0.000 0.000 0.314 47 F C 0.099 175.827 175.800 -0.120 0.000 1.069 47 F CA -1.316 56.483 58.000 -0.335 0.000 0.931 47 F CB 1.198 39.762 39.000 -0.726 0.000 1.260 47 F HN 0.427 nan 8.300 nan 0.000 0.465 48 D N 0.972 121.509 120.400 0.230 0.000 2.424 48 D HA 0.099 4.739 4.640 -0.000 0.000 0.244 48 D C 1.251 177.761 176.300 0.349 0.000 1.134 48 D CA 0.098 54.228 54.000 0.215 0.000 0.881 48 D CB 1.586 42.488 40.800 0.169 0.000 1.191 48 D HN 0.400 nan 8.370 nan 0.000 0.445 49 V N 2.465 122.573 119.914 0.323 0.000 2.867 49 V HA -0.116 4.004 4.120 -0.000 0.000 0.260 49 V C 1.891 178.158 176.094 0.288 0.000 1.099 49 V CA 1.637 64.172 62.300 0.391 0.000 1.122 49 V CB -1.141 30.892 31.823 0.348 0.000 0.708 49 V HN 0.544 nan 8.190 nan 0.000 0.490 50 A N -0.127 122.813 122.820 0.201 0.000 2.167 50 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 50 A C 1.592 179.225 177.584 0.082 0.000 1.151 50 A CA 1.189 53.294 52.037 0.113 0.000 0.735 50 A CB -0.394 18.657 19.000 0.085 0.000 0.802 50 A HN 0.551 nan 8.150 nan 0.000 0.467 51 D N -0.235 120.263 120.400 0.163 0.000 2.395 51 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 51 D C 1.499 177.893 176.300 0.157 0.000 1.146 51 D CA 0.096 54.181 54.000 0.141 0.000 0.830 51 D CB 0.526 41.445 40.800 0.199 0.000 0.958 51 D HN 0.195 nan 8.370 nan 0.000 0.501 52 V N 1.308 121.197 119.914 -0.042 0.000 2.407 52 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 52 V C 2.028 177.757 176.094 -0.608 0.000 1.055 52 V CA 2.186 64.238 62.300 -0.413 0.000 1.049 52 V CB -0.659 30.850 31.823 -0.523 0.000 0.662 52 V HN 0.294 nan 8.190 nan 0.000 0.455 53 D N 1.436 121.336 120.400 -0.833 0.000 2.218 53 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 53 D C 1.910 178.007 176.300 -0.338 0.000 0.976 53 D CA 1.525 55.026 54.000 -0.832 0.000 0.853 53 D CB -0.329 40.156 40.800 -0.526 0.000 0.939 53 D HN 0.433 nan 8.370 nan 0.000 0.481 54 K N 0.410 120.665 120.400 -0.241 0.000 2.365 54 K HA -0.043 4.277 4.320 -0.000 0.000 0.199 54 K C 1.651 178.019 176.600 -0.387 0.000 1.045 54 K CA 1.118 57.245 56.287 -0.267 0.000 0.962 54 K CB -0.931 31.402 32.500 -0.278 0.000 0.759 54 K HN 0.542 nan 8.250 nan 0.000 0.469 55 H N -1.489 117.492 119.070 -0.148 0.000 2.672 55 H HA 0.379 4.935 4.556 -0.000 0.000 0.277 55 H C 2.193 177.486 175.328 -0.059 0.000 1.074 55 H CA 0.429 56.422 56.048 -0.091 0.000 1.173 55 H CB 0.643 30.403 29.762 -0.004 0.000 1.558 55 H HN 0.474 nan 8.280 nan 0.000 0.539 56 A N 1.038 123.847 122.820 -0.017 0.000 2.042 56 A HA -0.204 4.116 4.320 -0.000 0.000 0.222 56 A C 1.694 179.319 177.584 0.068 0.000 1.167 56 A CA 1.923 53.983 52.037 0.038 0.000 0.649 56 A CB -0.118 18.932 19.000 0.084 0.000 0.809 56 A HN 0.281 nan 8.150 nan 0.000 0.457 57 D N -0.680 119.745 120.400 0.043 0.000 2.354 57 D HA -0.010 4.630 4.640 -0.000 0.000 0.209 57 D C 0.371 176.705 176.300 0.057 0.000 1.015 57 D CA 0.518 54.545 54.000 0.044 0.000 0.867 57 D CB -0.110 40.702 40.800 0.021 0.000 0.933 57 D HN 0.432 nan 8.370 nan 0.000 0.520 58 D N 0.377 120.823 120.400 0.077 0.000 2.350 58 D HA 0.024 4.664 4.640 -0.000 0.000 0.213 58 D C 0.583 176.945 176.300 0.103 0.000 1.031 58 D CA 0.279 54.336 54.000 0.095 0.000 0.861 58 D CB 1.219 42.101 40.800 0.137 0.000 0.926 58 D HN 0.034 nan 8.370 nan 0.000 0.520 59 V N 1.355 121.330 119.914 0.103 0.000 2.628 59 V HA 0.197 4.317 4.120 -0.000 0.000 0.306 59 V C 0.506 176.644 176.094 0.073 0.000 1.045 59 V CA -0.668 61.686 62.300 0.090 0.000 0.905 59 V CB 2.707 34.591 31.823 0.101 0.000 0.997 59 V HN -0.213 nan 8.190 nan 0.000 0.436 60 D N 1.537 121.971 120.400 0.057 0.000 2.369 60 D HA 0.116 4.756 4.640 -0.000 0.000 0.231 60 D C 0.348 176.679 176.300 0.051 0.000 0.967 60 D CA 1.198 55.253 54.000 0.091 0.000 0.905 60 D CB 1.314 42.174 40.800 0.101 0.000 1.044 60 D HN 0.400 nan 8.370 nan 0.000 0.487 61 V N 1.118 121.002 119.914 -0.049 0.000 2.760 61 V HA 0.372 4.492 4.120 -0.000 0.000 0.309 61 V C -1.840 174.075 176.094 -0.297 0.000 1.077 61 V CA -0.832 61.367 62.300 -0.170 0.000 0.910 61 V CB 2.296 33.975 31.823 -0.239 0.000 1.008 61 V HN -0.142 nan 8.190 nan 0.000 0.424 62 L N 6.351 127.420 121.223 -0.258 0.000 2.272 62 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 62 L C -0.613 176.081 176.870 -0.294 0.000 1.032 62 L CA -0.009 54.691 54.840 -0.233 0.000 0.810 62 L CB 1.151 43.108 42.059 -0.170 0.000 1.205 62 L HN 0.674 nan 8.230 nan 0.000 0.422 63 F N 4.261 124.218 119.950 0.012 0.000 2.413 63 F HA 0.282 4.809 4.527 -0.000 0.000 0.359 63 F C 0.619 176.405 175.800 -0.024 0.000 1.122 63 F CA -0.366 57.644 58.000 0.016 0.000 1.160 63 F CB 0.401 39.424 39.000 0.039 0.000 1.146 63 F HN 0.187 nan 8.300 nan 0.000 0.514 64 L N 4.299 125.587 121.223 0.107 0.000 2.315 64 L HA 0.200 4.540 4.340 -0.000 0.000 0.283 64 L C -0.051 176.863 176.870 0.074 0.000 1.089 64 L CA -0.174 54.676 54.840 0.017 0.000 0.833 64 L CB 0.472 42.531 42.059 -0.001 0.000 1.170 64 L HN 0.752 nan 8.230 nan 0.000 0.442 65 C N 3.532 122.868 119.300 0.060 0.000 2.969 65 C HA 0.234 4.694 4.460 -0.000 0.000 0.260 65 C C 0.876 175.901 174.990 0.058 0.000 1.618 65 C CA -0.842 58.217 59.018 0.068 0.000 1.774 65 C CB -0.692 27.094 27.740 0.076 0.000 3.063 65 C HN 0.729 nan 8.230 nan 0.000 0.506 66 M N 0.681 120.315 119.600 0.057 0.000 2.012 66 M HA 0.515 4.995 4.480 -0.000 0.000 0.248 66 M C 0.584 176.920 176.300 0.060 0.000 1.238 66 M CA 0.228 55.568 55.300 0.066 0.000 0.980 66 M CB -0.712 31.938 32.600 0.083 0.000 1.346 66 M HN 0.208 nan 8.290 nan 0.000 0.511 67 G N 0.323 109.160 108.800 0.060 0.000 2.406 67 G HA2 0.298 4.258 3.960 -0.000 0.000 0.251 67 G HA3 0.298 4.258 3.960 -0.000 0.000 0.251 67 G C 0.423 175.365 174.900 0.069 0.000 1.271 67 G CA -0.461 44.673 45.100 0.056 0.000 0.859 67 G HN 0.814 nan 8.290 nan 0.000 0.540 68 S N 1.803 117.553 115.700 0.083 0.000 2.368 68 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 68 S C 2.875 177.572 174.600 0.163 0.000 1.029 68 S CA 1.146 59.447 58.200 0.167 0.000 0.988 68 S CB -0.323 62.945 63.200 0.113 0.000 0.838 68 S HN 0.889 nan 8.310 nan 0.000 0.462 69 A N 0.534 123.403 122.820 0.081 0.000 1.873 69 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 69 A C 2.306 179.931 177.584 0.068 0.000 1.269 69 A CA 2.890 54.964 52.037 0.061 0.000 0.671 69 A CB -1.232 17.790 19.000 0.037 0.000 0.842 69 A HN 0.517 nan 8.150 nan 0.000 0.460 70 T N -3.691 110.895 114.554 0.053 0.000 3.010 70 T HA 0.087 4.437 4.350 -0.000 0.000 0.252 70 T C 1.287 176.004 174.700 0.028 0.000 0.963 70 T CA 0.798 62.921 62.100 0.038 0.000 0.952 70 T CB -0.230 68.657 68.868 0.033 0.000 1.182 70 T HN 0.330 nan 8.240 nan 0.000 0.495 71 D N 2.036 122.460 120.400 0.039 0.000 2.078 71 D HA -0.051 4.589 4.640 -0.000 0.000 0.193 71 D C 2.169 178.484 176.300 0.025 0.000 0.990 71 D CA 0.980 55.009 54.000 0.049 0.000 0.827 71 D CB -0.223 40.621 40.800 0.072 0.000 0.975 71 D HN 0.324 nan 8.370 nan 0.000 0.451 72 I N 1.213 121.767 120.570 -0.026 0.000 2.118 72 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 72 I C -0.559 175.426 176.117 -0.221 0.000 1.070 72 I CA 1.451 62.660 61.300 -0.150 0.000 1.327 72 I CB -2.370 35.423 38.000 -0.346 0.000 1.034 72 I HN -0.008 nan 8.210 nan 0.000 0.405 73 P HA -0.181 nan 4.420 nan 0.000 0.216 73 P C 1.402 178.667 177.300 -0.059 0.000 1.150 73 P CA 1.663 64.659 63.100 -0.173 0.000 0.837 73 P CB -0.049 31.595 31.700 -0.094 0.000 0.786 74 E N -1.038 119.141 120.200 -0.036 0.000 2.251 74 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 74 E C 1.826 178.408 176.600 -0.031 0.000 0.964 74 E CA 0.345 56.730 56.400 -0.025 0.000 0.868 74 E CB -0.592 29.100 29.700 -0.014 0.000 0.828 74 E HN 0.243 nan 8.360 nan 0.000 0.481 75 Q N 0.912 120.716 119.800 0.006 0.000 2.226 75 Q HA 0.173 4.513 4.340 -0.000 0.000 0.199 75 Q C 2.365 178.399 176.000 0.057 0.000 0.945 75 Q CA 0.772 56.579 55.803 0.006 0.000 0.861 75 Q CB -0.025 28.819 28.738 0.178 0.000 0.953 75 Q HN 0.332 nan 8.270 nan 0.000 0.490 76 A N 2.210 125.134 122.820 0.173 0.000 1.915 76 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 76 A C -0.417 177.238 177.584 0.118 0.000 1.198 76 A CA 1.874 54.053 52.037 0.237 0.000 0.647 76 A CB -1.694 17.418 19.000 0.185 0.000 0.825 76 A HN 0.234 nan 8.150 nan 0.000 0.456 77 P HA -0.173 nan 4.420 nan 0.000 0.216 77 P C 1.574 178.792 177.300 -0.137 0.000 1.150 77 P CA 1.669 64.722 63.100 -0.077 0.000 0.837 77 P CB -0.055 31.590 31.700 -0.091 0.000 0.786 78 K N -0.872 119.406 120.400 -0.203 0.000 2.097 78 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 78 K C 1.670 178.056 176.600 -0.356 0.000 1.049 78 K CA 1.369 57.460 56.287 -0.327 0.000 0.933 78 K CB -0.462 31.792 32.500 -0.410 0.000 0.717 78 K HN 0.023 nan 8.250 nan 0.000 0.442 79 F N 0.895 120.819 119.950 -0.043 0.000 2.325 79 F HA 0.030 4.557 4.527 -0.000 0.000 0.299 79 F C 2.315 178.061 175.800 -0.090 0.000 1.090 79 F CA 0.820 58.834 58.000 0.023 0.000 1.392 79 F CB -0.514 38.507 39.000 0.036 0.000 1.053 79 F HN 0.080 nan 8.300 nan 0.000 0.521 80 A N 0.279 123.110 122.820 0.019 0.000 2.178 80 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 80 A C 2.152 179.642 177.584 -0.158 0.000 1.157 80 A CA 1.408 53.413 52.037 -0.053 0.000 0.689 80 A CB -0.898 18.059 19.000 -0.071 0.000 0.787 80 A HN 0.610 nan 8.150 nan 0.000 0.465 81 Q N -2.190 117.395 119.800 -0.358 0.000 2.398 81 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 81 Q C 0.972 176.682 176.000 -0.484 0.000 0.932 81 Q CA 0.722 56.236 55.803 -0.481 0.000 0.916 81 Q CB -0.240 28.103 28.738 -0.659 0.000 1.024 81 Q HN 0.510 nan 8.270 nan 0.000 0.504 82 F N 1.050 120.997 119.950 -0.004 0.000 2.582 82 F HA 0.517 5.044 4.527 0.000 0.000 0.290 82 F C 1.014 176.810 