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 2dap_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 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 T N 1.046 115.632 114.554 0.054 0.000 3.418 2 T HA 0.530 4.877 4.350 -0.004 0.000 0.239 2 T C 0.249 174.989 174.700 0.066 0.000 0.905 2 T CA 0.320 62.468 62.100 0.081 0.000 0.929 2 T CB -1.009 67.912 68.868 0.088 0.000 1.121 2 T HN 0.833 nan 8.240 nan 0.000 0.608 3 N N 1.326 120.050 118.700 0.039 0.000 2.422 3 N HA 0.403 5.141 4.740 -0.004 0.000 0.264 3 N C -0.269 175.232 175.510 -0.016 0.000 1.063 3 N CA -0.518 52.544 53.050 0.019 0.000 0.959 3 N CB 0.478 38.977 38.487 0.021 0.000 1.087 3 N HN 0.372 nan 8.380 nan 0.000 0.483 4 I N 2.730 123.264 120.570 -0.060 0.000 2.494 4 I HA 0.079 4.247 4.170 -0.004 0.000 0.289 4 I C 0.657 176.717 176.117 -0.095 0.000 1.106 4 I CA -0.135 61.058 61.300 -0.179 0.000 1.369 4 I CB 0.232 38.082 38.000 -0.250 0.000 1.410 4 I HN 0.239 nan 8.210 nan 0.000 0.523 5 R N 5.642 126.089 120.500 -0.088 0.000 2.370 5 R HA 0.344 4.682 4.340 -0.004 0.000 0.309 5 R C -0.569 175.710 176.300 -0.034 0.000 1.059 5 R CA -0.078 56.008 56.100 -0.023 0.000 0.981 5 R CB 0.634 30.935 30.300 0.000 0.000 0.972 5 R HN 0.595 nan 8.270 nan 0.000 0.437 6 V N -0.154 119.774 119.914 0.024 0.000 2.914 6 V HA 0.994 5.112 4.120 -0.004 0.000 0.314 6 V C -0.576 175.592 176.094 0.123 0.000 1.084 6 V CA -1.074 61.243 62.300 0.029 0.000 0.963 6 V CB 2.158 34.048 31.823 0.112 0.000 1.025 6 V HN 0.750 nan 8.190 nan 0.000 0.432 7 A N 3.383 126.288 122.820 0.142 0.000 2.515 7 A HA 0.940 5.258 4.320 -0.004 0.000 0.296 7 A C -1.028 176.720 177.584 0.273 0.000 1.094 7 A CA -0.816 51.366 52.037 0.241 0.000 0.718 7 A CB 1.673 20.916 19.000 0.404 0.000 1.307 7 A HN 0.954 nan 8.150 nan 0.000 0.408 8 I N 0.916 121.643 120.570 0.261 0.000 2.441 8 I HA 0.462 4.630 4.170 -0.004 0.000 0.295 8 I C -0.823 175.411 176.117 0.195 0.000 0.994 8 I CA -0.941 60.505 61.300 0.244 0.000 1.144 8 I CB 2.070 40.191 38.000 0.202 0.000 1.314 8 I HN 0.286 nan 8.210 nan 0.000 0.445 9 V N 5.149 125.126 119.914 0.105 0.000 2.357 9 V HA 0.832 4.950 4.120 -0.004 0.000 0.284 9 V C 0.365 176.479 176.094 0.034 0.000 1.018 9 V CA -0.270 62.040 62.300 0.015 0.000 0.841 9 V CB 0.662 32.288 31.823 -0.330 0.000 0.991 9 V HN 1.088 nan 8.190 nan 0.000 0.437 10 G N 3.890 112.744 108.800 0.090 0.000 2.629 10 G HA2 -0.077 3.880 3.960 -0.004 0.000 0.686 10 G HA3 -0.077 3.880 3.960 -0.004 0.000 0.686 10 G C -1.182 173.844 174.900 0.211 0.000 1.232 10 G CA -0.378 44.790 45.100 0.114 0.000 0.803 10 G HN 1.065 nan 8.290 nan 0.000 0.638 11 Y N 1.509 121.812 120.300 0.004 0.000 2.712 11 Y HA 0.523 5.070 4.550 -0.004 0.000 0.287 11 Y C 1.046 176.945 175.900 -0.001 0.000 0.944 11 Y CA 0.503 58.601 58.100 -0.004 0.000 1.122 11 Y CB 0.090 38.539 38.460 -0.018 0.000 1.182 11 Y HN 1.063 nan 8.280 nan 0.000 0.632 12 G N 0.497 109.236 108.800 -0.101 0.000 2.829 12 G HA2 0.012 3.969 3.960 -0.004 0.000 0.173 12 G HA3 0.012 3.969 3.960 -0.004 0.000 0.173 12 G C 0.875 175.652 174.900 -0.206 0.000 1.476 12 G CA -0.182 44.839 45.100 -0.132 0.000 1.072 12 G HN 0.291 nan 8.290 nan 0.000 0.577 13 N N -0.707 117.923 118.700 -0.116 0.000 2.084 13 N HA -0.106 4.631 4.740 -0.004 0.000 0.190 13 N C 2.236 177.690 175.510 -0.093 0.000 1.030 13 N CA 0.963 53.953 53.050 -0.101 0.000 0.849 13 N CB -0.285 38.177 38.487 -0.041 0.000 1.012 13 N HN 0.224 nan 8.380 nan 0.000 0.423 14 L N 1.223 122.411 121.223 -0.057 0.000 2.017 14 L HA 0.003 4.340 4.340 -0.004 0.000 0.208 14 L C 2.209 179.044 176.870 -0.057 0.000 1.073 14 L CA 1.812 56.630 54.840 -0.036 0.000 0.745 14 L CB -1.143 40.911 42.059 -0.007 0.000 0.894 14 L HN 0.114 nan 8.230 nan 0.000 0.432 15 G N -1.163 107.600 108.800 -0.062 0.000 2.442 15 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.219 15 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.219 15 G C 1.849 176.707 174.900 -0.070 0.000 1.141 15 G CA 0.806 45.898 45.100 -0.014 0.000 0.763 15 G HN 0.366 nan 8.290 nan 0.000 0.554 16 R N 0.021 120.360 120.500 -0.269 0.000 2.115 16 R HA 0.021 4.359 4.340 -0.004 0.000 0.226 16 R C 2.818 179.058 176.300 -0.101 0.000 1.100 16 R CA 1.259 57.188 56.100 -0.285 0.000 0.980 16 R CB -0.058 29.993 30.300 -0.415 0.000 0.875 16 R HN 0.346 nan 8.270 nan 0.000 0.445 17 S N -0.372 115.278 115.700 -0.084 0.000 2.387 17 S HA -0.067 4.400 4.470 -0.004 0.000 0.226 17 S C 1.872 176.436 174.600 -0.060 0.000 1.026 17 S CA 0.962 59.131 58.200 -0.051 0.000 0.972 17 S CB 0.063 63.244 63.200 -0.032 0.000 0.814 17 S HN 0.089 nan 8.310 nan 0.000 0.477 18 V N 2.023 121.887 119.914 -0.082 0.000 2.343 18 V HA -0.196 3.922 4.120 -0.004 0.000 0.247 18 V C 2.488 178.533 176.094 -0.081 0.000 1.051 18 V CA 1.960 64.175 62.300 -0.142 0.000 1.036 18 V CB -0.609 31.088 31.823 -0.210 0.000 0.654 18 V HN 0.545 nan 8.190 nan 0.000 0.451 19 E N 1.189 121.388 120.200 -0.001 0.000 2.023 19 E HA -0.326 4.022 4.350 -0.004 0.000 0.196 19 E C 2.284 178.896 176.600 0.021 0.000 1.003 19 E CA 2.086 58.514 56.400 0.047 0.000 0.809 19 E CB -0.210 29.574 29.700 0.140 0.000 0.755 19 E HN 0.749 nan 8.360 nan 0.000 0.449 20 K N 0.314 120.720 120.400 0.011 0.000 2.209 20 K HA -0.133 4.185 4.320 -0.004 0.000 0.204 20 K C 2.139 178.733 176.600 -0.009 0.000 1.048 20 K CA 1.429 57.718 56.287 0.004 0.000 0.940 20 K CB -0.198 32.302 32.500 0.000 0.000 0.729 20 K HN 0.238 nan 8.250 nan 0.000 0.451 21 L N 0.816 122.023 121.223 -0.028 0.000 2.209 21 L HA 0.041 4.379 4.340 -0.004 0.000 0.207 21 L C 2.375 179.224 176.870 -0.036 0.000 1.094 21 L CA 0.410 55.227 54.840 -0.039 0.000 0.790 21 L CB -0.214 41.806 42.059 -0.065 0.000 0.932 21 L HN 0.142 nan 8.230 nan 0.000 0.447 22 I N 0.348 120.897 120.570 -0.035 0.000 2.423 22 I HA -0.290 3.878 4.170 -0.004 0.000 0.254 22 I C 2.709 178.835 176.117 0.015 0.000 1.151 22 I CA 1.037 62.335 61.300 -0.002 0.000 1.421 22 I CB -0.374 37.646 38.000 0.034 0.000 1.079 22 I HN 0.214 nan 8.210 nan 0.000 0.431 23 A N 1.674 124.500 122.820 0.010 0.000 1.972 23 A HA -0.197 4.120 4.320 -0.004 0.000 0.219 23 A C 2.094 179.684 177.584 0.009 0.000 1.169 23 A CA 1.502 53.546 52.037 0.012 0.000 0.635 23 A CB -0.446 18.560 19.000 0.010 0.000 0.810 23 A HN 0.572 nan 8.150 nan 0.000 0.446 24 K N -0.459 119.943 120.400 0.003 0.000 2.476 24 K HA 0.128 4.446 4.320 -0.004 0.000 0.196 24 K C -0.456 176.147 176.600 0.005 0.000 1.025 24 K CA -0.113 56.176 56.287 0.003 0.000 1.138 24 K CB 0.202 32.701 32.500 -0.001 0.000 0.860 24 K HN 0.219 nan 8.250 nan 0.000 0.515 25 Q N 1.990 121.796 119.800 0.010 0.000 2.278 25 Q HA 0.151 4.488 4.340 -0.004 0.000 0.257 25 Q C -1.739 174.273 176.000 0.021 0.000 0.928 25 Q CA -2.387 53.425 55.803 0.016 0.000 0.932 25 Q CB 1.431 30.186 28.738 0.028 0.000 1.221 25 Q HN 0.053 nan 8.270 nan 0.000 0.434 26 P HA -0.071 nan 4.420 nan 0.000 0.233 26 P C -0.234 177.081 177.300 0.024 0.000 1.167 26 P CA 0.857 63.969 63.100 0.020 0.000 0.770 26 P CB 0.571 32.281 31.700 0.018 0.000 0.837 27 D N -1.772 118.645 120.400 0.028 0.000 2.599 27 D HA 0.212 4.850 4.640 -0.004 0.000 0.249 27 D C 0.288 176.606 176.300 0.029 0.000 1.313 27 D CA -0.112 53.906 54.000 0.031 0.000 0.815 27 D CB -0.352 40.469 40.800 0.036 0.000 1.077 27 D HN 0.149 nan 8.370 nan 0.000 0.492 28 M N 0.004 119.625 119.600 0.035 0.000 2.518 28 M HA 0.434 4.911 4.480 -0.004 0.000 0.300 28 M C -1.578 174.748 176.300 0.044 0.000 1.175 28 M CA -0.648 54.678 55.300 0.043 0.000 0.890 28 M CB 2.650 35.299 32.600 0.080 0.000 1.710 28 M HN -0.322 nan 8.290 nan 0.000 0.453 29 D N 1.985 122.412 120.400 0.045 0.000 2.620 29 D HA 0.395 5.033 4.640 -0.004 0.000 0.252 29 D C -1.367 174.972 176.300 0.065 0.000 1.207 29 D CA -0.293 53.734 54.000 0.046 0.000 0.884 29 D CB 1.917 42.738 40.800 0.035 0.000 1.262 29 D HN 0.445 nan 8.370 nan 0.000 0.552 30 L N 4.128 125.392 121.223 0.069 0.000 2.369 30 L HA 0.140 4.478 4.340 -0.004 0.000 0.279 30 L C 1.354 178.267 176.870 0.071 0.000 1.108 30 L CA -0.203 54.686 54.840 0.082 0.000 0.852 30 L CB 0.956 43.053 42.059 0.063 0.000 1.169 30 L HN 0.418 nan 8.230 nan 0.000 0.452 31 V N 2.082 122.054 119.914 0.095 0.000 2.825 31 V HA 0.535 4.652 4.120 -0.004 0.000 0.246 31 V C 0.735 176.917 176.094 0.147 0.000 1.068 31 V CA 0.943 63.312 62.300 0.115 0.000 1.088 31 V CB -0.020 31.878 31.823 0.124 0.000 0.733 31 V HN 0.878 nan 8.190 nan 0.000 0.468 32 G N -0.527 108.332 108.800 0.097 0.000 2.321 32 G HA2 0.486 4.443 3.960 -0.004 0.000 0.296 32 G HA3 0.486 4.443 3.960 -0.004 0.000 0.296 32 G C -1.869 172.926 174.900 -0.175 0.000 1.287 32 G CA -0.543 44.508 45.100 -0.082 0.000 0.846 32 G HN 0.257 nan 8.290 nan 0.000 0.508 33 I N 0.135 120.431 120.570 -0.457 0.000 2.466 33 I HA 0.429 4.596 4.170 -0.004 0.000 0.289 33 I C -1.136 174.722 176.117 -0.431 0.000 1.026 33 I CA -0.543 60.567 61.300 -0.317 0.000 1.078 33 I CB 2.085 39.863 38.000 -0.370 0.000 1.249 33 I HN 0.265 nan 8.210 nan 0.000 0.429 34 F N 4.448 124.390 119.950 -0.013 0.000 2.371 34 F HA 0.428 4.953 4.527 -0.003 0.000 0.363 34 F C 0.676 176.472 175.800 -0.007 0.000 1.122 34 F CA 0.053 58.071 58.000 0.029 0.000 1.129 34 F CB 1.454 40.486 39.000 0.053 0.000 1.173 34 F HN 0.331 nan 8.300 nan 0.000 0.489 35 S N 2.358 118.115 115.700 0.096 0.000 2.632 35 S HA 0.416 4.883 4.470 -0.004 0.000 0.289 35 S C 0.848 175.499 174.600 0.085 0.000 1.115 35 S CA -0.745 57.495 58.200 0.067 0.000 0.889 35 S CB 1.672 64.859 63.200 -0.022 0.000 1.116 35 S HN 0.691 nan 8.310 nan 0.000 0.486 36 R N 1.138 121.684 120.500 0.077 0.000 2.161 36 R HA 0.211 4.548 4.340 -0.004 0.000 0.213 36 R C 0.043 176.367 176.300 0.041 0.000 1.055 36 R CA 0.616 56.758 56.100 0.069 0.000 0.996 36 R CB -0.130 30.211 30.300 0.068 0.000 0.901 36 R HN 0.560 nan 8.270 nan 0.000 0.456 37 R N -0.586 119.928 120.500 0.023 0.000 2.404 37 R HA 0.287 4.624 4.340 -0.004 0.000 0.291 37 R C 0.893 177.178 176.300 -0.024 0.000 1.025 37 R CA 0.209 56.311 56.100 0.003 0.000 0.991 37 R CB 1.351 31.653 30.300 0.003 0.000 1.053 37 R HN 0.042 nan 8.270 nan 0.000 0.479 38 A N 1.818 124.625 122.820 -0.022 0.000 1.929 38 A HA -0.048 4.270 4.320 -0.004 0.000 0.216 38 A C 0.862 178.405 177.584 -0.069 0.000 1.176 38 A CA 1.330 53.344 52.037 -0.039 0.000 0.628 38 A CB -0.121 18.866 19.000 -0.020 0.000 0.816 38 A HN 0.749 nan 8.150 nan 0.000 0.444 39 T N -2.834 111.685 114.554 -0.058 0.000 2.918 39 T HA 0.683 5.031 4.350 -0.004 0.000 0.286 39 T C -0.922 173.734 174.700 -0.074 0.000 1.026 39 T CA -0.704 61.354 62.100 -0.069 0.000 1.031 39 T CB 1.774 70.617 68.868 -0.043 0.000 1.046 39 T HN 0.095 nan 8.240 nan 0.000 0.479 40 L N 0.988 122.153 121.223 -0.097 0.000 2.506 40 L HA 0.388 4.726 4.340 -0.004 0.000 0.257 40 L C -0.516 176.313 176.870 -0.068 0.000 0.964 40 L CA -0.404 54.380 54.840 -0.093 0.000 0.836 40 L CB 2.405 44.323 42.059 -0.235 0.000 1.384 40 L HN 0.775 nan 8.230 nan 0.000 0.410 41 D N 1.834 122.248 120.400 0.024 0.000 2.826 41 D HA 0.090 4.728 4.640 -0.004 0.000 0.229 41 D C -0.187 176.148 176.300 0.057 0.000 1.091 41 D CA 0.556 54.587 54.000 0.051 0.000 1.061 41 D CB 0.172 41.029 40.800 0.096 0.000 1.155 41 D HN 0.492 nan 8.370 nan 