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 2e0k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNNQGSIISV SLGPGDPGLI TVKALSQLRE ADVIYYPGTV SASGAVTSVA DATA SEQUENCE LDILKEFDLD PSKLRGMLVP MSRSRXXXXA SYAANYASMA EEVQAGRRVA DATA SEQUENCE VVSVGDGGFY STASAIIERA RRDGLDCSMT PGIPAFIAAG SAAGMPLALQ DATA SEQUENCE SDSVLVLAQI DEIGELERAL VTHSTVVVMK LSTVRDELVS FLERYAKPFL DATA SEQUENCE YAEKVGMAGE FITMEVDALR SRAIPYFSLL VCSPHCRQST LSPFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 1.462 120.164 118.700 0.004 0.000 2.011 2 N HA 0.042 4.782 4.740 -0.000 0.000 0.228 2 N C 0.462 175.975 175.510 0.005 0.000 1.378 2 N CA 0.340 53.392 53.050 0.005 0.000 0.852 2 N CB -0.040 38.449 38.487 0.003 0.000 1.111 2 N HN 0.694 nan 8.380 nan 0.000 0.497 3 N N 0.362 119.065 118.700 0.005 0.000 2.659 3 N HA -0.210 4.530 4.740 -0.000 0.000 0.194 3 N C 0.432 175.946 175.510 0.008 0.000 1.140 3 N CA 0.940 53.994 53.050 0.006 0.000 0.936 3 N CB 0.091 38.581 38.487 0.005 0.000 0.970 3 N HN 0.522 nan 8.380 nan 0.000 0.449 4 Q N 0.224 120.029 119.800 0.008 0.000 2.985 4 Q HA 0.489 4.829 4.340 -0.000 0.000 0.318 4 Q C 0.212 176.220 176.000 0.012 0.000 1.148 4 Q CA 0.757 56.567 55.803 0.011 0.000 0.375 4 Q CB -0.316 28.428 28.738 0.011 0.000 5.543 4 Q HN 0.370 nan 8.270 nan 0.000 0.322 5 G N 0.610 109.419 108.800 0.015 0.000 2.846 5 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.254 5 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.254 5 G C -0.433 174.480 174.900 0.021 0.000 1.017 5 G CA 0.095 45.205 45.100 0.016 0.000 1.188 5 G HN 0.526 nan 8.290 nan 0.000 0.518 6 S N 0.838 116.555 115.700 0.028 0.000 2.677 6 S HA 0.880 5.350 4.470 -0.000 0.000 0.304 6 S C -0.123 174.503 174.600 0.043 0.000 1.108 6 S CA -0.730 57.490 58.200 0.033 0.000 0.944 6 S CB 3.083 66.301 63.200 0.029 0.000 1.127 6 S HN 1.679 nan 8.310 nan 0.000 0.511 7 I N 0.846 121.445 120.570 0.049 0.000 2.582 7 I HA 0.585 4.755 4.170 -0.000 0.000 0.292 7 I C -1.961 174.188 176.117 0.053 0.000 1.066 7 I CA -1.201 60.135 61.300 0.059 0.000 1.053 7 I CB 1.312 39.355 38.000 0.072 0.000 1.241 7 I HN 0.591 nan 8.210 nan 0.000 0.421 8 I N 5.644 126.249 120.570 0.058 0.000 2.545 8 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 8 I C -0.052 176.102 176.117 0.061 0.000 1.040 8 I CA -0.586 60.744 61.300 0.051 0.000 1.068 8 I CB 1.740 39.767 38.000 0.044 0.000 1.251 8 I HN 0.499 nan 8.210 nan 0.000 0.424 9 S N 5.369 121.102 115.700 0.054 0.000 2.416 9 S HA 0.501 4.971 4.470 -0.000 0.000 0.287 9 S C -0.502 174.136 174.600 0.064 0.000 1.139 9 S CA -0.360 57.879 58.200 0.064 0.000 1.058 9 S CB 0.095 63.328 63.200 0.055 0.000 0.967 9 S HN 0.325 nan 8.310 nan 0.000 0.495 10 V N 5.894 125.854 119.914 0.076 0.000 2.328 10 V HA 0.346 4.465 4.120 -0.000 0.000 0.278 10 V C 0.229 176.372 176.094 0.082 0.000 1.021 10 V CA -0.728 61.611 62.300 0.065 0.000 0.838 10 V CB 1.285 33.142 31.823 0.057 0.000 0.999 10 V HN 0.903 nan 8.190 nan 0.000 0.447 11 S N 5.343 121.088 115.700 0.074 0.000 2.549 11 S HA 0.339 4.809 4.470 -0.000 0.000 0.279 11 S C 1.081 175.736 174.600 0.091 0.000 1.321 11 S CA -0.480 57.775 58.200 0.092 0.000 1.054 11 S CB 0.968 64.217 63.200 0.081 0.000 0.899 11 S HN 0.606 nan 8.310 nan 0.000 0.497 12 L N 2.373 123.668 121.223 0.122 0.000 2.558 12 L HA 0.224 4.563 4.340 -0.000 0.000 0.225 12 L C 1.436 178.389 176.870 0.139 0.000 1.128 12 L CA 0.233 55.164 54.840 0.151 0.000 0.868 12 L CB -1.198 40.966 42.059 0.175 0.000 1.006 12 L HN 0.999 nan 8.230 nan 0.000 0.454 13 G N 1.193 110.055 108.800 0.104 0.000 2.804 13 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.230 13 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.230 13 G C -2.032 172.924 174.900 0.093 0.000 1.386 13 G CA -0.168 44.983 45.100 0.085 0.000 0.875 13 G HN 0.114 nan 8.290 nan 0.000 0.557 14 P HA 0.161 nan 4.420 nan 0.000 0.236 14 P C 1.274 178.610 177.300 0.062 0.000 1.177 14 P CA 2.409 65.559 63.100 0.084 0.000 0.773 14 P CB 0.391 32.122 31.700 0.052 0.000 0.878 15 G N -0.777 108.043 108.800 0.033 0.000 3.967 15 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.210 15 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.210 15 G C -0.459 174.427 174.900 -0.024 0.000 1.127 15 G CA -0.209 44.886 45.100 -0.009 0.000 0.887 15 G HN 0.320 nan 8.290 nan 0.000 0.367 16 D N 3.042 123.441 120.400 -0.002 0.000 2.401 16 D HA 0.316 4.956 4.640 -0.000 0.000 0.254 16 D C -0.449 175.862 176.300 0.019 0.000 1.192 16 D CA -1.516 52.481 54.000 -0.004 0.000 0.885 16 D CB 1.925 42.730 40.800 0.008 0.000 1.147 16 D HN 0.183 nan 8.370 nan 0.000 0.478 17 P HA -0.048 nan 4.420 nan 0.000 0.226 17 P C 1.209 178.642 177.300 0.223 0.000 1.153 17 P CA 0.542 63.684 63.100 0.070 0.000 0.777 17 P CB 0.168 31.752 31.700 -0.193 0.000 0.794 18 G N 0.263 109.128 108.800 0.108 0.000 2.559 18 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 18 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 18 G C 1.347 176.290 174.900 0.071 0.000 1.126 18 G CA 0.089 45.241 45.100 0.088 0.000 0.778 18 G HN 0.272 nan 8.290 nan 0.000 0.543 19 L N 0.450 121.718 121.223 0.074 0.000 2.653 19 L HA 0.348 4.688 4.340 -0.000 0.000 0.231 19 L C 0.361 177.269 176.870 0.063 0.000 1.153 19 L CA -0.703 54.166 54.840 0.049 0.000 0.933 19 L CB 0.027 42.103 42.059 0.028 0.000 1.175 19 L HN 0.066 nan 8.230 nan 0.000 0.473 20 I N 1.032 121.663 120.570 0.102 0.000 2.638 20 I HA 0.052 4.222 4.170 -0.000 0.000 0.286 20 I C 1.027 177.147 176.117 0.005 0.000 1.088 20 I CA -0.165 61.175 61.300 0.066 0.000 1.397 20 I CB 1.319 39.364 38.000 0.074 0.000 1.414 20 I HN 0.115 nan 8.210 nan 0.000 0.566 21 T N 3.837 118.381 114.554 -0.016 0.000 2.899 21 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 21 T C 1.405 176.073 174.700 -0.053 0.000 1.033 21 T CA -0.692 61.391 62.100 -0.027 0.000 1.084 21 T CB 0.869 69.724 68.868 -0.022 0.000 0.979 21 T HN 0.362 nan 8.240 nan 0.000 0.532 22 V N 1.831 121.719 119.914 -0.044 0.000 2.332 22 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 22 V C 2.808 178.865 176.094 -0.061 0.000 1.055 22 V CA 2.385 64.653 62.300 -0.053 0.000 1.038 22 V CB -0.881 30.921 31.823 -0.035 0.000 0.651 22 V HN 1.054 nan 8.190 nan 0.000 0.450 23 K N 0.219 120.591 120.400 -0.046 0.000 2.057 23 K HA -0.124 4.195 4.320 -0.000 0.000 0.206 23 K C 2.151 178.720 176.600 -0.052 0.000 1.050 23 K CA 1.507 57.770 56.287 -0.040 0.000 0.935 23 K CB -0.337 32.148 32.500 -0.025 0.000 0.715 23 K HN 0.400 nan 8.250 nan 0.000 0.439 24 A N 1.284 124.070 122.820 -0.057 0.000 1.898 24 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 24 A C 2.057 179.567 177.584 -0.123 0.000 1.181 24 A CA 1.272 53.273 52.037 -0.061 0.000 0.620 24 A CB -0.643 18.331 19.000 -0.043 0.000 0.819 24 A HN 0.402 nan 8.150 nan 0.000 0.442 25 L N -0.060 121.048 121.223 -0.191 0.000 2.012 25 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 25 L C 2.534 179.286 176.870 -0.196 0.000 1.073 25 L CA 2.652 57.303 54.840 -0.315 0.000 0.748 25 L CB -0.944 40.896 42.059 -0.366 0.000 0.891 25 L HN 0.334 nan 8.230 nan 0.000 0.431 26 S N -1.122 114.504 115.700 -0.124 0.000 2.374 26 S HA -0.293 4.177 4.470 -0.000 0.000 0.227 26 S C 1.969 176.534 174.600 -0.058 0.000 1.037 26 S CA 1.853 60.007 58.200 -0.077 0.000 1.024 26 S CB -0.257 62.911 63.200 -0.053 0.000 0.861 26 S HN 0.704 nan 8.310 nan 0.000 0.456 27 Q N 0.091 119.860 119.800 -0.052 0.000 2.084 27 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 27 Q C 2.312 178.299 176.000 -0.022 0.000 0.978 27 Q CA 1.489 57.276 55.803 -0.026 0.000 0.844 27 Q CB -0.288 28.442 28.738 -0.014 0.000 0.898 27 Q HN 0.532 nan 8.270 nan 0.000 0.426 28 L N 0.128 121.321 121.223 -0.049 0.000 2.083 28 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 28 L C 2.417 179.272 176.870 -0.024 0.000 1.083 28 L CA 1.160 55.981 54.840 -0.031 0.000 0.752 28 L CB -0.350 41.666 42.059 -0.072 0.000 0.899 28 L HN 0.162 nan 8.230 nan 0.000 0.433 29 R N 0.015 120.486 120.500 -0.048 0.000 2.115 29 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 29 R C 1.972 178.264 176.300 -0.012 0.000 1.100 29 R CA 0.982 57.064 56.100 -0.029 0.000 0.980 29 R CB -0.129 30.146 30.300 -0.042 0.000 0.875 29 R HN 0.489 nan 8.270 nan 0.000 0.445 30 E N 0.698 120.891 120.200 -0.012 0.000 2.299 30 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 30 E C 0.317 176.923 176.600 0.009 0.000 0.998 30 E CA 0.051 56.450 56.400 -0.002 0.000 