175.800 -0.006 0.000 1.115 82 F CA 0.159 58.155 58.000 -0.006 0.000 1.445 82 F CB 0.526 39.522 39.000 -0.008 0.000 1.126 82 F HN 0.211 nan 8.300 nan 0.000 0.574 83 A N -1.703 121.193 122.820 0.127 0.000 2.483 83 A HA 0.501 4.821 4.320 -0.000 0.000 0.294 83 A C -1.229 176.374 177.584 0.032 0.000 1.077 83 A CA -1.073 51.008 52.037 0.072 0.000 0.633 83 A CB -0.120 18.922 19.000 0.071 0.000 1.318 83 A HN -0.055 nan 8.150 nan 0.000 0.455 84 C N 1.687 120.998 119.300 0.019 0.000 2.657 84 C HA 0.590 5.050 4.460 -0.000 0.000 0.420 84 C C 1.125 176.099 174.990 -0.027 0.000 1.323 84 C CA 0.770 59.792 59.018 0.007 0.000 1.894 84 C CB -0.512 27.241 27.740 0.021 0.000 2.681 84 C HN 0.956 nan 8.230 nan 0.000 0.613 85 T N -0.011 114.536 114.554 -0.012 0.000 2.907 85 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 85 T C -1.067 173.638 174.700 0.008 0.000 1.043 85 T CA -0.651 61.435 62.100 -0.023 0.000 1.003 85 T CB 1.387 70.266 68.868 0.019 0.000 1.084 85 T HN 0.450 nan 8.240 nan 0.000 0.483 86 V N 2.292 122.220 119.914 0.023 0.000 2.612 86 V HA 0.604 4.724 4.120 -0.000 0.000 0.301 86 V C -1.173 175.004 176.094 0.138 0.000 1.059 86 V CA -0.952 61.412 62.300 0.107 0.000 0.886 86 V CB 1.386 33.328 31.823 0.198 0.000 1.007 86 V HN 1.210 nan 8.190 nan 0.000 0.426 87 D N 1.673 122.145 120.400 0.120 0.000 2.423 87 D HA 0.586 5.226 4.640 -0.000 0.000 0.235 87 D C 0.481 176.835 176.300 0.091 0.000 1.011 87 D CA -0.253 53.817 54.000 0.117 0.000 0.963 87 D CB 2.171 43.046 40.800 0.125 0.000 1.349 87 D HN 0.501 nan 8.370 nan 0.000 0.508 88 T N -2.557 112.041 114.554 0.075 0.000 3.215 88 T HA 0.115 4.465 4.350 -0.000 0.000 0.271 88 T C 0.043 174.743 174.700 -0.000 0.000 1.012 88 T CA -0.635 61.477 62.100 0.020 0.000 0.899 88 T CB -0.947 67.927 68.868 0.010 0.000 1.089 88 T HN 0.386 nan 8.240 nan 0.000 0.552 89 Y N 4.493 124.718 120.300 -0.126 0.000 2.910 89 Y HA 0.033 4.583 4.550 -0.000 0.000 0.358 89 Y C 0.555 176.311 175.900 -0.241 0.000 1.293 89 Y CA -0.220 57.759 58.100 -0.202 0.000 1.630 89 Y CB 0.159 38.428 38.460 -0.318 0.000 1.178 89 Y HN 0.441 nan 8.280 nan 0.000 0.550 90 D N 1.979 122.049 120.400 -0.551 0.000 2.402 90 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 90 D C -0.150 175.701 176.300 -0.748 0.000 1.128 90 D CA -0.103 53.517 54.000 -0.633 0.000 0.833 90 D CB -0.465 40.083 40.800 -0.419 0.000 0.971 90 D HN 0.331 nan 8.370 nan 0.000 0.503 91 N N 1.272 119.349 118.700 -1.039 0.000 2.739 91 N HA -0.036 4.704 4.740 -0.000 0.000 0.266 91 N C 0.864 176.103 175.510 -0.452 0.000 1.168 91 N CA -0.023 52.630 53.050 -0.661 0.000 1.055 91 N CB -0.197 37.897 38.487 -0.655 0.000 1.393 91 N HN 0.193 nan 8.380 nan 0.000 0.514 92 H N 2.066 120.982 119.070 -0.257 0.000 2.325 92 H HA -0.176 4.380 4.556 0.000 0.000 0.293 92 H C 0.975 176.254 175.328 -0.082 0.000 1.106 92 H CA 1.604 57.570 56.048 -0.138 0.000 1.247 92 H CB 0.337 30.047 29.762 -0.086 0.000 1.359 92 H HN 0.533 nan 8.280 nan 0.000 0.488 93 R N 0.330 120.858 120.500 0.047 0.000 2.328 93 R HA -0.083 4.257 4.340 -0.000 0.000 0.207 93 R C 0.945 177.263 176.300 0.030 0.000 1.056 93 R CA 0.952 57.070 56.100 0.030 0.000 1.016 93 R CB 0.071 30.379 30.300 0.014 0.000 0.872 93 R HN 0.298 nan 8.270 nan 0.000 0.471 94 D N -0.124 120.289 120.400 0.020 0.000 2.433 94 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 94 D C 1.513 177.925 176.300 0.186 0.000 1.114 94 D CA -0.061 54.001 54.000 0.104 0.000 0.837 94 D CB 0.350 41.248 40.800 0.163 0.000 0.984 94 D HN 0.022 nan 8.370 nan 0.000 0.505 95 I N 1.326 121.967 120.570 0.118 0.000 2.163 95 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 95 I C -0.622 175.578 176.117 0.139 0.000 1.085 95 I CA 1.200 62.598 61.300 0.164 0.000 1.347 95 I CB -1.202 36.835 38.000 0.062 0.000 1.044 95 I HN 0.052 nan 8.210 nan 0.000 0.408 96 P HA -0.172 nan 4.420 nan 0.000 0.216 96 P C 1.616 178.941 177.300 0.043 0.000 1.150 96 P CA 1.335 64.463 63.100 0.046 0.000 0.837 96 P CB -0.148 31.572 31.700 0.033 0.000 0.786 97 R N -0.851 119.693 120.500 0.072 0.000 2.066 97 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 97 R C 2.326 178.667 176.300 0.069 0.000 1.131 97 R CA 1.557 57.693 56.100 0.060 0.000 0.955 97 R CB -0.885 29.457 30.300 0.071 0.000 0.851 97 R HN 0.212 nan 8.270 nan 0.000 0.432 98 H N 0.536 119.618 119.070 0.020 0.000 2.421 98 H HA -0.082 4.474 4.556 -0.000 0.000 0.298 98 H C 2.156 177.452 175.328 -0.052 0.000 1.087 98 H CA 2.095 58.121 56.048 -0.036 0.000 1.330 98 H CB -0.044 29.709 29.762 -0.014 0.000 1.388 98 H HN 0.114 nan 8.280 nan 0.000 0.526 99 R N 0.025 120.460 120.500 -0.109 0.000 2.073 99 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 99 R C 2.471 178.656 176.300 -0.190 0.000 1.120 99 R CA 1.584 57.567 56.100 -0.194 0.000 0.967 99 R CB -0.174 30.072 30.300 -0.089 0.000 0.862 99 R HN 0.538 nan 8.270 nan 0.000 0.436 100 Q N 0.162 119.891 119.800 -0.120 0.000 2.050 100 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 100 Q C 1.940 177.864 176.000 -0.128 0.000 0.980 100 Q CA 1.883 57.619 55.803 -0.111 0.000 0.840 100 Q CB 0.092 28.790 28.738 -0.067 0.000 0.898 100 Q HN 0.253 nan 8.270 nan 0.000 0.424 101 V N 0.703 120.542 119.914 -0.125 0.000 2.358 101 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 101 V C 2.391 178.383 176.094 -0.171 0.000 1.047 101 V CA 1.417 63.642 62.300 -0.124 0.000 1.035 101 V CB -0.392 31.379 31.823 -0.088 0.000 0.658 101 V HN 0.485 nan 8.190 nan 0.000 0.452 102 M N 0.001 119.446 119.600 -0.258 0.000 2.229 102 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 102 M C 2.046 178.216 176.300 -0.217 0.000 1.063 102 M CA 1.498 56.635 55.300 -0.271 0.000 1.114 102 M CB -1.696 30.653 32.600 -0.419 0.000 1.387 102 M HN 0.456 nan 8.290 nan 0.000 0.420 103 N N 0.669 119.235 118.700 -0.224 0.000 2.244 103 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 103 N C 1.530 176.941 175.510 -0.165 0.000 1.016 103 N CA 1.131 54.049 53.050 -0.220 0.000 0.866 103 N CB 0.166 38.511 38.487 -0.235 0.000 0.980 103 N HN 0.238 nan 8.380 nan 0.000 0.430 104 E N 0.198 120.313 120.200 -0.142 0.000 2.028 104 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 104 E C 1.949 178.480 176.600 -0.114 0.000 0.988 104 E CA 1.143 57.474 56.400 -0.114 0.000 0.799 104 E CB -0.590 29.050 29.700 -0.100 0.000 0.755 104 E HN 0.484 nan 8.360 nan 0.000 0.447 105 A N 1.796 124.540 122.820 -0.127 0.000 1.873 105 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 105 A C 2.467 179.975 177.584 -0.126 0.000 1.186 105 A CA 2.153 54.111 52.037 -0.133 0.000 0.616 105 A CB -0.726 18.187 19.000 -0.144 0.000 0.823 105 A HN 0.265 nan 8.150 nan 0.000 0.442 106 A N -1.051 121.696 122.820 -0.122 0.000 1.883 106 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 106 A C 2.328 179.864 177.584 -0.080 0.000 1.186 106 A CA 2.460 54.440 52.037 -0.096 0.000 0.624 106 A CB -1.417 17.525 19.000 -0.096 0.000 0.822 106 A HN 0.429 nan 8.150 nan 0.000 0.444 107 T N 0.174 114.673 114.554 -0.090 0.000 2.684 107 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 107 T C 2.222 176.885 174.700 -0.061 0.000 1.036 107 T CA 1.722 63.781 62.100 -0.069 0.000 1.148 107 T CB -0.492 68.328 68.868 -0.080 0.000 0.863 107 T HN 0.622 nan 8.240 nan 0.000 0.436 108 A N 1.346 124.121 122.820 -0.074 0.000 1.883 108 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 108 A C 2.509 180.052 177.584 -0.069 0.000 1.186 108 A CA 1.880 53.875 52.037 -0.071 0.000 0.624 108 A CB -0.959 17.991 19.000 -0.083 0.000 0.822 108 A HN 0.521 nan 8.150 nan 0.000 0.444 109 A N -1.922 120.848 122.820 -0.082 0.000 2.169 109 A HA 0.399 4.719 4.320 -0.000 0.000 0.212 109 A C 1.793 179.349 177.584 -0.048 0.000 1.153 109 A CA 1.246 53.236 52.037 -0.079 0.000 0.756 109 A CB -0.965 17.965 19.000 -0.115 0.000 0.813 109 A HN 1.997 nan 8.150 nan 0.000 0.471 110 G N -0.515 108.262 108.800 -0.039 0.000 2.198 110 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 110 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 110 G C -0.168 174.725 174.900 -0.011 0.000 1.042 110 G CA 0.294 45.383 45.100 -0.020 0.000 0.791 110 G HN 0.494 nan 8.290 nan 0.000 0.502 111 N N -1.416 117.276 118.700 -0.014 0.000 2.592 111 N HA 0.702 5.442 4.740 -0.000 0.000 0.292 111 N C -0.258 175.271 175.510 0.032 0.000 1.260 111 N CA -0.476 52.575 53.050 0.001 0.000 0.910 111 N CB 1.889 40.369 38.487 -0.011 0.000 1.257 111 N HN 0.078 nan 8.380 nan 0.000 0.569 112 V N 0.571 120.516 119.914 0.053 0.000 2.409 112 V HA 0.637 4.757 4.120 -0.000 0.000 0.291 112 V C -0.413 175.737 176.094 0.093 0.000 1.020 112 V CA -0.860 61.513 62.300 0.123 0.000 0.848 112 V CB 1.035 32.931 31.823 0.123 0.000 0.990 112 V HN 0.772 nan 8.190 nan 0.000 0.430 113 A N 6.318 129.190 122.820 0.086 0.000 2.267 113 A HA 0.719 5.039 4.320 -0.000 0.000 0.315 113 A C -0.767 176.865 177.584 0.079 0.000 1.297 113 A CA -0.466 51.594 52.037 0.038 0.000 0.865 113 A CB 0.594 19.566 19.000 -0.046 0.000 1.165 113 A HN 0.645 nan 8.150 nan 0.000 0.513 114 L N 4.836 126.115 121.223 0.094 0.000 2.268 114 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 114 L C 0.221 177.117 176.870 0.043 0.000 1.064 114 L CA 0.072 54.968 54.840 0.095 0.000 0.824 114 L CB 0.659 42.791 42.059 0.122 0.000 1.202 114 L HN 0.632 nan 8.230 nan 0.000 0.433 115 V N 1.307 121.237 119.914 0.026 0.000 2.716 115 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 115 V C 0.785 176.900 176.094 0.036 0.000 1.053 115 V CA -0.598 61.748 62.300 0.076 0.000 0.984 115 V CB 1.600 33.477 31.823 0.091 0.000 1.021 115 V HN 0.858 nan 8.190 nan 0.000 0.467 116 S N 1.171 116.921 115.700 0.084 0.000 3.711 116 S HA -0.154 4.316 4.470 -0.000 0.000 0.374 116 S C 0.521 175.045 174.600 -0.126 0.000 0.969 