0.000 0.450 42 T N -1.260 113.267 114.554 -0.046 0.000 2.853 42 T HA 0.139 4.487 4.350 -0.004 0.000 0.311 42 T C 0.626 175.264 174.700 -0.104 0.000 1.307 42 T CA -0.611 61.450 62.100 -0.066 0.000 1.019 42 T CB 1.838 70.602 68.868 -0.173 0.000 1.264 42 T HN -0.122 nan 8.240 nan 0.000 0.497 43 K N 0.781 121.134 120.400 -0.078 0.000 2.314 43 K HA 0.115 4.433 4.320 -0.004 0.000 0.198 43 K C 0.352 176.881 176.600 -0.119 0.000 1.045 43 K CA 0.418 56.657 56.287 -0.081 0.000 0.988 43 K CB 0.043 32.515 32.500 -0.047 0.000 0.783 43 K HN 0.624 nan 8.250 nan 0.000 0.484 44 T N 4.368 118.834 114.554 -0.147 0.000 2.888 44 T HA 0.069 4.417 4.350 -0.004 0.000 0.301 44 T C -2.403 172.117 174.700 -0.299 0.000 1.001 44 T CA -1.083 60.905 62.100 -0.188 0.000 1.147 44 T CB 0.893 69.653 68.868 -0.181 0.000 0.931 44 T HN 0.128 nan 8.240 nan 0.000 0.541 45 P HA 0.120 nan 4.420 nan 0.000 0.265 45 P C -0.635 176.111 177.300 -0.923 0.000 1.187 45 P CA -0.185 62.603 63.100 -0.520 0.000 0.766 45 P CB 0.598 32.063 31.700 -0.392 0.000 0.820 46 V N 4.637 123.987 119.914 -0.941 0.000 2.540 46 V HA 0.595 4.712 4.120 -0.004 0.000 0.302 46 V C -1.223 174.266 176.094 -1.008 0.000 1.035 46 V CA -0.712 61.003 62.300 -0.974 0.000 0.873 46 V CB 0.708 32.214 31.823 -0.528 0.000 0.992 46 V HN 0.270 nan 8.190 nan 0.000 0.428 47 F N 3.716 123.408 119.950 -0.430 0.000 2.522 47 F HA 0.519 5.044 4.527 -0.004 0.000 0.324 47 F C 0.323 176.072 175.800 -0.085 0.000 1.077 47 F CA -1.045 56.765 58.000 -0.317 0.000 0.944 47 F CB 0.934 39.570 39.000 -0.607 0.000 1.175 47 F HN 0.454 nan 8.300 nan 0.000 0.468 48 D N 1.326 121.855 120.400 0.215 0.000 2.455 48 D HA 0.030 4.668 4.640 -0.004 0.000 0.241 48 D C 1.414 177.910 176.300 0.327 0.000 1.138 48 D CA 0.177 54.293 54.000 0.193 0.000 0.877 48 D CB 1.697 42.584 40.800 0.145 0.000 1.187 48 D HN 0.485 nan 8.370 nan 0.000 0.451 49 V N 2.915 123.000 119.914 0.286 0.000 2.469 49 V HA -0.207 3.911 4.120 -0.004 0.000 0.251 49 V C 2.103 178.296 176.094 0.165 0.000 1.064 49 V CA 1.832 64.320 62.300 0.315 0.000 1.066 49 V CB -1.207 30.779 31.823 0.271 0.000 0.667 49 V HN 0.582 nan 8.190 nan 0.000 0.461 50 A N -0.070 122.818 122.820 0.113 0.000 2.216 50 A HA -0.074 4.243 4.320 -0.004 0.000 0.214 50 A C 1.389 178.978 177.584 0.009 0.000 1.160 50 A CA 1.407 53.459 52.037 0.025 0.000 0.725 50 A CB -0.534 18.485 19.000 0.032 0.000 0.784 50 A HN 0.601 nan 8.150 nan 0.000 0.472 51 D N -0.439 120.023 120.400 0.104 0.000 2.525 51 D HA 0.167 4.805 4.640 -0.004 0.000 0.229 51 D C 1.728 178.111 176.300 0.138 0.000 1.202 51 D CA 0.483 54.563 54.000 0.135 0.000 0.828 51 D CB 0.379 41.332 40.800 0.255 0.000 1.008 51 D HN 0.299 nan 8.370 nan 0.000 0.493 52 V N -0.764 119.048 119.914 -0.169 0.000 2.358 52 V HA -0.243 3.874 4.120 -0.004 0.000 0.246 52 V C 1.811 177.677 176.094 -0.380 0.000 1.047 52 V CA 1.729 63.733 62.300 -0.492 0.000 1.035 52 V CB -0.766 30.594 31.823 -0.772 0.000 0.658 52 V HN 0.047 nan 8.190 nan 0.000 0.452 53 D N 2.373 122.490 120.400 -0.471 0.000 2.190 53 D HA -0.162 4.476 4.640 -0.004 0.000 0.200 53 D C 1.964 178.245 176.300 -0.031 0.000 0.992 53 D CA 2.480 56.384 54.000 -0.159 0.000 0.854 53 D CB -0.621 40.166 40.800 -0.021 0.000 0.936 53 D HN 0.574 nan 8.370 nan 0.000 0.462 54 K N 0.326 120.683 120.400 -0.072 0.000 2.288 54 K HA -0.049 4.269 4.320 -0.004 0.000 0.201 54 K C 1.926 178.339 176.600 -0.311 0.000 1.048 54 K CA 1.196 57.386 56.287 -0.163 0.000 0.956 54 K CB -1.008 31.378 32.500 -0.189 0.000 0.746 54 K HN 0.525 nan 8.250 nan 0.000 0.461 55 H N -1.271 117.766 119.070 -0.055 0.000 2.622 55 H HA 0.346 4.899 4.556 -0.004 0.000 0.269 55 H C 2.175 177.496 175.328 -0.013 0.000 0.977 55 H CA 0.518 56.541 56.048 -0.042 0.000 1.179 55 H CB 0.564 30.346 29.762 0.032 0.000 1.458 55 H HN 0.488 nan 8.280 nan 0.000 0.531 56 A N 0.873 123.736 122.820 0.072 0.000 2.245 56 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 56 A C 1.328 178.960 177.584 0.080 0.000 1.171 56 A CA 1.728 53.829 52.037 0.108 0.000 0.688 56 A CB -0.297 18.834 19.000 0.220 0.000 0.781 56 A HN 0.254 nan 8.150 nan 0.000 0.479 57 D N -1.533 118.896 120.400 0.047 0.000 2.423 57 D HA 0.085 4.723 4.640 -0.004 0.000 0.208 57 D C 0.503 176.824 176.300 0.036 0.000 1.068 57 D CA 0.362 54.382 54.000 0.032 0.000 0.860 57 D CB 0.258 41.062 40.800 0.006 0.000 0.992 57 D HN 0.301 nan 8.370 nan 0.000 0.504 58 D N -0.339 120.092 120.400 0.051 0.000 2.369 58 D HA 0.083 4.721 4.640 -0.004 0.000 0.211 58 D C -0.327 176.018 176.300 0.075 0.000 1.077 58 D CA 0.140 54.175 54.000 0.059 0.000 0.842 58 D CB 1.229 42.070 40.800 0.068 0.000 0.947 58 D HN -0.017 nan 8.370 nan 0.000 0.509 59 V N 0.790 120.754 119.914 0.084 0.000 2.444 59 V HA 0.209 4.326 4.120 -0.004 0.000 0.294 59 V C 0.025 176.138 176.094 0.031 0.000 1.022 59 V CA -0.498 61.847 62.300 0.075 0.000 0.850 59 V CB 1.925 33.828 31.823 0.135 0.000 0.992 59 V HN -0.176 nan 8.190 nan 0.000 0.426 60 D N 4.135 124.523 120.400 -0.020 0.000 2.106 60 D HA 0.080 4.718 4.640 -0.004 0.000 0.203 60 D C 0.358 176.608 176.300 -0.084 0.000 0.977 60 D CA 1.516 55.478 54.000 -0.064 0.000 0.844 60 D CB 0.442 41.112 40.800 -0.216 0.000 1.002 60 D HN 0.423 nan 8.370 nan 0.000 0.461 61 V N 1.444 121.257 119.914 -0.169 0.000 2.604 61 V HA 0.279 4.396 4.120 -0.004 0.000 0.305 61 V C -0.680 175.224 176.094 -0.317 0.000 1.043 61 V CA -0.808 61.331 62.300 -0.268 0.000 0.888 61 V CB 2.642 34.191 31.823 -0.458 0.000 0.995 61 V HN -0.044 nan 8.190 nan 0.000 0.429 62 L N 4.842 125.914 121.223 -0.250 0.000 2.277 62 L HA 0.552 4.890 4.340 -0.004 0.000 0.284 62 L C -0.684 176.075 176.870 -0.186 0.000 1.028 62 L CA -0.143 54.597 54.840 -0.168 0.000 0.835 62 L CB 0.657 42.660 42.059 -0.095 0.000 1.215 62 L HN 0.429 nan 8.230 nan 0.000 0.425 63 F N 5.068 125.029 119.950 0.019 0.000 2.434 63 F HA 0.249 4.773 4.527 -0.004 0.000 0.358 63 F C 0.468 176.254 175.800 -0.023 0.000 1.136 63 F CA -0.454 57.557 58.000 0.019 0.000 1.157 63 F CB 0.228 39.252 39.000 0.039 0.000 1.167 63 F HN 0.176 nan 8.300 nan 0.000 0.539 64 L N 4.647 125.950 121.223 0.133 0.000 2.385 64 L HA 0.119 4.456 4.340 -0.004 0.000 0.285 64 L C 0.018 176.925 176.870 0.062 0.000 1.125 64 L CA -0.112 54.738 54.840 0.016 0.000 0.890 64 L CB -0.097 41.960 42.059 -0.003 0.000 1.251 64 L HN 0.711 nan 8.230 nan 0.000 0.445 65 C N 4.765 124.097 119.300 0.053 0.000 2.470 65 C HA 0.343 4.800 4.460 -0.004 0.000 0.311 65 C C 0.579 175.592 174.990 0.038 0.000 1.387 65 C CA -0.558 58.491 59.018 0.052 0.000 1.783 65 C CB -0.948 26.829 27.740 0.063 0.000 2.416 65 C HN 0.738 nan 8.230 nan 0.000 0.558 66 M N -0.269 119.349 119.600 0.029 0.000 2.446 66 M HA 0.778 5.255 4.480 -0.004 0.000 0.294 66 M C 0.129 176.452 176.300 0.038 0.000 1.158 66 M CA -0.170 55.152 55.300 0.036 0.000 0.899 66 M CB 1.083 33.709 32.600 0.043 0.000 1.687 66 M HN 0.292 nan 8.290 nan 0.000 0.455 67 G N 1.904 110.727 108.800 0.038 0.000 3.432 67 G HA2 0.124 4.081 3.960 -0.004 0.000 0.188 67 G HA3 0.124 4.081 3.960 -0.004 0.000 0.188 67 G C 0.206 175.129 174.900 0.038 0.000 2.301 67 G CA 1.169 46.290 45.100 0.035 0.000 1.337 67 G HN 2.208 nan 8.290 nan 0.000 0.406 68 S N 0.250 115.980 115.700 0.049 0.000 4.059 68 S HA -0.063 4.405 4.470 -0.004 0.000 0.624 68 S C 1.655 176.312 174.600 0.095 0.000 2.019 68 S CA 2.258 60.486 58.200 0.046 0.000 4.197 68 S CB -1.553 61.655 63.200 0.013 0.000 0.215 68 S HN 2.508 nan 8.310 nan 0.000 0.609 69 A N 2.177 125.036 122.820 0.065 0.000 2.579 69 A HA 0.607 4.925 4.320 -0.004 0.000 0.273 69 A C 1.300 178.925 177.584 0.069 0.000 1.363 69 A CA 1.069 53.162 52.037 0.094 0.000 0.953 69 A CB -1.147 17.894 19.000 0.069 0.000 1.034 69 A HN 1.704 nan 8.150 nan 0.000 0.536 70 T N -4.404 110.178 114.554 0.048 0.000 3.560 70 T HA 0.048 4.396 4.350 -0.004 0.000 0.217 70 T C 0.844 175.547 174.700 0.006 0.000 0.934 70 T CA 0.520 62.633 62.100 0.023 0.000 1.074 70 T CB -0.287 68.594 68.868 0.021 0.000 1.156 70 T HN 0.086 nan 8.240 nan 0.000 0.342 71 D N 1.547 121.958 120.400 0.019 0.000 2.263 71 D HA 0.113 4.751 4.640 -0.004 0.000 0.208 71 D C 1.892 178.207 176.300 0.025 0.000 0.971 71 D CA 0.654 54.674 54.000 0.034 0.000 0.867 71 D CB -0.166 40.668 40.800 0.057 0.000 0.929 71 D HN 0.448 nan 8.370 nan 0.000 0.492 72 I N 0.688 121.235 120.570 -0.038 0.000 2.333 72 I HA -0.119 4.049 4.170 -0.004 0.000 0.246 72 I C -0.639 175.364 176.117 -0.190 0.000 1.106 72 I CA 0.704 61.935 61.300 -0.116 0.000 1.411 72 I CB -0.930 36.930 38.000 -0.233 0.000 1.082 72 I HN -0.039 nan 8.210 nan 0.000 0.420 73 P HA -0.189 nan 4.420 nan 0.000 0.214 73 P C 1.258 178.523 177.300 -0.059 0.000 1.162 73 P CA 1.485 64.463 63.100 -0.202 0.000 0.879 73 P CB -0.095 31.502 31.700 -0.172 0.000 0.786 74 E N -0.016 120.163 120.200 -0.036 0.000 2.047 74 E HA -0.217 4.130 4.350 -0.004 0.000 0.191 74 E C 1.931 178.528 176.600 -0.004 0.000 0.987 74 E CA 1.102 57.494 56.400 -0.013 0.000 0.799 74 E CB -0.933 28.764 29.700 -0.004 0.000 0.752 74 E HN 0.318 nan 8.360 nan 0.000 0.449 75 Q N 0.491 120.312 119.800 0.036 0.000 2.250 75 Q HA 0.148 4.486 4.340 -0.004 0.000 0.200 75 Q C 2.304 178.400 176.000 0.160 0.000 0.941 75 Q CA 0.684 56.532 55.803 0.076 0.000 0.872 75 Q CB 0.023 28.900 28.738 0.231 0.000 0.965 75 Q HN 0.376 nan 8.270 nan 0.000 0.480 76 A N 2.175 125.124 122.820 0.215 0.000 1.903 76 A HA -0.187 4.131 4.320 -0.004 0.000 0.219 76 A C -0.431 177.279 177.584 0.210 0.000 1.191 76 A CA 1.656 53.867 52.037 0.290 0.000 0.638 76 A CB -1.564 17.566 19.000 0.217 0.000 0.823 76 A HN 0.243 nan 8.150 nan 0.000 0.451 77 P HA -0.142 nan 4.420 nan 0.000 0.217 77 P C 1.166 178.450 177.300 -0.026 0.000 1.150 77 P CA 1.180 64.282 63.100 0.003 0.000 0.832 77 P CB -0.030 31.649 31.700 -0.036 0.000 0.787 78 K N -1.022 119.316 120.400 -0.104 0.000 2.103 78 K HA -0.090 4.228 4.320 -0.004 0.000 0.207 78 K C 1.840 178.419 176.600 -0.036 0.000 1.048 78 K CA 1.380 57.570 56.287 -0.162 0.000 0.930 78 K CB -1.066 31.203 32.500 -0.385 0.000 0.716 78 K HN 0.264 nan 8.250 nan 0.000 0.444 79 F N 1.050 121.100 119.950 0.167 0.000 2.456 79 F HA 0.039 4.564 4.527 -0.004 0.000 0.298 79 F C 2.397 178.283 175.800 0.142 0.000 1.104 79 F CA 0.560 58.680 58.000 0.200 0.000 1.435 79 F CB -0.750 38.291 39.000 0.069 0.000 1.078 79 F HN -0.030 nan 8.300 nan 0.000 0.546 80 A N -0.122 122.809 122.820 0.185 0.000 2.019 80 A HA -0.197 4.121 4.320 -0.004 0.000 0.219 80 A C 2.025 179.587 177.584 -0.036 0.000 1.164 80 A CA 1.232 53.307 52.037 0.064 0.000 0.644 80 A CB -0.681 18.322 19.000 0.005 0.000 0.805 80 A HN 0.478 nan 8.150 nan 0.000 0.449 81 Q N -1.915 117.792 119.800 -0.154 0.000 2.472 81 Q HA 0.037 4.375 4.340 -0.004 0.000 0.208 81 Q C 0.654 176.245 176.000 -0.683 0.000 0.958 81 Q CA 0.835 56.363 55.803 -0.459 0.000 0.932 81 Q CB -0.074 28.267 28.738 -0.663 0.000 1.007 81 Q HN 0.811 nan 8.270 nan 0.000 0.508 82 F N -0.865 119.078 119.950 -0.011 0.000 2.740 82 F HA 0.458 4.983 4.527 -0.003 0.000 0.304 82 F C 0.688 176.484 175.800 -0.006 0.000 1.098 82 F CA -0.130 57.862 58.000 -0.014 0.000 1.258 82 F CB 0.838 39.823 39.000 -0.025 0.000 1.061 82 F HN -0.082 nan 8.300 nan 0.000 0.598 83 A N -1.289 