0.851 30 E CB 0.220 29.918 29.700 -0.003 0.000 0.795 30 E HN 0.212 nan 8.360 nan 0.000 0.492 31 A N 1.742 124.572 122.820 0.016 0.000 2.462 31 A HA -0.022 4.298 4.320 -0.000 0.000 0.243 31 A C 0.510 178.112 177.584 0.030 0.000 1.076 31 A CA -0.182 51.874 52.037 0.032 0.000 0.773 31 A CB 0.357 19.385 19.000 0.047 0.000 1.010 31 A HN -0.036 nan 8.150 nan 0.000 0.493 32 D N 0.182 120.604 120.400 0.036 0.000 2.234 32 D HA 0.107 4.747 4.640 -0.000 0.000 0.205 32 D C 0.075 176.392 176.300 0.028 0.000 0.962 32 D CA 1.346 55.363 54.000 0.029 0.000 0.855 32 D CB 0.251 41.069 40.800 0.031 0.000 0.951 32 D HN 0.226 nan 8.370 nan 0.000 0.500 33 V N 0.783 120.726 119.914 0.048 0.000 2.932 33 V HA 0.373 4.493 4.120 -0.000 0.000 0.307 33 V C -0.815 175.317 176.094 0.063 0.000 1.147 33 V CA -0.736 61.580 62.300 0.027 0.000 0.951 33 V CB 3.063 34.925 31.823 0.065 0.000 1.031 33 V HN -0.157 nan 8.190 nan 0.000 0.426 34 I N 3.917 124.482 120.570 -0.008 0.000 2.476 34 I HA 0.432 4.602 4.170 -0.000 0.000 0.281 34 I C -1.351 174.777 176.117 0.018 0.000 1.040 34 I CA -0.385 60.963 61.300 0.081 0.000 1.094 34 I CB 1.525 39.587 38.000 0.103 0.000 1.219 34 I HN 0.511 nan 8.210 nan 0.000 0.450 35 Y N 6.217 126.565 120.300 0.080 0.000 2.313 35 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 35 Y C -0.172 175.770 175.900 0.070 0.000 1.071 35 Y CA -0.435 57.672 58.100 0.012 0.000 1.169 35 Y CB 0.971 39.424 38.460 -0.011 0.000 1.192 35 Y HN 0.451 nan 8.280 nan 0.000 0.487 36 Y N 2.975 123.352 120.300 0.129 0.000 2.499 36 Y HA 0.799 5.350 4.550 0.001 0.000 0.347 36 Y C -3.293 172.657 175.900 0.083 0.000 0.987 36 Y CA -3.818 54.339 58.100 0.094 0.000 1.044 36 Y CB 1.378 39.865 38.460 0.045 0.000 1.245 36 Y HN 0.259 nan 8.280 nan 0.000 0.461 37 P HA 0.647 nan 4.420 nan 0.000 0.282 37 P C -0.635 176.769 177.300 0.173 0.000 1.259 37 P CA -0.241 62.934 63.100 0.125 0.000 0.826 37 P CB 2.223 34.006 31.700 0.138 0.000 1.064 38 G N -0.347 108.504 108.800 0.084 0.000 2.547 38 G HA2 0.595 4.554 3.960 -0.000 0.000 0.291 38 G HA3 0.595 4.554 3.960 -0.000 0.000 0.291 38 G C -1.389 173.522 174.900 0.017 0.000 1.471 38 G CA -0.565 44.583 45.100 0.079 0.000 0.798 38 G HN 0.696 nan 8.290 nan 0.000 0.504 39 T N -2.572 111.984 114.554 0.004 0.000 2.916 39 T HA 0.792 5.142 4.350 -0.000 0.000 0.292 39 T C -1.253 173.440 174.700 -0.013 0.000 1.055 39 T CA -1.057 61.032 62.100 -0.018 0.000 1.009 39 T CB 2.075 70.915 68.868 -0.047 0.000 1.118 39 T HN 1.551 nan 8.240 nan 0.000 0.497 40 V N 2.199 122.105 119.914 -0.015 0.000 2.569 40 V HA 0.643 4.763 4.120 -0.000 0.000 0.301 40 V C 0.273 176.366 176.094 -0.002 0.000 1.044 40 V CA -0.293 62.002 62.300 -0.009 0.000 0.874 40 V CB 1.789 33.602 31.823 -0.017 0.000 1.002 40 V HN 1.408 nan 8.190 nan 0.000 0.424 41 S N 5.812 121.513 115.700 0.002 0.000 2.626 41 S HA 0.538 5.008 4.470 -0.000 0.000 0.257 41 S C 1.457 176.063 174.600 0.009 0.000 1.288 41 S CA 0.232 58.436 58.200 0.007 0.000 0.980 41 S CB 1.447 64.653 63.200 0.009 0.000 0.975 41 S HN 1.603 nan 8.310 nan 0.000 0.577 42 A N 0.888 123.715 122.820 0.011 0.000 1.968 42 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 42 A C 2.191 179.781 177.584 0.009 0.000 1.169 42 A CA 1.345 53.389 52.037 0.012 0.000 0.638 42 A CB -1.305 17.703 19.000 0.013 0.000 0.812 42 A HN 1.324 nan 8.150 nan 0.000 0.446 43 S N -1.225 114.480 115.700 0.008 0.000 2.701 43 S HA 0.372 4.842 4.470 -0.000 0.000 0.220 43 S C 1.263 175.866 174.600 0.005 0.000 0.954 43 S CA 0.837 59.041 58.200 0.006 0.000 0.936 43 S CB -0.747 62.457 63.200 0.006 0.000 0.777 43 S HN 1.864 nan 8.310 nan 0.000 0.518 44 G N 0.536 109.338 108.800 0.004 0.000 2.179 44 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.257 44 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.257 44 G C 0.207 175.107 174.900 0.000 0.000 1.010 44 G CA -0.065 45.035 45.100 0.001 0.000 0.736 44 G HN 1.359 nan 8.290 nan 0.000 0.513 45 A N -0.331 122.491 122.820 0.002 0.000 2.362 45 A HA 0.684 5.004 4.320 -0.000 0.000 0.276 45 A C 0.499 178.084 177.584 0.002 0.000 1.153 45 A CA -0.016 52.023 52.037 0.002 0.000 0.813 45 A CB 1.093 20.095 19.000 0.004 0.000 1.081 45 A HN 1.088 nan 8.150 nan 0.000 0.507 46 V N 3.266 123.182 119.914 0.003 0.000 2.432 46 V HA 0.484 4.604 4.120 -0.000 0.000 0.275 46 V C 0.562 176.660 176.094 0.006 0.000 1.043 46 V CA 0.022 62.327 62.300 0.008 0.000 0.925 46 V CB 1.297 33.133 31.823 0.020 0.000 0.985 46 V HN 1.007 nan 8.190 nan 0.000 0.466 47 T N 1.049 115.607 114.554 0.005 0.000 2.792 47 T HA 0.632 4.982 4.350 -0.000 0.000 0.280 47 T C -0.304 174.395 174.700 -0.002 0.000 0.990 47 T CA -0.691 61.408 62.100 -0.003 0.000 0.960 47 T CB 1.500 70.371 68.868 0.004 0.000 0.939 47 T HN 0.554 nan 8.240 nan 0.000 0.439 48 S N 2.690 118.373 115.700 -0.027 0.000 2.511 48 S HA 0.303 4.773 4.470 -0.000 0.000 0.233 48 S C 0.987 175.506 174.600 -0.134 0.000 1.104 48 S CA -0.695 57.487 58.200 -0.031 0.000 1.129 48 S CB 0.438 63.673 63.200 0.059 0.000 1.159 48 S HN 0.584 nan 8.310 nan 0.000 0.451 49 V N 4.235 123.994 119.914 -0.259 0.000 2.392 49 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 49 V C 2.855 178.810 176.094 -0.232 0.000 1.059 49 V CA 2.560 64.644 62.300 -0.359 0.000 1.051 49 V CB -1.195 30.150 31.823 -0.797 0.000 0.658 49 V HN 0.887 nan 8.190 nan 0.000 0.455 50 A N 0.017 122.753 122.820 -0.140 0.000 1.883 50 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 50 A C 2.192 179.684 177.584 -0.153 0.000 1.186 50 A CA 2.290 54.297 52.037 -0.051 0.000 0.624 50 A CB -0.613 18.448 19.000 0.101 0.000 0.822 50 A HN 0.480 nan 8.150 nan 0.000 0.444 51 L N -0.010 121.045 121.223 -0.280 0.000 2.056 51 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 51 L C 1.639 178.312 176.870 -0.327 0.000 1.078 51 L CA 2.464 56.985 54.840 -0.532 0.000 0.749 51 L CB -0.689 40.930 42.059 -0.734 0.000 0.901 51 L HN 0.334 nan 8.230 nan 0.000 0.433 52 D N -0.079 120.175 120.400 -0.242 0.000 2.133 52 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 52 D C 2.268 178.428 176.300 -0.234 0.000 0.997 52 D CA 2.066 55.943 54.000 -0.206 0.000 0.840 52 D CB -0.119 40.578 40.800 -0.171 0.000 0.947 52 D HN 0.474 nan 8.370 nan 0.000 0.452 53 I N 0.435 120.867 120.570 -0.230 0.000 2.202 53 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 53 I C 2.485 178.332 176.117 -0.449 0.000 1.091 53 I CA 0.532 61.656 61.300 -0.292 0.000 1.368 53 I CB -0.173 37.737 38.000 -0.151 0.000 1.058 53 I HN -0.047 nan 8.210 nan 0.000 0.410 54 L N 0.630 121.701 121.223 -0.253 0.000 2.042 54 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 54 L C 2.320 179.062 176.870 -0.213 0.000 1.076 54 L CA 1.522 56.285 54.840 -0.128 0.000 0.749 54 L CB -0.611 41.392 42.059 -0.094 0.000 0.893 54 L HN 0.182 nan 8.230 nan 0.000 0.432 55 K N -0.292 119.960 120.400 -0.247 0.000 2.520 55 K HA -0.151 4.168 4.320 -0.000 0.000 0.197 55 K C 1.493 177.957 176.600 -0.226 0.000 1.043 55 K CA 0.642 56.809 56.287 -0.200 0.000 0.944 55 K CB 0.021 32.410 32.500 -0.184 0.000 0.770 55 K HN 0.281 nan 8.250 nan 0.000 0.480 56 E N -0.695 119.261 120.200 -0.407 0.000 2.474 56 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 56 E C 0.312 176.708 176.600 -0.341 0.000 1.039 56 E CA 0.373 56.520 56.400 -0.422 0.000 0.881 56 E CB 0.392 29.779 29.700 -0.522 0.000 0.970 56 E HN 0.226 nan 8.360 nan 0.000 0.486 57 F N 0.400 120.330 119.950 -0.034 0.000 2.653 57 F HA 0.142 4.668 4.527 -0.000 0.000 0.304 57 F C 0.559 176.347 175.800 -0.021 0.000 1.092 57 F CA -0.680 57.305 58.000 -0.025 0.000 1.279 57 F CB 0.090 39.077 39.000 -0.022 0.000 1.044 57 F HN -0.136 nan 8.300 nan 0.000 0.564 58 D N 1.105 121.582 120.400 0.130 0.000 2.772 58 D HA -0.225 4.415 4.640 -0.000 0.000 0.233 58 D C -0.254 176.088 176.300 0.071 0.000 1.143 58 D CA 0.355 54.399 54.000 0.073 0.000 0.700 58 D CB -1.120 39.716 40.800 0.060 0.000 1.076 58 D HN 0.209 nan 8.370 nan 0.000 0.430 59 L N 0.134 121.409 121.223 0.087 0.000 2.439 59 L HA 0.211 4.551 4.340 -0.000 0.000 0.269 59 L C 1.072 177.960 176.870 0.031 0.000 1.179 59 L CA -0.500 54.377 54.840 0.061 0.000 0.828 59 L CB 0.382 42.490 42.059 0.081 0.000 1.106 59 L HN 0.090 nan 8.230 nan 0.000 0.467 60 D N 3.784 124.196 120.400 0.021 0.000 2.426 60 D HA 0.007 4.647 4.640 -0.000 0.000 0.261 60 D C -1.557 174.747 176.300 0.007 0.000 1.245 60 D CA -1.480 52.526 54.000 0.011 0.000 0.917 60 D CB 1.089 41.894 40.800 0.008 