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 3ndm_1_C DATA FIRST_RESID 5 DATA SEQUENCE MSFETRFEKM DNLLRDPKSE VNSDCLLDGL DALVYDLDFP ALRKNKNIDN DATA SEQUENCE FLSRYKDTIN KIRDLRMKAE DYEVVKVIGR GAFGEVQLVR HKSTRKVYAM DATA SEQUENCE KLLSKFEMIK RSDSAFFWEE RDIMAFANSP WVVQLFYAFQ DDRYLYMVME DATA SEQUENCE YMPGGDLVNL MSNYDVPEKW ARFYTAEVVL ALDAIHSMGF IHRDVKPDNM DATA SEQUENCE LLDKSGHLKL ADFGTCMKMN KEGMVRCXXX XXTPDYISPE VLKSQGXXXX DATA SEQUENCE XXRECDWWSV GVFLYEMLVG DTPFYADSLV GTYSKIMNHK NSLTFPXXXD DATA SEQUENCE ISKEAKNLIC AFLTDREVXX XXXXXXXXXX XLFFKNDQWA WETLRDTVAP DATA SEQUENCE VVPDLSSDID TSNFDDLEED KGEEETFPIP KAFVGNQLPF VGFTYYSN 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.317 176.300 0.028 0.000 1.140 5 M CA 0.000 55.316 55.300 0.027 0.000 0.988 5 M CB 0.000 32.611 32.600 0.018 0.000 1.302 6 S N -0.194 115.526 115.700 0.034 0.000 2.776 6 S HA 0.413 4.880 4.470 -0.005 0.000 0.284 6 S C 0.374 175.006 174.600 0.054 0.000 1.160 6 S CA -0.787 57.438 58.200 0.041 0.000 1.051 6 S CB 0.724 63.937 63.200 0.022 0.000 1.037 6 S HN 0.356 nan 8.310 nan 0.000 0.485 7 F N 4.567 124.449 119.950 -0.114 0.000 2.475 7 F HA -0.379 4.145 4.527 -0.005 0.000 0.298 7 F C 2.561 178.184 175.800 -0.296 0.000 1.250 7 F CA 2.963 60.831 58.000 -0.220 0.000 1.340 7 F CB -0.853 38.007 39.000 -0.232 0.000 0.864 7 F HN 0.844 nan 8.300 nan 0.000 0.587 8 E N 0.476 120.261 120.200 -0.691 0.000 2.301 8 E HA -0.253 4.094 4.350 -0.005 0.000 0.202 8 E C 1.832 178.274 176.600 -0.263 0.000 1.017 8 E CA 2.078 58.065 56.400 -0.688 0.000 0.831 8 E CB -2.047 27.420 29.700 -0.389 0.000 0.742 8 E HN 0.761 nan 8.360 nan 0.000 0.491 9 T N -0.637 113.834 114.554 -0.138 0.000 2.735 9 T HA -0.071 4.277 4.350 -0.005 0.000 0.256 9 T C 1.959 176.674 174.700 0.026 0.000 1.042 9 T CA 0.881 62.961 62.100 -0.033 0.000 1.147 9 T CB -0.358 68.503 68.868 -0.012 0.000 0.865 9 T HN 0.183 nan 8.240 nan 0.000 0.421 10 R N 0.863 121.390 120.500 0.045 0.000 2.227 10 R HA -0.200 4.137 4.340 -0.005 0.000 0.246 10 R C 2.160 178.588 176.300 0.212 0.000 1.119 10 R CA 2.214 58.389 56.100 0.126 0.000 0.930 10 R CB -1.309 29.095 30.300 0.173 0.000 0.912 10 R HN 0.302 nan 8.270 nan 0.000 0.435 11 F N 1.314 121.209 119.950 -0.092 0.000 2.184 11 F HA -0.223 4.301 4.527 -0.005 0.000 0.301 11 F C 2.251 178.005 175.800 -0.077 0.000 1.076 11 F CA 1.276 59.210 58.000 -0.110 0.000 1.295 11 F CB -0.692 38.176 39.000 -0.220 0.000 1.026 11 F HN 0.217 nan 8.300 nan 0.000 0.494 12 E N -0.322 119.942 120.200 0.106 0.000 2.015 12 E HA -0.180 4.167 4.350 -0.005 0.000 0.191 12 E C 2.193 178.813 176.600 0.033 0.000 0.991 12 E CA 0.865 57.291 56.400 0.043 0.000 0.802 12 E CB -0.195 29.519 29.700 0.023 0.000 0.759 12 E HN 0.079 nan 8.360 nan 0.000 0.447 13 K N 0.291 120.716 120.400 0.042 0.000 2.286 13 K HA -0.146 4.171 4.320 -0.005 0.000 0.203 13 K C 1.927 178.542 176.600 0.024 0.000 1.045 13 K CA 0.958 57.264 56.287 0.031 0.000 0.935 13 K CB -0.152 32.371 32.500 0.038 0.000 0.737 13 K HN 0.102 nan 8.250 nan 0.000 0.460 14 M N 0.698 120.313 119.600 0.025 0.000 2.073 14 M HA -0.111 4.366 4.480 -0.005 0.000 0.259 14 M C 1.185 177.473 176.300 -0.020 0.000 1.079 14 M CA 1.748 57.045 55.300 -0.004 0.000 1.131 14 M CB -0.300 32.275 32.600 -0.043 0.000 1.316 14 M HN 0.042 nan 8.290 nan 0.000 0.415 15 D N -0.116 120.265 120.400 -0.032 0.000 2.149 15 D HA -0.221 4.417 4.640 -0.005 0.000 0.194 15 D C 1.538 177.832 176.300 -0.010 0.000 1.001 15 D CA 1.544 55.526 54.000 -0.029 0.000 0.849 15 D CB -0.314 40.469 40.800 -0.029 0.000 0.939 15 D HN 0.334 nan 8.370 nan 0.000 0.449 16 N N 0.295 118.993 118.700 -0.003 0.000 2.049 16 N HA -0.180 4.558 4.740 -0.005 0.000 0.198 16 N C 1.626 177.138 175.510 0.005 0.000 1.030 16 N CA 0.870 53.920 53.050 0.001 0.000 0.870 16 N CB -0.628 37.861 38.487 0.003 0.000 1.045 16 N HN 0.162 nan 8.380 nan 0.000 0.434 17 L N 0.013 121.239 121.223 0.004 0.000 2.187 17 L HA -0.090 4.247 4.340 -0.005 0.000 0.213 17 L C 1.772 178.651 176.870 0.015 0.000 1.100 17 L CA 1.122 55.967 54.840 0.009 0.000 0.765 17 L CB -0.579 41.483 42.059 0.006 0.000 0.904 17 L HN 0.139 nan 8.230 nan 0.000 0.437 18 L N -2.160 119.068 121.223 0.009 0.000 2.607 18 L HA 0.121 4.458 4.340 -0.005 0.000 0.228 18 L C 2.056 178.942 176.870 0.026 0.000 1.123 18 L CA 0.565 55.414 54.840 0.016 0.000 0.890 18 L CB -0.141 41.919 42.059 0.002 0.000 1.103 18 L HN 0.062 nan 8.230 nan 0.000 0.468 19 R N -1.389 119.126 120.500 0.024 0.000 2.383 19 R HA 0.100 4.437 4.340 -0.005 0.000 0.205 19 R C 0.148 176.470 176.300 0.037 0.000 0.875 19 R CA -0.150 55.969 56.100 0.031 0.000 1.039 19 R CB 0.359 30.670 30.300 0.019 0.000 1.267 19 R HN 0.092 nan 8.270 nan 0.000 0.635 20 D N 2.886 123.301 120.400 0.025 0.000 2.356 20 D HA 0.012 4.649 4.640 -0.005 0.000 0.272 20 D C -1.771 174.553 176.300 0.041 0.000 1.337 20 D CA -1.774 52.236 54.000 0.015 0.000 0.970 20 D CB 1.249 42.049 40.800 -0.000 0.000 1.092 20 D HN -0.080 nan 8.370 nan 0.000 0.516 21 P HA -0.128 nan 4.420 nan 0.000 0.223 21 P C 0.709 178.115 177.300 0.178 0.000 1.144 21 P CA 1.044 64.248 63.100 0.174 0.000 0.783 21 P CB 0.164 32.023 31.700 0.265 0.000 0.771 22 K N -0.828 119.579 120.400 0.011 0.000 2.486 22 K HA 0.061 4.378 4.320 -0.005 0.000 0.194 22 K C 1.015 177.665 176.600 0.084 0.000 1.033 22 K CA 0.205 56.524 56.287 0.053 0.000 1.004 22 K CB -0.130 32.324 32.500 -0.077 0.000 0.798 22 K HN 0.091 nan 8.250 nan 0.000 0.495 23 S N 1.131 116.871 115.700 0.067 0.000 2.580 23 S HA 0.027 4.495 4.470 -0.005 0.000 0.274 23 S C 1.009 175.645 174.600 0.060 0.000 1.329 23 S CA -0.475 57.754 58.200 0.048 0.000 1.036 23 S CB 0.955 64.177 63.200 0.036 0.000 0.919 23 S HN 0.128 nan 8.310 nan 0.000 0.515 24 E N 2.042 122.257 120.200 0.024 0.000 2.274 24 E HA -0.051 4.296 4.350 -0.005 0.000 0.194 24 E C 1.226 177.844 176.600 0.031 0.000 0.996 24 E CA 0.922 57.327 56.400 0.009 0.000 0.840 24 E CB 0.004 29.677 29.700 -0.044 0.000 0.772 24 E HN 0.594 nan 8.360 nan 0.000 0.491 25 V N 0.817 120.749 119.914 0.031 0.000 3.039 25 V HA 0.121 4.239 4.120 -0.005 0.000 0.369 25 V C -0.133 175.986 176.094 0.041 0.000 1.344 25 V CA -0.662 61.657 62.300 0.031 0.000 1.270 25 V CB -1.107 30.725 31.823 0.016 0.000 1.284 25 V HN 0.052 nan 8.190 nan 0.000 0.518 26 N N -0.183 118.554 118.700 0.061 0.000 2.399 26 N HA 0.231 4.968 4.740 -0.005 0.000 0.250 26 N C 1.070 176.617 175.510 0.061 0.000 1.272 26 N CA 0.427 53.516 53.050 0.065 0.000 0.928 26 N CB 0.788 39.330 38.487 0.093 0.000 1.158 26 N HN 0.104 nan 8.380 nan 0.000 0.463 27 S N 0.110 115.843 115.700 0.055 0.000 2.427 27 S HA -0.301 4.166 4.470 -0.005 0.000 0.261 27 S C 0.948 175.583 174.600 0.058 0.000 1.091 27 S CA 1.938 60.171 58.200 0.054 0.000 1.251 27 S CB -0.784 62.454 63.200 0.063 0.000 1.160 27 S HN 0.755 nan 8.310 nan 0.000 0.436 28 D N 0.151 120.586 120.400 0.058 0.000 2.310 28 D HA -0.031 4.606 4.640 -0.005 0.000 0.212 28 D C 1.922 178.245 176.300 0.039 0.000 0.965 28 D CA 0.846 54.856 54.000 0.017 0.000 0.879 28 D CB -0.321 40.433 40.800 -0.076 0.000 0.921 28 D HN 0.423 nan 8.370 nan 0.000 0.510 29 C N 0.544 119.889 119.300 0.075 0.000 2.486 29 C HA 0.033 4.490 4.460 -0.005 0.000 0.279 29 C C 2.894 177.935 174.990 0.085 0.000 1.302 29 C CA -0.183 58.897 59.018 0.102 0.000 1.720 29 C CB -0.881 26.924 27.740 0.108 0.000 2.030 29 C HN 0.351 nan 8.230 nan 0.000 0.490 30 L N 0.482 121.742 121.223 0.063 0.000 2.012 30 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 30 L C 2.441 179.340 176.870 0.048 0.000 1.073 30 L CA 1.523 56.392 54.840 0.048 0.000 0.748 30 L CB -0.677 41.404 42.059 0.036 0.000 0.891 30 L HN 0.332 nan 8.230 nan 0.000 0.431 31 L N -0.501 120.752 121.223 0.050 0.000 2.191 31 L HA -0.235 4.102 4.340 -0.005 0.000 0.212 31 L C 2.180 179.092 176.870 0.069 0.000 1.103 31 L CA 1.122 55.991 54.840 0.048 0.000 0.769 31 L CB -0.625 41.464 42.059 0.050 0.000 0.908 31 L HN 0.229 nan 8.230 nan 0.000 0.438 32 D N -0.165 120.290 120.400 0.092 0.000 2.116 32 D HA -0.179 4.458 4.640 -0.005 0.000 0.193 32 D C 2.131 178.513 176.300 0.136 0.000 0.998 32 D CA 1.681 55.763 54.000 0.136 0.000 0.836 32 D CB -0.294 40.608 40.800 0.169 0.000 0.951 32 D HN 0.386 nan 8.370 nan 0.000 0.449 33 G N 0.840 109.701 108.800 0.102 0.000 2.394 33 G HA2 -0.165 3.793 3.960 -0.005 0.000 0.215 33 G HA3 -0.165 3.793 3.960 -0.005 0.000 0.215 33 G C 1.567 176.503 174.900 0.060 0.000 1.165 33 G CA 0.020 45.169 45.100 0.082 0.000 0.784 33 G HN 0.192 nan 8.290 nan 0.000 0.535 34 L N 1.194 122.437 121.223 0.033 0.000 2.012 34 L HA -0.098 4.239 4.340 -0.005 0.000 0.210 34 L C 2.274 179.154 176.870 0.017 0.000 1.073 34 L CA 2.409 57.245 54.840 -0.006 0.000 0.748 34 L CB -0.838 41.188 42.059 -0.056 0.000 0.891 34 L HN 0.184 nan 8.230 nan 0.000 0.431 35 D N -0.653 119.778 120.400 0.052 0.000 2.097 35 D HA -0.136 4.501 4.640 -0.005 0.000 0.195 35 D C 2.132 178.526 176.300 0.156 0.000 0.989 35 D CA 1.520 55.562 54.000 0.070 0.000 0.827 35 D CB 0.232 41.126 40.800 0.158 0.000 0.966 35 D HN 0.358 nan 8.370 nan 0.000 0.456 36 A N 0.556 123.509 122.820 0.221 0.000 1.865 36 A HA -0.143 4.174 4.320 -0.005 0.000 0.217 36 A C 2.551 180.253 177.584 0.196 0.000 1.191 36 A CA 1.328 53.531 52.037 0.277 0.000 0.623 36 A CB -1.100 18.006 19.000 0.177 0.000 0.826 36 A HN 0.356 nan 8.150 nan 0.000 0.444 37 L N -0.364 120.925 121.223 0.111 0.000 1.991 37 L HA -0.278 4.060 4.340 -0.005 0.000 0.221 37 L C 2.545 179.458 176.870 0.071 0.000 1.079 37 L CA 1.949 56.833 54.840 0.073 0.000 0.778 37 L CB -0.618 41.438 42.059 -0.004 0.000 0.893 37 L HN 0.290 nan 8.230 nan 0.000 0.437 38 V N -1.284 118.671 119.914 0.068 0.000 2.527 38 V HA -0.355 3.762 4.120 -0.005 0.000 0.255 38 V C 2.029 178.064 176.094 -0.099 0.000 1.081 38 V CA 1.942 64.240 62.300 -0.003 0.000 1.092 38 V CB -0.831 30.913 31.823 -0.133 0.000 0.673 38 V HN 0.361 nan 8.190 nan 0.000 0.470 39 Y N -0.104 120.194 120.300 -0.004 0.000 2.177 39 Y HA -0.042 4.505 4.550 -0.004 0.000 0.291 39 Y C 2.408 178.176 175.900 -0.220 0.000 1.117 39 Y CA 1.210 59.294 58.100 -0.026 0.000 1.114 39 Y CB -0.389 38.095 38.460 0.040 0.000 1.017 39 Y HN 0.222 nan 8.280 nan 0.000 0.505 40 D N -0.029 120.337 120.400 -0.057 0.000 2.392 40 D HA -0.036 4.602 4.640 -0.005 0.000 0.228 40 D C 1.452 177.447 176.300 -0.508 0.000 1.003 40 D CA 0.852 54.646 54.000 -0.344 0.000 0.917 40 D CB 0.202 40.742 40.800 -0.433 0.000 0.890 40 D HN 0.375 nan 8.370 nan 0.000 0.532 41 L N -0.439 120.549 121.223 -0.393 0.000 2.609 41 L HA 0.073 4.410 4.340 -0.005 0.000 0.230 41 L C 1.707 178.351 176.870 -0.377 0.000 1.064 41 L CA 0.046 54.729 54.840 -0.262 0.000 0.873 41 L CB 0.492 42.529 42.059 -0.036 0.000 1.139 41 L HN -0.238 nan 8.230 nan 0.000 0.490 42 D N 1.020 121.145 120.400 -0.458 0.000 2.378 42 D HA -0.039 4.598 4.640 -0.005 0.000 0.227 42 D C 0.187 176.477 176.300 -0.017 0.000 1.012 42 D CA 0.174 54.068 54.000 -0.176 0.000 0.905 42 D CB 0.061 40.841 40.800 -0.033 0.000 0.895 42 D HN 0.138 nan 8.370 nan 0.000 0.532 43 F N 0.698 120.683 119.950 0.058 0.000 2.421 43 F HA 0.227 4.751 4.527 -0.005 0.000 0.358 43 F C -0.967 174.861 175.800 0.046 0.000 1.115 43 F CA -2.338 55.690 58.000 0.047 0.000 1.160 43 F CB 0.827 39.846 39.000 0.033 0.000 1.123 43 F HN -0.176 nan 8.300 nan 0.000 0.508 44 P HA -0.355 nan 4.420 nan 0.000 0.218 44 P C 1.581 178.945 177.300 0.107 0.000 1.150 44 P CA 1.995 65.166 63.100 0.119 0.000 0.841 44 P CB -0.014 31.746 31.700 0.100 0.000 0.784 45 A N -0.341 122.559 122.820 0.133 0.000 1.971 45 A HA -0.207 4.110 4.320 -0.005 0.000 0.222 45 A C 2.321 179.960 177.584 0.092 0.000 1.182 45 A CA 1.870 53.972 52.037 0.108 0.000 0.649 45 A CB -1.446 17.629 19.000 0.126 0.000 0.818 45 A HN 0.213 nan 8.150 nan 0.000 0.458 46 L N -2.453 118.828 121.223 0.096 0.000 2.253 46 L HA 0.055 4.392 4.340 -0.005 0.000 0.205 46 L C 2.329 179.227 176.870 0.047 0.000 1.078 46 L CA 0.478 55.358 54.840 0.065 0.000 0.805 46 L CB -0.467 41.620 42.059 0.046 0.000 0.963 46 L HN 0.245 nan 8.230 nan 0.000 0.459 47 R N 1.011 121.540 120.500 0.049 0.000 2.421 47 R HA -0.127 4.210 4.340 -0.005 0.000 0.208 47 R C 1.514 177.839 176.300 0.042 0.000 1.103 47 R CA 0.601 56.729 56.100 0.046 0.000 1.065 47 R CB -0.161 30.169 30.300 0.051 0.000 0.839 47 R HN 0.354 nan 8.270 nan 0.000 0.480 48 K N 0.046 120.470 120.400 0.041 0.000 2.459 48 K HA -0.023 4.295 4.320 -0.005 0.000 0.193 48 K C 0.515 177.130 176.600 0.025 0.000 1.030 48 K CA 0.122 56.429 56.287 0.033 0.000 1.026 48 K CB 0.087 32.608 32.500 0.035 0.000 0.809 48 K HN 0.026 nan 8.250 nan 0.000 0.504 49 N N 1.734 120.448 118.700 0.024 0.000 2.414 49 N HA 0.027 4.764 4.740 -0.005 0.000 0.256 49 N C 0.429 175.949 175.510 0.017 0.000 1.029 49 N CA 0.065 53.123 53.050 0.013 0.000 0.948 49 N CB 0.879 