121.620 122.820 0.147 0.000 2.483 83 A HA 0.516 4.834 4.320 -0.004 0.000 0.294 83 A C -1.470 176.150 177.584 0.060 0.000 1.077 83 A CA -1.004 51.084 52.037 0.085 0.000 0.633 83 A CB -0.049 18.992 19.000 0.070 0.000 1.318 83 A HN -0.048 nan 8.150 nan 0.000 0.455 84 C N 2.034 121.356 119.300 0.038 0.000 2.632 84 C HA 0.591 5.049 4.460 -0.004 0.000 0.415 84 C C 1.081 176.070 174.990 -0.001 0.000 1.332 84 C CA 0.634 59.673 59.018 0.034 0.000 1.874 84 C CB -0.688 27.082 27.740 0.050 0.000 2.596 84 C HN 0.870 nan 8.230 nan 0.000 0.590 85 T N 0.779 115.350 114.554 0.029 0.000 2.856 85 T HA 0.728 5.076 4.350 -0.004 0.000 0.283 85 T C -0.864 173.870 174.700 0.057 0.000 1.008 85 T CA -0.638 61.477 62.100 0.026 0.000 0.997 85 T CB 1.303 70.217 68.868 0.076 0.000 0.992 85 T HN 0.396 nan 8.240 nan 0.000 0.454 86 V N 2.834 122.795 119.914 0.078 0.000 2.483 86 V HA 0.626 4.743 4.120 -0.004 0.000 0.297 86 V C -0.822 175.385 176.094 0.190 0.000 1.027 86 V CA -0.927 61.475 62.300 0.169 0.000 0.855 86 V CB 1.219 33.224 31.823 0.303 0.000 0.995 86 V HN 1.185 nan 8.190 nan 0.000 0.424 87 D N 1.652 122.146 120.400 0.157 0.000 2.477 87 D HA 0.585 5.223 4.640 -0.004 0.000 0.234 87 D C 0.267 176.633 176.300 0.111 0.000 1.048 87 D CA -0.406 53.680 54.000 0.144 0.000 0.959 87 D CB 2.134 43.028 40.800 0.157 0.000 1.408 87 D HN 0.496 nan 8.370 nan 0.000 0.496 88 T N -2.474 112.131 114.554 0.084 0.000 3.275 88 T HA 0.135 4.482 4.350 -0.004 0.000 0.265 88 T C -0.294 174.409 174.700 0.004 0.000 0.978 88 T CA -0.666 61.450 62.100 0.027 0.000 0.923 88 T CB -0.911 67.965 68.868 0.013 0.000 1.126 88 T HN 0.392 nan 8.240 nan 0.000 0.538 89 Y N 4.209 124.438 120.300 -0.118 0.000 2.770 89 Y HA 0.181 4.728 4.550 -0.004 0.000 0.342 89 Y C 0.583 176.336 175.900 -0.245 0.000 1.221 89 Y CA -0.873 57.096 58.100 -0.219 0.000 1.560 89 Y CB 0.198 38.418 38.460 -0.400 0.000 1.213 89 Y HN 0.454 nan 8.280 nan 0.000 0.525 90 D N 2.012 122.030 120.400 -0.636 0.000 2.402 90 D HA -0.022 4.616 4.640 -0.004 0.000 0.216 90 D C -0.175 175.595 176.300 -0.883 0.000 1.128 90 D CA -0.109 53.453 54.000 -0.731 0.000 0.833 90 D CB -0.475 40.024 40.800 -0.501 0.000 0.971 90 D HN 0.337 nan 8.370 nan 0.000 0.503 91 N N 1.258 119.297 118.700 -1.101 0.000 2.466 91 N HA -0.065 4.672 4.740 -0.004 0.000 0.263 91 N C 0.789 175.973 175.510 -0.543 0.000 1.178 91 N CA 0.024 52.655 53.050 -0.699 0.000 0.983 91 N CB -0.106 38.056 38.487 -0.542 0.000 1.331 91 N HN 0.158 nan 8.380 nan 0.000 0.500 92 H N 2.610 121.493 119.070 -0.311 0.000 2.394 92 H HA -0.214 4.340 4.556 -0.004 0.000 0.297 92 H C 1.877 177.135 175.328 -0.116 0.000 1.113 92 H CA 2.317 58.253 56.048 -0.187 0.000 1.277 92 H CB 0.145 29.824 29.762 -0.139 0.000 1.370 92 H HN 0.668 nan 8.280 nan 0.000 0.506 93 R N 1.126 121.624 120.500 -0.003 0.000 2.189 93 R HA -0.079 4.259 4.340 -0.004 0.000 0.218 93 R C 1.730 178.045 176.300 0.024 0.000 1.074 93 R CA 1.707 57.811 56.100 0.006 0.000 0.991 93 R CB -0.537 29.754 30.300 -0.015 0.000 0.883 93 R HN 0.353 nan 8.270 nan 0.000 0.457 94 D N -1.194 119.218 120.400 0.020 0.000 2.379 94 D HA 0.207 4.844 4.640 -0.004 0.000 0.208 94 D C 1.594 178.024 176.300 0.216 0.000 1.065 94 D CA -0.120 53.953 54.000 0.122 0.000 0.848 94 D CB 0.050 40.968 40.800 0.197 0.000 0.949 94 D HN 0.441 nan 8.370 nan 0.000 0.509 95 I N 1.978 122.617 120.570 0.115 0.000 2.163 95 I HA -0.173 3.995 4.170 -0.004 0.000 0.243 95 I C -0.513 175.712 176.117 0.180 0.000 1.085 95 I CA 1.137 62.548 61.300 0.186 0.000 1.347 95 I CB -1.281 36.753 38.000 0.055 0.000 1.044 95 I HN 0.146 nan 8.210 nan 0.000 0.408 96 P HA -0.200 nan 4.420 nan 0.000 0.217 96 P C 1.628 178.964 177.300 0.060 0.000 1.150 96 P CA 2.190 65.330 63.100 0.067 0.000 0.832 96 P CB -0.158 31.570 31.700 0.048 0.000 0.787 97 R N 0.147 120.699 120.500 0.087 0.000 2.062 97 R HA -0.177 4.161 4.340 -0.004 0.000 0.229 97 R C 2.329 178.671 176.300 0.070 0.000 1.128 97 R CA 2.050 58.191 56.100 0.067 0.000 0.960 97 R CB -2.691 27.655 30.300 0.076 0.000 0.855 97 R HN 0.363 nan 8.270 nan 0.000 0.432 98 H N 1.235 120.333 119.070 0.047 0.000 2.457 98 H HA -0.148 4.406 4.556 -0.003 0.000 0.297 98 H C 2.169 177.490 175.328 -0.012 0.000 1.092 98 H CA 2.227 58.275 56.048 -0.001 0.000 1.309 98 H CB -0.043 29.747 29.762 0.048 0.000 1.382 98 H HN 0.586 nan 8.280 nan 0.000 0.535 99 R N -0.178 120.241 120.500 -0.135 0.000 2.127 99 R HA 0.015 4.353 4.340 -0.004 0.000 0.217 99 R C 1.998 178.192 176.300 -0.177 0.000 1.074 99 R CA 0.965 56.938 56.100 -0.212 0.000 0.991 99 R CB -0.180 30.072 30.300 -0.081 0.000 0.895 99 R HN 0.268 nan 8.270 nan 0.000 0.450 100 Q N 0.734 120.470 119.800 -0.108 0.000 2.020 100 Q HA -0.118 4.220 4.340 -0.004 0.000 0.202 100 Q C 2.233 178.167 176.000 -0.110 0.000 0.982 100 Q CA 1.890 57.638 55.803 -0.092 0.000 0.838 100 Q CB -0.504 28.204 28.738 -0.051 0.000 0.899 100 Q HN 0.330 nan 8.270 nan 0.000 0.423 101 V N 0.704 120.552 119.914 -0.110 0.000 2.427 101 V HA -0.215 3.902 4.120 -0.004 0.000 0.248 101 V C 2.112 178.122 176.094 -0.141 0.000 1.051 101 V CA 1.274 63.511 62.300 -0.106 0.000 1.048 101 V CB -0.266 31.513 31.823 -0.074 0.000 0.666 101 V HN 0.289 nan 8.190 nan 0.000 0.456 102 M N 0.395 119.865 119.600 -0.218 0.000 2.229 102 M HA -0.119 4.358 4.480 -0.004 0.000 0.264 102 M C 2.056 178.249 176.300 -0.179 0.000 1.063 102 M CA 2.156 57.325 55.300 -0.218 0.000 1.114 102 M CB -1.844 30.549 32.600 -0.344 0.000 1.387 102 M HN 0.607 nan 8.290 nan 0.000 0.420 103 N N 0.776 119.361 118.700 -0.192 0.000 2.084 103 N HA -0.168 4.569 4.740 -0.004 0.000 0.190 103 N C 1.472 176.892 175.510 -0.149 0.000 1.030 103 N CA 1.646 54.580 53.050 -0.195 0.000 0.849 103 N CB 0.017 38.385 38.487 -0.198 0.000 1.012 103 N HN 0.413 nan 8.380 nan 0.000 0.423 104 E N -0.221 119.906 120.200 -0.122 0.000 2.085 104 E HA -0.176 4.172 4.350 -0.004 0.000 0.194 104 E C 1.976 178.518 176.600 -0.096 0.000 0.994 104 E CA 1.149 57.491 56.400 -0.097 0.000 0.801 104 E CB -0.248 29.403 29.700 -0.083 0.000 0.743 104 E HN 0.530 nan 8.360 nan 0.000 0.453 105 A N 1.645 124.404 122.820 -0.102 0.000 1.873 105 A HA -0.069 4.249 4.320 -0.004 0.000 0.215 105 A C 2.414 179.940 177.584 -0.098 0.000 1.186 105 A CA 1.703 53.681 52.037 -0.099 0.000 0.616 105 A CB -0.655 18.290 19.000 -0.091 0.000 0.823 105 A HN 0.287 nan 8.150 nan 0.000 0.442 106 A N -0.266 122.495 122.820 -0.098 0.000 1.873 106 A HA -0.067 4.250 4.320 -0.004 0.000 0.215 106 A C 2.425 179.962 177.584 -0.077 0.000 1.186 106 A CA 2.498 54.486 52.037 -0.081 0.000 0.616 106 A CB -1.481 17.468 19.000 -0.085 0.000 0.823 106 A HN 0.698 nan 8.150 nan 0.000 0.442 107 T N -1.384 113.114 114.554 -0.094 0.000 2.788 107 T HA -0.011 4.337 4.350 -0.004 0.000 0.268 107 T C 1.899 176.560 174.700 -0.065 0.000 1.044 107 T CA 1.573 63.627 62.100 -0.076 0.000 1.139 107 T CB -0.608 68.209 68.868 -0.085 0.000 0.867 107 T HN 0.574 nan 8.240 nan 0.000 0.454 108 A N 1.286 124.060 122.820 -0.076 0.000 2.067 108 A HA 0.508 4.826 4.320 -0.004 0.000 0.219 108 A C 2.495 180.029 177.584 -0.084 0.000 1.158 108 A CA 1.346 53.336 52.037 -0.077 0.000 0.661 108 A CB -0.800 18.149 19.000 -0.086 0.000 0.801 108 A HN 0.728 nan 8.150 nan 0.000 0.452 109 A N -2.506 120.261 122.820 -0.088 0.000 2.288 109 A HA 0.458 4.776 4.320 -0.004 0.000 0.216 109 A C 1.692 179.239 177.584 -0.061 0.000 1.199 109 A CA 1.084 53.063 52.037 -0.096 0.000 0.891 109 A CB -0.349 18.574 19.000 -0.128 0.000 0.923 109 A HN 1.781 nan 8.150 nan 0.000 0.500 110 G N 0.348 109.122 108.800 -0.043 0.000 2.136 110 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.242 110 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.242 110 G C -0.167 174.733 174.900 -0.000 0.000 0.989 110 G CA 0.257 45.345 45.100 -0.020 0.000 0.682 110 G HN 0.989 nan 8.290 nan 0.000 0.522 111 N N -1.188 117.512 118.700 -0.001 0.000 2.381 111 N HA 0.687 5.424 4.740 -0.004 0.000 0.294 111 N C -0.596 174.943 175.510 0.049 0.000 1.216 111 N CA -0.998 52.069 53.050 0.028 0.000 0.803 111 N CB 2.454 40.956 38.487 0.024 0.000 1.372 111 N HN 0.025 nan 8.380 nan 0.000 0.500 112 V N 0.018 119.988 119.914 0.093 0.000 2.481 112 V HA 0.598 4.716 4.120 -0.004 0.000 0.286 112 V C -0.015 176.155 176.094 0.125 0.000 1.042 112 V CA -0.645 61.751 62.300 0.158 0.000 0.928 112 V CB 0.924 32.890 31.823 0.238 0.000 0.986 112 V HN 0.891 nan 8.190 nan 0.000 0.462 113 A N 5.753 128.639 122.820 0.109 0.000 2.311 113 A HA 0.706 5.024 4.320 -0.004 0.000 0.306 113 A C -0.928 176.728 177.584 0.120 0.000 1.189 113 A CA -0.490 51.591 52.037 0.074 0.000 0.791 113 A CB 0.710 19.705 19.000 -0.009 0.000 1.172 113 A HN 0.640 nan 8.150 nan 0.000 0.481 114 L N 4.468 125.776 121.223 0.142 0.000 2.255 114 L HA 0.410 4.748 4.340 -0.004 0.000 0.289 114 L C 0.248 177.167 176.870 0.082 0.000 1.046 114 L CA -0.016 54.905 54.840 0.135 0.000 0.816 114 L CB 0.818 42.964 42.059 0.146 0.000 1.197 114 L HN 0.648 nan 8.230 nan 0.000 0.427 115 V N 1.111 121.063 119.914 0.064 0.000 2.834 115 V HA 0.574 4.692 4.120 -0.004 0.000 0.313 115 V C 0.790 176.926 176.094 0.069 0.000 1.060 115 V CA -0.705 61.666 62.300 0.119 0.000 0.989 115 V CB 1.583 33.482 31.823 0.126 0.000 1.041 115 V HN 0.864 nan 8.190 nan 0.000 0.459 116 S N 0.855 116.631 115.700 0.127 0.000 3.550 116 S HA -0.163 4.304 4.470 -0.004 0.000 0.372 116 S C 0.564 175.113 174.600 -0.084 0.000 0.966 116 S CA 1.028 59.238 58.200 0.017 0.000 1.229 116 S CB -2.127 61.077 63.200 0.007 0.000 0.917 116 S HN 1.824 nan 8.310 nan 0.000 0.496 117 T N -1.298 113.195 114.554 -0.101 0.000 2.814 117 T HA 0.813 5.161 4.350 -0.004 0.000 0.284 117 T C 0.955 175.628 174.700 -0.046 0.000 0.998 117 T CA 0.282 62.276 62.100 -0.177 0.000 0.935 117 T CB 1.885 70.596 68.868 -0.261 0.000 1.167 117 T HN 1.750 nan 8.240 nan 0.000 0.545 118 G N -0.382 108.450 108.800 0.054 0.000 2.255 118 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.216 118 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.216 118 G C 0.126 175.197 174.900 0.286 0.000 1.307 118 G CA 0.082 45.259 45.100 0.128 0.000 1.162 118 G HN 1.107 nan 8.290 nan 0.000 0.494 119 W N -0.634 120.755 121.300 0.148 0.000 2.842 119 W HA 0.551 5.209 4.660 -0.004 0.000 0.267 119 W C -0.205 176.284 176.519 -0.051 0.000 1.219 119 W CA 1.198 58.634 57.345 0.150 0.000 1.458 119 W CB 0.646 30.217 29.460 0.186 0.000 1.006 119 W HN 0.503 nan 8.180 nan 0.000 0.603 120 D N 1.761 121.882 120.400 -0.465 0.000 2.312 120 D HA 0.244 4.881 4.640 -0.004 0.000 0.229 120 D C -2.608 173.502 176.300 -0.316 0.000 1.337 120 D CA -1.177 52.644 54.000 -0.298 0.000 0.964 120 D CB 1.806 42.438 40.800 -0.280 0.000 1.456 120 D HN -0.287 nan 8.370 nan 0.000 0.547 121 P HA 0.496 nan 4.420 nan 0.000 0.272 121 P C 0.696 178.001 177.300 0.010 0.000 1.240 121 P CA 0.386 63.490 63.100 0.007 0.000 0.791 121 P CB 1.372 33.021 31.700 -0.085 0.000 0.978 122 G N 0.581 109.438 108.800 0.096 0.000 2.039 122 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.207 122 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.207 122 G C 0.861 175.931 174.900 0.284 0.000 1.133 122 G CA 0.156 45.334 45.100 0.130 0.000 1.296 122 G HN 0.354 nan 8.290 nan 0.000 