0.000 1.123 60 D HN 0.193 nan 8.370 nan 0.000 0.508 61 P HA -0.144 nan 4.420 nan 0.000 0.221 61 P C 1.130 178.430 177.300 -0.000 0.000 1.145 61 P CA 0.911 64.009 63.100 -0.004 0.000 0.795 61 P CB 0.000 31.694 31.700 -0.011 0.000 0.775 62 S N -1.367 114.331 115.700 -0.004 0.000 2.561 62 S HA 0.026 4.495 4.470 -0.000 0.000 0.225 62 S C 1.710 176.299 174.600 -0.018 0.000 0.977 62 S CA 0.452 58.647 58.200 -0.010 0.000 0.926 62 S CB -0.630 62.565 63.200 -0.009 0.000 0.769 62 S HN 0.103 nan 8.310 nan 0.000 0.533 63 K N 0.285 120.679 120.400 -0.011 0.000 2.400 63 K HA 0.300 4.620 4.320 -0.000 0.000 0.194 63 K C -0.050 176.529 176.600 -0.035 0.000 1.033 63 K CA 0.115 56.391 56.287 -0.018 0.000 1.021 63 K CB 0.000 32.502 32.500 0.003 0.000 0.808 63 K HN 0.445 nan 8.250 nan 0.000 0.505 64 L N 1.402 122.623 121.223 -0.003 0.000 2.312 64 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 64 L C -0.148 176.717 176.870 -0.008 0.000 1.070 64 L CA -0.780 54.098 54.840 0.062 0.000 0.805 64 L CB 0.905 43.053 42.059 0.149 0.000 1.174 64 L HN -0.169 nan 8.230 nan 0.000 0.434 65 R N 1.523 121.920 120.500 -0.171 0.000 2.483 65 R HA 0.435 4.774 4.340 -0.000 0.000 0.303 65 R C -0.304 175.605 176.300 -0.652 0.000 0.987 65 R CA -0.652 55.188 56.100 -0.433 0.000 0.881 65 R CB 1.870 31.600 30.300 -0.949 0.000 1.177 65 R HN 0.728 nan 8.270 nan 0.000 0.451 66 G N 2.934 111.324 108.800 -0.683 0.000 2.403 66 G HA2 0.361 4.321 3.960 -0.000 0.000 0.259 66 G HA3 0.361 4.321 3.960 -0.000 0.000 0.259 66 G C -0.175 174.432 174.900 -0.488 0.000 1.244 66 G CA -0.449 44.021 45.100 -1.050 0.000 0.849 66 G HN 0.493 nan 8.290 nan 0.000 0.532 67 M N 3.460 122.817 119.600 -0.406 0.000 2.480 67 M HA 0.290 4.770 4.480 -0.000 0.000 0.320 67 M C -0.576 175.631 176.300 -0.155 0.000 1.141 67 M CA -0.111 55.090 55.300 -0.164 0.000 1.102 67 M CB 0.788 33.368 32.600 -0.034 0.000 1.249 67 M HN 0.158 nan 8.290 nan 0.000 0.446 68 L N 1.884 122.989 121.223 -0.195 0.000 2.312 68 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 68 L C -0.329 176.424 176.870 -0.195 0.000 1.070 68 L CA -0.856 53.892 54.840 -0.153 0.000 0.805 68 L CB 1.579 43.559 42.059 -0.132 0.000 1.174 68 L HN 0.225 nan 8.230 nan 0.000 0.434 69 V N 4.025 123.883 119.914 -0.093 0.000 2.525 69 V HA 0.365 4.484 4.120 -0.000 0.000 0.299 69 V C -2.107 173.987 176.094 -0.001 0.000 1.034 69 V CA -1.643 60.638 62.300 -0.032 0.000 0.863 69 V CB 2.453 34.292 31.823 0.027 0.000 0.999 69 V HN 0.595 nan 8.190 nan 0.000 0.423 70 P HA 0.028 nan 4.420 nan 0.000 0.266 70 P C -0.112 177.207 177.300 0.032 0.000 1.195 70 P CA -0.200 62.921 63.100 0.036 0.000 0.768 70 P CB 0.544 32.287 31.700 0.072 0.000 0.838 71 M N 3.277 122.886 119.600 0.015 0.000 3.268 71 M HA 0.039 4.519 4.480 -0.000 0.000 0.249 71 M C 0.286 176.600 176.300 0.024 0.000 1.527 71 M CA 0.795 56.102 55.300 0.012 0.000 1.645 71 M CB -1.363 31.239 32.600 0.003 0.000 1.193 71 M HN 0.438 nan 8.290 nan 0.000 0.534 72 S N 2.645 118.365 115.700 0.034 0.000 5.707 72 S HA 0.287 4.757 4.470 -0.000 0.000 0.128 72 S C 0.167 174.787 174.600 0.033 0.000 1.212 72 S CA -0.409 57.810 58.200 0.033 0.000 1.212 72 S CB 0.465 63.686 63.200 0.035 0.000 2.049 72 S HN 0.699 nan 8.310 nan 0.000 0.680 73 R N 2.766 123.290 120.500 0.040 0.000 3.152 73 R HA 0.246 4.586 4.340 -0.000 0.000 0.209 73 R C -0.339 175.976 176.300 0.025 0.000 1.649 73 R CA 0.165 56.280 56.100 0.026 0.000 1.185 73 R CB -0.393 29.916 30.300 0.015 0.000 1.258 73 R HN 0.322 nan 8.270 nan 0.000 0.656 74 S N 2.945 118.658 115.700 0.022 0.000 2.544 74 S HA -0.007 4.463 4.470 -0.000 0.000 0.290 74 S C 0.322 174.930 174.600 0.014 0.000 1.276 74 S CA -0.382 57.831 58.200 0.023 0.000 1.075 74 S CB 0.265 63.477 63.200 0.020 0.000 0.849 74 S HN 0.649 nan 8.310 nan 0.000 0.494 81 S N -2.043 113.692 115.700 0.058 0.000 3.587 81 S HA -0.230 4.240 4.470 -0.000 0.000 0.337 81 S C -0.059 174.480 174.600 -0.102 0.000 1.119 81 S CA 1.901 60.081 58.200 -0.034 0.000 0.976 81 S CB -1.620 61.527 63.200 -0.089 0.000 0.922 81 S HN 1.370 nan 8.310 nan 0.000 0.503 82 Y N -0.287 120.019 120.300 0.009 0.000 2.720 82 Y HA 0.522 5.072 4.550 0.000 0.000 0.268 82 Y C 1.729 177.638 175.900 0.016 0.000 1.142 82 Y CA 0.196 58.303 58.100 0.012 0.000 1.193 82 Y CB 0.031 38.497 38.460 0.010 0.000 1.176 82 Y HN 0.495 nan 8.280 nan 0.000 0.542 83 A N 0.497 123.391 122.820 0.123 0.000 2.159 83 A HA -0.280 4.040 4.320 -0.000 0.000 0.222 83 A C 2.268 179.925 177.584 0.121 0.000 1.163 83 A CA 1.634 53.727 52.037 0.092 0.000 0.664 83 A CB -0.726 18.298 19.000 0.040 0.000 0.803 83 A HN 0.483 nan 8.150 nan 0.000 0.470 84 A N -0.515 122.383 122.820 0.130 0.000 2.292 84 A HA -0.128 4.192 4.320 -0.000 0.000 0.205 84 A C 1.412 179.083 177.584 0.144 0.000 1.243 84 A CA 1.352 53.470 52.037 0.135 0.000 0.783 84 A CB -0.936 18.138 19.000 0.123 0.000 0.760 84 A HN 0.735 nan 8.150 nan 0.000 0.498 85 N N -2.127 116.649 118.700 0.127 0.000 2.416 85 N HA -0.017 4.723 4.740 -0.000 0.000 0.177 85 N C 1.373 176.846 175.510 -0.061 0.000 1.036 85 N CA 0.709 53.788 53.050 0.048 0.000 0.901 85 N CB -0.227 38.284 38.487 0.041 0.000 0.976 85 N HN 0.659 nan 8.380 nan 0.000 0.444 86 Y N 1.676 121.913 120.300 -0.105 0.000 2.163 86 Y HA -0.054 4.496 4.550 -0.000 0.000 0.288 86 Y C 2.242 178.079 175.900 -0.105 0.000 1.136 86 Y CA 1.367 59.385 58.100 -0.137 0.000 1.147 86 Y CB -0.606 37.803 38.460 -0.085 0.000 0.987 86 Y HN 0.036 nan 8.280 nan 0.000 0.509 87 A N -0.417 122.267 122.820 -0.227 0.000 1.903 87 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 87 A C 2.524 179.965 177.584 -0.238 0.000 1.191 87 A CA 2.411 54.298 52.037 -0.250 0.000 0.638 87 A CB -1.671 17.287 19.000 -0.069 0.000 0.823 87 A HN 0.563 nan 8.150 nan 0.000 0.451 88 S N -0.803 114.813 115.700 -0.141 0.000 2.369 88 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 88 S C 2.117 176.625 174.600 -0.154 0.000 1.043 88 S CA 2.246 60.400 58.200 -0.077 0.000 1.074 88 S CB -0.474 62.757 63.200 0.052 0.000 0.962 88 S HN 0.544 nan 8.310 nan 0.000 0.433 89 M N 0.966 120.343 119.600 -0.372 0.000 2.073 89 M HA -0.150 4.330 4.480 -0.000 0.000 0.258 89 M C 2.520 178.636 176.300 -0.306 0.000 1.070 89 M CA 1.790 56.855 55.300 -0.392 0.000 1.103 89 M CB -0.781 31.538 32.600 -0.468 0.000 1.321 89 M HN 0.501 nan 8.290 nan 0.000 0.405 90 A N 0.012 122.503 122.820 -0.548 0.000 1.903 90 A HA -0.280 4.039 4.320 -0.000 0.000 0.219 90 A C 1.975 179.438 177.584 -0.202 0.000 1.191 90 A CA 2.333 54.115 52.037 -0.425 0.000 0.638 90 A CB -1.017 17.624 19.000 -0.598 0.000 0.823 90 A HN 0.597 nan 8.150 nan 0.000 0.451 91 E N -0.582 119.515 120.200 -0.172 0.000 2.070 91 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 91 E C 2.044 178.617 176.600 -0.045 0.000 1.004 91 E CA 1.452 57.802 56.400 -0.083 0.000 0.805 91 E CB -0.080 29.586 29.700 -0.057 0.000 0.744 91 E HN 0.673 nan 8.360 nan 0.000 0.451 92 E N 0.024 120.207 120.200 -0.028 0.000 2.077 92 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 92 E C 2.326 178.928 176.600 0.002 0.000 0.989 92 E CA 0.945 57.355 56.400 0.016 0.000 0.800 92 E CB -0.271 29.477 29.700 0.080 0.000 0.746 92 E HN 0.212 nan 8.360 nan 0.000 0.452 93 V N 1.750 121.651 119.914 -0.022 0.000 2.343 93 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 93 V C 2.597 178.683 176.094 -0.014 0.000 1.051 93 V CA 1.708 64.000 62.300 -0.014 0.000 1.036 93 V CB -0.528 31.280 31.823 -0.024 0.000 0.654 93 V HN 0.267 nan 8.190 nan 0.000 0.451 94 Q N -0.297 119.486 119.800 -0.030 0.000 2.170 94 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 94 Q C 1.916 177.910 176.000 -0.010 0.000 0.976 94 Q CA 1.618 57.408 55.803 -0.022 0.000 0.858 94 Q CB -0.124 28.594 28.738 -0.033 0.000 0.907 94 Q HN 0.653 nan 8.270 nan 0.000 0.433 95 A N -0.780 122.035 122.820 -0.008 0.000 2.302 95 A HA 0.328 4.648 4.320 -0.000 0.000 0.219 95 A C 1.203 178.790 177.584 0.004 0.000 1.243 95 A CA 0.724 52.761 52.037 -0.001 0.000 0.856 95 A CB -0.236 18.765 19.000 0.002 0.000 0.893 95 A HN 0.499 nan 8.150 nan 0.000 0.491 96 G N -0.630 108.173 108.800 0.005 0.000 2.143 96 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.249 96 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.249 96 G C 0.274 175.182 174.900 0.014 0.000 0.981 96 G CA 0.207 45.312 45.100 0.009 0.000 0.665 96 G HN 0.565 nan 8.290 nan 0.000 0.528 97 R N -0.135 120.376 120.500 0.018 0.000 2.486 97 R HA 0.489 4.828 4.340 -0.000 0.000 0.286 97 R C 0.235 176.556 176.300 0.036 0.000 0.999 97 R CA -0.812 55.304 56.100 0.027 0.000 0.993 97 R CB 0.880 31.200 30.300 0.034 0.000 1.084 97 R HN 0.208 nan 8.270 nan 0.000 0.487 98 R N 1.384 121.907 120.500 0.039 0.000 2.248 98 R HA 0.195 4.535 4.340 -0.000 0.000 0.337 98 R C -0.470 175.872 176.300 0.069 0.000 1.085 98 R CA -0.220 55.907 56.100 0.045 0.000 0.934 98 R CB 0.750 31.071 30.300 0.035 0.000 1.034 98 R HN 0.217 nan 8.270 nan 0.000 0.465 99 V N 2.790 122.755 119.914 0.085 0.000 2.427 99 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 99 V C 0.169 176.339 176.094 0.127 0.000 1.034 99 V CA -0.718 61.664 62.300 0.137 0.000 0.893 99 V CB 1.579 33.484 31.823 0.136 0.000 0.982 99 V HN 0.835 nan 8.190 nan 0.000 0.452 100 A N 4.498 127.413 122.820 0.157 0.000 2.317 100 A HA 0.792 5.112 4.320 -0.000 0.000 0.327 100 A C -0.691 177.012 177.584 0.197 0.000 1.178 100 A CA -0.574 51.547 52.037 0.140 0.000 0.817 100 A CB 1.696 20.761 19.000 0.109 0.000 1.189 100 A HN 0.896 nan 8.150 nan 0.000 0.489 101 V N 4.698 124.706 119.914 0.157 0.000 2.417 101 V HA 0.681 4.801 4.120 -0.000 0.000 0.291 101 V C -0.214 175.972 176.094 0.154 0.000 1.024 101 V CA -0.266 62.138 62.300 0.173 0.000 0.861 101 V CB 1.423 33.314 31.823 0.114 0.000 0.985 101 V HN 1.280 nan 8.190 nan 0.000 0.436 102 V N 4.013 124.037 119.914 0.182 0.000 2.994 102 V HA 0.910 5.030 4.120 -0.000 0.000 0.318 102 V C -0.132 176.063 176.094 0.168 0.000 1.085 102 V CA -0.332 62.068 62.300 0.167 0.000 0.998 102 V CB 2.022 33.952 31.823 0.178 0.000 1.063 102 V HN 0.873 nan 8.190 nan 0.000 0.447 103 S N 1.000 116.795 115.700 0.159 0.000 2.547 103 S HA 0.637 5.107 4.470 -0.000 0.000 0.281 103 S C -0.593 174.115 174.600 0.180 0.000 1.118 103 S CA -0.533 57.772 58.200 0.174 0.000 0.947 103 S CB 1.848 65.147 63.200 0.164 0.000 1.053 103 S HN 0.848 nan 8.310 nan 0.000 0.482 104 V N 3.409 123.450 119.914 0.212 0.000 2.655 104 V HA 0.541 4.661 4.120 -0.000 0.000 0.300 104 V C 1.354 177.600 176.094 0.253 0.000 1.044 104 V CA 1.362 63.795 62.300 0.222 0.000 1.095 104 V CB -0.056 31.940 31.823 0.288 0.000 0.952 104 V HN 1.310 nan 8.190 nan 0.000 0.485 105 G N 4.698 113.621 108.800 0.205 0.000 2.527 105 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.262 105 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.262 105 G C -0.373 174.622 174.900 0.159 0.000 1.153 105 G CA 0.452 45.669 45.100 0.196 0.000 0.954 105 G HN 0.964 nan 8.290 nan 0.000 0.552 106 D N 0.227 120.742 120.400 0.192 0.000 2.185 106 D HA 0.588 5.228 4.640 -0.000 0.000 0.247 106 D C 1.342 177.760 176.300 0.197 0.000 1.027 106 D CA 0.682 54.781 54.000 0.165 0.000 0.861 106 D CB 1.185 42.069 40.800 0.140 0.000 1.202 106 D HN 0.851 nan 8.370 nan 0.000 0.453 107 G N 1.819 110.707 108.800 0.146 0.000 2.848 107 G HA2 0.061 4.021 3.960 -0.000 0.000 0.208 107 G HA3 0.061 4.021 3.960 -0.000 0.000 0.208 107 G C 0.999 175.970 174.900 0.119 0.000 1.152 107 G CA 0.271 45.450 45.100 0.132 0.000 0.789 107 G HN 0.536 nan 8.290 nan 0.000 0.531 108 G N -0.718 108.166 108.800 0.140 0.000 3.159 108 G HA2 0.329 4.289 3.960 -0.000 0.000 0.232 108 G HA3 0.329 4.289 3.960 -0.000 0.000 0.232 108 G C -0.312 174.676 174.900 0.146 0.000 1.116 108 G CA -0.425 44.744 45.100 0.115 0.000 0.767 108 G HN 0.232 nan 8.290 nan 0.000 0.547 109 F N 1.067 121.028 119.950 0.019 0.000 2.564 109 F HA 0.458 4.985 4.527 -0.000 0.000 0.368 109 F C -0.418 175.465 175.800 0.138 0.000 1.127 109 F CA -1.226 56.778 58.000 0.007 0.000 1.170 109 F CB 0.400 39.472 39.000 0.119 0.000 1.397 109 F HN 0.190 nan 8.300 nan 0.000 0.493 110 Y N 1.053 121.234 120.300 -0.200 0.000 3.234 110 Y HA -0.267 4.283 4.550 -0.000 0.000 0.207 110 Y C 0.395 176.291 175.900 -0.007 0.000 1.316 110 Y CA 0.783 58.790 58.100 -0.156 0.000 1.309 110 Y CB -1.830 36.484 38.460 -0.243 0.000 1.408 110 Y HN 0.445 nan 8.280 nan 0.000 0.544 111 S N -0.420 115.357 115.700 0.128 0.000 2.549 111 S HA 0.436 4.906 4.470 -0.000 0.000 0.297 111 S C 1.324 175.997 174.600 0.121 0.000 1.115 111 S CA -0.101 58.191 58.200 0.153 0.000 1.059 111 S CB 1.100 64.386 63.200 0.144 0.000 1.046 111 S HN 0.431 nan 8.310 nan 0.000 0.506 112 T N 1.839 116.477 114.554 0.141 0.000 2.918 112 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 112 T C 1.471 176.223 174.700 0.088 0.000 1.104 112 T CA 1.189 63.358 62.100 0.116 0.000 1.114 112 T CB -0.374 68.577 68.868 0.138 0.000 0.855 112 T HN 0.624 nan 8.240 nan 0.000 0.518 113 A N 0.841 123.713 122.820 0.086 0.000 2.169 113 A HA 0.342 4.662 4.320 -0.000 0.000 0.210 113 A C 2.510 180.115 177.584 0.035 0.000 1.168 113 A CA 0.623 52.700 52.037 0.067 0.000 0.813 113 A CB -0.302 18.747 19.000 0.081 0.000 0.861 113 A HN 0.460 nan 8.150 nan 0.000 0.481 114 S N 0.678 116.395 115.700 0.030 0.000 2.368 114 S HA -0.091 4.378 4.470 -0.000 0.000 0.225 114 S C 2.299 176.888 174.600 -0.019 0.000 1.030 114 S CA 1.257 59.459 58.200 0.004 0.000 0.999 114 S CB -0.409 62.788 63.200 -0.004 0.000 0.844 114 S HN 0.775 nan 8.310 nan 0.000 0.459 115 A N 1.736 124.549 122.820 -0.013 0.000 1.933 115 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 115 A C 1.997 179.544 177.584 -0.062 0.000 1.175 115 A CA 1.115 53.133 52.037 -0.031 0.000 0.628 115 A CB -0.586 18.408 19.000 -0.010 0.000 0.814 115 A HN 0.399 nan 8.150 nan 0.000 0.444 116 I N -0.078 120.466 120.570 -0.044 0.000 2.202 116 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 116 I C 2.430 178.471 176.117 -0.126 0.000 1.091 116 I CA 1.239 62.494 61.300 -0.076 0.000 1.368 116 I CB -1.256 36.740 38.000 -0.007 0.000 1.058 116 I HN 0.303 nan 8.210 nan 0.000 0.410 117 I N 1.336 121.866 120.570 -0.067 0.000 2.163 117 I HA -0.334 3.835 4.170 -0.000 0.000 0.243 117 I C 2.572 178.624 176.117 -0.109 0.000 1.085 117 I CA 1.788 63.048 61.300 -0.065 0.000 1.347 117 I CB -0.492 37.493 38.000 -0.024 0.000 1.044 117 I HN 0.328 nan 8.210 nan 0.000 0.408 118 E N 1.262 121.400 120.200 -0.103 0.000 2.085 118 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 118 E C 2.240 178.729 176.600 -0.185 0.000 0.994 118 E CA 1.137 57.469 56.400 -0.114 0.000 0.801 118 E CB -0.386 29.265 29.700 -0.081 0.000 0.743 118 E HN 0.372 nan 8.360 nan 0.000 0.453 119 R N 0.719 121.048 120.500 -0.287 0.000 2.083 119 R HA -0.084 4.255 4.340 -0.000 0.000 0.237 119 R C 2.565 178.434 176.300 -0.718 0.000 1.137 119 R CA 1.610 57.409 56.100 -0.503 0.000 0.951 119 R CB -0.585 29.326 30.300 -0.649 0.000 0.851 119 R HN 0.339 nan 8.270 nan 0.000 0.434 120 A N 1.091 123.474 122.820 -0.728 0.000 1.892 120 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 120 A C 2.075 179.584 177.584 -0.124 0.000 1.188 120 A CA 1.607 53.448 52.037 -0.327 0.000 0.631 120 A CB -0.436 18.531 19.000 -0.054 0.000 0.822 120 A HN 0.254 nan 8.150 nan 0.000 0.447 121 R N -1.098 119.324 120.500 -0.131 0.000 2.073 121 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 121 R C 2.384 178.647 176.300 -0.062 0.000 1.120 121 R CA 1.277 57.337 56.100 -0.067 0.000 0.967 121 R CB -0.295 29.973 30.300 -0.053 0.000 0.862 121 R HN 0.458 nan 8.270 nan 0.000 0.436 122 R N 0.781 121.228 120.500 -0.088 0.000 2.154 122 R HA -0.131 4.209 4.340 -0.000 0.000 0.248 122 R C 1.138 177.418 176.300 -0.033 0.000 1.155 122 R CA 1.352 57.415 56.100 -0.062 0.000 0.979 122 R CB -0.344 29.908 30.300 -0.080 0.000 0.869 122 R HN 0.220 nan 8.270 nan 0.000 0.452 123 D N -1.580 118.803 120.400 -0.027 0.000 2.447 123 D HA 0.059 4.698 4.640 -0.000 0.000 0.265 123 D C 1.094 177.415 176.300 0.035 0.000 1.250 123 D CA 0.100 54.124 54.000 0.040 0.000 1.046 123 D CB 0.676 41.559 40.800 0.139 0.000 1.095 123 D HN 0.088 nan 8.370 nan 0.000 0.555 124 G N -0.158 108.671 108.800 0.049 0.000 2.920 124 G HA2 0.114 4.074 3.960 -0.000 0.000 0.208 124 G HA3 0.114 4.074 3.960 -0.000 0.000 0.208 124 G C 0.725 175.646 174.900 0.035 0.000 1.159 124 G CA -0.076 45.044 45.100 0.033 0.000 0.784 124 G HN 0.330 nan 8.290 nan 0.000 0.535 125 L N 0.916 122.170 121.223 0.052 0.000 2.349 125 L HA 0.239 4.579 4.340 -0.000 0.000 0.275 125 L C -0.225 176.665 176.870 0.034 0.000 1.115 125 L CA -0.816 54.057 54.840 0.055 0.000 0.820 125 L CB 1.020 43.139 42.059 0.100 0.000 1.135 125 L HN -0.056 nan 8.230 nan 0.000 0.445 126 D N 1.747 122.165 120.400 0.030 0.000 2.383 126 D HA 0.061 4.701 4.640 -0.000 0.000 0.252 126 D C -0.748 175.569 176.300 0.029 0.000 1.166 126 D CA 0.134 54.148 54.000 