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 3kw4_1_A DATA FIRST_RESID 27 DATA SEQUENCE KGKLPPGPSP LPVLGNLLQM DRKGLLRSFL RLREKYGDVF TVYLGSRPVV DATA SEQUENCE VLCGTDAIRE ALVDQAEAFS GRGKIAVVDP IFQGYGVIFA NGERWRALRR DATA SEQUENCE FSLATMRDFG MGKRSVEERI QEEARCLVEE LRKSKGALLD NTLLFHSITS DATA SEQUENCE NIICSIVFGK RFDYKDPVFL RLLDLFFQSF SLISSFSSQV FELFSGFLKY DATA SEQUENCE FPGTHRQIYR NLQEINTFIG QSVEKHRATL DPSNPRDFID VYLLRMEKDK DATA SEQUENCE SDPSSEFHHQ NLILTVLSLF FAGTETTSTT LRYGFLLMLK YPHVTERVQK DATA SEQUENCE EIEQVIGSHR PPALDDRAKM PYTDAVIHEI QRLGDLIPFG VPHTVTKDTQ DATA SEQUENCE FRGYVIPKNT EVFPVLSSAL HDPRYFETPN TFNPGHFLDA NGALKRNEGF DATA SEQUENCE MPFSLGKRIC LGEGIARTEL FLFFTTILQN FSIASPVPPE DIDLTPRESG DATA SEQUENCE VGNVPPSYQI RFLARH 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.631 176.600 0.052 0.000 0.988 27 K CA 0.000 56.312 56.287 0.041 0.000 0.838 27 K CB 0.000 32.525 32.500 0.042 0.000 1.064 28 G N 1.415 110.250 108.800 0.058 0.000 2.395 28 G HA2 0.245 4.211 3.960 0.010 0.000 0.214 28 G HA3 0.245 4.211 3.960 0.010 0.000 0.214 28 G C 0.580 175.556 174.900 0.127 0.000 1.177 28 G CA 1.385 46.529 45.100 0.074 0.000 0.794 28 G HN 1.929 nan 8.290 nan 0.000 0.532 29 K N -2.648 117.830 120.400 0.130 0.000 7.498 29 K HA -0.147 4.180 4.320 0.010 0.000 0.963 29 K C -1.176 175.529 176.600 0.175 0.000 2.561 29 K CA -0.469 55.903 56.287 0.142 0.000 1.356 29 K CB -1.253 31.328 32.500 0.135 0.000 2.234 29 K HN 0.131 nan 8.250 nan 0.000 0.317 30 L N 1.397 122.675 121.223 0.090 0.000 2.452 30 L HA 0.396 4.742 4.340 0.010 0.000 0.267 30 L C -1.755 175.011 176.870 -0.173 0.000 1.188 30 L CA -1.455 53.382 54.840 -0.006 0.000 0.821 30 L CB -0.241 41.808 42.059 -0.017 0.000 1.102 30 L HN 0.655 nan 8.230 nan 0.000 0.470 31 P HA 0.082 nan 4.420 nan 0.000 0.270 31 P C -2.511 174.547 177.300 -0.404 0.000 1.227 31 P CA -0.734 61.774 63.100 -0.987 0.000 0.788 31 P CB -0.344 30.935 31.700 -0.701 0.000 0.926 32 P HA 0.229 nan 4.420 nan 0.000 0.270 32 P C -0.114 177.113 177.300 -0.122 0.000 1.223 32 P CA 0.486 63.576 63.100 -0.016 0.000 0.785 32 P CB 0.450 32.259 31.700 0.182 0.000 0.923 33 G N 0.666 109.288 108.800 -0.298 0.000 2.340 33 G HA2 0.333 4.299 3.960 0.010 0.000 0.298 33 G HA3 0.333 4.299 3.960 0.010 0.000 0.298 33 G C -3.328 171.224 174.900 -0.580 0.000 1.498 33 G CA -0.906 43.703 45.100 -0.819 0.000 0.847 33 G HN 0.402 nan 8.290 nan 0.000 0.594 34 P HA 0.263 nan 4.420 nan 0.000 0.267 34 P C 0.091 177.374 177.300 -0.029 0.000 1.201 34 P CA 0.103 63.127 63.100 -0.125 0.000 0.775 34 P CB 0.983 32.648 31.700 -0.059 0.000 0.854 35 S N 2.459 118.167 115.700 0.014 0.000 2.474 35 S HA 0.324 4.800 4.470 0.010 0.000 0.276 35 S C -1.974 172.603 174.600 -0.037 0.000 1.227 35 S CA -1.237 56.954 58.200 -0.015 0.000 1.050 35 S CB -0.351 62.850 63.200 0.002 0.000 0.939 35 S HN 0.316 nan 8.310 nan 0.000 0.490 36 P HA 0.274 nan 4.420 nan 0.000 0.282 36 P C -0.907 176.331 177.300 -0.104 0.000 1.249 36 P CA -0.756 62.263 63.100 -0.134 0.000 0.806 36 P CB 0.593 32.053 31.700 -0.400 0.000 0.984 37 L N 3.979 125.178 121.223 -0.041 0.000 2.421 37 L HA 0.439 4.786 4.340 0.010 0.000 0.263 37 L C -1.985 174.871 176.870 -0.023 0.000 1.122 37 L CA -2.307 52.519 54.840 -0.023 0.000 0.804 37 L CB -0.773 41.294 42.059 0.012 0.000 1.150 37 L HN 0.275 nan 8.230 nan 0.000 0.457 38 P HA 0.281 nan 4.420 nan 0.000 0.271 38 P C 0.649 177.989 177.300 0.066 0.000 1.216 38 P CA 0.067 63.175 63.100 0.014 0.000 0.771 38 P CB 1.059 32.765 31.700 0.010 0.000 0.864 39 V N 1.622 121.609 119.914 0.123 0.000 0.575 39 V HA -0.361 3.765 4.120 0.010 0.000 0.092 39 V C 2.088 178.372 176.094 0.317 0.000 1.919 39 V CA 2.062 64.495 62.300 0.222 0.000 3.435 39 V CB -1.957 29.956 31.823 0.150 0.000 0.726 39 V HN 0.516 nan 8.190 nan 0.000 0.753 40 L N 0.619 121.975 121.223 0.222 0.000 2.187 40 L HA 0.089 4.435 4.340 0.010 0.000 0.213 40 L C 1.936 178.967 176.870 0.268 0.000 1.100 40 L CA 1.941 56.953 54.840 0.287 0.000 0.765 40 L CB -1.344 40.798 42.059 0.138 0.000 0.904 40 L HN 1.035 nan 8.230 nan 0.000 0.437 41 G N 0.798 109.696 108.800 0.164 0.000 2.611 41 G HA2 -0.426 3.540 3.960 0.010 0.000 0.301 41 G HA3 -0.426 3.540 3.960 0.010 0.000 0.301 41 G C 0.387 175.351 174.900 0.107 0.000 1.233 41 G CA 0.747 45.923 45.100 0.127 0.000 0.993 41 G HN 0.454 nan 8.290 nan 0.000 0.553 42 N N 0.543 119.319 118.700 0.128 0.000 2.276 42 N HA 0.326 5.072 4.740 0.010 0.000 0.212 42 N C 1.903 177.469 175.510 0.092 0.000 1.127 42 N CA 0.185 53.296 53.050 0.102 0.000 0.834 42 N CB 0.215 38.772 38.487 0.116 0.000 1.014 42 N HN 0.463 nan 8.380 nan 0.000 0.491 43 L N 0.715 122.008 121.223 0.116 0.000 2.034 43 L HA -0.211 4.135 4.340 0.010 0.000 0.217 43 L C 1.363 178.292 176.870 0.099 0.000 1.077 43 L CA 1.806 56.725 54.840 0.132 0.000 0.769 43 L CB -0.319 41.880 42.059 0.233 0.000 0.890 43 L HN 0.319 nan 8.230 nan 0.000 0.435 44 L N -1.306 119.968 121.223 0.084 0.000 2.551 44 L HA -0.133 4.214 4.340 0.010 0.000 0.228 44 L C 1.814 178.718 176.870 0.057 0.000 1.153 44 L CA 0.338 55.216 54.840 0.063 0.000 0.851 44 L CB -0.306 41.783 42.059 0.050 0.000 0.959 44 L HN 0.377 nan 8.230 nan 0.000 0.451 45 Q N -1.501 118.336 119.800 0.061 0.000 2.281 45 Q HA 0.199 4.545 4.340 0.010 0.000 0.215 45 Q C 0.525 176.557 176.000 0.052 0.000 0.867 45 Q CA 0.205 56.043 55.803 0.058 0.000 0.940 45 Q CB 0.471 29.248 28.738 0.066 0.000 1.111 45 Q HN 0.233 nan 8.270 nan 0.000 0.513 46 M N 0.164 119.795 119.600 0.051 0.000 2.055 46 M HA 0.176 4.662 4.480 0.010 0.000 0.279 46 M C 0.102 176.422 176.300 0.033 0.000 1.236 46 M CA 0.189 55.508 55.300 0.031 0.000 1.074 46 M CB 0.093 32.704 32.600 0.018 0.000 1.394 46 M HN -0.022 nan 8.290 nan 0.000 0.492 47 D N -0.294 120.117 120.400 0.018 0.000 2.362 47 D HA 0.426 5.072 4.640 0.010 0.000 0.247 47 D C 0.792 177.125 176.300 0.054 0.000 1.050 47 D CA -0.093 53.922 54.000 0.026 0.000 0.839 47 D CB 1.679 42.484 40.800 0.008 0.000 1.283 47 D HN 0.576 nan 8.370 nan 0.000 0.477 48 R N 3.214 123.745 120.500 0.052 0.000 2.159 48 R HA -0.131 4.215 4.340 0.010 0.000 0.237 48 R C 1.813 178.131 176.300 0.030 0.000 1.131 48 R CA 1.520 57.655 56.100 0.059 0.000 0.982 48 R CB -0.928 29.363 30.300 -0.015 0.000 0.868 48 R HN 0.535 nan 8.270 nan 0.000 0.453 49 K N -0.708 119.701 120.400 0.016 0.000 2.555 49 K HA 0.188 4.514 4.320 0.010 0.000 0.193 49 K C 0.643 177.282 176.600 0.065 0.000 1.032 49 K CA 0.498 56.790 56.287 0.010 0.000 1.004 49 K CB 0.074 32.575 32.500 0.001 0.000 0.804 49 K HN 0.669 nan 8.250 nan 0.000 0.496 50 G N 0.068 108.929 108.800 0.102 0.000 2.371 50 G HA2 -0.183 3.783 3.960 0.010 0.000 0.663 50 G HA3 -0.183 3.783 3.960 0.010 0.000 0.663 50 G C 0.101 174.920 174.900 -0.135 0.000 1.311 50 G CA -0.881 44.261 45.100 0.071 0.000 0.985 50 G HN 0.020 nan 8.290 nan 0.000 0.566 51 L N -0.316 120.723 121.223 -0.306 0.000 2.083 51 L HA -0.051 4.295 4.340 0.010 0.000 0.209 51 L C 2.935 179.245 176.870 -0.933 0.000 1.083 51 L CA 1.839 56.183 54.840 -0.826 0.000 0.752 51 L CB -0.345 40.985 42.059 -1.214 0.000 0.899 51 L HN 0.575 nan 8.230 nan 0.000 0.433 52 L N -0.141 120.852 121.223 -0.384 0.000 1.988 52 L HA -0.190 4.156 4.340 0.010 0.000 0.207 52 L C 2.693 179.529 176.870 -0.058 0.000 1.071 52 L CA 1.621 56.397 54.840 -0.108 0.000 0.744 52 L CB -0.468 41.684 42.059 0.154 0.000 0.893 52 L HN 0.023 nan 8.230 nan 0.000 0.433 53 R N -0.410 120.068 120.500 -0.036 0.000 2.117 53 R HA -0.155 4.191 4.340 0.010 0.000 0.243 53 R C 2.299 178.595 176.300 -0.005 0.000 1.143 53 R CA 1.824 57.923 56.100 -0.002 0.000 0.968 53 R CB -0.691 29.609 30.300 -0.001 0.000 0.863 53 R HN 0.532 nan 8.270 nan 0.000 0.444 54 S N -0.071 115.578 115.700 -0.086 0.000 2.351 54 S HA -0.131 4.345 4.470 0.010 0.000 0.220 54 S C 1.638 176.323 174.600 0.142 0.000 1.035 54 S CA 1.406 59.581 58.200 -0.042 0.000 1.031 54 S CB -0.461 62.637 63.200 -0.170 0.000 0.928 54 S HN 0.207 nan 8.310 nan 0.000 0.433 55 F N 1.803 121.758 119.950 0.008 0.000 2.120 55 F HA -0.044 4.490 4.527 0.010 0.000 0.300 55 F C 2.117 178.016 175.800 0.166 0.000 1.095 55 F CA 0.305 58.395 58.000 0.149 0.000 1.249 55 F CB -1.281 37.763 39.000 0.073 0.000 0.995 55 F HN 0.155 nan 8.300 nan 0.000 0.480 56 L N -0.907 120.487 121.223 0.285 0.000 2.072 56 L HA -0.150 4.196 4.340 0.010 0.000 0.205 56 L C 2.603 179.535 176.870 0.102 0.000 1.079 56 L CA 1.037 55.988 54.840 0.185 0.000 0.752 56 L CB -0.691 41.448 42.059 0.133 0.000 0.906 56 L HN 0.023 nan 8.230 nan 0.000 0.436 57 R N 0.282 120.822 120.500 0.068 0.000 2.091 57 R HA -0.163 4.184 4.340 0.010 0.000 0.238 57 R C 2.302 178.588 176.300 -0.024 0.000 1.136 57 R CA 1.361 57.474 56.100 0.022 0.000 0.959 57 R CB -0.288 30.024 30.300 0.019 0.000 0.856 57 R HN 0.311 nan 8.270 nan 0.000 0.437 58 L N -0.235 120.946 121.223 -0.071 0.000 2.217 58 L HA -0.101 4.246 4.340 0.010 0.000 0.211 58 L C 2.692 179.298 176.870 -0.439 0.000 1.107 58 L CA 0.806 55.477 54.840 -0.281 0.000 0.783 58 L CB -0.315 41.408 42.059 -0.559 0.000 0.919 58 L HN 0.167 nan 8.230 nan 0.000 0.442 59 R N 0.683 121.052 120.500 -0.217 0.000 2.080 59 R HA -0.215 4.132 4.340 0.010 0.000 0.236 59 R C 2.071 178.377 176.300 0.010 0.000 1.137 59 R CA 1.943 58.064 56.100 0.036 0.000 0.943 59 R CB -0.155 30.277 30.300 0.219 0.000 0.846 59 R HN 0.401 nan 8.270 nan 0.000 0.431 60 E N 0.006 120.203 120.200 -0.006 0.000 2.147 60 E HA -0.235 4.121 4.350 0.010 0.000 0.199 60 E C 2.077 178.628 176.600 -0.082 0.000 1.005 60 E CA 1.401 57.788 56.400 -0.022 0.000 0.810 60 E CB 0.019 29.707 29.700 -0.020 0.000 0.736 60 E HN 0.259 nan 8.360 nan 0.000 0.460 61 K N -0.346 119.961 120.400 -0.156 0.000 2.044 61 K HA -0.053 4.273 4.320 0.010 0.000 0.204 61 K C 1.451 177.803 176.600 -0.413 0.000 1.045 61 K CA 1.007 57.086 56.287 -0.346 0.000 0.951 61 K CB 0.135 32.316 32.500 -0.530 0.000 0.738 61 K HN 0.165 nan 8.250 nan 0.000 0.443 62 Y N -0.342 119.882 120.300 -0.128 0.000 2.449 62 Y HA 0.193 4.750 4.550 0.011 0.000 0.254 62 Y C 1.011 176.948 175.900 0.062 0.000 1.140 62 Y CA 0.326 58.391 58.100 -0.058 0.000 1.272 62 Y CB 1.044 39.420 38.460 -0.140 0.000 1.114 62 Y HN 0.308 nan 8.280 nan 0.000 0.525 63 G N 0.498 109.403 108.800 0.176 0.000 2.587 63 G HA2 -0.267 3.699 3.960 0.010 0.000 0.212 63 G HA3 -0.267 3.699 3.960 0.010 0.000 0.212 63 G C -0.249 174.854 174.900 0.340 0.000 1.327 63 G CA -0.052 45.178 45.100 0.217 0.000 0.898 63 G HN 0.156 nan 8.290 nan 0.000 0.551 64 D N -0.581 119.978 120.400 0.265 0.000 2.349 64 D HA 0.325 4.972 4.640 0.010 0.000 0.215 64 D C 0.781 177.174 176.300 0.155 0.000 1.016 64 D CA 1.110 55.243 54.000 0.223 0.000 0.870 64 D CB 0.625 41.522 40.800 0.162 0.000 0.917 64 D HN 0.518 nan 8.370 nan 0.000 0.524 65 V N 1.961 121.996 119.914 0.203 0.000 2.445 65 V HA 0.367 4.493 4.120 0.010 0.000 0.283 65 V C -0.763 175.352 176.094 0.036 0.000 1.014 65 V CA -0.961 61.365 62.300 0.044 0.000 0.852 65 V CB 0.464 32.413 31.823 0.211 0.000 1.021 65 V HN -0.003 nan 8.190 nan 0.000 0.435 66 F N 0.991 120.870 119.950 -0.118 0.000 2.664 66 F HA 0.934 5.468 4.527 0.011 0.000 0.329 66 F C -0.152 175.500 175.800 -0.246 0.000 1.090 66 F CA -1.026 56.863 58.000 -0.185 0.000 0.978 66 F CB 1.706 40.622 39.000 -0.140 0.000 1.378 66 F HN 0.111 nan 8.300 nan 0.000 0.495 67 T N 1.703 116.241 114.554 -0.027 0.000 2.792 67 T HA 0.592 4.948 4.350 0.010 0.000 0.280 67 T C -1.370 173.316 174.700 -0.022 0.000 0.990 67 T CA -0.639 61.380 62.100 -0.135 0.000 0.960 67 T CB 1.504 70.276 68.868 -0.160 0.000 0.939 67 T HN 0.749 nan 8.240 nan 0.000 0.439 68 V N 4.364 124.239 119.914 -0.064 0.000 2.656 68 V HA 0.536 4.662 4.120 0.010 0.000 0.307 68 V C -1.674 174.378 176.094 -0.070 0.000 1.051 68 V CA -0.896 61.427 62.300 0.038 0.000 0.893 68 V CB 1.440 33.365 31.823 0.171 0.000 0.999 68 V HN 0.880 nan 8.190 nan 0.000 0.426 69 Y N 6.550 126.851 120.300 0.001 0.000 2.504 69 Y HA 0.449 5.005 4.550 0.011 0.000 0.351 69 Y C 0.457 176.348 175.900 -0.015 0.000 0.988 69 Y CA -0.258 57.840 58.100 -0.005 0.000 1.239 69 Y CB 0.939 39.397 38.460 -0.003 0.000 1.128 69 Y HN 0.434 nan 8.280 nan 0.000 0.525 70 L N 4.834 126.079 121.223 0.035 0.000 2.295 70 L HA 0.327 4.673 4.340 0.010 0.000 0.288 70 L C 1.186 177.991 176.870 -0.109 0.000 1.079 70 L CA -0.020 54.785 54.840 -0.057 0.000 0.830 70 L CB 0.075 42.097 42.059 -0.062 0.000 1.200 70 L HN 1.002 nan 8.230 nan 0.000 0.438 71 G N 3.358 112.040 108.800 -0.198 0.000 2.629 71 G HA2 -0.434 3.532 3.960 0.010 0.000 0.313 71 G HA3 -0.434 3.532 3.960 0.010 0.000 0.313 71 G C 0.865 175.828 174.900 0.106 0.000 1.217 71 G CA 0.775 45.821 45.100 -0.090 0.000 0.994 71 G HN 0.753 nan 8.290 nan 0.000 0.549 72 S N 0.343 116.107 115.700 0.107 0.000 2.502 72 S HA 0.300 4.776 4.470 0.010 0.000 0.215 72 S C 0.970 175.694 174.600 0.207 0.000 1.009 72 S CA 0.877 59.175 58.200 0.163 0.000 0.908 72 S CB 0.248 63.519 63.200 0.118 0.000 0.801 72 S HN 1.185 nan 8.310 nan 0.000 0.505 73 R N 2.200 122.757 120.500 0.096 0.000 2.297 73 R HA 0.684 5.030 4.340 0.010 0.000 0.308 73 R C -3.164 173.079 176.300 -0.094 0.000 1.029 73 R CA -1.916 54.200 56.100 0.027 0.000 0.929 73 R CB -0.441 29.845 30.300 -0.025 0.000 1.046 73 R HN 0.105 nan 8.270 nan 0.000 0.461 74 P HA 0.215 nan 4.420 nan 0.000 0.286 74 P C -0.892 176.173 177.300 -0.393 0.000 1.261 74 P CA -0.763 61.847 63.100 -0.817 0.000 0.821 74 P CB 1.541 32.591 31.700 -1.083 0.000 1.013 75 V N -0.111 119.601 119.914 -0.335 0.000 2.876 75 V HA 0.607 4.733 4.120 0.010 0.000 0.312 75 V C -0.710 175.242 176.094 -0.236 0.000 1.085 75 V CA -1.093 61.102 62.300 -0.177 0.000 0.945 75 V CB 2.062 33.903 31.823 0.029 0.000 1.017 75 V HN 0.194 nan 8.190 nan 0.000 0.428 76 V N 3.898 123.682 119.914 -0.218 0.000 2.370 76 V HA 0.463 4.589 4.120 0.010 0.000 0.279 76 V C 0.075 175.934 176.094 -0.392 0.000 1.029 76 V CA -0.383 61.731 62.300 -0.309 0.000 0.870 76 V CB 1.465 33.141 31.823 -0.245 0.000 0.984 76 V HN 0.781 nan 8.190 nan 0.000 0.451 77 V N 6.946 126.438 119.914 -0.702 0.000 2.407 77 V HA 0.432 4.558 4.120 0.010 0.000 0.278 77 V C -0.048 175.615 176.094 -0.719 0.000 1.037 77 V CA -0.483 61.294 62.300 -0.872 0.000 0.900 77 V CB 1.496 32.355 31.823 -1.606 0.000 0.983 77 V HN 0.613 nan 8.190 nan 0.000 0.459 78 L N 4.860 125.825 121.223 -0.430 0.000 2.287 78 L HA 0.574 4.920 4.340 0.010 0.000 0.287 78 L C -0.542 176.239 176.870 -0.148 0.000 1.022 78 L CA -0.181 54.490 54.840 -0.283 0.000 0.814 78 L CB 1.303 43.192 42.059 -0.283 0.000 1.217 78 L HN 0.624 nan 8.230 nan 0.000 0.420 79 C N 1.967 121.234 119.300 -0.054 0.000 2.529 79 C HA 0.953 5.419 4.460 0.010 0.000 0.329 79 C C 0.697 175.738 174.990 0.086 0.000 1.194 79 C CA -0.684 58.368 59.018 0.056 0.000 1.779 79 C CB 1.103 28.928 27.740 0.141 0.000 2.322 79 C HN 1.077 nan 8.230 nan 0.000 0.500 80 G N 1.872 110.737 108.800 0.109 0.000 2.705 80 G HA2 -0.071 3.895 3.960 0.010 0.000 0.686 80 G HA3 -0.071 3.895 3.960 0.010 0.000 0.686 80 G C 0.160 175.124 174.900 0.107 0.000 1.285 80 G CA -0.120 45.055 45.100 0.124 0.000 0.800 80 G HN 0.813 nan 8.290 nan 0.000 0.611 81 T N 0.668 115.307 114.554 0.142 0.000 2.708 81 T HA -0.083 4.273 4.350 0.010 0.000 0.266 81 T C 1.989 176.733 174.700 0.074 0.000 1.037 81 T CA 2.095 64.253 62.100 0.096 0.000 1.146 81 T CB -0.316 68.626 68.868 0.123 0.000 0.865 81 T HN 0.629 nan 8.240 nan 0.000 0.435 82 D N 1.645 122.113 120.400 0.113 0.000 2.092 82 D HA -0.071 4.575 4.640 0.010 0.000 0.193 82 D C 2.425 178.771 176.300 0.076 0.000 0.994 82 D CA 1.482 55.533 54.000 0.086 0.000 0.828 82 D CB -0.623 40.227 40.800 0.084 0.000 0.963 82 D HN 0.415 nan 8.370 nan 0.000 0.450 83 A N 0.654 123.533 122.820 0.098 0.000 1.877 83 A HA -0.138 4.189 4.320 0.010 0.000 0.216 83 A C 2.442 180.077 177.584 0.085 0.000 1.186 83 A CA 0.966 53.098 52.037 0.159 0.000 0.620 83 A CB -0.813 18.281 19.000 0.157 0.000 0.822 83 A HN 0.176 nan 8.150 nan 0.000 0.443 84 I N -0.629 119.938 120.570 -0.005 0.000 2.127 84 I HA -0.322 3.854 4.170 0.010 0.000 0.241 84 I C 2.811 178.864 176.117 -0.106 0.000 1.075 84 I CA 1.655 62.895 61.300 -0.101 0.000 1.334 84 I CB -0.286 37.669 38.000 -0.074 0.000 1.040 84 I HN 0.299 nan 8.210 nan 0.000 0.405 85 R N 