0.459 123 M N 0.419 120.275 119.600 0.426 0.000 2.149 123 M HA 0.218 4.696 4.480 -0.004 0.000 0.261 123 M C 2.387 178.992 176.300 0.510 0.000 1.064 123 M CA 1.380 56.980 55.300 0.501 0.000 1.102 123 M CB -1.457 31.576 32.600 0.721 0.000 1.369 123 M HN 0.333 nan 8.290 nan 0.000 0.408 124 F N 0.797 120.942 119.950 0.326 0.000 2.234 124 F HA -0.071 4.454 4.527 -0.004 0.000 0.299 124 F C 2.621 178.505 175.800 0.139 0.000 1.087 124 F CA 0.737 58.891 58.000 0.257 0.000 1.340 124 F CB -1.342 37.860 39.000 0.337 0.000 1.031 124 F HN 0.162 nan 8.300 nan 0.000 0.500 125 S N 0.529 116.426 115.700 0.330 0.000 2.356 125 S HA -0.162 4.306 4.470 -0.004 0.000 0.223 125 S C 2.261 176.927 174.600 0.110 0.000 1.032 125 S CA 1.242 59.553 58.200 0.185 0.000 1.005 125 S CB -0.533 62.759 63.200 0.153 0.000 0.867 125 S HN 0.283 nan 8.310 nan 0.000 0.449 126 I N 2.302 122.949 120.570 0.129 0.000 2.163 126 I HA -0.221 3.947 4.170 -0.004 0.000 0.243 126 I C 2.328 178.512 176.117 0.112 0.000 1.085 126 I CA 1.025 62.384 61.300 0.098 0.000 1.347 126 I CB -0.443 37.673 38.000 0.194 0.000 1.044 126 I HN 0.300 nan 8.210 nan 0.000 0.408 127 N N 0.653 119.382 118.700 0.048 0.000 2.166 127 N HA -0.150 4.587 4.740 -0.004 0.000 0.186 127 N C 1.992 177.505 175.510 0.005 0.000 1.019 127 N CA 1.164 54.197 53.050 -0.028 0.000 0.856 127 N CB -0.140 38.175 38.487 -0.286 0.000 0.993 127 N HN 0.369 nan 8.380 nan 0.000 0.426 128 R N 0.546 121.046 120.500 0.001 0.000 2.073 128 R HA -0.051 4.286 4.340 -0.004 0.000 0.234 128 R C 2.287 178.560 176.300 -0.046 0.000 1.134 128 R CA 0.927 57.011 56.100 -0.027 0.000 0.952 128 R CB -0.279 30.018 30.300 -0.004 0.000 0.850 128 R HN 0.024 nan 8.270 nan 0.000 0.433 129 V N -0.099 119.794 119.914 -0.035 0.000 2.295 129 V HA -0.265 3.853 4.120 -0.004 0.000 0.246 129 V C 1.867 177.923 176.094 -0.064 0.000 1.049 129 V CA 1.706 63.959 62.300 -0.079 0.000 1.024 129 V CB -0.619 31.130 31.823 -0.124 0.000 0.648 129 V HN 0.252 nan 8.190 nan 0.000 0.447 130 Y N 0.771 121.043 120.300 -0.047 0.000 2.128 130 Y HA -0.203 4.345 4.550 -0.004 0.000 0.284 130 Y C 2.562 178.424 175.900 -0.064 0.000 1.154 130 Y CA 1.618 59.693 58.100 -0.043 0.000 1.149 130 Y CB -0.970 37.468 38.460 -0.037 0.000 0.976 130 Y HN 0.187 nan 8.280 nan 0.000 0.505 131 A N -0.457 122.415 122.820 0.087 0.000 1.969 131 A HA -0.043 4.274 4.320 -0.004 0.000 0.218 131 A C 2.361 179.864 177.584 -0.135 0.000 1.169 131 A CA 1.598 53.628 52.037 -0.012 0.000 0.635 131 A CB -1.080 17.906 19.000 -0.022 0.000 0.810 131 A HN 0.393 nan 8.150 nan 0.000 0.445 132 A N -0.475 122.197 122.820 -0.248 0.000 2.016 132 A HA 0.351 4.668 4.320 -0.004 0.000 0.217 132 A C 2.377 179.848 177.584 -0.188 0.000 1.162 132 A CA 1.529 53.233 52.037 -0.555 0.000 0.662 132 A CB -0.663 18.029 19.000 -0.513 0.000 0.812 132 A HN 0.849 nan 8.150 nan 0.000 0.450 133 A N -0.536 122.247 122.820 -0.063 0.000 1.872 133 A HA 0.078 4.395 4.320 -0.004 0.000 0.214 133 A C 2.162 179.767 177.584 0.035 0.000 1.187 133 A CA 1.588 53.629 52.037 0.008 0.000 0.614 133 A CB -0.818 18.189 19.000 0.011 0.000 0.826 133 A HN 0.315 nan 8.150 nan 0.000 0.442 134 V N -0.021 119.916 119.914 0.039 0.000 2.427 134 V HA -0.057 4.061 4.120 -0.004 0.000 0.248 134 V C 1.016 177.127 176.094 0.029 0.000 1.051 134 V CA 0.989 63.310 62.300 0.034 0.000 1.048 134 V CB -0.570 31.272 31.823 0.033 0.000 0.666 134 V HN 0.426 nan 8.190 nan 0.000 0.456 135 L N 0.351 121.602 121.223 0.046 0.000 2.270 135 L HA 0.402 4.739 4.340 -0.004 0.000 0.286 135 L C 1.416 178.405 176.870 0.199 0.000 1.059 135 L CA -0.133 54.767 54.840 0.099 0.000 0.839 135 L CB 1.013 43.147 42.059 0.125 0.000 1.221 135 L HN 0.171 nan 8.230 nan 0.000 0.431 136 A N 2.873 125.772 122.820 0.132 0.000 1.873 136 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 136 A C 1.235 178.879 177.584 0.100 0.000 1.193 136 A CA 1.989 54.099 52.037 0.121 0.000 0.629 136 A CB -0.458 18.581 19.000 0.064 0.000 0.826 136 A HN 0.675 nan 8.150 nan 0.000 0.447 137 E N 0.274 120.513 120.200 0.065 0.000 2.081 137 E HA 0.538 4.885 4.350 -0.004 0.000 0.276 137 E C -0.499 176.114 176.600 0.021 0.000 0.950 137 E CA -0.194 56.193 56.400 -0.023 0.000 0.776 137 E CB -0.094 29.606 29.700 0.001 0.000 1.094 137 E HN 0.948 nan 8.360 nan 0.000 0.402 138 H N -1.189 117.900 119.070 0.032 0.000 2.985 138 H HA 0.749 5.302 4.556 -0.004 0.000 0.360 138 H C -0.621 174.721 175.328 0.022 0.000 1.221 138 H CA -1.018 55.053 56.048 0.037 0.000 1.121 138 H CB 1.263 31.046 29.762 0.035 0.000 1.854 138 H HN 0.383 nan 8.280 nan 0.000 0.551 139 Q N 0.668 120.590 119.800 0.204 0.000 2.356 139 Q HA 0.363 4.701 4.340 -0.004 0.000 0.270 139 Q C -1.391 174.714 176.000 0.175 0.000 1.058 139 Q CA -0.930 54.956 55.803 0.138 0.000 0.802 139 Q CB 2.975 31.786 28.738 0.121 0.000 1.303 139 Q HN 0.662 nan 8.270 nan 0.000 0.444 140 Q N 1.567 121.389 119.800 0.037 0.000 2.305 140 Q HA 0.421 4.759 4.340 -0.004 0.000 0.271 140 Q C -1.765 174.073 176.000 -0.270 0.000 1.046 140 Q CA -0.557 55.235 55.803 -0.019 0.000 0.798 140 Q CB 1.622 30.354 28.738 -0.011 0.000 1.286 140 Q HN 0.687 nan 8.270 nan 0.000 0.435 141 H N 0.116 119.184 119.070 -0.004 0.000 2.717 141 H HA 0.484 5.038 4.556 -0.004 0.000 0.366 141 H C -1.190 174.027 175.328 -0.186 0.000 1.132 141 H CA -0.389 55.580 56.048 -0.131 0.000 1.180 141 H CB 2.443 32.162 29.762 -0.072 0.000 1.678 141 H HN 0.389 nan 8.280 nan 0.000 0.537 142 T N 3.446 117.808 114.554 -0.320 0.000 2.786 142 T HA 0.419 4.766 4.350 -0.004 0.000 0.283 142 T C -1.013 173.257 174.700 -0.717 0.000 0.992 142 T CA -0.574 61.276 62.100 -0.416 0.000 0.954 142 T CB 0.120 68.719 68.868 -0.447 0.000 0.934 142 T HN 0.212 nan 8.240 nan 0.000 0.440 143 F N 1.956 121.731 119.950 -0.291 0.000 2.508 143 F HA 0.632 5.157 4.527 -0.004 0.000 0.325 143 F C -0.264 175.543 175.800 0.012 0.000 1.090 143 F CA -1.130 56.877 58.000 0.012 0.000 0.945 143 F CB 1.513 40.546 39.000 0.056 0.000 1.156 143 F HN 0.391 nan 8.300 nan 0.000 0.463 144 W N 1.404 123.146 121.300 0.737 0.000 2.689 144 W HA 0.569 5.226 4.660 -0.004 0.000 0.340 144 W C 0.402 177.217 176.519 0.494 0.000 1.060 144 W CA -0.928 56.687 57.345 0.451 0.000 1.218 144 W CB 1.421 31.007 29.460 0.211 0.000 1.410 144 W HN 0.874 nan 8.180 nan 0.000 0.528 145 G N 2.559 111.744 108.800 0.641 0.000 2.642 145 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.231 145 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.231 145 G C -2.716 172.434 174.900 0.418 0.000 1.338 145 G CA -1.162 44.315 45.100 0.629 0.000 0.883 145 G HN 0.286 nan 8.290 nan 0.000 0.570 146 P HA 0.511 nan 4.420 nan 0.000 0.271 146 P C 0.509 178.010 177.300 0.335 0.000 1.216 146 P CA 1.326 64.612 63.100 0.310 0.000 0.776 146 P CB 1.150 32.955 31.700 0.175 0.000 0.881 147 G N 1.526 110.522 108.800 0.326 0.000 2.313 147 G HA2 0.219 4.176 3.960 -0.004 0.000 0.296 147 G HA3 0.219 4.176 3.960 -0.004 0.000 0.296 147 G C -1.965 172.922 174.900 -0.021 0.000 1.356 147 G CA -0.901 44.321 45.100 0.205 0.000 0.833 147 G HN 0.607 nan 8.290 nan 0.000 0.552 148 L N 1.503 122.681 121.223 -0.075 0.000 2.315 148 L HA 0.628 4.966 4.340 -0.004 0.000 0.283 148 L C 0.758 177.398 176.870 -0.383 0.000 1.089 148 L CA -0.424 54.321 54.840 -0.159 0.000 0.833 148 L CB 1.052 43.109 42.059 -0.002 0.000 1.170 148 L HN 0.572 nan 8.230 nan 0.000 0.442 149 S N 3.179 118.704 115.700 -0.291 0.000 2.439 149 S HA 0.090 4.558 4.470 -0.004 0.000 0.282 149 S C 0.687 175.281 174.600 -0.011 0.000 1.170 149 S CA -0.567 57.571 58.200 -0.103 0.000 1.054 149 S CB 1.516 64.684 63.200 -0.053 0.000 0.956 149 S HN 0.834 nan 8.310 nan 0.000 0.490 150 Q N 4.966 124.785 119.800 0.031 0.000 2.079 150 Q HA 0.063 4.401 4.340 -0.004 0.000 0.200 150 Q C 2.008 178.004 176.000 -0.007 0.000 0.974 150 Q CA 2.341 58.153 55.803 0.016 0.000 0.840 150 Q CB -0.991 27.766 28.738 0.032 0.000 0.898 150 Q HN 0.922 nan 8.270 nan 0.000 0.430 151 G N -1.228 107.564 108.800 -0.014 0.000 2.418 151 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.217 151 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.217 151 G C 0.935 175.782 174.900 -0.089 0.000 1.158 151 G CA 1.129 46.202 45.100 -0.046 0.000 0.771 151 G HN 0.482 nan 8.290 nan 0.000 0.545 152 H N 0.231 119.266 119.070 -0.058 0.000 2.436 152 H HA 0.135 4.689 4.556 -0.004 0.000 0.294 152 H C 2.959 178.248 175.328 -0.066 0.000 1.048 152 H CA 1.238 57.231 56.048 -0.091 0.000 1.353 152 H CB 0.147 29.823 29.762 -0.143 0.000 1.414 152 H HN 0.300 nan 8.280 nan 0.000 0.536 153 S N 0.418 116.138 115.700 0.034 0.000 2.356 153 S HA -0.162 4.306 4.470 -0.004 0.000 0.223 153 S C 1.601 176.175 174.600 -0.042 0.000 1.032 153 S CA 1.584 59.779 58.200 -0.007 0.000 1.005 153 S CB -0.246 62.941 63.200 -0.021 0.000 0.867 153 S HN 0.740 nan 8.310 nan 0.000 0.449 154 D N 1.519 121.879 120.400 -0.066 0.000 2.347 154 D HA 0.184 4.822 4.640 -0.004 0.000 0.215 154 D C 1.558 177.771 176.300 -0.144 0.000 0.976 154 D CA 0.761 54.711 54.000 -0.083 0.000 0.884 154 D CB -0.224 40.542 40.800 -0.057 0.000 0.915 154 D HN 0.339 nan 8.370 nan 0.000 0.526 155 A N 0.703 123.375 122.820 -0.247 0.000 1.897 155 A HA 0.023 4.340 4.320 -0.004 0.000 0.215 155 A C 2.280 179.737 177.584 -0.212 0.000 1.181 155 A CA 0.761 52.551 52.037 -0.412 0.000 0.620 155 A CB -0.791 17.631 19.000 -0.963 0.000 0.821 155 A HN 0.302 nan 8.150 nan 0.000 0.443 156 L N -0.869 120.287 121.223 -0.112 0.000 2.083 156 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 156 L C 2.719 179.537 176.870 -0.087 0.000 1.083 156 L CA 1.305 56.098 54.840 -0.079 0.000 0.752 156 L CB -0.449 41.574 42.059 -0.061 0.000 0.899 156 L HN 0.384 nan 8.230 nan 0.000 0.433 157 R N -0.213 120.237 120.500 -0.083 0.000 2.237 157 R HA -0.088 4.250 4.340 -0.004 0.000 0.219 157 R C 2.038 178.298 176.300 -0.066 0.000 1.080 157 R CA 0.651 56.707 56.100 -0.073 0.000 0.995 157 R CB -0.150 30.114 30.300 -0.060 0.000 0.875 157 R HN 0.394 nan 8.270 nan 0.000 0.462 158 R N 0.376 120.831 120.500 -0.074 0.000 2.297 158 R HA 0.156 4.494 4.340 -0.004 0.000 0.197 158 R C 0.366 176.635 176.300 -0.051 0.000 0.943 158 R CA 0.193 56.256 56.100 -0.061 0.000 1.038 158 R CB 0.161 30.417 30.300 -0.073 0.000 0.957 158 R HN 0.130 nan 8.270 nan 0.000 0.484 159 I N 4.442 124.979 120.570 -0.055 0.000 2.436 159 I HA 0.064 4.232 4.170 -0.004 0.000 0.289 159 I C -1.877 174.223 176.117 -0.029 0.000 1.083 159 I CA -2.034 59.242 61.300 -0.040 0.000 1.372 159 I CB 0.585 38.558 38.000 -0.044 0.000 1.408 159 I HN -0.226 nan 8.210 nan 0.000 0.516 160 P HA -0.064 nan 4.420 nan 0.000 0.263 160 P C 0.874 178.167 177.300 -0.012 0.000 1.175 160 P CA 0.802 63.892 63.100 -0.016 0.000 0.761 160 P CB 0.641 32.335 31.700 -0.011 0.000 0.794 161 G N 1.369 110.161 108.800 -0.014 0.000 2.268 161 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.240 161 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.240 161 G C 0.031 174.927 174.900 -0.007 0.000 1.010 161 G CA -0.040 45.055 45.100 -0.008 0.000 0.618 161 G HN 0.571 nan 8.290 nan 0.000 0.516 162 V N 2.118 122.021 119.914 -0.018 0.000 2.470 162 V HA 0.278 4.396 4.120 -0.004 0.000 0.276 162 V C 1.399 177.455 176.094 -0.063 0.000 