39.368 38.487 0.003 0.000 1.102 49 N HN -0.150 nan 8.380 nan 0.000 0.496 50 K N 3.118 123.527 120.400 0.014 0.000 2.059 50 K HA -0.178 4.140 4.320 -0.005 0.000 0.212 50 K C 1.011 177.629 176.600 0.030 0.000 1.050 50 K CA 1.407 57.706 56.287 0.020 0.000 0.927 50 K CB -0.174 32.334 32.500 0.014 0.000 0.714 50 K HN 0.592 nan 8.250 nan 0.000 0.447 51 N N 1.198 119.910 118.700 0.020 0.000 2.058 51 N HA -0.111 4.627 4.740 -0.005 0.000 0.191 51 N C 2.117 177.665 175.510 0.064 0.000 1.037 51 N CA 1.041 54.110 53.050 0.031 0.000 0.848 51 N CB -0.457 38.025 38.487 -0.009 0.000 1.021 51 N HN 0.190 nan 8.380 nan 0.000 0.422 52 I N 1.282 121.871 120.570 0.031 0.000 2.208 52 I HA -0.260 3.907 4.170 -0.005 0.000 0.245 52 I C 2.219 178.412 176.117 0.128 0.000 1.097 52 I CA 1.243 62.575 61.300 0.054 0.000 1.363 52 I CB -0.235 37.772 38.000 0.011 0.000 1.051 52 I HN 0.157 nan 8.210 nan 0.000 0.413 53 D N 0.986 121.439 120.400 0.088 0.000 2.077 53 D HA -0.196 4.441 4.640 -0.005 0.000 0.196 53 D C 1.764 178.125 176.300 0.101 0.000 0.986 53 D CA 1.250 55.301 54.000 0.084 0.000 0.829 53 D CB -0.181 40.651 40.800 0.053 0.000 0.983 53 D HN 0.228 nan 8.370 nan 0.000 0.453 54 N N 0.096 118.850 118.700 0.090 0.000 2.242 54 N HA -0.205 4.532 4.740 -0.005 0.000 0.191 54 N C 1.693 177.275 175.510 0.120 0.000 1.005 54 N CA 0.584 53.682 53.050 0.080 0.000 0.877 54 N CB -0.509 38.020 38.487 0.070 0.000 0.983 54 N HN 0.325 nan 8.380 nan 0.000 0.439 55 F N 1.256 121.229 119.950 0.038 0.000 2.118 55 F HA 0.050 4.575 4.527 -0.005 0.000 0.293 55 F C 2.117 177.989 175.800 0.120 0.000 1.102 55 F CA 0.779 58.831 58.000 0.088 0.000 1.247 55 F CB -0.352 38.687 39.000 0.066 0.000 1.017 55 F HN -0.116 nan 8.300 nan 0.000 0.475 56 L N -0.171 121.153 121.223 0.167 0.000 2.191 56 L HA -0.192 4.145 4.340 -0.005 0.000 0.212 56 L C 2.417 179.255 176.870 -0.053 0.000 1.103 56 L CA 1.064 55.924 54.840 0.033 0.000 0.769 56 L CB -1.056 41.073 42.059 0.116 0.000 0.908 56 L HN 0.136 nan 8.230 nan 0.000 0.438 57 S N 0.018 115.699 115.700 -0.032 0.000 2.359 57 S HA -0.280 4.188 4.470 -0.005 0.000 0.223 57 S C 2.091 176.610 174.600 -0.137 0.000 1.039 57 S CA 1.682 59.846 58.200 -0.060 0.000 1.042 57 S CB -0.354 62.823 63.200 -0.038 0.000 0.915 57 S HN 0.401 nan 8.310 nan 0.000 0.439 58 R N -1.017 119.353 120.500 -0.217 0.000 2.193 58 R HA 0.049 4.386 4.340 -0.005 0.000 0.213 58 R C 1.376 177.313 176.300 -0.606 0.000 1.055 58 R CA 0.867 56.737 56.100 -0.383 0.000 0.995 58 R CB 0.045 30.098 30.300 -0.411 0.000 0.893 58 R HN 0.481 nan 8.270 nan 0.000 0.459 59 Y N -0.927 119.152 120.300 -0.368 0.000 2.569 59 Y HA 0.079 4.626 4.550 -0.004 0.000 0.278 59 Y C 1.872 177.647 175.900 -0.208 0.000 1.130 59 Y CA 0.349 58.255 58.100 -0.324 0.000 1.280 59 Y CB -0.257 37.910 38.460 -0.488 0.000 1.379 59 Y HN -0.165 nan 8.280 nan 0.000 0.508 60 K N 1.020 121.404 120.400 -0.028 0.000 2.413 60 K HA -0.385 3.932 4.320 -0.005 0.000 0.205 60 K C 1.238 177.819 176.600 -0.033 0.000 0.830 60 K CA 2.794 59.062 56.287 -0.032 0.000 0.991 60 K CB -0.881 31.601 32.500 -0.030 0.000 1.171 60 K HN 0.262 nan 8.250 nan 0.000 0.553 61 D N -0.804 119.569 120.400 -0.044 0.000 2.088 61 D HA -0.137 4.500 4.640 -0.005 0.000 0.191 61 D C 1.928 178.208 176.300 -0.032 0.000 0.992 61 D CA 2.115 56.090 54.000 -0.041 0.000 0.831 61 D CB -0.953 39.815 40.800 -0.053 0.000 0.973 61 D HN 0.464 nan 8.370 nan 0.000 0.447 62 T N 1.449 115.982 114.554 -0.037 0.000 2.544 62 T HA -0.191 4.157 4.350 -0.005 0.000 0.264 62 T C 1.960 176.670 174.700 0.017 0.000 1.096 62 T CA 0.944 63.039 62.100 -0.008 0.000 1.181 62 T CB -0.403 68.470 68.868 0.009 0.000 0.864 62 T HN 0.052 nan 8.240 nan 0.000 0.415 63 I N 1.808 122.404 120.570 0.043 0.000 2.143 63 I HA -0.254 3.913 4.170 -0.005 0.000 0.245 63 I C 2.329 178.433 176.117 -0.022 0.000 1.068 63 I CA 1.594 62.898 61.300 0.007 0.000 1.326 63 I CB -1.367 36.616 38.000 -0.028 0.000 1.028 63 I HN 0.273 nan 8.210 nan 0.000 0.412 64 N N 0.922 119.604 118.700 -0.030 0.000 2.060 64 N HA -0.210 4.527 4.740 -0.005 0.000 0.195 64 N C 1.692 177.190 175.510 -0.019 0.000 1.028 64 N CA 1.374 54.406 53.050 -0.030 0.000 0.861 64 N CB -0.130 38.342 38.487 -0.025 0.000 1.029 64 N HN 0.327 nan 8.380 nan 0.000 0.428 65 K N 0.445 120.836 120.400 -0.015 0.000 2.116 65 K HA 0.083 4.400 4.320 -0.005 0.000 0.203 65 K C 2.132 178.726 176.600 -0.010 0.000 1.052 65 K CA 0.319 56.597 56.287 -0.014 0.000 0.952 65 K CB -0.326 32.165 32.500 -0.015 0.000 0.729 65 K HN 0.317 nan 8.250 nan 0.000 0.446 66 I N 1.046 121.615 120.570 -0.001 0.000 2.248 66 I HA -0.290 3.878 4.170 -0.005 0.000 0.248 66 I C 2.229 178.348 176.117 0.003 0.000 1.107 66 I CA 1.348 62.653 61.300 0.008 0.000 1.373 66 I CB -0.227 37.785 38.000 0.020 0.000 1.055 66 I HN 0.144 nan 8.210 nan 0.000 0.418 67 R N 0.192 120.689 120.500 -0.005 0.000 2.236 67 R HA -0.081 4.256 4.340 -0.005 0.000 0.208 67 R C 1.420 177.703 176.300 -0.029 0.000 1.036 67 R CA 0.720 56.816 56.100 -0.007 0.000 1.001 67 R CB -0.105 30.195 30.300 -0.000 0.000 0.896 67 R HN 0.352 nan 8.270 nan 0.000 0.464 68 D N 0.324 120.707 120.400 -0.029 0.000 2.240 68 D HA -0.019 4.618 4.640 -0.005 0.000 0.206 68 D C 1.922 178.191 176.300 -0.052 0.000 0.963 68 D CA 0.533 54.509 54.000 -0.040 0.000 0.863 68 D CB 0.251 41.034 40.800 -0.028 0.000 0.973 68 D HN 0.064 nan 8.370 nan 0.000 0.501 69 L N 0.813 122.011 121.223 -0.041 0.000 1.988 69 L HA -0.058 4.279 4.340 -0.005 0.000 0.207 69 L C 1.046 177.875 176.870 -0.069 0.000 1.071 69 L CA 1.110 55.921 54.840 -0.049 0.000 0.744 69 L CB -0.543 41.501 42.059 -0.025 0.000 0.893 69 L HN -0.004 nan 8.230 nan 0.000 0.433 70 R N 0.315 120.800 120.500 -0.025 0.000 2.758 70 R HA -0.056 4.282 4.340 -0.005 0.000 0.263 70 R C 0.438 176.668 176.300 -0.118 0.000 1.010 70 R CA -0.137 55.982 56.100 0.031 0.000 1.114 70 R CB 0.152 30.492 30.300 0.067 0.000 0.985 70 R HN 0.190 nan 8.270 nan 0.000 0.439 71 M N 4.408 123.924 119.600 -0.139 0.000 2.720 71 M HA -0.018 4.459 4.480 -0.005 0.000 0.328 71 M C -0.266 175.510 176.300 -0.874 0.000 1.682 71 M CA 0.562 55.577 55.300 -0.476 0.000 1.381 71 M CB -0.069 32.251 32.600 -0.467 0.000 1.868 71 M HN 0.376 nan 8.290 nan 0.000 0.459 72 K N 3.596 123.617 120.400 -0.632 0.000 2.118 72 K HA 0.552 4.869 4.320 -0.005 0.000 0.264 72 K C 0.763 176.923 176.600 -0.734 0.000 1.000 72 K CA -0.263 55.653 56.287 -0.619 0.000 0.929 72 K CB 0.824 33.151 32.500 -0.288 0.000 1.021 72 K HN 0.580 nan 8.250 nan 0.000 0.463 73 A N 2.001 124.441 122.820 -0.633 0.000 2.032 73 A HA -0.217 4.100 4.320 -0.005 0.000 0.221 73 A C 1.871 179.309 177.584 -0.244 0.000 1.165 73 A CA 1.629 53.379 52.037 -0.479 0.000 0.645 73 A CB -0.695 18.123 19.000 -0.305 0.000 0.807 73 A HN 0.959 nan 8.150 nan 0.000 0.453 74 E N -0.145 119.960 120.200 -0.159 0.000 2.153 74 E HA -0.191 4.156 4.350 -0.005 0.000 0.194 74 E C 0.944 177.550 176.600 0.010 0.000 0.988 74 E CA 0.916 57.292 56.400 -0.040 0.000 0.811 74 E CB -0.255 29.430 29.700 -0.025 0.000 0.746 74 E HN 0.513 nan 8.360 nan 0.000 0.466 75 D N -0.259 120.104 120.400 -0.061 0.000 2.397 75 D HA -0.151 4.487 4.640 -0.005 0.000 0.219 75 D C -0.248 176.343 176.300 0.485 0.000 0.975 75 D CA 1.158 55.226 54.000 0.113 0.000 0.940 75 D CB -0.085 40.706 40.800 -0.014 0.000 0.884 75 D HN 0.133 nan 8.370 nan 0.000 0.505 76 Y N 0.113 120.411 120.300 -0.004 0.000 2.409 76 Y HA 0.341 4.889 4.550 -0.005 0.000 0.339 76 Y C 0.475 176.411 175.900 0.060 0.000 1.033 76 Y CA -1.939 56.187 58.100 0.044 0.000 1.094 76 Y CB 1.033 39.527 38.460 0.056 0.000 1.210 76 Y HN -0.253 nan 8.280 nan 0.000 0.456 77 E N 2.356 122.662 120.200 0.176 0.000 2.109 77 E HA 0.402 4.749 4.350 -0.005 0.000 0.278 77 E C -1.181 175.469 176.600 0.084 0.000 0.954 77 E CA -0.542 55.921 56.400 0.106 0.000 0.779 77 E CB 1.468 31.207 29.700 0.065 0.000 1.093 77 E HN 0.512 nan 8.360 nan 0.000 0.401 78 V N 5.436 125.398 119.914 0.081 0.000 2.614 78 V HA 0.068 4.185 4.120 -0.005 0.000 0.291 78 V C 0.416 176.521 176.094 0.020 0.000 1.049 78 V CA 0.105 62.438 62.300 0.056 0.000 1.038 78 V CB 1.432 33.287 31.823 0.053 0.000 0.980 78 V HN 0.721 nan 8.190 nan 0.000 0.481 79 V N 5.432 125.343 119.914 -0.006 0.000 2.906 79 V HA 0.401 4.518 4.120 -0.005 0.000 0.221 79 V C 0.461 176.542 176.094 -0.022 0.000 1.147 79 V CA 0.567 62.853 62.300 -0.024 0.000 1.235 79 V CB 0.106 31.891 31.823 -0.063 0.000 1.000 79 V HN 0.897 nan 8.190 nan 0.000 0.510 80 K N -0.686 119.690 120.400 -0.039 0.000 2.551 80 K HA 0.443 4.760 4.320 -0.005 0.000 0.269 80 K C -1.429 175.139 176.600 -0.053 0.000 0.949 80 K CA -0.580 55.689 56.287 -0.030 0.000 0.849 80 K CB 2.477 34.972 32.500 -0.008 0.000 1.411 80 K HN -0.026 nan 8.250 nan 0.000 0.432 81 V N 6.466 126.351 119.914 -0.048 0.000 2.070 81 V HA -0.014 4.103 4.120 -0.005 0.000 0.239 81 V C 1.738 177.774 176.094 -0.096 0.000 1.472 81 V CA 0.319 62.576 62.300 -0.071 0.000 1.453 81 V CB -1.327 30.461 31.823 -0.059 0.000 1.503 81 V HN 0.771 nan 8.190 nan 0.000 0.501 82 I N 0.551 121.029 120.570 -0.153 0.000 2.479 82 I HA -0.015 4.152 4.170 -0.005 0.000 0.258 82 I C 0.890 176.826 176.117 -0.302 0.000 1.165 82 I CA 1.578 62.706 61.300 -0.286 0.000 1.422 82 I CB -0.034 37.664 38.000 -0.504 0.000 1.087 82 I HN 0.512 nan 8.210 nan 0.000 0.441 83 G N 0.307 108.988 108.800 -0.198 0.000 2.708 83 G HA2 0.712 4.669 3.960 -0.005 0.000 0.289 83 G HA3 0.712 4.669 3.960 -0.005 0.000 0.289 83 G C -1.577 173.264 174.900 -0.098 0.000 1.416 83 G CA -0.992 44.020 45.100 -0.147 0.000 0.829 83 G HN 0.359 nan 8.290 nan 0.000 0.480 84 R N -1.084 119.371 120.500 -0.075 0.000 2.633 84 R HA 0.581 4.918 4.340 -0.005 0.000 0.255 84 R C -0.434 175.831 176.300 -0.058 0.000 1.106 84 R CA 0.139 56.199 56.100 -0.067 0.000 0.959 84 R CB 1.425 31.690 30.300 -0.058 0.000 1.259 84 R HN 1.257 nan 8.270 nan 0.000 0.453 85 G N 0.557 109.323 108.800 -0.057 0.000 2.949 85 G HA2 0.552 4.510 3.960 -0.005 0.000 0.285 85 G HA3 0.552 4.510 3.960 -0.005 0.000 0.285 85 G C 0.150 175.000 174.900 -0.084 0.000 1.395 85 G CA -0.263 44.802 45.100 -0.058 0.000 0.901 85 G HN 0.663 nan 8.290 nan 0.000 0.519 86 A N -0.736 121.998 122.820 -0.144 0.000 1.883 86 A HA 0.091 4.409 4.320 -0.005 0.000 0.217 86 A C 1.751 179.157 177.584 -0.296 0.000 1.186 86 A CA 1.635 53.501 52.037 -0.285 0.000 0.624 86 A CB -0.512 18.202 19.000 -0.476 0.000 0.822 86 A HN 0.485 nan 8.150 nan 0.000 0.444 87 F N -1.300 118.613 119.950 -0.061 0.000 2.765 87 F HA 0.399 4.923 4.527 -0.005 0.000 0.302 87 F C 1.552 177.330 175.800 -0.038 0.000 1.111 87 F CA 0.567 58.551 58.000 -0.027 0.000 1.359 87 F CB 0.419 39.421 39.000 0.002 0.000 1.097 87 F HN 0.453 nan 8.300 nan 0.000 0.577 88 G N 0.127 108.972 108.800 0.074 0.000 2.563 88 G HA2 0.398 4.356 3.960 -0.005 0.000 0.068 88 G HA3 0.398 4.356 3.960 -0.005 0.000 0.068 88 G C -1.307 173.551 174.900 -0.070 0.000 1.001 88 G CA -0.206 44.885 45.100 -0.015 0.000 1.188 88 G HN 0.205 nan 8.290 nan 0.000 0.512 89 E N -1.612 118.528 120.200 -0.101 0.000 2.412 89 E HA 0.464 4.812 4.350 -0.005 0.000 0.283 89 E C -1.628 174.899 176.600 -0.122 0.000 1.160 89 E CA -1.075 55.259 56.400 -0.110 0.000 0.918 89 E CB 1.179 30.805 29.700 -0.123 0.000 1.194 89 E HN 0.735 nan 8.360 nan 0.000 0.428 90 V N 0.976 120.823 119.914 -0.111 0.000 2.630 90 V HA 0.506 4.624 4.120 -0.005 0.000 0.305 90 V C -0.255 175.771 176.094 -0.114 0.000 1.046 90 V CA -0.602 61.634 62.300 -0.107 0.000 0.934 90 V CB 1.397 33.157 31.823 -0.105 0.000 1.003 90 V HN 0.672 nan 8.190 nan 0.000 0.451 91 Q N 1.655 121.405 119.800 -0.083 0.000 2.458 91 Q HA 0.680 5.018 4.340 -0.005 0.000 0.282 91 Q C -1.387 174.558 176.000 -0.093 0.000 1.106 91 Q CA -0.919 54.835 55.803 -0.082 0.000 0.814 91 Q CB 2.676 31.392 28.738 -0.037 0.000 1.425 91 Q HN 0.576 nan 8.270 nan 0.000 0.437 92 L N 1.603 122.741 121.223 -0.143 0.000 2.343 92 L HA 0.758 5.095 4.340 -0.005 0.000 0.275 92 L C -1.249 175.554 176.870 -0.111 0.000 1.056 92 L CA -0.403 54.300 54.840 -0.228 0.000 0.804 92 L CB 1.681 43.523 42.059 -0.361 0.000 1.203 92 L HN 0.569 nan 8.230 nan 0.000 0.440 93 V N 2.024 121.885 119.914 -0.088 0.000 3.098 93 V HA 0.550 4.668 4.120 -0.005 0.000 0.294 93 V C -0.804 175.252 176.094 -0.063 0.000 1.351 93 V CA -1.043 61.240 62.300 -0.029 0.000 0.999 93 V CB 1.528 33.392 31.823 0.068 0.000 1.104 93 V HN 0.850 nan 8.190 nan 0.000 0.438 94 R N 1.950 122.416 120.500 -0.056 0.000 2.239 94 R HA 0.334 4.672 4.340 -0.005 0.000 0.332 94 R C -0.139 176.142 176.300 -0.031 0.000 0.988 94 R CA -0.705 55.363 56.100 -0.052 0.000 0.859 94 R CB 0.383 30.664 30.300 -0.032 0.000 1.148 94 R HN 1.063 nan 8.270 nan 0.000 0.482 95 H N 4.894 123.843 119.070 -0.203 0.000 3.260 95 H HA -0.104 4.450 4.556 -0.005 0.000 0.221 95 H C 0.474 175.787 