0.396 120.873 120.500 -0.038 0.000 2.091 85 R HA -0.200 4.146 4.340 0.010 0.000 0.238 85 R C 2.165 178.463 176.300 -0.003 0.000 1.136 85 R CA 1.609 57.693 56.100 -0.027 0.000 0.959 85 R CB -0.453 29.843 30.300 -0.008 0.000 0.856 85 R HN 0.494 nan 8.270 nan 0.000 0.437 86 E N 0.369 120.599 120.200 0.049 0.000 2.118 86 E HA -0.194 4.162 4.350 0.010 0.000 0.195 86 E C 2.003 178.711 176.600 0.180 0.000 0.992 86 E CA 1.289 57.755 56.400 0.109 0.000 0.804 86 E CB -0.071 29.684 29.700 0.092 0.000 0.741 86 E HN 0.382 nan 8.360 nan 0.000 0.458 87 A N 0.892 123.722 122.820 0.016 0.000 1.855 87 A HA -0.060 4.267 4.320 0.010 0.000 0.213 87 A C 2.150 179.480 177.584 -0.423 0.000 1.195 87 A CA 0.764 52.438 52.037 -0.605 0.000 0.610 87 A CB -0.407 17.627 19.000 -1.611 0.000 0.837 87 A HN 0.090 nan 8.150 nan 0.000 0.444 88 L N -0.436 120.595 121.223 -0.320 0.000 2.095 88 L HA -0.073 4.274 4.340 0.010 0.000 0.204 88 L C 2.376 179.240 176.870 -0.010 0.000 1.080 88 L CA 0.941 55.676 54.840 -0.175 0.000 0.759 88 L CB -0.413 41.520 42.059 -0.209 0.000 0.914 88 L HN 0.282 nan 8.230 nan 0.000 0.439 89 V N -1.162 118.752 119.914 0.000 0.000 2.403 89 V HA -0.096 4.030 4.120 0.010 0.000 0.239 89 V C 1.972 178.105 176.094 0.064 0.000 1.041 89 V CA 1.171 63.493 62.300 0.036 0.000 1.051 89 V CB -0.487 31.349 31.823 0.022 0.000 0.704 89 V HN 0.264 nan 8.190 nan 0.000 0.472 90 D N 0.534 120.976 120.400 0.069 0.000 2.084 90 D HA -0.143 4.503 4.640 0.010 0.000 0.194 90 D C 1.807 178.185 176.300 0.131 0.000 0.990 90 D CA 1.338 55.390 54.000 0.086 0.000 0.826 90 D CB -0.200 40.646 40.800 0.077 0.000 0.971 90 D HN 0.465 nan 8.370 nan 0.000 0.453 91 Q N 0.132 120.058 119.800 0.210 0.000 2.286 91 Q HA 0.429 4.775 4.340 0.010 0.000 0.281 91 Q C 1.314 177.500 176.000 0.310 0.000 0.897 91 Q CA -0.265 55.708 55.803 0.283 0.000 1.023 91 Q CB 0.902 29.912 28.738 0.453 0.000 1.151 91 Q HN 0.123 nan 8.270 nan 0.000 0.445 92 A N 1.325 124.265 122.820 0.200 0.000 1.957 92 A HA -0.361 3.966 4.320 0.010 0.000 0.224 92 A C 2.007 179.703 177.584 0.187 0.000 1.287 92 A CA 2.489 54.630 52.037 0.173 0.000 0.682 92 A CB -0.255 18.819 19.000 0.123 0.000 0.833 92 A HN 0.467 nan 8.150 nan 0.000 0.482 93 E N -0.785 119.503 120.200 0.145 0.000 2.086 93 E HA 0.201 4.557 4.350 0.010 0.000 0.190 93 E C 2.028 178.660 176.600 0.053 0.000 0.975 93 E CA 1.364 57.832 56.400 0.112 0.000 0.813 93 E CB -0.526 29.225 29.700 0.086 0.000 0.768 93 E HN 0.497 nan 8.360 nan 0.000 0.457 94 A N -0.049 122.770 122.820 -0.000 0.000 1.948 94 A HA -0.140 4.186 4.320 0.010 0.000 0.220 94 A C 1.477 178.855 177.584 -0.344 0.000 1.177 94 A CA 1.384 53.295 52.037 -0.209 0.000 0.636 94 A CB -0.754 18.044 19.000 -0.336 0.000 0.815 94 A HN 0.361 nan 8.150 nan 0.000 0.449 95 F N 0.227 120.166 119.950 -0.018 0.000 2.660 95 F HA 0.130 4.663 4.527 0.011 0.000 0.297 95 F C 1.992 177.813 175.800 0.034 0.000 1.132 95 F CA 0.475 58.450 58.000 -0.042 0.000 1.372 95 F CB 0.138 39.060 39.000 -0.129 0.000 1.003 95 F HN 0.250 nan 8.300 nan 0.000 0.524 96 S N -0.983 114.782 115.700 0.108 0.000 2.603 96 S HA 0.168 4.645 4.470 0.010 0.000 0.220 96 S C 1.120 175.570 174.600 -0.250 0.000 0.967 96 S CA 0.005 58.212 58.200 0.011 0.000 0.920 96 S CB -0.541 62.722 63.200 0.105 0.000 0.773 96 S HN 0.196 nan 8.310 nan 0.000 0.529 97 G N 1.004 109.715 108.800 -0.149 0.000 2.448 97 G HA2 0.542 4.508 3.960 0.010 0.000 0.285 97 G HA3 0.542 4.508 3.960 0.010 0.000 0.285 97 G C -0.718 173.966 174.900 -0.360 0.000 1.176 97 G CA -1.016 43.930 45.100 -0.257 0.000 0.852 97 G HN 0.441 nan 8.290 nan 0.000 0.530 98 R N 0.788 121.038 120.500 -0.417 0.000 2.393 98 R HA 0.590 4.937 4.340 0.010 0.000 0.315 98 R C 0.505 176.663 176.300 -0.236 0.000 0.952 98 R CA -0.109 55.732 56.100 -0.432 0.000 0.842 98 R CB 1.013 30.994 30.300 -0.531 0.000 1.163 98 R HN 0.675 nan 8.270 nan 0.000 0.450 99 G N 2.513 111.192 108.800 -0.202 0.000 2.535 99 G HA2 0.349 4.315 3.960 0.010 0.000 0.303 99 G HA3 0.349 4.315 3.960 0.010 0.000 0.303 99 G C -0.950 173.959 174.900 0.015 0.000 1.237 99 G CA -0.849 44.186 45.100 -0.108 0.000 0.986 99 G HN 0.577 nan 8.290 nan 0.000 0.494 100 K N -0.815 119.603 120.400 0.031 0.000 2.095 100 K HA 0.538 4.864 4.320 0.010 0.000 0.252 100 K C -0.613 176.050 176.600 0.106 0.000 0.977 100 K CA -0.491 55.842 56.287 0.076 0.000 0.900 100 K CB 2.160 34.653 32.500 -0.011 0.000 1.060 100 K HN 0.224 nan 8.250 nan 0.000 0.449 101 I N 2.394 123.019 120.570 0.093 0.000 2.330 101 I HA 0.103 4.279 4.170 0.010 0.000 0.289 101 I C 1.161 177.331 176.117 0.090 0.000 1.001 101 I CA -0.492 60.896 61.300 0.147 0.000 1.193 101 I CB 1.589 39.733 38.000 0.240 0.000 1.345 101 I HN 0.887 nan 8.210 nan 0.000 0.461 102 A N 6.283 129.187 122.820 0.141 0.000 1.884 102 A HA -0.198 4.128 4.320 0.010 0.000 0.219 102 A C 2.099 179.875 177.584 0.320 0.000 1.197 102 A CA 2.521 54.665 52.037 0.178 0.000 0.637 102 A CB -0.853 18.226 19.000 0.132 0.000 0.827 102 A HN 0.739 nan 8.150 nan 0.000 0.450 103 V N -1.565 118.540 119.914 0.318 0.000 3.078 103 V HA -0.065 4.061 4.120 0.010 0.000 0.265 103 V C 1.836 177.989 176.094 0.099 0.000 1.122 103 V CA 1.744 64.136 62.300 0.153 0.000 1.141 103 V CB -1.092 30.765 31.823 0.057 0.000 0.735 103 V HN 0.839 nan 8.190 nan 0.000 0.498 104 V N -3.796 116.160 119.914 0.071 0.000 3.502 104 V HA 0.236 4.363 4.120 0.010 0.000 0.288 104 V C 1.931 178.003 176.094 -0.037 0.000 1.461 104 V CA 0.801 63.109 62.300 0.012 0.000 1.029 104 V CB 0.142 31.963 31.823 -0.003 0.000 0.843 104 V HN 0.441 nan 8.190 nan 0.000 0.438 105 D N 2.299 122.663 120.400 -0.061 0.000 2.149 105 D HA -0.107 4.539 4.640 0.010 0.000 0.198 105 D C -0.289 176.021 176.300 0.017 0.000 0.990 105 D CA 2.012 55.964 54.000 -0.079 0.000 0.839 105 D CB -0.740 40.028 40.800 -0.053 0.000 0.948 105 D HN 0.414 nan 8.370 nan 0.000 0.460 106 P HA -0.084 nan 4.420 nan 0.000 0.218 106 P C 1.705 179.094 177.300 0.149 0.000 1.149 106 P CA 0.723 63.913 63.100 0.149 0.000 0.817 106 P CB 0.055 31.889 31.700 0.223 0.000 0.785 107 I N -1.999 118.566 120.570 -0.008 0.000 2.162 107 I HA -0.150 4.026 4.170 0.010 0.000 0.238 107 I C 2.175 178.108 176.117 -0.306 0.000 1.076 107 I CA 1.699 62.819 61.300 -0.299 0.000 1.353 107 I CB -1.653 35.989 38.000 -0.596 0.000 1.063 107 I HN -0.090 nan 8.210 nan 0.000 0.408 108 F N 0.677 120.531 119.950 -0.159 0.000 2.234 108 F HA -0.045 4.487 4.527 0.009 0.000 0.296 108 F C 1.668 177.505 175.800 0.060 0.000 1.089 108 F CA 0.529 58.469 58.000 -0.099 0.000 1.343 108 F CB -0.520 38.302 39.000 -0.296 0.000 1.040 108 F HN 0.178 nan 8.300 nan 0.000 0.498 109 Q N -0.377 119.533 119.800 0.183 0.000 2.422 109 Q HA -0.289 4.058 4.340 0.010 0.000 0.245 109 Q C 1.262 177.401 176.000 0.232 0.000 0.922 109 Q CA 0.494 56.422 55.803 0.210 0.000 1.192 109 Q CB -1.727 27.167 28.738 0.261 0.000 1.641 109 Q HN 0.711 nan 8.270 nan 0.000 0.552 110 G N -2.429 106.479 108.800 0.180 0.000 2.176 110 G HA2 -0.315 3.652 3.960 0.010 0.000 0.232 110 G HA3 -0.315 3.652 3.960 0.010 0.000 0.232 110 G C -0.246 174.634 174.900 -0.034 0.000 0.986 110 G CA 0.212 45.338 45.100 0.044 0.000 0.643 110 G HN 0.310 nan 8.290 nan 0.000 0.522 111 Y N 0.275 120.684 120.300 0.182 0.000 2.480 111 Y HA 0.584 5.139 4.550 0.008 0.000 0.323 111 Y C 1.199 177.240 175.900 0.234 0.000 1.267 111 Y CA 0.268 58.472 58.100 0.174 0.000 1.336 111 Y CB 1.171 39.718 38.460 0.145 0.000 1.361 111 Y HN 1.270 nan 8.280 nan 0.000 0.518 112 G N -0.413 108.587 108.800 0.334 0.000 2.781 112 G HA2 -0.187 3.780 3.960 0.010 0.000 0.683 112 G HA3 -0.187 3.780 3.960 0.010 0.000 0.683 112 G C 0.355 175.367 174.900 0.186 0.000 1.390 112 G CA -0.356 44.898 45.100 0.258 0.000 0.850 112 G HN 0.952 nan 8.290 nan 0.000 0.557 113 V N 1.170 121.176 119.914 0.153 0.000 2.358 113 V HA -0.091 4.035 4.120 0.010 0.000 0.246 113 V C 2.728 178.894 176.094 0.121 0.000 1.047 113 V CA 2.769 65.168 62.300 0.164 0.000 1.035 113 V CB -0.740 31.177 31.823 0.157 0.000 0.658 113 V HN 0.635 nan 8.190 nan 0.000 0.452 114 I N -0.846 119.692 120.570 -0.053 0.000 2.179 114 I HA -0.200 3.977 4.170 0.010 0.000 0.242 114 I C 1.907 177.690 176.117 -0.556 0.000 1.088 114 I CA 1.953 63.023 61.300 -0.382 0.000 1.357 114 I CB -0.364 37.218 38.000 -0.697 0.000 1.051 114 I HN 0.291 nan 8.210 nan 0.000 0.409 115 F N 0.750 120.596 119.950 -0.175 0.000 2.695 115 F HA 0.383 4.916 4.527 0.009 0.000 0.303 115 F C 1.292 177.021 175.800 -0.117 0.000 1.091 115 F CA -0.425 57.464 58.000 -0.186 0.000 1.300 115 F CB -0.257 38.614 39.000 -0.215 0.000 1.071 115 F HN -0.141 nan 8.300 nan 0.000 0.578 116 A N 0.454 123.312 122.820 0.063 0.000 2.332 116 A HA 0.418 4.744 4.320 0.010 0.000 0.258 116 A C 0.282 177.870 177.584 0.006 0.000 1.087 116 A CA -0.202 51.866 52.037 0.052 0.000 0.802 116 A CB 0.302 19.375 19.000 0.121 0.000 1.042 116 A HN 0.253 nan 8.150 nan 0.000 0.489 117 N N -1.006 117.710 118.700 0.027 0.000 0.000 117 N HA 0.571 5.317 4.740 0.010 0.000 0.000 117 N C 0.845 176.442 175.510 0.145 0.000 0.000 117 N CA 0.350 53.411 53.050 0.019 0.000 0.000 117 N CB 1.491 39.942 38.487 -0.060 0.000 0.000 117 N HN 1.131 nan 8.380 nan 0.000 0.000 118 G N 0.258 109.148 108.800 0.149 0.000 2.661 118 G HA2 -0.468 3.498 3.960 0.010 0.000 0.327 118 G HA3 -0.468 3.498 3.960 0.010 0.000 0.327 118 G C 1.002 176.011 174.900 0.182 0.000 1.320 118 G CA 1.800 46.992 45.100 0.153 0.000 0.997 118 G HN 0.770 nan 8.290 nan 0.000 0.543 119 E N -0.278 119.978 120.200 0.093 0.000 2.106 119 E HA -0.048 4.308 4.350 0.010 0.000 0.192 119 E C 2.510 179.131 176.600 0.034 0.000 0.984 119 E CA 1.996 58.429 56.400 0.055 0.000 0.806 119 E CB -0.410 29.312 29.700 0.038 0.000 0.750 119 E HN 0.835 nan 8.360 nan 0.000 0.458 120 R N -1.309 119.217 120.500 0.042 0.000 2.083 120 R HA -0.153 4.193 4.340 0.010 0.000 0.237 120 R C 2.309 178.626 176.300 0.028 0.000 1.137 120 R CA 2.063 58.165 56.100 0.003 0.000 0.951 120 R CB -0.548 29.745 30.300 -0.012 0.000 0.851 120 R HN 0.649 nan 8.270 nan 0.000 0.434 121 W N 1.420 122.683 121.300 -0.061 0.000 2.358 121 W HA -0.130 4.537 4.660 0.012 0.000 0.303 121 W C 2.208 178.713 176.519 -0.022 0.000 1.208 121 W CA 1.590 58.905 57.345 -0.050 0.000 1.274 121 W CB -0.313 29.113 29.460 -0.056 0.000 1.138 121 W HN 0.010 nan 8.180 nan 0.000 0.515 122 R N 0.520 120.832 120.500 -0.313 0.000 2.091 122 R HA -0.133 4.213 4.340 0.010 0.000 0.238 122 R C 2.442 178.537 176.300 -0.343 0.000 1.136 122 R CA 2.266 58.044 56.100 -0.535 0.000 0.959 122 R CB -0.826 29.351 30.300 -0.205 0.000 0.856 122 R HN 0.212 nan 8.270 nan 0.000 0.437 123 A N 0.432 123.154 122.820 -0.164 0.000 1.855 123 A HA -0.113 4.213 4.320 0.010 0.000 0.215 123 A C 2.167 179.730 177.584 -0.034 0.000 1.191 123 A CA 1.280 53.290 52.037 -0.046 0.000 0.613 123 A CB -0.660 18.332 19.000 -0.014 0.000 0.829 123 A HN 0.315 nan 8.150 nan 0.000 0.442 124 L N -1.105 120.026 121.223 -0.154 0.000 2.012 124 L HA -0.201 4.145 4.340 0.010 0.000 0.210 124 L C 2.848 179.744 176.870 0.043 0.000 1.073 124 L CA 1.953 56.741 54.840 -0.087 0.000 0.748 124 L CB -0.475 41.539 42.059 -0.075 0.000 0.891 124 L HN 0.466 nan 8.230 nan 0.000 0.431 125 R N 0.208 120.617 120.500 -0.152 0.000 2.092 125 R HA -0.177 4.169 4.340 0.010 0.000 0.231 125 R C 2.465 178.725 176.300 -0.067 0.000 1.119 125 R CA 1.243 57.258 56.100 -0.142 0.000 0.970 125 R CB -0.073 29.962 30.300 -0.441 0.000 0.864 125 R HN 0.190 nan 8.270 nan 0.000 0.440 126 R N -0.478 119.966 120.500 -0.093 0.000 2.073 126 R HA -0.170 4.176 4.340 0.010 0.000 0.234 126 R C 2.062 178.395 176.300 0.054 0.000 1.134 126 R CA 1.803 57.881 56.100 -0.037 0.000 0.952 126 R CB -0.465 29.807 30.300 -0.047 0.000 0.850 126 R HN 0.252 nan 8.270 nan 0.000 0.433 127 F N 1.038 121.005 119.950 0.027 0.000 2.126 127 F HA -0.195 4.336 4.527 0.008 0.000 0.299 127 F C 2.091 177.916 175.800 0.041 0.000 1.096 127 F CA 2.012 60.050 58.000 0.063 0.000 1.255 127 F CB -0.367 38.789 39.000 0.260 0.000 0.997 127 F HN -0.025 nan 8.300 nan 0.000 0.479 128 S N 0.854 116.819 115.700 0.442 0.000 2.383 128 S HA -0.102 4.374 4.470 0.010 0.000 0.227 128 S C 2.001 176.693 174.600 0.153 0.000 1.026 128 S CA 1.248 59.713 58.200 0.443 0.000 0.981 128 S CB -0.452 62.993 63.200 0.408 0.000 0.818 128 S HN 0.339 nan 8.310 nan 0.000 0.472 129 L N 1.451 122.698 121.223 0.040 0.000 1.938 129 L HA -0.101 4.245 4.340 0.010 0.000 0.212 129 L C 2.829 179.626 176.870 -0.121 0.000 1.085 129 L CA 1.184 56.001 54.840 -0.038 0.000 0.760 129 L CB -1.059 40.971 42.059 -0.049 0.000 0.888 129 L HN 0.293 nan 8.230 nan 0.000 0.433 130 A N -0.150 122.576 122.820 -0.157 0.000 1.920 130 A HA -0.382 3.945 4.320 0.010 0.000 0.229 130 A C 2.287 179.697 177.584 -0.290 0.000 1.516 130 A CA 3.301 55.205 52.037 -0.221 0.000 0.714 130 A CB -1.657 17.185 19.000 -0.263 0.000 0.845 130 A HN 0.556 nan 8.150 nan 0.000 0.493 131 T N 0.219 114.538 114.554 -0.392 0.000 2.569 131 T HA -0.195 4.161 4.350 0.010 0.000 0.263 131 T C 1.893 176.333 174.700 -0.434 0.000 1.074 131 T CA 2.054 63.889 62.100 -0.442 0.000 1.176 131 T CB -0.418 68.094 68.868 -0.594 0.000 0.863 131 T HN 0.535 nan 8.240 nan 0.000 0.410 132 M N 0.645 120.037 119.600 -0.346 0.000 2.549 132 M HA 0.049 4.536 4.480 0.010 0.000 0.260 132 M C 2.186 178.158 176.300 -0.547 0.000 1.076 132 M CA 0.866 55.823 55.300 -0.571 0.000 1.090 132 M CB -0.365 32.118 32.600 -0.195 0.000 1.418 132 M HN 0.036 nan 8.290 nan 0.000 0.486 133 R N 1.021 121.309 120.500 -0.353 0.000 2.323 133 R HA -0.115 4.232 4.340 0.010 0.000 0.198 133 R C 0.131 176.298 176.300 -0.221 0.000 0.988 133 R CA 1.487 57.445 56.100 -0.237 0.000 1.041 133 R CB 0.067 30.265 30.300 -0.170 0.000 0.926 133 R HN 0.609 nan 8.270 nan 0.000 0.476 134 D N -3.605 116.616 120.400 -0.299 0.000 2.574 134 D HA 0.011 4.657 4.640 0.010 0.000 0.166 134 D C 0.758 177.050 176.300 -0.014 0.000 1.445 134 D CA -0.026 53.888 54.000 -0.143 0.000 1.453 134 D CB -0.356 40.386 40.800 -0.097 0.000 1.814 134 D HN 0.061 nan 8.370 nan 0.000 0.327 135 F N 0.879 120.809 119.950 -0.033 0.000 2.574 135 F HA -0.132 4.400 4.527 0.010 0.000 0.630 135 F C 1.323 177.112 175.800 -0.019 0.000 0.496 135 F CA 1.404 59.393 58.000 -0.018 0.000 0.836 135 F CB -1.012 37.990 39.000 0.003 0.000 1.679 135 F HN 0.751 nan 8.300 nan 0.000 0.260 136 G N -1.088 107.808 108.800 0.159 0.000 2.331 136 G HA2 0.354 4.320 3.960 0.010 0.000 0.479 136 G HA3 0.354 4.320 3.960 0.010 0.000 0.479 136 G C -0.114 174.819 174.900 0.056 0.000 1.262 136 G CA 0.167 45.314 45.100 0.078 0.000 1.029 136 G HN 0.986 nan 8.290 nan 0.000 0.487 137 M N -0.115 119.505 119.600 0.033 0.000 2.595 137 M HA 0.626 5.113 4.480 0.010 0.000 0.248 137 M C 2.117 178.429 176.300 0.020 0.000 1.119 137 M CA 2.377 57.690 55.300 0.022 0.000 1.079 137 M CB -0.486 32.121 32.600 0.011 0.000 1.472 137 M HN 2.246 nan 8.290 nan 0.000 0.501 138 G N -1.078 107.734 108.800 0.021 0.000 2.597 138 G HA2 0.249 4.215 3.960 0.010 0.000 0.196 138 G HA3 0.249 4.215 3.960 0.010 0.000 0.196 138 G C 0.710 175.616 174.900 0.011 0.000 1.176 138 G CA -0.025 45.082 45.100 0.013 0.000 0.747 138 G HN 0.553 nan 8.290 nan 0.000 0.821 139 K N 1.204 121.615 120.400 0.017 0.000 2.414 139 K HA 0.259 4.586 4.320 0.010 0.000 0.272 139 K C 0.296 176.905 176.600 0.014 0.000 0.993 139 K CA -0.355 55.929 56.287 -0.005 0.000 0.964 139 K CB 0.567 33.072 32.500 0.008 0.000 0.925 139 K HN 0.043 nan 8.250 nan 0.000 0.487 140 R N 1.199 121.678 120.500 -0.036 0.000 2.539 140 R HA 0.062 4.408 4.340 0.010 0.000 0.275 140 R C -0.254 176.094 176.300 0.080 0.000 1.077 140 R CA -0.111 55.990 56.100 0.003 0.000 1.097 140 R CB 0.849 31.132 30.300 -0.029 0.000 1.018 140 R HN 0.808 nan 8.270 nan 0.000 0.483 141 S N 0.960 116.741 115.700 0.135 0.000 2.690 141 S HA 0.144 4.620 4.470 0.010 0.000 0.291 141 S C 1.208 175.938 174.600 0.217 0.000 1.138 141 S CA -1.027 57.315 58.200 0.236 0.000 1.013 141 S CB 1.760 65.045 63.200 0.141 0.000 1.053 141 S HN 0.339 nan 8.310 nan 0.000 0.539 142 V N 1.340 121.400 119.914 0.244 0.000 2.332 142 V HA -0.156 3.970 4.120 0.010 0.000 0.248 142 V C 2.787 178.940 176.094 0.099 0.000 1.055 142 V CA 2.411 64.820 62.300 0.182 0.000 1.038 142 V CB -1.133 