116 S CA 0.952 59.145 58.200 -0.011 0.000 1.198 116 S CB -2.110 61.082 63.200 -0.014 0.000 0.903 116 S HN 1.804 nan 8.310 nan 0.000 0.493 117 T N -1.150 113.317 114.554 -0.145 0.000 2.810 117 T HA 0.821 5.171 4.350 -0.000 0.000 0.277 117 T C 0.995 175.644 174.700 -0.084 0.000 0.973 117 T CA 0.204 62.161 62.100 -0.237 0.000 0.949 117 T CB 1.918 70.632 68.868 -0.257 0.000 1.075 117 T HN 1.699 nan 8.240 nan 0.000 0.537 118 G N -0.373 108.434 108.800 0.013 0.000 2.250 118 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.196 118 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.196 118 G C 0.090 175.125 174.900 0.224 0.000 1.308 118 G CA 0.094 45.243 45.100 0.082 0.000 1.207 118 G HN 1.018 nan 8.290 nan 0.000 0.505 119 W N -0.775 120.587 121.300 0.104 0.000 2.922 119 W HA 0.330 4.990 4.660 -0.000 0.000 0.260 119 W C 1.207 177.662 176.519 -0.106 0.000 1.088 119 W CA 1.536 58.932 57.345 0.086 0.000 1.694 119 W CB -0.588 28.936 29.460 0.106 0.000 1.064 119 W HN 0.549 nan 8.180 nan 0.000 0.611 120 D N 2.318 122.271 120.400 -0.746 0.000 2.121 120 D HA 0.006 4.646 4.640 -0.000 0.000 0.209 120 D C -1.541 174.749 176.300 -0.016 0.000 0.981 120 D CA 0.597 54.410 54.000 -0.311 0.000 0.875 120 D CB -1.289 39.360 40.800 -0.252 0.000 1.016 120 D HN -0.124 nan 8.370 nan 0.000 0.452 121 P HA 0.231 nan 4.420 nan 0.000 0.274 121 P C -0.007 177.247 177.300 -0.076 0.000 1.291 121 P CA 0.529 63.564 63.100 -0.108 0.000 0.815 121 P CB 0.921 32.422 31.700 -0.332 0.000 0.897 122 G N 2.849 111.669 108.800 0.033 0.000 1.930 122 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.054 122 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.054 122 G C 0.730 175.762 174.900 0.221 0.000 0.902 122 G CA -0.283 44.856 45.100 0.065 0.000 1.168 122 G HN 0.199 nan 8.290 nan 0.000 0.383 123 M N 0.343 120.156 119.600 0.355 0.000 2.082 123 M HA 0.135 4.615 4.480 -0.000 0.000 0.258 123 M C 2.422 178.992 176.300 0.449 0.000 1.069 123 M CA 1.556 57.123 55.300 0.444 0.000 1.102 123 M CB -1.533 31.465 32.600 0.664 0.000 1.336 123 M HN 0.338 nan 8.290 nan 0.000 0.404 124 F N 0.889 121.010 119.950 0.285 0.000 2.216 124 F HA -0.111 4.416 4.527 0.000 0.000 0.300 124 F C 2.682 178.547 175.800 0.109 0.000 1.085 124 F CA 0.912 59.040 58.000 0.214 0.000 1.326 124 F CB -1.450 37.724 39.000 0.290 0.000 1.027 124 F HN 0.177 nan 8.300 nan 0.000 0.497 125 S N 0.481 116.365 115.700 0.307 0.000 2.356 125 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 125 S C 2.262 176.924 174.600 0.104 0.000 1.032 125 S CA 1.208 59.513 58.200 0.174 0.000 1.005 125 S CB -0.515 62.765 63.200 0.133 0.000 0.867 125 S HN 0.285 nan 8.310 nan 0.000 0.449 126 I N 2.360 123.003 120.570 0.121 0.000 2.163 126 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 126 I C 2.606 178.793 176.117 0.117 0.000 1.085 126 I CA 1.193 62.553 61.300 0.099 0.000 1.347 126 I CB -0.439 37.676 38.000 0.191 0.000 1.044 126 I HN 0.402 nan 8.210 nan 0.000 0.408 127 N N 1.169 119.893 118.700 0.041 0.000 2.142 127 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 127 N C 2.088 177.605 175.510 0.013 0.000 1.023 127 N CA 1.162 54.194 53.050 -0.029 0.000 0.852 127 N CB 0.063 38.334 38.487 -0.360 0.000 0.998 127 N HN 0.285 nan 8.380 nan 0.000 0.424 128 R N 0.351 120.850 120.500 -0.001 0.000 2.097 128 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 128 R C 2.344 178.629 176.300 -0.025 0.000 1.135 128 R CA 1.644 57.737 56.100 -0.013 0.000 0.934 128 R CB -0.546 29.761 30.300 0.012 0.000 0.846 128 R HN 0.101 nan 8.270 nan 0.000 0.431 129 V N 0.023 119.922 119.914 -0.025 0.000 2.490 129 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 129 V C 1.826 177.872 176.094 -0.081 0.000 1.061 129 V CA 1.594 63.851 62.300 -0.072 0.000 1.064 129 V CB -0.589 31.170 31.823 -0.107 0.000 0.670 129 V HN 0.278 nan 8.190 nan 0.000 0.461 130 Y N 0.573 120.840 120.300 -0.055 0.000 2.153 130 Y HA -0.050 4.499 4.550 -0.000 0.000 0.289 130 Y C 2.528 178.378 175.900 -0.083 0.000 1.127 130 Y CA 1.225 59.291 58.100 -0.056 0.000 1.131 130 Y CB -0.949 37.480 38.460 -0.052 0.000 0.995 130 Y HN 0.168 nan 8.280 nan 0.000 0.505 131 A N -0.399 122.471 122.820 0.082 0.000 1.969 131 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 131 A C 2.347 179.833 177.584 -0.163 0.000 1.169 131 A CA 1.626 53.648 52.037 -0.025 0.000 0.635 131 A CB -1.113 17.870 19.000 -0.028 0.000 0.810 131 A HN 0.395 nan 8.150 nan 0.000 0.445 132 A N -0.353 122.316 122.820 -0.252 0.000 1.968 132 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 132 A C 2.403 179.808 177.584 -0.299 0.000 1.169 132 A CA 1.621 53.313 52.037 -0.576 0.000 0.638 132 A CB -0.721 18.032 19.000 -0.412 0.000 0.812 132 A HN 0.869 nan 8.150 nan 0.000 0.446 133 A N -0.408 122.343 122.820 -0.116 0.000 1.854 133 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 133 A C 2.211 179.787 177.584 -0.013 0.000 1.192 133 A CA 1.644 53.660 52.037 -0.035 0.000 0.611 133 A CB -0.960 18.035 19.000 -0.008 0.000 0.832 133 A HN 0.316 nan 8.150 nan 0.000 0.442 134 V N 0.286 120.196 119.914 -0.007 0.000 2.237 134 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 134 V C 1.315 177.398 176.094 -0.018 0.000 1.046 134 V CA 1.209 63.505 62.300 -0.005 0.000 1.007 134 V CB -0.786 31.034 31.823 -0.005 0.000 0.638 134 V HN 0.470 nan 8.190 nan 0.000 0.445 135 L N 0.770 121.973 121.223 -0.034 0.000 2.401 135 L HA 0.277 4.617 4.340 -0.000 0.000 0.283 135 L C 1.486 178.420 176.870 0.106 0.000 1.151 135 L CA -0.031 54.821 54.840 0.019 0.000 0.942 135 L CB 0.212 42.296 42.059 0.042 0.000 1.283 135 L HN 0.283 nan 8.230 nan 0.000 0.442 136 A N 3.955 126.837 122.820 0.103 0.000 1.912 136 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 136 A C 0.873 178.590 177.584 0.222 0.000 1.309 136 A CA 1.297 53.416 52.037 0.135 0.000 0.726 136 A CB -0.411 18.639 19.000 0.082 0.000 0.840 136 A HN 0.687 nan 8.150 nan 0.000 0.473 137 E N 0.091 120.375 120.200 0.140 0.000 2.289 137 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 137 E C -0.465 176.213 176.600 0.129 0.000 1.032 137 E CA 0.229 56.670 56.400 0.068 0.000 0.854 137 E CB 0.672 30.395 29.700 0.038 0.000 1.046 137 E HN 0.832 nan 8.360 nan 0.000 0.409 138 H N -0.037 119.051 119.070 0.030 0.000 2.967 138 H HA 0.370 4.926 4.556 0.001 0.000 0.318 138 H C -1.280 174.060 175.328 0.021 0.000 1.375 138 H CA -1.060 55.009 56.048 0.036 0.000 1.132 138 H CB 1.001 30.783 29.762 0.034 0.000 1.848 138 H HN 0.251 nan 8.280 nan 0.000 0.524 139 Q N 0.711 120.600 119.800 0.147 0.000 2.353 139 Q HA 0.334 4.674 4.340 -0.000 0.000 0.268 139 Q C -1.396 174.693 176.000 0.149 0.000 1.045 139 Q CA -0.925 54.926 55.803 0.080 0.000 0.811 139 Q CB 3.197 32.003 28.738 0.113 0.000 1.305 139 Q HN 0.680 nan 8.270 nan 0.000 0.447 140 Q N 1.913 121.702 119.800 -0.017 0.000 2.315 140 Q HA 0.391 4.731 4.340 -0.000 0.000 0.273 140 Q C -1.716 174.085 176.000 -0.332 0.000 1.053 140 Q CA -0.443 55.342 55.803 -0.029 0.000 0.817 140 Q CB 1.789 30.559 28.738 0.053 0.000 1.326 140 Q HN 0.669 nan 8.270 nan 0.000 0.423 141 H N 0.920 119.988 119.070 -0.003 0.000 2.961 141 H HA 0.406 4.962 4.556 -0.000 0.000 0.371 141 H C -1.258 173.943 175.328 -0.211 0.000 1.190 141 H CA -0.600 55.363 56.048 -0.142 0.000 1.138 141 H CB 2.602 32.264 29.762 -0.167 0.000 1.816 141 H HN 0.602 nan 8.280 nan 0.000 0.551 142 T N 2.346 116.697 114.554 -0.338 0.000 2.841 142 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 142 T C -1.356 172.874 174.700 -0.784 0.000 0.991 142 T CA -0.530 61.284 62.100 -0.477 0.000 0.966 142 T CB 0.051 68.603 68.868 -0.527 0.000 0.962 142 T HN 0.252 nan 8.240 nan 0.000 0.438 143 F N 3.350 123.082 119.950 -0.363 0.000 2.508 143 F HA 0.660 5.187 4.527 0.000 0.000 0.325 143 F C -0.026 175.790 175.800 0.026 0.000 1.090 143 F CA -1.166 56.778 58.000 -0.093 0.000 0.945 143 F CB 1.361 40.299 39.000 -0.103 0.000 1.156 143 F HN 0.419 nan 8.300 nan 0.000 0.463 144 W N 1.784 123.566 121.300 0.804 0.000 2.551 144 W HA 0.555 5.215 4.660 -0.000 0.000 0.330 144 W C 0.391 177.268 176.519 0.596 0.000 1.063 144 W CA -0.683 57.057 57.345 0.658 0.000 1.222 144 W CB 1.496 31.259 29.460 0.505 0.000 1.349 144 W HN 0.865 nan 8.180 nan 0.000 0.536 145 G N 3.193 112.451 108.800 0.763 0.000 2.610 145 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.304 145 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.304 145 G C -2.887 172.217 174.900 0.340 0.000 1.309 145 G CA -1.364 44.051 45.100 0.525 0.000 0.906 145 G HN 0.233 nan 8.290 nan 0.000 0.521 146 P HA 0.467 nan 4.420 nan 0.000 0.265 146 P C 0.409 177.787 177.300 0.130 0.000 1.193 146 P CA 1.296 64.498 63.100 0.169 0.000 0.765 146 P CB 1.074 32.814 31.700 0.066 0.000 0.823 147 G N 2.152 110.998 108.800 0.077 0.000 2.579 147 G HA2 0.331 4.291 3.960 -0.000 0.000 0.292 147 G HA3 0.331 4.291 3.960 -0.000 0.000 0.292 147 G C -1.655 173.122 174.900 -0.205 0.000 1.484 147 G CA -0.838 44.107 45.100 -0.258 0.000 0.813 147 G HN 0.595 nan 8.290 nan 0.000 0.515 148 L N 1.690 122.802 121.223 -0.185 0.000 2.456 148 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 148 L C 0.620 177.386 176.870 -0.173 0.000 1.124 148 L CA -0.268 54.438 54.840 -0.223 0.000 0.880 148 L CB 0.862 42.843 42.059 -0.131 0.000 1.192 148 L HN 0.452 nan 8.230 nan 0.000 0.463 149 S N 3.491 119.108 115.700 -0.138 0.000 2.415 149 S HA 0.098 4.568 4.470 -0.000 0.000 0.313 149 S C 0.732 175.342 174.600 0.018 0.000 1.067 149 S CA -0.661 57.520 58.200 -0.033 0.000 1.099 149 S CB 1.356 64.498 63.200 -0.097 0.000 0.991 149 S HN 0.862 nan 8.310 nan 0.000 0.491 150 Q N 4.980 124.807 119.800 0.044 0.000 2.135 150 Q HA -0.030 4.310 4.340 -0.000 0.000 0.204 150 Q C 1.923 177.964 176.000 0.068 0.000 0.981 150 Q CA 