175.328 -0.024 0.000 0.786 95 H CA 1.056 56.984 56.048 -0.201 0.000 1.373 95 H CB 0.233 30.002 29.762 0.013 0.000 1.505 95 H HN 0.665 nan 8.280 nan 0.000 0.494 96 K N 2.337 122.929 120.400 0.319 0.000 2.207 96 K HA -0.253 4.064 4.320 -0.005 0.000 0.208 96 K C 2.073 178.742 176.600 0.115 0.000 1.046 96 K CA 1.771 58.174 56.287 0.193 0.000 0.929 96 K CB 0.163 32.775 32.500 0.187 0.000 0.720 96 K HN 0.498 nan 8.250 nan 0.000 0.463 97 S N 0.182 115.942 115.700 0.099 0.000 2.315 97 S HA -0.096 4.371 4.470 -0.005 0.000 0.196 97 S C 1.696 176.176 174.600 -0.200 0.000 1.045 97 S CA 1.642 59.774 58.200 -0.113 0.000 1.055 97 S CB -0.379 62.689 63.200 -0.219 0.000 0.963 97 S HN 0.435 nan 8.310 nan 0.000 0.439 98 T N 0.357 114.656 114.554 -0.425 0.000 3.509 98 T HA 0.234 4.581 4.350 -0.005 0.000 0.250 98 T C 0.405 175.025 174.700 -0.134 0.000 1.076 98 T CA -0.032 61.919 62.100 -0.249 0.000 0.966 98 T CB -0.598 68.121 68.868 -0.249 0.000 1.046 98 T HN 0.480 nan 8.240 nan 0.000 0.591 99 R N -0.348 120.103 120.500 -0.081 0.000 3.952 99 R HA -0.146 4.192 4.340 -0.005 0.000 0.310 99 R C 0.232 176.501 176.300 -0.052 0.000 1.248 99 R CA 0.872 56.951 56.100 -0.036 0.000 0.912 99 R CB -1.849 28.427 30.300 -0.041 0.000 1.290 99 R HN 0.533 nan 8.270 nan 0.000 0.549 100 K N 0.884 121.256 120.400 -0.047 0.000 2.230 100 K HA 0.298 4.615 4.320 -0.005 0.000 0.253 100 K C 0.363 176.784 176.600 -0.299 0.000 1.008 100 K CA -0.154 56.017 56.287 -0.192 0.000 0.910 100 K CB 0.883 33.262 32.500 -0.202 0.000 0.994 100 K HN -0.132 nan 8.250 nan 0.000 0.495 101 V N 3.028 122.635 119.914 -0.511 0.000 2.483 101 V HA 0.367 4.484 4.120 -0.005 0.000 0.297 101 V C -1.051 174.781 176.094 -0.436 0.000 1.027 101 V CA -0.767 61.315 62.300 -0.364 0.000 0.855 101 V CB 0.703 32.423 31.823 -0.170 0.000 0.995 101 V HN 0.634 nan 8.190 nan 0.000 0.424 102 Y N 1.760 122.072 120.300 0.020 0.000 2.790 102 Y HA 0.847 5.394 4.550 -0.005 0.000 0.323 102 Y C 0.272 176.200 175.900 0.047 0.000 1.230 102 Y CA -1.193 56.977 58.100 0.116 0.000 1.121 102 Y CB 1.797 40.352 38.460 0.157 0.000 1.328 102 Y HN 0.596 nan 8.280 nan 0.000 0.514 103 A N 1.532 124.536 122.820 0.308 0.000 2.310 103 A HA 0.621 4.938 4.320 -0.005 0.000 0.304 103 A C -1.159 176.500 177.584 0.125 0.000 1.231 103 A CA -0.525 51.605 52.037 0.155 0.000 0.799 103 A CB 0.289 19.404 19.000 0.192 0.000 1.162 103 A HN 0.742 nan 8.150 nan 0.000 0.486 104 M N 4.297 123.960 119.600 0.106 0.000 2.055 104 M HA 0.313 4.790 4.480 -0.005 0.000 0.346 104 M C -0.188 176.118 176.300 0.010 0.000 1.074 104 M CA -0.391 54.972 55.300 0.106 0.000 1.009 104 M CB 0.431 33.177 32.600 0.243 0.000 1.423 104 M HN 0.671 nan 8.290 nan 0.000 0.410 105 K N 4.636 125.013 120.400 -0.039 0.000 2.276 105 K HA 0.408 4.725 4.320 -0.005 0.000 0.283 105 K C -1.671 174.817 176.600 -0.188 0.000 1.044 105 K CA -0.466 55.763 56.287 -0.098 0.000 0.944 105 K CB 0.808 33.265 32.500 -0.071 0.000 1.012 105 K HN 0.589 nan 8.250 nan 0.000 0.472 106 L N 4.470 125.530 121.223 -0.270 0.000 2.331 106 L HA 0.503 4.840 4.340 -0.005 0.000 0.275 106 L C -0.359 176.317 176.870 -0.324 0.000 1.022 106 L CA -0.551 54.008 54.840 -0.469 0.000 0.812 106 L CB 1.493 43.151 42.059 -0.668 0.000 1.257 106 L HN 0.637 nan 8.230 nan 0.000 0.435 107 L N 0.308 121.320 121.223 -0.353 0.000 2.333 107 L HA 0.554 4.892 4.340 -0.005 0.000 0.269 107 L C -0.008 176.800 176.870 -0.103 0.000 1.010 107 L CA -0.568 54.137 54.840 -0.226 0.000 0.818 107 L CB 2.118 43.937 42.059 -0.400 0.000 1.306 107 L HN 0.502 nan 8.230 nan 0.000 0.430 108 S N 0.567 116.272 115.700 0.008 0.000 2.410 108 S HA 0.211 4.678 4.470 -0.005 0.000 0.304 108 S C 0.895 175.435 174.600 -0.101 0.000 1.095 108 S CA -0.566 57.666 58.200 0.053 0.000 1.089 108 S CB 0.592 63.877 63.200 0.142 0.000 0.968 108 S HN 0.566 nan 8.310 nan 0.000 0.480 109 K N 3.307 123.566 120.400 -0.236 0.000 2.044 109 K HA -0.178 4.139 4.320 -0.005 0.000 0.210 109 K C 1.509 178.169 176.600 0.100 0.000 1.049 109 K CA 1.717 57.925 56.287 -0.131 0.000 0.927 109 K CB -0.277 32.227 32.500 0.006 0.000 0.713 109 K HN 0.739 nan 8.250 nan 0.000 0.443 110 F N 2.542 122.292 119.950 -0.334 0.000 2.026 110 F HA -0.253 4.271 4.527 -0.005 0.000 0.296 110 F C 2.421 178.062 175.800 -0.266 0.000 1.133 110 F CA 1.513 59.063 58.000 -0.751 0.000 1.188 110 F CB 0.026 38.485 39.000 -0.901 0.000 0.968 110 F HN -0.004 nan 8.300 nan 0.000 0.476 111 E N 0.183 120.593 120.200 0.350 0.000 2.171 111 E HA -0.293 4.054 4.350 -0.005 0.000 0.197 111 E C 2.217 179.025 176.600 0.346 0.000 0.997 111 E CA 1.559 58.174 56.400 0.357 0.000 0.810 111 E CB -0.578 29.297 29.700 0.292 0.000 0.738 111 E HN 0.559 nan 8.360 nan 0.000 0.467 112 M N -0.103 119.676 119.600 0.300 0.000 2.279 112 M HA -0.129 4.349 4.480 -0.005 0.000 0.264 112 M C 1.808 178.263 176.300 0.258 0.000 1.062 112 M CA 0.844 56.313 55.300 0.281 0.000 1.099 112 M CB 0.159 32.866 32.600 0.178 0.000 1.394 112 M HN 0.048 nan 8.290 nan 0.000 0.426 113 I N -0.419 120.270 120.570 0.198 0.000 2.385 113 I HA -0.197 3.970 4.170 -0.005 0.000 0.244 113 I C 2.208 178.361 176.117 0.060 0.000 1.089 113 I CA 1.086 62.461 61.300 0.126 0.000 1.410 113 I CB -1.234 36.882 38.000 0.194 0.000 1.117 113 I HN 0.295 nan 8.210 nan 0.000 0.429 114 K N 1.304 121.700 120.400 -0.006 0.000 2.034 114 K HA -0.181 4.136 4.320 -0.005 0.000 0.214 114 K C 0.843 177.508 176.600 0.108 0.000 1.051 114 K CA 1.238 57.551 56.287 0.044 0.000 0.931 114 K CB 0.004 32.582 32.500 0.130 0.000 0.715 114 K HN 0.040 nan 8.250 nan 0.000 0.446 115 R N 1.541 122.151 120.500 0.183 0.000 2.537 115 R HA 0.026 4.364 4.340 -0.005 0.000 0.280 115 R C 1.349 177.764 176.300 0.192 0.000 1.058 115 R CA 0.228 56.457 56.100 0.215 0.000 1.057 115 R CB 0.930 31.467 30.300 0.394 0.000 0.973 115 R HN 0.270 nan 8.270 nan 0.000 0.438 116 S N 1.103 116.889 115.700 0.144 0.000 2.381 116 S HA -0.183 4.285 4.470 -0.005 0.000 0.230 116 S C 0.731 175.403 174.600 0.119 0.000 1.052 116 S CA 2.041 60.304 58.200 0.106 0.000 1.068 116 S CB -0.202 63.046 63.200 0.080 0.000 0.918 116 S HN 0.754 nan 8.310 nan 0.000 0.448 117 D N -0.097 120.403 120.400 0.166 0.000 2.185 117 D HA 0.377 5.014 4.640 -0.005 0.000 0.247 117 D C -0.498 175.920 176.300 0.197 0.000 1.027 117 D CA -0.566 53.530 54.000 0.160 0.000 0.861 117 D CB 1.587 42.486 40.800 0.165 0.000 1.202 117 D HN 0.149 nan 8.370 nan 0.000 0.453 118 S N 0.121 115.895 115.700 0.123 0.000 2.569 118 S HA 0.539 5.006 4.470 -0.005 0.000 0.215 118 S C 0.076 174.602 174.600 -0.124 0.000 1.096 118 S CA -0.203 58.040 58.200 0.071 0.000 1.183 118 S CB 0.090 63.416 63.200 0.211 0.000 1.324 118 S HN 0.650 nan 8.310 nan 0.000 0.421 119 A N 0.822 123.501 122.820 -0.235 0.000 2.427 119 A HA 0.424 4.741 4.320 -0.005 0.000 0.225 119 A C 1.158 178.460 177.584 -0.470 0.000 1.257 119 A CA 0.141 52.003 52.037 -0.291 0.000 0.985 119 A CB -0.568 18.403 19.000 -0.048 0.000 1.136 119 A HN 0.848 nan 8.150 nan 0.000 0.538 120 F N 0.321 120.099 119.950 -0.287 0.000 2.234 120 F HA -0.058 4.466 4.527 -0.004 0.000 0.299 120 F C 1.649 177.335 175.800 -0.189 0.000 1.087 120 F CA 1.061 58.955 58.000 -0.176 0.000 1.340 120 F CB -1.291 37.635 39.000 -0.123 0.000 1.031 120 F HN 0.231 nan 8.300 nan 0.000 0.500 121 F N -1.993 117.486 119.950 -0.785 0.000 2.502 121 F HA 0.123 4.647 4.527 -0.005 0.000 0.298 121 F C 1.652 177.277 175.800 -0.293 0.000 1.111 121 F CA -0.661 57.025 58.000 -0.522 0.000 1.445 121 F CB -1.588 36.838 39.000 -0.958 0.000 1.081 121 F HN -0.050 nan 8.300 nan 0.000 0.558 122 W N 1.963 122.941 121.300 -0.536 0.000 2.335 122 W HA -0.161 4.496 4.660 -0.005 0.000 0.311 122 W C 2.402 178.882 176.519 -0.065 0.000 1.213 122 W CA 1.371 58.589 57.345 -0.212 0.000 1.274 122 W CB -0.277 28.985 29.460 -0.330 0.000 1.148 122 W HN -0.018 nan 8.180 nan 0.000 0.498 123 E N 0.441 120.749 120.200 0.179 0.000 2.085 123 E HA -0.246 4.101 4.350 -0.005 0.000 0.194 123 E C 1.634 178.200 176.600 -0.057 0.000 0.994 123 E CA 1.707 58.208 56.400 0.169 0.000 0.801 123 E CB -0.910 28.953 29.700 0.272 0.000 0.743 123 E HN 0.522 nan 8.360 nan 0.000 0.453 124 E N 1.497 121.699 120.200 0.004 0.000 2.002 124 E HA -0.259 4.088 4.350 -0.005 0.000 0.205 124 E C 2.244 178.719 176.600 -0.208 0.000 1.020 124 E CA 1.606 57.973 56.400 -0.055 0.000 0.856 124 E CB -0.120 29.653 29.700 0.122 0.000 0.788 124 E HN 0.127 nan 8.360 nan 0.000 0.477 125 R N 0.521 120.956 120.500 -0.108 0.000 2.227 125 R HA -0.344 3.993 4.340 -0.005 0.000 0.246 125 R C 2.032 178.015 176.300 -0.529 0.000 1.119 125 R CA 2.794 58.730 56.100 -0.274 0.000 0.930 125 R CB -0.922 29.307 30.300 -0.119 0.000 0.912 125 R HN 0.324 nan 8.270 nan 0.000 0.435 126 D N -0.501 119.659 120.400 -0.401 0.000 2.126 126 D HA -0.188 4.449 4.640 -0.005 0.000 0.190 126 D C 1.932 177.841 176.300 -0.652 0.000 1.001 126 D CA 2.446 56.117 54.000 -0.548 0.000 0.841 126 D CB -0.084 40.641 40.800 -0.125 0.000 0.949 126 D HN 0.379 nan 8.370 nan 0.000 0.446 127 I N -0.231 119.983 120.570 -0.593 0.000 2.072 127 I HA -0.285 3.882 4.170 -0.005 0.000 0.235 127 I C 2.446 178.206 176.117 -0.595 0.000 1.058 127 I CA 0.984 61.866 61.300 -0.697 0.000 1.320 127 I CB -0.373 37.001 38.000 -1.045 0.000 1.047 127 I HN 0.093 nan 8.210 nan 0.000 0.397 128 M N 0.226 119.463 119.600 -0.604 0.000 2.337 128 M HA -0.209 4.269 4.480 -0.005 0.000 0.261 128 M C 2.092 178.187 176.300 -0.343 0.000 1.067 128 M CA 1.808 56.850 55.300 -0.430 0.000 1.074 128 M CB -0.358 32.054 32.600 -0.313 0.000 1.395 128 M HN 0.392 nan 8.290 nan 0.000 0.431 129 A N -1.290 121.254 122.820 -0.459 0.000 2.035 129 A HA 0.146 4.463 4.320 -0.005 0.000 0.208 129 A C 1.574 179.161 177.584 0.006 0.000 1.206 129 A CA 0.325 52.153 52.037 -0.350 0.000 0.773 129 A CB -0.156 18.326 19.000 -0.863 0.000 0.878 129 A HN 0.492 nan 8.150 nan 0.000 0.469 130 F N -1.109 118.738 119.950 -0.171 0.000 2.720 130 F HA 0.234 4.758 4.527 -0.005 0.000 0.301 130 F C 2.531 178.276 175.800 -0.092 0.000 1.103 130 F CA 0.103 58.045 58.000 -0.097 0.000 1.291 130 F CB 0.275 39.215 39.000 -0.100 0.000 1.086 130 F HN 0.253 nan 8.300 nan 0.000 0.592 131 A N 1.135 123.956 122.820 0.002 0.000 1.915 131 A HA -0.347 3.970 4.320 -0.005 0.000 0.220 131 A C 1.107 178.701 177.584 0.017 0.000 1.198 131 A CA 1.920 53.929 52.037 -0.046 0.000 0.647 131 A CB -1.150 17.764 19.000 -0.143 0.000 0.825 131 A HN 0.572 nan 8.150 nan 0.000 0.456 132 N N -1.521 117.199 118.700 0.035 0.000 2.629 132 N HA -0.145 4.592 4.740 -0.005 0.000 0.278 132 N C -0.444 175.077 175.510 0.018 0.000 1.102 132 N CA 1.001 54.077 53.050 0.042 0.000 0.759 132 N CB -0.938 37.585 38.487 0.060 0.000 0.911 132 N HN 0.936 nan 8.380 nan 0.000 0.553 133 S N 1.313 117.012 115.700 -0.002 0.000 2.537 133 S HA 0.624 5.091 4.470 -0.005 0.000 0.271 133 S C -2.517 172.029 174.600 -0.089 0.000 1.148 133 S CA -0.831 57.351 58.200 -0.031 0.000 0.868 133 S CB 1.938 65.168 63.200 0.049 0.000 1.115 133 S HN 0.110 nan 8.310 nan 0.000 0.461 134 P HA 0.183 nan 4.420 nan 0.000 0.245 134 P C 0.370 177.459 177.300 -0.352 0.000 1.212 134 P CA 0.287 63.175 63.100 -0.353 0.000 0.774 134 P CB -0.253 31.108 31.700 -0.566 0.000 0.999 135 W N -0.147 121.139 121.300 -0.022 0.000 2.942 135 W HA 0.129 4.788 4.660 -0.002 0.000 0.263 135 W C 0.315 176.836 176.519 0.003 0.000 1.296 135 W CA -0.285 57.045 57.345 -0.024 0.000 1.504 135 W CB 0.584 30.024 29.460 -0.034 0.000 1.096 135 W HN -0.343 nan 8.180 nan 0.000 0.639 136 V N 0.802 120.836 119.914 0.200 0.000 2.680 136 V HA 0.251 4.368 4.120 -0.005 0.000 0.309 136 V C 0.250 176.383 176.094 0.066 0.000 1.052 136 V CA -1.329 61.058 62.300 0.145 0.000 0.908 136 V CB 1.697 33.542 31.823 0.038 0.000 1.001 136 V HN -0.350 nan 8.190 nan 0.000 0.431 137 V N 3.308 123.275 119.914 0.088 0.000 2.763 137 V HA 0.084 4.201 4.120 -0.005 0.000 0.306 137 V C 0.348 176.387 176.094 -0.092 0.000 1.059 137 V CA 0.252 62.560 62.300 0.014 0.000 1.138 137 V CB 1.051 32.900 31.823 0.043 0.000 0.940 137 V HN 0.984 nan 8.190 nan 0.000 0.489 138 Q N 2.333 122.018 119.800 -0.192 0.000 2.222 138 Q HA 0.583 4.920 4.340 -0.005 0.000 0.252 138 Q C -1.109 174.533 176.000 -0.597 0.000 0.926 138 Q CA -0.826 54.783 55.803 -0.324 0.000 0.899 138 Q CB 1.686 30.275 28.738 -0.248 0.000 1.250 138 Q HN 0.620 nan 8.270 nan 0.000 0.441 139 L N 3.414 124.363 121.223 -0.457 0.000 2.313 139 L HA 0.371 4.709 4.340 -0.005 0.000 0.283 139 L C -1.135 175.589 176.870 -0.244 0.000 1.013 139 L CA 0.406 55.005 54.840 -0.402 0.000 0.816 139 L CB 0.849 42.769 42.059 -0.232 0.000 1.236 139 L HN 0.868 nan 8.230 nan 0.000 0.419 140 F N 3.402 123.296 119.950 -0.094 0.000 2.559 140 F HA 0.293 4.817 4.527 -0.004 0.000 0.286 140 F C -0.305 175.302 175.800 -0.322 0.000 1.108 140 F CA -0.258 57.540 58.000 -0.337 0.000 