30.765 31.823 0.126 0.000 0.651 142 V HN 1.054 nan 8.190 nan 0.000 0.450 143 E N 0.033 120.275 120.200 0.070 0.000 2.077 143 E HA -0.261 4.095 4.350 0.010 0.000 0.193 143 E C 2.171 178.798 176.600 0.044 0.000 0.989 143 E CA 1.579 58.005 56.400 0.042 0.000 0.800 143 E CB -0.066 29.657 29.700 0.039 0.000 0.746 143 E HN 0.715 nan 8.360 nan 0.000 0.452 144 E N 0.163 120.398 120.200 0.060 0.000 2.058 144 E HA -0.210 4.146 4.350 0.010 0.000 0.194 144 E C 2.323 178.956 176.600 0.055 0.000 0.997 144 E CA 1.114 57.545 56.400 0.052 0.000 0.801 144 E CB -0.042 29.689 29.700 0.052 0.000 0.746 144 E HN 0.182 nan 8.360 nan 0.000 0.450 145 R N 0.465 121.007 120.500 0.071 0.000 2.094 145 R HA -0.159 4.187 4.340 0.010 0.000 0.239 145 R C 2.436 178.791 176.300 0.091 0.000 1.137 145 R CA 1.510 57.657 56.100 0.079 0.000 0.943 145 R CB -0.412 29.948 30.300 0.100 0.000 0.850 145 R HN 0.201 nan 8.270 nan 0.000 0.433 146 I N 0.877 121.486 120.570 0.065 0.000 2.335 146 I HA -0.313 3.863 4.170 0.010 0.000 0.251 146 I C 2.390 178.502 176.117 -0.007 0.000 1.129 146 I CA 1.367 62.671 61.300 0.006 0.000 1.402 146 I CB -0.311 37.608 38.000 -0.135 0.000 1.069 146 I HN 0.299 nan 8.210 nan 0.000 0.424 147 Q N 0.166 119.973 119.800 0.011 0.000 2.079 147 Q HA -0.260 4.086 4.340 0.010 0.000 0.200 147 Q C 2.127 178.177 176.000 0.083 0.000 0.974 147 Q CA 1.529 57.349 55.803 0.028 0.000 0.840 147 Q CB -0.132 28.624 28.738 0.030 0.000 0.898 147 Q HN 0.363 nan 8.270 nan 0.000 0.430 148 E N 1.441 121.693 120.200 0.086 0.000 2.051 148 E HA -0.228 4.128 4.350 0.010 0.000 0.192 148 E C 1.705 178.390 176.600 0.142 0.000 0.991 148 E CA 1.410 57.865 56.400 0.091 0.000 0.799 148 E CB -0.074 29.663 29.700 0.062 0.000 0.748 148 E HN 0.164 nan 8.360 nan 0.000 0.449 149 E N 0.048 120.369 120.200 0.202 0.000 2.118 149 E HA -0.134 4.223 4.350 0.010 0.000 0.195 149 E C 1.808 178.645 176.600 0.394 0.000 0.992 149 E CA 1.553 58.137 56.400 0.307 0.000 0.804 149 E CB -0.615 29.349 29.700 0.439 0.000 0.741 149 E HN 0.329 nan 8.360 nan 0.000 0.458 150 A N 0.683 123.769 122.820 0.445 0.000 1.902 150 A HA -0.191 4.136 4.320 0.010 0.000 0.217 150 A C 2.288 180.024 177.584 0.253 0.000 1.181 150 A CA 1.737 54.040 52.037 0.443 0.000 0.623 150 A CB -0.578 18.598 19.000 0.293 0.000 0.818 150 A HN 0.245 nan 8.150 nan 0.000 0.443 151 R N -0.545 120.066 120.500 0.185 0.000 2.070 151 R HA -0.169 4.177 4.340 0.010 0.000 0.232 151 R C 2.254 178.642 176.300 0.146 0.000 1.138 151 R CA 2.056 58.239 56.100 0.138 0.000 0.936 151 R CB -0.862 29.497 30.300 0.098 0.000 0.839 151 R HN 0.546 nan 8.270 nan 0.000 0.429 152 C N 0.901 120.292 119.300 0.152 0.000 2.391 152 C HA -0.181 4.285 4.460 0.010 0.000 0.276 152 C C 2.644 177.803 174.990 0.282 0.000 1.217 152 C CA 0.856 59.978 59.018 0.173 0.000 1.766 152 C CB -1.187 26.624 27.740 0.119 0.000 2.046 152 C HN 0.620 nan 8.230 nan 0.000 0.475 153 L N 0.945 122.322 121.223 0.257 0.000 2.046 153 L HA -0.075 4.271 4.340 0.010 0.000 0.208 153 L C 2.426 179.302 176.870 0.010 0.000 1.077 153 L CA 1.944 56.832 54.840 0.080 0.000 0.747 153 L CB -0.688 41.344 42.059 -0.044 0.000 0.896 153 L HN 0.219 nan 8.230 nan 0.000 0.432 154 V N -0.338 119.644 119.914 0.113 0.000 2.427 154 V HA -0.248 3.879 4.120 0.010 0.000 0.248 154 V C 2.573 178.788 176.094 0.202 0.000 1.051 154 V CA 1.850 64.280 62.300 0.216 0.000 1.048 154 V CB -0.688 31.297 31.823 0.270 0.000 0.666 154 V HN 0.528 nan 8.190 nan 0.000 0.456 155 E N 0.030 120.316 120.200 0.142 0.000 2.038 155 E HA -0.297 4.059 4.350 0.010 0.000 0.195 155 E C 2.280 178.937 176.600 0.095 0.000 1.000 155 E CA 1.616 58.086 56.400 0.116 0.000 0.803 155 E CB -0.050 29.712 29.700 0.102 0.000 0.750 155 E HN 0.559 nan 8.360 nan 0.000 0.448 156 E N 0.639 120.896 120.200 0.095 0.000 2.085 156 E HA -0.165 4.191 4.350 0.010 0.000 0.194 156 E C 1.933 178.478 176.600 -0.091 0.000 0.994 156 E CA 1.062 57.482 56.400 0.033 0.000 0.801 156 E CB -0.187 29.535 29.700 0.036 0.000 0.743 156 E HN 0.262 nan 8.360 nan 0.000 0.453 157 L N -0.153 120.967 121.223 -0.173 0.000 2.376 157 L HA -0.005 4.341 4.340 0.010 0.000 0.219 157 L C 2.461 179.275 176.870 -0.094 0.000 1.133 157 L CA 0.497 55.134 54.840 -0.338 0.000 0.816 157 L CB -0.225 41.335 42.059 -0.831 0.000 0.933 157 L HN 0.067 nan 8.230 nan 0.000 0.449 158 R N 0.485 121.052 120.500 0.112 0.000 2.062 158 R HA -0.122 4.224 4.340 0.010 0.000 0.229 158 R C 2.177 178.531 176.300 0.091 0.000 1.128 158 R CA 1.050 57.264 56.100 0.191 0.000 0.960 158 R CB -0.221 30.180 30.300 0.169 0.000 0.855 158 R HN 0.269 nan 8.270 nan 0.000 0.432 159 K N 0.339 120.767 120.400 0.047 0.000 2.160 159 K HA -0.113 4.214 4.320 0.010 0.000 0.206 159 K C 1.935 178.543 176.600 0.012 0.000 1.047 159 K CA 1.344 57.647 56.287 0.026 0.000 0.930 159 K CB -0.172 32.339 32.500 0.018 0.000 0.720 159 K HN -0.037 nan 8.250 nan 0.000 0.450 160 S N 0.425 116.121 115.700 -0.007 0.000 2.607 160 S HA -0.003 4.473 4.470 0.010 0.000 0.224 160 S C -0.231 174.376 174.600 0.013 0.000 0.969 160 S CA 0.248 58.438 58.200 -0.017 0.000 0.927 160 S CB -0.227 62.939 63.200 -0.056 0.000 0.772 160 S HN 0.185 nan 8.310 nan 0.000 0.533 161 K N 0.388 120.813 120.400 0.042 0.000 3.139 161 K HA -0.221 4.105 4.320 0.010 0.000 0.261 161 K C 0.682 177.317 176.600 0.058 0.000 0.895 161 K CA 0.620 56.941 56.287 0.058 0.000 0.664 161 K CB -2.082 30.441 32.500 0.039 0.000 1.388 161 K HN 0.547 nan 8.250 nan 0.000 0.472 162 G N -2.231 106.612 108.800 0.071 0.000 2.132 162 G HA2 -0.151 3.815 3.960 0.010 0.000 0.228 162 G HA3 -0.151 3.815 3.960 0.010 0.000 0.228 162 G C 0.133 175.048 174.900 0.025 0.000 1.000 162 G CA -0.124 45.016 45.100 0.066 0.000 0.693 162 G HN 0.843 nan 8.290 nan 0.000 0.515 163 A N -0.143 122.682 122.820 0.009 0.000 2.293 163 A HA 0.791 5.117 4.320 0.010 0.000 0.302 163 A C 0.750 178.312 177.584 -0.036 0.000 1.119 163 A CA -0.562 51.466 52.037 -0.015 0.000 0.823 163 A CB 0.644 19.631 19.000 -0.020 0.000 1.097 163 A HN 0.863 nan 8.150 nan 0.000 0.491 164 L N 1.879 123.074 121.223 -0.047 0.000 2.584 164 L HA 0.188 4.535 4.340 0.010 0.000 0.272 164 L C -0.286 176.530 176.870 -0.089 0.000 1.195 164 L CA 0.119 54.917 54.840 -0.069 0.000 0.920 164 L CB -0.315 41.708 42.059 -0.059 0.000 1.173 164 L HN 0.727 nan 8.230 nan 0.000 0.489 165 L N 1.468 122.618 121.223 -0.122 0.000 2.301 165 L HA 0.678 5.024 4.340 0.010 0.000 0.249 165 L C -0.788 175.941 176.870 -0.235 0.000 1.069 165 L CA -0.767 53.978 54.840 -0.159 0.000 0.865 165 L CB 1.469 43.435 42.059 -0.155 0.000 1.467 165 L HN 0.348 nan 8.230 nan 0.000 0.419 166 D N 0.377 120.612 120.400 -0.276 0.000 2.462 166 D HA 0.195 4.841 4.640 0.010 0.000 0.245 166 D C -0.461 175.571 176.300 -0.448 0.000 1.122 166 D CA -0.365 53.412 54.000 -0.373 0.000 0.864 166 D CB 1.206 41.834 40.800 -0.288 0.000 1.098 166 D HN 0.776 nan 8.370 nan 0.000 0.541 167 N N 2.394 120.739 118.700 -0.591 0.000 2.521 167 N HA -0.104 4.642 4.740 0.010 0.000 0.188 167 N C 1.109 176.094 175.510 -0.874 0.000 1.146 167 N CA 0.163 52.715 53.050 -0.830 0.000 0.893 167 N CB -0.280 37.548 38.487 -1.098 0.000 0.975 167 N HN 0.243 nan 8.380 nan 0.000 0.451 168 T N 0.887 115.086 114.554 -0.592 0.000 2.720 168 T HA -0.139 4.217 4.350 0.010 0.000 0.268 168 T C 1.674 175.951 174.700 -0.704 0.000 1.037 168 T CA 1.197 62.959 62.100 -0.563 0.000 1.144 168 T CB -0.204 68.438 68.868 -0.376 0.000 0.864 168 T HN 0.274 nan 8.240 nan 0.000 0.444 169 L N 0.345 121.272 121.223 -0.493 0.000 2.162 169 L HA 0.257 4.603 4.340 0.010 0.000 0.205 169 L C 2.137 178.797 176.870 -0.350 0.000 1.086 169 L CA 1.244 55.867 54.840 -0.362 0.000 0.778 169 L CB -0.614 41.302 42.059 -0.237 0.000 0.928 169 L HN 0.193 nan 8.230 nan 0.000 0.446 170 L N -1.165 119.781 121.223 -0.462 0.000 2.012 170 L HA -0.240 4.106 4.340 0.010 0.000 0.210 170 L C 2.488 179.171 176.870 -0.311 0.000 1.073 170 L CA 1.399 55.941 54.840 -0.497 0.000 0.748 170 L CB -0.583 41.053 42.059 -0.706 0.000 0.891 170 L HN 0.252 nan 8.230 nan 0.000 0.431 171 F N -0.669 119.049 119.950 -0.387 0.000 2.234 171 F HA -0.178 4.355 4.527 0.010 0.000 0.299 171 F C 2.714 178.415 175.800 -0.164 0.000 1.087 171 F CA 0.847 58.661 58.000 -0.310 0.000 1.340 171 F CB -1.215 37.626 39.000 -0.265 0.000 1.031 171 F HN 0.182 nan 8.300 nan 0.000 0.500 172 H N -0.911 118.110 119.070 -0.082 0.000 2.456 172 H HA -0.035 4.527 4.556 0.011 0.000 0.296 172 H C 2.329 177.634 175.328 -0.039 0.000 1.079 172 H CA 1.164 57.041 56.048 -0.286 0.000 1.322 172 H CB -0.510 28.665 29.762 -0.978 0.000 1.388 172 H HN 0.130 nan 8.280 nan 0.000 0.538 173 S N 0.678 116.457 115.700 0.131 0.000 2.362 173 S HA -0.029 4.447 4.470 0.010 0.000 0.221 173 S C 2.330 177.167 174.600 0.396 0.000 1.032 173 S CA 0.839 59.237 58.200 0.330 0.000 0.973 173 S CB -0.054 63.343 63.200 0.327 0.000 0.849 173 S HN 0.560 nan 8.310 nan 0.000 0.465 174 I N 1.843 122.535 120.570 0.202 0.000 2.315 174 I HA -0.137 4.040 4.170 0.010 0.000 0.248 174 I C 2.384 178.634 176.117 0.221 0.000 1.117 174 I CA 1.803 63.185 61.300 0.137 0.000 1.404 174 I CB -1.521 36.298 38.000 -0.303 0.000 1.071 174 I HN 0.339 nan 8.210 nan 0.000 0.419 175 T N -0.705 113.994 114.554 0.242 0.000 2.777 175 T HA -0.060 4.296 4.350 0.010 0.000 0.266 175 T C 1.978 176.920 174.700 0.404 0.000 1.040 175 T CA 1.554 63.853 62.100 0.331 0.000 1.141 175 T CB -0.725 68.343 68.868 0.335 0.000 0.868 175 T HN 0.438 nan 8.240 nan 0.000 0.444 176 S N 2.249 118.251 115.700 0.502 0.000 2.383 176 S HA -0.077 4.399 4.470 0.010 0.000 0.227 176 S C 2.123 177.063 174.600 0.566 0.000 1.026 176 S CA 0.923 59.487 58.200 0.607 0.000 0.981 176 S CB -0.589 63.011 63.200 0.666 0.000 0.818 176 S HN 0.469 nan 8.310 nan 0.000 0.472 177 N N 1.614 120.618 118.700 0.506 0.000 2.149 177 N HA -0.019 4.727 4.740 0.010 0.000 0.188 177 N C 1.504 177.200 175.510 0.309 0.000 1.019 177 N CA 0.835 54.126 53.050 0.401 0.000 0.857 177 N CB -0.379 38.296 38.487 0.312 0.000 0.997 177 N HN 0.288 nan 8.380 nan 0.000 0.426 178 I N 1.087 121.837 120.570 0.301 0.000 2.252 178 I HA -0.176 4.001 4.170 0.010 0.000 0.245 178 I C 1.946 178.153 176.117 0.151 0.000 1.102 178 I CA 0.804 62.244 61.300 0.234 0.000 1.385 178 I CB -0.858 37.296 38.000 0.256 0.000 1.064 178 I HN 0.052 nan 8.210 nan 0.000 0.414 179 I N 0.403 121.042 120.570 0.115 0.000 2.394 179 I HA -0.227 3.949 4.170 0.010 0.000 0.251 179 I C 2.846 178.858 176.117 -0.175 0.000 1.136 179 I CA 0.957 62.175 61.300 -0.137 0.000 1.425 179 I CB -1.440 36.317 38.000 -0.404 0.000 1.079 179 I HN 0.258 nan 8.210 nan 0.000 0.425 180 C N 0.167 119.565 119.300 0.163 0.000 2.462 180 C HA -0.126 4.340 4.460 0.010 0.000 0.278 180 C C 3.308 178.391 174.990 0.155 0.000 1.253 180 C CA 1.325 60.510 59.018 0.277 0.000 1.713 180 C CB -0.865 27.318 27.740 0.739 0.000 2.049 180 C HN 0.526 nan 8.230 nan 0.000 0.477 181 S N 0.428 116.226 115.700 0.164 0.000 2.372 181 S HA -0.180 4.296 4.470 0.010 0.000 0.227 181 S C 1.597 176.243 174.600 0.077 0.000 1.044 181 S CA 1.806 60.070 58.200 0.105 0.000 1.050 181 S CB -0.358 62.904 63.200 0.104 0.000 0.901 181 S HN 0.559 nan 8.310 nan 0.000 0.447 182 I N 0.240 120.863 120.570 0.088 0.000 2.252 182 I HA -0.090 4.086 4.170 0.010 0.000 0.245 182 I C 2.041 178.244 176.117 0.143 0.000 1.102 182 I CA 0.915 62.326 61.300 0.184 0.000 1.385 182 I CB -0.121 37.987 38.000 0.179 0.000 1.064 182 I HN 0.203 nan 8.210 nan 0.000 0.414 183 V N -0.640 119.217 119.914 -0.096 0.000 2.825 183 V HA -0.044 4.082 4.120 0.010 0.000 0.246 183 V C 1.357 177.366 176.094 -0.142 0.000 1.068 183 V CA 1.177 63.342 62.300 -0.226 0.000 1.088 183 V CB -0.137 31.276 31.823 -0.684 0.000 0.733 183 V HN 0.245 nan 8.190 nan 0.000 0.468 184 F N 0.265 120.336 119.950 0.202 0.000 2.682 184 F HA 0.520 5.053 4.527 0.010 0.000 0.308 184 F C 1.905 177.876 175.800 0.284 0.000 1.093 184 F CA -0.026 58.127 58.000 0.254 0.000 1.244 184 F CB -0.477 38.731 39.000 0.346 0.000 1.052 184 F HN 0.203 nan 8.300 nan 0.000 0.573 185 G N 1.340 110.309 108.800 0.283 0.000 2.168 185 G HA2 -0.315 3.651 3.960 0.010 0.000 0.257 185 G HA3 -0.315 3.651 3.960 0.010 0.000 0.257 185 G C 0.326 175.277 174.900 0.085 0.000 0.997 185 G CA 0.847 46.030 45.100 0.139 0.000 0.708 185 G HN 0.499 nan 8.290 nan 0.000 0.520 186 K N -1.120 119.348 120.400 0.112 0.000 2.480 186 K HA 0.782 5.108 4.320 0.010 0.000 0.258 186 K C 0.050 176.554 176.600 -0.159 0.000 0.990 186 K CA -1.058 55.183 56.287 -0.077 0.000 0.857 186 K CB 1.727 34.117 32.500 -0.182 0.000 1.384 186 K HN 0.488 nan 8.250 nan 0.000 0.446 187 R N -0.150 120.150 120.500 -0.333 0.000 3.029 187 R HA 0.639 4.985 4.340 0.010 0.000 0.239 187 R C -1.316 174.522 176.300 -0.770 0.000 1.351 187 R CA -0.813 55.073 56.100 -0.355 0.000 1.052 187 R CB 0.981 31.196 30.300 -0.142 0.000 1.354 187 R HN 0.447 nan 8.270 nan 0.000 0.499 188 F N -0.535 119.189 119.950 -0.378 0.000 2.569 188 F HA 0.258 4.791 4.527 0.010 0.000 0.312 188 F C -0.372 175.068 175.800 -0.599 0.000 1.109 188 F CA -0.817 56.827 58.000 -0.593 0.000 0.919 188 F CB 2.273 40.522 39.000 -1.252 0.000 1.211 188 F HN 0.675 nan 8.300 nan 0.000 0.446 189 D N 0.749 121.009 120.400 -0.233 0.000 2.423 189 D HA 0.003 4.649 4.640 0.010 0.000 0.238 189 D C 0.411 176.632 176.300 -0.131 0.000 1.142 189 D CA 0.276 54.123 54.000 -0.255 0.000 0.884 189 D CB 0.641 41.376 40.800 -0.108 0.000 1.199 189 D HN 0.422 nan 8.370 nan 0.000 0.438 190 Y N 1.229 121.568 120.300 0.066 0.000 2.632 190 Y HA 0.064 4.620 4.550 0.010 0.000 0.301 190 Y C 1.322 177.299 175.900 0.129 0.000 1.172 190 Y CA 0.389 58.565 58.100 0.127 0.000 1.328 190 Y CB 0.115 38.604 38.460 0.049 0.000 1.016 190 Y HN 0.278 nan 8.280 nan 0.000 0.529 191 K N -0.429 120.097 120.400 0.209 0.000 2.438 191 K HA 0.051 4.377 4.320 0.010 0.000 0.206 191 K C -0.269 176.412 176.600 0.135 0.000 1.081 191 K CA 0.013 56.387 56.287 0.145 0.000 1.053 191 K CB 0.357 32.912 32.500 0.092 0.000 0.908 191 K HN 0.118 nan 8.250 nan 0.000 0.556 192 D N 3.165 123.672 120.400 0.178 0.000 2.402 192 D HA -0.009 4.638 4.640 0.010 0.000 0.268 192 D C -1.769 174.634 176.300 0.171 0.000 1.294 192 D CA -1.402 52.701 54.000 0.172 0.000 0.945 192 D CB 1.384 42.303 40.800 0.198 0.000 1.112 192 D HN -0.052 nan 8.370 nan 0.000 0.517 193 P HA -0.133 nan 4.420 nan 0.000 0.217 193 P C 1.488 178.793 177.300 0.009 0.000 1.151 193 P CA 0.474 63.599 63.100 0.042 0.000 0.828 193 P CB 0.175 31.889 31.700 0.024 0.000 0.788 194 V N -2.080 117.842 119.914 0.013 0.000 2.871 194 V HA -0.120 4.006 4.120 0.010 0.000 0.256 194 V C 1.949 177.973 176.094 -0.116 0.000 1.082 194 V CA 0.989 63.260 62.300 -0.048 0.000 1.105 194 V CB -1.428 30.375 31.823 -0.035 0.000 0.713 194 V HN -0.088 nan 8.190 nan 0.000 0.473 195 F N 1.355 121.154 119.950 -0.252 0.000 2.046 195 F HA -0.108 4.425 4.527 0.010 0.000 0.297 195 F C 1.919 177.574 175.800 -0.241 0.000 1.123 195 F CA 2.363 60.130 58.000 -0.388 0.000 1.199 195 F CB -0.584 38.214 39.000 -0.336 0.000 0.972 195 F HN 0.161 nan 8.300 nan 0.000 0.474 196 L N 0.137 121.190 121.223 -0.283 0.000 2.187 196 L HA -0.218 4.128 4.340 0.010 0.000 0.213 196 L C 2.721 179.443 176.870 -0.247 0.000 1.100 196 L CA 1.479 56.125 54.840 -0.324 0.000 0.765 196 L CB -0.657 41.335 42.059 -0.111 0.000 0.904 196 L HN 0.232 nan 8.230 nan 0.000 0.437 197 R N 0.466 120.849 120.500 -0.194 0.000 2.073 197 R HA -0.107 4.239 4.340 0.010 0.000 0.229 197 R C 2.291 178.485 176.300 -0.178 0.000 1.120 197 R CA 1.015 57.027 56.100 -0.147 0.000 0.967 197 R CB -0.009 30.225 30.300 -0.111 0.000 0.862 197 R HN 0.311 nan 8.270 nan 0.000 0.436 198 L N 0.691 121.753 121.223 -0.268 0.000 2.072 198 L HA -0.173 4.173 4.340 0.010 0.000 0.205 198 L C 2.558 179.300 176.870 -0.213 0.000 1.079 198 L CA 0.623 55.290 54.840 -0.288 0.000 0.752 198 L CB -0.595 41.178 42.059 -0.478 0.000 0.906 198 L HN 0.311 nan 8.230 nan 0.000 0.436 199 L N 0.399 121.418 121.223 -0.340 0.000 1.987 199 L HA -0.360 3.986 4.340 0.010 0.000 0.230 199 L C 2.391 179.305 176.870 0.074 0.000 1.089 199 L CA 2.359 57.096 54.840 -0.172 0.000 0.802 199 L CB -0.873 40.910 42.059 -0.461 0.000 0.905 199 L HN 0.376 nan 8.230 nan 0.000 0.441 200 D N -0.565 119.807 120.400 -0.046 0.000 