2.515 58.346 55.803 0.048 0.000 0.856 150 Q CB -0.940 27.828 28.738 0.050 0.000 0.902 150 Q HN 0.885 nan 8.270 nan 0.000 0.425 151 G N -1.162 107.699 108.800 0.103 0.000 2.459 151 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 151 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 151 G C 0.947 175.937 174.900 0.151 0.000 1.183 151 G CA 1.138 46.319 45.100 0.135 0.000 0.776 151 G HN 0.494 nan 8.290 nan 0.000 0.552 152 H N 0.175 119.260 119.070 0.024 0.000 2.462 152 H HA 0.157 4.713 4.556 -0.000 0.000 0.292 152 H C 2.945 178.276 175.328 0.004 0.000 1.049 152 H CA 1.096 57.139 56.048 -0.008 0.000 1.334 152 H CB 0.033 29.748 29.762 -0.077 0.000 1.404 152 H HN 0.286 nan 8.280 nan 0.000 0.544 153 S N 0.101 115.867 115.700 0.110 0.000 2.368 153 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 153 S C 1.444 176.055 174.600 0.019 0.000 1.030 153 S CA 1.363 59.595 58.200 0.053 0.000 0.999 153 S CB -0.094 63.119 63.200 0.021 0.000 0.844 153 S HN 0.471 nan 8.310 nan 0.000 0.459 154 D N 1.500 121.901 120.400 0.002 0.000 2.219 154 D HA 0.056 4.696 4.640 -0.000 0.000 0.205 154 D C 1.980 178.227 176.300 -0.089 0.000 0.970 154 D CA 0.929 54.913 54.000 -0.027 0.000 0.851 154 D CB -0.299 40.494 40.800 -0.011 0.000 0.943 154 D HN 0.391 nan 8.370 nan 0.000 0.488 155 A N 0.303 123.016 122.820 -0.178 0.000 1.968 155 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 155 A C 2.056 179.543 177.584 -0.162 0.000 1.169 155 A CA 0.677 52.506 52.037 -0.347 0.000 0.638 155 A CB -0.362 18.096 19.000 -0.903 0.000 0.812 155 A HN 0.129 nan 8.150 nan 0.000 0.446 156 L N -0.208 120.980 121.223 -0.058 0.000 2.072 156 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 156 L C 2.483 179.320 176.870 -0.056 0.000 1.079 156 L CA 1.567 56.382 54.840 -0.041 0.000 0.752 156 L CB -0.659 41.395 42.059 -0.009 0.000 0.906 156 L HN 0.330 nan 8.230 nan 0.000 0.436 157 R N -0.368 120.103 120.500 -0.047 0.000 2.189 157 R HA -0.089 4.251 4.340 -0.000 0.000 0.223 157 R C 1.704 177.979 176.300 -0.042 0.000 1.092 157 R CA 0.978 57.051 56.100 -0.044 0.000 0.989 157 R CB -0.211 30.071 30.300 -0.030 0.000 0.876 157 R HN 0.464 nan 8.270 nan 0.000 0.457 158 R N 0.341 120.811 120.500 -0.050 0.000 2.334 158 R HA 0.195 4.535 4.340 -0.000 0.000 0.220 158 R C 0.304 176.582 176.300 -0.037 0.000 0.917 158 R CA 0.036 56.111 56.100 -0.042 0.000 1.073 158 R CB -0.022 30.251 30.300 -0.046 0.000 1.056 158 R HN 0.045 nan 8.270 nan 0.000 0.506 159 I N 3.880 124.426 120.570 -0.040 0.000 2.575 159 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 159 I C -1.739 174.368 176.117 -0.016 0.000 1.085 159 I CA -2.498 58.784 61.300 -0.029 0.000 1.403 159 I CB 0.904 38.884 38.000 -0.033 0.000 1.409 159 I HN -0.025 nan 8.210 nan 0.000 0.557 160 P HA 0.097 nan 4.420 nan 0.000 0.271 160 P C 0.578 177.880 177.300 0.003 0.000 1.220 160 P CA 0.376 63.473 63.100 -0.005 0.000 0.768 160 P CB 1.181 32.879 31.700 -0.003 0.000 0.848 161 G N 2.040 110.841 108.800 0.002 0.000 2.279 161 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.223 161 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.223 161 G C 0.001 174.912 174.900 0.018 0.000 1.015 161 G CA -0.102 45.005 45.100 0.011 0.000 0.621 161 G HN 0.533 nan 8.290 nan 0.000 0.506 162 V N 2.407 122.327 119.914 0.009 0.000 2.485 162 V HA 0.191 4.311 4.120 -0.000 0.000 0.287 162 V C 1.516 177.588 176.094 -0.037 0.000 1.022 162 V CA 1.319 63.616 62.300 -0.006 0.000 1.067 162 V CB 1.295 33.100 31.823 -0.029 0.000 0.967 162 V HN 0.568 nan 8.190 nan 0.000 0.479 163 Q N 3.433 123.200 119.800 -0.055 0.000 2.107 163 Q HA 0.162 4.502 4.340 -0.000 0.000 0.195 163 Q C 0.256 176.161 176.000 -0.159 0.000 0.964 163 Q CA 0.879 56.631 55.803 -0.085 0.000 0.833 163 Q CB 0.403 29.095 28.738 -0.075 0.000 0.910 163 Q HN 0.634 nan 8.270 nan 0.000 0.465 164 K N -0.931 119.304 120.400 -0.276 0.000 2.477 164 K HA 0.750 5.070 4.320 -0.000 0.000 0.255 164 K C -1.623 174.695 176.600 -0.469 0.000 0.952 164 K CA -0.522 55.468 56.287 -0.495 0.000 0.826 164 K CB 2.532 34.422 32.500 -1.018 0.000 1.331 164 K HN 0.103 nan 8.250 nan 0.000 0.437 165 A N 0.710 123.359 122.820 -0.285 0.000 2.586 165 A HA 0.803 5.123 4.320 -0.000 0.000 0.290 165 A C -1.895 175.816 177.584 0.211 0.000 1.086 165 A CA -0.675 51.355 52.037 -0.011 0.000 0.665 165 A CB 1.842 20.813 19.000 -0.048 0.000 1.279 165 A HN 0.425 nan 8.150 nan 0.000 0.423 166 V N -0.046 119.977 119.914 0.181 0.000 3.167 166 V HA 0.733 4.853 4.120 -0.000 0.000 0.293 166 V C -1.786 174.272 176.094 -0.060 0.000 1.379 166 V CA 0.038 62.360 62.300 0.037 0.000 1.019 166 V CB 2.239 34.044 31.823 -0.031 0.000 1.115 166 V HN 1.755 nan 8.190 nan 0.000 0.442 167 Q N 3.805 123.500 119.800 -0.175 0.000 2.372 167 Q HA 0.686 5.026 4.340 -0.000 0.000 0.273 167 Q C -2.430 173.396 176.000 -0.289 0.000 1.078 167 Q CA -0.501 55.245 55.803 -0.094 0.000 0.806 167 Q CB 2.240 31.049 28.738 0.118 0.000 1.332 167 Q HN 0.683 nan 8.270 nan 0.000 0.435 168 Y N 1.019 121.376 120.300 0.095 0.000 2.341 168 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 168 Y C -0.333 175.584 175.900 0.028 0.000 0.965 168 Y CA -0.771 57.361 58.100 0.053 0.000 1.108 168 Y CB 2.612 41.139 38.460 0.110 0.000 1.180 168 Y HN 0.599 nan 8.280 nan 0.000 0.458 169 T N 5.561 120.198 114.554 0.138 0.000 2.743 169 T HA 0.541 4.891 4.350 -0.000 0.000 0.293 169 T C -0.622 174.232 174.700 0.257 0.000 0.945 169 T CA -0.432 61.741 62.100 0.121 0.000 1.030 169 T CB 0.020 68.910 68.868 0.037 0.000 0.912 169 T HN 0.219 nan 8.240 nan 0.000 0.483 170 L N 6.075 127.456 121.223 0.264 0.000 2.346 170 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 170 L C -2.420 174.610 176.870 0.266 0.000 1.007 170 L CA -2.335 52.651 54.840 0.244 0.000 0.818 170 L CB 1.434 43.586 42.059 0.155 0.000 1.284 170 L HN 0.338 nan 8.230 nan 0.000 0.424 171 P HA 0.136 nan 4.420 nan 0.000 0.280 171 P C -0.658 176.602 177.300 -0.067 0.000 1.244 171 P CA -0.458 62.649 63.100 0.012 0.000 0.784 171 P CB 1.129 32.745 31.700 -0.138 0.000 0.913 172 S N 2.553 118.213 115.700 -0.068 0.000 2.498 172 S HA -0.011 4.459 4.470 -0.000 0.000 0.281 172 S C 1.394 175.904 174.600 -0.150 0.000 1.265 172 S CA -0.132 58.037 58.200 -0.053 0.000 1.071 172 S CB -0.241 62.958 63.200 -0.001 0.000 0.894 172 S HN 0.304 nan 8.310 nan 0.000 0.491 173 E N 3.781 123.907 120.200 -0.123 0.000 2.160 173 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 173 E C 1.350 177.861 176.600 -0.147 0.000 0.991 173 E CA 1.439 57.746 56.400 -0.155 0.000 0.810 173 E CB -0.177 29.464 29.700 -0.098 0.000 0.742 173 E HN 0.929 nan 8.360 nan 0.000 0.466 174 D N -0.182 120.158 120.400 -0.099 0.000 2.097 174 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 174 D C 1.876 178.116 176.300 -0.099 0.000 0.984 174 D CA 1.490 55.442 54.000 -0.079 0.000 0.826 174 D CB 0.040 40.815 40.800 -0.042 0.000 0.973 174 D HN 0.122 nan 8.370 nan 0.000 0.460 175 A N 0.149 122.908 122.820 -0.101 0.000 1.933 175 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 175 A C 2.316 179.771 177.584 -0.214 0.000 1.175 175 A CA 0.907 52.894 52.037 -0.083 0.000 0.628 175 A CB -0.796 18.225 19.000 0.035 0.000 0.814 175 A HN 0.357 nan 8.150 nan 0.000 0.444 176 L N -1.035 119.922 121.223 -0.443 0.000 2.017 176 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 176 L C 2.679 179.359 176.870 -0.317 0.000 1.073 176 L CA 1.775 56.230 54.840 -0.641 0.000 0.745 176 L CB -0.509 41.123 42.059 -0.712 0.000 0.894 176 L HN 0.382 nan 8.230 nan 0.000 0.432 177 E N 0.604 120.675 120.200 -0.216 0.000 2.153 177 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 177 E C 2.076 178.623 176.600 -0.089 0.000 0.988 177 E CA 1.384 57.708 56.400 -0.127 0.000 0.811 177 E CB 0.069 29.710 29.700 -0.099 0.000 0.746 177 E HN 0.269 nan 8.360 nan 0.000 0.466 178 K N -0.681 119.666 120.400 -0.088 0.000 2.103 178 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 178 K C 2.056 178.631 176.600 -0.042 0.000 1.052 178 K CA 0.877 57.131 56.287 -0.055 0.000 0.945 178 K CB -0.049 32.420 32.500 -0.051 0.000 0.722 178 K HN 0.132 nan 8.250 nan 0.000 0.443 179 A N 1.489 124.274 122.820 -0.058 0.000 2.015 179 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 179 A C 1.947 179.553 177.584 0.037 0.000 1.163 179 A CA 1.048 53.083 52.037 -0.003 0.000 0.646 179 A CB -0.277 18.757 19.000 0.057 0.000 0.806 179 A HN 0.186 nan 8.150 nan 0.000 0.448 180 R N -0.657 119.836 120.500 -0.012 0.000 2.115 180 R HA -0.008 4.332 4.340 -0.000 0.000 0.230 180 R C 1.406 177.716 176.300 0.017 0.000 1.111 180 R CA 1.221 57.323 56.100 0.004 0.000 0.976 180 R CB -0.119 30.164 30.300 -0.028 0.000 0.870 180 R HN 0.432 nan 8.270 nan 0.000 0.445 181 R N -0.365 120.138 120.500 0.006 0.000 2.427 181 R HA 0.153 4.493 4.340 -0.000 0.000 0.262 181 R C 0.420 176.733 176.300 0.023 0.000 0.943 181 R CA 0.424 56.530 56.100 0.009 0.000 1.081 181 R CB 1.076 31.372 30.300 -0.006 0.000 1.166 181 R HN 0.263 nan 8.270 nan 0.000 0.534 182 G N 2.065 110.892 108.800 0.045 0.000 2.246 182 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 182 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 182 G C 0.266 175.194 174.900 0.047 0.000 1.055 182 G CA 0.111 45.250 45.100 0.065 0.000 0.851 182 G HN 0.342 nan 8.290 nan 0.000 0.500 183 E N -1.148 119.067 120.200 0.026 0.000 2.538 183 E HA 0.375 4.725 4.350 -0.000 0.000 0.207 183 E C 1.775 178.377 176.600 0.004 0.000 1.002 183 E CA 0.464 56.872 56.400 0.013 0.000 0.952 183 E CB 0.657 30.355 29.700 -0.003 0.000 1.031 183 E HN 0.771 nan 8.360 nan 0.000 0.476 184 A N 0.723 123.540 122.820 -0.004 0.000 2.337 184 A HA 0.302 4.622 4.320 -0.000 0.000 0.227 184 A C 1.971 179.579 177.584 0.040 0.000 1.259 184 A CA 0.515 52.508 