1.040 162 V CA 0.956 63.235 62.300 -0.034 0.000 1.008 162 V CB 1.362 33.154 31.823 -0.052 0.000 0.990 162 V HN 0.542 nan 8.190 nan 0.000 0.477 163 Q N 3.436 123.185 119.800 -0.085 0.000 2.165 163 Q HA 0.191 4.529 4.340 -0.004 0.000 0.197 163 Q C 0.241 176.133 176.000 -0.180 0.000 0.952 163 Q CA 0.831 56.570 55.803 -0.107 0.000 0.848 163 Q CB 0.479 29.162 28.738 -0.092 0.000 0.931 163 Q HN 0.605 nan 8.270 nan 0.000 0.470 164 K N -0.875 119.339 120.400 -0.309 0.000 2.532 164 K HA 0.747 5.065 4.320 -0.004 0.000 0.265 164 K C -1.788 174.472 176.600 -0.566 0.000 0.948 164 K CA -0.544 55.420 56.287 -0.538 0.000 0.842 164 K CB 2.558 34.464 32.500 -0.991 0.000 1.392 164 K HN 0.074 nan 8.250 nan 0.000 0.436 165 A N 0.927 123.519 122.820 -0.381 0.000 2.599 165 A HA 0.685 5.003 4.320 -0.004 0.000 0.294 165 A C -1.975 175.674 177.584 0.108 0.000 1.055 165 A CA -0.614 51.352 52.037 -0.119 0.000 0.683 165 A CB 1.780 20.710 19.000 -0.117 0.000 1.278 165 A HN 0.354 nan 8.150 nan 0.000 0.412 166 V N 1.297 121.279 119.914 0.114 0.000 2.971 166 V HA 0.745 4.863 4.120 -0.004 0.000 0.309 166 V C -1.368 174.617 176.094 -0.180 0.000 1.130 166 V CA -0.392 61.889 62.300 -0.032 0.000 0.964 166 V CB 2.040 33.828 31.823 -0.057 0.000 1.029 166 V HN 1.000 nan 8.190 nan 0.000 0.427 167 Q N 3.611 123.240 119.800 -0.284 0.000 2.321 167 Q HA 0.442 4.780 4.340 -0.004 0.000 0.270 167 Q C -2.287 173.483 176.000 -0.382 0.000 1.032 167 Q CA -0.501 55.176 55.803 -0.211 0.000 0.784 167 Q CB 1.974 30.739 28.738 0.045 0.000 1.264 167 Q HN 0.740 nan 8.270 nan 0.000 0.448 168 Y N 1.033 121.395 120.300 0.104 0.000 2.331 168 Y HA 0.326 4.874 4.550 -0.004 0.000 0.338 168 Y C 0.264 176.204 175.900 0.067 0.000 0.992 168 Y CA -0.513 57.634 58.100 0.078 0.000 1.121 168 Y CB 2.014 40.569 38.460 0.160 0.000 1.184 168 Y HN 0.309 nan 8.280 nan 0.000 0.469 169 T N 5.726 120.401 114.554 0.202 0.000 2.743 169 T HA 0.524 4.871 4.350 -0.004 0.000 0.293 169 T C -0.284 174.637 174.700 0.369 0.000 0.945 169 T CA -0.509 61.726 62.100 0.224 0.000 1.030 169 T CB -0.036 68.976 68.868 0.240 0.000 0.912 169 T HN 0.363 nan 8.240 nan 0.000 0.483 170 L N 6.814 128.247 121.223 0.349 0.000 2.319 170 L HA 0.458 4.796 4.340 -0.004 0.000 0.281 170 L C -2.190 174.890 176.870 0.350 0.000 1.005 170 L CA -2.238 52.793 54.840 0.319 0.000 0.828 170 L CB 1.776 43.970 42.059 0.225 0.000 1.227 170 L HN 0.359 nan 8.230 nan 0.000 0.415 171 P HA 0.117 nan 4.420 nan 0.000 0.284 171 P C -0.573 176.775 177.300 0.080 0.000 1.258 171 P CA -0.530 62.700 63.100 0.216 0.000 0.824 171 P CB 1.924 33.819 31.700 0.326 0.000 1.038 172 S N 0.704 116.417 115.700 0.022 0.000 2.481 172 S HA 0.281 4.748 4.470 -0.004 0.000 0.276 172 S C 1.602 176.142 174.600 -0.100 0.000 1.247 172 S CA 0.322 58.517 58.200 -0.009 0.000 1.053 172 S CB -0.368 62.836 63.200 0.008 0.000 0.925 172 S HN 0.504 nan 8.310 nan 0.000 0.491 173 E N 3.805 123.943 120.200 -0.103 0.000 2.204 173 E HA -0.131 4.217 4.350 -0.004 0.000 0.194 173 E C 1.292 177.789 176.600 -0.172 0.000 0.989 173 E CA 1.621 57.921 56.400 -0.167 0.000 0.824 173 E CB -0.711 28.924 29.700 -0.109 0.000 0.756 173 E HN 0.878 nan 8.360 nan 0.000 0.477 174 D N 0.029 120.362 120.400 -0.112 0.000 2.097 174 D HA -0.002 4.636 4.640 -0.004 0.000 0.197 174 D C 2.320 178.548 176.300 -0.120 0.000 0.984 174 D CA 1.675 55.617 54.000 -0.096 0.000 0.826 174 D CB -0.479 40.288 40.800 -0.055 0.000 0.973 174 D HN 0.472 nan 8.370 nan 0.000 0.460 175 A N 0.765 123.522 122.820 -0.106 0.000 1.877 175 A HA -0.147 4.170 4.320 -0.004 0.000 0.216 175 A C 2.384 179.824 177.584 -0.239 0.000 1.186 175 A CA 0.995 52.988 52.037 -0.074 0.000 0.620 175 A CB -0.939 18.124 19.000 0.106 0.000 0.822 175 A HN 0.197 nan 8.150 nan 0.000 0.443 176 L N -0.732 120.174 121.223 -0.529 0.000 1.990 176 L HA -0.230 4.108 4.340 -0.004 0.000 0.213 176 L C 2.778 179.382 176.870 -0.442 0.000 1.072 176 L CA 1.879 56.216 54.840 -0.839 0.000 0.755 176 L CB -0.309 41.247 42.059 -0.839 0.000 0.889 176 L HN 0.345 nan 8.230 nan 0.000 0.432 177 E N -0.030 119.997 120.200 -0.289 0.000 2.106 177 E HA -0.208 4.139 4.350 -0.004 0.000 0.192 177 E C 2.188 178.707 176.600 -0.136 0.000 0.984 177 E CA 1.141 57.431 56.400 -0.183 0.000 0.806 177 E CB 0.038 29.657 29.700 -0.135 0.000 0.750 177 E HN 0.417 nan 8.360 nan 0.000 0.458 178 K N -0.049 120.273 120.400 -0.130 0.000 2.148 178 K HA -0.033 4.284 4.320 -0.004 0.000 0.204 178 K C 2.015 178.566 176.600 -0.081 0.000 1.050 178 K CA 0.958 57.191 56.287 -0.090 0.000 0.942 178 K CB -0.037 32.414 32.500 -0.081 0.000 0.724 178 K HN 0.023 nan 8.250 nan 0.000 0.446 179 A N 1.243 123.996 122.820 -0.111 0.000 2.015 179 A HA -0.124 4.194 4.320 -0.004 0.000 0.219 179 A C 1.903 179.487 177.584 -0.000 0.000 1.163 179 A CA 1.076 53.086 52.037 -0.045 0.000 0.646 179 A CB -0.230 18.774 19.000 0.007 0.000 0.806 179 A HN 0.193 nan 8.150 nan 0.000 0.448 180 R N -0.856 119.613 120.500 -0.052 0.000 2.193 180 R HA 0.069 4.407 4.340 -0.004 0.000 0.213 180 R C 1.753 178.045 176.300 -0.014 0.000 1.055 180 R CA 0.826 56.908 56.100 -0.029 0.000 0.995 180 R CB -0.051 30.212 30.300 -0.061 0.000 0.893 180 R HN 0.423 nan 8.270 nan 0.000 0.459 181 R N -0.651 119.836 120.500 -0.022 0.000 2.312 181 R HA 0.135 4.473 4.340 -0.004 0.000 0.205 181 R C 0.680 176.981 176.300 0.001 0.000 0.904 181 R CA 0.592 56.683 56.100 -0.015 0.000 1.052 181 R CB 0.920 31.204 30.300 -0.027 0.000 1.014 181 R HN 0.308 nan 8.270 nan 0.000 0.503 182 G N 1.899 110.711 108.800 0.020 0.000 2.137 182 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.237 182 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.237 182 G C 0.227 175.147 174.900 0.034 0.000 1.002 182 G CA 0.168 45.295 45.100 0.044 0.000 0.702 182 G HN 0.444 nan 8.290 nan 0.000 0.515 183 E N -0.545 119.661 120.200 0.011 0.000 2.451 183 E HA 0.485 4.833 4.350 -0.004 0.000 0.194 183 E C 1.638 178.236 176.600 -0.003 0.000 1.027 183 E CA 0.362 56.764 56.400 0.002 0.000 0.914 183 E CB 0.554 30.245 29.700 -0.015 0.000 1.054 183 E HN 0.622 nan 8.360 nan 0.000 0.461 184 A N 0.449 123.270 122.820 0.001 0.000 2.574 184 A HA 0.302 4.620 4.320 -0.004 0.000 0.283 184 A C 1.750 179.412 177.584 0.130 0.000 1.270 184 A CA 0.026 52.035 52.037 -0.047 0.000 0.945 184 A CB 0.042 18.857 19.000 -0.308 0.000 1.127 184 A HN 0.286 nan 8.150 nan 0.000 0.522 185 G N 0.874 109.771 108.800 0.162 0.000 2.535 185 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.218 185 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.218 185 G C 0.856 175.821 174.900 0.108 0.000 1.122 185 G CA 1.178 46.378 45.100 0.167 0.000 0.769 185 G HN 0.646 nan 8.290 nan 0.000 0.549 186 D N -0.723 119.727 120.400 0.082 0.000 2.349 186 D HA 0.098 4.735 4.640 -0.004 0.000 0.214 186 D C 0.518 176.853 176.300 0.058 0.000 1.063 186 D CA -0.257 53.774 54.000 0.052 0.000 0.847 186 D CB 0.267 41.084 40.800 0.028 0.000 0.933 186 D HN 0.025 nan 8.370 nan 0.000 0.513 187 L N 1.613 122.896 121.223 0.100 0.000 2.322 187 L HA 0.426 4.764 4.340 -0.004 0.000 0.279 187 L C 0.729 177.682 176.870 0.139 0.000 1.036 187 L CA -0.583 54.310 54.840 0.089 0.000 0.807 187 L CB 1.614 43.696 42.059 0.038 0.000 1.226 187 L HN 0.027 nan 8.230 nan 0.000 0.433 188 T N -1.788 112.803 114.554 0.062 0.000 2.938 188 T HA 0.518 4.865 4.350 -0.004 0.000 0.285 188 T C 1.158 175.880 174.700 0.036 0.000 1.028 188 T CA -0.162 61.961 62.100 0.038 0.000 1.005 188 T CB 1.340 70.204 68.868 -0.007 0.000 1.157 188 T HN 0.607 nan 8.240 nan 0.000 0.550 189 G N 0.043 108.869 108.800 0.044 0.000 2.462 189 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.220 189 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.220 189 G C 1.328 176.384 174.900 0.260 0.000 1.121 189 G CA 0.378 45.577 45.100 0.163 0.000 0.758 189 G HN 0.758 nan 8.290 nan 0.000 0.559 190 K N -0.041 120.343 120.400 -0.026 0.000 2.217 190 K HA -0.033 4.285 4.320 -0.004 0.000 0.202 190 K C 2.471 179.024 176.600 -0.079 0.000 1.051 190 K CA 0.925 56.997 56.287 -0.358 0.000 0.952 190 K CB -0.036 32.118 32.500 -0.576 0.000 0.736 190 K HN 0.405 nan 8.250 nan 0.000 0.453 191 Q N -0.067 119.731 119.800 -0.004 0.000 2.424 191 Q HA -0.024 4.313 4.340 -0.004 0.000 0.204 191 Q C 1.250 177.282 176.000 0.054 0.000 0.933 191 Q CA 1.156 56.976 55.803 0.028 0.000 0.929 191 Q CB 0.450 29.194 28.738 0.010 0.000 1.037 191 Q HN 0.307 nan 8.270 nan 0.000 0.511 192 T N -3.230 111.354 114.554 0.050 0.000 3.134 192 T HA 0.171 4.519 4.350 -0.004 0.000 0.260 192 T C -0.239 174.351 174.700 -0.183 0.000 1.027 192 T CA -0.313 61.756 62.100 -0.052 0.000 0.913 192 T CB 0.050 68.833 68.868 -0.143 0.000 1.046 192 T HN 0.090 nan 8.240 nan 0.000 0.553 193 H N 0.571 119.801 119.070 0.267 0.000 2.759 193 H HA 0.579 5.133 4.556 -0.004 0.000 0.354 193 H C -0.731 174.780 175.328 0.305 0.000 1.074 193 H CA -0.880 55.360 56.048 0.319 0.000 1.226 193 H CB 1.861 31.870 29.762 0.412 0.000 1.648 193 H HN 0.103 nan 8.280 nan 0.000 0.529 194 K N 2.879 123.480 120.400 0.335 0.000 2.159 194 K HA 0.467 4.785 4.320 -0.004 0.000 0.266 194 K C -0.697 176.030 176.600 0.212 0.000 0.975 194 K CA -0.876 55.562 56.287 0.252 0.000 0.865 194 K CB 0.873 33.482 32.500 0.180 0.000 1.087 194 K HN 0.633 nan 8.250 nan 0.000 0.446 195 R N 3.601 124.203 120.500 0.170 0.000 2.246 195 R HA 0.121 4.459 4.340 -0.004 0.000 0.332 195 R C -0.687 175.681 176.300 0.114 0.000 0.974 195 R CA -0.606 55.568 56.100 0.123 0.000 0.837 195 R CB 1.536 31.898 30.300 0.104 0.000 1.145 195 R HN 0.591 nan 8.270 nan 0.000 0.467 196 Q N 3.552 123.420 119.800 0.113 0.000 2.340 196 Q HA 0.288 4.626 4.340 -0.004 0.000 0.259 196 Q C -1.117 174.856 176.000 -0.045 0.000 0.964 196 Q CA -0.522 55.303 55.803 0.036 0.000 0.900 196 Q CB 1.095 29.933 28.738 0.166 0.000 1.228 196 Q HN 0.681 nan 8.270 nan 0.000 0.449 197 C N 4.251 123.387 119.300 -0.274 0.000 2.376 197 C HA 0.619 5.077 4.460 -0.004 0.000 0.335 197 C C -0.761 173.876 174.990 -0.589 0.000 1.229 197 C CA -0.700 58.121 59.018 -0.329 0.000 1.867 197 C CB -0.000 27.517 27.740 -0.371 0.000 2.319 197 C HN 0.761 nan 8.230 nan 0.000 0.515 198 F N 1.820 121.667 119.950 -0.171 0.000 2.499 198 F HA 0.606 5.131 4.527 -0.004 0.000 0.333 198 F C -0.061 175.652 175.800 -0.145 0.000 1.138 198 F CA -0.521 57.383 58.000 -0.161 0.000 0.945 198 F CB 1.485 40.339 39.000 -0.244 0.000 1.181 198 F HN 0.281 nan 8.300 nan 0.000 0.435 199 V N 3.923 123.783 119.914 -0.089 0.000 2.656 199 V HA 0.564 4.681 4.120 -0.004 0.000 0.307 199 V C -0.657 175.440 176.094 0.005 0.000 1.051 199 V CA -0.983 61.246 62.300 -0.119 0.000 0.893 199 V CB 2.131 33.810 31.823 -0.240 0.000 0.999 199 V HN 0.393 nan 8.190 nan 0.000 0.426 200 V N 3.297 123.149 119.914 -0.102 0.000 2.398 200 V HA 0.934 5.051 4.120 -0.004 0.000 0.286 200 V C 0.264 176.370 176.094 0.021 0.000 1.026 200 V CA 0.063 62.343 62.300 -0.034 0.000 0.868 200 V CB 1.165 32.884 31.823 -0.173 0.000 0.982 200 V HN 1.191 nan 8.190 nan 0.000 0.443 201 A N 3.462 126.351 122.820 0.115 0.000 2.608 201 A HA 0.603 4.921 4.320 -0.004 0.000 0.292 201 A C -1.132 176.554 177.584 0.169 0.000 1.066 201 A CA -0.749 51.354 52.037 0.111 0.000 0.676 201 A CB 1.266 20.337 