1.436 140 F CB 0.388 38.959 39.000 -0.714 0.000 1.130 140 F HN 0.296 nan 8.300 nan 0.000 0.584 141 Y N -0.096 120.306 120.300 0.170 0.000 2.571 141 Y HA 0.705 5.252 4.550 -0.004 0.000 0.341 141 Y C -0.487 175.431 175.900 0.030 0.000 1.076 141 Y CA -2.593 55.594 58.100 0.147 0.000 1.029 141 Y CB 1.418 40.007 38.460 0.214 0.000 1.308 141 Y HN -0.156 nan 8.280 nan 0.000 0.461 142 A N 2.618 125.538 122.820 0.167 0.000 2.547 142 A HA 0.924 5.241 4.320 -0.005 0.000 0.297 142 A C -1.765 175.743 177.584 -0.127 0.000 1.056 142 A CA -0.643 51.247 52.037 -0.246 0.000 0.688 142 A CB 1.479 20.156 19.000 -0.539 0.000 1.282 142 A HN 0.948 nan 8.150 nan 0.000 0.400 143 F N -0.860 119.067 119.950 -0.039 0.000 2.900 143 F HA 0.719 5.244 4.527 -0.004 0.000 0.321 143 F C -1.115 174.825 175.800 0.233 0.000 1.160 143 F CA -0.802 57.209 58.000 0.018 0.000 0.890 143 F CB 0.719 39.661 39.000 -0.096 0.000 1.334 143 F HN 0.874 nan 8.300 nan 0.000 0.459 144 Q N 0.194 120.304 119.800 0.515 0.000 2.534 144 Q HA 0.724 5.061 4.340 -0.005 0.000 0.290 144 Q C -2.297 173.895 176.000 0.319 0.000 0.991 144 Q CA -0.975 55.074 55.803 0.410 0.000 0.783 144 Q CB 3.325 32.187 28.738 0.207 0.000 1.470 144 Q HN 0.745 nan 8.270 nan 0.000 0.406 145 D N -0.776 119.778 120.400 0.258 0.000 2.801 145 D HA 0.138 4.775 4.640 -0.005 0.000 0.277 145 D C 0.096 176.292 176.300 -0.174 0.000 1.125 145 D CA -0.299 53.757 54.000 0.093 0.000 1.102 145 D CB 0.105 41.006 40.800 0.168 0.000 1.400 145 D HN 0.626 nan 8.370 nan 0.000 0.601 146 D N -0.935 119.226 120.400 -0.398 0.000 2.378 146 D HA -0.118 4.519 4.640 -0.005 0.000 0.222 146 D C 1.039 177.235 176.300 -0.173 0.000 0.980 146 D CA 0.728 54.438 54.000 -0.484 0.000 0.907 146 D CB 0.272 40.769 40.800 -0.506 0.000 0.899 146 D HN 0.291 nan 8.370 nan 0.000 0.527 147 R N -1.552 118.825 120.500 -0.205 0.000 2.215 147 R HA 0.168 4.505 4.340 -0.005 0.000 0.190 147 R C 0.048 175.961 176.300 -0.644 0.000 0.968 147 R CA 0.233 56.060 56.100 -0.454 0.000 1.122 147 R CB 0.723 30.598 30.300 -0.709 0.000 1.151 147 R HN 0.148 nan 8.270 nan 0.000 0.582 148 Y N 0.324 120.579 120.300 -0.075 0.000 2.499 148 Y HA 0.443 4.990 4.550 -0.005 0.000 0.347 148 Y C -0.293 175.385 175.900 -0.370 0.000 0.987 148 Y CA -1.077 56.830 58.100 -0.322 0.000 1.044 148 Y CB 1.754 39.887 38.460 -0.544 0.000 1.245 148 Y HN -0.206 nan 8.280 nan 0.000 0.461 149 L N 2.717 123.654 121.223 -0.478 0.000 2.334 149 L HA 0.440 4.777 4.340 -0.005 0.000 0.277 149 L C -1.282 175.232 176.870 -0.594 0.000 1.075 149 L CA -0.770 53.795 54.840 -0.458 0.000 0.804 149 L CB 0.684 42.180 42.059 -0.938 0.000 1.174 149 L HN 0.560 nan 8.230 nan 0.000 0.438 150 Y N 2.212 122.338 120.300 -0.290 0.000 2.446 150 Y HA 0.619 5.166 4.550 -0.004 0.000 0.345 150 Y C -0.134 175.483 175.900 -0.472 0.000 0.984 150 Y CA -0.779 57.008 58.100 -0.522 0.000 1.058 150 Y CB 2.009 39.735 38.460 -1.224 0.000 1.220 150 Y HN 0.402 nan 8.280 nan 0.000 0.455 151 M N 3.334 122.824 119.600 -0.183 0.000 2.151 151 M HA 0.436 4.914 4.480 -0.005 0.000 0.290 151 M C -1.510 174.750 176.300 -0.067 0.000 0.965 151 M CA -0.716 54.492 55.300 -0.154 0.000 0.930 151 M CB 2.044 34.582 32.600 -0.104 0.000 1.560 151 M HN 0.286 nan 8.290 nan 0.000 0.438 152 V N 5.148 125.052 119.914 -0.017 0.000 2.348 152 V HA 0.477 4.594 4.120 -0.005 0.000 0.270 152 V C -0.119 175.940 176.094 -0.058 0.000 1.037 152 V CA 0.001 62.340 62.300 0.064 0.000 0.872 152 V CB 0.886 32.842 31.823 0.220 0.000 1.002 152 V HN 0.877 nan 8.190 nan 0.000 0.464 153 M N 3.559 123.154 119.600 -0.008 0.000 2.716 153 M HA 0.488 4.965 4.480 -0.005 0.000 0.307 153 M C 0.052 176.407 176.300 0.093 0.000 1.223 153 M CA -0.735 54.478 55.300 -0.145 0.000 0.871 153 M CB 2.143 34.689 32.600 -0.090 0.000 1.739 153 M HN 0.707 nan 8.290 nan 0.000 0.475 154 E N 1.213 121.378 120.200 -0.058 0.000 2.417 154 E HA -0.012 4.335 4.350 -0.005 0.000 0.261 154 E C -1.142 175.627 176.600 0.281 0.000 1.000 154 E CA -0.327 56.259 56.400 0.311 0.000 0.919 154 E CB 0.371 30.200 29.700 0.215 0.000 0.955 154 E HN 0.489 nan 8.360 nan 0.000 0.455 155 Y N 4.421 124.827 120.300 0.177 0.000 2.683 155 Y HA -0.018 4.530 4.550 -0.004 0.000 0.340 155 Y C -0.049 175.925 175.900 0.124 0.000 1.245 155 Y CA -0.485 57.690 58.100 0.126 0.000 1.485 155 Y CB 0.666 39.185 38.460 0.098 0.000 1.328 155 Y HN 0.566 nan 8.280 nan 0.000 0.603 156 M N 9.319 128.777 119.600 -0.237 0.000 2.182 156 M HA 0.174 4.651 4.480 -0.005 0.000 0.285 156 M C -1.860 174.054 176.300 -0.644 0.000 0.956 156 M CA -1.796 53.313 55.300 -0.318 0.000 0.878 156 M CB 1.157 33.752 32.600 -0.007 0.000 1.373 156 M HN 0.436 nan 8.290 nan 0.000 0.393 157 P HA -0.161 nan 4.420 nan 0.000 0.217 157 P C 1.418 178.488 177.300 -0.383 0.000 1.148 157 P CA 1.678 64.369 63.100 -0.682 0.000 0.828 157 P CB 0.178 31.663 31.700 -0.358 0.000 0.783 158 G N 0.270 108.890 108.800 -0.299 0.000 2.777 158 G HA2 0.063 4.020 3.960 -0.005 0.000 0.217 158 G HA3 0.063 4.020 3.960 -0.005 0.000 0.217 158 G C 0.797 175.490 174.900 -0.345 0.000 1.295 158 G CA 1.410 46.361 45.100 -0.249 0.000 0.800 158 G HN 0.742 nan 8.290 nan 0.000 0.637 159 G N -1.080 107.561 108.800 -0.266 0.000 2.354 159 G HA2 0.340 4.297 3.960 -0.005 0.000 0.582 159 G HA3 0.340 4.297 3.960 -0.005 0.000 0.582 159 G C -1.213 173.651 174.900 -0.061 0.000 1.316 159 G CA 0.185 45.086 45.100 -0.332 0.000 0.995 159 G HN 0.922 nan 8.290 nan 0.000 0.573 160 D N -0.457 119.963 120.400 0.034 0.000 2.304 160 D HA 0.352 4.989 4.640 -0.005 0.000 0.247 160 D C 1.020 177.304 176.300 -0.027 0.000 1.089 160 D CA -0.679 53.337 54.000 0.027 0.000 0.910 160 D CB 1.778 42.626 40.800 0.081 0.000 1.199 160 D HN 0.275 nan 8.370 nan 0.000 0.426 161 L N 2.436 123.632 121.223 -0.045 0.000 2.660 161 L HA 0.017 4.355 4.340 -0.005 0.000 0.238 161 L C 1.635 178.569 176.870 0.107 0.000 1.161 161 L CA 0.386 55.221 54.840 -0.007 0.000 0.937 161 L CB -0.042 42.002 42.059 -0.024 0.000 1.122 161 L HN 0.485 nan 8.230 nan 0.000 0.435 162 V N -0.952 119.010 119.914 0.080 0.000 3.431 162 V HA 0.024 4.141 4.120 -0.005 0.000 0.253 162 V C 2.056 178.213 176.094 0.105 0.000 1.184 162 V CA 0.566 62.938 62.300 0.120 0.000 1.104 162 V CB 0.145 32.027 31.823 0.098 0.000 0.799 162 V HN 0.565 nan 8.190 nan 0.000 0.462 163 N N 0.603 119.346 118.700 0.072 0.000 2.216 163 N HA -0.118 4.619 4.740 -0.005 0.000 0.183 163 N C 1.931 177.483 175.510 0.071 0.000 1.017 163 N CA 1.755 54.843 53.050 0.063 0.000 0.861 163 N CB -0.099 38.405 38.487 0.028 0.000 0.986 163 N HN 0.529 nan 8.380 nan 0.000 0.428 164 L N 0.812 122.061 121.223 0.043 0.000 2.081 164 L HA -0.042 4.295 4.340 -0.005 0.000 0.212 164 L C 1.940 178.913 176.870 0.170 0.000 1.080 164 L CA 1.431 56.295 54.840 0.040 0.000 0.754 164 L CB -0.231 41.828 42.059 0.001 0.000 0.893 164 L HN 0.135 nan 8.230 nan 0.000 0.433 165 M N -1.110 118.598 119.600 0.179 0.000 2.563 165 M HA 0.076 4.553 4.480 -0.005 0.000 0.231 165 M C 0.939 177.338 176.300 0.165 0.000 1.136 165 M CA 0.646 56.066 55.300 0.199 0.000 1.026 165 M CB 0.018 32.737 32.600 0.199 0.000 1.597 165 M HN 0.492 nan 8.290 nan 0.000 0.495 166 S N -1.777 114.016 115.700 0.155 0.000 2.952 166 S HA 0.302 4.770 4.470 -0.005 0.000 0.251 166 S C 0.359 175.041 174.600 0.136 0.000 1.021 166 S CA -0.678 57.597 58.200 0.126 0.000 1.067 166 S CB 0.041 63.302 63.200 0.100 0.000 1.002 166 S HN 0.392 nan 8.310 nan 0.000 0.574 167 N N -0.143 118.680 118.700 0.205 0.000 2.162 167 N HA 0.294 5.032 4.740 -0.005 0.000 0.232 167 N C -1.597 174.139 175.510 0.378 0.000 1.361 167 N CA 0.141 53.334 53.050 0.239 0.000 0.786 167 N CB 1.095 39.721 38.487 0.231 0.000 1.290 167 N HN 0.347 nan 8.380 nan 0.000 0.505 168 Y N 0.268 120.635 120.300 0.112 0.000 3.097 168 Y HA 0.302 4.849 4.550 -0.005 0.000 0.291 168 Y C -1.157 174.819 175.900 0.126 0.000 1.799 168 Y CA -0.960 57.233 58.100 0.154 0.000 1.074 168 Y CB 1.174 39.792 38.460 0.264 0.000 1.789 168 Y HN -0.149 nan 8.280 nan 0.000 0.446 169 D N 0.278 120.888 120.400 0.350 0.000 2.474 169 D HA 0.320 4.958 4.640 -0.005 0.000 0.234 169 D C -1.894 174.520 176.300 0.191 0.000 1.323 169 D CA -0.078 54.041 54.000 0.198 0.000 0.915 169 D CB 0.659 41.496 40.800 0.061 0.000 1.487 169 D HN 0.299 nan 8.370 nan 0.000 0.524 170 V N 4.539 124.648 119.914 0.326 0.000 2.625 170 V HA 0.135 4.252 4.120 -0.005 0.000 0.305 170 V C -1.437 174.691 176.094 0.056 0.000 1.055 170 V CA -0.240 62.280 62.300 0.367 0.000 1.209 170 V CB 0.262 32.340 31.823 0.424 0.000 0.877 170 V HN 0.529 nan 8.190 nan 0.000 0.489 171 P HA 0.116 nan 4.420 nan 0.000 0.275 171 P C 0.618 177.901 177.300 -0.030 0.000 1.228 171 P CA -0.327 62.648 63.100 -0.209 0.000 0.786 171 P CB 0.806 32.220 31.700 -0.477 0.000 0.927 172 E N 1.596 121.807 120.200 0.017 0.000 2.331 172 E HA -0.199 4.148 4.350 -0.005 0.000 0.199 172 E C 1.093 177.823 176.600 0.218 0.000 1.008 172 E CA 1.118 57.602 56.400 0.140 0.000 0.843 172 E CB 0.042 29.826 29.700 0.139 0.000 0.761 172 E HN 0.384 nan 8.360 nan 0.000 0.507 173 K N -0.793 119.680 120.400 0.121 0.000 2.305 173 K HA -0.071 4.247 4.320 -0.005 0.000 0.199 173 K C 1.549 178.354 176.600 0.342 0.000 1.047 173 K CA 0.474 56.864 56.287 0.171 0.000 0.976 173 K CB 0.063 32.607 32.500 0.074 0.000 0.765 173 K HN 0.203 nan 8.250 nan 0.000 0.474 174 W N 1.214 122.547 121.300 0.055 0.000 2.409 174 W HA 0.060 4.717 4.660 -0.005 0.000 0.299 174 W C 2.341 178.856 176.519 -0.007 0.000 1.203 174 W CA 0.547 57.855 57.345 -0.062 0.000 1.298 174 W CB -0.909 28.433 29.460 -0.197 0.000 1.127 174 W HN 0.065 nan 8.180 nan 0.000 0.528 175 A N 0.370 123.385 122.820 0.325 0.000 1.883 175 A HA -0.236 4.081 4.320 -0.005 0.000 0.217 175 A C 2.173 180.043 177.584 0.477 0.000 1.186 175 A CA 2.059 54.277 52.037 0.301 0.000 0.624 175 A CB -0.969 18.179 19.000 0.247 0.000 0.822 175 A HN 0.256 nan 8.150 nan 0.000 0.444 176 R N -1.875 118.985 120.500 0.600 0.000 2.139 176 R HA -0.184 4.153 4.340 -0.005 0.000 0.243 176 R C 1.898 178.629 176.300 0.719 0.000 1.145 176 R CA 1.807 58.292 56.100 0.642 0.000 0.976 176 R CB -0.378 30.040 30.300 0.197 0.000 0.866 176 R HN 0.588 nan 8.270 nan 0.000 0.449 177 F N 0.028 120.222 119.950 0.407 0.000 2.053 177 F HA -0.171 4.353 4.527 -0.005 0.000 0.292 177 F C 1.722 177.643 175.800 0.201 0.000 1.125 177 F CA 1.417 59.504 58.000 0.145 0.000 1.193 177 F CB -0.775 38.243 39.000 0.032 0.000 0.996 177 F HN -0.023 nan 8.300 nan 0.000 0.470 178 Y N 0.447 120.862 120.300 0.191 0.000 2.030 178 Y HA -0.339 4.208 4.550 -0.005 0.000 0.274 178 Y C 2.634 178.606 175.900 0.120 0.000 1.153 178 Y CA 1.312 59.470 58.100 0.095 0.000 1.115 178 Y CB -1.106 37.499 38.460 0.242 0.000 0.969 178 Y HN 0.031 nan 8.280 nan 0.000 0.488 179 T N 0.238 115.052 114.554 0.433 0.000 2.721 179 T HA -0.330 4.018 4.350 -0.005 0.000 0.268 179 T C 1.938 176.898 174.700 0.432 0.000 1.038 179 T CA 1.249 63.630 62.100 0.469 0.000 1.145 179 T CB -0.619 68.542 68.868 0.488 0.000 0.858 179 T HN 0.511 nan 8.240 nan 0.000 0.459 180 A N 1.537 124.554 122.820 0.328 0.000 1.845 180 A HA -0.148 4.169 4.320 -0.005 0.000 0.215 180 A C 2.238 179.622 177.584 -0.334 0.000 1.195 180 A CA 1.710 53.732 52.037 -0.025 0.000 0.616 180 A CB -0.672 18.150 19.000 -0.297 0.000 0.832 180 A HN 0.555 nan 8.150 nan 0.000 0.443 181 E N -0.420 119.491 120.200 -0.481 0.000 2.085 181 E HA -0.154 4.193 4.350 -0.005 0.000 0.194 181 E C 2.012 178.239 176.600 -0.622 0.000 0.994 181 E CA 1.403 57.371 56.400 -0.720 0.000 0.801 181 E CB -0.321 29.049 29.700 -0.550 0.000 0.743 181 E HN 0.388 nan 8.360 nan 0.000 0.453 182 V N 0.858 120.639 119.914 -0.221 0.000 2.343 182 V HA -0.232 3.885 4.120 -0.005 0.000 0.247 182 V C 2.333 178.384 176.094 -0.072 0.000 1.051 182 V CA 1.348 63.586 62.300 -0.104 0.000 1.036 182 V CB -0.328 31.580 31.823 0.141 0.000 0.654 182 V HN 0.141 nan 8.190 nan 0.000 0.451 183 V N -0.355 119.576 119.914 0.028 0.000 2.515 183 V HA -0.218 3.899 4.120 -0.005 0.000 0.250 183 V C 2.190 178.252 176.094 -0.052 0.000 1.058 183 V CA 1.695 64.101 62.300 0.177 0.000 1.064 183 V CB -0.465 31.474 31.823 0.194 0.000 0.675 183 V HN 0.438 nan 8.190 nan 0.000 0.461 184 L N -0.093 120.866 121.223 -0.439 0.000 2.023 184 L HA -0.053 4.285 4.340 -0.005 0.000 0.205 184 L C 2.817 179.294 176.870 -0.656 0.000 1.073 184 L CA 1.466 55.922 54.840 -0.639 0.000 0.745 184 L CB -0.952 40.475 42.059 -1.053 0.000 0.900 184 L HN 0.323 nan 8.230 nan 0.000 0.435 185 A N 0.413 122.694 122.820 -0.898 0.000 1.892 185 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 185 A C 2.274 179.735 177.584 -0.205 0.000 1.188 185 A CA 1.750 53.498 52.037 -0.481 0.000 0.631 185 A CB -0.900 17.926 19.000 -0.289 0.000 0.822 185 A HN 0.335 nan 8.150 nan 0.000 0.447 186 L N -0.628 120.473 121.223 -0.204 0.000 2.012 