52.037 -0.074 0.000 0.870 184 A CB -0.348 18.454 19.000 -0.331 0.000 0.927 184 A HN 0.208 nan 8.150 nan 0.000 0.497 185 G N -0.325 108.544 108.800 0.116 0.000 2.448 185 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 185 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 185 G C 0.923 175.877 174.900 0.091 0.000 1.127 185 G CA 1.455 46.638 45.100 0.139 0.000 0.766 185 G HN 0.616 nan 8.290 nan 0.000 0.552 186 D N 0.059 120.491 120.400 0.054 0.000 2.379 186 D HA 0.480 5.120 4.640 -0.000 0.000 0.208 186 D C 1.127 177.446 176.300 0.031 0.000 1.065 186 D CA -0.362 53.660 54.000 0.036 0.000 0.848 186 D CB -0.031 nan 40.800 nan 0.000 0.949 186 D HN 0.280 nan 8.370 nan 0.000 0.509 187 L N 2.046 123.287 121.223 0.030 0.000 2.416 187 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 187 L C 1.371 178.264 176.870 0.038 0.000 1.161 187 L CA -0.392 54.461 54.840 0.020 0.000 0.845 187 L CB 1.311 43.366 42.059 -0.006 0.000 1.119 187 L HN 0.299 nan 8.230 nan 0.000 0.464 188 T N -0.953 113.618 114.554 0.028 0.000 2.881 188 T HA 0.292 4.642 4.350 -0.000 0.000 0.278 188 T C 1.278 176.011 174.700 0.056 0.000 0.982 188 T CA -0.211 61.906 62.100 0.028 0.000 0.989 188 T CB 1.638 70.501 68.868 -0.007 0.000 1.058 188 T HN 0.665 nan 8.240 nan 0.000 0.529 189 G N -0.001 108.840 108.800 0.069 0.000 2.448 189 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 189 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 189 G C 1.275 176.282 174.900 0.179 0.000 1.127 189 G CA 0.191 45.384 45.100 0.156 0.000 0.766 189 G HN 0.764 nan 8.290 nan 0.000 0.552 190 K N -0.082 120.286 120.400 -0.055 0.000 2.487 190 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 190 K C 1.905 178.488 176.600 -0.028 0.000 1.027 190 K CA 0.339 56.442 56.287 -0.307 0.000 1.054 190 K CB 0.209 32.349 32.500 -0.600 0.000 0.824 190 K HN 0.411 nan 8.250 nan 0.000 0.510 191 Q N -0.878 118.960 119.800 0.062 0.000 2.245 191 Q HA 0.004 4.344 4.340 -0.000 0.000 0.236 191 Q C 1.500 177.567 176.000 0.111 0.000 0.842 191 Q CA 0.627 56.474 55.803 0.074 0.000 0.945 191 Q CB 0.931 29.689 28.738 0.034 0.000 1.122 191 Q HN 0.271 nan 8.270 nan 0.000 0.506 192 T N -2.435 112.215 114.554 0.160 0.000 3.067 192 T HA 0.058 4.408 4.350 -0.000 0.000 0.257 192 T C 0.243 174.935 174.700 -0.014 0.000 1.105 192 T CA 0.397 62.564 62.100 0.111 0.000 1.104 192 T CB 0.014 68.909 68.868 0.046 0.000 0.925 192 T HN 0.106 nan 8.240 nan 0.000 0.498 193 H N -0.044 119.191 119.070 0.275 0.000 2.851 193 H HA 0.693 5.249 4.556 -0.000 0.000 0.372 193 H C -0.722 174.750 175.328 0.241 0.000 1.158 193 H CA -0.913 55.293 56.048 0.263 0.000 1.159 193 H CB 1.753 31.674 29.762 0.265 0.000 1.757 193 H HN 0.053 nan 8.280 nan 0.000 0.546 194 K N 1.580 122.155 120.400 0.291 0.000 2.185 194 K HA 0.631 4.951 4.320 -0.000 0.000 0.240 194 K C -0.507 176.192 176.600 0.166 0.000 0.983 194 K CA -0.984 55.432 56.287 0.215 0.000 0.873 194 K CB 1.855 34.443 32.500 0.146 0.000 1.118 194 K HN 0.446 nan 8.250 nan 0.000 0.441 195 R N 1.567 122.151 120.500 0.139 0.000 2.513 195 R HA 0.187 4.527 4.340 -0.000 0.000 0.301 195 R C -1.067 175.301 176.300 0.113 0.000 0.968 195 R CA -0.700 55.472 56.100 0.120 0.000 0.872 195 R CB 2.101 32.480 30.300 0.132 0.000 1.177 195 R HN 0.528 nan 8.270 nan 0.000 0.444 196 Q N 3.375 123.246 119.800 0.117 0.000 2.333 196 Q HA 0.380 4.720 4.340 -0.000 0.000 0.268 196 Q C -1.282 174.713 176.000 -0.008 0.000 1.007 196 Q CA -0.591 55.230 55.803 0.030 0.000 0.810 196 Q CB 1.367 30.177 28.738 0.119 0.000 1.264 196 Q HN 0.694 nan 8.270 nan 0.000 0.452 197 C N 3.778 122.932 119.300 -0.244 0.000 2.411 197 C HA 0.628 5.088 4.460 -0.000 0.000 0.330 197 C C -0.813 173.830 174.990 -0.580 0.000 1.224 197 C CA -0.649 58.203 59.018 -0.276 0.000 1.770 197 C CB 0.145 27.694 27.740 -0.319 0.000 2.297 197 C HN 0.800 nan 8.230 nan 0.000 0.507 198 F N 1.746 121.607 119.950 -0.149 0.000 2.513 198 F HA 0.488 5.015 4.527 -0.000 0.000 0.358 198 F C -0.019 175.698 175.800 -0.139 0.000 1.118 198 F CA -0.451 57.442 58.000 -0.178 0.000 1.037 198 F CB 1.204 40.038 39.000 -0.276 0.000 1.276 198 F HN 0.275 nan 8.300 nan 0.000 0.446 199 V N 4.132 123.941 119.914 -0.175 0.000 2.483 199 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 199 V C -0.343 175.743 176.094 -0.015 0.000 1.035 199 V CA -0.912 61.290 62.300 -0.163 0.000 0.896 199 V CB 2.027 33.652 31.823 -0.330 0.000 0.986 199 V HN 0.339 nan 8.190 nan 0.000 0.447 200 V N 4.063 123.955 119.914 -0.037 0.000 2.370 200 V HA 0.912 5.032 4.120 -0.000 0.000 0.283 200 V C 0.244 176.388 176.094 0.083 0.000 1.023 200 V CA 0.018 62.331 62.300 0.022 0.000 0.857 200 V CB 1.025 32.760 31.823 -0.146 0.000 0.985 200 V HN 1.133 nan 8.190 nan 0.000 0.443 201 A N 3.637 126.590 122.820 0.221 0.000 2.597 201 A HA 0.585 4.905 4.320 -0.000 0.000 0.292 201 A C -1.280 176.438 177.584 0.223 0.000 1.057 201 A CA -0.784 51.380 52.037 0.211 0.000 0.674 201 A CB 1.103 20.255 19.000 0.253 0.000 1.278 201 A HN 0.603 nan 8.150 nan 0.000 0.416 202 D N 1.448 121.874 120.400 0.042 0.000 2.458 202 D HA 0.348 4.988 4.640 -0.000 0.000 0.243 202 D C 1.615 177.672 176.300 -0.403 0.000 1.146 202 D CA 0.985 54.922 54.000 -0.104 0.000 0.877 202 D CB 1.518 42.264 40.800 -0.089 0.000 1.176 202 D HN 0.714 nan 8.370 nan 0.000 0.461 203 A N 3.300 125.744 122.820 -0.627 0.000 1.997 203 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 203 A C 2.064 179.221 177.584 -0.711 0.000 1.172 203 A CA 2.167 53.526 52.037 -1.128 0.000 0.645 203 A CB -0.404 18.266 19.000 -0.550 0.000 0.813 203 A HN 0.644 nan 8.150 nan 0.000 0.454 204 A N -0.600 121.997 122.820 -0.372 0.000 2.070 204 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 204 A C 1.490 178.968 177.584 -0.176 0.000 1.159 204 A CA 1.693 53.598 52.037 -0.219 0.000 0.656 204 A CB -0.295 18.622 19.000 -0.138 0.000 0.800 204 A HN 0.491 nan 8.150 nan 0.000 0.453 205 D N -1.826 118.468 120.400 -0.177 0.000 2.349 205 D HA 0.034 4.674 4.640 -0.000 0.000 0.214 205 D C 1.047 177.339 176.300 -0.013 0.000 1.063 205 D CA 0.154 54.117 54.000 -0.061 0.000 0.847 205 D CB -0.249 40.547 40.800 -0.006 0.000 0.933 205 D HN 0.439 nan 8.370 nan 0.000 0.513 206 H N 1.354 120.219 119.070 -0.341 0.000 2.353 206 H HA -0.101 4.455 4.556 0.000 0.000 0.298 206 H C 1.980 177.142 175.328 -0.277 0.000 1.103 206 H CA 1.099 56.761 56.048 -0.643 0.000 1.293 206 H CB -0.015 29.155 29.762 -0.987 0.000 1.372 206 H HN 0.345 nan 8.280 nan 0.000 0.501 207 E N 0.404 120.586 120.200 -0.030 0.000 2.072 207 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 207 E C 2.448 179.065 176.600 0.029 0.000 0.982 207 E CA 0.441 56.846 56.400 0.008 0.000 0.803 207 E CB 0.197 29.892 29.700 -0.009 0.000 0.755 207 E HN 0.314 nan 8.360 nan 0.000 0.453 208 R N 0.542 121.053 120.500 0.018 0.000 2.075 208 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 208 R C 2.366 178.691 176.300 0.042 0.000 1.126 208 R CA 1.266 57.380 56.100 0.023 0.000 0.963 208 R CB -0.229 30.077 30.300 0.011 0.000 0.858 208 R HN 0.205 nan 8.270 nan 0.000 0.435 209 I N 0.884 121.499 120.570 0.075 0.000 2.163 209 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 209 I C 2.541 178.712 176.117 0.090 0.000 1.085 209 I CA 1.672 63.033 61.300 0.102 0.000 1.347 209 I CB -0.449 37.670 38.000 0.198 0.000 1.044 209 I HN 0.413 nan 8.210 nan 0.000 0.408 210 E N 1.222 121.523 120.200 0.168 0.000 2.118 210 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 210 E C 2.025 178.630 176.600 0.008 0.000 0.992 210 E CA 1.383 57.838 56.400 0.091 0.000 0.804 210 E CB -0.125 29.673 29.700 0.162 0.000 0.741 210 E HN 0.460 nan 8.360 nan 0.000 0.458 211 N N 0.092 118.808 118.700 0.026 0.000 2.171 211 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 211 N C 1.253 176.765 175.510 0.004 0.000 1.021 211 N CA 1.333 54.392 53.050 0.015 0.000 0.854 211 N CB -0.031 38.469 38.487 0.021 0.000 0.994 211 N HN 0.123 nan 8.380 nan 0.000 0.426 212 D N 0.895 121.295 120.400 0.000 0.000 2.182 212 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 212 D C 1.968 178.248 176.300 -0.034 0.000 0.986 212 D CA 0.681 54.678 54.000 -0.005 0.000 0.847 212 D CB -0.062 40.734 40.800 -0.007 0.000 0.942 212 D HN 0.444 nan 8.370 nan 0.000 0.467 213 I N 0.249 120.751 120.570 -0.112 0.000 2.235 213 I HA -0.127 4.043 4.170 -0.000 0.000 0.241 213 I C 2.304 178.309 176.117 -0.186 0.000 1.085 213 I CA 0.657 61.782 61.300 -0.292 0.000 1.378 213 I CB -0.082 37.626 38.000 -0.486 0.000 1.076 213 I HN -0.165 nan 8.210 nan 0.000 0.415 214 R N 0.299 120.741 120.500 -0.097 0.000 2.237 214 R HA -0.102 4.238 4.340 -0.000 0.000 0.219 214 R C 1.823 178.177 176.300 0.090 0.000 1.080 214 R CA 1.728 57.834 56.100 0.010 0.000 0.995 214 R CB -0.381 29.922 30.300 0.005 0.000 0.875 214 R HN 0.508 nan 8.270 nan 0.000 0.462 215 T N -3.338 111.265 114.554 0.081 0.000 3.044 215 T HA 0.173 4.523 4.350 -0.000 0.000 0.260 215 T C 0.713 175.493 174.700 0.134 0.000 1.019 215 T CA -0.358 61.801 62.100 0.098 0.000 0.921 215 T CB 0.202 69.108 68.868 0.063 0.000 1.053 215 T HN -0.010 nan 8.240 nan 0.000 0.533 216 M N 4.724 124.433 119.600 0.181 0.000 2.427 216 M HA 0.227 4.707 4.480 -0.000 0.000 0.345 216 M C -2.270 174.196 176.300 0.276 0.000 1.653 216 M CA -1.837 53.602 55.300 0.231 0.000 1.138 216 M CB 0.622 33.409 32.600 0.311 0.000 1.995 216 M HN 0.011 nan 8.290 nan 0.000 0.459 217 P HA 0.067 nan 4.420 nan 0.000 0.272 217 P C -0.584 176.812 177.300 0.158 0.000 1.223 217 P CA 0.306 63.502 63.100 0.159 0.000 0.784 217 P CB 0.646 32.406 31.700 0.101 0.000 0.923 218 D N -0.620 119.818 120.400 0.062 0.000 2.758 218 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 218 D C 0.632 176.761 176.300 -0.285 0.000 1.036 218 D CA 1.817 