2.116 200 D HA -0.220 4.427 4.640 0.010 0.000 0.193 200 D C 2.047 178.376 176.300 0.048 0.000 0.998 200 D CA 1.005 55.009 54.000 0.007 0.000 0.836 200 D CB -0.272 40.504 40.800 -0.041 0.000 0.951 200 D HN 0.179 nan 8.370 nan 0.000 0.449 201 L N -0.206 121.024 121.223 0.012 0.000 2.017 201 L HA -0.097 4.249 4.340 0.010 0.000 0.208 201 L C 2.172 179.050 176.870 0.013 0.000 1.073 201 L CA 1.428 56.266 54.840 -0.002 0.000 0.745 201 L CB -0.877 41.163 42.059 -0.032 0.000 0.894 201 L HN 0.031 nan 8.230 nan 0.000 0.432 202 F N -1.240 118.641 119.950 -0.115 0.000 2.102 202 F HA -0.269 4.265 4.527 0.010 0.000 0.298 202 F C 2.023 177.619 175.800 -0.340 0.000 1.105 202 F CA 1.452 59.312 58.000 -0.233 0.000 1.239 202 F CB -0.206 38.667 39.000 -0.211 0.000 0.991 202 F HN 0.055 nan 8.300 nan 0.000 0.474 203 F N 0.413 120.263 119.950 -0.166 0.000 2.407 203 F HA -0.093 4.440 4.527 0.011 0.000 0.299 203 F C 2.524 178.261 175.800 -0.105 0.000 1.097 203 F CA 1.099 59.025 58.000 -0.124 0.000 1.422 203 F CB -0.792 38.104 39.000 -0.173 0.000 1.067 203 F HN 0.094 nan 8.300 nan 0.000 0.539 204 Q N 0.094 119.910 119.800 0.026 0.000 2.170 204 Q HA -0.161 4.185 4.340 0.010 0.000 0.203 204 Q C 2.141 178.083 176.000 -0.097 0.000 0.976 204 Q CA 1.696 57.496 55.803 -0.005 0.000 0.858 204 Q CB -0.010 28.719 28.738 -0.014 0.000 0.907 204 Q HN 0.349 nan 8.270 nan 0.000 0.433 205 S N 0.428 115.960 115.700 -0.280 0.000 2.356 205 S HA -0.134 4.342 4.470 0.010 0.000 0.223 205 S C 1.508 175.924 174.600 -0.307 0.000 1.032 205 S CA 1.250 59.238 58.200 -0.354 0.000 1.005 205 S CB -0.459 62.398 63.200 -0.570 0.000 0.867 205 S HN 0.358 nan 8.310 nan 0.000 0.449 206 F N 2.723 122.513 119.950 -0.266 0.000 2.120 206 F HA -0.177 4.356 4.527 0.010 0.000 0.300 206 F C 2.923 178.666 175.800 -0.095 0.000 1.095 206 F CA 1.242 59.104 58.000 -0.231 0.000 1.249 206 F CB -1.230 37.584 39.000 -0.309 0.000 0.995 206 F HN 0.257 nan 8.300 nan 0.000 0.480 207 S N -0.037 115.737 115.700 0.124 0.000 2.406 207 S HA -0.100 4.376 4.470 0.010 0.000 0.228 207 S C 2.007 176.649 174.600 0.070 0.000 1.020 207 S CA 0.853 59.112 58.200 0.099 0.000 0.965 207 S CB -0.986 62.272 63.200 0.097 0.000 0.798 207 S HN 0.392 nan 8.310 nan 0.000 0.488 208 L N 0.820 122.064 121.223 0.034 0.000 2.056 208 L HA 0.033 4.379 4.340 0.010 0.000 0.207 208 L C 2.521 179.421 176.870 0.051 0.000 1.078 208 L CA 1.176 56.034 54.840 0.030 0.000 0.749 208 L CB -0.630 41.424 42.059 -0.009 0.000 0.901 208 L HN 0.266 nan 8.230 nan 0.000 0.433 209 I N -0.229 120.373 120.570 0.053 0.000 2.335 209 I HA -0.252 3.924 4.170 0.010 0.000 0.251 209 I C 1.978 178.168 176.117 0.121 0.000 1.129 209 I CA 1.556 62.914 61.300 0.097 0.000 1.402 209 I CB -0.153 37.926 38.000 0.132 0.000 1.069 209 I HN 0.318 nan 8.210 nan 0.000 0.424 210 S N -0.787 114.979 115.700 0.110 0.000 2.575 210 S HA 0.187 4.664 4.470 0.010 0.000 0.237 210 S C 0.720 175.396 174.600 0.127 0.000 0.975 210 S CA -0.507 57.763 58.200 0.117 0.000 0.960 210 S CB -0.463 62.788 63.200 0.085 0.000 0.822 210 S HN 0.344 nan 8.310 nan 0.000 0.472 211 S N 0.815 116.590 115.700 0.125 0.000 2.608 211 S HA 0.396 4.872 4.470 0.010 0.000 0.261 211 S C 0.649 175.368 174.600 0.197 0.000 1.314 211 S CA -0.652 57.639 58.200 0.151 0.000 0.992 211 S CB -0.005 63.273 63.200 0.129 0.000 0.935 211 S HN 0.244 nan 8.310 nan 0.000 0.564 212 F N 1.672 121.663 119.950 0.069 0.000 2.102 212 F HA -0.059 4.475 4.527 0.011 0.000 0.298 212 F C 2.606 178.462 175.800 0.093 0.000 1.105 212 F CA 2.004 60.046 58.000 0.069 0.000 1.239 212 F CB -1.059 37.974 39.000 0.055 0.000 0.991 212 F HN 0.627 nan 8.300 nan 0.000 0.474 213 S N -0.364 115.410 115.700 0.124 0.000 2.380 213 S HA -0.237 4.239 4.470 0.010 0.000 0.229 213 S C 2.187 176.814 174.600 0.045 0.000 1.043 213 S CA 1.701 59.931 58.200 0.049 0.000 1.038 213 S CB -0.588 62.685 63.200 0.122 0.000 0.872 213 S HN 0.460 nan 8.310 nan 0.000 0.456 214 S N 0.794 116.536 115.700 0.070 0.000 2.461 214 S HA 0.016 4.492 4.470 0.010 0.000 0.228 214 S C 1.814 176.484 174.600 0.117 0.000 1.005 214 S CA 0.464 58.733 58.200 0.115 0.000 0.942 214 S CB -0.097 63.167 63.200 0.107 0.000 0.776 214 S HN 0.541 nan 8.310 nan 0.000 0.514 215 Q N 0.260 120.064 119.800 0.007 0.000 2.269 215 Q HA 0.068 4.414 4.340 0.010 0.000 0.201 215 Q C 1.979 177.891 176.000 -0.147 0.000 0.946 215 Q CA 0.749 56.519 55.803 -0.054 0.000 0.877 215 Q CB -0.063 28.623 28.738 -0.086 0.000 0.963 215 Q HN 0.346 nan 8.270 nan 0.000 0.472 216 V N 0.235 120.019 119.914 -0.217 0.000 2.548 216 V HA -0.193 3.933 4.120 0.010 0.000 0.249 216 V C 1.747 177.865 176.094 0.040 0.000 1.055 216 V CA 1.339 63.558 62.300 -0.134 0.000 1.065 216 V CB -0.451 31.276 31.823 -0.161 0.000 0.681 216 V HN 0.302 nan 8.190 nan 0.000 0.462 217 F N 1.432 121.348 119.950 -0.056 0.000 2.234 217 F HA -0.128 4.405 4.527 0.010 0.000 0.299 217 F C 2.340 178.103 175.800 -0.061 0.000 1.087 217 F CA 1.884 59.864 58.000 -0.034 0.000 1.340 217 F CB -0.062 38.917 39.000 -0.035 0.000 1.031 217 F HN 0.161 nan 8.300 nan 0.000 0.500 218 E N 0.577 120.802 120.200 0.042 0.000 2.070 218 E HA -0.221 4.135 4.350 0.010 0.000 0.197 218 E C 1.954 178.429 176.600 -0.207 0.000 1.004 218 E CA 1.885 58.264 56.400 -0.035 0.000 0.805 218 E CB -0.571 29.147 29.700 0.031 0.000 0.744 218 E HN 0.345 nan 8.360 nan 0.000 0.451 219 L N -1.060 119.968 121.223 -0.325 0.000 2.093 219 L HA -0.034 4.312 4.340 0.010 0.000 0.208 219 L C 1.161 177.560 176.870 -0.786 0.000 1.085 219 L CA 1.380 55.836 54.840 -0.640 0.000 0.755 219 L CB -0.221 41.243 42.059 -0.992 0.000 0.904 219 L HN 0.145 nan 8.230 nan 0.000 0.435 220 F N -2.027 117.822 119.950 -0.168 0.000 2.815 220 F HA 0.175 4.708 4.527 0.011 0.000 0.323 220 F C 1.985 177.542 175.800 -0.405 0.000 1.151 220 F CA 0.022 57.936 58.000 -0.144 0.000 1.191 220 F CB -0.858 38.197 39.000 0.092 0.000 1.069 220 F HN -0.034 nan 8.300 nan 0.000 0.514 221 S N 0.024 115.325 115.700 -0.665 0.000 2.381 221 S HA -0.268 4.208 4.470 0.010 0.000 0.230 221 S C 2.489 176.672 174.600 -0.694 0.000 1.052 221 S CA 1.707 59.157 58.200 -1.249 0.000 1.068 221 S CB -1.342 61.043 63.200 -1.359 0.000 0.918 221 S HN 0.460 nan 8.310 nan 0.000 0.448 222 G N 0.196 108.628 108.800 -0.614 0.000 2.605 222 G HA2 -0.118 3.848 3.960 0.010 0.000 0.222 222 G HA3 -0.118 3.848 3.960 0.010 0.000 0.222 222 G C 0.885 175.372 174.900 -0.689 0.000 1.092 222 G CA 1.267 45.957 45.100 -0.684 0.000 0.730 222 G HN 0.633 nan 8.290 nan 0.000 0.588 223 F N -0.951 118.973 119.950 -0.044 0.000 2.537 223 F HA 0.344 4.878 4.527 0.011 0.000 0.277 223 F C 2.280 178.201 175.800 0.202 0.000 1.013 223 F CA -0.335 57.744 58.000 0.132 0.000 1.332 223 F CB -0.439 38.644 39.000 0.138 0.000 1.108 223 F HN -0.057 nan 8.300 nan 0.000 0.679 224 L N 1.394 122.773 121.223 0.260 0.000 2.456 224 L HA -0.123 4.223 4.340 0.010 0.000 0.224 224 L C 2.192 179.227 176.870 0.275 0.000 1.148 224 L CA 0.968 56.022 54.840 0.357 0.000 0.825 224 L CB -0.809 41.429 42.059 0.297 0.000 0.937 224 L HN 0.242 nan 8.230 nan 0.000 0.450 225 K N -0.194 120.175 120.400 -0.052 0.000 2.280 225 K HA -0.196 4.130 4.320 0.010 0.000 0.202 225 K C 1.565 178.107 176.600 -0.098 0.000 1.047 225 K CA 1.547 57.757 56.287 -0.129 0.000 0.942 225 K CB -0.477 31.815 32.500 -0.347 0.000 0.739 225 K HN 0.270 nan 8.250 nan 0.000 0.457 226 Y N 0.030 120.347 120.300 0.029 0.000 2.561 226 Y HA 0.123 4.679 4.550 0.010 0.000 0.291 226 Y C 0.270 175.865 175.900 -0.508 0.000 1.141 226 Y CA -0.398 57.505 58.100 -0.328 0.000 1.303 226 Y CB 0.133 38.218 38.460 -0.624 0.000 1.015 226 Y HN -0.089 nan 8.280 nan 0.000 0.547 227 F N -0.249 119.886 119.950 0.309 0.000 2.594 227 F HA 0.475 5.008 4.527 0.011 0.000 0.335 227 F C -2.242 173.710 175.800 0.253 0.000 1.058 227 F CA -3.243 54.903 58.000 0.244 0.000 0.981 227 F CB 0.420 39.546 39.000 0.210 0.000 1.289 227 F HN -0.363 nan 8.300 nan 0.000 0.490 228 P HA 0.426 nan 4.420 nan 0.000 0.272 228 P C -0.386 177.027 177.300 0.189 0.000 1.223 228 P CA 0.022 63.208 63.100 0.144 0.000 0.784 228 P CB 1.050 32.809 31.700 0.098 0.000 0.923 229 G N -0.239 108.571 108.800 0.017 0.000 2.320 229 G HA2 0.258 4.225 3.960 0.010 0.000 0.296 229 G HA3 0.258 4.225 3.960 0.010 0.000 0.296 229 G C 0.698 175.559 174.900 -0.065 0.000 1.306 229 G CA 0.103 45.260 45.100 0.094 0.000 0.836 229 G HN 0.452 nan 8.290 nan 0.000 0.517 230 T N -1.938 112.621 114.554 0.009 0.000 2.778 230 T HA -0.241 4.115 4.350 0.010 0.000 0.269 230 T C 2.017 176.631 174.700 -0.142 0.000 1.050 230 T CA 2.686 64.754 62.100 -0.053 0.000 1.137 230 T CB -0.802 68.060 68.868 -0.009 0.000 0.860 230 T HN 1.065 nan 8.240 nan 0.000 0.468 231 H N 1.315 120.173 119.070 -0.353 0.000 2.387 231 H HA 0.047 4.609 4.556 0.010 0.000 0.299 231 H C 2.517 177.728 175.328 -0.195 0.000 1.099 231 H CA 1.130 56.906 56.048 -0.453 0.000 1.315 231 H CB -0.350 28.803 29.762 -1.015 0.000 1.380 231 H HN 0.315 nan 8.280 nan 0.000 0.513 232 R N 0.107 120.191 120.500 -0.693 0.000 2.062 232 R HA -0.116 4.230 4.340 0.010 0.000 0.229 232 R C 2.461 178.677 176.300 -0.139 0.000 1.128 232 R CA 1.284 57.151 56.100 -0.387 0.000 0.960 232 R CB -0.234 29.813 30.300 -0.420 0.000 0.855 232 R HN 0.313 nan 8.270 nan 0.000 0.432 233 Q N 1.293 121.006 119.800 -0.145 0.000 2.077 233 Q HA -0.129 4.217 4.340 0.010 0.000 0.206 233 Q C 1.884 177.848 176.000 -0.059 0.000 0.989 233 Q CA 1.707 57.463 55.803 -0.078 0.000 0.853 233 Q CB -0.243 28.452 28.738 -0.070 0.000 0.907 233 Q HN 0.352 nan 8.270 nan 0.000 0.418 234 I N -0.921 119.611 120.570 -0.063 0.000 2.315 234 I HA -0.252 3.924 4.170 0.010 0.000 0.248 234 I C 1.867 177.959 176.117 -0.042 0.000 1.117 234 I CA 1.018 62.282 61.300 -0.060 0.000 1.404 234 I CB -0.351 37.623 38.000 -0.044 0.000 1.071 234 I HN 0.236 nan 8.210 nan 0.000 0.419 235 Y N 1.642 121.866 120.300 -0.126 0.000 2.097 235 Y HA -0.313 4.243 4.550 0.010 0.000 0.282 235 Y C 2.860 178.697 175.900 -0.106 0.000 1.152 235 Y CA 1.861 59.892 58.100 -0.116 0.000 1.136 235 Y CB -0.219 38.177 38.460 -0.107 0.000 0.975 235 Y HN -0.053 nan 8.280 nan 0.000 0.498 236 R N 0.134 120.667 120.500 0.056 0.000 2.073 236 R HA -0.196 4.150 4.340 0.010 0.000 0.234 236 R C 1.942 178.187 176.300 -0.091 0.000 1.134 236 R CA 1.922 58.014 56.100 -0.012 0.000 0.952 236 R CB -0.294 30.011 30.300 0.009 0.000 0.850 236 R HN 0.380 nan 8.270 nan 0.000 0.433 237 N N 0.665 119.313 118.700 -0.087 0.000 2.104 237 N HA -0.188 4.558 4.740 0.010 0.000 0.190 237 N C 1.768 177.217 175.510 -0.103 0.000 1.024 237 N CA 1.376 54.373 53.050 -0.089 0.000 0.853 237 N CB -0.314 38.115 38.487 -0.097 0.000 1.008 237 N HN 0.292 nan 8.380 nan 0.000 0.424 238 L N 0.181 121.304 121.223 -0.166 0.000 2.217 238 L HA -0.077 4.269 4.340 0.010 0.000 0.211 238 L C 2.334 179.049 176.870 -0.258 0.000 1.107 238 L CA 0.736 55.459 54.840 -0.195 0.000 0.783 238 L CB -0.301 41.587 42.059 -0.286 0.000 0.919 238 L HN 0.105 nan 8.230 nan 0.000 0.442 239 Q N 0.554 120.155 119.800 -0.331 0.000 2.084 239 Q HA -0.230 4.117 4.340 0.010 0.000 0.202 239 Q C 2.035 177.947 176.000 -0.147 0.000 0.978 239 Q CA 1.625 57.255 55.803 -0.289 0.000 0.844 239 Q CB 0.015 28.570 28.738 -0.305 0.000 0.898 239 Q HN 0.375 nan 8.270 nan 0.000 0.426 240 E N -0.767 119.369 120.200 -0.108 0.000 2.051 240 E HA -0.178 4.179 4.350 0.010 0.000 0.192 240 E C 1.607 178.186 176.600 -0.035 0.000 0.991 240 E CA 1.269 57.633 56.400 -0.059 0.000 0.799 240 E CB -0.024 29.640 29.700 -0.059 0.000 0.748 240 E HN 0.308 nan 8.360 nan 0.000 0.449 241 I N 1.550 122.089 120.570 -0.053 0.000 2.226 241 I HA -0.231 3.945 4.170 0.010 0.000 0.245 241 I C 1.962 178.085 176.117 0.010 0.000 1.100 241 I CA 1.089 62.364 61.300 -0.042 0.000 1.374 241 I CB -1.416 36.526 38.000 -0.097 0.000 1.057 241 I HN 0.166 nan 8.210 nan 0.000 0.413 242 N N 0.776 119.441 118.700 -0.057 0.000 2.104 242 N HA -0.155 4.591 4.740 0.010 0.000 0.190 242 N C 1.894 177.382 175.510 -0.036 0.000 1.024 242 N CA 1.767 54.775 53.050 -0.071 0.000 0.853 242 N CB -0.560 37.837 38.487 -0.150 0.000 1.008 242 N HN 0.281 nan 8.380 nan 0.000 0.424 243 T N 0.408 114.947 114.554 -0.025 0.000 2.665 243 T HA -0.155 4.202 4.350 0.010 0.000 0.268 243 T C 1.639 176.349 174.700 0.017 0.000 1.035 243 T CA 1.070 63.168 62.100 -0.004 0.000 1.151 243 T CB -0.396 68.473 68.868 0.001 0.000 0.862 243 T HN 0.322 nan 8.240 nan 0.000 0.438 244 F N 0.926 120.823 119.950 -0.089 0.000 2.234 244 F HA 0.067 4.601 4.527 0.011 0.000 0.299 244 F C 1.893 177.638 175.800 -0.092 0.000 1.087 244 F CA 0.795 58.733 58.000 -0.103 0.000 1.340 244 F CB -0.295 38.618 39.000 -0.146 0.000 1.031 244 F HN 0.110 nan 8.300 nan 0.000 0.500 245 I N 0.464 120.955 120.570 -0.131 0.000 2.142 245 I HA -0.243 3.933 4.170 0.010 0.000 0.240 245 I C 2.797 178.797 176.117 -0.194 0.000 1.078 245 I CA 1.548 62.765 61.300 -0.138 0.000 1.343 245 I CB -1.312 36.730 38.000 0.069 0.000 1.046 245 I HN 0.318 nan 8.210 nan 0.000 0.405 246 G N 0.726 109.456 108.800 -0.117 0.000 2.442 246 G HA2 -0.275 3.691 3.960 0.010 0.000 0.219 246 G HA3 -0.275 3.691 3.960 0.010 0.000 0.219 246 G C 1.472 176.335 174.900 -0.062 0.000 1.141 246 G CA 0.819 45.894 45.100 -0.041 0.000 0.763 246 G HN 0.599 nan 8.290 nan 0.000 0.554 247 Q N -0.203 119.505 119.800 -0.154 0.000 2.451 247 Q HA 0.177 4.523 4.340 0.010 0.000 0.206 247 Q C 2.051 177.929 176.000 -0.204 0.000 0.947 247 Q CA 1.211 56.931 55.803 -0.139 0.000 0.937 247 Q CB -0.051 28.623 28.738 -0.107 0.000 1.025 247 Q HN 0.379 nan 8.270 nan 0.000 0.511 248 S N -0.107 115.380 115.700 -0.355 0.000 2.486 248 S HA 0.051 4.527 4.470 0.010 0.000 0.220 248 S C 1.668 176.280 174.600 0.020 0.000 1.011 248 S CA 0.054 58.089 58.200 -0.275 0.000 0.921 248 S CB 0.208 62.995 63.200 -0.689 0.000 0.785 248 S HN 0.313 nan 8.310 nan 0.000 0.517 249 V N 1.876 121.780 119.914 -0.017 0.000 2.548 249 V HA -0.047 4.079 4.120 0.010 0.000 0.249 249 V C 2.304 178.469 176.094 0.118 0.000 1.055 249 V CA 1.528 63.865 62.300 0.062 0.000 1.065 249 V CB -0.301 31.545 31.823 0.039 0.000 0.681 249 V HN 0.428 nan 8.190 nan 0.000 0.462 250 E N 0.180 120.424 120.200 0.073 0.000 2.015 250 E HA -0.193 4.164 4.350 0.010 0.000 0.191 250 E C 2.160 178.800 176.600 0.067 0.000 0.991 250 E CA 1.147 57.585 56.400 0.063 0.000 0.802 250 E CB -0.334 29.381 29.700 0.024 0.000 0.759 250 E HN 0.586 nan 8.360 nan 0.000 0.447 251 K N 0.275 120.703 120.400 0.046 0.000 2.001 251 K HA -0.249 4.077 4.320 0.010 0.000 0.223 251 K C 2.197 178.817 176.600 0.033 0.000 1.055 251 K CA 2.058 58.355 56.287 0.016 0.000 0.965 251 K CB -0.628 31.860 32.500 -0.021 0.000 0.730 251 K HN 0.204 nan 8.250 nan 0.000 0.449 252 H N -0.209 118.878 119.070 0.029 0.000 2.400 252 H HA -0.140 4.422 4.556 0.010 0.000 0.295 252 H C 2.165 177.529 175.328 0.061 0.000 1.118 252 H CA 1.924 58.009 56.048 0.061 0.000 1.256 252 H CB -0.041 29.782 29.762 0.102 0.000 1.365 252 H HN 0.161 nan 8.280 nan 0.000 0.502 253 R N 0.174 120.778 120.500 0.173 0.000 2.115 253 R HA 0.031 4.377 4.340 0.010 0.000 0.230 253 R C 1.634 177.980 176.300 0.077 0.000 1.111 253 R CA 0.990 57.165 56.100 0.125 0.000 0.976 253 R CB 0.004 30.372 30.300 0.114 0.000 0.870 253 R HN 0.336 nan 8.270 nan 0.000 0.445 254 A N -0.520 122.331 122.820 0.052 0.000 2.337 254 A HA 0.017 4.343 4.320 0.010 0.000 0.227 254 A C 1.220 178.812 177.584 0.014 0.000 1.259 254 A CA 0.750 52.803 52.037 0.028 0.000 0.870 254 A CB 0.124 19.134 19.000 0.017 0.000 0.927 254 A HN 0.335 nan 8.150 nan 0.000 0.497 255 T N -1.592 112.971 114.554 0.014 0.000 3.144 255 T HA 0.210 4.566 4.350 0.010 0.000 0.290 255 T C 0.065 174.774 174.700 0.015 0.000 0.966 255 T CA -0.261 61.836 62.100 -0.005 0.000 0.907 255 T CB -0.591 68.248 68.868 -0.048 0.000 1.152 255 T HN 0.116 nan 8.240 nan 0.000 0.532 256 L N 3.548 124.798 121.223 0.044 0.000 2.700 256 L HA 0.296 4.642 4.340 0.010 0.000 0.272 256 L C -0.265 176.631 176.870 0.042 0.000 1.176 256 L CA 0.506 55.384 54.840 0.063 0.000 0.961 256 L CB 0.104 42.211 42.059 0.079 0.000 1.249 256 L HN 0.164 nan 8.230 nan 0.000 0.487 257 D N 7.220 127.644 120.400 0.039 0.000 2.485 257 D HA 0.346 4.992 4.640 0.010 0.000 0.229 257 D C -1.892 174.425 176.300 0.030 