186 L HA -0.230 4.107 4.340 -0.005 0.000 0.210 186 L C 2.412 179.112 176.870 -0.282 0.000 1.073 186 L CA 1.838 56.509 54.840 -0.282 0.000 0.748 186 L CB -0.498 41.414 42.059 -0.244 0.000 0.891 186 L HN 0.385 nan 8.230 nan 0.000 0.431 187 D N -0.426 120.065 120.400 0.152 0.000 2.218 187 D HA -0.162 4.475 4.640 -0.005 0.000 0.204 187 D C 2.086 178.474 176.300 0.147 0.000 0.976 187 D CA 1.127 55.358 54.000 0.385 0.000 0.853 187 D CB 0.174 41.163 40.800 0.316 0.000 0.939 187 D HN 0.316 nan 8.370 nan 0.000 0.481 188 A N 0.711 123.554 122.820 0.037 0.000 1.865 188 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 188 A C 2.274 179.869 177.584 0.018 0.000 1.191 188 A CA 1.168 53.243 52.037 0.063 0.000 0.623 188 A CB -0.625 18.441 19.000 0.111 0.000 0.826 188 A HN 0.260 nan 8.150 nan 0.000 0.444 189 I N -0.068 120.449 120.570 -0.089 0.000 2.127 189 I HA -0.247 3.920 4.170 -0.005 0.000 0.241 189 I C 2.430 178.539 176.117 -0.014 0.000 1.075 189 I CA 1.736 62.973 61.300 -0.105 0.000 1.334 189 I CB -1.896 35.992 38.000 -0.187 0.000 1.040 189 I HN 0.453 nan 8.210 nan 0.000 0.405 190 H N 0.797 119.911 119.070 0.073 0.000 2.289 190 H HA -0.125 4.428 4.556 -0.004 0.000 0.294 190 H C 2.455 177.842 175.328 0.097 0.000 1.095 190 H CA 1.838 57.927 56.048 0.067 0.000 1.256 190 H CB -0.738 29.046 29.762 0.036 0.000 1.359 190 H HN 0.272 nan 8.280 nan 0.000 0.487 191 S N 0.514 116.344 115.700 0.217 0.000 2.442 191 S HA -0.082 4.386 4.470 -0.005 0.000 0.236 191 S C 2.044 176.730 174.600 0.143 0.000 1.007 191 S CA 0.769 59.064 58.200 0.158 0.000 0.965 191 S CB -0.166 63.114 63.200 0.134 0.000 0.773 191 S HN 0.347 nan 8.310 nan 0.000 0.504 192 M N 0.254 119.954 119.600 0.166 0.000 2.561 192 M HA 0.151 4.628 4.480 -0.005 0.000 0.238 192 M C 1.441 177.935 176.300 0.323 0.000 1.131 192 M CA 0.421 55.853 55.300 0.220 0.000 1.046 192 M CB 0.065 32.774 32.600 0.181 0.000 1.532 192 M HN 0.465 nan 8.290 nan 0.000 0.497 193 G N 0.929 109.858 108.800 0.216 0.000 2.132 193 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.234 193 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.234 193 G C -0.285 174.577 174.900 -0.064 0.000 0.989 193 G CA -0.359 44.778 45.100 0.062 0.000 0.676 193 G HN 0.371 nan 8.290 nan 0.000 0.522 194 F N -0.160 119.796 119.950 0.011 0.000 2.480 194 F HA 0.748 5.272 4.527 -0.005 0.000 0.329 194 F C 0.695 176.503 175.800 0.015 0.000 1.091 194 F CA -1.291 56.706 58.000 -0.006 0.000 0.972 194 F CB 1.546 40.523 39.000 -0.038 0.000 1.150 194 F HN -0.051 nan 8.300 nan 0.000 0.467 195 I N 2.610 123.281 120.570 0.168 0.000 2.382 195 I HA 0.181 4.348 4.170 -0.005 0.000 0.286 195 I C 0.818 177.015 176.117 0.132 0.000 1.002 195 I CA -0.385 60.996 61.300 0.135 0.000 1.135 195 I CB 1.573 39.615 38.000 0.070 0.000 1.288 195 I HN 0.765 nan 8.210 nan 0.000 0.448 196 H N 6.914 125.992 119.070 0.013 0.000 2.270 196 H HA -0.031 4.522 4.556 -0.004 0.000 0.299 196 H C 0.710 176.032 175.328 -0.010 0.000 1.077 196 H CA 2.190 58.242 56.048 0.006 0.000 1.294 196 H CB 0.279 29.985 29.762 -0.094 0.000 1.371 196 H HN 0.558 nan 8.280 nan 0.000 0.491 197 R N -0.750 119.875 120.500 0.207 0.000 3.854 197 R HA -0.169 4.168 4.340 -0.005 0.000 0.430 197 R C -0.862 175.517 176.300 0.132 0.000 1.068 197 R CA 0.845 57.010 56.100 0.109 0.000 1.104 197 R CB -2.191 28.137 30.300 0.047 0.000 1.729 197 R HN 0.543 nan 8.270 nan 0.000 0.533 198 D N 0.004 120.555 120.400 0.252 0.000 3.784 198 D HA 0.160 4.797 4.640 -0.005 0.000 0.261 198 D C -0.445 175.744 176.300 -0.185 0.000 1.391 198 D CA -0.226 53.817 54.000 0.072 0.000 0.797 198 D CB 0.661 41.509 40.800 0.079 0.000 1.391 198 D HN 0.002 nan 8.370 nan 0.000 0.734 199 V N 2.104 121.846 119.914 -0.286 0.000 3.051 199 V HA 0.552 4.669 4.120 -0.005 0.000 0.306 199 V C 0.456 176.249 176.094 -0.502 0.000 1.083 199 V CA 0.284 62.313 62.300 -0.453 0.000 1.104 199 V CB 1.268 32.910 31.823 -0.302 0.000 1.027 199 V HN 0.589 nan 8.190 nan 0.000 0.483 200 K N 2.437 122.483 120.400 -0.589 0.000 3.120 200 K HA 0.142 4.459 4.320 -0.005 0.000 0.337 200 K C -2.944 173.344 176.600 -0.521 0.000 1.147 200 K CA -0.835 55.010 56.287 -0.736 0.000 0.901 200 K CB 0.845 32.777 32.500 -0.947 0.000 1.386 200 K HN 0.261 nan 8.250 nan 0.000 0.391 201 P HA -0.104 nan 4.420 nan 0.000 0.225 201 P C 0.112 177.313 177.300 -0.165 0.000 1.148 201 P CA 1.312 64.276 63.100 -0.227 0.000 0.779 201 P CB 0.034 31.772 31.700 0.064 0.000 0.780 202 D N -0.297 119.998 120.400 -0.175 0.000 2.219 202 D HA -0.092 4.545 4.640 -0.005 0.000 0.205 202 D C 1.376 177.588 176.300 -0.146 0.000 0.970 202 D CA 0.861 54.789 54.000 -0.121 0.000 0.851 202 D CB -0.361 40.368 40.800 -0.119 0.000 0.943 202 D HN 0.103 nan 8.370 nan 0.000 0.488 203 N N -0.346 118.215 118.700 -0.231 0.000 2.270 203 N HA 0.142 4.880 4.740 -0.005 0.000 0.198 203 N C -0.472 174.890 175.510 -0.247 0.000 1.117 203 N CA 0.166 53.067 53.050 -0.249 0.000 0.845 203 N CB 0.385 38.676 38.487 -0.326 0.000 0.980 203 N HN 0.230 nan 8.380 nan 0.000 0.486 204 M N 1.140 120.605 119.600 -0.224 0.000 2.167 204 M HA 0.405 4.882 4.480 -0.005 0.000 0.333 204 M C -0.691 175.539 176.300 -0.116 0.000 1.030 204 M CA -0.119 55.061 55.300 -0.201 0.000 0.963 204 M CB 2.128 34.557 32.600 -0.285 0.000 1.589 204 M HN -0.268 nan 8.290 nan 0.000 0.431 205 L N 3.940 125.122 121.223 -0.070 0.000 2.323 205 L HA 0.715 5.052 4.340 -0.005 0.000 0.265 205 L C -0.959 175.890 176.870 -0.036 0.000 1.012 205 L CA -1.041 53.784 54.840 -0.025 0.000 0.820 205 L CB 2.069 44.146 42.059 0.031 0.000 1.334 205 L HN 0.647 nan 8.230 nan 0.000 0.427 206 L N 1.050 122.240 121.223 -0.056 0.000 2.365 206 L HA 0.386 4.724 4.340 -0.005 0.000 0.273 206 L C -0.725 176.104 176.870 -0.068 0.000 1.000 206 L CA -0.908 53.895 54.840 -0.061 0.000 0.819 206 L CB 2.013 44.001 42.059 -0.120 0.000 1.284 206 L HN 0.611 nan 8.230 nan 0.000 0.418 207 D N 1.216 121.601 120.400 -0.025 0.000 2.478 207 D HA 0.099 4.736 4.640 -0.005 0.000 0.269 207 D C 0.889 177.146 176.300 -0.072 0.000 1.232 207 D CA -0.752 53.221 54.000 -0.045 0.000 1.059 207 D CB 0.566 41.373 40.800 0.011 0.000 1.104 207 D HN 0.541 nan 8.370 nan 0.000 0.566 208 K N -0.994 119.368 120.400 -0.064 0.000 2.293 208 K HA -0.169 4.148 4.320 -0.005 0.000 0.204 208 K C 0.849 177.416 176.600 -0.056 0.000 1.045 208 K CA 1.671 57.921 56.287 -0.061 0.000 0.933 208 K CB -0.482 31.999 32.500 -0.032 0.000 0.736 208 K HN 0.306 nan 8.250 nan 0.000 0.463 209 S N -0.715 114.960 115.700 -0.042 0.000 2.562 209 S HA 0.380 4.847 4.470 -0.005 0.000 0.246 209 S C 0.994 175.457 174.600 -0.228 0.000 1.056 209 S CA -0.374 57.776 58.200 -0.083 0.000 1.042 209 S CB 0.449 63.656 63.200 0.012 0.000 0.822 209 S HN 0.559 nan 8.310 nan 0.000 0.465 210 G N 1.110 109.806 108.800 -0.174 0.000 2.212 210 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.267 210 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.267 210 G C -0.117 174.712 174.900 -0.118 0.000 1.002 210 G CA 0.570 45.556 45.100 -0.190 0.000 0.729 210 G HN 0.765 nan 8.290 nan 0.000 0.517 211 H N -1.044 118.080 119.070 0.091 0.000 2.467 211 H HA 0.581 5.134 4.556 -0.005 0.000 0.331 211 H C 0.650 176.045 175.328 0.111 0.000 1.120 211 H CA -0.494 55.659 56.048 0.175 0.000 1.270 211 H CB 1.649 31.494 29.762 0.139 0.000 1.466 211 H HN 0.390 nan 8.280 nan 0.000 0.504 212 L N 2.636 124.039 121.223 0.300 0.000 2.350 212 L HA 0.440 4.777 4.340 -0.005 0.000 0.275 212 L C -0.940 176.071 176.870 0.235 0.000 1.099 212 L CA -0.407 54.518 54.840 0.141 0.000 0.808 212 L CB 0.577 42.631 42.059 -0.008 0.000 1.149 212 L HN 0.594 nan 8.230 nan 0.000 0.442 213 K N 4.328 124.805 120.400 0.129 0.000 2.409 213 K HA 0.617 4.934 4.320 -0.005 0.000 0.252 213 K C -1.355 175.276 176.600 0.052 0.000 1.036 213 K CA -0.930 55.450 56.287 0.156 0.000 0.871 213 K CB 2.063 34.638 32.500 0.125 0.000 1.374 213 K HN 0.543 nan 8.250 nan 0.000 0.459 214 L N 0.393 121.658 121.223 0.070 0.000 2.352 214 L HA 0.537 4.875 4.340 -0.005 0.000 0.269 214 L C 0.524 177.374 176.870 -0.033 0.000 1.034 214 L CA -0.393 54.405 54.840 -0.070 0.000 0.806 214 L CB 1.543 43.511 42.059 -0.152 0.000 1.244 214 L HN 0.888 nan 8.230 nan 0.000 0.447 215 A N -0.118 122.579 122.820 -0.206 0.000 2.140 215 A HA 0.187 4.505 4.320 -0.005 0.000 0.199 215 A C 0.276 177.779 177.584 -0.135 0.000 1.416 215 A CA 0.038 52.034 52.037 -0.067 0.000 1.018 215 A CB 0.413 19.392 19.000 -0.034 0.000 1.117 215 A HN 0.708 nan 8.150 nan 0.000 0.480 216 D N -1.470 118.697 120.400 -0.388 0.000 2.256 216 D HA 0.609 5.247 4.640 -0.005 0.000 0.246 216 D C -1.112 174.834 176.300 -0.590 0.000 1.042 216 D CA -0.208 53.630 54.000 -0.271 0.000 0.841 216 D CB 1.232 41.932 40.800 -0.166 0.000 1.223 216 D HN 0.179 nan 8.370 nan 0.000 0.470 217 F N -0.299 119.583 119.950 -0.113 0.000 2.899 217 F HA 0.214 4.739 4.527 -0.004 0.000 0.337 217 F C 1.719 177.411 175.800 -0.181 0.000 1.129 217 F CA -0.599 57.234 58.000 -0.278 0.000 1.128 217 F CB 1.021 39.871 39.000 -0.250 0.000 1.154 217 F HN 0.398 nan 8.300 nan 0.000 0.531 218 G N 1.074 109.898 108.800 0.040 0.000 2.990 218 G HA2 0.314 4.271 3.960 -0.005 0.000 0.256 218 G HA3 0.314 4.271 3.960 -0.005 0.000 0.256 218 G C 0.627 175.505 174.900 -0.038 0.000 0.798 218 G CA 1.238 46.375 45.100 0.062 0.000 2.012 218 G HN 0.416 nan 8.290 nan 0.000 0.598 219 T N -3.506 111.044 114.554 -0.008 0.000 3.822 219 T HA -0.090 4.257 4.350 -0.005 0.000 0.318 219 T C 1.149 175.845 174.700 -0.006 0.000 0.894 219 T CA -0.109 61.969 62.100 -0.036 0.000 1.147 219 T CB -0.331 68.483 68.868 -0.091 0.000 1.088 219 T HN 0.290 nan 8.240 nan 0.000 0.529 220 C N 3.035 122.316 119.300 -0.031 0.000 2.494 220 C HA 0.502 4.959 4.460 -0.005 0.000 0.399 220 C C 0.464 175.555 174.990 0.169 0.000 1.388 220 C CA 0.073 59.151 59.018 0.101 0.000 1.657 220 C CB -1.326 26.547 27.740 0.222 0.000 2.585 220 C HN 0.699 nan 8.230 nan 0.000 0.601 221 M N 2.581 122.247 119.600 0.109 0.000 2.446 221 M HA 0.379 4.857 4.480 -0.005 0.000 0.294 221 M C -0.574 175.592 176.300 -0.224 0.000 1.158 221 M CA -0.520 54.762 55.300 -0.031 0.000 0.899 221 M CB 1.345 33.927 32.600 -0.030 0.000 1.687 221 M HN 0.761 nan 8.290 nan 0.000 0.455 222 K N 4.959 125.107 120.400 -0.420 0.000 2.297 222 K HA 0.414 4.731 4.320 -0.005 0.000 0.286 222 K C -0.770 175.664 176.600 -0.277 0.000 1.053 222 K CA -0.403 55.536 56.287 -0.580 0.000 0.940 222 K CB 0.609 32.716 32.500 -0.655 0.000 1.019 222 K HN 0.741 nan 8.250 nan 0.000 0.475 223 M N 3.147 122.623 119.600 -0.206 0.000 2.228 223 M HA 0.160 4.638 4.480 -0.005 0.000 0.351 223 M C 0.067 176.309 176.300 -0.097 0.000 1.233 223 M CA -0.757 54.480 55.300 -0.106 0.000 1.129 223 M CB 0.152 32.721 32.600 -0.051 0.000 1.604 223 M HN 0.537 nan 8.290 nan 0.000 0.457 224 N N 3.444 122.102 118.700 -0.070 0.000 2.235 224 N HA 0.012 4.749 4.740 -0.005 0.000 0.231 224 N C 0.428 175.916 175.510 -0.037 0.000 1.330 224 N CA -0.353 52.663 53.050 -0.055 0.000 0.898 224 N CB 0.206 38.667 38.487 -0.043 0.000 1.151 224 N HN 0.687 nan 8.380 nan 0.000 0.472 225 K N -0.454 119.929 120.400 -0.028 0.000 2.362 225 K HA -0.217 4.100 4.320 -0.005 0.000 0.202 225 K C 0.293 176.890 176.600 -0.005 0.000 1.045 225 K CA 1.431 57.709 56.287 -0.014 0.000 0.936 225 K CB -0.596 31.897 32.500 -0.011 0.000 0.747 225 K HN 0.907 nan 8.250 nan 0.000 0.467 226 E N 0.434 120.629 120.200 -0.008 0.000 2.423 226 E HA 0.177 4.524 4.350 -0.005 0.000 0.198 226 E C 0.393 176.994 176.600 0.002 0.000 1.038 226 E CA 0.125 56.525 56.400 -0.000 0.000 1.011 226 E CB -0.240 29.458 29.700 -0.002 0.000 1.118 226 E HN 0.281 nan 8.360 nan 0.000 0.451 227 G N 1.399 110.200 108.800 0.002 0.000 2.200 227 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.267 227 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.267 227 G C 0.189 175.088 174.900 -0.002 0.000 0.993 227 G CA 1.078 46.182 45.100 0.007 0.000 0.701 227 G HN 0.258 nan 8.290 nan 0.000 0.524 228 M N -0.546 119.047 119.600 -0.012 0.000 2.777 228 M HA 0.756 5.234 4.480 -0.005 0.000 0.307 228 M C 0.407 176.689 176.300 -0.031 0.000 1.228 228 M CA -1.659 53.631 55.300 -0.017 0.000 0.871 228 M CB 1.732 34.324 32.600 -0.013 0.000 1.721 228 M HN 0.538 nan 8.290 nan 0.000 0.487 229 V N -0.113 119.782 119.914 -0.031 0.000 2.823 229 V HA 0.669 4.786 4.120 -0.005 0.000 0.312 229 V C -0.125 175.948 176.094 -0.034 0.000 1.072 229 V CA -0.899 61.377 62.300 -0.039 0.000 0.937 229 V CB 2.362 34.161 31.823 -0.040 0.000 1.013 229 V HN 0.806 nan 8.190 nan 0.000 0.430 230 R N 1.497 121.975 120.500 -0.036 0.000 3.130 230 R HA 0.351 4.689 4.340 -0.005 0.000 0.348 230 R C 0.053 176.336 176.300 -0.029 0.000 1.241 230 R CA -0.117 55.965 56.100 -0.031 0.000 1.141 230 R CB 0.597 30.879 30.300 -0.030 0.000 1.453 230 R HN 0.954 nan 