55.753 54.000 -0.107 0.000 1.030 218 D CB -1.587 39.083 40.800 -0.217 0.000 1.109 218 D HN 0.536 nan 8.370 nan 0.000 0.430 219 Y N -2.012 118.224 120.300 -0.107 0.000 2.673 219 Y HA 0.306 4.857 4.550 0.000 0.000 0.278 219 Y C 1.808 177.374 175.900 -0.556 0.000 1.127 219 Y CA 0.254 58.056 58.100 -0.497 0.000 1.261 219 Y CB 0.095 38.102 38.460 -0.754 0.000 1.412 219 Y HN -0.014 nan 8.280 nan 0.000 0.496 220 F N -2.113 118.032 119.950 0.325 0.000 2.834 220 F HA 0.282 4.809 4.527 0.000 0.000 0.332 220 F C 0.294 176.299 175.800 0.342 0.000 1.056 220 F CA -0.612 57.569 58.000 0.301 0.000 1.178 220 F CB 0.135 39.234 39.000 0.164 0.000 1.037 220 F HN -0.424 nan 8.300 nan 0.000 0.580 221 V N 1.376 121.536 119.914 0.410 0.000 2.585 221 V HA 0.357 4.477 4.120 -0.000 0.000 0.296 221 V C 1.272 177.470 176.094 0.173 0.000 1.035 221 V CA 1.128 63.577 62.300 0.249 0.000 1.084 221 V CB 0.232 32.152 31.823 0.162 0.000 0.953 221 V HN 0.679 nan 8.190 nan 0.000 0.483 222 G N 3.738 112.601 108.800 0.106 0.000 2.253 222 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 222 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 222 G C -0.059 174.810 174.900 -0.053 0.000 0.998 222 G CA 0.133 45.223 45.100 -0.017 0.000 0.621 222 G HN 0.596 nan 8.290 nan 0.000 0.524 223 Y N 0.710 121.080 120.300 0.117 0.000 2.374 223 Y HA 0.593 5.143 4.550 0.000 0.000 0.322 223 Y C 0.796 176.771 175.900 0.124 0.000 1.275 223 Y CA -0.483 57.694 58.100 0.129 0.000 1.307 223 Y CB 0.848 39.408 38.460 0.167 0.000 1.282 223 Y HN 0.160 nan 8.280 nan 0.000 0.509 224 E N 1.399 121.785 120.200 0.310 0.000 2.130 224 E HA 0.458 4.808 4.350 -0.000 0.000 0.284 224 E C -1.617 175.102 176.600 0.197 0.000 1.018 224 E CA -0.313 56.203 56.400 0.193 0.000 0.817 224 E CB 0.619 30.405 29.700 0.143 0.000 1.078 224 E HN 0.401 nan 8.360 nan 0.000 0.396 225 V N 4.163 124.167 119.914 0.149 0.000 2.667 225 V HA 0.378 4.498 4.120 -0.000 0.000 0.308 225 V C -0.296 175.803 176.094 0.009 0.000 1.048 225 V CA -0.751 61.610 62.300 0.102 0.000 0.928 225 V CB 1.772 33.650 31.823 0.092 0.000 1.004 225 V HN 0.739 nan 8.190 nan 0.000 0.444 226 E N 2.431 122.602 120.200 -0.048 0.000 2.218 226 E HA 0.622 4.972 4.350 -0.000 0.000 0.263 226 E C -1.940 174.514 176.600 -0.243 0.000 0.879 226 E CA -0.414 55.916 56.400 -0.115 0.000 0.762 226 E CB 2.141 31.785 29.700 -0.094 0.000 1.166 226 E HN 0.478 nan 8.360 nan 0.000 0.415 227 V N 4.380 124.127 119.914 -0.279 0.000 2.581 227 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 227 V C -0.273 175.530 176.094 -0.486 0.000 1.041 227 V CA -0.917 61.115 62.300 -0.447 0.000 0.907 227 V CB 1.795 33.350 31.823 -0.447 0.000 0.994 227 V HN 0.663 nan 8.190 nan 0.000 0.442 228 N N 2.921 121.220 118.700 -0.669 0.000 2.371 228 N HA 0.481 5.221 4.740 -0.000 0.000 0.291 228 N C -1.646 173.565 175.510 -0.498 0.000 1.053 228 N CA -0.321 52.446 53.050 -0.471 0.000 0.870 228 N CB 2.404 40.601 38.487 -0.484 0.000 1.503 228 N HN 0.476 nan 8.380 nan 0.000 0.485 229 F N 2.986 122.854 119.950 -0.135 0.000 2.334 229 F HA 0.452 4.979 4.527 0.000 0.000 0.367 229 F C 1.072 176.884 175.800 0.019 0.000 1.115 229 F CA -0.845 57.059 58.000 -0.161 0.000 1.116 229 F CB 0.510 39.221 39.000 -0.482 0.000 1.230 229 F HN 0.306 nan 8.300 nan 0.000 0.484 230 I N -1.602 119.105 120.570 0.228 0.000 2.947 230 I HA 0.616 4.786 4.170 -0.000 0.000 0.314 230 I C -0.392 175.856 176.117 0.219 0.000 1.028 230 I CA -1.025 60.421 61.300 0.244 0.000 1.077 230 I CB 1.545 39.723 38.000 0.297 0.000 1.274 230 I HN 0.256 nan 8.210 nan 0.000 0.485 231 D N 1.439 121.953 120.400 0.191 0.000 2.362 231 D HA -0.003 4.637 4.640 -0.000 0.000 0.242 231 D C 1.042 177.445 176.300 0.171 0.000 1.132 231 D CA 0.031 54.124 54.000 0.156 0.000 0.907 231 D CB 1.163 42.038 40.800 0.125 0.000 1.195 231 D HN 0.742 nan 8.370 nan 0.000 0.429 232 E N 2.007 122.286 120.200 0.131 0.000 2.204 232 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 232 E C 1.494 178.200 176.600 0.177 0.000 0.990 232 E CA 0.939 57.420 56.400 0.135 0.000 0.821 232 E CB 0.008 29.750 29.700 0.070 0.000 0.750 232 E HN 0.557 nan 8.360 nan 0.000 0.477 233 A N -0.012 122.889 122.820 0.135 0.000 1.968 233 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 233 A C 2.272 179.928 177.584 0.120 0.000 1.169 233 A CA 1.512 53.616 52.037 0.111 0.000 0.638 233 A CB -0.478 18.568 19.000 0.076 0.000 0.812 233 A HN 0.263 nan 8.150 nan 0.000 0.446 234 T N -0.962 113.680 114.554 0.146 0.000 2.904 234 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 234 T C 1.555 176.370 174.700 0.192 0.000 1.059 234 T CA 1.307 63.489 62.100 0.135 0.000 1.137 234 T CB -0.328 68.633 68.868 0.154 0.000 0.879 234 T HN 0.467 nan 8.240 nan 0.000 0.467 235 F N 2.522 122.548 119.950 0.127 0.000 2.084 235 F HA -0.089 4.438 4.527 -0.000 0.000 0.296 235 F C 1.907 177.774 175.800 0.112 0.000 1.111 235 F CA 1.271 59.370 58.000 0.166 0.000 1.224 235 F CB -0.166 38.896 39.000 0.103 0.000 0.991 235 F HN 0.024 nan 8.300 nan 0.000 0.471 236 D N -0.401 120.164 120.400 0.275 0.000 2.218 236 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 236 D C 2.398 178.696 176.300 -0.003 0.000 0.976 236 D CA 1.570 55.655 54.000 0.142 0.000 0.853 236 D CB -0.405 40.489 40.800 0.157 0.000 0.939 236 D HN 0.432 nan 8.370 nan 0.000 0.481 237 S N -0.505 115.179 115.700 -0.026 0.000 2.470 237 S HA 0.065 4.535 4.470 -0.000 0.000 0.222 237 S C 1.479 175.975 174.600 -0.173 0.000 1.024 237 S CA 0.066 58.221 58.200 -0.075 0.000 0.931 237 S CB 0.216 63.389 63.200 -0.044 0.000 0.791 237 S HN 0.175 nan 8.310 nan 0.000 0.513 238 E N -0.063 119.969 120.200 -0.281 0.000 2.539 238 E HA 0.153 4.503 4.350 -0.000 0.000 0.215 238 E C -0.218 175.851 176.600 -0.884 0.000 0.965 238 E CA 0.024 56.098 56.400 -0.543 0.000 1.019 238 E CB 0.351 29.678 29.700 -0.621 0.000 1.059 238 E HN 0.619 nan 8.360 nan 0.000 0.496 239 H N 0.396 119.204 119.070 -0.437 0.000 2.676 239 H HA 0.161 4.716 4.556 -0.000 0.000 0.238 239 H C 0.705 175.717 175.328 -0.527 0.000 1.276 239 H CA 0.265 56.002 56.048 -0.517 0.000 0.983 239 H CB 0.567 29.854 29.762 -0.792 0.000 2.000 239 H HN 0.086 nan 8.280 nan 0.000 0.584 240 T N -3.039 111.365 114.554 -0.249 0.000 2.990 240 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 240 T C 1.468 176.127 174.700 -0.069 0.000 1.041 240 T CA 0.133 62.152 62.100 -0.135 0.000 1.010 240 T CB 0.705 69.523 68.868 -0.082 0.000 1.003 240 T HN 0.255 nan 8.240 nan 0.000 0.499 241 G N 1.523 110.277 108.800 -0.076 0.000 2.631 241 G HA2 0.504 4.464 3.960 -0.000 0.000 0.271 241 G HA3 0.504 4.464 3.960 -0.000 0.000 0.271 241 G C -0.069 174.835 174.900 0.007 0.000 1.302 241 G CA -0.664 44.414 45.100 -0.036 0.000 1.002 241 G HN 0.448 nan 8.290 nan 0.000 0.519 242 M N 1.752 121.366 119.600 0.024 0.000 3.287 242 M HA 0.209 4.689 4.480 -0.000 0.000 0.336 242 M C -2.596 173.748 176.300 0.072 0.000 1.573 242 M CA -1.188 54.147 55.300 0.058 0.000 0.609 242 M CB 2.016 34.655 32.600 0.065 0.000 1.421 242 M HN 0.311 nan 8.290 nan 0.000 0.476 243 P HA 0.276 nan 4.420 nan 0.000 0.274 243 P C -0.749 176.597 177.300 0.078 0.000 1.246 243 P CA 0.395 63.518 63.100 0.038 0.000 0.795 243 P CB 1.433 33.138 31.700 0.008 0.000 1.006 244 H N -1.516 117.519 119.070 -0.057 0.000 2.848 244 H HA 0.538 5.094 4.556 -0.000 0.000 0.264 244 H C -0.206 174.940 175.328 -0.303 0.000 1.474 244 H CA 0.674 56.673 56.048 -0.081 0.000 1.149 244 H CB 1.215 30.971 29.762 -0.009 0.000 1.843 244 H HN 0.839 nan 8.280 nan 0.000 0.583 245 G N -1.193 107.511 108.800 -0.161 0.000 2.350 245 G HA2 0.512 4.472 3.960 -0.000 0.000 0.282 245 G HA3 0.512 4.472 3.960 -0.000 0.000 0.282 245 G C -0.666 174.274 174.900 0.066 0.000 1.314 245 G CA 0.194 45.043 45.100 -0.419 0.000 0.915 245 G HN 1.297 nan 8.290 nan 0.000 0.499 246 G N -1.938 107.014 108.800 0.253 0.000 2.342 246 G HA2 0.633 4.593 3.960 -0.000 0.000 0.297 246 G HA3 0.633 4.593 3.960 -0.000 0.000 0.297 246 G C -1.884 173.234 174.900 0.364 0.000 1.313 246 G CA -0.539 44.895 45.100 0.556 0.000 0.830 246 G HN 1.013 nan 8.290 nan 0.000 0.506 247 H N -0.989 118.153 119.070 0.120 0.000 2.667 247 H HA 0.546 5.102 4.556 -0.000 0.000 0.353 247 H C -1.192 174.040 175.328 -0.160 0.000 1.072 247 H CA -0.539 55.484 56.048 -0.041 0.000 1.214 247 H CB 2.620 32.352 29.762 -0.050 0.000 1.600 247 H HN 0.307 nan 8.280 nan 0.000 0.527 248 V N 5.804 125.629 119.914 -0.149 0.000 2.350 248 V HA 0.306 4.426 4.120 -0.000 0.000 0.285 248 V C 0.119 176.238 176.094 0.041 0.000 1.014 248 V CA -0.422 61.781 62.300 -0.162 0.000 0.831 248 V CB 1.157 32.795 31.823 -0.309 0.000 1.000 248 V HN 0.547 nan 8.190 nan 0.000 0.433 249 I N 4.133 124.787 120.570 0.139 0.000 2.406 249 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 249 I C -0.036 176.173 176.117 0.153 0.000 0.999 249 I CA -0.056 61.339 61.300 0.158 0.000 1.124 249 I CB 2.212 40.332 38.000 0.201 0.000 1.289 249 I HN 0.509 nan 8.210 nan 0.000 0.441 250 T N 3.247 117.870 114.554 0.115 0.000 2.886 250 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 250 T C -0.274 174.501 174.700 0.125 0.000 1.012 250 T CA -0.694 61.474 62.100 0.112 0.000 0.982 250 T CB 1.946 70.842 68.868 0.046 0.000 1.018 250 T HN 0.720 nan 8.240 nan 0.000 0.451 251 T N -0.688 113.959 114.554 0.154 0.000 2.906 251 T HA 0.908 5.258 4.350 -0.000 0.000 0.295 251 T C -0.351 174.457 174.700 0.181 0.000 1.075 251 T CA -0.983 61.209 62.100 0.153 0.000 1.005 251 T CB 2.184 71.131 68.868 0.131 0.000 1.136 251 T HN 0.945 nan 8.240 nan 0.000 0.498 252 G N 0.292 109.208 108.800 0.192 0.000 2.755 252 G HA2 0.505 4.465 3.960 -0.000 0.000 0.297 252 G HA3 0.505 4.465 3.960 -0.000 0.000 0.297 252 G C -2.130 172.911 174.900 0.235 0.000 1.441 252 G CA -0.775 