0.000 1.101 257 D CA -2.107 51.909 54.000 0.026 0.000 0.906 257 D CB 1.334 42.143 40.800 0.016 0.000 1.019 257 D HN 0.316 nan 8.370 nan 0.000 0.516 258 P HA -0.026 nan 4.420 nan 0.000 0.234 258 P C 0.503 177.813 177.300 0.017 0.000 1.162 258 P CA 0.671 63.786 63.100 0.025 0.000 0.759 258 P CB 0.445 32.157 31.700 0.020 0.000 0.813 259 S N -2.170 113.538 115.700 0.015 0.000 2.520 259 S HA 0.152 4.628 4.470 0.010 0.000 0.219 259 S C 0.790 175.397 174.600 0.010 0.000 1.028 259 S CA -0.055 58.151 58.200 0.009 0.000 0.921 259 S CB 0.071 63.274 63.200 0.005 0.000 0.844 259 S HN 0.140 nan 8.310 nan 0.000 0.495 260 N N 2.306 121.015 118.700 0.015 0.000 2.723 260 N HA 0.268 5.014 4.740 0.010 0.000 0.290 260 N C -3.149 172.376 175.510 0.024 0.000 1.882 260 N CA -0.989 52.069 53.050 0.014 0.000 0.851 260 N CB 1.214 39.704 38.487 0.005 0.000 1.234 260 N HN 0.107 nan 8.380 nan 0.000 0.491 261 P HA 0.019 nan 4.420 nan 0.000 0.255 261 P C 0.712 178.043 177.300 0.052 0.000 1.173 261 P CA 0.323 63.461 63.100 0.062 0.000 0.780 261 P CB 0.643 32.381 31.700 0.063 0.000 0.758 262 R N 2.047 122.588 120.500 0.068 0.000 2.161 262 R HA 0.050 4.396 4.340 0.010 0.000 0.213 262 R C 0.494 176.790 176.300 -0.006 0.000 1.055 262 R CA 0.932 57.048 56.100 0.027 0.000 0.996 262 R CB -0.237 30.098 30.300 0.058 0.000 0.901 262 R HN 0.581 nan 8.270 nan 0.000 0.456 263 D N -3.005 117.456 120.400 0.101 0.000 2.865 263 D HA -0.056 4.591 4.640 0.010 0.000 0.343 263 D C 0.163 176.637 176.300 0.290 0.000 1.372 263 D CA -0.823 53.264 54.000 0.145 0.000 0.862 263 D CB -0.300 40.608 40.800 0.181 0.000 1.425 263 D HN -0.184 nan 8.370 nan 0.000 0.501 264 F N 0.466 120.548 119.950 0.220 0.000 2.043 264 F HA -0.079 4.455 4.527 0.012 0.000 0.297 264 F C 2.092 178.039 175.800 0.244 0.000 1.121 264 F CA 1.855 60.006 58.000 0.252 0.000 1.199 264 F CB -0.324 38.778 39.000 0.170 0.000 0.968 264 F HN 0.382 nan 8.300 nan 0.000 0.478 265 I N 0.097 120.901 120.570 0.390 0.000 2.151 265 I HA -0.384 3.792 4.170 0.010 0.000 0.243 265 I C 2.153 178.408 176.117 0.229 0.000 1.080 265 I CA 1.682 63.119 61.300 0.229 0.000 1.339 265 I CB -0.649 37.298 38.000 -0.088 0.000 1.039 265 I HN 0.199 nan 8.210 nan 0.000 0.409 266 D N 0.538 121.073 120.400 0.224 0.000 2.087 266 D HA -0.159 4.487 4.640 0.010 0.000 0.192 266 D C 2.341 178.752 176.300 0.185 0.000 0.993 266 D CA 1.459 55.587 54.000 0.213 0.000 0.828 266 D CB -0.476 40.443 40.800 0.199 0.000 0.968 266 D HN 0.144 nan 8.370 nan 0.000 0.448 267 V N 0.622 120.631 119.914 0.158 0.000 2.380 267 V HA -0.287 3.839 4.120 0.010 0.000 0.251 267 V C 2.201 178.445 176.094 0.250 0.000 1.063 267 V CA 1.541 63.912 62.300 0.118 0.000 1.055 267 V CB -0.692 31.121 31.823 -0.017 0.000 0.657 267 V HN 0.194 nan 8.190 nan 0.000 0.455 268 Y N 0.337 120.755 120.300 0.196 0.000 2.089 268 Y HA -0.198 4.361 4.550 0.015 0.000 0.282 268 Y C 2.305 178.260 175.900 0.091 0.000 1.139 268 Y CA 1.689 59.860 58.100 0.119 0.000 1.123 268 Y CB -0.371 38.096 38.460 0.012 0.000 0.980 268 Y HN 0.098 nan 8.280 nan 0.000 0.493 269 L N -0.498 120.957 121.223 0.386 0.000 2.043 269 L HA -0.317 4.029 4.340 0.010 0.000 0.212 269 L C 2.441 179.399 176.870 0.147 0.000 1.075 269 L CA 1.616 56.620 54.840 0.274 0.000 0.752 269 L CB -0.784 41.409 42.059 0.224 0.000 0.891 269 L HN 0.316 nan 8.230 nan 0.000 0.432 270 L N -0.813 120.475 121.223 0.108 0.000 2.017 270 L HA -0.225 4.121 4.340 0.010 0.000 0.208 270 L C 2.761 179.623 176.870 -0.015 0.000 1.073 270 L CA 1.133 56.000 54.840 0.045 0.000 0.745 270 L CB -0.492 41.588 42.059 0.036 0.000 0.894 270 L HN 0.191 nan 8.230 nan 0.000 0.432 271 R N 0.278 120.744 120.500 -0.057 0.000 2.120 271 R HA -0.151 4.195 4.340 0.010 0.000 0.234 271 R C 2.186 178.342 176.300 -0.240 0.000 1.123 271 R CA 1.522 57.486 56.100 -0.226 0.000 0.975 271 R CB -0.438 29.641 30.300 -0.367 0.000 0.866 271 R HN 0.285 nan 8.270 nan 0.000 0.446 272 M N -0.151 119.387 119.600 -0.102 0.000 2.229 272 M HA -0.125 4.362 4.480 0.010 0.000 0.264 272 M C 1.472 177.792 176.300 0.033 0.000 1.063 272 M CA 1.518 56.831 55.300 0.022 0.000 1.114 272 M CB -0.023 32.694 32.600 0.194 0.000 1.387 272 M HN 0.095 nan 8.290 nan 0.000 0.420 273 E N 0.943 121.157 120.200 0.022 0.000 2.012 273 E HA -0.219 4.138 4.350 0.010 0.000 0.197 273 E C 1.815 178.412 176.600 -0.005 0.000 1.007 273 E CA 1.374 57.786 56.400 0.021 0.000 0.816 273 E CB -0.410 29.302 29.700 0.020 0.000 0.762 273 E HN 0.471 nan 8.360 nan 0.000 0.451 274 K N -0.216 120.159 120.400 -0.040 0.000 2.066 274 K HA -0.244 4.083 4.320 0.010 0.000 0.221 274 K C 1.797 178.376 176.600 -0.035 0.000 1.056 274 K CA 2.243 58.497 56.287 -0.054 0.000 0.950 274 K CB -0.520 31.918 32.500 -0.104 0.000 0.726 274 K HN 0.381 nan 8.250 nan 0.000 0.456 275 D N -0.114 120.264 120.400 -0.037 0.000 2.358 275 D HA 0.136 4.782 4.640 0.010 0.000 0.224 275 D C 1.603 177.931 176.300 0.046 0.000 1.123 275 D CA 0.814 54.818 54.000 0.006 0.000 0.833 275 D CB -0.381 40.429 40.800 0.018 0.000 0.946 275 D HN 0.360 nan 8.370 nan 0.000 0.505 276 K N 0.535 120.960 120.400 0.041 0.000 2.280 276 K HA -0.049 4.277 4.320 0.010 0.000 0.202 276 K C 2.320 178.947 176.600 0.045 0.000 1.047 276 K CA 1.727 58.048 56.287 0.056 0.000 0.942 276 K CB -0.945 31.585 32.500 0.050 0.000 0.739 276 K HN 0.691 nan 8.250 nan 0.000 0.457 277 S N -0.237 115.482 115.700 0.032 0.000 2.527 277 S HA 0.027 4.503 4.470 0.010 0.000 0.222 277 S C 0.377 174.996 174.600 0.032 0.000 0.985 277 S CA 0.393 58.609 58.200 0.026 0.000 0.921 277 S CB 0.074 63.283 63.200 0.016 0.000 0.772 277 S HN 0.514 nan 8.310 nan 0.000 0.529 278 D N 2.164 122.589 120.400 0.043 0.000 2.461 278 D HA 0.410 5.056 4.640 0.010 0.000 0.240 278 D C -2.722 173.619 176.300 0.069 0.000 1.094 278 D CA -2.413 51.617 54.000 0.051 0.000 0.868 278 D CB 1.725 42.556 40.800 0.051 0.000 1.062 278 D HN -0.045 nan 8.370 nan 0.000 0.530 279 P HA 0.096 nan 4.420 nan 0.000 0.279 279 P C 0.155 177.497 177.300 0.069 0.000 1.451 279 P CA 0.334 63.471 63.100 0.061 0.000 0.783 279 P CB 0.342 32.067 31.700 0.042 0.000 1.490 280 S N -2.327 113.423 115.700 0.084 0.000 2.820 280 S HA 0.135 4.611 4.470 0.010 0.000 0.265 280 S C 0.508 175.178 174.600 0.116 0.000 1.043 280 S CA -0.223 58.030 58.200 0.087 0.000 1.245 280 S CB -0.084 63.154 63.200 0.064 0.000 1.187 280 S HN 0.082 nan 8.310 nan 0.000 0.673 281 S N 1.198 116.984 115.700 0.144 0.000 2.576 281 S HA 0.251 4.727 4.470 0.010 0.000 0.276 281 S C 1.067 175.805 174.600 0.230 0.000 1.339 281 S CA -0.190 58.124 58.200 0.191 0.000 1.039 281 S CB 0.626 63.944 63.200 0.197 0.000 0.902 281 S HN 0.348 nan 8.310 nan 0.000 0.516 282 E N 2.659 122.963 120.200 0.172 0.000 2.371 282 E HA 0.033 4.390 4.350 0.010 0.000 0.194 282 E C -0.416 176.003 176.600 -0.302 0.000 1.012 282 E CA 0.468 56.835 56.400 -0.055 0.000 0.860 282 E CB -0.044 29.513 29.700 -0.239 0.000 0.811 282 E HN 0.662 nan 8.360 nan 0.000 0.502 283 F N 2.876 122.755 119.950 -0.119 0.000 2.515 283 F HA 0.123 4.653 4.527 0.006 0.000 0.353 283 F C 1.213 177.030 175.800 0.029 0.000 1.213 283 F CA -0.238 57.620 58.000 -0.237 0.000 1.194 283 F CB -0.180 38.505 39.000 -0.525 0.000 1.488 283 F HN -0.043 nan 8.300 nan 0.000 0.619 284 H N -0.824 118.437 119.070 0.317 0.000 3.024 284 H HA 0.302 4.862 4.556 0.007 0.000 0.305 284 H C 0.794 176.300 175.328 0.295 0.000 1.506 284 H CA -0.745 55.476 56.048 0.287 0.000 1.324 284 H CB 0.749 30.625 29.762 0.191 0.000 1.925 284 H HN 0.388 nan 8.280 nan 0.000 0.661 285 H N -0.008 119.267 119.070 0.341 0.000 2.290 285 H HA -0.171 4.391 4.556 0.009 0.000 0.298 285 H C 1.968 177.357 175.328 0.102 0.000 1.087 285 H CA 2.435 58.577 56.048 0.156 0.000 1.291 285 H CB 0.201 30.021 29.762 0.097 0.000 1.369 285 H HN 0.730 nan 8.280 nan 0.000 0.492 286 Q N 0.093 120.064 119.800 0.285 0.000 2.061 286 Q HA -0.167 4.179 4.340 0.010 0.000 0.204 286 Q C 2.179 178.146 176.000 -0.055 0.000 0.984 286 Q CA 1.614 57.440 55.803 0.038 0.000 0.846 286 Q CB 0.010 28.710 28.738 -0.063 0.000 0.902 286 Q HN 0.386 nan 8.270 nan 0.000 0.421 287 N N 0.328 118.982 118.700 -0.076 0.000 2.272 287 N HA -0.155 4.591 4.740 0.010 0.000 0.185 287 N C 1.586 176.992 175.510 -0.173 0.000 1.014 287 N CA 0.710 53.694 53.050 -0.110 0.000 0.870 287 N CB -0.177 38.105 38.487 -0.342 0.000 0.975 287 N HN 0.244 nan 8.380 nan 0.000 0.433 288 L N 0.951 121.946 121.223 -0.380 0.000 2.023 288 L HA 0.001 4.347 4.340 0.010 0.000 0.205 288 L C 1.921 178.553 176.870 -0.397 0.000 1.073 288 L CA 1.330 55.717 54.840 -0.755 0.000 0.745 288 L CB -0.728 40.684 42.059 -1.078 0.000 0.900 288 L HN -0.009 nan 8.230 nan 0.000 0.435 289 I N -0.197 120.155 120.570 -0.363 0.000 2.151 289 I HA -0.321 3.855 4.170 0.010 0.000 0.243 289 I C 2.608 178.661 176.117 -0.108 0.000 1.080 289 I CA 1.671 62.826 61.300 -0.242 0.000 1.339 289 I CB -1.221 36.610 38.000 -0.282 0.000 1.039 289 I HN 0.331 nan 8.210 nan 0.000 0.409 290 L N -0.083 121.096 121.223 -0.073 0.000 2.217 290 L HA -0.118 4.228 4.340 0.010 0.000 0.211 290 L C 2.489 179.467 176.870 0.181 0.000 1.107 290 L CA 0.968 55.843 54.840 0.060 0.000 0.783 290 L CB -0.764 41.373 42.059 0.130 0.000 0.919 290 L HN 0.223 nan 8.230 nan 0.000 0.442 291 T N -0.568 114.031 114.554 0.075 0.000 2.821 291 T HA -0.108 4.248 4.350 0.010 0.000 0.267 291 T C 1.999 176.699 174.700 -0.000 0.000 1.046 291 T CA 1.002 63.145 62.100 0.072 0.000 1.139 291 T CB 0.013 68.915 68.868 0.056 0.000 0.871 291 T HN 0.058 nan 8.240 nan 0.000 0.454 292 V N 1.270 121.162 119.914 -0.037 0.000 2.379 292 V HA -0.053 4.074 4.120 0.010 0.000 0.245 292 V C 2.344 178.552 176.094 0.189 0.000 1.044 292 V CA 0.993 63.260 62.300 -0.055 0.000 1.036 292 V CB -0.600 31.226 31.823 0.006 0.000 0.664 292 V HN 0.306 nan 8.190 nan 0.000 0.453 293 L N 0.328 121.699 121.223 0.247 0.000 1.990 293 L HA -0.191 4.155 4.340 0.010 0.000 0.213 293 L C 2.618 179.803 176.870 0.524 0.000 1.072 293 L CA 2.339 57.404 54.840 0.377 0.000 0.755 293 L CB -0.757 41.407 42.059 0.177 0.000 0.889 293 L HN 0.291 nan 8.230 nan 0.000 0.432 294 S N -0.415 115.567 115.700 0.470 0.000 2.372 294 S HA -0.255 4.221 4.470 0.010 0.000 0.227 294 S C 1.934 176.711 174.600 0.296 0.000 1.044 294 S CA 1.980 60.417 58.200 0.396 0.000 1.050 294 S CB -0.648 62.687 63.200 0.224 0.000 0.901 294 S HN 0.463 nan 8.310 nan 0.000 0.447 295 L N -0.474 120.806 121.223 0.094 0.000 2.079 295 L HA -0.137 4.209 4.340 0.010 0.000 0.210 295 L C 2.181 179.023 176.870 -0.046 0.000 1.081 295 L CA 1.309 56.096 54.840 -0.088 0.000 0.752 295 L CB -0.530 41.294 42.059 -0.392 0.000 0.896 295 L HN 0.262 nan 8.230 nan 0.000 0.433 296 F N -1.369 118.697 119.950 0.195 0.000 2.187 296 F HA -0.154 4.379 4.527 0.010 0.000 0.295 296 F C 2.265 178.420 175.800 0.593 0.000 1.091 296 F CA 1.082 59.247 58.000 0.274 0.000 1.308 296 F CB -0.640 38.373 39.000 0.021 0.000 1.030 296 F HN -0.099 nan 8.300 nan 0.000 0.487 297 F N 0.732 121.094 119.950 0.687 0.000 2.075 297 F HA -0.150 4.383 4.527 0.011 0.000 0.297 297 F C 2.333 178.376 175.800 0.405 0.000 1.113 297 F CA 1.691 60.066 58.000 0.626 0.000 1.218 297 F CB -0.606 38.720 39.000 0.544 0.000 0.984 297 F HN -0.101 nan 8.300 nan 0.000 0.472 298 A N -0.767 122.267 122.820 0.357 0.000 2.072 298 A HA 0.192 4.519 4.320 0.010 0.000 0.216 298 A C 2.181 179.813 177.584 0.080 0.000 1.156 298 A CA 1.021 53.133 52.037 0.125 0.000 0.701 298 A CB -1.305 17.765 19.000 0.118 0.000 0.816 298 A HN 0.468 nan 8.150 nan 0.000 0.458 299 G N -2.414 106.470 108.800 0.141 0.000 3.088 299 G HA2 0.231 4.197 3.960 0.010 0.000 0.217 299 G HA3 0.231 4.197 3.960 0.010 0.000 0.217 299 G C 1.076 176.063 174.900 0.146 0.000 1.159 299 G CA 1.269 46.433 45.100 0.107 0.000 0.760 299 G HN 0.386 nan 8.290 nan 0.000 0.550 300 T N -1.287 113.364 114.554 0.161 0.000 3.221 300 T HA 0.120 4.476 4.350 0.010 0.000 0.250 300 T C 1.884 176.665 174.700 0.134 0.000 0.988 300 T CA 0.236 62.490 62.100 0.256 0.000 1.163 300 T CB 0.042 69.212 68.868 0.503 0.000 1.098 300 T HN 0.067 nan 8.240 nan 0.000 0.422 301 E N 0.864 120.871 120.200 -0.322 0.000 2.051 301 E HA -0.117 4.239 4.350 0.010 0.000 0.192 301 E C 2.071 178.568 176.600 -0.172 0.000 0.991 301 E CA 1.679 57.803 56.400 -0.460 0.000 0.799 301 E CB -0.246 28.444 29.700 -1.682 0.000 0.748 301 E HN 0.461 nan 8.360 nan 0.000 0.449 302 T N 0.346 114.773 114.554 -0.211 0.000 2.708 302 T HA -0.121 4.235 4.350 0.010 0.000 0.266 302 T C 1.958 176.659 174.700 0.003 0.000 1.037 302 T CA 1.876 63.909 62.100 -0.111 0.000 1.146 302 T CB -0.582 68.208 68.868 -0.130 0.000 0.865 302 T HN 0.194 nan 8.240 nan 0.000 0.435 303 T N 1.677 116.266 114.554 0.059 0.000 2.684 303 T HA -0.150 4.207 4.350 0.010 0.000 0.267 303 T C 2.318 177.086 174.700 0.115 0.000 1.036 303 T CA 1.588 63.759 62.100 0.119 0.000 1.148 303 T CB -0.569 68.401 68.868 0.170 0.000 0.863 303 T HN 0.395 nan 8.240 nan 0.000 0.436 304 S N 0.459 116.257 115.700 0.162 0.000 2.356 304 S HA -0.148 4.328 4.470 0.010 0.000 0.223 304 S C 2.183 176.887 174.600 0.174 0.000 1.032 304 S CA 1.866 60.185 58.200 0.199 0.000 1.005 304 S CB -0.730 62.731 63.200 0.435 0.000 0.867 304 S HN 0.584 nan 8.310 nan 0.000 0.449 305 T N 1.026 115.682 114.554 0.169 0.000 2.951 305 T HA -0.024 4.332 4.350 0.010 0.000 0.268 305 T C 1.858 176.668 174.700 0.182 0.000 1.073 305 T CA 1.534 63.736 62.100 0.169 0.000 1.134 305 T CB -0.669 68.256 68.868 0.096 0.000 0.884 305 T HN 0.460 nan 8.240 nan 0.000 0.479 306 T N 2.786 117.423 114.554 0.138 0.000 2.643 306 T HA 0.006 4.363 4.350 0.010 0.000 0.264 306 T C 1.992 176.848 174.700 0.261 0.000 1.045 306 T CA 0.984 63.203 62.100 0.199 0.000 1.155 306 T CB -0.576 68.391 68.868 0.164 0.000 0.863 306 T HN 0.246 nan 8.240 nan 0.000 0.420 307 L N 0.598 121.864 121.223 0.072 0.000 1.997 307 L HA -0.206 4.140 4.340 0.010 0.000 0.216 307 L C 2.840 179.767 176.870 0.095 0.000 1.074 307 L CA 1.811 56.510 54.840 -0.235 0.000 0.763 307 L CB -0.582 40.998 42.059 -0.798 0.000 0.890 307 L HN 0.192 nan 8.230 nan 0.000 0.434 308 R N -0.874 119.803 120.500 0.294 0.000 2.083 308 R HA -0.265 4.082 4.340 0.010 0.000 0.237 308 R C 2.493 179.142 176.300 0.581 0.000 1.137 308 R CA 1.969 58.448 56.100 0.632 0.000 0.951 308 R CB -0.520 30.076 30.300 0.494 0.000 0.851 308 R HN 0.291 nan 8.270 nan 0.000 0.434 309 Y N 0.657 121.127 120.300 0.284 0.000 2.242 309 Y HA 0.015 4.571 4.550 0.010 0.000 0.291 309 Y C 2.092 178.067 175.900 0.125 0.000 1.137 309 Y CA 1.519 59.721 58.100 0.171 0.000 1.181 309 Y CB -0.743 37.788 38.460 0.118 0.000 0.989 309 Y HN 0.208 nan 8.280 nan 0.000 0.527 310 G N -0.292 108.637 108.800 0.215 0.000 2.529 310 G HA2 -0.330 3.636 3.960 0.010 0.000 0.219 310 G HA3 -0.330 3.636 3.960 0.010 0.000 0.219 310 G C 1.537 176.390 174.900 -0.078 0.000 1.177 310 G CA 1.333 46.488 45.100 0.093 0.000 0.773 310 G HN 0.426 nan 8.290 nan 0.000 0.573 311 F N 0.041 120.119 119.950 0.213 0.000 2.186 311 F HA 0.088 4.621 4.527 0.010 0.000 0.299 311 F C 2.413 178.104 175.800 -0.181 0.000 1.090 311 F CA 0.788 58.871 58.000 0.138 0.000 1.307 311 F CB -0.511 38.702 39.000 0.354 0.000 1.019 311 F HN 0.124 nan 8.300 nan 0.000 0.489 312 L N 0.145 121.219 121.223 -0.247 0.000 2.012 312 L HA -0.213 4.133 4.340 0.010 0.000 0.210 312 L C 2.096 178.660 176.870 -0.510 0.000 1.073 312 L CA 1.768 56.176 54.840 -0.719 0.000 0.748 312 L CB -0.973 40.668 42.059 -0.696 0.000 0.891 312 L HN 0.150 nan 8.230 nan 0.000 0.431 313 L N -1.117 119.782 121.223 -0.540 0.000 2.017 313 L HA -0.253 4.093 4.340 0.010 0.000 0.208 313 L C 2.597 179.225 176.870 -0.404 0.000 1.073 313 L CA 1.767 56.268 54.840 -0.566 0.000 0.745 313 L CB -0.398 41.192 42.059 -0.782 0.000 0.894 313 L HN 0.387 nan 8.230 nan 0.000 0.432 314 M N -0.852 118.566 119.600 -0.303 0.000 2.279 314 M HA -0.205 4.281 4.480 0.010 0.000 0.264 314 M C 2.178 178.401 176.300 -0.128 0.000 1.062 314 M CA 1.590 56.787 55.300 -0.171 0.000 1.099 314 M CB -0.728 31.814 32.600 -0.097 0.000 1.394 314 M HN 0.296 nan 8.290 nan 0.000 0.426 315 L N 0.288 121.408 121.223 -0.172 0.000 2.109 315 L HA -0.122 4.224 4.340 0.010 0.000 0.207 315 L C 2.646 179.377 176.870 -0.231 0.000 1.086 315 L CA 1.102 55.843 54.840 -0.165 0.000 