19.000 0.118 0.000 1.277 201 A HN 0.759 nan 8.150 nan 0.000 0.413 202 D N 0.881 121.311 120.400 0.049 0.000 2.424 202 D HA 0.437 5.075 4.640 -0.004 0.000 0.244 202 D C 1.401 177.556 176.300 -0.241 0.000 1.134 202 D CA 0.872 54.841 54.000 -0.052 0.000 0.881 202 D CB 1.169 41.929 40.800 -0.066 0.000 1.191 202 D HN 0.776 nan 8.370 nan 0.000 0.445 203 A N 3.524 126.046 122.820 -0.498 0.000 2.076 203 A HA -0.113 4.205 4.320 -0.004 0.000 0.220 203 A C 2.065 179.239 177.584 -0.682 0.000 1.160 203 A CA 1.790 53.185 52.037 -1.070 0.000 0.653 203 A CB -0.724 17.923 19.000 -0.588 0.000 0.801 203 A HN 0.664 nan 8.150 nan 0.000 0.455 204 A N -0.502 122.109 122.820 -0.348 0.000 2.014 204 A HA -0.079 4.239 4.320 -0.004 0.000 0.218 204 A C 1.529 179.017 177.584 -0.161 0.000 1.163 204 A CA 1.564 53.477 52.037 -0.208 0.000 0.652 204 A CB -0.227 18.695 19.000 -0.130 0.000 0.808 204 A HN 0.419 nan 8.150 nan 0.000 0.449 205 D N -1.521 118.795 120.400 -0.140 0.000 2.350 205 D HA 0.025 4.662 4.640 -0.004 0.000 0.213 205 D C 1.218 177.508 176.300 -0.017 0.000 1.031 205 D CA 0.271 54.241 54.000 -0.050 0.000 0.861 205 D CB -0.266 40.528 40.800 -0.010 0.000 0.926 205 D HN 0.448 nan 8.370 nan 0.000 0.520 206 H N 1.453 120.308 119.070 -0.358 0.000 2.289 206 H HA -0.164 4.390 4.556 -0.004 0.000 0.294 206 H C 2.404 177.627 175.328 -0.175 0.000 1.095 206 H CA 2.117 57.807 56.048 -0.596 0.000 1.256 206 H CB -0.800 28.419 29.762 -0.906 0.000 1.359 206 H HN 0.403 nan 8.280 nan 0.000 0.487 207 E N 1.719 121.930 120.200 0.019 0.000 2.058 207 E HA -0.240 4.107 4.350 -0.004 0.000 0.194 207 E C 2.358 178.986 176.600 0.047 0.000 0.997 207 E CA 1.640 58.065 56.400 0.041 0.000 0.801 207 E CB -0.592 29.115 29.700 0.011 0.000 0.746 207 E HN 0.546 nan 8.360 nan 0.000 0.450 208 R N -0.410 120.106 120.500 0.027 0.000 2.066 208 R HA 0.012 4.350 4.340 -0.004 0.000 0.232 208 R C 2.616 178.941 176.300 0.042 0.000 1.131 208 R CA 1.450 57.565 56.100 0.026 0.000 0.955 208 R CB -0.429 29.877 30.300 0.010 0.000 0.851 208 R HN 0.479 nan 8.270 nan 0.000 0.432 209 I N 0.832 121.441 120.570 0.065 0.000 2.264 209 I HA -0.274 3.893 4.170 -0.004 0.000 0.248 209 I C 2.506 178.674 176.117 0.085 0.000 1.111 209 I CA 1.607 62.958 61.300 0.085 0.000 1.382 209 I CB -0.356 37.734 38.000 0.150 0.000 1.060 209 I HN 0.413 nan 8.210 nan 0.000 0.418 210 E N 1.286 121.581 120.200 0.159 0.000 2.077 210 E HA -0.276 4.071 4.350 -0.004 0.000 0.193 210 E C 2.075 178.676 176.600 0.002 0.000 0.989 210 E CA 1.348 57.797 56.400 0.081 0.000 0.800 210 E CB -0.141 29.657 29.700 0.164 0.000 0.746 210 E HN 0.424 nan 8.360 nan 0.000 0.452 211 N N 0.347 119.063 118.700 0.026 0.000 2.188 211 N HA -0.174 4.564 4.740 -0.004 0.000 0.184 211 N C 1.114 176.628 175.510 0.007 0.000 1.018 211 N CA 1.563 54.623 53.050 0.016 0.000 0.858 211 N CB -0.112 38.389 38.487 0.025 0.000 0.989 211 N HN 0.139 nan 8.380 nan 0.000 0.426 212 D N 0.823 121.224 120.400 0.002 0.000 2.178 212 D HA -0.030 4.608 4.640 -0.004 0.000 0.202 212 D C 2.058 178.342 176.300 -0.027 0.000 0.974 212 D CA 0.548 54.547 54.000 -0.002 0.000 0.841 212 D CB -0.067 40.731 40.800 -0.004 0.000 0.953 212 D HN 0.420 nan 8.370 nan 0.000 0.478 213 I N 0.328 120.837 120.570 -0.103 0.000 2.193 213 I HA -0.173 3.995 4.170 -0.004 0.000 0.240 213 I C 2.373 178.372 176.117 -0.196 0.000 1.084 213 I CA 0.819 61.957 61.300 -0.270 0.000 1.365 213 I CB -0.181 37.541 38.000 -0.463 0.000 1.064 213 I HN -0.107 nan 8.210 nan 0.000 0.410 214 R N 0.425 120.859 120.500 -0.110 0.000 2.120 214 R HA -0.122 4.216 4.340 -0.004 0.000 0.234 214 R C 1.873 178.232 176.300 0.098 0.000 1.123 214 R CA 1.888 57.989 56.100 0.001 0.000 0.975 214 R CB -0.416 29.883 30.300 -0.001 0.000 0.866 214 R HN 0.490 nan 8.270 nan 0.000 0.446 215 T N -2.679 111.925 114.554 0.082 0.000 3.145 215 T HA 0.195 4.543 4.350 -0.004 0.000 0.255 215 T C 0.620 175.400 174.700 0.133 0.000 1.039 215 T CA -0.268 61.893 62.100 0.101 0.000 0.928 215 T CB 0.111 69.018 68.868 0.066 0.000 1.029 215 T HN -0.006 nan 8.240 nan 0.000 0.554 216 M N 4.423 124.138 119.600 0.192 0.000 2.292 216 M HA 0.266 4.743 4.480 -0.004 0.000 0.342 216 M C -2.271 174.186 176.300 0.263 0.000 1.538 216 M CA -2.226 53.214 55.300 0.235 0.000 1.163 216 M CB 0.771 33.568 32.600 0.329 0.000 1.823 216 M HN -0.019 nan 8.290 nan 0.000 0.462 217 P HA 0.029 nan 4.420 nan 0.000 0.270 217 P C -0.406 176.984 177.300 0.150 0.000 1.223 217 P CA 0.317 63.506 63.100 0.149 0.000 0.785 217 P CB 0.697 32.456 31.700 0.099 0.000 0.923 218 D N -0.349 120.090 120.400 0.066 0.000 3.821 218 D HA -0.277 4.360 4.640 -0.004 0.000 0.204 218 D C 1.428 177.646 176.300 -0.136 0.000 1.303 218 D CA 2.129 56.081 54.000 -0.080 0.000 2.340 218 D CB -2.020 38.633 40.800 -0.246 0.000 1.233 218 D HN 0.494 nan 8.370 nan 0.000 0.420 219 Y N -1.148 119.081 120.300 -0.118 0.000 2.206 219 Y HA 0.166 4.714 4.550 -0.004 0.000 0.292 219 Y C 2.292 177.895 175.900 -0.495 0.000 1.123 219 Y CA 1.212 59.071 58.100 -0.402 0.000 1.142 219 Y CB -0.234 37.828 38.460 -0.663 0.000 1.006 219 Y HN 0.141 nan 8.280 nan 0.000 0.518 220 F N -1.931 118.204 119.950 0.307 0.000 2.711 220 F HA 0.183 4.708 4.527 -0.004 0.000 0.296 220 F C 0.629 176.625 175.800 0.326 0.000 1.096 220 F CA -0.780 57.380 58.000 0.266 0.000 1.280 220 F CB -0.262 38.830 39.000 0.153 0.000 1.060 220 F HN -0.292 nan 8.300 nan 0.000 0.608 221 V N 0.089 120.235 119.914 0.387 0.000 2.673 221 V HA 0.556 4.674 4.120 -0.004 0.000 0.303 221 V C 1.037 177.251 176.094 0.200 0.000 1.046 221 V CA 0.350 62.802 62.300 0.254 0.000 1.126 221 V CB 0.357 32.279 31.823 0.164 0.000 0.934 221 V HN 0.702 nan 8.190 nan 0.000 0.487 222 G N 2.770 111.640 108.800 0.118 0.000 2.213 222 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.236 222 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.236 222 G C -0.221 174.619 174.900 -0.099 0.000 0.991 222 G CA 0.352 45.434 45.100 -0.030 0.000 0.629 222 G HN 1.018 nan 8.290 nan 0.000 0.517 223 Y N 0.658 121.033 120.300 0.125 0.000 2.496 223 Y HA 0.607 5.154 4.550 -0.004 0.000 0.331 223 Y C 0.632 176.611 175.900 0.132 0.000 1.140 223 Y CA -0.745 57.439 58.100 0.140 0.000 1.166 223 Y CB 1.137 39.700 38.460 0.171 0.000 1.249 223 Y HN 0.136 nan 8.280 nan 0.000 0.479 224 E N 1.842 122.223 120.200 0.303 0.000 2.180 224 E HA 0.379 4.727 4.350 -0.004 0.000 0.283 224 E C -1.595 175.129 176.600 0.205 0.000 1.061 224 E CA -0.196 56.321 56.400 0.195 0.000 0.861 224 E CB 0.544 30.337 29.700 0.156 0.000 1.056 224 E HN 0.407 nan 8.360 nan 0.000 0.407 225 V N 4.960 124.963 119.914 0.149 0.000 2.495 225 V HA 0.251 4.369 4.120 -0.004 0.000 0.298 225 V C -0.277 175.813 176.094 -0.006 0.000 1.031 225 V CA -0.714 61.642 62.300 0.094 0.000 0.871 225 V CB 1.696 33.574 31.823 0.090 0.000 0.988 225 V HN 0.724 nan 8.190 nan 0.000 0.432 226 E N 3.806 123.973 120.200 -0.055 0.000 2.158 226 E HA 0.614 4.962 4.350 -0.004 0.000 0.271 226 E C -1.697 174.746 176.600 -0.262 0.000 0.911 226 E CA -0.493 55.832 56.400 -0.124 0.000 0.767 226 E CB 1.952 31.592 29.700 -0.100 0.000 1.120 226 E HN 0.471 nan 8.360 nan 0.000 0.405 227 V N 5.350 125.077 119.914 -0.311 0.000 2.357 227 V HA 0.340 4.458 4.120 -0.004 0.000 0.284 227 V C -0.451 175.292 176.094 -0.584 0.000 1.018 227 V CA -0.983 61.014 62.300 -0.505 0.000 0.841 227 V CB 1.361 32.867 31.823 -0.529 0.000 0.991 227 V HN 0.655 nan 8.190 nan 0.000 0.437 228 N N 4.344 122.618 118.700 -0.711 0.000 2.417 228 N HA 0.520 5.257 4.740 -0.004 0.000 0.274 228 N C -1.233 173.989 175.510 -0.480 0.000 0.987 228 N CA -0.294 52.440 53.050 -0.527 0.000 0.912 228 N CB 2.072 40.203 38.487 -0.594 0.000 1.177 228 N HN 0.412 nan 8.380 nan 0.000 0.490 229 F N 2.804 122.685 119.950 -0.114 0.000 2.404 229 F HA 0.509 5.033 4.527 -0.004 0.000 0.354 229 F C 0.958 176.780 175.800 0.037 0.000 1.122 229 F CA -0.867 57.050 58.000 -0.138 0.000 1.080 229 F CB 0.739 39.495 39.000 -0.406 0.000 1.131 229 F HN 0.285 nan 8.300 nan 0.000 0.471 230 I N -0.191 120.543 120.570 0.273 0.000 2.892 230 I HA 0.555 4.723 4.170 -0.004 0.000 0.306 230 I C -0.661 175.586 176.117 0.217 0.000 1.078 230 I CA -1.237 60.220 61.300 0.261 0.000 1.032 230 I CB 2.085 40.272 38.000 0.311 0.000 1.229 230 I HN 0.451 nan 8.210 nan 0.000 0.435 231 D N 2.262 122.774 120.400 0.187 0.000 2.360 231 D HA -0.006 4.631 4.640 -0.004 0.000 0.242 231 D C 0.374 176.772 176.300 0.164 0.000 1.184 231 D CA -0.200 53.888 54.000 0.147 0.000 0.930 231 D CB 1.869 42.738 40.800 0.115 0.000 1.161 231 D HN 0.880 nan 8.370 nan 0.000 0.447 232 E N 0.369 120.644 120.200 0.125 0.000 2.106 232 E HA -0.157 4.191 4.350 -0.004 0.000 0.192 232 E C 2.032 178.741 176.600 0.182 0.000 0.984 232 E CA 1.049 57.535 56.400 0.142 0.000 0.806 232 E CB -0.153 29.593 29.700 0.077 0.000 0.750 232 E HN 0.611 nan 8.360 nan 0.000 0.458 233 A N 0.108 123.006 122.820 0.130 0.000 1.933 233 A HA -0.166 4.151 4.320 -0.004 0.000 0.218 233 A C 2.323 179.980 177.584 0.121 0.000 1.175 233 A CA 1.932 54.035 52.037 0.109 0.000 0.628 233 A CB -0.766 18.279 19.000 0.075 0.000 0.814 233 A HN 0.274 nan 8.150 nan 0.000 0.444 234 T N -1.038 113.603 114.554 0.145 0.000 2.857 234 T HA -0.065 4.282 4.350 -0.004 0.000 0.266 234 T C 1.582 176.398 174.700 0.194 0.000 1.048 234 T CA 1.326 63.510 62.100 0.139 0.000 1.139 234 T CB -0.359 68.601 68.868 0.153 0.000 0.874 234 T HN 0.453 nan 8.240 nan 0.000 0.455 235 F N 2.626 122.650 119.950 0.124 0.000 2.046 235 F HA -0.165 4.360 4.527 -0.004 0.000 0.297 235 F C 1.995 177.876 175.800 0.135 0.000 1.123 235 F CA 1.551 59.636 58.000 0.143 0.000 1.199 235 F CB -0.417 38.617 39.000 0.058 0.000 0.972 235 F HN 0.032 nan 8.300 nan 0.000 0.474 236 D N -0.319 120.221 120.400 0.233 0.000 2.158 236 D HA -0.178 4.460 4.640 -0.004 0.000 0.197 236 D C 2.453 178.753 176.300 0.001 0.000 0.995 236 D CA 1.904 55.977 54.000 0.122 0.000 0.846 236 D CB -0.461 40.427 40.800 0.146 0.000 0.941 236 D HN 0.442 nan 8.370 nan 0.000 0.456 237 S N -0.774 114.922 115.700 -0.007 0.000 2.470 237 S HA 0.085 4.553 4.470 -0.004 0.000 0.222 237 S C 1.579 176.111 174.600 -0.113 0.000 1.024 237 S CA 0.045 58.218 58.200 -0.045 0.000 0.931 237 S CB 0.127 63.313 63.200 -0.023 0.000 0.791 237 S HN 0.211 nan 8.310 nan 0.000 0.513 238 E N 0.315 120.416 120.200 -0.165 0.000 2.460 238 E HA 0.116 4.463 4.350 -0.004 0.000 0.200 238 E C -0.137 176.119 176.600 -0.572 0.000 1.011 238 E CA 0.200 56.397 56.400 -0.340 0.000 0.912 238 E CB 0.207 29.682 29.700 -0.374 0.000 0.953 238 E HN 0.605 nan 8.360 nan 0.000 0.494 239 H N 0.592 119.448 119.070 -0.357 0.000 2.355 239 H HA 0.139 4.693 4.556 -0.004 0.000 0.232 239 H C 0.612 175.750 175.328 -0.318 0.000 1.422 239 H CA 0.164 55.982 56.048 -0.383 0.000 1.261 239 H CB 0.504 29.868 29.762 -0.663 0.000 1.595 239 H HN 0.114 nan 8.280 nan 0.000 0.529 240 T N -2.548 111.929 114.554 -0.129 0.000 3.037 240 T HA 0.124 4.472 4.350 -0.004 0.000 0.251 240 T C 1.419 176.100 174.700 -0.032 0.000 1.079 240 T CA 0.009 62.063 62.100 -0.077 0.000 1.067 240 T CB 0.622 69.449 68.868 -0.068 0.000 0.948 240 T HN 0.319 nan 8.240 nan 0.000 0.496 241 G N 0.920 109.705 108.800 -0.024 0.000 2.599 241 G HA2 0.560 4.517 3.960 -0.004 0.000 0.264 241 G HA3 0.560 4.517 3.960 -0.004 0.000 0.264 241 G C -0.091 174.840 174.900 0.051 0.000 1.200 241 G CA -0.825 44.279 45.100 0.006 0.000 0.896 241 G HN 0.403 nan 8.290 nan 0.000 0.536 242 M N 1.653 121.285 119.600 0.053 0.000 3.320 242 M HA 0.190 4.668 4.480 -0.004 0.000 0.414 242 M C -2.555 173.800 176.300 0.092 0.000 1.553 242 M CA -1.021 54.325 55.300 0.077 0.000 0.742 242 M CB 1.909 34.549 32.600 0.067 0.000 1.434 242 M HN 0.332 nan 8.290 nan 0.000 0.505 243 P HA 0.281 nan 4.420 nan 0.000 0.274 243 P C -0.899 176.505 177.300 0.174 0.000 1.237 243 P CA 0.405 63.555 63.100 0.085 0.000 0.793 243 P CB 1.424 33.154 31.700 0.049 0.000 0.977 244 H N -1.017 118.055 119.070 0.003 0.000 2.887 244 H HA 0.644 5.197 4.556 -0.004 0.000 0.290 244 H C -0.331 174.883 175.328 -0.191 0.000 1.429 244 H CA 0.515 56.587 56.048 0.039 0.000 1.137 244 H CB 1.304 31.203 29.762 0.229 0.000 1.824 244 H HN 0.824 nan 8.280 nan 0.000 0.520 245 G N -1.256 107.345 108.800 -0.332 0.000 2.351 245 G HA2 0.558 4.515 3.960 -0.004 0.000 0.279 245 G HA3 0.558 4.515 3.960 -0.004 0.000 0.279 245 G C -0.570 174.301 174.900 -0.049 0.000 1.297 245 G CA 0.224 45.027 45.100 -0.495 0.000 0.886 245 G HN 1.408 nan 8.290 nan 0.000 0.493 246 G N -1.899 106.962 108.800 0.102 0.000 2.327 246 G HA2 0.602 4.560 3.960 -0.004 0.000 0.291 246 G HA3 0.602 4.560 3.960 -0.004 0.000 0.291 246 G C -1.755 173.212 174.900 0.110 0.000 1.290 246 G CA -0.384 44.956 45.100 0.399 0.000 0.857 246 G HN 1.184 nan 8.290 nan 0.000 0.520 247 H N -1.359 117.789 119.070 0.129 0.000 2.806 247 H HA 0.588 5.141 4.556 -0.004 0.000 0.367 247 H C -1.294 173.935 175.328 -0.165 0.000 1.136 247 H CA -0.694 55.326 56.048 -0.046 0.000 1.178 247 H CB 2.680 32.426 29.762 -0.026 0.000 1.718 247 H HN 0.361 nan 8.280 nan 0.000 0.540 248 V N 4.739 124.580 119.914 -0.122 0.000 2.350 248 V HA 0.301 4.418 4.120 -0.004 0.000 0.285 248 V C 0.093 176.215 176.094 0.046 0.000 1.014 248 V CA -0.432 61.788 62.300 -0.134 0.000 0.831 248 V CB 1.075 32.752 31.823 -0.243 0.000 1.000 248 V HN 0.529 nan 8.190 nan 0.000 0.433 249 I N 4.136 124.783 120.570 0.128 0.000 2.406 249 I HA 0.558 4.726 4.170 -0.004 0.000 0.290 249 I C -0.069 176.128 176.117 0.133 0.000 0.999 249 I CA -0.131 61.253 61.300 0.140 0.000 1.124 249 I CB 2.167 40.269 38.000 0.170 0.000 1.289 249 I HN 0.489 nan 8.210 nan 0.000 0.441 250 T N 3.267 117.881 114.554 0.100 0.000 2.861 250 T HA 0.561 4.909 4.350 -0.004 0.000 0.287 250 T C -0.158 174.612 174.700 0.118 0.000 1.003 250 T CA -0.686 61.472 62.100 0.098 0.000 0.977 250 T CB 1.891 70.781 68.868 0.036 0.000 0.996 250 T HN 0.712 nan 8.240 nan 0.000 0.448 251 T N -0.360 114.281 114.554 0.145 0.000 2.924 251 T HA 0.908 5.255 4.350 -0.004 0.000 0.291 251 T C -0.145 174.658 174.700 0.171 0.000 1.045 251 T CA -0.966 61.218 62.100 0.140 0.000 1.015 251 T CB 2.131 71.067 68.868 0.113 0.000 1.103 251 T HN 0.888 nan 8.240 nan 0.000 0.496 252 G N 0.241 109.151 108.800 0.183 0.000 2.720 252 G HA2 0.532 4.489 3.960 -0.004 0.000 0.295 252 G HA3 0.532 4.489 3.960 -0.004 0.000 0.295 252 G C -2.139 172.901 174.900 0.233 0.000 1.437 252 G CA -0.693 44.526 45.100 0.199 0.000 0.886 252 G HN 0.881 nan 8.290 nan 0.000 0.509 253 D N 0.043 120.555 120.400 0.186 0.000 2.375 253 D HA 0.438 5.076 4.640 -0.004 0.000 0.247 253 D C 0.500 176.929 176.300 0.215 0.000 1.061 253 D CA -0.410 53.703 54.000 0.188 0.000 0.834 253 D CB 1.942 42.795 40.800 0.088 0.000 1.247 253 D HN 0.365 nan 8.370 nan 0.000 0.489 254 T N -0.002 114.743 114.554 0.319 0.000 3.248 254 T HA 0.474 4.822 4.350 -0.004 0.000 0.271 254 T C 0.865 175.731 174.700 0.278 0.000 1.005 254 T CA -0.067 62.196 62.100 0.271 0.000 0.902 254 T CB 0.156 69.199 68.868 0.291 0.000 1.102 254 T HN 0.638 nan 8.240 nan 0.000 0.548 255 G N -0.084 108.829 108.800 0.187 0.000 2.618 255 G HA2 0.374 4.331 3.960 -0.004 0.000 0.180 255 G HA3 0.374 4.331 3.960 -0.004 0.000 0.180 255 G C 0.774 175.647 174.900 -0.045 0.000 1.092 255 G CA -0.113 45.058 45.100 0.119 0.000 0.856 255 G HN 1.620 nan 8.290 nan 0.000 0.496 256 G N -1.700 107.007 108.800 -0.155 0.000 2.157 256 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.239 256 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.239 256 G C 0.083 174.539 174.900 -0.740 0.000 0.982 256 G CA 0.464 45.304 45.100 -0.432 0.000 0.650 256 G HN 1.413 nan 8.290 nan 0.000 0.527 257 F N 0.746 120.703 119.950 0.011 0.000 2.507 257 F HA 0.579 5.104 4.527 -0.004 0.000 0.328 257 F C 0.107 175.805 175.800 -0.170 0.000 1.136 257 F CA -1.462 56.502 58.000 -0.060 0.000 0.930 257 F CB 1.805 40.816 39.000 0.018 0.000 1.166 257 F HN 0.102 nan 8.300 nan 0.000 0.436 258 N N 1.559 120.169 118.700 -0.150 0.000 2.473 258 N HA 0.467 5.205 4.740 -0.004 0.000 0.291 258 N C -1.529 173.673 175.510 -0.513 0.000 1.083 258 N CA -0.404 52.530 53.050 -0.193 0.000 0.951 258 N CB 0.644 39.086 38.487 -0.075 0.000 1.164 258 N HN 0.558 nan 8.380 nan 0.000 0.480 259 H N 0.197 119.318 119.070 0.085 0.000 2.600 259 H HA 0.428 4.981 4.556 -0.004 0.000 0.357 259 H C -0.905 174.460 175.328 0.061 0.000 1.106 259 H CA -0.683 55.406 56.048 0.069 0.000 1.193 259 H CB 2.013 31.816 29.762 0.068 0.000 1.594 259 H HN 0.341 nan 8.280 nan 0.000 0.526 260 T N 2.907 117.536 114.554 0.125 0.000 2.812 260 T HA 0.423 4.771 4.350 -0.004 0.000 0.282 260 T C -0.622 174.131 174.700 0.089 0.000 0.990 260 T CA -0.693 61.462 62.100 0.092 0.000 0.960 260 T CB 1.008 69.907 68.868 0.053 0.000 0.948 260 T HN 0.229 nan 8.240 nan 0.000 0.438 261 V N 3.422 123.387 119.914 0.086 0.000 2.417 261 V HA 0.577 4.695 4.120 -0.004 0.000 0.291 261 V C -0.092 176.048 176.094 0.077 0.000 1.024 261 V CA -0.695 61.650 62.300 0.074 0.000 0.861 261 V CB 1.615 33.475 31.823 0.062 0.000 0.985 261 V HN 0.895 nan 8.190 nan 0.000 0.436 262 E N 3.478 123.727 120.200 0.082 0.000 2.263 262 E HA 0.433 4.780 4.350 -0.004 0.000 0.268 262 E C -2.147 174.529 176.600 0.126 0.000 0.884 262 E CA -0.678 55.778 56.400 0.093 0.000 0.766 262 E CB 1.941 31.684 29.700 0.072 0.000 1.196 262 E HN 0.638 nan 8.360 nan 0.000 0.416 263 Y N 5.604 125.884 120.300 -0.033 0.000 2.335 263 Y HA 0.534 5.082 4.550 -0.004 0.000 0.338 263 Y C -1.150 174.693 175.900 -0.095 0.000 0.977 263 Y CA -0.642 57.430 58.100 -0.047 0.000 1.114 263 Y CB 0.728 39.160 38.460 -0.046 0.000 1.182 263 Y HN 0.452 nan 8.280 nan 0.000 0.463 264 I N 7.069 127.343 120.570 -0.493 0.000 2.608 264 I HA 0.427 4.594 4.170 -0.004 0.000 0.295 264 I C -1.201 174.563 176.117 -0.588 0.000 1.049 264 I CA -0.978 60.014 61.300 -0.513 0.000 1.063 264 I CB 2.203 39.947 38.000 -0.428 0.000 1.248 264 I HN 0.449 nan 8.210 nan 0.000 0.424 265 L N 5.729 126.682 121.223 -0.449 0.000 2.381 265 L HA 0.512 4.849 4.340 -0.004 0.000 0.274 265 L C -0.812 175.783 176.870 -0.458 0.000 0.988 265 L CA -0.845 53.698 54.840 -0.496 0.000 0.824 265 L CB 1.836 43.576 42.059 -0.532 0.000 1.263 265 L HN 0.413 nan 8.230 nan 0.000 0.410 266 K N 5.813 125.961 120.400 -0.420 0.000 2.521 266 K HA 0.542 4.859 4.320 -0.004 0.000 0.248 266 K C -1.030 175.376 176.600 -0.323 0.000 0.978 266 K CA -0.305 55.800 56.287 -0.302 0.000 0.947 266 K CB 1.862 34.240 32.500 -0.204 0.000 1.165 266 K HN 0.500 nan 8.250 nan 0.000 0.445 267 L N 2.382 123.398 121.223 -0.344 0.000 2.287 267 L HA 0.334 4.672 4.340 -0.004 0.000 0.287 267 L C 0.799 177.592 176.870 -0.129 0.000 1.022 267 L CA -0.712 53.952 54.840 -0.294 0.000 0.814 267 L CB 1.280 43.078 42.059 -0.434 0.000 1.217 267 L HN 0.338 nan 8.230 nan 0.000 0.420 268 D N 1.466 121.819 120.400 -0.078 0.000 2.234 268 D HA -0.028 4.610 4.640 -0.004 0.000 0.205 268 D C 0.697 176.996 176.300 -0.001 0.000 0.962 268 D CA 1.160 55.141 54.000 -0.032 0.000 0.855 268 D CB 0.345 41.130 40.800 -0.026 0.000 0.951 268 D HN 0.366 nan 8.370 nan 0.000 0.500 269 R N 0.510 121.017 120.500 0.012 0.000 2.539 269 R HA 0.128 4.466 4.340 -0.004 0.000 0.295 269 R C 0.598 176.948 176.300 0.084 0.000 1.138 269 R CA -0.415 55.713 56.100 0.046 0.000 0.936 269 R CB 0.559 30.883 30.300 0.040 0.000 1.182 269 R HN -0.294 nan 8.270 nan 0.000 0.459 270 N N 4.557 123.333 118.700 0.128 0.000 2.021 270 N HA -0.118 4.619 4.740 -0.004 0.000 0.198 270 N C -1.025 174.655 175.510 0.283 0.000 1.041 270 N CA 1.845 55.040 53.050 0.240 0.000 0.862 270 N CB -0.344 38.339 38.487 0.326 0.000 1.048 270 N HN 0.505 nan 8.380 nan 0.000 0.427 271 P HA -0.043 nan 4.420 nan 0.000 0.223 271 P C 0.393 177.767 177.300 0.122 0.000 1.151 271 P CA 1.124 64.312 63.100 0.147 0.000 0.787 271 P CB 0.008 31.754 31.700 0.076 0.000 0.788 272 D N -1.071 119.398 120.400 0.116 0.000 2.183 272 D HA -0.087 4.550 4.640 -0.004 0.000 0.203 272 D C 1.573 177.946 176.300 0.121 0.000 0.969 272 D CA 0.778 54.830 54.000 0.086 0.000 0.842 272 D CB -0.773 40.071 40.800 0.073 0.000 0.957 272 D HN 0.123 nan 8.370 nan 0.000 0.484 273 F N 0.750 120.726 119.950 0.043 0.000 2.270 273 F HA -0.064 4.460 4.527 -0.004 0.000 0.295 273 F C 2.263 178.157 175.800 0.157 0.000 1.087 273 F CA 0.966 58.994 58.000 0.047 0.000 1.365 273 F CB -0.194 38.762 39.000 -0.073 0.000 1.056 273 F HN -0.165 nan 8.300 nan 0.000 0.506 274 T N 0.355 115.119 114.554 0.349 0.000 2.684 274 T HA -0.204 4.144 4.350 -0.004 0.000 0.267 274 T C 2.234 176.977 174.700 0.072 0.000 1.036 274 T CA 1.468 63.732 62.100 0.274 0.000 1.148 274 T CB -0.790 68.230 68.868 0.252 0.000 0.863 274 T HN 0.317 nan 8.240 nan 0.000 0.436 275 A N 1.299 124.131 122.820 0.019 0.000 1.902 275 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 275 A C 2.615 180.122 177.584 -0.129 0.000 1.181 275 A CA 1.944 53.937 52.037 -0.073 0.000 0.623 275 A CB -0.881 18.071 19.000 -0.080 0.000 0.818 275 A HN 0.438 nan 8.150 nan 0.000 0.443 276 S N 0.081 115.689 115.700 -0.153 0.000 2.382 276 S HA -0.116 4.352 4.470 -0.004 0.000 0.228 276 S C 2.283 176.762 174.600 -0.202 0.000 1.027 276 S CA 1.519 59.592 58.200 -0.213 0.000 0.991 276 S CB -0.248 62.758 63.200 -0.324 0.000 0.823 276 S HN 0.656 nan 8.310 nan 0.000 0.469 277 S N 1.127 116.717 115.700 -0.184 0.000 2.348 277 S HA -0.089 4.379 4.470 -0.004 0.000 0.219 277 S C 1.967 176.704 174.600 0.228 0.000 1.033 277 S CA 0.705 58.920 58.200 0.025 0.000 0.974 277 S CB -0.400 62.887 63.200 0.144 0.000 0.868 277 S HN 0.522 nan 8.310 nan 0.000 0.459 278 Q N 0.593 120.482 119.800 0.149 0.000 2.152 278 Q HA -0.159 4.178 4.340 -0.004 0.000 0.206 278 Q C 1.982 178.100 176.000 0.197 0.000 0.985 278 Q CA 1.381 57.292 55.803 0.181 0.000 0.863 278 Q CB -0.248 28.520 28.738 0.050 0.000 0.904 278 Q HN 0.537 nan 8.270 nan 0.000 0.422 279 I N -0.019 120.536 120.570 -0.024 0.000 2.233 279 I HA -0.220 3.948 4.170 -0.004 0.000 0.243 279 I C 2.386 178.585 176.117 0.137 0.000 1.093 279 I CA 0.889 62.168 61.300 -0.034 0.000 1.380 279 I CB -0.377 37.511 38.000 -0.187 0.000 1.067 279 I HN 0.228 nan 8.210 nan 0.000 0.413 280 A N 0.423 123.258 122.820 0.025 0.000 1.972 280 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 280 A C 2.003 179.534 177.584 -0.087 0.000 1.169 280 A CA 1.459 53.453 52.037 -0.072 0.000 0.635 280 A CB -0.860 18.020 19.000 -0.201 0.000 0.810 280 A HN 0.356 nan 8.150 nan 0.000 0.446 281 F N 0.103 