0.023 0.000 0.879 126 D CB 1.188 42.000 40.800 0.020 0.000 1.164 126 D HN 0.435 nan 8.370 nan 0.000 0.462 127 C N 4.515 123.828 119.300 0.022 0.000 3.328 127 C HA 0.278 4.738 4.460 -0.000 0.000 0.230 127 C C 0.608 175.610 174.990 0.020 0.000 1.232 127 C CA -0.587 58.446 59.018 0.025 0.000 1.431 127 C CB -1.491 26.261 27.740 0.020 0.000 1.818 127 C HN 0.616 nan 8.230 nan 0.000 0.484 128 S N 4.164 119.877 115.700 0.022 0.000 2.580 128 S HA 0.509 4.979 4.470 -0.000 0.000 0.266 128 S C -0.327 174.288 174.600 0.025 0.000 1.354 128 S CA 0.038 58.250 58.200 0.020 0.000 1.008 128 S CB 0.551 63.761 63.200 0.018 0.000 0.898 128 S HN 0.752 nan 8.310 nan 0.000 0.555 129 M N 1.776 121.390 119.600 0.024 0.000 2.190 129 M HA 0.294 4.774 4.480 -0.000 0.000 0.312 129 M C -0.874 175.442 176.300 0.027 0.000 0.990 129 M CA -0.281 55.036 55.300 0.030 0.000 0.927 129 M CB 2.284 34.902 32.600 0.031 0.000 1.571 129 M HN 0.676 nan 8.290 nan 0.000 0.427 130 T N 4.956 119.528 114.554 0.030 0.000 2.749 130 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 130 T C -2.360 172.358 174.700 0.030 0.000 0.970 130 T CA -1.177 60.937 62.100 0.022 0.000 0.980 130 T CB 0.744 69.622 68.868 0.016 0.000 0.924 130 T HN 0.374 nan 8.240 nan 0.000 0.456 131 P HA 0.504 nan 4.420 nan 0.000 0.274 131 P C -0.167 177.146 177.300 0.022 0.000 1.256 131 P CA -0.304 62.812 63.100 0.026 0.000 0.795 131 P CB 1.000 32.707 31.700 0.011 0.000 1.038 132 G N -0.119 108.696 108.800 0.024 0.000 2.672 132 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 132 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 132 G C -0.988 173.906 174.900 -0.009 0.000 1.375 132 G CA -0.946 44.168 45.100 0.023 0.000 0.890 132 G HN 0.388 nan 8.290 nan 0.000 0.476 133 I N 2.020 122.577 120.570 -0.023 0.000 2.436 133 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 133 I C -1.958 174.116 176.117 -0.072 0.000 1.083 133 I CA -1.324 59.929 61.300 -0.078 0.000 1.372 133 I CB 1.364 39.318 38.000 -0.076 0.000 1.408 133 I HN 0.103 nan 8.210 nan 0.000 0.516 134 P HA -0.017 nan 4.420 nan 0.000 0.267 134 P C 0.475 177.734 177.300 -0.069 0.000 1.200 134 P CA 0.020 63.078 63.100 -0.069 0.000 0.772 134 P CB 0.852 32.392 31.700 -0.266 0.000 0.855 135 A N 3.333 126.216 122.820 0.105 0.000 1.986 135 A HA -0.237 4.082 4.320 -0.000 0.000 0.220 135 A C 1.782 179.404 177.584 0.064 0.000 1.171 135 A CA 2.080 54.178 52.037 0.103 0.000 0.640 135 A CB -1.724 17.387 19.000 0.185 0.000 0.811 135 A HN 0.736 nan 8.150 nan 0.000 0.451 136 F N -0.688 119.290 119.950 0.047 0.000 2.259 136 F HA -0.007 4.520 4.527 0.000 0.000 0.298 136 F C 1.691 177.497 175.800 0.009 0.000 1.088 136 F CA 0.616 58.633 58.000 0.027 0.000 1.358 136 F CB -0.377 38.655 39.000 0.052 0.000 1.040 136 F HN 0.088 nan 8.300 nan 0.000 0.505 137 I N 1.715 121.772 120.570 -0.855 0.000 2.252 137 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 137 I C 2.819 178.786 176.117 -0.250 0.000 1.102 137 I CA 1.371 62.305 61.300 -0.610 0.000 1.385 137 I CB -1.809 35.787 38.000 -0.674 0.000 1.064 137 I HN 0.365 nan 8.210 nan 0.000 0.414 138 A N 0.944 123.655 122.820 -0.181 0.000 1.898 138 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 138 A C 2.589 180.146 177.584 -0.045 0.000 1.181 138 A CA 1.784 53.770 52.037 -0.084 0.000 0.620 138 A CB -0.720 18.253 19.000 -0.045 0.000 0.819 138 A HN 0.400 nan 8.150 nan 0.000 0.442 139 A N -0.338 122.469 122.820 -0.022 0.000 1.908 139 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 139 A C 2.416 180.005 177.584 0.009 0.000 1.181 139 A CA 2.054 54.095 52.037 0.006 0.000 0.627 139 A CB -1.430 17.591 19.000 0.035 0.000 0.818 139 A HN 0.726 nan 8.150 nan 0.000 0.445 140 G N -0.924 107.883 108.800 0.013 0.000 2.421 140 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 140 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 140 G C 1.847 176.745 174.900 -0.004 0.000 1.171 140 G CA 1.303 46.416 45.100 0.022 0.000 0.775 140 G HN 0.485 nan 8.290 nan 0.000 0.543 141 S N 0.911 116.595 115.700 -0.027 0.000 2.382 141 S HA 0.013 4.482 4.470 -0.000 0.000 0.228 141 S C 2.760 177.350 174.600 -0.018 0.000 1.027 141 S CA 1.143 59.326 58.200 -0.027 0.000 0.991 141 S CB -0.324 62.851 63.200 -0.040 0.000 0.823 141 S HN 0.591 nan 8.310 nan 0.000 0.469 142 A N 1.350 124.160 122.820 -0.016 0.000 1.933 142 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 142 A C 2.220 179.796 177.584 -0.013 0.000 1.175 142 A CA 1.610 53.639 52.037 -0.014 0.000 0.628 142 A CB -0.842 18.150 19.000 -0.013 0.000 0.814 142 A HN 0.519 nan 8.150 nan 0.000 0.444 143 A N -1.900 120.913 122.820 -0.011 0.000 2.206 143 A HA 0.378 4.698 4.320 -0.000 0.000 0.211 143 A C 1.929 179.513 177.584 -0.001 0.000 1.158 143 A CA 1.307 53.339 52.037 -0.009 0.000 0.761 143 A CB -0.980 18.018 19.000 -0.003 0.000 0.801 143 A HN 1.908 nan 8.150 nan 0.000 0.473 144 G N -1.060 107.739 108.800 -0.002 0.000 2.162 144 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 144 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 144 G C 0.236 175.136 174.900 0.000 0.000 0.976 144 G CA 0.651 45.750 45.100 -0.001 0.000 0.655 144 G HN 1.084 nan 8.290 nan 0.000 0.533 145 M N -0.168 119.436 119.600 0.007 0.000 2.478 145 M HA 0.794 5.273 4.480 -0.000 0.000 0.327 145 M C -2.389 173.907 176.300 -0.006 0.000 1.187 145 M CA -2.405 52.903 55.300 0.013 0.000 1.022 145 M CB 1.553 34.181 32.600 0.047 0.000 1.629 145 M HN -0.034 nan 8.290 nan 0.000 0.461 146 P HA 0.276 nan 4.420 nan 0.000 0.279 146 P C -0.354 176.909 177.300 -0.063 0.000 1.252 146 P CA -0.489 62.557 63.100 -0.090 0.000 0.811 146 P CB 1.505 33.096 31.700 -0.182 0.000 1.035 147 L N 0.240 121.455 121.223 -0.013 0.000 2.477 147 L HA 0.338 4.678 4.340 -0.000 0.000 0.220 147 L C 0.968 177.906 176.870 0.112 0.000 1.106 147 L CA 0.648 55.551 54.840 0.104 0.000 0.851 147 L CB -0.021 42.144 42.059 0.177 0.000 0.994 147 L HN 0.505 nan 8.230 nan 0.000 0.462 148 A N -0.106 122.684 122.820 -0.050 0.000 2.582 148 A HA 0.703 5.023 4.320 -0.000 0.000 0.297 148 A C -1.510 176.016 177.584 -0.096 0.000 1.059 148 A CA -0.470 51.567 52.037 0.000 0.000 0.705 148 A CB 1.063 20.119 19.000 0.094 0.000 1.279 148 A HN -0.027 nan 8.150 nan 0.000 0.404 149 L N 1.359 122.559 121.223 -0.038 0.000 2.371 149 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 149 L C -0.332 176.561 176.870 0.039 0.000 1.006 149 L CA -1.286 53.538 54.840 -0.028 0.000 0.818 149 L CB 1.758 43.784 42.059 -0.056 0.000 1.354 149 L HN 0.773 nan 8.230 nan 0.000 0.415 150 Q N 1.437 121.252 119.800 0.025 0.000 2.740 150 Q HA -0.235 4.105 4.340 -0.000 0.000 0.132 150 Q C 0.750 176.778 176.000 0.047 0.000 1.427 150 Q CA 1.156 56.978 55.803 0.032 0.000 0.563 150 Q CB -0.645 28.110 28.738 0.029 0.000 0.722 150 Q HN 0.889 nan 8.270 nan 0.000 0.328 151 S N -0.472 115.255 115.700 0.046 0.000 2.929 151 S HA -0.158 4.312 4.470 -0.000 0.000 0.271 151 S C 0.150 174.789 174.600 0.065 0.000 1.295 151 S CA 1.323 59.552 58.200 0.049 0.000 1.277 151 S CB -0.346 62.878 63.200 0.039 0.000 1.557 151 S HN 0.733 nan 8.310 nan 0.000 0.666 152 D N 2.105 122.558 120.400 0.088 0.000 2.390 152 D HA 0.377 5.017 4.640 -0.000 0.000 0.236 152 D C 0.595 176.956 176.300 0.102 0.000 1.189 152 D CA 0.913 54.982 54.000 0.115 0.000 0.887 152 D CB 0.636 41.545 40.800 0.182 0.000 1.198 152 D HN 0.509 nan 8.370 nan 0.000 0.444 153 S N -0.497 115.269 115.700 0.110 0.000 2.638 153 S HA 0.715 5.185 4.470 -0.000 0.000 0.298 153 S C -0.566 174.107 174.600 0.121 0.000 1.111 153 S CA -0.834 57.434 58.200 0.114 0.000 1.027 153 S CB 1.597 64.874 63.200 0.128 0.000 1.064 153 S HN 0.141 nan 8.310 nan 0.000 0.525 154 V N 2.289 122.263 119.914 0.100 0.000 2.531 154 V HA 0.570 4.690 4.120 -0.000 0.000 0.301 154 V C -0.940 175.158 176.094 0.007 0.000 1.034 154 V CA -0.701 61.640 62.300 0.067 0.000 0.865 154 V CB 1.344 33.218 31.823 0.084 0.000 0.995 154 V HN 0.906 nan 8.190 nan 0.000 0.424 155 L N 6.451 127.637 121.223 -0.062 0.000 2.313 155 L HA 0.796 5.136 4.340 -0.000 0.000 0.283 155 L C -0.697 176.068 176.870 -0.174 0.000 1.013 155 L CA -0.037 54.709 54.840 -0.157 0.000 0.816 155 L CB 1.877 43.704 42.059 -0.387 0.000 1.236 155 L HN 0.439 nan 8.230 nan 0.000 0.419 156 V N 6.300 126.128 119.914 -0.143 0.000 2.417 156 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 156 V C 0.013 176.030 176.094 -0.129 0.000 1.024 156 V CA -0.515 61.686 62.300 -0.165 0.000 0.861 156 V