0.760 315 L CB -0.603 41.345 42.059 -0.186 0.000 0.910 315 L HN 0.301 nan 8.230 nan 0.000 0.437 316 K N -0.097 120.074 120.400 -0.382 0.000 2.288 316 K HA -0.097 4.230 4.320 0.010 0.000 0.201 316 K C -0.205 175.961 176.600 -0.723 0.000 1.048 316 K CA 0.866 56.789 56.287 -0.607 0.000 0.956 316 K CB 0.260 32.247 32.500 -0.855 0.000 0.746 316 K HN 0.244 nan 8.250 nan 0.000 0.461 317 Y N -0.269 119.951 120.300 -0.133 0.000 2.584 317 Y HA 0.251 4.807 4.550 0.010 0.000 0.358 317 Y C -2.140 173.640 175.900 -0.200 0.000 1.028 317 Y CA -2.262 55.754 58.100 -0.140 0.000 1.148 317 Y CB 1.478 39.801 38.460 -0.230 0.000 1.126 317 Y HN 0.074 nan 8.280 nan 0.000 0.658 318 P HA -0.283 nan 4.420 nan 0.000 0.215 318 P C 1.643 178.998 177.300 0.092 0.000 1.157 318 P CA 2.161 65.309 63.100 0.081 0.000 0.874 318 P CB 0.035 31.804 31.700 0.115 0.000 0.790 319 H N -1.026 118.119 119.070 0.126 0.000 2.394 319 H HA -0.087 4.476 4.556 0.011 0.000 0.297 319 H C 1.715 177.126 175.328 0.138 0.000 1.113 319 H CA 1.379 57.493 56.048 0.111 0.000 1.277 319 H CB -1.693 28.131 29.762 0.103 0.000 1.370 319 H HN -0.009 nan 8.280 nan 0.000 0.506 320 V N 1.622 121.392 119.914 -0.240 0.000 2.295 320 V HA -0.242 3.885 4.120 0.010 0.000 0.246 320 V C 2.730 178.901 176.094 0.128 0.000 1.049 320 V CA 2.336 64.665 62.300 0.049 0.000 1.024 320 V CB -0.882 30.973 31.823 0.054 0.000 0.648 320 V HN 0.506 nan 8.190 nan 0.000 0.447 321 T N -0.683 113.903 114.554 0.054 0.000 2.684 321 T HA -0.253 4.104 4.350 0.010 0.000 0.267 321 T C 1.815 176.574 174.700 0.098 0.000 1.036 321 T CA 1.805 63.951 62.100 0.076 0.000 1.148 321 T CB -0.259 68.648 68.868 0.065 0.000 0.863 321 T HN 0.545 nan 8.240 nan 0.000 0.436 322 E N 0.809 121.062 120.200 0.088 0.000 2.033 322 E HA -0.182 4.174 4.350 0.010 0.000 0.199 322 E C 2.618 179.255 176.600 0.061 0.000 1.011 322 E CA 1.167 57.614 56.400 0.078 0.000 0.815 322 E CB -0.063 29.685 29.700 0.079 0.000 0.755 322 E HN 0.353 nan 8.360 nan 0.000 0.451 323 R N -0.071 120.454 120.500 0.041 0.000 2.096 323 R HA -0.169 4.178 4.340 0.010 0.000 0.240 323 R C 2.438 178.772 176.300 0.057 0.000 1.139 323 R CA 1.503 57.573 56.100 -0.050 0.000 0.952 323 R CB -0.452 29.662 30.300 -0.310 0.000 0.854 323 R HN 0.121 nan 8.270 nan 0.000 0.436 324 V N 1.061 121.090 119.914 0.192 0.000 2.332 324 V HA -0.302 3.824 4.120 0.010 0.000 0.248 324 V C 2.297 178.473 176.094 0.137 0.000 1.055 324 V CA 1.857 64.285 62.300 0.213 0.000 1.038 324 V CB -0.508 31.414 31.823 0.165 0.000 0.651 324 V HN 0.392 nan 8.190 nan 0.000 0.450 325 Q N -0.428 119.439 119.800 0.112 0.000 2.079 325 Q HA -0.231 4.115 4.340 0.010 0.000 0.200 325 Q C 2.417 178.460 176.000 0.073 0.000 0.974 325 Q CA 1.730 57.590 55.803 0.096 0.000 0.840 325 Q CB -0.213 28.582 28.738 0.096 0.000 0.898 325 Q HN 0.564 nan 8.270 nan 0.000 0.430 326 K N 0.821 121.254 120.400 0.054 0.000 2.074 326 K HA -0.251 4.075 4.320 0.010 0.000 0.209 326 K C 1.886 178.509 176.600 0.039 0.000 1.048 326 K CA 1.621 57.928 56.287 0.033 0.000 0.926 326 K CB 0.015 32.517 32.500 0.004 0.000 0.713 326 K HN 0.166 nan 8.250 nan 0.000 0.444 327 E N 0.245 120.479 120.200 0.056 0.000 2.216 327 E HA -0.101 4.256 4.350 0.010 0.000 0.192 327 E C 1.852 178.504 176.600 0.088 0.000 0.988 327 E CA 0.501 56.945 56.400 0.073 0.000 0.834 327 E CB 0.078 29.843 29.700 0.107 0.000 0.772 327 E HN 0.357 nan 8.360 nan 0.000 0.479 328 I N 0.749 121.374 120.570 0.092 0.000 2.315 328 I HA -0.203 3.973 4.170 0.010 0.000 0.248 328 I C 2.434 178.591 176.117 0.067 0.000 1.117 328 I CA 0.997 62.349 61.300 0.088 0.000 1.404 328 I CB -0.258 37.792 38.000 0.083 0.000 1.071 328 I HN 0.123 nan 8.210 nan 0.000 0.419 329 E N 1.335 121.569 120.200 0.057 0.000 2.038 329 E HA -0.296 4.060 4.350 0.010 0.000 0.195 329 E C 2.444 179.068 176.600 0.040 0.000 1.000 329 E CA 2.480 58.906 56.400 0.043 0.000 0.803 329 E CB -0.241 29.481 29.700 0.036 0.000 0.750 329 E HN 0.476 nan 8.360 nan 0.000 0.448 330 Q N -0.359 119.466 119.800 0.041 0.000 2.124 330 Q HA -0.055 4.291 4.340 0.010 0.000 0.202 330 Q C 2.315 178.341 176.000 0.043 0.000 0.977 330 Q CA 1.876 57.701 55.803 0.037 0.000 0.850 330 Q CB -0.635 28.122 28.738 0.032 0.000 0.901 330 Q HN 0.258 nan 8.270 nan 0.000 0.429 331 V N -0.318 119.630 119.914 0.057 0.000 2.685 331 V HA 0.025 4.151 4.120 0.010 0.000 0.244 331 V C 2.153 178.285 176.094 0.063 0.000 1.054 331 V CA 1.369 63.708 62.300 0.064 0.000 1.076 331 V CB 0.043 31.918 31.823 0.086 0.000 0.725 331 V HN 0.681 nan 8.190 nan 0.000 0.467 332 I N -1.154 119.455 120.570 0.065 0.000 3.718 332 I HA 0.528 4.705 4.170 0.010 0.000 0.297 332 I C 1.281 177.424 176.117 0.044 0.000 1.220 332 I CA 0.919 62.255 61.300 0.061 0.000 1.381 332 I CB -0.044 37.998 38.000 0.069 0.000 1.238 332 I HN 0.426 nan 8.210 nan 0.000 0.448 333 G N 1.567 110.391 108.800 0.041 0.000 2.587 333 G HA2 -0.217 3.749 3.960 0.010 0.000 0.212 333 G HA3 -0.217 3.749 3.960 0.010 0.000 0.212 333 G C 0.245 175.161 174.900 0.026 0.000 1.327 333 G CA -0.030 45.088 45.100 0.031 0.000 0.898 333 G HN 0.154 nan 8.290 nan 0.000 0.551 334 S N -0.812 114.899 115.700 0.017 0.000 2.506 334 S HA 0.333 4.810 4.470 0.010 0.000 0.219 334 S C 1.968 176.571 174.600 0.005 0.000 1.031 334 S CA 1.914 60.119 58.200 0.009 0.000 0.911 334 S CB -0.310 62.892 63.200 0.003 0.000 0.812 334 S HN 1.576 nan 8.310 nan 0.000 0.497 335 H N 3.258 122.334 119.070 0.010 0.000 2.480 335 H HA 0.225 4.787 4.556 0.010 0.000 0.305 335 H C 1.262 176.598 175.328 0.014 0.000 1.035 335 H CA 1.348 57.402 56.048 0.010 0.000 1.221 335 H CB -0.933 28.837 29.762 0.012 0.000 1.449 335 H HN 0.522 nan 8.280 nan 0.000 0.597 336 R N 1.666 122.178 120.500 0.020 0.000 2.774 336 R HA 0.311 4.657 4.340 0.010 0.000 0.269 336 R C -2.881 173.436 176.300 0.028 0.000 1.068 336 R CA -0.880 55.234 56.100 0.024 0.000 1.180 336 R CB -0.144 30.173 30.300 0.028 0.000 1.077 336 R HN 0.352 nan 8.270 nan 0.000 0.513 337 P HA 0.284 nan 4.420 nan 0.000 0.290 337 P C -2.502 174.819 177.300 0.036 0.000 1.276 337 P CA -1.895 61.225 63.100 0.033 0.000 0.808 337 P CB 0.721 32.443 31.700 0.036 0.000 0.966 338 P HA 0.112 nan 4.420 nan 0.000 0.264 338 P C -0.563 176.775 177.300 0.064 0.000 1.179 338 P CA 0.827 63.944 63.100 0.028 0.000 0.763 338 P CB 0.268 31.916 31.700 -0.087 0.000 0.806 339 A N 2.328 125.229 122.820 0.135 0.000 2.437 339 A HA 0.448 4.774 4.320 0.010 0.000 0.292 339 A C 0.701 178.437 177.584 0.252 0.000 1.173 339 A CA -0.533 51.590 52.037 0.144 0.000 0.785 339 A CB 0.402 19.457 19.000 0.092 0.000 1.351 339 A HN 0.480 nan 8.150 nan 0.000 0.431 340 L N 0.131 121.455 121.223 0.169 0.000 2.093 340 L HA -0.039 4.307 4.340 0.010 0.000 0.208 340 L C 1.383 178.253 176.870 -0.001 0.000 1.085 340 L CA 2.680 57.599 54.840 0.132 0.000 0.755 340 L CB -0.542 41.552 42.059 0.058 0.000 0.904 340 L HN 0.755 nan 8.230 nan 0.000 0.435 341 D N -1.953 118.457 120.400 0.017 0.000 2.352 341 D HA -0.119 4.527 4.640 0.010 0.000 0.232 341 D C 0.980 177.276 176.300 -0.007 0.000 1.055 341 D CA 0.238 54.224 54.000 -0.023 0.000 0.891 341 D CB -0.352 40.445 40.800 -0.006 0.000 0.897 341 D HN 0.373 nan 8.370 nan 0.000 0.529 342 D N 1.160 121.599 120.400 0.065 0.000 2.269 342 D HA -0.102 4.544 4.640 0.010 0.000 0.208 342 D C 1.974 178.274 176.300 -0.000 0.000 0.963 342 D CA 0.275 54.347 54.000 0.119 0.000 0.864 342 D CB 0.066 41.044 40.800 0.296 0.000 0.936 342 D HN 0.301 nan 8.370 nan 0.000 0.505 343 R N 0.968 121.254 120.500 -0.358 0.000 2.073 343 R HA -0.079 4.267 4.340 0.010 0.000 0.234 343 R C 2.075 178.212 176.300 -0.273 0.000 1.134 343 R CA 1.381 57.060 56.100 -0.702 0.000 0.952 343 R CB -0.137 29.436 30.300 -1.212 0.000 0.850 343 R HN 0.029 nan 8.270 nan 0.000 0.433 344 A N 0.928 123.637 122.820 -0.184 0.000 2.131 344 A HA -0.142 4.184 4.320 0.010 0.000 0.220 344 A C 1.452 179.010 177.584 -0.044 0.000 1.158 344 A CA 1.393 53.374 52.037 -0.092 0.000 0.665 344 A CB -0.161 18.798 19.000 -0.068 0.000 0.795 344 A HN 0.374 nan 8.150 nan 0.000 0.460 345 K N -1.178 119.207 120.400 -0.026 0.000 2.372 345 K HA 0.307 4.633 4.320 0.010 0.000 0.200 345 K C -0.335 176.288 176.600 0.039 0.000 1.022 345 K CA 0.105 56.399 56.287 0.012 0.000 1.125 345 K CB 0.376 32.892 32.500 0.026 0.000 0.855 345 K HN 0.485 nan 8.250 nan 0.000 0.524 346 M N 1.001 120.622 119.600 0.035 0.000 2.236 346 M HA 0.224 4.711 4.480 0.010 0.000 0.228 346 M C -2.429 173.914 176.300 0.072 0.000 0.906 346 M CA -1.779 53.574 55.300 0.089 0.000 0.761 346 M CB 1.276 33.977 32.600 0.169 0.000 1.439 346 M HN -0.223 nan 8.290 nan 0.000 0.394 347 P HA -0.144 nan 4.420 nan 0.000 0.216 347 P C 1.260 178.613 177.300 0.089 0.000 1.153 347 P CA 1.179 64.316 63.100 0.061 0.000 0.844 347 P CB 0.022 31.761 31.700 0.065 0.000 0.787 348 Y N 0.357 120.666 120.300 0.016 0.000 2.181 348 Y HA -0.198 4.358 4.550 0.011 0.000 0.288 348 Y C 2.218 178.124 175.900 0.010 0.000 1.146 348 Y CA 1.952 60.057 58.100 0.009 0.000 1.164 348 Y CB -1.093 37.374 38.460 0.012 0.000 0.982 348 Y HN -0.106 nan 8.280 nan 0.000 0.515 349 T N -0.274 114.335 114.554 0.091 0.000 2.737 349 T HA -0.189 4.167 4.350 0.010 0.000 0.265 349 T C 1.548 176.221 174.700 -0.046 0.000 1.038 349 T CA 1.588 63.706 62.100 0.031 0.000 1.144 349 T CB -0.487 68.497 68.868 0.194 0.000 0.866 349 T HN 0.334 nan 8.240 nan 0.000 0.434 350 D N 0.911 121.307 120.400 -0.005 0.000 2.221 350 D HA -0.051 4.595 4.640 0.010 0.000 0.204 350 D C 2.099 178.379 176.300 -0.034 0.000 0.982 350 D CA 1.100 55.082 54.000 -0.030 0.000 0.857 350 D CB -0.196 40.597 40.800 -0.011 0.000 0.934 350 D HN 0.404 nan 8.370 nan 0.000 0.475 351 A N -0.288 122.453 122.820 -0.132 0.000 1.898 351 A HA -0.047 4.279 4.320 0.010 0.000 0.214 351 A C 2.572 179.963 177.584 -0.323 0.000 1.183 351 A CA 1.078 52.990 52.037 -0.208 0.000 0.622 351 A CB -0.635 18.254 19.000 -0.184 0.000 0.824 351 A HN 0.155 nan 8.150 nan 0.000 0.444 352 V N 0.672 120.343 119.914 -0.404 0.000 2.287 352 V HA -0.313 3.814 4.120 0.010 0.000 0.248 352 V C 2.446 178.381 176.094 -0.265 0.000 1.053 352 V CA 2.196 64.294 62.300 -0.336 0.000 1.027 352 V CB -0.782 30.828 31.823 -0.354 0.000 0.646 352 V HN 0.574 nan 8.190 nan 0.000 0.447 353 I N -0.589 119.788 120.570 -0.321 0.000 2.127 353 I HA -0.325 3.851 4.170 0.010 0.000 0.241 353 I C 2.471 178.426 176.117 -0.269 0.000 1.075 353 I CA 2.150 63.252 61.300 -0.331 0.000 1.334 353 I CB -0.650 37.192 38.000 -0.263 0.000 1.040 353 I HN 0.371 nan 8.210 nan 0.000 0.405 354 H N -0.031 118.784 119.070 -0.426 0.000 2.319 354 H HA -0.233 4.329 4.556 0.010 0.000 0.299 354 H C 2.167 177.185 175.328 -0.516 0.000 1.092 354 H CA 1.894 57.500 56.048 -0.737 0.000 1.302 354 H CB -0.012 28.676 29.762 -1.789 0.000 1.373 354 H HN 0.263 nan 8.280 nan 0.000 0.497 355 E N 0.522 120.540 120.200 -0.304 0.000 2.274 355 E HA -0.080 4.276 4.350 0.010 0.000 0.194 355 E C 1.847 178.573 176.600 0.210 0.000 0.996 355 E CA 0.601 57.017 56.400 0.027 0.000 0.840 355 E CB -0.223 29.422 29.700 -0.091 0.000 0.772 355 E HN 0.497 nan 8.360 nan 0.000 0.491 356 I N 0.407 121.065 120.570 0.146 0.000 2.193 356 I HA -0.283 3.893 4.170 0.010 0.000 0.240 356 I C 2.408 178.656 176.117 0.217 0.000 1.084 356 I CA 1.212 62.623 61.300 0.184 0.000 1.365 356 I CB -0.222 37.774 38.000 -0.007 0.000 1.064 356 I HN 0.187 nan 8.210 nan 0.000 0.410 357 Q N 0.092 119.975 119.800 0.139 0.000 2.096 357 Q HA -0.264 4.082 4.340 0.010 0.000 0.204 357 Q C 2.316 178.367 176.000 0.084 0.000 0.982 357 Q CA 1.447 57.309 55.803 0.099 0.000 0.850 357 Q CB -0.335 28.456 28.738 0.089 0.000 0.901 357 Q HN 0.443 nan 8.270 nan 0.000 0.422 358 R N 0.652 121.274 120.500 0.203 0.000 2.070 358 R HA -0.165 4.181 4.340 0.010 0.000 0.233 358 R C 2.254 178.537 176.300 -0.029 0.000 1.137 358 R CA 1.156 57.313 56.100 0.094 0.000 0.945 358 R CB -0.269 30.140 30.300 0.181 0.000 0.845 358 R HN 0.199 nan 8.270 nan 0.000 0.430 359 L N 0.766 122.064 121.223 0.124 0.000 2.093 359 L HA 0.002 4.348 4.340 0.010 0.000 0.208 359 L C 2.230 179.201 176.870 0.168 0.000 1.085 359 L CA 2.123 57.086 54.840 0.205 0.000 0.755 359 L CB -0.929 41.367 42.059 0.394 0.000 0.904 359 L HN 0.378 nan 8.230 nan 0.000 0.435 360 G N -0.935 107.954 108.800 0.149 0.000 2.553 360 G HA2 -0.386 3.580 3.960 0.010 0.000 0.218 360 G HA3 -0.386 3.580 3.960 0.010 0.000 0.218 360 G C 0.624 175.414 174.900 -0.182 0.000 1.195 360 G CA 1.021 46.019 45.100 -0.170 0.000 0.779 360 G HN 0.593 nan 8.290 nan 0.000 0.577 361 D N -1.899 118.439 120.400 -0.103 0.000 2.716 361 D HA -0.117 4.529 4.640 0.010 0.000 0.239 361 D C 1.143 177.376 176.300 -0.111 0.000 1.125 361 D CA 0.216 54.168 54.000 -0.079 0.000 0.681 361 D CB -1.232 39.611 40.800 0.072 0.000 1.070 361 D HN 0.116 nan 8.370 nan 0.000 0.432 362 L N 0.051 121.179 121.223 -0.158 0.000 2.376 362 L HA 0.212 4.558 4.340 0.010 0.000 0.219 362 L C 1.338 178.106 176.870 -0.171 0.000 1.133 362 L CA 1.075 55.817 54.840 -0.164 0.000 0.816 362 L CB -0.130 41.833 42.059 -0.161 0.000 0.933 362 L HN 0.466 nan 8.230 nan 0.000 0.449 363 I N -0.364 120.099 120.570 -0.178 0.000 2.862 363 I HA 0.137 4.314 4.170 0.010 0.000 0.285 363 I C -1.550 174.455 176.117 -0.186 0.000 1.339 363 I CA -1.082 60.094 61.300 -0.206 0.000 1.002 363 I CB 1.212 39.100 38.000 -0.186 0.000 1.618 363 I HN -0.071 nan 8.210 nan 0.000 0.593 364 P HA -0.164 nan 4.420 nan 0.000 0.214 364 P C 1.047 178.392 177.300 0.075 0.000 1.163 364 P CA 1.704 64.787 63.100 -0.028 0.000 0.883 364 P CB 0.012 31.729 31.700 0.029 0.000 0.788 365 F N -2.705 117.321 119.950 0.127 0.000 2.668 365 F HA 0.655 5.188 4.527 0.010 0.000 0.297 365 F C 1.094 177.064 175.800 0.283 0.000 1.124 365 F CA -0.488 57.643 58.000 0.218 0.000 1.353 365 F CB -0.845 38.311 39.000 0.260 0.000 0.992 365 F HN 0.046 nan 8.300 nan 0.000 0.524 366 G N 0.738 109.588 108.800 0.082 0.000 2.601 366 G HA2 -0.155 3.811 3.960 0.010 0.000 0.261 366 G HA3 -0.155 3.811 3.960 0.010 0.000 0.261 366 G C -0.921 174.044 174.900 0.110 0.000 1.289 366 G CA -0.328 44.823 45.100 0.085 0.000 0.920 366 G HN 0.510 nan 8.290 nan 0.000 0.571 367 V N 1.659 121.626 119.914 0.088 0.000 2.540 367 V HA 0.541 4.667 4.120 0.010 0.000 0.302 367 V C -1.968 174.077 176.094 -0.082 0.000 1.035 367 V CA -1.208 61.103 62.300 0.018 0.000 0.873 367 V CB 2.014 33.780 31.823 -0.095 0.000 0.992 367 V HN 0.694 nan 8.190 nan 0.000 0.428 368 P HA 0.051 nan 4.420 nan 0.000 0.260 368 P C -0.713 176.391 177.300 -0.327 0.000 1.172 368 P CA 0.577 63.373 63.100 -0.506 0.000 0.760 368 P CB 0.105 31.536 31.700 -0.449 0.000 0.773 369 H N -0.026 118.844 119.070 -0.332 0.000 2.559 369 H HA 0.668 5.230 4.556 0.011 0.000 0.343 369 H C 0.658 175.860 175.328 -0.210 0.000 1.209 369 H CA -0.083 55.827 56.048 -0.230 0.000 1.287 369 H CB 1.013 30.692 29.762 -0.138 0.000 1.650 369 H HN 0.334 nan 8.280 nan 0.000 0.567 370 T N -1.781 112.741 114.554 -0.054 0.000 2.901 370 T HA 0.547 4.903 4.350 0.010 0.000 0.293 370 T C -0.422 174.231 174.700 -0.079 0.000 1.084 370 T CA -1.017 61.036 62.100 -0.078 0.000 1.008 370 T CB 0.780 69.580 68.868 -0.113 0.000 1.170 370 T HN 0.498 nan 8.240 nan 0.000 0.509 371 V N 0.100 119.925 119.914 -0.148 0.000 2.732 371 V HA 0.547 4.674 4.120 0.010 0.000 0.297 371 V C 1.139 177.119 176.094 -0.190 0.000 1.060 371 V CA -0.031 62.103 62.300 -0.276 0.000 1.038 371 V CB 0.557 32.150 31.823 -0.383 0.000 1.003 371 V HN 1.167 nan 8.190 nan 0.000 0.481 372 T N -0.444 113.998 114.554 -0.186 0.000 3.086 372 T HA 0.305 4.661 4.350 0.010 0.000 0.250 372 T C 0.248 174.891 174.700 -0.095 0.000 1.074 372 T CA 0.288 62.321 62.100 -0.111 0.000 0.988 372 T CB -0.602 68.223 68.868 -0.072 0.000 0.988 372 T HN 1.073 nan 8.240 nan 0.000 0.530 373 K N -0.288 120.038 120.400 -0.122 0.000 2.660 373 K HA 0.373 4.699 4.320 0.010 0.000 0.285 373 K C -2.320 174.217 176.600 -0.105 0.000 0.997 373 K CA -1.020 55.213 56.287 -0.091 0.000 0.861 373 K CB 0.190 32.646 32.500 -0.074 0.000 1.469 373 K HN -0.164 nan 8.250 nan 0.000 0.395 374 D N 1.190 121.550 120.400 -0.067 0.000 2.478 374 D HA 0.191 4.837 4.640 0.010 0.000 0.234 374 D C -0.718 175.545 176.300 -0.061 0.000 1.154 374 D CA 1.027 54.994 54.000 -0.055 0.000 0.874 374 D CB 0.793 