120.107 119.950 0.090 0.000 2.502 281 F HA 0.084 4.608 4.527 -0.004 0.000 0.298 281 F C 2.423 178.301 175.800 0.131 0.000 1.111 281 F CA 0.755 58.813 58.000 0.097 0.000 1.445 281 F CB -0.375 38.689 39.000 0.106 0.000 1.081 281 F HN 0.285 nan 8.300 nan 0.000 0.558 282 G N -0.740 108.287 108.800 0.379 0.000 2.464 282 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.217 282 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.217 282 G C 1.777 176.772 174.900 0.158 0.000 1.138 282 G CA 0.170 45.433 45.100 0.272 0.000 0.793 282 G HN 0.255 nan 8.290 nan 0.000 0.539 283 R N 0.351 120.941 120.500 0.150 0.000 2.115 283 R HA 0.180 4.518 4.340 -0.004 0.000 0.226 283 R C 2.659 178.999 176.300 0.065 0.000 1.100 283 R CA 1.232 57.388 56.100 0.094 0.000 0.980 283 R CB -0.212 30.118 30.300 0.050 0.000 0.875 283 R HN 0.238 nan 8.270 nan 0.000 0.445 284 A N 0.863 123.700 122.820 0.030 0.000 1.872 284 A HA 0.023 4.341 4.320 -0.004 0.000 0.214 284 A C 2.351 179.944 177.584 0.016 0.000 1.187 284 A CA 1.261 53.280 52.037 -0.029 0.000 0.614 284 A CB -0.708 18.263 19.000 -0.048 0.000 0.826 284 A HN 0.477 nan 8.150 nan 0.000 0.442 285 A N -1.111 121.767 122.820 0.097 0.000 1.940 285 A HA -0.260 4.057 4.320 -0.004 0.000 0.219 285 A C 2.126 179.774 177.584 0.106 0.000 1.176 285 A CA 1.860 53.961 52.037 0.107 0.000 0.631 285 A CB -0.984 18.101 19.000 0.142 0.000 0.814 285 A HN 0.788 nan 8.150 nan 0.000 0.446 286 H N -0.771 118.301 119.070 0.004 0.000 2.395 286 H HA 0.016 4.569 4.556 -0.004 0.000 0.299 286 H C 2.286 177.608 175.328 -0.009 0.000 1.070 286 H CA 1.149 57.196 56.048 -0.003 0.000 1.356 286 H CB 0.018 29.776 29.762 -0.007 0.000 1.401 286 H HN 0.414 nan 8.280 nan 0.000 0.524 287 R N -0.089 120.382 120.500 -0.049 0.000 2.092 287 R HA -0.098 4.240 4.340 -0.004 0.000 0.231 287 R C 2.536 178.762 176.300 -0.124 0.000 1.119 287 R CA 1.302 57.327 56.100 -0.125 0.000 0.970 287 R CB -0.128 30.113 30.300 -0.098 0.000 0.864 287 R HN 0.394 nan 8.270 nan 0.000 0.440 288 M N 0.290 119.830 119.600 -0.100 0.000 2.132 288 M HA -0.156 4.322 4.480 -0.004 0.000 0.263 288 M C 2.414 178.681 176.300 -0.056 0.000 1.065 288 M CA 1.557 56.796 55.300 -0.102 0.000 1.122 288 M CB -0.157 32.348 32.600 -0.157 0.000 1.365 288 M HN -0.011 nan 8.290 nan 0.000 0.411 289 K N 0.357 120.733 120.400 -0.039 0.000 2.076 289 K HA -0.175 4.142 4.320 -0.004 0.000 0.204 289 K C 1.954 178.510 176.600 -0.074 0.000 1.051 289 K CA 1.212 57.489 56.287 -0.017 0.000 0.949 289 K CB -0.118 32.394 32.500 0.020 0.000 0.726 289 K HN 0.350 nan 8.250 nan 0.000 0.443 290 Q N 0.448 120.138 119.800 -0.183 0.000 2.364 290 Q HA -0.160 4.178 4.340 -0.004 0.000 0.209 290 Q C 1.471 177.404 176.000 -0.113 0.000 0.977 290 Q CA 1.155 56.829 55.803 -0.215 0.000 0.885 290 Q CB 0.220 28.700 28.738 -0.430 0.000 0.941 290 Q HN 0.254 nan 8.270 nan 0.000 0.464 291 Q N -0.566 119.185 119.800 -0.082 0.000 2.172 291 Q HA 0.122 4.460 4.340 -0.004 0.000 0.217 291 Q C -0.129 175.859 176.000 -0.019 0.000 0.832 291 Q CA 0.525 56.304 55.803 -0.041 0.000 1.010 291 Q CB 0.675 29.394 28.738 -0.032 0.000 1.133 291 Q HN 0.414 nan 8.270 nan 0.000 0.489 292 G N 2.214 111.003 108.800 -0.017 0.000 2.401 292 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.283 292 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.283 292 G C -0.655 174.263 174.900 0.030 0.000 1.117 292 G CA 0.246 45.349 45.100 0.005 0.000 1.051 292 G HN 0.438 nan 8.290 nan 0.000 0.510 293 Q N -0.821 119.010 119.800 0.052 0.000 2.456 293 Q HA 0.809 5.146 4.340 -0.004 0.000 0.283 293 Q C -0.685 175.415 176.000 0.167 0.000 1.084 293 Q CA -0.850 55.027 55.803 0.123 0.000 0.801 293 Q CB 2.532 31.350 28.738 0.134 0.000 1.434 293 Q HN 0.281 nan 8.270 nan 0.000 0.419 294 S N -0.669 115.147 115.700 0.194 0.000 2.550 294 S HA 0.904 5.372 4.470 -0.004 0.000 0.270 294 S C -0.727 173.839 174.600 -0.056 0.000 1.145 294 S CA 0.024 58.282 58.200 0.097 0.000 0.852 294 S CB 2.012 65.227 63.200 0.026 0.000 1.119 294 S HN 1.017 nan 8.310 nan 0.000 0.465 295 G N 0.874 109.582 108.800 -0.153 0.000 2.434 295 G HA2 0.448 4.406 3.960 -0.004 0.000 0.671 295 G HA3 0.448 4.406 3.960 -0.004 0.000 0.671 295 G C -0.485 174.096 174.900 -0.532 0.000 1.280 295 G CA -0.352 44.544 45.100 -0.340 0.000 0.975 295 G HN 1.282 nan 8.290 nan 0.000 0.510 296 A N -0.756 121.748 122.820 -0.526 0.000 2.332 296 A HA 0.873 5.191 4.320 -0.004 0.000 0.258 296 A C -0.706 176.439 177.584 -0.732 0.000 1.087 296 A CA 0.272 52.046 52.037 -0.438 0.000 0.802 296 A CB 0.340 19.169 19.000 -0.285 0.000 1.042 296 A HN 1.546 nan 8.150 nan 0.000 0.489 297 F N -0.721 119.215 119.950 -0.023 0.000 2.615 297 F HA 0.441 4.966 4.527 -0.003 0.000 0.312 297 F C 0.665 176.450 175.800 -0.024 0.000 1.119 297 F CA -0.188 57.806 58.000 -0.010 0.000 0.979 297 F CB 2.165 41.172 39.000 0.012 0.000 1.266 297 F HN 0.754 nan 8.300 nan 0.000 0.444 298 T N -1.743 112.917 114.554 0.177 0.000 2.912 298 T HA 0.425 4.772 4.350 -0.004 0.000 0.280 298 T C 1.206 175.927 174.700 0.035 0.000 0.989 298 T CA -0.171 61.967 62.100 0.064 0.000 0.995 298 T CB 1.384 70.281 68.868 0.048 0.000 1.077 298 T HN 0.689 nan 8.240 nan 0.000 0.531 299 V N -0.148 119.719 119.914 -0.079 0.000 2.828 299 V HA -0.043 4.075 4.120 -0.004 0.000 0.260 299 V C 2.109 178.254 176.094 0.085 0.000 1.101 299 V CA 1.235 63.486 62.300 -0.083 0.000 1.123 299 V CB -1.447 30.271 31.823 -0.173 0.000 0.704 299 V HN 0.803 nan 8.190 nan 0.000 0.493 300 L N 0.116 121.366 121.223 0.046 0.000 2.465 300 L HA 0.071 4.409 4.340 -0.004 0.000 0.224 300 L C 2.031 178.917 176.870 0.027 0.000 1.145 300 L CA 1.165 56.015 54.840 0.017 0.000 0.834 300 L CB -0.482 41.576 42.059 -0.001 0.000 0.944 300 L HN 0.446 nan 8.230 nan 0.000 0.451 301 E N -0.686 119.557 120.200 0.071 0.000 2.558 301 E HA 0.161 4.508 4.350 -0.004 0.000 0.205 301 E C -0.461 176.129 176.600 -0.017 0.000 1.006 301 E CA -0.169 56.267 56.400 0.060 0.000 0.961 301 E CB 0.964 30.769 29.700 0.175 0.000 1.044 301 E HN 0.080 nan 8.360 nan 0.000 0.465 302 V N 1.584 121.522 119.914 0.040 0.000 2.417 302 V HA 0.513 4.630 4.120 -0.004 0.000 0.291 302 V C 0.152 176.275 176.094 0.049 0.000 1.024 302 V CA -1.146 61.167 62.300 0.022 0.000 0.861 302 V CB 1.484 33.418 31.823 0.184 0.000 0.985 302 V HN 0.200 nan 8.190 nan 0.000 0.436 303 A N 7.326 130.154 122.820 0.014 0.000 2.409 303 A HA 0.521 4.839 4.320 -0.004 0.000 0.262 303 A C -0.814 176.803 177.584 0.054 0.000 1.113 303 A CA -1.149 50.954 52.037 0.111 0.000 0.790 303 A CB 0.158 19.325 19.000 0.278 0.000 1.046 303 A HN 0.705 nan 8.150 nan 0.000 0.496 304 P HA -0.285 nan 4.420 nan 0.000 0.218 304 P C 1.106 178.419 177.300 0.022 0.000 1.152 304 P CA 2.242 65.386 63.100 0.074 0.000 0.857 304 P CB -0.277 31.501 31.700 0.130 0.000 0.787 305 Y N -0.623 119.673 120.300 -0.006 0.000 2.421 305 Y HA -0.029 4.518 4.550 -0.004 0.000 0.292 305 Y C 2.100 177.984 175.900 -0.026 0.000 1.136 305 Y CA 0.442 58.533 58.100 -0.014 0.000 1.255 305 Y CB -1.883 36.574 38.460 -0.006 0.000 0.991 305 Y HN -0.179 nan 8.280 nan 0.000 0.552 306 L N 0.381 121.117 121.223 -0.812 0.000 2.362 306 L HA -0.128 4.209 4.340 -0.004 0.000 0.219 306 L C 2.006 178.690 176.870 -0.310 0.000 1.134 306 L CA 0.756 55.210 54.840 -0.642 0.000 0.807 306 L CB -0.333 41.396 42.059 -0.550 0.000 0.927 306 L HN 0.383 nan 8.230 nan 0.000 0.447 307 L N -2.027 119.036 121.223 -0.266 0.000 2.375 307 L HA 0.071 4.408 4.340 -0.004 0.000 0.215 307 L C 1.390 178.175 176.870 -0.143 0.000 1.108 307 L CA 0.022 54.716 54.840 -0.244 0.000 0.830 307 L CB -0.291 41.547 42.059 -0.368 0.000 0.959 307 L HN 0.050 nan 8.230 nan 0.000 0.457 308 S N 1.864 117.505 115.700 -0.097 0.000 2.505 308 S HA 0.172 4.640 4.470 -0.004 0.000 0.276 308 S C -1.041 173.548 174.600 -0.018 0.000 1.274 308 S CA -1.351 56.825 58.200 -0.038 0.000 1.053 308 S CB 0.854 64.056 63.200 0.004 0.000 0.919 308 S HN 0.030 nan 8.310 nan 0.000 0.490 309 P HA -0.091 nan 4.420 nan 0.000 0.223 309 P C -0.066 177.247 177.300 0.021 0.000 1.144 309 P CA 0.828 63.933 63.100 0.008 0.000 0.783 309 P CB 0.124 31.830 31.700 0.009 0.000 0.771 310 E N 0.541 120.756 120.200 0.024 0.000 2.349 310 E HA 0.132 4.480 4.350 -0.004 0.000 0.265 310 E C 0.286 176.918 176.600 0.053 0.000 1.064 310 E CA -0.824 55.597 56.400 0.035 0.000 0.886 310 E CB 0.235 29.954 29.700 0.031 0.000 1.036 310 E HN -0.055 nan 8.360 nan 0.000 0.413 311 N N 1.665 120.395 118.700 0.049 0.000 2.454 311 N HA -0.098 4.639 4.740 -0.004 0.000 0.260 311 N C 0.565 176.115 175.510 0.066 0.000 1.218 311 N CA 0.015 53.099 53.050 0.057 0.000 0.904 311 N CB 0.667 39.176 38.487 0.038 0.000 1.065 311 N HN 0.440 nan 8.380 nan 0.000 0.462 312 L N 3.592 124.870 121.223 0.091 0.000 2.051 312 L HA -0.199 4.139 4.340 -0.004 0.000 0.214 312 L C 1.132 178.010 176.870 0.012 0.000 1.076 312 L CA 1.992 56.872 54.840 0.068 0.000 0.758 312 L CB -0.829 41.236 42.059 0.011 0.000 0.890 312 L HN 0.645 nan 8.230 nan 0.000 0.433 313 D N -0.402 120.001 120.400 0.005 0.000 2.178 313 D HA -0.158 4.480 4.640 -0.004 0.000 0.201 313 D C 1.776 178.078 176.300 0.004 0.000 0.980 313 D CA 1.296 55.293 54.000 -0.004 0.000 0.842 313 D CB -0.204 40.594 40.800 -0.003 0.000 0.948 313 D HN 0.469 nan 8.370 nan 0.000 0.472 314 D N -0.308 120.100 120.400 0.014 0.000 2.149 314 D HA -0.077 4.561 4.640 -0.004 0.000 0.201 314 D C 2.034 178.343 176.300 0.015 0.000 0.972 314 D CA 0.286 54.295 54.000 0.015 0.000 0.835 314 D CB -0.095 40.717 40.800 0.019 0.000 0.966 314 D HN 0.120 nan 8.370 nan 0.000 0.476 315 L N 0.928 122.165 121.223 0.023 0.000 2.017 315 L HA -0.084 4.254 4.340 -0.004 0.000 0.208 315 L C 2.423 179.300 176.870 0.012 0.000 1.073 315 L CA 1.138 55.994 54.840 0.026 0.000 0.745 315 L CB -0.801 41.286 42.059 0.048 0.000 0.894 315 L HN 0.064 nan 8.230 nan 0.000 0.432 316 I N -1.024 119.546 120.570 -0.000 0.000 2.394 316 I HA -0.220 3.947 4.170 -0.004 0.000 0.251 316 I C 2.364 178.477 176.117 -0.007 0.000 1.136 316 I CA 1.039 62.333 61.300 -0.011 0.000 1.425 316 I CB -0.482 37.502 38.000 -0.027 0.000 1.079 316 I HN 0.190 nan 8.210 nan 0.000 0.425 317 A N 0.242 123.061 122.820 -0.003 0.000 2.072 317 A HA -0.076 4.242 4.320 -0.004 0.000 0.216 317 A C 2.432 180.017 177.584 0.001 0.000 1.156 317 A CA 0.914 52.950 52.037 -0.002 0.000 0.701 317 A CB -0.241 18.759 19.000 -0.001 0.000 0.816 317 A HN 0.350 nan 8.150 nan 0.000 0.458 318 R N -1.264 119.238 120.500 0.004 0.000 2.243 318 R HA 0.031 4.369 4.340 -0.004 0.000 0.193 318 R C 0.448 176.751 176.300 0.006 0.000 0.933 318 R CA 0.780 56.883 56.100 0.006 0.000 1.105 318 R CB 0.333 30.638 30.300 0.009 0.000 1.169 318 R HN 0.322 nan 8.270 nan 0.000 0.599 319 D N 0.499 120.903 120.400 0.008 0.000 2.355 319 D HA 0.055 4.692 4.640 -0.004 0.000 0.206 319 D C 0.922 177.224 176.300 0.004 0.000 1.010 319 D CA 0.228 54.233 54.000 0.009 0.000 0.875 319 D CB 0.467 41.276 40.800 0.016 0.000 0.966 319 D HN -0.023 nan 8.370 nan 0.000 0.512 320 V N 0.000 119.914 119.914 0.001 0.000 2.409 320 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 320 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 320 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556