CB 1.444 33.217 31.823 -0.084 0.000 0.985 156 V HN 0.675 nan 8.190 nan 0.000 0.436 157 L N 3.620 124.721 121.223 -0.205 0.000 2.319 157 L HA 1.030 5.370 4.340 -0.000 0.000 0.267 157 L C 0.024 176.661 176.870 -0.389 0.000 1.011 157 L CA -0.675 54.029 54.840 -0.226 0.000 0.818 157 L CB 2.016 43.949 42.059 -0.210 0.000 1.316 157 L HN 0.743 nan 8.230 nan 0.000 0.432 158 A N 0.170 122.723 122.820 -0.445 0.000 2.587 158 A HA 0.521 4.840 4.320 -0.000 0.000 0.293 158 A C -0.892 176.475 177.584 -0.362 0.000 1.087 158 A CA -0.455 51.237 52.037 -0.576 0.000 0.692 158 A CB 1.706 20.017 19.000 -1.148 0.000 1.291 158 A HN 0.754 nan 8.150 nan 0.000 0.407 159 Q N -0.012 119.584 119.800 -0.340 0.000 2.423 159 Q HA -0.224 4.116 4.340 -0.000 0.000 0.332 159 Q C 0.072 175.969 176.000 -0.171 0.000 1.355 159 Q CA 1.155 56.821 55.803 -0.228 0.000 0.947 159 Q CB -1.609 27.035 28.738 -0.157 0.000 1.189 159 Q HN 0.896 nan 8.270 nan 0.000 0.418 160 I N -3.012 117.446 120.570 -0.186 0.000 2.575 160 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 160 I C 0.940 176.986 176.117 -0.118 0.000 1.085 160 I CA -0.377 60.832 61.300 -0.151 0.000 1.403 160 I CB 0.878 38.774 38.000 -0.174 0.000 1.409 160 I HN -0.116 nan 8.210 nan 0.000 0.557 161 D N 3.247 123.592 120.400 -0.091 0.000 2.149 161 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 161 D C 0.550 176.809 176.300 -0.068 0.000 0.972 161 D CA 1.448 55.408 54.000 -0.067 0.000 0.835 161 D CB 0.284 41.054 40.800 -0.051 0.000 0.966 161 D HN 0.818 nan 8.370 nan 0.000 0.476 162 E N -0.482 119.670 120.200 -0.081 0.000 2.356 162 E HA 0.106 4.456 4.350 -0.000 0.000 0.275 162 E C 0.165 176.699 176.600 -0.110 0.000 0.904 162 E CA -0.618 55.737 56.400 -0.076 0.000 0.757 162 E CB 1.943 31.611 29.700 -0.053 0.000 1.232 162 E HN -0.250 nan 8.360 nan 0.000 0.442 163 I N 3.604 124.107 120.570 -0.112 0.000 2.493 163 I HA -0.021 4.149 4.170 -0.000 0.000 0.254 163 I C 1.805 177.833 176.117 -0.148 0.000 1.160 163 I CA 2.056 63.253 61.300 -0.172 0.000 1.445 163 I CB -0.478 37.443 38.000 -0.132 0.000 1.086 163 I HN 0.786 nan 8.210 nan 0.000 0.433 164 G N -0.399 108.358 108.800 -0.073 0.000 2.440 164 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 164 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 164 G C 1.532 176.398 174.900 -0.057 0.000 1.154 164 G CA 0.871 45.949 45.100 -0.038 0.000 0.767 164 G HN 0.447 nan 8.290 nan 0.000 0.552 165 E N -0.554 119.597 120.200 -0.080 0.000 2.113 165 E HA -0.252 4.098 4.350 -0.000 0.000 0.210 165 E C 2.320 178.851 176.600 -0.114 0.000 1.040 165 E CA 1.515 57.860 56.400 -0.091 0.000 0.847 165 E CB -0.255 29.378 29.700 -0.111 0.000 0.755 165 E HN 0.356 nan 8.360 nan 0.000 0.459 166 L N 1.332 122.442 121.223 -0.189 0.000 2.005 166 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 166 L C 1.859 178.657 176.870 -0.119 0.000 1.072 166 L CA 1.847 56.540 54.840 -0.245 0.000 0.744 166 L CB -0.481 41.267 42.059 -0.517 0.000 0.895 166 L HN 0.097 nan 8.230 nan 0.000 0.433 167 E N -0.486 119.683 120.200 -0.053 0.000 2.033 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 167 E C 2.277 178.930 176.600 0.088 0.000 1.011 167 E CA 1.665 58.138 56.400 0.121 0.000 0.815 167 E CB -0.303 29.484 29.700 0.145 0.000 0.755 167 E HN 0.452 nan 8.360 nan 0.000 0.451 168 R N 0.360 120.887 120.500 0.046 0.000 2.112 168 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 168 R C 2.434 178.780 176.300 0.077 0.000 1.137 168 R CA 1.440 57.570 56.100 0.050 0.000 0.944 168 R CB -0.484 29.832 30.300 0.026 0.000 0.857 168 R HN 0.174 nan 8.270 nan 0.000 0.435 169 A N 0.764 123.621 122.820 0.061 0.000 1.972 169 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 169 A C 2.087 179.802 177.584 0.217 0.000 1.169 169 A CA 1.123 53.237 52.037 0.130 0.000 0.635 169 A CB -0.358 18.621 19.000 -0.036 0.000 0.810 169 A HN 0.216 nan 8.150 nan 0.000 0.446 170 L N 0.200 121.503 121.223 0.133 0.000 2.478 170 L HA -0.074 4.266 4.340 -0.000 0.000 0.223 170 L C 2.424 179.388 176.870 0.157 0.000 1.140 170 L CA 0.716 55.652 54.840 0.160 0.000 0.842 170 L CB -0.190 41.964 42.059 0.158 0.000 0.953 170 L HN 0.443 nan 8.230 nan 0.000 0.452 171 V N -3.455 116.533 119.914 0.124 0.000 2.515 171 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 171 V C 1.937 178.054 176.094 0.037 0.000 1.058 171 V CA 2.132 64.480 62.300 0.081 0.000 1.064 171 V CB -0.981 30.880 31.823 0.063 0.000 0.675 171 V HN 0.584 nan 8.190 nan 0.000 0.461 172 T N -3.271 111.292 114.554 0.015 0.000 3.004 172 T HA 0.326 4.676 4.350 -0.000 0.000 0.266 172 T C 0.165 174.652 174.700 -0.355 0.000 0.986 172 T CA -0.037 61.970 62.100 -0.154 0.000 0.902 172 T CB -0.280 68.462 68.868 -0.211 0.000 1.118 172 T HN 0.651 nan 8.240 nan 0.000 0.522 173 H N 0.065 119.155 119.070 0.034 0.000 2.589 173 H HA 0.669 5.225 4.556 -0.000 0.000 0.351 173 H C 0.674 176.031 175.328 0.048 0.000 1.074 173 H CA -0.638 55.430 56.048 0.034 0.000 1.203 173 H CB 2.195 31.970 29.762 0.022 0.000 1.558 173 H HN -0.081 nan 8.280 nan 0.000 0.522 174 S N 1.163 116.952 115.700 0.149 0.000 2.406 174 S HA -0.008 4.461 4.470 -0.000 0.000 0.228 174 S C 0.442 175.111 174.600 0.116 0.000 1.020 174 S CA 0.972 59.236 58.200 0.107 0.000 0.965 174 S CB 0.263 63.490 63.200 0.045 0.000 0.798 174 S HN 0.614 nan 8.310 nan 0.000 0.488 175 T N 1.939 116.564 114.554 0.118 0.000 2.847 175 T HA 0.588 4.938 4.350 -0.000 0.000 0.291 175 T C -1.054 173.682 174.700 0.060 0.000 0.998 175 T CA -0.340 61.822 62.100 0.102 0.000 0.967 175 T CB 1.699 70.643 68.868 0.127 0.000 0.954 175 T HN -0.143 nan 8.240 nan 0.000 0.441 176 V N 4.071 124.001 119.914 0.027 0.000 2.577 176 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 176 V C -0.408 175.643 176.094 -0.072 0.000 1.042 176 V CA -0.804 61.462 62.300 -0.055 0.000 0.872 176 V CB 2.108 33.887 31.823 -0.072 0.000 0.998 176 V HN 0.671 nan 8.190 nan 0.000 0.423 177 V N 5.069 124.900 119.914 -0.138 0.000 2.513 177 V HA 0.610 4.730 4.120 -0.000 0.000 0.299 177 V C -0.394 175.584 176.094 -0.194 0.000 1.035 177 V CA -0.633 61.578 62.300 -0.149 0.000 0.889 177 V CB 2.113 33.770 31.823 -0.277 0.000 0.988 177 V HN 0.611 nan 8.190 nan 0.000 0.440 178 V N 5.523 125.330 119.914 -0.177 0.000 2.444 178 V HA 0.500 4.619 4.120 -0.000 0.000 0.294 178 V C -0.077 175.876 176.094 -0.235 0.000 1.022 178 V CA -0.424 61.739 62.300 -0.229 0.000 0.850 178 V CB 1.559 33.242 31.823 -0.234 0.000 0.992 178 V HN 0.830 nan 8.190 nan 0.000 0.426 179 M N 3.316 122.725 119.600 -0.317 0.000 2.444 179 M HA 0.493 4.973 4.480 -0.000 0.000 0.319 179 M C 0.175 176.227 176.300 -0.414 0.000 1.183 179 M CA -0.700 54.394 55.300 -0.344 0.000 1.032 179 M CB 0.888 33.241 32.600 -0.412 0.000 1.569 179 M HN 0.693 nan 8.290 nan 0.000 0.468 180 K N 1.200 121.306 120.400 -0.490 0.000 3.619 180 K HA -0.160 4.160 4.320 -0.000 0.000 0.275 180 K C -0.788 175.581 176.600 -0.386 0.000 0.993 180 K CA 0.438 56.345 56.287 -0.634 0.000 0.787 180 K CB -1.694 30.354 32.500 -0.754 0.000 1.431 180 K HN 0.816 nan 8.250 nan 0.000 0.451 181 L N 0.704 121.770 121.223 -0.261 0.000 2.465 181 L HA -0.091 4.249 4.340 -0.000 0.000 0.224 181 L C 1.731 178.548 176.870 -0.089 0.000 1.145 181 L CA 1.156 55.910 54.840 -0.143 0.000 0.834 181 L CB -0.260 41.778 42.059 -0.034 0.000 0.944 181 L HN 0.621 nan 8.230 nan 0.000 0.451 182 S N -0.376 115.266 115.700 -0.096 0.000 2.407 182 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 182 S C 1.976 176.555 174.600 -0.035 0.000 1.036 182 S CA 2.035 60.220 58.200 -0.025 0.000 1.013 182 S CB -0.305 62.906 63.200 0.017 0.000 0.820 182 S HN 0.671 nan 8.310 nan 0.000 0.476 183 T N -1.380 113.124 114.554 -0.083 0.000 2.995 183 T HA 0.058 4.408 4.350 -0.000 0.000 0.269 183 T C 1.051 175.711 174.700 -0.067 0.000 1.091 183 T CA 0.725 62.783 62.100 -0.069 0.000 1.128 183 T CB -0.057 68.751 68.868 -0.100 0.000 0.891 183 T HN 0.216 nan 8.240 nan 0.000 0.492 184 V N 2.358 122.223 119.914 -0.082 0.000 2.915 184 V HA 0.264 4.384 4.120 -0.000 0.000 0.364 184 V C 2.037 178.100 176.094 -0.052 0.000 1.354 184 V CA -0.671 61.580 62.300 -0.081 0.000 1.213 184 V CB -0.193 31.549 31.823 -0.135 0.000 1.268 184 V HN 0.522 nan 8.190 nan 0.000 0.557 185 R N -0.224 120.261 120.500 -0.025 0.000 2.105 185 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 185 R C 1.109 177.406 176.300 -0.006 0.000 1.135 185 R CA 2.030 58.128 56.100 -0.003 0.000 0.967 185 R CB -0.324 