41.579 40.800 -0.024 0.000 1.198 374 D HN 0.474 nan 8.370 nan 0.000 0.455 375 T N 1.876 116.401 114.554 -0.049 0.000 2.933 375 T HA 0.283 4.639 4.350 0.010 0.000 0.305 375 T C -0.849 173.890 174.700 0.065 0.000 1.092 375 T CA -0.877 61.201 62.100 -0.036 0.000 1.008 375 T CB 1.464 70.231 68.868 -0.169 0.000 1.102 375 T HN 0.184 nan 8.240 nan 0.000 0.469 376 Q N 1.878 121.738 119.800 0.099 0.000 2.257 376 Q HA 0.639 4.986 4.340 0.010 0.000 0.255 376 Q C -1.388 174.771 176.000 0.265 0.000 0.920 376 Q CA -0.588 55.299 55.803 0.141 0.000 0.927 376 Q CB 1.896 30.677 28.738 0.072 0.000 1.229 376 Q HN 0.598 nan 8.270 nan 0.000 0.433 377 F N 1.610 121.632 119.950 0.121 0.000 2.588 377 F HA 0.271 4.805 4.527 0.010 0.000 0.318 377 F C -0.180 175.693 175.800 0.122 0.000 1.155 377 F CA -0.611 57.485 58.000 0.159 0.000 0.967 377 F CB 1.178 40.332 39.000 0.257 0.000 1.236 377 F HN 0.599 nan 8.300 nan 0.000 0.455 378 R N 3.784 124.035 120.500 -0.415 0.000 3.460 378 R HA -0.229 4.117 4.340 0.010 0.000 0.254 378 R C 0.947 177.016 176.300 -0.386 0.000 1.028 378 R CA 1.065 56.970 56.100 -0.326 0.000 0.688 378 R CB -1.961 28.205 30.300 -0.224 0.000 1.062 378 R HN 1.486 nan 8.270 nan 0.000 0.463 379 G N -1.957 106.672 108.800 -0.284 0.000 2.136 379 G HA2 -0.335 3.631 3.960 0.010 0.000 0.242 379 G HA3 -0.335 3.631 3.960 0.010 0.000 0.242 379 G C -0.278 174.383 174.900 -0.397 0.000 0.989 379 G CA 0.377 45.274 45.100 -0.338 0.000 0.682 379 G HN 0.392 nan 8.290 nan 0.000 0.522 380 Y N -1.310 119.048 120.300 0.096 0.000 2.549 380 Y HA 0.685 5.241 4.550 0.010 0.000 0.339 380 Y C 0.386 176.350 175.900 0.106 0.000 1.053 380 Y CA -1.405 56.759 58.100 0.107 0.000 1.105 380 Y CB 2.056 40.600 38.460 0.140 0.000 1.258 380 Y HN 0.070 nan 8.280 nan 0.000 0.478 381 V N 3.890 123.957 119.914 0.255 0.000 2.384 381 V HA 0.393 4.519 4.120 0.010 0.000 0.287 381 V C -0.410 175.747 176.094 0.105 0.000 1.020 381 V CA -0.761 61.626 62.300 0.145 0.000 0.850 381 V CB 1.156 33.033 31.823 0.091 0.000 0.987 381 V HN 0.539 nan 8.190 nan 0.000 0.436 382 I N 7.670 128.278 120.570 0.063 0.000 2.328 382 I HA 0.361 4.537 4.170 0.010 0.000 0.287 382 I C -2.361 173.730 176.117 -0.043 0.000 1.012 382 I CA -1.998 59.299 61.300 -0.004 0.000 1.195 382 I CB 1.892 39.872 38.000 -0.033 0.000 1.350 382 I HN 0.406 nan 8.210 nan 0.000 0.464 383 P HA -0.004 nan 4.420 nan 0.000 0.269 383 P C -0.413 176.848 177.300 -0.065 0.000 1.215 383 P CA -0.431 62.645 63.100 -0.039 0.000 0.780 383 P CB 0.524 32.209 31.700 -0.024 0.000 0.898 384 K N 2.944 123.307 120.400 -0.060 0.000 2.530 384 K HA -0.122 4.204 4.320 0.010 0.000 0.280 384 K C 0.445 177.001 176.600 -0.073 0.000 1.004 384 K CA 0.583 56.826 56.287 -0.072 0.000 1.071 384 K CB -0.333 32.135 32.500 -0.053 0.000 0.876 384 K HN 0.465 nan 8.250 nan 0.000 0.487 385 N N 0.944 119.590 118.700 -0.090 0.000 2.909 385 N HA -0.153 4.593 4.740 0.010 0.000 0.242 385 N C -0.962 174.496 175.510 -0.087 0.000 0.975 385 N CA 1.346 54.345 53.050 -0.084 0.000 0.921 385 N CB -1.444 37.004 38.487 -0.064 0.000 1.112 385 N HN 0.608 nan 8.380 nan 0.000 0.581 386 T N 1.908 116.405 114.554 -0.094 0.000 2.888 386 T HA 0.068 4.424 4.350 0.010 0.000 0.301 386 T C 0.713 175.349 174.700 -0.106 0.000 1.001 386 T CA 0.062 62.102 62.100 -0.100 0.000 1.147 386 T CB 1.096 69.901 68.868 -0.105 0.000 0.931 386 T HN 0.030 nan 8.240 nan 0.000 0.541 387 E N 1.669 121.804 120.200 -0.110 0.000 2.384 387 E HA 0.268 4.625 4.350 0.010 0.000 0.266 387 E C -0.666 175.857 176.600 -0.128 0.000 1.012 387 E CA -0.213 56.108 56.400 -0.131 0.000 0.901 387 E CB 0.627 30.248 29.700 -0.133 0.000 0.967 387 E HN 0.273 nan 8.360 nan 0.000 0.435 388 V N 4.659 124.487 119.914 -0.143 0.000 2.540 388 V HA 0.307 4.433 4.120 0.010 0.000 0.302 388 V C -0.827 175.155 176.094 -0.187 0.000 1.035 388 V CA -0.656 61.571 62.300 -0.122 0.000 0.873 388 V CB 1.156 32.958 31.823 -0.035 0.000 0.992 388 V HN 0.559 nan 8.190 nan 0.000 0.428 389 F N 6.393 126.252 119.950 -0.152 0.000 2.311 389 F HA 0.436 4.970 4.527 0.012 0.000 0.371 389 F C -2.087 173.628 175.800 -0.142 0.000 1.083 389 F CA -2.209 55.748 58.000 -0.072 0.000 1.113 389 F CB 2.111 41.048 39.000 -0.105 0.000 1.349 389 F HN 0.306 nan 8.300 nan 0.000 0.470 390 P HA 0.069 nan 4.420 nan 0.000 0.279 390 P C -0.367 176.991 177.300 0.098 0.000 1.318 390 P CA 0.005 63.080 63.100 -0.041 0.000 0.819 390 P CB 1.282 32.881 31.700 -0.169 0.000 0.927 391 V N 6.377 126.350 119.914 0.098 0.000 2.287 391 V HA 0.017 4.144 4.120 0.010 0.000 0.246 391 V C 2.033 178.206 176.094 0.132 0.000 1.165 391 V CA 0.124 62.539 62.300 0.191 0.000 1.088 391 V CB -0.397 31.549 31.823 0.205 0.000 1.242 391 V HN 0.472 nan 8.190 nan 0.000 0.497 392 L N 2.389 123.671 121.223 0.097 0.000 2.265 392 L HA -0.120 4.226 4.340 0.010 0.000 0.215 392 L C 2.505 179.412 176.870 0.062 0.000 1.117 392 L CA 1.414 56.277 54.840 0.038 0.000 0.782 392 L CB -0.520 41.524 42.059 -0.026 0.000 0.914 392 L HN 0.702 nan 8.230 nan 0.000 0.441 393 S N 0.203 115.976 115.700 0.121 0.000 2.399 393 S HA -0.172 4.304 4.470 0.010 0.000 0.231 393 S C 2.242 177.012 174.600 0.284 0.000 1.022 393 S CA 1.592 59.914 58.200 0.204 0.000 0.983 393 S CB -0.149 63.185 63.200 0.224 0.000 0.803 393 S HN 0.633 nan 8.310 nan 0.000 0.480 394 S N 0.653 116.481 115.700 0.214 0.000 2.461 394 S HA 0.271 4.747 4.470 0.010 0.000 0.228 394 S C 1.930 176.654 174.600 0.206 0.000 1.005 394 S CA 0.697 59.027 58.200 0.216 0.000 0.942 394 S CB -0.434 62.873 63.200 0.180 0.000 0.776 394 S HN 0.620 nan 8.310 nan 0.000 0.514 395 A N 2.419 125.335 122.820 0.161 0.000 1.855 395 A HA 0.321 4.647 4.320 0.010 0.000 0.213 395 A C 2.195 179.908 177.584 0.215 0.000 1.195 395 A CA 0.948 53.086 52.037 0.168 0.000 0.610 395 A CB -0.861 18.191 19.000 0.086 0.000 0.837 395 A HN 0.506 nan 8.150 nan 0.000 0.444 396 L N -1.026 120.234 121.223 0.061 0.000 2.349 396 L HA -0.175 4.172 4.340 0.010 0.000 0.220 396 L C 1.313 177.925 176.870 -0.430 0.000 1.130 396 L CA 1.187 55.924 54.840 -0.172 0.000 0.791 396 L CB -0.553 41.303 42.059 -0.338 0.000 0.918 396 L HN 0.553 nan 8.230 nan 0.000 0.444 397 H N -2.661 116.476 119.070 0.112 0.000 2.785 397 H HA 0.142 4.705 4.556 0.010 0.000 0.268 397 H C 0.004 175.473 175.328 0.236 0.000 1.153 397 H CA -0.552 55.564 56.048 0.112 0.000 1.111 397 H CB 0.289 30.098 29.762 0.079 0.000 1.633 397 H HN 0.008 nan 8.280 nan 0.000 0.576 398 D N 2.431 123.084 120.400 0.422 0.000 2.389 398 D HA -0.032 4.614 4.640 0.010 0.000 0.263 398 D C -1.565 174.895 176.300 0.266 0.000 1.255 398 D CA -1.399 52.804 54.000 0.339 0.000 0.914 398 D CB 1.280 42.323 40.800 0.405 0.000 1.116 398 D HN 0.202 nan 8.370 nan 0.000 0.502 399 P HA -0.066 nan 4.420 nan 0.000 0.230 399 P C 1.246 178.500 177.300 -0.076 0.000 1.158 399 P CA 0.491 63.631 63.100 0.066 0.000 0.769 399 P CB 0.175 31.908 31.700 0.055 0.000 0.807 400 R N -0.541 119.844 120.500 -0.191 0.000 2.092 400 R HA -0.126 4.220 4.340 0.010 0.000 0.231 400 R C 1.322 177.235 176.300 -0.646 0.000 1.119 400 R CA 1.510 57.332 56.100 -0.463 0.000 0.970 400 R CB -0.473 29.407 30.300 -0.699 0.000 0.864 400 R HN 0.187 nan 8.270 nan 0.000 0.440 401 Y N -1.638 118.457 120.300 -0.342 0.000 2.478 401 Y HA 0.227 4.783 4.550 0.011 0.000 0.261 401 Y C -0.268 174.975 175.900 -1.096 0.000 1.127 401 Y CA -0.408 57.261 58.100 -0.718 0.000 1.288 401 Y CB 0.672 38.587 38.460 -0.909 0.000 1.084 401 Y HN -0.115 nan 8.280 nan 0.000 0.530 402 F N 1.132 121.005 119.950 -0.127 0.000 2.646 402 F HA 0.252 4.785 4.527 0.010 0.000 0.364 402 F C 0.115 175.826 175.800 -0.149 0.000 1.137 402 F CA -1.860 55.925 58.000 -0.357 0.000 1.085 402 F CB 0.647 39.310 39.000 -0.562 0.000 1.331 402 F HN -0.125 nan 8.300 nan 0.000 0.472 403 E N 1.746 122.002 120.200 0.094 0.000 2.452 403 E HA 0.060 4.416 4.350 0.010 0.000 0.261 403 E C 0.053 176.837 176.600 0.307 0.000 0.987 403 E CA 0.655 57.145 56.400 0.149 0.000 0.926 403 E CB 0.482 30.264 29.700 0.137 0.000 0.934 403 E HN 0.764 nan 8.360 nan 0.000 0.452 404 T N 4.142 118.833 114.554 0.228 0.000 3.936 404 T HA -0.054 4.302 4.350 0.010 0.000 0.373 404 T C -2.213 172.670 174.700 0.305 0.000 0.759 404 T CA 0.333 62.596 62.100 0.273 0.000 2.004 404 T CB -0.861 68.167 68.868 0.268 0.000 1.792 404 T HN 0.563 nan 8.240 nan 0.000 0.827 405 P HA 0.067 nan 4.420 nan 0.000 0.229 405 P C 0.725 178.181 177.300 0.259 0.000 1.160 405 P CA 0.943 64.155 63.100 0.187 0.000 0.777 405 P CB 0.113 31.953 31.700 0.233 0.000 0.814 406 N N -1.784 117.057 118.700 0.235 0.000 2.234 406 N HA 0.108 4.854 4.740 0.010 0.000 0.227 406 N C -0.485 175.157 175.510 0.220 0.000 1.151 406 N CA 0.095 53.282 53.050 0.227 0.000 0.865 406 N CB 0.413 38.986 38.487 0.143 0.000 1.066 406 N HN -0.047 nan 8.380 nan 0.000 0.515 407 T N -0.096 114.596 114.554 0.230 0.000 2.887 407 T HA 0.267 4.624 4.350 0.010 0.000 0.288 407 T C -0.885 173.943 174.700 0.213 0.000 1.021 407 T CA -0.616 61.610 62.100 0.211 0.000 1.000 407 T CB 1.470 70.427 68.868 0.148 0.000 1.034 407 T HN -0.012 nan 8.240 nan 0.000 0.467 408 F N 3.348 123.303 119.950 0.009 0.000 2.484 408 F HA 0.529 5.063 4.527 0.010 0.000 0.360 408 F C 0.432 176.093 175.800 -0.233 0.000 1.101 408 F CA -0.265 57.670 58.000 -0.107 0.000 1.251 408 F CB 0.368 39.230 39.000 -0.231 0.000 1.132 408 F HN 0.533 nan 8.300 nan 0.000 0.570 409 N N 6.933 125.034 118.700 -0.998 0.000 3.357 409 N HA 0.217 4.964 4.740 0.010 0.000 0.206 409 N C -2.602 172.424 175.510 -0.806 0.000 1.458 409 N CA -1.283 51.262 53.050 -0.841 0.000 0.776 409 N CB 0.943 38.943 38.487 -0.812 0.000 1.626 409 N HN 0.119 nan 8.380 nan 0.000 0.644 410 P HA -0.025 nan 4.420 nan 0.000 0.218 410 P C 1.397 178.576 177.300 -0.203 0.000 1.146 410 P CA 1.350 64.177 63.100 -0.454 0.000 0.813 410 P CB 0.127 31.501 31.700 -0.544 0.000 0.778 411 G N -0.503 108.154 108.800 -0.238 0.000 2.507 411 G HA2 -0.315 3.651 3.960 0.010 0.000 0.221 411 G HA3 -0.315 3.651 3.960 0.010 0.000 0.221 411 G C 1.095 175.938 174.900 -0.096 0.000 1.119 411 G CA 0.973 45.986 45.100 -0.145 0.000 0.751 411 G HN 0.400 nan 8.290 nan 0.000 0.574 412 H N -1.443 117.590 119.070 -0.061 0.000 2.541 412 H HA -0.002 4.560 4.556 0.010 0.000 0.289 412 H C 1.059 176.092 175.328 -0.491 0.000 1.054 412 H CA 0.791 56.721 56.048 -0.198 0.000 1.250 412 H CB -0.051 29.632 29.762 -0.132 0.000 1.369 412 H HN 0.511 nan 8.280 nan 0.000 0.578 413 F N -0.450 119.497 119.950 -0.005 0.000 2.781 413 F HA 0.279 4.812 4.527 0.010 0.000 0.322 413 F C -0.283 175.448 175.800 -0.115 0.000 1.108 413 F CA -0.163 57.767 58.000 -0.116 0.000 1.179 413 F CB 0.988 39.843 39.000 -0.241 0.000 1.072 413 F HN -0.107 nan 8.300 nan 0.000 0.545 414 L N 1.551 122.801 121.223 0.046 0.000 2.325 414 L HA 0.353 4.699 4.340 0.010 0.000 0.281 414 L C -0.361 176.512 176.870 0.004 0.000 1.004 414 L CA -1.055 53.803 54.840 0.031 0.000 0.823 414 L CB 1.226 43.318 42.059 0.055 0.000 1.236 414 L HN 0.047 nan 8.230 nan 0.000 0.415 415 D N 2.505 122.904 120.400 -0.001 0.000 2.380 415 D HA 0.102 4.748 4.640 0.010 0.000 0.254 415 D C 1.112 177.412 176.300 0.000 0.000 1.288 415 D CA -0.044 53.951 54.000 -0.008 0.000 1.008 415 D CB 0.879 41.671 40.800 -0.012 0.000 1.099 415 D HN 0.473 nan 8.370 nan 0.000 0.537 416 A N -0.443 122.374 122.820 -0.004 0.000 2.121 416 A HA -0.120 4.206 4.320 0.010 0.000 0.218 416 A C 1.284 178.869 177.584 0.002 0.000 1.154 416 A CA 0.678 52.714 52.037 -0.002 0.000 0.679 416 A CB -0.618 18.378 19.000 -0.006 0.000 0.795 416 A HN 0.536 nan 8.150 nan 0.000 0.458 417 N N -0.417 118.285 118.700 0.004 0.000 2.273 417 N HA 0.187 4.933 4.740 0.010 0.000 0.231 417 N C 0.906 176.424 175.510 0.014 0.000 1.134 417 N CA 0.725 53.778 53.050 0.006 0.000 0.856 417 N CB 0.467 38.956 38.487 0.003 0.000 1.068 417 N HN 0.501 nan 8.380 nan 0.000 0.510 418 G N 0.707 109.520 108.800 0.022 0.000 2.258 418 G HA2 -0.284 3.682 3.960 0.010 0.000 0.274 418 G HA3 -0.284 3.682 3.960 0.010 0.000 0.274 418 G C 0.232 175.157 174.900 0.042 0.000 1.021 418 G CA 0.612 45.738 45.100 0.042 0.000 0.798 418 G HN 0.574 nan 8.290 nan 0.000 0.507 419 A N -0.858 121.977 122.820 0.025 0.000 2.295 419 A HA 0.806 5.132 4.320 0.010 0.000 0.318 419 A C 0.234 177.825 177.584 0.012 0.000 1.134 419 A CA -0.468 51.579 52.037 0.017 0.000 0.827 419 A CB 1.149 20.152 19.000 0.006 0.000 1.136 419 A HN 1.462 nan 8.150 nan 0.000 0.493 420 L N 2.090 123.315 121.223 0.003 0.000 2.385 420 L HA 0.338 4.684 4.340 0.010 0.000 0.281 420 L C 0.520 177.374 176.870 -0.025 0.000 1.106 420 L CA 0.154 54.988 54.840 -0.011 0.000 0.856 420 L CB 0.115 42.159 42.059 -0.024 0.000 1.186 420 L HN 0.631 nan 8.230 nan 0.000 0.453 421 K N 4.805 125.191 120.400 -0.025 0.000 2.265 421 K HA 0.696 5.022 4.320 0.010 0.000 0.267 421 K C -0.079 176.488 176.600 -0.054 0.000 0.994 421 K CA -0.571 55.691 56.287 -0.041 0.000 0.860 421 K CB 0.910 33.381 32.500 -0.049 0.000 1.099 421 K HN 0.674 nan 8.250 nan 0.000 0.448 422 R N 2.758 123.229 120.500 -0.049 0.000 2.817 422 R HA -0.012 4.334 4.340 0.010 0.000 0.264 422 R C -0.296 175.967 176.300 -0.061 0.000 1.009 422 R CA 0.314 56.392 56.100 -0.036 0.000 1.133 422 R CB -0.381 29.913 30.300 -0.009 0.000 1.013 422 R HN 0.925 nan 8.270 nan 0.000 0.453 423 N N -0.127 118.555 118.700 -0.030 0.000 2.500 423 N HA 0.102 4.849 4.740 0.010 0.000 0.291 423 N C -0.074 175.365 175.510 -0.119 0.000 1.092 423 N CA -0.446 52.526 53.050 -0.130 0.000 0.890 423 N CB 2.126 40.454 38.487 -0.266 0.000 1.466 423 N HN 0.744 nan 8.380 nan 0.000 0.507 424 E N 1.986 121.986 120.200 -0.333 0.000 2.267 424 E HA -0.040 4.316 4.350 0.010 0.000 0.197 424 E C 1.502 177.768 176.600 -0.557 0.000 0.998 424 E CA 1.622 57.746 56.400 -0.460 0.000 0.830 424 E CB -0.064 29.274 29.700 -0.604 0.000 0.751 424 E HN 0.773 nan 8.360 nan 0.000 0.491 425 G N -0.600 107.793 108.800 -0.677 0.000 2.744 425 G HA2 -0.145 3.821 3.960 0.010 0.000 0.211 425 G HA3 -0.145 3.821 3.960 0.010 0.000 0.211 425 G C 0.048 175.108 174.900 0.266 0.000 1.143 425 G CA -0.354 44.594 45.100 -0.252 0.000 0.788 425 G HN 0.235 nan 8.290 nan 0.000 0.534 426 F N 2.510 122.553 119.950 0.155 0.000 2.351 426 F HA 0.522 5.055 4.527 0.010 0.000 0.362 426 F C 0.751 176.648 175.800 0.161 0.000 1.131 426 F CA -1.331 56.837 58.000 0.280 0.000 1.187 426 F CB 0.585 39.877 39.000 0.486 0.000 1.434 426 F HN 0.057 nan 8.300 nan 0.000 0.553 427 M N 6.105 125.569 119.600 -0.227 0.000 3.200 427 M HA 0.370 4.857 4.480 0.010 0.000 0.335 427 M C -2.395 173.719 176.300 -0.310 0.000 1.446 427 M CA -1.483 53.694 55.300 -0.204 0.000 0.691 427 M CB 0.421 32.978 32.600 -0.072 0.000 1.409 427 M HN 0.078 nan 8.290 nan 0.000 0.488 428 P HA -0.107 nan 4.420 nan 0.000 0.218 428 P C 0.551 177.517 177.300 -0.557 0.000 1.148 428 P CA 1.527 64.253 63.100 -0.623 0.000 0.822 428 P CB -0.144 31.012 31.700 -0.907 0.000 0.784 429 F N -0.671 119.175 119.950 -0.173 0.000 2.664 429 F HA 0.274 4.808 4.527 0.010 0.000 0.301 429 F C 1.507 177.272 175.800 -0.058 0.000 1.126 429 F CA 0.091 58.040 58.000 -0.085 0.000 1.373 429 F CB -0.596 38.375 39.000 -0.048 0.000 1.042 429 F HN -0.080 nan 8.300 nan 0.000 0.535 430 S N 0.071 115.789 115.700 0.030 0.000 3.683 430 S HA -0.158 4.318 4.470 0.010 0.000 0.636 430 S C -0.826 173.807 174.600 0.056 0.000 2.235 430 S CA -0.001 58.217 58.200 0.030 0.000 2.445 430 S CB -0.795 62.443 63.200 0.062 0.000 0.330 430 S HN 0.231 nan 8.310 nan 0.000 1.763 431 L N 0.789 122.036 121.223 0.040 0.000 2.424 431 L HA 0.704 5.051 4.340 0.010 0.000 0.258 431 L C 0.740 177.641 176.870 0.053 0.000 0.995 431 L CA -0.069 54.793 54.840 0.037 0.000 0.821 431 L CB 1.639 43.696 42.059 -0.003 0.000 1.383 431 L HN 1.669 nan 8.230 nan 0.000 0.410 432 G N 1.154 109.993 108.800 0.066 0.000 2.482 432 G HA2 -0.199 3.767 3.960 0.010 0.000 0.214 432 G HA3 -0.199 3.767 3.960 0.010 0.000 0.214 432 G C 0.174 175.152 174.900 0.129 0.000 1.271 432 G CA 0.025 45.175 45.100 0.085 0.000 0.944 432 G HN 0.621 nan 8.290 nan 0.000 0.568 433 K N 0.101 120.605 120.400 0.173 0.000 2.211 433 K HA 0.029 4.355 4.320 0.010 0.000 0.203 433 K C 2.210 179.010 176.600 0.335 0.000 1.050 433 K CA 0.961 57.402 56.287 0.257 0.000 0.945 433 K CB -0.042 32.657 