8.270 nan 0.000 0.590 238 P HA -0.092 nan 4.420 nan 0.000 0.213 238 P C 0.669 178.084 177.300 0.192 0.000 1.170 238 P CA 1.561 64.738 63.100 0.128 0.000 0.898 238 P CB 0.015 31.769 31.700 0.090 0.000 0.787 239 D N -2.229 118.327 120.400 0.260 0.000 2.411 239 D HA -0.135 4.502 4.640 -0.005 0.000 0.226 239 D C 1.139 177.536 176.300 0.162 0.000 0.988 239 D CA 0.963 55.106 54.000 0.239 0.000 0.938 239 D CB -0.494 40.465 40.800 0.265 0.000 0.883 239 D HN 0.424 nan 8.370 nan 0.000 0.525 240 Y N -0.911 119.494 120.300 0.175 0.000 2.652 240 Y HA 0.220 4.769 4.550 -0.002 0.000 0.274 240 Y C 0.786 176.866 175.900 0.301 0.000 1.148 240 Y CA -1.060 57.187 58.100 0.244 0.000 1.219 240 Y CB 0.403 38.961 38.460 0.163 0.000 1.337 240 Y HN -0.140 nan 8.280 nan 0.000 0.490 241 I N 2.304 123.045 120.570 0.284 0.000 3.017 241 I HA -0.154 4.014 4.170 -0.005 0.000 0.310 241 I C 0.748 176.765 176.117 -0.166 0.000 1.220 241 I CA 0.038 61.380 61.300 0.070 0.000 1.450 241 I CB 0.383 38.389 38.000 0.010 0.000 1.317 241 I HN 0.206 nan 8.210 nan 0.000 0.570 242 S N 6.899 122.287 115.700 -0.520 0.000 2.693 242 S HA 0.550 5.017 4.470 -0.005 0.000 0.276 242 S C -1.931 172.092 174.600 -0.961 0.000 1.192 242 S CA -0.947 56.395 58.200 -1.430 0.000 0.994 242 S CB 0.981 63.375 63.200 -1.342 0.000 1.012 242 S HN 0.540 nan 8.310 nan 0.000 0.550 243 P HA -0.138 nan 4.420 nan 0.000 0.215 243 P C 1.502 178.540 177.300 -0.437 0.000 1.157 243 P CA 1.249 63.918 63.100 -0.720 0.000 0.863 243 P CB -0.111 31.104 31.700 -0.809 0.000 0.787 244 E N -0.076 119.879 120.200 -0.409 0.000 2.160 244 E HA -0.112 4.235 4.350 -0.005 0.000 0.195 244 E C 1.842 178.333 176.600 -0.183 0.000 0.991 244 E CA 1.296 57.552 56.400 -0.239 0.000 0.810 244 E CB -1.445 28.137 29.700 -0.197 0.000 0.742 244 E HN 0.148 nan 8.360 nan 0.000 0.466 245 V N 0.843 120.629 119.914 -0.214 0.000 3.041 245 V HA -0.137 3.980 4.120 -0.005 0.000 0.260 245 V C 2.116 178.152 176.094 -0.096 0.000 1.105 245 V CA 0.770 62.987 62.300 -0.137 0.000 1.125 245 V CB -0.369 31.373 31.823 -0.134 0.000 0.730 245 V HN 0.095 nan 8.190 nan 0.000 0.479 246 L N -0.047 121.109 121.223 -0.111 0.000 2.127 246 L HA 0.066 4.403 4.340 -0.005 0.000 0.203 246 L C 1.999 178.882 176.870 0.021 0.000 1.080 246 L CA 1.528 56.365 54.840 -0.005 0.000 0.768 246 L CB -0.700 41.370 42.059 0.020 0.000 0.924 246 L HN 0.243 nan 8.230 nan 0.000 0.444 247 K N -0.886 119.492 120.400 -0.036 0.000 2.591 247 K HA 0.009 4.326 4.320 -0.005 0.000 0.197 247 K C 2.051 178.636 176.600 -0.025 0.000 1.026 247 K CA 0.343 56.618 56.287 -0.021 0.000 1.127 247 K CB -0.117 32.354 32.500 -0.048 0.000 0.871 247 K HN 0.132 nan 8.250 nan 0.000 0.507 248 S N 2.416 118.098 115.700 -0.029 0.000 2.369 248 S HA -0.179 4.289 4.470 -0.005 0.000 0.225 248 S C 1.217 175.802 174.600 -0.024 0.000 1.043 248 S CA 1.358 59.539 58.200 -0.032 0.000 1.074 248 S CB -0.073 63.108 63.200 -0.032 0.000 0.962 248 S HN 0.428 nan 8.310 nan 0.000 0.433 249 Q N 1.593 121.382 119.800 -0.018 0.000 2.780 249 Q HA 0.498 4.836 4.340 -0.005 0.000 0.234 249 Q C 0.254 176.246 176.000 -0.014 0.000 1.355 249 Q CA 0.283 56.076 55.803 -0.017 0.000 0.919 249 Q CB -0.911 27.817 28.738 -0.017 0.000 1.645 249 Q HN 0.502 nan 8.270 nan 0.000 0.568 258 E N 0.284 120.469 120.200 -0.025 0.000 2.485 258 E HA -0.021 4.326 4.350 -0.005 0.000 0.213 258 E C 1.452 178.090 176.600 0.062 0.000 0.923 258 E CA 0.682 57.146 56.400 0.107 0.000 1.054 258 E CB 0.190 29.981 29.700 0.152 0.000 1.077 258 E HN 0.451 nan 8.360 nan 0.000 0.509 259 C N 0.958 120.251 119.300 -0.013 0.000 2.432 259 C HA 0.037 4.494 4.460 -0.005 0.000 0.280 259 C C 1.990 176.997 174.990 0.029 0.000 1.353 259 C CA 0.750 59.770 59.018 0.003 0.000 1.766 259 C CB -0.570 27.140 27.740 -0.049 0.000 1.924 259 C HN 0.125 nan 8.230 nan 0.000 0.509 260 D N 0.145 120.474 120.400 -0.118 0.000 2.224 260 D HA -0.044 4.593 4.640 -0.005 0.000 0.205 260 D C 1.842 178.036 176.300 -0.178 0.000 0.965 260 D CA 1.202 55.099 54.000 -0.172 0.000 0.852 260 D CB -0.359 40.288 40.800 -0.255 0.000 0.947 260 D HN 0.811 nan 8.370 nan 0.000 0.494 261 W N 0.744 121.997 121.300 -0.078 0.000 2.418 261 W HA -0.057 4.600 4.660 -0.006 0.000 0.292 261 W C 2.365 178.713 176.519 -0.285 0.000 1.213 261 W CA -0.410 56.714 57.345 -0.368 0.000 1.283 261 W CB -0.664 28.392 29.460 -0.673 0.000 1.119 261 W HN 0.026 nan 8.180 nan 0.000 0.542 262 W N 1.861 123.154 121.300 -0.012 0.000 2.290 262 W HA -0.314 4.337 4.660 -0.014 0.000 0.318 262 W C 1.772 178.361 176.519 0.117 0.000 1.248 262 W CA 2.520 59.901 57.345 0.061 0.000 1.263 262 W CB -1.078 28.397 29.460 0.026 0.000 1.147 262 W HN -0.190 nan 8.180 nan 0.000 0.494 263 S N 0.821 116.736 115.700 0.359 0.000 2.370 263 S HA -0.193 4.275 4.470 -0.005 0.000 0.226 263 S C 1.898 176.654 174.600 0.260 0.000 1.033 263 S CA 1.840 60.237 58.200 0.328 0.000 1.011 263 S CB -0.728 62.641 63.200 0.281 0.000 0.852 263 S HN 0.181 nan 8.310 nan 0.000 0.457 264 V N 1.717 121.770 119.914 0.232 0.000 2.324 264 V HA -0.208 3.909 4.120 -0.005 0.000 0.250 264 V C 2.624 178.977 176.094 0.432 0.000 1.060 264 V CA 1.976 64.500 62.300 0.374 0.000 1.042 264 V CB -1.604 30.465 31.823 0.410 0.000 0.650 264 V HN 0.591 nan 8.190 nan 0.000 0.450 265 G N -0.049 108.974 108.800 0.372 0.000 2.440 265 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.218 265 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.218 265 G C 1.628 176.570 174.900 0.070 0.000 1.154 265 G CA 1.275 46.517 45.100 0.236 0.000 0.767 265 G HN 0.424 nan 8.290 nan 0.000 0.552 266 V N 0.439 120.335 119.914 -0.030 0.000 2.490 266 V HA -0.107 4.010 4.120 -0.005 0.000 0.250 266 V C 2.302 178.479 176.094 0.139 0.000 1.061 266 V CA 1.455 63.700 62.300 -0.093 0.000 1.064 266 V CB -0.631 30.998 31.823 -0.324 0.000 0.670 266 V HN 0.322 nan 8.190 nan 0.000 0.461 267 F N 0.895 120.937 119.950 0.153 0.000 2.031 267 F HA -0.144 4.379 4.527 -0.006 0.000 0.295 267 F C 2.141 178.041 175.800 0.168 0.000 1.133 267 F CA 1.775 59.913 58.000 0.231 0.000 1.188 267 F CB -0.905 38.239 39.000 0.240 0.000 0.974 267 F HN 0.136 nan 8.300 nan 0.000 0.473 268 L N -0.184 121.105 121.223 0.109 0.000 2.043 268 L HA -0.265 4.072 4.340 -0.005 0.000 0.212 268 L C 2.262 179.082 176.870 -0.084 0.000 1.075 268 L CA 2.093 56.875 54.840 -0.096 0.000 0.752 268 L CB -1.428 40.599 42.059 -0.053 0.000 0.891 268 L HN 0.365 nan 8.230 nan 0.000 0.432 269 Y N 0.618 120.845 120.300 -0.121 0.000 2.060 269 Y HA -0.316 4.233 4.550 -0.003 0.000 0.276 269 Y C 2.745 178.575 175.900 -0.117 0.000 1.127 269 Y CA 2.374 60.372 58.100 -0.171 0.000 1.104 269 Y CB -0.510 37.809 38.460 -0.234 0.000 0.983 269 Y HN 0.438 nan 8.280 nan 0.000 0.483 270 E N 0.012 120.300 120.200 0.146 0.000 2.187 270 E HA -0.350 3.997 4.350 -0.005 0.000 0.199 270 E C 2.269 178.870 176.600 0.002 0.000 1.004 270 E CA 1.761 58.218 56.400 0.095 0.000 0.813 270 E CB -0.322 29.502 29.700 0.206 0.000 0.736 270 E HN 0.675 nan 8.360 nan 0.000 0.468 271 M N 0.117 119.695 119.600 -0.038 0.000 2.077 271 M HA -0.159 4.319 4.480 -0.005 0.000 0.261 271 M C 2.000 178.257 176.300 -0.072 0.000 1.070 271 M CA 1.473 56.730 55.300 -0.071 0.000 1.125 271 M CB 0.044 32.483 32.600 -0.268 0.000 1.339 271 M HN 0.171 nan 8.290 nan 0.000 0.409 272 L N -0.809 120.325 121.223 -0.149 0.000 2.049 272 L HA -0.101 4.236 4.340 -0.005 0.000 0.203 272 L C 2.247 179.003 176.870 -0.190 0.000 1.074 272 L CA 0.595 55.346 54.840 -0.149 0.000 0.749 272 L CB -0.913 41.038 42.059 -0.181 0.000 0.907 272 L HN 0.173 nan 8.230 nan 0.000 0.439 273 V N -0.152 119.550 119.914 -0.353 0.000 2.270 273 V HA -0.101 4.016 4.120 -0.005 0.000 0.218 273 V C 1.795 177.777 176.094 -0.186 0.000 0.997 273 V CA 2.060 64.127 62.300 -0.389 0.000 1.019 273 V CB -0.838 30.470 31.823 -0.858 0.000 0.657 273 V HN 0.644 nan 8.190 nan 0.000 0.470 274 G N -1.919 106.800 108.800 -0.136 0.000 3.845 274 G HA2 0.039 3.997 3.960 -0.005 0.000 0.198 274 G HA3 0.039 3.997 3.960 -0.005 0.000 0.198 274 G C -0.437 174.457 174.900 -0.010 0.000 0.890 274 G CA 0.158 45.230 45.100 -0.048 0.000 0.885 274 G HN 0.464 nan 8.290 nan 0.000 0.407 275 D N 0.857 121.261 120.400 0.006 0.000 2.523 275 D HA 0.561 5.198 4.640 -0.005 0.000 0.236 275 D C 0.408 176.820 176.300 0.186 0.000 1.094 275 D CA 0.294 54.328 54.000 0.057 0.000 0.942 275 D CB 1.752 42.521 40.800 -0.052 0.000 1.447 275 D HN 0.243 nan 8.370 nan 0.000 0.479 276 T N -1.294 113.367 114.554 0.179 0.000 2.937 276 T HA 0.160 4.507 4.350 -0.005 0.000 0.316 276 T C -1.810 172.896 174.700 0.010 0.000 1.079 276 T CA -0.887 61.287 62.100 0.122 0.000 1.131 276 T CB 0.712 69.617 68.868 0.061 0.000 1.000 276 T HN 0.136 nan 8.240 nan 0.000 0.549 277 P HA 0.201 nan 4.420 nan 0.000 0.269 277 P C -0.405 176.227 177.300 -1.114 0.000 1.461 277 P CA 0.135 62.544 63.100 -1.151 0.000 0.809 277 P CB -0.646 29.946 31.700 -1.846 0.000 1.503 278 F N -3.392 116.485 119.950 -0.121 0.000 2.916 278 F HA 0.176 4.695 4.527 -0.012 0.000 0.331 278 F C 0.644 176.465 175.800 0.036 0.000 1.268 278 F CA -0.959 57.021 58.000 -0.033 0.000 1.016 278 F CB -0.535 38.457 39.000 -0.013 0.000 1.386 278 F HN -0.219 nan 8.300 nan 0.000 0.503 279 Y N 2.830 123.184 120.300 0.090 0.000 2.861 279 Y HA 0.308 4.854 4.550 -0.006 0.000 0.344 279 Y C 0.079 176.033 175.900 0.090 0.000 1.272 279 Y CA 0.103 58.258 58.100 0.091 0.000 1.502 279 Y CB 0.449 38.950 38.460 0.067 0.000 1.333 279 Y HN 0.177 nan 8.280 nan 0.000 0.634 280 A N 4.878 127.111 122.820 -0.979 0.000 2.520 280 A HA 0.295 4.612 4.320 -0.005 0.000 0.298 280 A C 0.175 177.238 177.584 -0.868 0.000 1.051 280 A CA -0.368 51.300 52.037 -0.616 0.000 0.690 280 A CB 0.919 19.779 19.000 -0.233 0.000 1.281 280 A HN 0.807 nan 8.150 nan 0.000 0.402 281 D N 0.904 121.125 120.400 -0.297 0.000 2.149 281 D HA -0.080 4.558 4.640 -0.005 0.000 0.198 281 D C 0.723 176.967 176.300 -0.094 0.000 0.990 281 D CA 1.918 55.879 54.000 -0.066 0.000 0.839 281 D CB 0.243 41.085 40.800 0.071 0.000 0.948 281 D HN 0.391 nan 8.370 nan 0.000 0.460 282 S N 0.034 115.673 115.700 -0.102 0.000 2.520 282 S HA 0.277 4.745 4.470 -0.005 0.000 0.324 282 S C 1.311 175.858 174.600 -0.088 0.000 1.069 282 S CA -0.699 57.460 58.200 -0.068 0.000 1.121 282 S CB 0.481 63.665 63.200 -0.026 0.000 0.971 282 S HN 0.020 nan 8.310 nan 0.000 0.463 283 L N 4.696 125.864 121.223 -0.092 0.000 2.089 283 L HA -0.193 4.145 4.340 -0.005 0.000 0.213 283 L C 2.360 179.220 176.870 -0.017 0.000 1.079 283 L CA 1.359 56.157 54.840 -0.071 0.000 0.758 283 L CB -1.024 41.014 42.059 -0.036 0.000 0.891 283 L HN 0.577 nan 8.230 nan 0.000 0.433 284 V N 0.618 120.526 119.914 -0.011 0.000 2.257 284 V HA -0.396 3.722 4.120 -0.005 0.000 0.257 284 V C 2.596 178.728 176.094 0.063 0.000 1.077 284 V CA 2.373 64.680 62.300 0.011 0.000 1.063 284 V CB -1.744 30.078 31.823 -0.002 0.000 0.664 284 V HN 0.646 nan 8.190 nan 0.000 0.450 285 G N -0.692 108.131 108.800 0.038 0.000 2.418 285 G HA2 -0.239 3.719 3.960 -0.005 0.000 0.217 285 G HA3 -0.239 3.719 3.960 -0.005 0.000 0.217 285 G C 1.579 176.525 174.900 0.077 0.000 1.158 285 G CA 1.420 46.554 45.100 0.058 0.000 0.771 285 G HN 0.521 nan 8.290 nan 0.000 0.545 286 T N 0.208 114.793 114.554 0.050 0.000 2.802 286 T HA -0.303 4.044 4.350 -0.005 0.000 0.269 286 T C 1.877 176.618 174.700 0.068 0.000 1.062 286 T CA 1.546 63.688 62.100 0.069 0.000 1.133 286 T CB -0.372 68.522 68.868 0.044 0.000 0.852 286 T HN 0.462 nan 8.240 nan 0.000 0.485 287 Y N 2.389 122.672 120.300 -0.028 0.000 2.089 287 Y HA -0.190 4.361 4.550 0.002 0.000 0.282 287 Y C 2.626 178.499 175.900 -0.044 0.000 1.139 287 Y CA 1.614 59.683 58.100 -0.050 0.000 1.123 287 Y CB -0.730 37.705 38.460 -0.042 0.000 0.980 287 Y HN 0.127 nan 8.280 nan 0.000 0.493 288 S N 1.035 116.656 115.700 -0.131 0.000 2.383 288 S HA -0.195 4.272 4.470 -0.005 0.000 0.229 288 S C 1.910 176.450 174.600 -0.100 0.000 1.030 288 S CA 1.233 59.317 58.200 -0.193 0.000 1.002 288 S CB -0.301 62.906 63.200 0.010 0.000 0.829 288 S HN 0.376 nan 8.310 nan 0.000 0.467 289 K N 1.223 121.629 120.400 0.011 0.000 2.001 289 K HA -0.143 4.174 4.320 -0.005 0.000 0.223 289 K C 1.988 178.644 176.600 0.094 0.000 1.055 289 K CA 1.599 57.983 56.287 0.162 0.000 0.965 289 K CB -0.822 31.843 32.500 0.276 0.000 0.730 289 K HN 0.393 nan 8.250 nan 0.000 0.449 290 I N 1.143 121.538 120.570 -0.291 0.000 2.361 290 I HA -0.271 3.896 4.170 -0.005 0.000 0.251 290 I C 2.417 178.362 176.117 -0.286 0.000 1.133 290 I CA 0.879 61.773 61.300 -0.676 0.000 1.413 290 I CB -0.259 37.359 38.000 -0.636 0.000 1.073 290 I HN 0.203 nan 8.210 nan 0.000 0.424 291 M N 0.040 119.482 119.600 -0.263 0.000 2.229 291 M HA -0.125 4.353 4.480 -0.005 0.000 0.264 291 M C 0.824 177.211 176.300 0.145 0.000 1.063 291 M CA 1.533 56.730 55.300 -0.173 0.000 1.114 291 M CB -1.271 31.105 32.600 -0.372 0.000 1.387 291 M HN 0.290 nan 8.290 nan 0.000 0.420 292 N N 0.951 119.721 118.700 0.116 0.000 2.597 292 N HA -0.002 4.735 4.740 -0.005 0.000 0.269 292 N C 1.055 176.690 175.510 0.208 0.000 1.204 292 N CA -0.302 52.820 53.050 0.120 0.000 0.947 292 N CB 0.038 38.565 38.487 0.067 0.000 1.258 292 N HN 0.351 nan 8.380 nan 0.000 0.508 293 H N 0.746 119.932 119.070 0.193 0.000 2.321 293 H HA -0.202 4.366 4.556 0.021 0.000 0.295 293 H C 1.260 176.737 175.328 0.248 0.000 1.102 293 H CA 1.324 57.600 56.048 0.381 0.000 1.266 293 H CB -0.399 29.631 29.762 0.445 0.000 1.363 293 H HN 0.231 nan 8.280 nan 0.000 0.492 294 K N 0.774 120.969 120.400 -0.343 0.000 2.032 294 K HA -0.202 4.116 4.320 -0.005 0.000 0.218 294 K C 2.219 178.792 176.600 -0.046 0.000 1.054 294 K CA 2.171 58.340 56.287 -0.197 0.000 0.941 294 K CB -0.200 32.139 32.500 -0.267 0.000 0.720 294 K HN 0.534 nan 8.250 nan 0.000 0.449 295 N N -0.143 118.540 118.700 -0.029 0.000 2.187 295 N HA -0.101 4.637 4.740 -0.005 0.000 0.190 295 N C 1.854 177.380 175.510 0.026 0.000 1.052 295 N CA 0.626 53.679 53.050 0.004 0.000 0.863 295 N CB -0.240 38.249 38.487 0.003 0.000 1.041 295 N HN 0.026 nan 8.380 nan 0.000 0.447 296 S N 1.172 116.913 115.700 0.069 0.000 2.432 296 S HA -0.213 4.254 4.470 -0.005 0.000 0.243 296 S C 0.865 175.421 174.600 -0.073 0.000 1.069 296 S CA 0.668 58.910 58.200 0.070 0.000 1.047 296 S CB -0.667 62.670 63.200 0.230 0.000 0.854 296 S HN 0.282 nan 8.310 nan 0.000 0.474 297 L N 4.072 125.239 121.223 -0.093 0.000 2.891 297 L HA 0.117 4.454 4.340 -0.005 0.000 0.290 297 L C 0.734 177.485 176.870 -0.197 0.000 1.093 297 L CA 0.676 55.349 54.840 -0.279 0.000 1.108 297 L CB -1.045 40.934 42.059 -0.134 0.000 1.488 297 L HN 0.425 nan 8.230 nan 0.000 0.447 298 T N 1.487 115.879 114.554 -0.268 0.000 2.833 298 T HA 0.580 4.927 4.350 -0.005 0.000 0.292 298 T C -0.215 174.463 174.700 -0.036 0.000 1.031 298 T CA -0.458 61.585 62.100 -0.095 0.000 0.937 298 T CB 0.918 69.744 68.868 -0.070 0.000 1.256 298 T HN 0.393 nan 8.240 nan 0.000 0.551 299 F N 0.671 120.624 119.950 0.006 0.000 2.688 299 F HA 0.399 4.918 4.527 -0.014 0.000 0.332 299 F C -2.398 173.410 175.800 0.013 0.000 1.131 299 F CA -1.437 56.589 58.000 0.043 0.000 1.113 299 F CB 1.189 40.196 39.000 0.012 0.000 1.359 299 F HN 0.672 nan 8.300 nan 0.000 0.551 305 I N -0.149 120.402 120.570 -0.032 0.000 3.830 305 I HA 0.600 4.767 4.170 -0.005 0.000 0.272 305 I C 0.860 176.950 176.117 -0.044 0.000 1.333 305 I CA -0.357 60.926 61.300 -0.029 0.000 1.006 305 I CB 0.132 38.129 38.000 -0.005 0.000 1.472 305 I HN -0.267 nan 8.210 nan 0.000 0.604 306 S N 0.102 115.786 115.700 -0.027 0.000 2.625 306 S HA 0.205 4.672 4.470 -0.005 0.000 0.262 306 S C 0.969 175.541 174.600 -0.048 0.000 1.223 306 S CA -0.368 57.821 58.200 -0.018 0.000 0.993 306 S CB 0.763 63.990 63.200 0.044 0.000 1.051 306 S HN 0.692 nan 8.310 nan 0.000 0.562 307 K N 0.068 120.448 120.400 -0.033 0.000 2.308 307 K HA 0.102 4.420 4.320 -0.005 0.000 0.197 307 K C 1.239 177.819 176.600 -0.033 0.000 1.049 307 K CA 0.374 56.632 56.287 -0.049 0.000 0.991 307 K CB 0.082 32.556 32.500 -0.042 0.000 0.836 307 K HN 0.344 nan 8.250 nan 0.000 0.500 308 E N 0.593 120.800 120.200 0.011 0.000 2.170 308 E HA -0.038 4.310 4.350 -0.005 0.000 0.191 308 E C 1.849 178.407 176.600 -0.070 0.000 0.981 308 E CA 0.830 57.257 56.400 0.044 0.000 0.830 308 E CB -0.048 29.756 29.700 0.174 0.000 0.775 308 E HN 0.337 nan 8.360 nan 0.000 0.470 309 A N 2.376 125.094 122.820 -0.171 0.000 1.851 309 A HA -0.252 4.066 4.320 -0.005 0.000 0.216 309 A C 2.119 179.559 177.584 -0.239 0.000 1.195 309 A CA 1.949 53.709 52.037 -0.460 0.000 0.622 309 A CB -0.482 18.314 19.000 -0.341 0.000 0.831 309 A HN 0.141 nan 8.150 nan 0.000 0.444 310 K N -0.518 119.843 120.400 -0.064 0.000 2.020 310 K HA -0.226 4.092 4.320 -0.005 0.000 0.212 310 K C 1.924 178.509 176.600 -0.024 0.000 1.050 310 K CA 1.813 58.138 56.287 0.063 0.000 0.929 310 K CB -0.424 32.086 32.500 0.015 0.000 0.714 310 K HN 0.472 nan 8.250 nan 0.000 0.443 311 N N 0.901 119.561 118.700 -0.067 0.000 2.132 311 N HA -0.192 4.546 4.740 -0.005 0.000 0.191 311 N C 1.624 177.046 175.510 -0.146 0.000 1.015 311 N CA 1.025 54.028 53.050 -0.079 0.000 0.864 311 N CB -0.104 38.344 38.487 -0.065 0.000 1.006 311 N HN 0.123 nan 8.380 nan 0.000 0.430 312 L N 0.195 121.277 121.223 -0.236 0.000 1.982 312 L HA -0.058 4.279 4.340 -0.005 0.000 0.206 312 L C 1.908 178.513 176.870 -0.441 0.000 1.078 312 L CA 0.971 55.556 54.840 -0.426 0.000 0.749 312 L CB -0.362 41.390 42.059 -0.511 0.000 0.894 312 L HN 0.181 nan 8.230 nan 0.000 0.436 313 I N -0.130 120.261 120.570 -0.299 0.000 2.091 313 I HA -0.426 3.741 4.170 -0.005 0.000 0.240 313 I C 2.052 178.108 176.117 -0.101 0.000 1.046 313 I CA 1.507 62.704 61.300 -0.170 0.000 1.306 313 I CB -0.490 37.458 38.000 -0.088 0.000 1.018 313 I HN 0.448 nan 8.210 nan 0.000 0.404 314 C N 1.159 120.432 119.300 -0.045 0.000 2.460 314 C HA 0.277 4.734 4.460 -0.005 0.000 0.322 314 C C 1.993 176.995 174.990 0.021 0.000 1.333 314 C CA 0.473 59.498 59.018 0.012 0.000 1.631 314 C CB -2.023 25.759 27.740 0.071 0.000 1.672 314 C HN 0.563 nan 8.230 nan 0.000 0.596 315 A N -1.706 121.101 122.820 -0.022 0.000 2.312 315 A HA 0.384 4.702 4.320 -0.005 0.000 0.215 315 A C 1.469 179.186 177.584 0.222 0.000 1.256 315 A CA 0.061 52.119 52.037 0.034 0.000 0.966 315 A CB -0.144 18.814 19.000 -0.070 0.000 1.053 315 A HN 0.492 nan 8.150 nan 0.000 0.510 316 F N -0.460 119.510 119.950 0.033 0.000 2.274 316 F HA 0.097 4.620 4.527 -0.007 0.000 0.288 316 F C 0.920 176.747 175.800 0.044 0.000 1.069 316 F CA 0.140 58.179 58.000 0.065 0.000 1.343 316 F CB 0.212 39.232 39.000 0.032 0.000 1.089 316 F HN 0.052 nan 8.300 nan 0.000 0.517 317 L N 1.600 122.866 121.223 0.071 0.000 2.855 317 L HA 0.008 4.345 4.340 -0.005 0.000 0.257 317 L C 0.831 177.877 176.870 0.294 0.000 1.206 317 L CA 0.487 55.231 54.840 -0.161 0.000 1.042 317 L CB -1.826 40.072 42.059 -0.269 0.000 1.321 317 L HN 0.044 nan 8.230 nan 0.000 0.417 318 T N -5.496 109.286 114.554 0.380 0.000 2.936 318 T HA 0.371 4.719 4.350 -0.005 0.000 0.282 318 T C 0.005 174.968 174.700 0.438 0.000 1.003 318 T CA -1.007 61.330 62.100 0.395 0.000 1.005 318 T CB 1.610 70.638 68.868 0.265 0.000 1.097 318 T HN -0.001 nan 8.240 nan 0.000 0.532 319 D N -0.329 120.303 120.400 0.386 0.000 2.443 319 D HA 0.070 4.708 4.640 -0.005 0.000 0.239 319 D C 1.449 177.845 176.300 0.161 0.000 1.136 319 D CA -0.258 53.893 54.000 0.252 0.000 0.879 319 D CB 0.824 41.792 40.800 0.279 0.000 1.195 319 D HN 0.671 nan 8.370 nan 0.000 0.443 320 R N 2.216 122.757 120.500 0.069 0.000 2.134 320 R HA -0.233 4.105 4.340 -0.005 0.000 0.248 320 R C 1.312 177.662 176.300 0.084 0.000 1.143 320 R CA 1.709 57.849 56.100 0.065 0.000 0.957 320 R CB -0.071 30.223 30.300 -0.010 0.000 0.867 320 R HN 0.555 nan 8.270 nan 0.000 0.441 321 E N -0.126 120.116 120.200 0.069 0.000 2.279 321 E HA -0.178 4.169 4.350 -0.005 0.000 0.205 321 E C 1.031 177.681 176.600 0.083 0.000 1.028 321 E CA 1.262 57.702 56.400 0.067 0.000 0.830 321 E CB -0.326 29.412 29.700 0.062 0.000 0.736 321 E HN 0.280 nan 8.360 nan 0.000 0.478 337 F N 0.721 120.585 119.950 -0.143 0.000 2.307 337 F HA -0.160 4.366 4.527 -0.002 0.000 0.301 337 F C 1.685 177.424 175.800 -0.102 0.000 1.076 337 F CA 1.839 59.736 58.000 -0.172 0.000 1.383 337 F CB -0.172 38.662 39.000 -0.278 0.000 1.055 337 F HN 0.061 nan 8.300 nan 0.000 0.526 338 F N 0.381 120.243 119.950 -0.147 0.000 2.456 338 F HA 0.016 4.542 4.527 -0.002 0.000 0.298 338 F C 1.355 176.878 175.800 -0.460 0.000 1.104 338 F CA -0.060 57.785 58.000 -0.258 0.000 1.435 338 F CB -0.308 38.690 39.000 -0.003 0.000 1.078 338 F HN -0.316 nan 8.300 nan 0.000 0.546 339 K N 2.434 122.729 120.400 -0.175 0.000 2.466 339 K HA -0.077 4.240 4.320 -0.005 0.000 0.278 339 K C -0.513 175.884 176.600 -0.338 0.000 1.048 339 K CA 0.462 56.597 56.287 -0.253 0.000 1.088 339 K CB -0.112 32.293 32.500 -0.159 0.000 0.884 339 K HN 0.432 nan 8.250 nan 0.000 0.478 340 N N 1.180 119.618 118.700 -0.436 0.000 3.339 340 N HA 0.223 4.960 4.740 -0.005 0.000 0.275 340 N C -2.203 173.048 175.510 -0.432 0.000 1.514 340 N CA -0.843 51.942 53.050 -0.441 0.000 0.879 340 N CB 0.930 39.071 38.487 -0.576 0.000 1.557 340 N HN 0.305 nan 8.380 nan 0.000 0.524 341 D N -1.855 118.331 120.400 -0.357 0.000 2.846 341 D HA 0.207 4.844 4.640 -0.005 0.000 0.279 341 D C -0.562 175.622 176.300 -0.193 0.000 1.222 341 D CA -0.492 53.355 54.000 -0.255 0.000 0.769 341 D CB 0.210 40.912 40.800 -0.163 0.000 1.299 341 D HN 0.627 nan 8.370 nan 0.000 0.537 342 Q N -0.154 119.501 119.800 -0.241 0.000 1.891 342 Q HA 0.127 4.465 4.340 -0.005 0.000 0.206 342 Q C -0.238 175.834 176.000 0.120 0.000 0.710 342 Q CA -0.270 55.503 55.803 -0.050 0.000 0.840 342 Q CB 1.256 30.000 28.738 0.009 0.000 1.211 342 Q HN 0.595 nan 8.270 nan 0.000 0.424 343 W N -0.022 121.314 121.300 0.060 0.000 3.005 343 W HA 0.827 5.483 4.660 -0.006 0.000 0.343 343 W C -1.973 174.564 176.519 0.031 0.000 1.243 343 W CA -0.939 56.464 57.345 0.097 0.000 1.186 343 W CB 0.991 30.577 29.460 0.210 0.000 1.453 343 W HN 0.007 nan 8.180 nan 0.000 0.575 344 A N 0.449 123.631 122.820 0.604 0.000 2.486 344 A HA 0.504 4.821 4.320 -0.005 0.000 0.300 344 A C 0.070 178.023 177.584 0.615 0.000 1.048 344 A CA -0.858 51.403 52.037 0.373 0.000 0.696 344 A CB 0.798 19.885 19.000 0.144 0.000 1.278 344 A HN 0.937 nan 8.150 nan 0.000 0.405 345 W N 1.051 122.565 121.300 0.356 0.000 2.289 345 W HA -0.307 4.349 4.660 -0.006 0.000 0.351 345 W C 1.864 178.476 176.519 0.154 0.000 1.450 345 W CA 1.416 58.874 57.345 0.189 0.000 1.372 345 W CB 0.088 29.612 29.460 0.107 0.000 1.074 345 W HN 0.836 nan 8.180 nan 0.000 0.470 346 E N 0.420 120.875 120.200 0.426 0.000 2.705 346 E HA 0.027 4.375 4.350 -0.005 0.000 0.272 346 E C 0.432 177.164 176.600 0.220 0.000 1.528 346 E CA 1.154 57.714 56.400 0.265 0.000 1.750 346 E CB 0.342 30.165 29.700 0.205 0.000 1.439 346 E HN 0.250 nan 8.360 nan 0.000 0.449 347 T N -0.989 113.718 114.554 0.254 0.000 3.415 347 T HA -0.078 4.269 4.350 -0.005 0.000 0.275 347 T C 0.908 175.741 174.700 0.221 0.000 0.864 347 T CA 0.294 62.517 62.100 0.206 0.000 0.796 347 T CB -0.568 68.420 68.868 0.200 0.000 1.240 347 T HN 0.134 nan 8.240 nan 0.000 0.789 348 L N 2.792 124.182 121.223 0.278 0.000 2.113 348 L HA -0.120 4.218 4.340 -0.005 0.000 0.221 348 L C 2.148 179.113 176.870 0.159 0.000 1.084 348 L CA 3.007 57.955 54.840 0.181 0.000 0.787 348 L CB -0.501 41.521 42.059 -0.061 0.000 0.893 348 L HN 0.411 nan 8.230 nan 0.000 0.440 349 R N -0.939 119.588 120.500 0.044 0.000 2.119 349 R HA -0.107 4.230 4.340 -0.005 0.000 0.222 349 R C 1.685 177.856 176.300 -0.214 0.000 1.088 349 R CA 1.539 57.451 56.100 -0.313 0.000 0.984 349 R CB -0.247 29.735 30.300 -0.530 0.000 0.884 349 R HN 0.505 nan 8.270 nan 0.000 0.447 350 D N 0.297 120.695 120.400 -0.003 0.000 2.269 350 D HA -0.090 4.547 4.640 -0.005 0.000 0.208 350 D C 0.986 177.383 176.300 0.161 0.000 0.963 350 D CA 1.332 55.370 54.000 0.065 0.000 0.864 350 D CB -0.003 40.834 40.800 0.061 0.000 0.936 350 D HN 0.394 nan 8.370 nan 0.000 0.505 351 T N -1.600 113.092 114.554 0.229 0.000 2.718 351 T HA 0.104 4.451 4.350 -0.005 0.000 0.377 351 T C 0.512 175.369 174.700 0.261 0.000 1.072 351 T CA -0.709 61.549 62.100 0.262 0.000 1.065 351 T CB 0.374 69.455 68.868 0.355 0.000 1.194 351 T HN -0.182 nan 8.240 nan 0.000 0.517 352 V N 0.880 120.881 119.914 0.145 0.000 2.581 352 V HA 0.652 4.769 4.120 -0.005 0.000 0.303 352 V C 0.734 176.698 176.094 -0.216 0.000 1.041 352 V CA -0.921 61.380 62.300 0.002 0.000 0.907 352 V CB 1.136 32.949 31.823 -0.018 0.000 0.994 352 V HN 1.285 nan 8.190 nan 0.000 0.442 353 A N 6.160 128.735 122.820 -0.408 0.000 2.445 353 A HA 0.445 4.763 4.320 -0.005 0.000 0.242 353 A C -1.198 176.002 177.584 -0.641 0.000 1.075 353 A CA -0.799 50.830 52.037 -0.680 0.000 0.777 353 A CB -0.186 18.485 19.000 -0.549 0.000 1.013 353 A HN 0.745 nan 8.150 nan 0.000 0.493 354 P HA -0.138 nan 4.420 nan 0.000 0.219 354 P C -0.002 176.779 177.300 -0.865 0.000 1.158 354 P CA 1.490 63.874 63.100 -1.194 0.000 0.895 354 P CB -0.059 30.397 31.700 -2.072 0.000 0.792 355 V N -1.826 117.673 119.914 -0.692 0.000 2.789 355 V HA 0.363 4.481 4.120 -0.005 0.000 0.311 355 V C -0.264 175.660 176.094 -0.282 0.000 1.073 355 V CA -0.833 61.210 62.300 -0.428 0.000 0.921 355 V CB 2.868 34.365 31.823 -0.543 0.000 1.009 355 V HN -0.373 nan 8.190 nan 0.000 0.426 356 V N 4.266 124.075 119.914 -0.175 0.000 2.604 356 V HA 0.457 4.574 4.120 -0.005 0.000 0.305 356 V C -2.369 173.666 176.094 -0.098 0.000 1.043 356 V CA -2.055 60.162 62.300 -0.139 0.000 0.888 356 V CB 2.392 34.153 