29.985 30.300 0.015 0.000 0.861 185 R HN 0.331 nan 8.270 nan 0.000 0.442 186 D N 0.891 121.286 120.400 -0.008 0.000 2.310 186 D HA -0.094 4.546 4.640 -0.000 0.000 0.212 186 D C 0.746 177.046 176.300 -0.001 0.000 0.965 186 D CA 1.115 55.113 54.000 -0.004 0.000 0.879 186 D CB 0.132 40.929 40.800 -0.004 0.000 0.921 186 D HN 0.545 nan 8.370 nan 0.000 0.510 187 E N -0.684 119.514 120.200 -0.004 0.000 2.526 187 E HA 0.088 4.438 4.350 -0.000 0.000 0.208 187 E C 1.481 178.108 176.600 0.046 0.000 0.997 187 E CA -0.246 56.162 56.400 0.014 0.000 0.961 187 E CB 0.452 30.150 29.700 -0.004 0.000 1.030 187 E HN -0.005 nan 8.360 nan 0.000 0.483 188 L N 0.478 121.714 121.223 0.021 0.000 2.017 188 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 188 L C 1.925 178.836 176.870 0.067 0.000 1.073 188 L CA 1.598 56.462 54.840 0.040 0.000 0.745 188 L CB -0.341 41.718 42.059 -0.001 0.000 0.894 188 L HN 0.028 nan 8.230 nan 0.000 0.432 189 V N -0.260 119.663 119.914 0.015 0.000 2.307 189 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 189 V C 2.722 178.821 176.094 0.009 0.000 1.045 189 V CA 1.737 64.032 62.300 -0.008 0.000 1.024 189 V CB -0.708 31.107 31.823 -0.013 0.000 0.651 189 V HN 0.743 nan 8.190 nan 0.000 0.449 190 S N 0.323 116.044 115.700 0.035 0.000 2.356 190 S HA -0.266 4.204 4.470 -0.000 0.000 0.223 190 S C 1.970 176.595 174.600 0.043 0.000 1.032 190 S CA 1.669 59.889 58.200 0.033 0.000 1.005 190 S CB -0.987 62.235 63.200 0.037 0.000 0.867 190 S HN 0.547 nan 8.310 nan 0.000 0.449 191 F N 2.818 122.745 119.950 -0.037 0.000 2.063 191 F HA -0.133 4.393 4.527 -0.000 0.000 0.298 191 F C 1.991 177.784 175.800 -0.012 0.000 1.109 191 F CA 1.687 59.666 58.000 -0.035 0.000 1.212 191 F CB -0.458 38.497 39.000 -0.076 0.000 0.973 191 F HN 0.135 nan 8.300 nan 0.000 0.480 192 L N 0.129 121.215 121.223 -0.229 0.000 2.131 192 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 192 L C 2.398 179.157 176.870 -0.185 0.000 1.092 192 L CA 1.527 56.167 54.840 -0.334 0.000 0.759 192 L CB -0.821 41.029 42.059 -0.348 0.000 0.903 192 L HN 0.257 nan 8.230 nan 0.000 0.435 193 E N 0.510 120.642 120.200 -0.113 0.000 2.023 193 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 193 E C 2.210 178.757 176.600 -0.088 0.000 1.003 193 E CA 1.739 58.101 56.400 -0.063 0.000 0.809 193 E CB -0.161 29.520 29.700 -0.032 0.000 0.755 193 E HN 0.573 nan 8.360 nan 0.000 0.449 194 R N -0.104 120.326 120.500 -0.117 0.000 2.148 194 R HA -0.127 4.213 4.340 -0.000 0.000 0.223 194 R C 2.234 178.456 176.300 -0.129 0.000 1.088 194 R CA 1.146 57.186 56.100 -0.102 0.000 0.985 194 R CB -0.589 29.675 30.300 -0.059 0.000 0.880 194 R HN 0.205 nan 8.270 nan 0.000 0.451 195 Y N 2.235 122.281 120.300 -0.423 0.000 2.114 195 Y HA -0.042 4.508 4.550 -0.000 0.000 0.284 195 Y C 1.477 177.268 175.900 -0.181 0.000 1.143 195 Y CA 1.045 58.895 58.100 -0.418 0.000 1.135 195 Y CB -0.415 37.564 38.460 -0.801 0.000 0.980 195 Y HN 0.276 nan 8.280 nan 0.000 0.499 196 A N 0.182 122.874 122.820 -0.213 0.000 2.832 196 A HA -0.277 4.043 4.320 -0.000 0.000 0.280 196 A C 0.337 177.759 177.584 -0.270 0.000 1.464 196 A CA 1.503 53.436 52.037 -0.173 0.000 0.804 196 A CB -2.185 16.739 19.000 -0.126 0.000 1.020 196 A HN 0.524 nan 8.150 nan 0.000 0.563 197 K N -1.300 118.837 120.400 -0.439 0.000 2.480 197 K HA 0.590 4.910 4.320 -0.000 0.000 0.258 197 K C -3.071 173.486 176.600 -0.072 0.000 0.990 197 K CA -2.464 53.546 56.287 -0.462 0.000 0.857 197 K CB 1.620 33.520 32.500 -1.000 0.000 1.384 197 K HN -0.007 nan 8.250 nan 0.000 0.446 198 P HA -0.043 nan 4.420 nan 0.000 0.264 198 P C -1.221 176.279 177.300 0.333 0.000 1.183 198 P CA 0.355 63.509 63.100 0.090 0.000 0.763 198 P CB 0.102 31.824 31.700 0.037 0.000 0.807 199 F N 2.175 122.249 119.950 0.206 0.000 2.662 199 F HA 0.757 5.284 4.527 -0.000 0.000 0.312 199 F C -2.182 173.720 175.800 0.169 0.000 1.113 199 F CA -1.633 56.507 58.000 0.233 0.000 0.951 199 F CB 1.094 40.268 39.000 0.289 0.000 1.344 199 F HN 0.113 nan 8.300 nan 0.000 0.462 200 L N 3.210 124.657 121.223 0.374 0.000 2.406 200 L HA 0.545 4.885 4.340 -0.000 0.000 0.272 200 L C -2.042 175.066 176.870 0.396 0.000 0.980 200 L CA -0.772 54.206 54.840 0.230 0.000 0.831 200 L CB 1.615 43.747 42.059 0.123 0.000 1.253 200 L HN 0.789 nan 8.230 nan 0.000 0.406 201 Y N 4.823 125.310 120.300 0.312 0.000 2.360 201 Y HA 0.837 5.387 4.550 -0.001 0.000 0.337 201 Y C -0.718 175.258 175.900 0.127 0.000 1.039 201 Y CA -0.255 58.000 58.100 0.258 0.000 1.109 201 Y CB 1.705 40.370 38.460 0.341 0.000 1.201 201 Y HN 0.875 nan 8.280 nan 0.000 0.458 202 A N 5.784 128.265 122.820 -0.566 0.000 2.459 202 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 202 A C -1.594 175.752 177.584 -0.395 0.000 1.039 202 A CA -0.730 51.116 52.037 -0.318 0.000 0.698 202 A CB 1.488 20.420 19.000 -0.114 0.000 1.261 202 A HN 0.789 nan 8.150 nan 0.000 0.405 203 E N 1.562 121.706 120.200 -0.094 0.000 2.293 203 E HA 0.477 4.827 4.350 -0.000 0.000 0.270 203 E C -0.777 175.900 176.600 0.127 0.000 0.879 203 E CA -0.731 55.705 56.400 0.060 0.000 0.756 203 E CB 0.979 30.865 29.700 0.310 0.000 1.208 203 E HN 0.584 nan 8.360 nan 0.000 0.428 204 K N 0.893 121.368 120.400 0.125 0.000 3.177 204 K HA -0.161 4.159 4.320 -0.000 0.000 0.266 204 K C -0.302 176.338 176.600 0.068 0.000 0.937 204 K CA 0.328 56.672 56.287 0.095 0.000 0.702 204 K CB -1.697 30.856 32.500 0.088 0.000 1.365 204 K HN 0.268 nan 8.250 nan 0.000 0.466 205 V N 0.604 120.553 119.914 0.059 0.000 2.617 205 V HA 0.070 4.190 4.120 -0.000 0.000 0.304 205 V C 1.820 177.930 176.094 0.026 0.000 1.040 205 V CA 1.684 64.006 62.300 0.036 0.000 1.149 205 V CB 0.822 32.661 31.823 0.025 0.000 0.914 205 V HN 0.874 nan 8.190 nan 0.000 0.487 206 G N 4.010 112.820 108.800 0.017 0.000 2.179 206 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.260 206 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.260 206 G C -0.016 174.882 174.900 -0.003 0.000 0.977 206 G CA 0.527 45.630 45.100 0.006 0.000 0.641 206 G HN 0.547 nan 8.290 nan 0.000 0.533 207 M N 0.192 119.793 119.600 0.001 0.000 2.821 207 M HA 0.735 5.215 4.480 -0.000 0.000 0.304 207 M C 0.759 177.059 176.300 0.001 0.000 1.233 207 M CA -0.379 54.912 55.300 -0.015 0.000 0.851 207 M CB 1.744 34.326 32.600 -0.030 0.000 1.723 207 M HN 0.448 nan 8.290 nan 0.000 0.493 208 A N 0.407 123.219 122.820 -0.012 0.000 2.520 208 A HA 0.449 4.769 4.320 -0.000 0.000 0.245 208 A C 1.081 178.678 177.584 0.023 0.000 1.072 208 A CA 0.688 52.725 52.037 0.001 0.000 0.761 208 A CB -1.073 17.919 19.000 -0.014 0.000 1.004 208 A HN 1.246 nan 8.150 nan 0.000 0.499 209 G N 1.241 110.068 108.800 0.044 0.000 2.159 209 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 209 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 209 G C 0.199 175.175 174.900 0.126 0.000 0.977 209 G CA 0.465 45.611 45.100 0.077 0.000 0.652 209 G HN 1.333 nan 8.290 nan 0.000 0.531 210 E N -0.560 119.703 120.200 0.105 0.000 2.829 210 E HA 0.214 4.564 4.350 -0.000 0.000 0.264 210 E C -0.547 176.188 176.600 0.225 0.000 0.922 210 E CA 0.038 56.513 56.400 0.125 0.000 0.960 210 E CB -0.003 29.739 29.700 0.070 0.000 0.918 210 E HN 0.631 nan 8.360 nan 0.000 0.497 211 F N 5.722 125.727 119.950 0.092 0.000 2.585 211 F HA 0.520 5.047 4.527 -0.001 0.000 0.319 211 F C -1.527 174.376 175.800 0.173 0.000 1.165 211 F CA -0.687 57.393 58.000 0.133 0.000 0.949 211 F CB 0.984 40.087 39.000 0.171 0.000 1.218 211 F HN 0.344 nan 8.300 nan 0.000 0.453 212 I N 4.712 124.875 120.570 -0.679 0.000 2.619 212 I HA 0.587 4.757 4.170 -0.000 0.000 0.292 212 I C -0.591 175.149 176.117 -0.628 0.000 1.100 212 I CA -0.523 60.508 61.300 -0.449 0.000 1.043 212 I CB 2.630 40.519 38.000 -0.184 0.000 1.239 212 I HN 0.631 nan 8.210 nan 0.000 0.420 213 T N 5.362 119.746 114.554 -0.285 0.000 2.889 213 T HA 0.542 4.892 4.350 -0.000 0.000 0.315 213 T C -0.524 174.141 174.700 -0.058 0.000 1.291 213 T CA -0.455 61.533 62.100 -0.186 0.000 1.028 213 T CB 1.471 70.254 68.868 -0.141 0.000 1.235 213 T HN 0.576 nan 8.240 nan 0.000 0.491 214 M N 2.355 121.830 119.600 -0.209 0.000 2.596 214 M HA 0.341 4.821 4.480 -0.000 0.000 0.364 214 M C -0.508 175.495 176.300 -0.495 0.000 1.158 214 M CA -0.297 54.623 55.300 -0.633 0.000 0.940 214 M CB 0.738 33.071 32.600 -0.446 0.000 1.388 214 M HN 0.300 nan 8.290 nan 0.000 0.522 215 E N 1.364 121.540 120.200 -0.040 0.000 2.155 215 E HA 0.215 4.565 4.350 -0.000 