32.500 0.331 0.000 0.732 433 K HN 0.231 nan 8.250 nan 0.000 0.451 434 R N 0.914 121.553 120.500 0.233 0.000 2.317 434 R HA 0.190 4.536 4.340 0.010 0.000 0.208 434 R C 0.853 177.237 176.300 0.139 0.000 0.914 434 R CA -0.244 55.952 56.100 0.160 0.000 1.060 434 R CB -0.435 29.839 30.300 -0.043 0.000 1.015 434 R HN 0.229 nan 8.270 nan 0.000 0.498 435 I N 1.255 121.912 120.570 0.144 0.000 3.055 435 I HA -0.221 3.955 4.170 0.010 0.000 0.308 435 I C 0.709 176.894 176.117 0.113 0.000 1.224 435 I CA 0.288 61.660 61.300 0.120 0.000 1.443 435 I CB 0.605 38.663 38.000 0.098 0.000 1.318 435 I HN 0.178 nan 8.210 nan 0.000 0.577 436 C N 7.944 127.327 119.300 0.138 0.000 2.271 436 C HA -0.087 4.379 4.460 0.010 0.000 0.397 436 C C 1.787 176.816 174.990 0.065 0.000 1.533 436 C CA 0.092 59.193 59.018 0.139 0.000 1.433 436 C CB -1.365 26.565 27.740 0.317 0.000 2.511 436 C HN 0.911 nan 8.230 nan 0.000 0.610 437 L N 4.962 126.226 121.223 0.069 0.000 2.265 437 L HA 0.075 4.421 4.340 0.010 0.000 0.215 437 L C 2.153 179.029 176.870 0.009 0.000 1.117 437 L CA 1.706 56.573 54.840 0.046 0.000 0.782 437 L CB -0.185 41.918 42.059 0.073 0.000 0.914 437 L HN 0.990 nan 8.230 nan 0.000 0.441 438 G N -1.686 107.124 108.800 0.017 0.000 3.393 438 G HA2 -0.056 3.910 3.960 0.010 0.000 0.255 438 G HA3 -0.056 3.910 3.960 0.010 0.000 0.255 438 G C 1.076 175.934 174.900 -0.071 0.000 1.097 438 G CA 0.011 45.111 45.100 0.000 0.000 0.780 438 G HN 0.375 nan 8.290 nan 0.000 0.540 439 E N 0.615 120.682 120.200 -0.223 0.000 2.086 439 E HA -0.160 4.197 4.350 0.010 0.000 0.200 439 E C 2.451 178.803 176.600 -0.412 0.000 1.012 439 E CA 1.586 57.584 56.400 -0.670 0.000 0.812 439 E CB -0.390 28.806 29.700 -0.839 0.000 0.743 439 E HN 0.294 nan 8.360 nan 0.000 0.453 440 G N 0.987 109.651 108.800 -0.227 0.000 2.433 440 G HA2 -0.243 3.723 3.960 0.010 0.000 0.216 440 G HA3 -0.243 3.723 3.960 0.010 0.000 0.216 440 G C 1.602 176.457 174.900 -0.076 0.000 1.186 440 G CA 1.146 46.163 45.100 -0.139 0.000 0.779 440 G HN 0.283 nan 8.290 nan 0.000 0.543 441 I N 1.667 122.210 120.570 -0.045 0.000 2.127 441 I HA -0.213 3.963 4.170 0.010 0.000 0.241 441 I C 3.348 179.488 176.117 0.039 0.000 1.075 441 I CA 1.202 62.505 61.300 0.005 0.000 1.334 441 I CB -0.406 37.607 38.000 0.022 0.000 1.040 441 I HN 0.240 nan 8.210 nan 0.000 0.405 442 A N 0.963 123.817 122.820 0.058 0.000 1.884 442 A HA -0.261 4.065 4.320 0.010 0.000 0.219 442 A C 2.429 180.104 177.584 0.152 0.000 1.197 442 A CA 1.990 54.117 52.037 0.150 0.000 0.637 442 A CB -0.729 18.438 19.000 0.279 0.000 0.827 442 A HN 0.360 nan 8.150 nan 0.000 0.450 443 R N -1.203 119.347 120.500 0.083 0.000 2.115 443 R HA -0.066 4.280 4.340 0.010 0.000 0.230 443 R C 2.228 178.591 176.300 0.105 0.000 1.111 443 R CA 1.622 57.781 56.100 0.099 0.000 0.976 443 R CB -0.734 29.565 30.300 -0.001 0.000 0.870 443 R HN 0.593 nan 8.270 nan 0.000 0.445 444 T N 1.202 115.792 114.554 0.061 0.000 2.737 444 T HA -0.122 4.234 4.350 0.010 0.000 0.265 444 T C 1.575 176.286 174.700 0.018 0.000 1.038 444 T CA 1.231 63.373 62.100 0.070 0.000 1.144 444 T CB -0.108 68.774 68.868 0.022 0.000 0.866 444 T HN 0.370 nan 8.240 nan 0.000 0.434 445 E N 1.174 121.361 120.200 -0.022 0.000 2.033 445 E HA -0.141 4.215 4.350 0.010 0.000 0.199 445 E C 2.300 178.893 176.600 -0.013 0.000 1.011 445 E CA 1.159 57.474 56.400 -0.142 0.000 0.815 445 E CB -0.514 29.267 29.700 0.136 0.000 0.755 445 E HN 0.415 nan 8.360 nan 0.000 0.451 446 L N 0.093 121.426 121.223 0.183 0.000 2.013 446 L HA -0.217 4.130 4.340 0.010 0.000 0.212 446 L C 2.555 179.668 176.870 0.404 0.000 1.073 446 L CA 1.260 56.307 54.840 0.346 0.000 0.753 446 L CB -0.511 41.772 42.059 0.373 0.000 0.890 446 L HN 0.123 nan 8.230 nan 0.000 0.432 447 F N 0.727 120.753 119.950 0.127 0.000 2.060 447 F HA -0.174 4.359 4.527 0.010 0.000 0.295 447 F C 2.237 178.088 175.800 0.084 0.000 1.120 447 F CA 1.482 59.541 58.000 0.099 0.000 1.205 447 F CB -0.374 38.639 39.000 0.020 0.000 0.986 447 F HN -0.168 nan 8.300 nan 0.000 0.470 448 L N -0.968 120.119 121.223 -0.227 0.000 2.046 448 L HA -0.235 4.111 4.340 0.010 0.000 0.208 448 L C 2.489 179.212 176.870 -0.245 0.000 1.077 448 L CA 1.193 55.819 54.840 -0.356 0.000 0.747 448 L CB -0.878 41.000 42.059 -0.303 0.000 0.896 448 L HN 0.114 nan 8.230 nan 0.000 0.432 449 F N -0.875 119.045 119.950 -0.050 0.000 2.163 449 F HA -0.125 4.408 4.527 0.010 0.000 0.297 449 F C 2.270 178.041 175.800 -0.049 0.000 1.094 449 F CA 0.865 58.819 58.000 -0.076 0.000 1.290 449 F CB -1.059 37.838 39.000 -0.172 0.000 1.017 449 F HN -0.126 nan 8.300 nan 0.000 0.483 450 F N 0.858 120.880 119.950 0.120 0.000 2.095 450 F HA -0.249 4.285 4.527 0.010 0.000 0.298 450 F C 2.818 178.632 175.800 0.022 0.000 1.104 450 F CA 2.110 60.137 58.000 0.045 0.000 1.232 450 F CB -1.346 37.606 39.000 -0.080 0.000 0.987 450 F HN 0.036 nan 8.300 nan 0.000 0.475 451 T N -4.153 110.419 114.554 0.030 0.000 2.812 451 T HA -0.117 4.239 4.350 0.010 0.000 0.264 451 T C 1.903 176.619 174.700 0.026 0.000 1.042 451 T CA 1.654 63.711 62.100 -0.071 0.000 1.140 451 T CB -1.018 67.602 68.868 -0.413 0.000 0.870 451 T HN 0.164 nan 8.240 nan 0.000 0.445 452 T N 2.081 116.650 114.554 0.026 0.000 2.788 452 T HA 0.129 4.485 4.350 0.010 0.000 0.268 452 T C 1.911 176.739 174.700 0.214 0.000 1.044 452 T CA 1.087 63.247 62.100 0.100 0.000 1.139 452 T CB -0.427 68.505 68.868 0.108 0.000 0.867 452 T HN 0.346 nan 8.240 nan 0.000 0.454 453 I N 0.439 121.187 120.570 0.296 0.000 2.252 453 I HA -0.071 4.105 4.170 0.010 0.000 0.245 453 I C 2.184 178.606 176.117 0.509 0.000 1.102 453 I CA 1.109 62.667 61.300 0.430 0.000 1.385 453 I CB -0.192 38.065 38.000 0.429 0.000 1.064 453 I HN 0.185 nan 8.210 nan 0.000 0.414 454 L N -0.001 121.466 121.223 0.408 0.000 2.217 454 L HA -0.198 4.148 4.340 0.010 0.000 0.211 454 L C 2.564 179.570 176.870 0.226 0.000 1.107 454 L CA 0.920 55.970 54.840 0.349 0.000 0.783 454 L CB -0.440 41.789 42.059 0.283 0.000 0.919 454 L HN 0.368 nan 8.230 nan 0.000 0.442 455 Q N 0.566 120.463 119.800 0.162 0.000 2.030 455 Q HA -0.226 4.120 4.340 0.010 0.000 0.204 455 Q C 1.534 177.548 176.000 0.024 0.000 0.986 455 Q CA 1.878 57.731 55.803 0.083 0.000 0.843 455 Q CB 0.087 28.858 28.738 0.056 0.000 0.904 455 Q HN 0.557 nan 8.270 nan 0.000 0.420 456 N N -1.317 117.366 118.700 -0.028 0.000 2.336 456 N HA 0.079 4.825 4.740 0.010 0.000 0.189 456 N C -0.858 174.251 175.510 -0.667 0.000 1.113 456 N CA 0.291 53.114 53.050 -0.379 0.000 0.858 456 N CB 0.656 38.789 38.487 -0.590 0.000 0.970 456 N HN 0.045 nan 8.380 nan 0.000 0.471 457 F N -0.173 119.868 119.950 0.151 0.000 2.596 457 F HA 0.290 4.823 4.527 0.010 0.000 0.311 457 F C 0.275 176.191 175.800 0.193 0.000 1.116 457 F CA -0.813 57.300 58.000 0.189 0.000 0.957 457 F CB 1.503 40.683 39.000 0.301 0.000 1.250 457 F HN -0.335 nan 8.300 nan 0.000 0.444 458 S N 2.725 118.615 115.700 0.317 0.000 2.655 458 S HA 0.780 5.256 4.470 0.010 0.000 0.265 458 S C -0.426 174.293 174.600 0.198 0.000 1.240 458 S CA -0.513 57.821 58.200 0.223 0.000 0.986 458 S CB 0.852 64.135 63.200 0.139 0.000 0.985 458 S HN 0.540 nan 8.310 nan 0.000 0.562 459 I N -1.995 118.631 120.570 0.093 0.000 2.865 459 I HA 0.967 5.144 4.170 0.010 0.000 0.302 459 I C -0.848 175.240 176.117 -0.048 0.000 1.140 459 I CA -1.173 60.094 61.300 -0.054 0.000 1.021 459 I CB 1.972 39.925 38.000 -0.078 0.000 1.233 459 I HN 0.658 nan 8.210 nan 0.000 0.427 460 A N 2.692 125.449 122.820 -0.104 0.000 2.612 460 A HA 0.856 5.183 4.320 0.010 0.000 0.293 460 A C -1.269 176.271 177.584 -0.074 0.000 1.075 460 A CA -0.529 51.471 52.037 -0.061 0.000 0.680 460 A CB 1.851 20.833 19.000 -0.031 0.000 1.279 460 A HN 0.829 nan 8.150 nan 0.000 0.411 461 S N 0.019 115.691 115.700 -0.047 0.000 2.546 461 S HA 0.716 5.192 4.470 0.010 0.000 0.274 461 S C -2.002 172.583 174.600 -0.025 0.000 1.121 461 S CA -1.055 57.125 58.200 -0.033 0.000 0.887 461 S CB 1.502 64.690 63.200 -0.020 0.000 1.094 461 S HN 0.496 nan 8.310 nan 0.000 0.474 462 P HA -0.053 nan 4.420 nan 0.000 0.216 462 P C 0.201 177.491 177.300 -0.016 0.000 1.153 462 P CA 0.917 64.007 63.100 -0.016 0.000 0.858 462 P CB -0.344 31.348 31.700 -0.013 0.000 0.789 463 V N 2.420 122.324 119.914 -0.017 0.000 2.529 463 V HA 0.079 4.205 4.120 0.010 0.000 0.292 463 V C -2.041 174.031 176.094 -0.036 0.000 1.028 463 V CA -1.362 60.924 62.300 -0.023 0.000 1.074 463 V CB -0.479 31.330 31.823 -0.024 0.000 0.958 463 V HN 0.055 nan 8.190 nan 0.000 0.481 464 P HA 0.139 nan 4.420 nan 0.000 0.265 464 P C -1.977 175.287 177.300 -0.058 0.000 1.193 464 P CA -1.080 61.999 63.100 -0.036 0.000 0.765 464 P CB 0.127 31.812 31.700 -0.025 0.000 0.823 465 P HA -0.254 nan 4.420 nan 0.000 0.216 465 P C 1.136 178.356 177.300 -0.133 0.000 1.167 465 P CA 1.742 64.771 63.100 -0.118 0.000 0.914 465 P CB -0.234 31.416 31.700 -0.083 0.000 0.793 466 E N -0.936 119.216 120.200 -0.081 0.000 2.485 466 E HA -0.088 4.268 4.350 0.010 0.000 0.194 466 E C 0.073 176.644 176.600 -0.048 0.000 1.098 466 E CA 0.800 57.162 56.400 -0.063 0.000 0.878 466 E CB -0.858 28.829 29.700 -0.021 0.000 0.939 466 E HN 0.296 nan 8.360 nan 0.000 0.503 467 D N 0.872 121.238 120.400 -0.056 0.000 2.571 467 D HA 0.250 4.896 4.640 0.010 0.000 0.239 467 D C -0.096 176.174 176.300 -0.050 0.000 1.267 467 D CA -0.260 53.717 54.000 -0.039 0.000 0.823 467 D CB 0.519 41.303 40.800 -0.025 0.000 1.056 467 D HN 0.228 nan 8.370 nan 0.000 0.494 468 I N 1.825 122.344 120.570 -0.085 0.000 2.281 468 I HA 0.048 4.224 4.170 0.010 0.000 0.293 468 I C 0.343 176.416 176.117 -0.074 0.000 1.085 468 I CA -0.527 60.712 61.300 -0.101 0.000 1.257 468 I CB 0.595 38.487 38.000 -0.180 0.000 1.430 468 I HN -0.242 nan 8.210 nan 0.000 0.489 469 D N 6.496 126.878 120.400 -0.030 0.000 2.425 469 D HA 0.108 4.754 4.640 0.010 0.000 0.247 469 D C 0.465 176.777 176.300 0.020 0.000 1.147 469 D CA 0.268 54.271 54.000 0.004 0.000 0.879 469 D CB 1.092 41.904 40.800 0.018 0.000 1.179 469 D HN 0.409 nan 8.370 nan 0.000 0.456 470 L N 2.594 123.849 121.223 0.054 0.000 2.728 470 L HA 0.181 4.528 4.340 0.010 0.000 0.238 470 L C 0.590 177.553 176.870 0.154 0.000 1.143 470 L CA -0.177 54.735 54.840 0.121 0.000 0.937 470 L CB 0.222 42.369 42.059 0.148 0.000 1.225 470 L HN 0.290 nan 8.230 nan 0.000 0.507 471 T N 2.572 117.184 114.554 0.098 0.000 2.870 471 T HA 0.169 4.525 4.350 0.010 0.000 0.300 471 T C -2.278 172.465 174.700 0.072 0.000 0.989 471 T CA -0.945 61.201 62.100 0.077 0.000 1.139 471 T CB 0.451 69.351 68.868 0.053 0.000 0.920 471 T HN -0.042 nan 8.240 nan 0.000 0.537 472 P HA 0.225 nan 4.420 nan 0.000 0.271 472 P C 0.982 178.308 177.300 0.043 0.000 1.226 472 P CA -0.255 62.868 63.100 0.039 0.000 0.765 472 P CB 0.523 32.222 31.700 -0.001 0.000 0.835 473 R N 3.797 124.329 120.500 0.053 0.000 2.096 473 R HA -0.147 4.199 4.340 0.010 0.000 0.240 473 R C 1.157 177.483 176.300 0.044 0.000 1.139 473 R CA 1.573 57.702 56.100 0.049 0.000 0.952 473 R CB -1.078 29.256 30.300 0.057 0.000 0.854 473 R HN 0.658 nan 8.270 nan 0.000 0.436 474 E N -1.177 119.051 120.200 0.048 0.000 2.288 474 E HA 0.472 4.828 4.350 0.010 0.000 0.268 474 E C -1.563 175.066 176.600 0.048 0.000 0.885 474 E CA -0.680 55.752 56.400 0.053 0.000 0.767 474 E CB 2.127 31.867 29.700 0.066 0.000 1.220 474 E HN 0.265 nan 8.360 nan 0.000 0.427 475 S N 1.199 116.936 115.700 0.060 0.000 2.779 475 S HA 0.715 5.191 4.470 0.010 0.000 0.293 475 S C -0.532 174.129 174.600 0.102 0.000 1.150 475 S CA -0.262 57.974 58.200 0.060 0.000 1.057 475 S CB 0.881 64.113 63.200 0.053 0.000 1.021 475 S HN 0.675 nan 8.310 nan 0.000 0.485 476 G N 1.516 110.371 108.800 0.092 0.000 3.107 476 G HA2 0.402 4.368 3.960 0.010 0.000 0.233 476 G HA3 0.402 4.368 3.960 0.010 0.000 0.233 476 G C 0.655 175.568 174.900 0.023 0.000 1.168 476 G CA 0.144 45.339 45.100 0.158 0.000 0.801 476 G HN 0.912 nan 8.290 nan 0.000 0.605 477 V N 0.472 120.388 119.914 0.003 0.000 3.140 477 V HA 0.313 4.439 4.120 0.010 0.000 0.269 477 V C 0.919 176.859 176.094 -0.258 0.000 1.149 477 V CA 2.036 64.141 62.300 -0.325 0.000 1.162 477 V CB -0.831 30.979 31.823 -0.021 0.000 0.756 477 V HN 1.087 nan 8.190 nan 0.000 0.523 478 G N -0.582 108.136 108.800 -0.136 0.000 2.659 478 G HA2 0.506 4.472 3.960 0.010 0.000 0.296 478 G HA3 0.506 4.472 3.960 0.010 0.000 0.296 478 G C -1.577 173.275 174.900 -0.079 0.000 1.369 478 G CA -0.787 44.236 45.100 -0.128 0.000 0.937 478 G HN 0.166 nan 8.290 nan 0.000 0.485 479 N N -0.348 118.297 118.700 -0.090 0.000 2.443 479 N HA 0.582 5.328 4.740 0.010 0.000 0.295 479 N C -0.243 175.237 175.510 -0.050 0.000 1.076 479 N CA -0.416 52.595 53.050 -0.065 0.000 0.919 479 N CB 2.096 40.524 38.487 -0.098 0.000 1.176 479 N HN 0.609 nan 8.380 nan 0.000 0.487 480 V N 0.519 120.427 119.914 -0.010 0.000 2.407 480 V HA 0.695 4.821 4.120 0.010 0.000 0.291 480 V C -2.523 173.597 176.094 0.042 0.000 1.018 480 V CA -2.266 60.050 62.300 0.028 0.000 0.842 480 V CB 1.618 33.480 31.823 0.065 0.000 0.996 480 V HN 0.480 nan 8.190 nan 0.000 0.426 481 P HA 0.374 nan 4.420 nan 0.000 0.272 481 P C -2.722 174.680 177.300 0.171 0.000 1.230 481 P CA -1.463 61.727 63.100 0.149 0.000 0.788 481 P CB -0.349 31.540 31.700 0.315 0.000 0.949 482 P HA 0.020 nan 4.420 nan 0.000 0.267 482 P C 0.031 177.465 177.300 0.223 0.000 1.200 482 P CA 0.231 63.425 63.100 0.156 0.000 0.772 482 P CB 0.013 31.791 31.700 0.131 0.000 0.855 483 S N 2.167 117.955 115.700 0.146 0.000 2.585 483 S HA 0.502 4.978 4.470 0.010 0.000 0.273 483 S C -0.429 174.266 174.600 0.158 0.000 1.339 483 S CA -0.138 58.120 58.200 0.097 0.000 1.028 483 S CB -0.229 62.970 63.200 -0.002 0.000 0.906 483 S HN 0.551 nan 8.310 nan 0.000 0.528 484 Y N -1.748 118.541 120.300 -0.018 0.000 2.609 484 Y HA 0.583 5.139 4.550 0.010 0.000 0.336 484 Y C -1.124 174.739 175.900 -0.062 0.000 1.129 484 Y CA -1.337 56.744 58.100 -0.032 0.000 1.040 484 Y CB 0.895 39.341 38.460 -0.023 0.000 1.310 484 Y HN 0.584 nan 8.280 nan 0.000 0.460 485 Q N 3.067 122.872 119.800 0.009 0.000 2.274 485 Q HA 0.632 4.978 4.340 0.010 0.000 0.260 485 Q C -1.295 174.698 176.000 -0.011 0.000 0.974 485 Q CA -0.917 54.825 55.803 -0.102 0.000 0.876 485 Q CB 3.236 31.933 28.738 -0.070 0.000 1.297 485 Q HN 0.858 nan 8.270 nan 0.000 0.446 486 I N 1.392 121.883 120.570 -0.131 0.000 2.769 486 I HA 0.423 4.600 4.170 0.010 0.000 0.298 486 I C -1.274 174.694 176.117 -0.249 0.000 1.128 486 I CA -0.972 60.228 61.300 -0.167 0.000 1.031 486 I CB 2.080 39.942 38.000 -0.230 0.000 1.235 486 I HN 0.594 nan 8.210 nan 0.000 0.423 487 R N 6.011 126.360 120.500 -0.251 0.000 2.393 487 R HA 0.465 4.812 4.340 0.010 0.000 0.310 487 R C -1.651 174.445 176.300 -0.339 0.000 0.968 487 R CA -0.480 55.502 56.100 -0.198 0.000 0.867 487 R CB 1.187 31.439 30.300 -0.080 0.000 1.124 487 R HN 0.333 nan 8.270 nan 0.000 0.450 488 F N 3.450 123.321 119.950 -0.131 0.000 2.350 488 F HA 0.294 4.827 4.527 0.010 0.000 0.365 488 F C 0.250 176.096 175.800 0.076 0.000 1.122 488 F CA -0.586 57.331 58.000 -0.137 0.000 1.139 488 F CB 0.584 39.253 39.000 -0.550 0.000 1.220 488 F HN 0.200 nan 8.300 nan 0.000 0.499 489 L N 2.813 124.215 121.223 0.299 0.000 2.439 489 L HA 0.671 5.018 4.340 0.010 0.000 0.259 489 L C 0.664 177.762 176.870 0.379 0.000 1.129 489 L CA -0.870 54.132 54.840 0.270 0.000 0.803 489 L CB 0.783 42.931 42.059 0.149 0.000 1.161 489 L HN 0.622 nan 8.230 nan 0.000 0.462 490 A N 1.031 123.981 122.820 0.216 0.000 2.272 490 A HA 0.559 4.885 4.320 0.010 0.000 0.275 490 A C 0.597 178.186 177.584 0.008 0.000 1.096 490 A CA -0.231 51.859 52.037 0.088 0.000 0.822 490 A CB 0.543 19.577 19.000 0.056 0.000 1.088 490 A HN 0.891 nan 8.150 nan 0.000 0.495 491 R N -1.397 119.046 120.500 -0.095 0.000 2.582 491 R HA 0.200 4.546 4.340 0.010 0.000 0.285 491 R C 0.848 177.106 176.300 -0.070 0.000 0.940 491 R CA 0.620 56.681 56.100 -0.065 0.000 1.072 491 R CB -0.157 30.097 30.300 -0.077 0.000 1.527 491 R HN 0.895 nan 8.270 nan 0.000 0.538 492 H N 0.000 119.010 119.070 -0.100 0.000 2.539 492 H HA 0.000 4.562 4.556 0.010 0.000 0.296 492 H CA 0.000 56.008 56.048 -0.068 0.000 1.023 492 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 492 H HN 0.000 nan 8.280 nan 0.000 0.496