44.447 45.100 0.204 0.000 0.964 252 G HN 0.935 nan 8.290 nan 0.000 0.540 253 D N -0.018 120.489 120.400 0.178 0.000 2.168 253 D HA 0.546 5.186 4.640 -0.000 0.000 0.246 253 D C 1.097 177.518 176.300 0.202 0.000 1.050 253 D CA -0.284 53.816 54.000 0.168 0.000 0.857 253 D CB 1.326 42.175 40.800 0.083 0.000 1.169 253 D HN 0.353 nan 8.370 nan 0.000 0.453 254 T N 0.786 115.511 114.554 0.285 0.000 3.293 254 T HA 0.480 4.830 4.350 -0.000 0.000 0.276 254 T C 0.741 175.604 174.700 0.273 0.000 1.003 254 T CA -0.172 62.096 62.100 0.280 0.000 0.916 254 T CB 0.137 69.215 68.868 0.351 0.000 1.134 254 T HN 0.656 nan 8.240 nan 0.000 0.530 255 G N 0.011 108.902 108.800 0.152 0.000 2.919 255 G HA2 0.377 4.337 3.960 -0.000 0.000 0.225 255 G HA3 0.377 4.337 3.960 -0.000 0.000 0.225 255 G C 0.806 175.614 174.900 -0.154 0.000 1.117 255 G CA -0.129 45.011 45.100 0.067 0.000 1.033 255 G HN 1.676 nan 8.290 nan 0.000 0.532 256 G N -1.477 107.186 108.800 -0.229 0.000 2.143 256 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.249 256 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.249 256 G C 0.090 174.545 174.900 -0.740 0.000 0.981 256 G CA 0.641 45.453 45.100 -0.480 0.000 0.665 256 G HN 1.515 nan 8.290 nan 0.000 0.528 257 F N 0.400 120.342 119.950 -0.014 0.000 2.507 257 F HA 0.577 5.104 4.527 0.000 0.000 0.328 257 F C 0.078 175.765 175.800 -0.188 0.000 1.136 257 F CA -1.605 56.337 58.000 -0.097 0.000 0.930 257 F CB 1.809 40.786 39.000 -0.037 0.000 1.166 257 F HN 0.072 nan 8.300 nan 0.000 0.436 258 N N 1.252 119.879 118.700 -0.122 0.000 2.456 258 N HA 0.543 5.283 4.740 -0.000 0.000 0.296 258 N C -1.577 173.696 175.510 -0.395 0.000 1.102 258 N CA -0.555 52.412 53.050 -0.139 0.000 0.924 258 N CB 0.790 39.251 38.487 -0.042 0.000 1.186 258 N HN 0.545 nan 8.380 nan 0.000 0.492 259 H N -0.369 118.753 119.070 0.088 0.000 2.667 259 H HA 0.403 4.958 4.556 -0.000 0.000 0.353 259 H C -0.970 174.395 175.328 0.061 0.000 1.072 259 H CA -0.663 55.426 56.048 0.069 0.000 1.214 259 H CB 1.896 31.695 29.762 0.063 0.000 1.600 259 H HN 0.305 nan 8.280 nan 0.000 0.527 260 T N 2.990 117.632 114.554 0.147 0.000 2.792 260 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 260 T C -0.533 174.223 174.700 0.092 0.000 0.990 260 T CA -0.710 61.453 62.100 0.104 0.000 0.960 260 T CB 0.984 69.891 68.868 0.066 0.000 0.939 260 T HN 0.232 nan 8.240 nan 0.000 0.439 261 V N 3.567 123.532 119.914 0.085 0.000 2.378 261 V HA 0.506 4.626 4.120 -0.000 0.000 0.288 261 V C -0.042 176.096 176.094 0.074 0.000 1.016 261 V CA -0.697 61.644 62.300 0.068 0.000 0.840 261 V CB 1.431 33.285 31.823 0.052 0.000 0.994 261 V HN 0.876 nan 8.190 nan 0.000 0.431 262 E N 3.699 123.943 120.200 0.073 0.000 2.224 262 E HA 0.451 4.801 4.350 -0.000 0.000 0.265 262 E C -2.092 174.567 176.600 0.098 0.000 0.878 262 E CA -0.725 55.721 56.400 0.077 0.000 0.759 262 E CB 2.044 31.777 29.700 0.055 0.000 1.164 262 E HN 0.639 nan 8.360 nan 0.000 0.414 263 Y N 5.683 125.947 120.300 -0.061 0.000 2.328 263 Y HA 0.488 5.038 4.550 0.000 0.000 0.336 263 Y C -1.205 174.620 175.900 -0.126 0.000 0.960 263 Y CA -0.667 57.392 58.100 -0.067 0.000 1.134 263 Y CB 0.685 39.115 38.460 -0.050 0.000 1.166 263 Y HN 0.442 nan 8.280 nan 0.000 0.464 264 I N 7.155 127.409 120.570 -0.527 0.000 2.530 264 I HA 0.430 4.600 4.170 -0.000 0.000 0.297 264 I C -1.087 174.700 176.117 -0.550 0.000 1.011 264 I CA -0.981 59.991 61.300 -0.547 0.000 1.107 264 I CB 2.032 39.728 38.000 -0.506 0.000 1.285 264 I HN 0.481 nan 8.210 nan 0.000 0.436 265 L N 5.968 126.964 121.223 -0.379 0.000 2.404 265 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 265 L C -0.897 175.748 176.870 -0.375 0.000 0.980 265 L CA -0.823 53.770 54.840 -0.411 0.000 0.836 265 L CB 1.681 43.493 42.059 -0.412 0.000 1.238 265 L HN 0.419 nan 8.230 nan 0.000 0.408 266 K N 5.905 126.086 120.400 -0.365 0.000 2.389 266 K HA 0.575 4.895 4.320 -0.000 0.000 0.261 266 K C -0.942 175.470 176.600 -0.314 0.000 1.014 266 K CA -0.325 55.800 56.287 -0.269 0.000 0.920 266 K CB 1.880 34.265 32.500 -0.191 0.000 1.149 266 K HN 0.499 nan 8.250 nan 0.000 0.444 267 L N 2.562 123.594 121.223 -0.319 0.000 2.305 267 L HA 0.323 4.663 4.340 -0.000 0.000 0.284 267 L C 0.666 177.451 176.870 -0.141 0.000 1.013 267 L CA -0.765 53.903 54.840 -0.288 0.000 0.819 267 L CB 1.423 43.231 42.059 -0.419 0.000 1.227 267 L HN 0.363 nan 8.230 nan 0.000 0.417 268 D N 1.273 121.615 120.400 -0.096 0.000 2.149 268 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 268 D C 0.747 177.030 176.300 -0.028 0.000 0.972 268 D CA 1.369 55.334 54.000 -0.060 0.000 0.835 268 D CB 0.318 41.087 40.800 -0.051 0.000 0.966 268 D HN 0.356 nan 8.370 nan 0.000 0.476 269 R N 0.538 121.033 120.500 -0.008 0.000 2.500 269 R HA 0.134 4.474 4.340 -0.000 0.000 0.299 269 R C 0.640 176.977 176.300 0.062 0.000 1.038 269 R CA -0.435 55.681 56.100 0.027 0.000 0.903 269 R CB 0.730 31.045 30.300 0.024 0.000 1.177 269 R HN -0.230 nan 8.270 nan 0.000 0.455 270 N N 5.096 123.854 118.700 0.096 0.000 2.011 270 N HA -0.126 4.614 4.740 -0.000 0.000 0.199 270 N C -1.027 174.615 175.510 0.221 0.000 1.047 270 N CA 1.938 55.093 53.050 0.175 0.000 0.863 270 N CB -0.529 38.132 38.487 0.290 0.000 1.056 270 N HN 0.479 nan 8.380 nan 0.000 0.427 271 P HA -0.097 nan 4.420 nan 0.000 0.219 271 P C 0.518 177.876 177.300 0.097 0.000 1.146 271 P CA 1.364 64.539 63.100 0.124 0.000 0.808 271 P CB -0.047 31.692 31.700 0.065 0.000 0.779 272 D N -0.947 119.508 120.400 0.092 0.000 2.097 272 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 272 D C 1.683 178.040 176.300 0.096 0.000 0.984 272 D CA 0.865 54.906 54.000 0.067 0.000 0.826 272 D CB -0.987 39.850 40.800 0.061 0.000 0.973 272 D HN 0.107 nan 8.370 nan 0.000 0.460 273 F N 0.986 120.948 119.950 0.021 0.000 2.259 273 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 273 F C 2.258 178.129 175.800 0.119 0.000 1.088 273 F CA 1.096 59.117 58.000 0.035 0.000 1.358 273 F CB -0.277 38.700 39.000 -0.038 0.000 1.040 273 F HN -0.136 nan 8.300 nan 0.000 0.505 274 T N 0.279 114.987 114.554 0.257 0.000 2.746 274 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 274 T C 2.242 176.966 174.700 0.041 0.000 1.039 274 T CA 1.325 63.556 62.100 0.218 0.000 1.142 274 T CB -0.747 68.269 68.868 0.246 0.000 0.866 274 T HN 0.331 nan 8.240 nan 0.000 0.444 275 A N 1.509 124.326 122.820 -0.004 0.000 1.902 275 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 275 A C 2.605 180.108 177.584 -0.135 0.000 1.181 275 A CA 1.912 53.899 52.037 -0.083 0.000 0.623 275 A CB -0.870 18.073 19.000 -0.093 0.000 0.818 275 A HN 0.452 nan 8.150 nan 0.000 0.443 276 S N -0.262 115.338 115.700 -0.166 0.000 2.370 276 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 276 S C 2.319 176.808 174.600 -0.185 0.000 1.033 276 S CA 1.591 59.665 58.200 -0.210 0.000 1.011 276 S CB -0.459 62.556 63.200 -0.309 0.000 0.852 276 S HN 0.703 nan 8.310 nan 0.000 0.457 277 S N 1.028 116.609 115.700 -0.199 0.000 2.355 277 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 277 S C 2.083 176.825 174.600 0.237 0.000 1.031 277 S CA 1.487 59.693 58.200 0.010 0.000 0.993 277 S CB -0.470 62.770 63.200 0.066 0.000 0.859 277 S HN 0.571 nan 8.310 nan 0.000 0.453 278 Q N 0.020 119.914 119.800 0.156 0.000 2.135 278 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 278 Q C 2.105 178.266 176.000 0.268 0.000 0.981 278 Q CA 1.858 57.793 55.803 0.220 0.000 0.856 278 Q CB -0.240 28.564 28.738 0.110 0.000 0.902 278 Q HN 0.678 nan 8.270 nan 0.000 0.425 279 I N 0.256 120.852 120.570 0.044 0.000 2.202 279 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 279 I C 2.430 178.631 176.117 0.141 0.000 1.091 279 I CA 0.885 62.206 61.300 0.034 0.000 1.368 279 I CB -0.418 37.482 38.000 -0.168 0.000 1.058 279 I HN 0.260 nan 8.210 nan 0.000 0.410 280 A N 0.690 123.525 122.820 0.024 0.000 1.908 280 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 280 A C 2.029 179.544 177.584 -0.116 0.000 1.181 280 A CA 1.632 53.612 52.037 -0.096 0.000 0.627 280 A CB -0.974 17.883 19.000 -0.238 0.000 0.818 280 A HN 0.363 nan 8.150 nan 0.000 0.445 281 F N 0.199 120.195 119.950 0.078 0.000 2.407 281 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 281 F C 2.499 178.363 175.800 0.106 0.000 1.097 281 F CA 0.743 58.791 58.000 0.079 0.000 1.422 281 F CB -0.532 38.518 39.000 0.084 0.000 1.067 281 F HN 0.283 nan 8.300 nan 0.000 0.539 282 G N -0.375 108.628 108.800 0.338 0.000 2.421 282 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 282 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 282 G C 1.788 176.779 174.900 0.151 0.000 1.143 282 G CA 0.480 45.726 45.100 0.243 0.000 0.784 282 G HN 0.266 nan 8.290 nan 0.000 0.541 283 R N 0.497 121.079 120.500 0.135 0.000 2.075 283 R HA 0.098 4.438 4.340 -0.000 0.000 0.232 283 R C 2.787 179.129 176.300 0.069 0.000 1.126 283 R CA 1.406 57.555 56.100 0.081 0.000 0.963 283 R CB -0.372 29.947 30.300 0.031 0.000 0.858 283 R HN 0.238 nan 8.270 nan 0.000 0.435 284 A N 0.875 123.711 122.820 0.026 0.000 1.902 284 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 284 A C 2.368 179.964 177.584 0.020 0.000 1.181 284 A CA 1.646 53.672 52.037 -0.018 0.000 0.623 284 A CB -0.768 18.212 19.000 -0.034 0.000 0.818 284 A HN 0.547 nan 8.150 nan 0.000 0.443 285 A N -1.072 121.798 122.820 0.084 0.000 1.933 285 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 285 A C 2.006 179.622 177.584 0.053 0.000 1.175 285 A CA 2.081 54.161 52.037 0.071 0.000 0.628 285 A CB -0.820 18.238 19.000 0.096 0.000 0.814 285 A HN 0.782 nan 8.150 nan 0.000 0.444 286 H N -0.476 118.591 119.070 -0.006 0.000 2.357 286 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 286 H C 2.237 177.557 175.328 -0.013 0.000 