31.823 -0.104 0.000 0.995 356 V HN 0.820 nan 8.190 nan 0.000 0.429 357 P HA 0.033 nan 4.420 nan 0.000 0.256 357 P C -0.609 176.663 177.300 -0.047 0.000 1.189 357 P CA 0.222 63.271 63.100 -0.084 0.000 0.808 357 P CB 0.003 31.648 31.700 -0.091 0.000 0.793 358 D N 3.976 124.358 120.400 -0.029 0.000 2.558 358 D HA 0.121 4.758 4.640 -0.005 0.000 0.221 358 D C -0.360 175.938 176.300 -0.003 0.000 1.143 358 D CA -0.063 53.934 54.000 -0.007 0.000 1.010 358 D CB -0.448 40.359 40.800 0.011 0.000 1.068 358 D HN 0.214 nan 8.370 nan 0.000 0.511 359 L N 1.658 122.879 121.223 -0.003 0.000 2.312 359 L HA 0.242 4.580 4.340 -0.005 0.000 0.281 359 L C 1.883 178.765 176.870 0.020 0.000 1.070 359 L CA -0.601 54.245 54.840 0.011 0.000 0.805 359 L CB 1.580 43.647 42.059 0.014 0.000 1.174 359 L HN 0.262 nan 8.230 nan 0.000 0.434 360 S N 1.267 116.984 115.700 0.029 0.000 2.355 360 S HA -0.063 4.404 4.470 -0.005 0.000 0.222 360 S C 0.915 175.532 174.600 0.028 0.000 1.031 360 S CA 0.780 58.997 58.200 0.028 0.000 0.993 360 S CB -0.065 63.154 63.200 0.033 0.000 0.859 360 S HN 0.833 nan 8.310 nan 0.000 0.453 361 S N 1.257 116.981 115.700 0.039 0.000 3.497 361 S HA 0.319 4.786 4.470 -0.005 0.000 0.319 361 S C -0.010 174.623 174.600 0.055 0.000 1.195 361 S CA 0.074 58.295 58.200 0.036 0.000 1.118 361 S CB 0.135 63.353 63.200 0.030 0.000 1.495 361 S HN 0.321 nan 8.310 nan 0.000 0.655 362 D N 1.219 121.651 120.400 0.052 0.000 2.289 362 D HA 0.018 4.655 4.640 -0.005 0.000 0.207 362 D C 1.392 177.767 176.300 0.125 0.000 0.966 362 D CA 0.845 54.890 54.000 0.075 0.000 0.868 362 D CB -0.502 40.316 40.800 0.029 0.000 0.943 362 D HN 0.743 nan 8.370 nan 0.000 0.514 363 I N -1.835 118.786 120.570 0.085 0.000 3.531 363 I HA 0.336 4.503 4.170 -0.005 0.000 0.341 363 I C -0.610 175.575 176.117 0.114 0.000 1.550 363 I CA -0.683 60.657 61.300 0.066 0.000 1.087 363 I CB -0.024 37.972 38.000 -0.008 0.000 1.408 363 I HN -0.373 nan 8.210 nan 0.000 0.484 364 D N 3.001 123.503 120.400 0.170 0.000 2.416 364 D HA 0.058 4.695 4.640 -0.005 0.000 0.240 364 D C 1.366 177.794 176.300 0.212 0.000 1.250 364 D CA 0.170 54.256 54.000 0.143 0.000 0.967 364 D CB 0.972 41.830 40.800 0.098 0.000 1.059 364 D HN 0.421 nan 8.370 nan 0.000 0.512 365 T N -0.338 114.334 114.554 0.196 0.000 3.439 365 T HA -0.050 4.297 4.350 -0.005 0.000 0.251 365 T C 1.735 176.559 174.700 0.207 0.000 1.108 365 T CA 0.219 62.486 62.100 0.280 0.000 0.982 365 T CB -0.350 68.633 68.868 0.191 0.000 1.024 365 T HN 0.240 nan 8.240 nan 0.000 0.573 366 S N 3.031 118.795 115.700 0.106 0.000 2.348 366 S HA -0.200 4.268 4.470 -0.005 0.000 0.221 366 S C 1.640 176.224 174.600 -0.028 0.000 1.033 366 S CA 1.202 59.425 58.200 0.037 0.000 1.010 366 S CB -0.715 62.494 63.200 0.015 0.000 0.891 366 S HN 0.570 nan 8.310 nan 0.000 0.442 367 N N 1.091 119.679 118.700 -0.187 0.000 2.521 367 N HA 0.254 4.991 4.740 -0.005 0.000 0.188 367 N C -0.737 174.536 175.510 -0.396 0.000 1.146 367 N CA 0.291 53.141 53.050 -0.333 0.000 0.893 367 N CB -0.310 37.877 38.487 -0.500 0.000 0.975 367 N HN 0.484 nan 8.380 nan 0.000 0.451 368 F N 0.635 120.622 119.950 0.060 0.000 2.482 368 F HA 0.264 4.788 4.527 -0.005 0.000 0.331 368 F C 0.074 175.902 175.800 0.046 0.000 1.115 368 F CA -1.374 56.659 58.000 0.055 0.000 0.955 368 F CB 1.243 40.288 39.000 0.074 0.000 1.136 368 F HN -0.104 nan 8.300 nan 0.000 0.452 369 D N 4.035 124.572 120.400 0.227 0.000 2.385 369 D HA -0.014 4.623 4.640 -0.005 0.000 0.260 369 D C -0.367 176.001 176.300 0.112 0.000 1.326 369 D CA 0.195 54.276 54.000 0.134 0.000 1.023 369 D CB 0.181 41.042 40.800 0.102 0.000 1.083 369 D HN 0.421 nan 8.370 nan 0.000 0.517 370 D N 1.633 122.094 120.400 0.101 0.000 2.478 370 D HA 0.113 4.750 4.640 -0.005 0.000 0.234 370 D C 0.353 176.679 176.300 0.043 0.000 1.154 370 D CA 0.095 54.138 54.000 0.071 0.000 0.874 370 D CB 1.056 41.895 40.800 0.064 0.000 1.198 370 D HN 0.185 nan 8.370 nan 0.000 0.455 371 L N 0.454 121.691 121.223 0.024 0.000 2.389 371 L HA 0.220 4.557 4.340 -0.005 0.000 0.249 371 L C 0.576 177.447 176.870 0.001 0.000 1.083 371 L CA -0.566 54.280 54.840 0.010 0.000 0.876 371 L CB 1.613 43.674 42.059 0.003 0.000 1.489 371 L HN 0.376 nan 8.230 nan 0.000 0.412 372 E N 0.204 120.401 120.200 -0.004 0.000 2.481 372 E HA 0.060 4.408 4.350 -0.005 0.000 0.195 372 E C -0.480 176.114 176.600 -0.010 0.000 1.047 372 E CA 0.740 57.137 56.400 -0.005 0.000 0.867 372 E CB -0.414 29.283 29.700 -0.005 0.000 0.858 372 E HN 0.537 nan 8.360 nan 0.000 0.513 373 E N 0.698 120.887 120.200 -0.018 0.000 3.301 373 E HA -0.245 4.102 4.350 -0.005 0.000 0.171 373 E C -1.185 175.401 176.600 -0.022 0.000 2.011 373 E CA 0.610 56.995 56.400 -0.025 0.000 0.763 373 E CB -1.311 28.377 29.700 -0.021 0.000 1.050 373 E HN 0.208 nan 8.360 nan 0.000 0.342 374 D N 2.835 123.217 120.400 -0.029 0.000 2.302 374 D HA 0.116 4.753 4.640 -0.005 0.000 0.248 374 D C 0.192 176.477 176.300 -0.024 0.000 1.094 374 D CA -0.416 53.569 54.000 -0.026 0.000 0.897 374 D CB 0.824 41.605 40.800 -0.031 0.000 1.200 374 D HN 0.331 nan 8.370 nan 0.000 0.429 375 K N 0.519 120.910 120.400 -0.014 0.000 2.489 375 K HA 0.049 4.366 4.320 -0.005 0.000 0.278 375 K C 0.910 177.510 176.600 -0.001 0.000 1.000 375 K CA -0.018 56.267 56.287 -0.004 0.000 1.012 375 K CB 0.513 33.014 32.500 0.001 0.000 0.903 375 K HN 0.429 nan 8.250 nan 0.000 0.485 376 G N 3.373 112.186 108.800 0.022 0.000 3.325 376 G HA2 -0.088 3.869 3.960 -0.005 0.000 0.242 376 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.242 376 G C 0.157 175.099 174.900 0.070 0.000 1.120 376 G CA -0.139 45.002 45.100 0.070 0.000 1.778 376 G HN 0.689 nan 8.290 nan 0.000 0.610 377 E N -0.074 120.129 120.200 0.005 0.000 2.445 377 E HA 0.091 4.439 4.350 -0.005 0.000 0.189 377 E C 0.828 177.376 176.600 -0.087 0.000 1.069 377 E CA -0.377 56.004 56.400 -0.031 0.000 0.871 377 E CB 0.527 30.209 29.700 -0.031 0.000 0.991 377 E HN 0.364 nan 8.360 nan 0.000 0.481 378 E N 2.077 122.220 120.200 -0.096 0.000 2.494 378 E HA -0.096 4.251 4.350 -0.005 0.000 0.262 378 E C -0.278 176.129 176.600 -0.322 0.000 1.294 378 E CA 0.173 56.468 56.400 -0.176 0.000 1.062 378 E CB 0.374 29.982 29.700 -0.154 0.000 0.982 378 E HN 0.054 nan 8.360 nan 0.000 0.495 379 E N 0.309 120.215 120.200 -0.490 0.000 2.900 379 E HA -0.054 4.293 4.350 -0.005 0.000 0.259 379 E C -0.449 175.505 176.600 -1.078 0.000 0.918 379 E CA 0.751 56.640 56.400 -0.852 0.000 0.960 379 E CB -0.157 28.784 29.700 -1.264 0.000 0.908 379 E HN 0.416 nan 8.360 nan 0.000 0.511 380 T N 0.801 114.986 114.554 -0.615 0.000 2.859 380 T HA 0.389 4.736 4.350 -0.005 0.000 0.281 380 T C 0.052 174.819 174.700 0.112 0.000 1.005 380 T CA -0.817 61.123 62.100 -0.267 0.000 1.025 380 T CB 0.576 69.377 68.868 -0.111 0.000 0.977 380 T HN 0.230 nan 8.240 nan 0.000 0.458 381 F N 3.446 123.632 119.950 0.394 0.000 2.628 381 F HA 0.255 4.779 4.527 -0.005 0.000 0.362 381 F C -1.013 174.853 175.800 0.111 0.000 1.148 381 F CA -1.202 56.996 58.000 0.329 0.000 1.352 381 F CB 0.604 39.661 39.000 0.095 0.000 1.081 381 F HN 0.479 nan 8.300 nan 0.000 0.605 382 P HA 0.218 nan 4.420 nan 0.000 0.282 382 P C -0.597 176.675 177.300 -0.047 0.000 1.249 382 P CA -0.231 62.938 63.100 0.115 0.000 0.806 382 P CB 0.945 32.715 31.700 0.116 0.000 0.984 383 I N 4.048 124.539 120.570 -0.132 0.000 2.517 383 I HA 0.083 4.251 4.170 -0.005 0.000 0.285 383 I C -1.765 174.264 176.117 -0.146 0.000 1.106 383 I CA -1.491 59.630 61.300 -0.298 0.000 1.402 383 I CB -0.026 37.823 38.000 -0.252 0.000 1.399 383 I HN 0.177 nan 8.210 nan 0.000 0.535 384 P HA 0.194 nan 4.420 nan 0.000 0.275 384 P C -0.304 177.057 177.300 0.102 0.000 1.228 384 P CA -0.417 62.719 63.100 0.059 0.000 0.786 384 P CB 0.662 32.470 31.700 0.180 0.000 0.927 385 K N 0.871 121.313 120.400 0.070 0.000 2.397 385 K HA 0.547 4.864 4.320 -0.005 0.000 0.202 385 K C 0.194 176.841 176.600 0.079 0.000 1.022 385 K CA -0.081 56.247 56.287 0.070 0.000 1.141 385 K CB 0.425 32.951 32.500 0.044 0.000 0.857 385 K HN 0.542 nan 8.250 nan 0.000 0.514 386 A N 0.408 123.287 122.820 0.098 0.000 2.438 386 A HA 0.357 4.675 4.320 -0.005 0.000 0.301 386 A C -2.011 175.659 177.584 0.144 0.000 1.101 386 A CA -0.907 51.196 52.037 0.110 0.000 0.621 386 A CB 0.153 19.204 19.000 0.085 0.000 1.350 386 A HN 0.176 nan 8.150 nan 0.000 0.496 387 F N 1.172 121.116 119.950 -0.010 0.000 2.438 387 F HA 0.451 4.975 4.527 -0.005 0.000 0.356 387 F C 1.154 176.930 175.800 -0.040 0.000 1.099 387 F CA 0.728 58.706 58.000 -0.036 0.000 1.185 387 F CB 1.445 40.404 39.000 -0.068 0.000 1.115 387 F HN 0.580 nan 8.300 nan 0.000 0.526 388 V N 2.574 122.206 119.914 -0.469 0.000 3.359 388 V HA 0.415 4.533 4.120 -0.005 0.000 0.245 388 V C 1.126 176.898 176.094 -0.536 0.000 1.247 388 V CA 0.306 62.412 62.300 -0.324 0.000 1.145 388 V CB -0.410 31.265 31.823 -0.248 0.000 0.906 388 V HN 1.352 nan 8.190 nan 0.000 0.464 389 G N 2.440 110.617 108.800 -1.037 0.000 2.324 389 G HA2 -0.263 3.695 3.960 -0.005 0.000 0.292 389 G HA3 -0.263 3.695 3.960 -0.005 0.000 0.292 389 G C 0.330 174.975 174.900 -0.426 0.000 1.079 389 G CA 0.567 45.203 45.100 -0.774 0.000 1.026 389 G HN 0.415 nan 8.290 nan 0.000 0.506 390 N N -0.363 118.057 118.700 -0.466 0.000 2.381 390 N HA -0.052 4.685 4.740 -0.005 0.000 0.182 390 N C 2.109 177.401 175.510 -0.364 0.000 1.025 390 N CA 1.006 53.763 53.050 -0.489 0.000 0.888 390 N CB 0.036 38.001 38.487 -0.870 0.000 0.965 390 N HN 0.587 nan 8.380 nan 0.000 0.438 391 Q N 0.131 119.784 119.800 -0.244 0.000 2.444 391 Q HA 0.138 4.476 4.340 -0.005 0.000 0.206 391 Q C 1.883 177.821 176.000 -0.104 0.000 0.948 391 Q CA 0.009 55.757 55.803 -0.092 0.000 0.946 391 Q CB 0.172 28.915 28.738 0.008 0.000 1.027 391 Q HN 0.434 nan 8.270 nan 0.000 0.513 392 L N 1.327 122.443 121.223 -0.179 0.000 2.156 392 L HA -0.083 4.254 4.340 -0.005 0.000 0.208 392 L C -0.502 176.305 176.870 -0.104 0.000 1.095 392 L CA 0.966 55.750 54.840 -0.092 0.000 0.770 392 L CB -0.930 41.089 42.059 -0.068 0.000 0.914 392 L HN 0.141 nan 8.230 nan 0.000 0.439 393 P HA -0.092 nan 4.420 nan 0.000 0.240 393 P C 1.080 178.436 177.300 0.093 0.000 1.190 393 P CA 1.035 64.018 63.100 -0.196 0.000 0.781 393 P CB 0.108 31.543 31.700 -0.442 0.000 0.931 394 F N -0.286 119.779 119.950 0.193 0.000 2.693 394 F HA 0.115 4.639 4.527 -0.005 0.000 0.303 394 F C 0.923 176.880 175.800 0.261 0.000 1.097 394 F CA -0.662 57.426 58.000 0.147 0.000 1.330 394 F CB 0.267 39.208 39.000 -0.098 0.000 1.067 394 F HN -0.373 nan 8.300 nan 0.000 0.565 395 V N 1.240 121.395 119.914 0.402 0.000 2.470 395 V HA 0.369 4.486 4.120 -0.005 0.000 0.276 395 V C 1.000 177.357 176.094 0.438 0.000 1.040 395 V CA 0.857 63.354 62.300 0.327 0.000 1.008 395 V CB 0.330 32.268 31.823 0.191 0.000 0.990 395 V HN 0.625 nan 8.190 nan 0.000 0.477 396 G N 4.219 113.275 108.800 0.427 0.000 2.231 396 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.206 396 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.206 396 G C 0.563 175.826 174.900 0.605 0.000 0.996 396 G CA 0.308 45.666 45.100 0.430 0.000 0.645 396 G HN 0.617 nan 8.290 nan 0.000 0.498 397 F N 2.831 123.060 119.950 0.464 0.000 2.069 397 F HA 0.109 4.633 4.527 -0.005 0.000 0.298 397 F C 1.816 177.701 175.800 0.142 0.000 1.113 397 F CA 2.177 60.294 58.000 0.195 0.000 1.214 397 F CB -0.772 38.153 39.000 -0.125 0.000 0.978 397 F HN 0.092 nan 8.300 nan 0.000 0.474 398 T N 1.791 116.436 114.554 0.151 0.000 2.718 398 T HA -0.192 4.155 4.350 -0.005 0.000 0.265 398 T C -1.040 173.632 174.700 -0.046 0.000 1.014 398 T CA 0.855 62.941 62.100 -0.023 0.000 1.172 398 T CB -0.897 67.945 68.868 -0.043 0.000 1.007 398 T HN 0.303 nan 8.240 nan 0.000 0.500 399 Y N 5.189 125.331 120.300 -0.262 0.000 2.400 399 Y HA 0.413 4.960 4.550 -0.004 0.000 0.335 399 Y C -1.769 174.149 175.900 0.030 0.000 1.066 399 Y CA -1.656 56.370 58.100 -0.124 0.000 1.285 399 Y CB 0.381 38.763 38.460 -0.129 0.000 1.103 399 Y HN 0.520 nan 8.280 nan 0.000 0.490 400 Y N 3.312 123.470 120.300 -0.238 0.000 2.327 400 Y HA 0.593 5.140 4.550 -0.005 0.000 0.336 400 Y C 0.336 175.967 175.900 -0.448 0.000 1.035 400 Y CA -1.018 56.941 58.100 -0.235 0.000 1.165 400 Y CB 1.871 40.255 38.460 -0.126 0.000 1.181 400 Y HN 0.529 nan 8.280 nan 0.000 0.494 401 S N 3.359 118.966 115.700 -0.155 0.000 2.392 401 S HA 0.335 4.802 4.470 -0.005 0.000 0.246 401 S C -1.384 173.273 174.600 0.096 0.000 0.999 401 S CA -0.648 57.488 58.200 -0.106 0.000 1.059 401 S CB 0.069 63.106 63.200 -0.271 0.000 1.194 401 S HN 0.768 nan 8.310 nan 0.000 0.421 402 N N 0.000 118.783 118.700 0.138 0.000 1.763 402 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 402 N CA 0.000 53.121 53.050 0.119 0.000 0.885 402 N CB 0.000 38.532 38.487 0.074 0.000 1.341 402 N HN 0.000 nan 8.380 nan 0.000 0.667