0.000 0.264 215 E C 0.974 177.797 176.600 0.372 0.000 0.886 215 E CA -0.189 56.298 56.400 0.146 0.000 0.752 215 E CB 2.243 32.004 29.700 0.102 0.000 1.133 215 E HN -0.009 nan 8.360 nan 0.000 0.414 216 V N 1.837 122.007 119.914 0.427 0.000 2.469 216 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 216 V C 1.381 177.567 176.094 0.153 0.000 1.064 216 V CA 1.582 64.056 62.300 0.291 0.000 1.066 216 V CB -0.238 31.698 31.823 0.188 0.000 0.667 216 V HN 0.522 nan 8.190 nan 0.000 0.461 217 D N 0.658 121.137 120.400 0.131 0.000 2.219 217 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 217 D C 2.151 178.501 176.300 0.083 0.000 0.970 217 D CA 1.453 55.503 54.000 0.083 0.000 0.851 217 D CB -0.004 40.836 40.800 0.068 0.000 0.943 217 D HN 0.511 nan 8.370 nan 0.000 0.488 218 A N 0.149 123.052 122.820 0.138 0.000 2.168 218 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 218 A C 1.780 179.423 177.584 0.098 0.000 1.152 218 A CA 0.594 52.738 52.037 0.177 0.000 0.716 218 A CB -0.045 19.179 19.000 0.373 0.000 0.794 218 A HN 0.100 nan 8.150 nan 0.000 0.465 219 L N -1.081 120.174 121.223 0.052 0.000 2.616 219 L HA 0.231 4.571 4.340 -0.000 0.000 0.229 219 L C 2.072 178.903 176.870 -0.066 0.000 1.110 219 L CA 0.711 55.513 54.840 -0.064 0.000 0.884 219 L CB -0.568 41.430 42.059 -0.101 0.000 1.115 219 L HN 0.317 nan 8.230 nan 0.000 0.481 220 R N -1.365 119.119 120.500 -0.027 0.000 2.148 220 R HA 0.025 4.364 4.340 -0.000 0.000 0.227 220 R C 1.371 177.650 176.300 -0.035 0.000 1.103 220 R CA 1.212 57.298 56.100 -0.023 0.000 0.983 220 R CB 0.034 30.331 30.300 -0.004 0.000 0.874 220 R HN 0.193 nan 8.270 nan 0.000 0.451 221 S N -0.051 115.619 115.700 -0.050 0.000 2.603 221 S HA 0.085 4.555 4.470 -0.000 0.000 0.232 221 S C 0.317 174.870 174.600 -0.078 0.000 1.016 221 S CA -0.560 57.608 58.200 -0.054 0.000 0.976 221 S CB 0.463 63.634 63.200 -0.048 0.000 0.921 221 S HN 0.159 nan 8.310 nan 0.000 0.516 222 R N 2.777 123.210 120.500 -0.112 0.000 2.438 222 R HA 0.519 4.859 4.340 -0.000 0.000 0.287 222 R C -0.222 176.026 176.300 -0.088 0.000 1.077 222 R CA 0.054 56.064 56.100 -0.149 0.000 1.034 222 R CB 0.197 30.344 30.300 -0.254 0.000 0.993 222 R HN 0.069 nan 8.270 nan 0.000 0.459 223 A N 7.014 129.799 122.820 -0.057 0.000 2.395 223 A HA 0.274 4.594 4.320 -0.000 0.000 0.286 223 A C 0.259 177.870 177.584 0.044 0.000 1.193 223 A CA -0.747 51.287 52.037 -0.004 0.000 0.852 223 A CB -0.310 18.694 19.000 0.006 0.000 1.118 223 A HN 0.729 nan 8.150 nan 0.000 0.524 224 I N 2.884 123.493 120.570 0.065 0.000 2.308 224 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 224 I C -2.398 173.810 176.117 0.153 0.000 1.078 224 I CA -2.597 58.796 61.300 0.155 0.000 1.292 224 I CB -0.174 37.909 38.000 0.140 0.000 1.423 224 I HN 0.271 nan 8.210 nan 0.000 0.493 225 P HA 0.162 nan 4.420 nan 0.000 0.282 225 P C 0.431 177.852 177.300 0.202 0.000 1.287 225 P CA -0.236 62.978 63.100 0.191 0.000 0.792 225 P CB 1.222 33.045 31.700 0.206 0.000 1.163 226 Y N -0.246 120.125 120.300 0.120 0.000 2.242 226 Y HA 0.050 4.600 4.550 -0.000 0.000 0.291 226 Y C 0.971 176.862 175.900 -0.016 0.000 1.137 226 Y CA 0.990 59.125 58.100 0.058 0.000 1.181 226 Y CB -0.338 38.171 38.460 0.081 0.000 0.989 226 Y HN 0.023 nan 8.280 nan 0.000 0.527 227 F N 2.299 122.383 119.950 0.223 0.000 2.626 227 F HA 0.224 4.752 4.527 0.000 0.000 0.353 227 F C -0.067 175.739 175.800 0.009 0.000 1.230 227 F CA -0.186 57.881 58.000 0.112 0.000 1.298 227 F CB -0.101 39.007 39.000 0.181 0.000 1.670 227 F HN -0.037 nan 8.300 nan 0.000 0.633 228 S N 2.503 118.178 115.700 -0.041 0.000 2.540 228 S HA 0.896 5.366 4.470 -0.000 0.000 0.275 228 S C -1.020 173.456 174.600 -0.206 0.000 1.123 228 S CA -0.865 57.264 58.200 -0.118 0.000 0.907 228 S CB 2.158 65.352 63.200 -0.010 0.000 1.081 228 S HN 0.346 nan 8.310 nan 0.000 0.476 229 L N -0.074 120.990 121.223 -0.266 0.000 2.409 229 L HA 0.986 5.326 4.340 -0.000 0.000 0.255 229 L C -1.574 175.202 176.870 -0.158 0.000 1.027 229 L CA -1.079 53.653 54.840 -0.181 0.000 0.834 229 L CB 1.508 43.512 42.059 -0.092 0.000 1.426 229 L HN 0.737 nan 8.230 nan 0.000 0.411 230 L N 1.102 122.290 121.223 -0.058 0.000 2.386 230 L HA 0.866 5.206 4.340 -0.000 0.000 0.271 230 L C -1.320 175.581 176.870 0.050 0.000 0.993 230 L CA -0.444 54.424 54.840 0.047 0.000 0.819 230 L CB 2.323 44.409 42.059 0.045 0.000 1.294 230 L HN 0.540 nan 8.230 nan 0.000 0.414 231 V N 3.530 123.525 119.914 0.135 0.000 2.409 231 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 231 V C -0.644 175.573 176.094 0.205 0.000 1.020 231 V CA -0.564 61.818 62.300 0.136 0.000 0.848 231 V CB 1.410 33.328 31.823 0.159 0.000 0.990 231 V HN 0.841 nan 8.190 nan 0.000 0.430 232 C N 4.048 123.436 119.300 0.147 0.000 2.264 232 C HA 0.829 5.289 4.460 -0.000 0.000 0.324 232 C C 0.451 175.573 174.990 0.221 0.000 1.267 232 C CA -0.214 58.929 59.018 0.208 0.000 1.618 232 C CB 0.203 27.913 27.740 -0.049 0.000 2.278 232 C HN 0.933 nan 8.230 nan 0.000 0.499 233 S N 3.697 119.557 115.700 0.267 0.000 2.578 233 S HA 0.441 4.910 4.470 -0.000 0.000 0.285 233 S C -2.319 172.333 174.600 0.087 0.000 1.126 233 S CA -0.578 57.712 58.200 0.150 0.000 0.878 233 S CB 1.674 64.962 63.200 0.147 0.000 1.091 233 S HN 0.443 nan 8.310 nan 0.000 0.450 234 P HA -0.059 nan 4.420 nan 0.000 0.223 234 P C 1.009 178.282 177.300 -0.045 0.000 1.151 234 P CA 1.025 64.078 63.100 -0.078 0.000 0.787 234 P CB -0.209 31.400 31.700 -0.151 0.000 0.788 235 H N -0.550 118.559 119.070 0.065 0.000 2.489 235 H HA -0.040 4.516 4.556 -0.000 0.000 0.293 235 H C 2.075 177.427 175.328 0.040 0.000 1.066 235 H CA 0.485 56.562 56.048 0.049 0.000 1.305 235 H CB -1.355 28.441 29.762 0.058 0.000 1.386 235 H HN 0.213 nan 8.280 nan 0.000 0.551 236 C N 0.165 119.551 119.300 0.144 0.000 2.410 236 C HA -0.100 4.360 4.460 -0.000 0.000 0.281 236 C C 2.602 177.612 174.990 0.032 0.000 1.318 236 C CA 0.454 59.519 59.018 0.079 0.000 1.776 236 C CB -0.945 26.835 27.740 0.066 0.000 1.942 236 C HN 0.386 nan 8.230 nan 0.000 0.508 237 R N 0.909 121.427 120.500 0.030 0.000 2.339 237 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 237 R C 0.966 177.271 176.300 0.010 0.000 1.018 237 R CA 0.600 56.702 56.100 0.003 0.000 1.036 237 R CB -0.224 30.071 30.300 -0.009 0.000 0.899 237 R HN 0.645 nan 8.270 nan 0.000 0.473 238 Q N -0.454 119.368 119.800 0.036 0.000 2.553 238 Q HA 0.199 4.539 4.340 -0.000 0.000 0.395 238 Q C -0.976 175.037 176.000 0.021 0.000 0.971 238 Q CA -0.242 55.578 55.803 0.029 0.000 1.090 238 Q CB 1.338 30.106 28.738 0.050 0.000 1.328 238 Q HN 0.023 nan 8.270 nan 0.000 0.413 239 S N -0.752 114.956 115.700 0.014 0.000 2.536 239 S HA 0.196 4.666 4.470 -0.000 0.000 0.271 239 S C 0.906 175.529 174.600 0.038 0.000 1.134 239 S CA -0.444 57.767 58.200 0.019 0.000 0.897 239 S CB 1.466 64.672 63.200 0.011 0.000 1.094 239 S HN 0.394 nan 8.310 nan 0.000 0.473 240 T N 2.313 116.904 114.554 0.062 0.000 3.025 240 T HA -0.034 4.315 4.350 -0.000 0.000 0.270 240 T C 1.468 176.294 174.700 0.209 0.000 1.126 240 T CA 0.927 63.114 62.100 0.145 0.000 1.105 240 T CB -0.363 68.583 68.868 0.129 0.000 0.884 240 T HN 0.413 nan 8.240 nan 0.000 0.522 241 L N 1.145 122.423 121.223 0.092 0.000 2.209 241 L HA 0.324 4.664 4.340 -0.000 0.000 0.207 241 L C 1.663 178.563 176.870 0.051 0.000 1.094 241 L CA 0.431 55.298 54.840 0.045 0.000 0.790 241 L CB -1.095 40.946 42.059 -0.030 0.000 0.932 241 L HN 0.265 nan 8.230 nan 0.000 0.447 242 S N 1.233 116.955 115.700 0.036 0.000 2.575 242 S HA 0.045 4.515 4.470 -0.000 0.000 0.295 242 S C -2.149 172.498 174.600 0.078 0.000 1.267 242 S CA -1.134 57.065 58.200 -0.003 0.000 1.074 242 S CB 0.021 63.207 63.200 -0.023 0.000 0.829 242 S HN -0.001 nan 8.310 nan 0.000 0.497 243 P HA -0.109 nan 4.420 nan 0.000 0.252 243 P C 0.246 177.654 177.300 0.181 0.000 1.136 243 P CA 0.731 63.895 63.100 0.106 0.000 0.778 243 P CB -0.204 31.521 31.700 0.041 0.000 0.722 244 F N 1.433 121.368 119.950 -0.025 0.000 2.605 244 F HA -0.149 4.378 4.527 0.000 0.000 0.296 244 F C 1.788 177.580 175.800 -0.012 0.000 1.146 244 F CA 0.054 58.044 58.000 -0.016 0.000 1.478 244 F CB 0.049 39.042 39.000 -0.011 0.000 1.107 244 F HN 0.303 nan 8.300 nan 0.000 0.600 245 A N 0.000 122.908 122.820 0.147 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.084 52.037 0.078 0.000 0.836 245 A CB 0.000 19.039 19.000 0.065 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486