1.082 286 H CA 1.861 57.904 56.048 -0.009 0.000 1.342 286 H CB -0.044 29.715 29.762 -0.006 0.000 1.389 286 H HN 0.418 nan 8.280 nan 0.000 0.511 287 R N -0.565 119.944 120.500 0.016 0.000 2.115 287 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 287 R C 2.340 178.585 176.300 -0.093 0.000 1.111 287 R CA 1.612 57.689 56.100 -0.038 0.000 0.976 287 R CB -0.080 30.213 30.300 -0.012 0.000 0.870 287 R HN 0.411 nan 8.270 nan 0.000 0.445 288 M N 0.239 119.779 119.600 -0.101 0.000 2.229 288 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 288 M C 2.293 178.533 176.300 -0.101 0.000 1.063 288 M CA 1.392 56.618 55.300 -0.123 0.000 1.114 288 M CB -0.052 32.442 32.600 -0.177 0.000 1.387 288 M HN 0.007 nan 8.290 nan 0.000 0.420 289 K N 0.046 120.379 120.400 -0.112 0.000 2.103 289 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 289 K C 1.966 178.490 176.600 -0.126 0.000 1.052 289 K CA 0.968 57.192 56.287 -0.105 0.000 0.945 289 K CB 0.179 32.602 32.500 -0.128 0.000 0.722 289 K HN 0.246 nan 8.250 nan 0.000 0.443 290 Q N 0.589 120.280 119.800 -0.181 0.000 2.224 290 Q HA -0.148 4.192 4.340 -0.000 0.000 0.203 290 Q C 1.360 177.319 176.000 -0.068 0.000 0.970 290 Q CA 1.327 57.048 55.803 -0.136 0.000 0.865 290 Q CB 0.046 28.698 28.738 -0.144 0.000 0.922 290 Q HN 0.511 nan 8.270 nan 0.000 0.445 291 Q N -0.853 118.911 119.800 -0.059 0.000 2.365 291 Q HA 0.168 4.508 4.340 -0.000 0.000 0.203 291 Q C 0.625 176.610 176.000 -0.025 0.000 0.929 291 Q CA 0.397 56.181 55.803 -0.032 0.000 0.948 291 Q CB 0.458 29.180 28.738 -0.027 0.000 1.043 291 Q HN 0.514 nan 8.270 nan 0.000 0.505 292 G N 0.550 109.333 108.800 -0.028 0.000 2.176 292 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 292 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 292 G C -0.001 174.901 174.900 0.004 0.000 0.979 292 G CA -0.203 44.889 45.100 -0.012 0.000 0.641 292 G HN 0.345 nan 8.290 nan 0.000 0.530 293 Q N 0.289 120.091 119.800 0.003 0.000 2.260 293 Q HA 0.666 5.006 4.340 -0.000 0.000 0.238 293 Q C 0.326 176.387 176.000 0.101 0.000 0.948 293 Q CA 0.290 56.125 55.803 0.053 0.000 0.895 293 Q CB 1.595 30.334 28.738 0.002 0.000 1.218 293 Q HN 0.763 nan 8.270 nan 0.000 0.470 294 S N -0.881 114.928 115.700 0.182 0.000 2.596 294 S HA 0.913 5.383 4.470 -0.000 0.000 0.270 294 S C -0.329 174.350 174.600 0.132 0.000 1.155 294 S CA -0.277 58.013 58.200 0.150 0.000 0.827 294 S CB 1.883 65.112 63.200 0.048 0.000 1.130 294 S HN 1.130 nan 8.310 nan 0.000 0.467 295 G N -0.082 108.715 108.800 -0.005 0.000 2.434 295 G HA2 0.492 4.452 3.960 -0.000 0.000 0.671 295 G HA3 0.492 4.452 3.960 -0.000 0.000 0.671 295 G C -0.402 174.272 174.900 -0.377 0.000 1.280 295 G CA -0.218 44.741 45.100 -0.235 0.000 0.975 295 G HN 1.932 nan 8.290 nan 0.000 0.510 296 A N -0.576 121.908 122.820 -0.560 0.000 2.312 296 A HA 0.937 5.257 4.320 -0.000 0.000 0.326 296 A C -0.806 176.329 177.584 -0.749 0.000 1.172 296 A CA -0.311 51.454 52.037 -0.454 0.000 0.821 296 A CB 0.619 19.435 19.000 -0.307 0.000 1.166 296 A HN 1.370 nan 8.150 nan 0.000 0.493 297 F N 0.204 120.127 119.950 -0.044 0.000 2.578 297 F HA 0.517 5.043 4.527 -0.000 0.000 0.311 297 F C 0.906 176.682 175.800 -0.041 0.000 1.094 297 F CA -0.366 57.616 58.000 -0.031 0.000 0.923 297 F CB 2.429 41.423 39.000 -0.010 0.000 1.230 297 F HN 0.679 nan 8.300 nan 0.000 0.450 298 T N -1.891 112.742 114.554 0.133 0.000 2.847 298 T HA 0.325 4.675 4.350 -0.000 0.000 0.279 298 T C 1.198 175.910 174.700 0.020 0.000 0.984 298 T CA -0.286 61.836 62.100 0.038 0.000 0.988 298 T CB 1.354 70.236 68.868 0.024 0.000 1.040 298 T HN 0.647 nan 8.240 nan 0.000 0.528 299 V N -0.429 119.433 119.914 -0.087 0.000 3.026 299 V HA -0.005 4.115 4.120 -0.000 0.000 0.265 299 V C 1.990 178.123 176.094 0.064 0.000 1.121 299 V CA 1.107 63.355 62.300 -0.087 0.000 1.142 299 V CB -1.437 30.243 31.823 -0.238 0.000 0.730 299 V HN 0.803 nan 8.190 nan 0.000 0.503 300 L N 0.055 121.297 121.223 0.032 0.000 2.395 300 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 300 L C 2.267 179.150 176.870 0.022 0.000 1.130 300 L CA 1.152 55.996 54.840 0.007 0.000 0.826 300 L CB -0.456 41.596 42.059 -0.012 0.000 0.941 300 L HN 0.394 nan 8.230 nan 0.000 0.451 301 E N 0.022 120.264 120.200 0.070 0.000 2.463 301 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 301 E C 0.040 176.651 176.600 0.019 0.000 1.041 301 E CA -0.157 56.288 56.400 0.076 0.000 0.879 301 E CB 0.781 30.599 29.700 0.196 0.000 0.997 301 E HN 0.252 nan 8.360 nan 0.000 0.478 302 V N -1.391 118.552 119.914 0.049 0.000 2.459 302 V HA 0.757 4.877 4.120 -0.000 0.000 0.295 302 V C -0.079 176.024 176.094 0.016 0.000 1.029 302 V CA -1.135 61.170 62.300 0.008 0.000 0.874 302 V CB 1.395 33.271 31.823 0.089 0.000 0.985 302 V HN 0.038 nan 8.190 nan 0.000 0.438 303 A N 5.799 128.593 122.820 -0.044 0.000 2.440 303 A HA 0.587 4.907 4.320 -0.000 0.000 0.251 303 A C -1.096 176.458 177.584 -0.050 0.000 1.089 303 A CA -0.927 51.119 52.037 0.015 0.000 0.779 303 A CB 0.012 19.076 19.000 0.108 0.000 1.022 303 A HN 0.847 nan 8.150 nan 0.000 0.492 304 P HA -0.271 nan 4.420 nan 0.000 0.216 304 P C 1.226 178.522 177.300 -0.006 0.000 1.157 304 P CA 2.285 65.415 63.100 0.050 0.000 0.880 304 P CB -0.240 31.538 31.700 0.129 0.000 0.791 305 Y N -0.839 119.460 120.300 -0.002 0.000 2.256 305 Y HA -0.131 4.418 4.550 -0.000 0.000 0.288 305 Y C 1.854 177.738 175.900 -0.027 0.000 1.155 305 Y CA 0.888 58.980 58.100 -0.013 0.000 1.203 305 Y CB -1.860 36.597 38.460 -0.005 0.000 0.980 305 Y HN -0.140 nan 8.280 nan 0.000 0.530 306 L N 0.455 121.198 121.223 -0.799 0.000 2.447 306 L HA -0.169 4.171 4.340 -0.000 0.000 0.225 306 L C 2.023 178.721 176.870 -0.286 0.000 1.148 306 L CA 0.782 55.257 54.840 -0.607 0.000 0.808 306 L CB -0.376 41.324 42.059 -0.598 0.000 0.928 306 L HN 0.427 nan 8.230 nan 0.000 0.448 307 L N -1.998 119.072 121.223 -0.255 0.000 2.477 307 L HA 0.064 4.404 4.340 -0.000 0.000 0.220 307 L C 1.371 178.156 176.870 -0.141 0.000 1.106 307 L CA 0.035 54.724 54.840 -0.251 0.000 0.851 307 L CB -0.133 41.697 42.059 -0.382 0.000 0.994 307 L HN 0.079 nan 8.230 nan 0.000 0.462 308 S N 1.004 116.656 115.700 -0.081 0.000 2.565 308 S HA 0.236 4.706 4.470 -0.000 0.000 0.274 308 S C -1.353 173.245 174.600 -0.003 0.000 1.309 308 S CA -1.291 56.892 58.200 -0.027 0.000 1.043 308 S CB 1.075 64.283 63.200 0.012 0.000 0.939 308 S HN -0.005 nan 8.310 nan 0.000 0.504 309 P HA 0.095 nan 4.420 nan 0.000 0.241 309 P C -0.123 177.190 177.300 0.022 0.000 1.191 309 P CA 0.365 63.471 63.100 0.010 0.000 0.771 309 P CB 0.217 31.919 31.700 0.003 0.000 0.929 310 E N 0.809 121.025 120.200 0.027 0.000 2.312 310 E HA 0.199 4.549 4.350 -0.000 0.000 0.259 310 E C 0.308 176.937 176.600 0.048 0.000 1.122 310 E CA -0.593 55.826 56.400 0.032 0.000 0.922 310 E CB 0.591 30.308 29.700 0.029 0.000 1.109 310 E HN 0.201 nan 8.360 nan 0.000 0.442 311 N N 0.909 119.634 118.700 0.040 0.000 2.525 311 N HA -0.022 4.718 4.740 -0.000 0.000 0.271 311 N C 1.065 176.601 175.510 0.044 0.000 1.194 311 N CA -0.320 52.757 53.050 0.044 0.000 0.964 311 N CB 1.060 39.561 38.487 0.025 0.000 1.126 311 N HN 0.232 nan 8.380 nan 0.000 0.452 312 L N 2.082 123.331 121.223 0.042 0.000 2.079 312 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 312 L C 1.375 178.222 176.870 -0.039 0.000 1.081 312 L CA 1.946 56.777 54.840 -0.015 0.000 0.752 312 L CB -0.530 41.432 42.059 -0.161 0.000 0.896 312 L HN 0.512 nan 8.230 nan 0.000 0.433 313 D N -0.268 120.114 120.400 -0.030 0.000 2.117 313 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 313 D C 1.794 178.086 176.300 -0.013 0.000 0.987 313 D CA 1.394 55.378 54.000 -0.027 0.000 0.829 313 D CB -0.170 40.618 40.800 -0.020 0.000 0.961 313 D HN 0.420 nan 8.370 nan 0.000 0.460 314 D N -0.251 120.148 120.400 -0.001 0.000 2.144 314 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 314 D C 2.089 178.392 176.300 0.005 0.000 0.978 314 D CA 0.234 54.236 54.000 0.004 0.000 0.833 314 D CB -0.133 40.673 40.800 0.010 0.000 0.961 314 D HN 0.095 nan 8.370 nan 0.000 0.470 315 L N 0.803 122.032 121.223 0.011 0.000 1.994 315 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 315 L C 2.402 179.274 176.870 0.003 0.000 1.071 315 L CA 1.172 56.022 54.840 0.016 0.000 0.745 315 L CB -0.847 41.234 42.059 0.036 0.000 0.892 315 L HN 0.063 nan 8.230 nan 0.000 0.431 316 I N -0.848 119.715 120.570 -0.012 0.000 2.163 316 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 316 I C 2.465 178.575 176.117 -0.013 0.000 1.085 316 I CA 1.363 62.651 61.300 -0.019 0.000 1.347 316 I CB -0.520 37.457 38.000 -0.038 0.000 1.044 316 I HN 0.238 nan 8.210 nan 0.000 0.408 317 A N 0.124 122.938 122.820 -0.011 0.000 2.014 317 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 317 A C 2.443 180.025 177.584 -0.004 0.000 1.163 317 A CA 1.387 53.419 52.037 -0.008 0.000 0.652 317 A CB -0.390 18.605 19.000 -0.007 0.000 0.808 317 A HN 0.391 nan 8.150 nan 0.000 0.449 318 R N -1.107 119.392 120.500 -0.001 0.000 2.142 318 R HA 0.016 4.356 4.340 -0.000 0.000 0.204 318 R C 0.466 176.768 176.300 0.003 0.000 1.059 318 R CA 0.965 57.066 56.100 0.002 0.000 1.055 318 R CB 0.243 30.545 30.300 0.004 0.000 0.976 318 R HN 0.369 nan 8.270 nan 0.000 0.483 319 D N 0.363 120.766 120.400 0.005 0.000 2.389 319 D HA 0.080 4.719 4.640 -0.000 0.000 0.206 319 D C 0.620 176.922 176.300 0.004 0.000 1.055 319 D CA 0.125 54.129 54.000 0.007 0.000 0.856 319 D CB 0.863 41.671 40.800 0.014 0.000 0.957 319 D HN -0.003 nan 8.370 nan 0.000 0.509 320 V N 0.000 119.914 119.914 0.000 0.000 2.409 320 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 320 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 320 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556