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 3icr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSRKIVVVGG VAGGASVAAR LRRLSEEDEI IXVERGEYIS FANCGLPYYI DATA SEQUENCE GGVITERQKL LVQTVERXSK RFNLDIRVLS EVVKINKEEK TITIKNVTTN DATA SEQUENCE ETYNEAYDVL ILSPGAKPIV PSIPGIEEAK ALFTLRNVPD TDRIKAYIDE DATA SEQUENCE KKPRHATVIG GGFIGVEXVE NLRERGIEVT LVEXANQVXP PIDYEXAAYV DATA SEQUENCE HEHXKNHDVE LVFEDGVDAL EENGAVVRLK SGSVIQTDXL ILAIGVQPES DATA SEQUENCE SLAKGAGLAL GVRGTIKVNE KFQTSDPHIY AIGDAIEVKD FVTETETXIP DATA SEQUENCE LAWPANRQGR XLADIIHGHT DSLYKGTLGT SVAKVFDLTV ATTGLNEKIL DATA SEQUENCE KRLNIPYEVV HVQANSHAGY YPNATPVLIK LIFNKDSGKI YGAQTLGRDG DATA SEQUENCE VDKRXDVIAT AIKANLTVLD LPDLELSYAP PYSSAKDPVN XVGYAASNIV DATA SEQUENCE DGFVDTVQWH EIDRIVENGG YLIDVREPNE LKQGXIKGSI NIPLDELRDR DATA SEQUENCE LEEVPVDKDI YITCQLGXRG YVAARXLXEK GYKVKNVDGG FKLYGTVLPE DATA SEQUENCE RIVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.934 174.900 0.056 0.000 0.946 1 G CA 0.000 45.130 45.100 0.050 0.000 0.502 2 S N -0.983 114.753 115.700 0.060 0.000 2.568 2 S HA 0.917 5.387 4.470 0.000 0.000 0.293 2 S C -0.362 174.289 174.600 0.086 0.000 1.089 2 S CA -0.693 57.539 58.200 0.054 0.000 0.945 2 S CB 1.746 64.964 63.200 0.029 0.000 1.077 2 S HN 0.684 nan 8.310 nan 0.000 0.485 3 R N 1.086 121.644 120.500 0.097 0.000 2.643 3 R HA 0.358 4.698 4.340 0.000 0.000 0.269 3 R C -1.570 174.786 176.300 0.093 0.000 1.037 3 R CA -0.777 55.390 56.100 0.112 0.000 0.894 3 R CB 1.852 32.255 30.300 0.172 0.000 1.238 3 R HN 0.486 nan 8.270 nan 0.000 0.459 4 K N 3.747 124.199 120.400 0.087 0.000 2.268 4 K HA 0.362 4.682 4.320 0.000 0.000 0.276 4 K C -0.909 175.761 176.600 0.117 0.000 1.080 4 K CA -0.234 56.106 56.287 0.088 0.000 0.910 4 K CB 0.461 33.009 32.500 0.079 0.000 1.163 4 K HN 0.458 nan 8.250 nan 0.000 0.465 5 I N 4.771 125.398 120.570 0.096 0.000 2.339 5 I HA 0.212 4.383 4.170 0.000 0.000 0.290 5 I C -0.576 175.575 176.117 0.057 0.000 0.994 5 I CA -1.110 60.239 61.300 0.082 0.000 1.191 5 I CB 1.813 39.847 38.000 0.057 0.000 1.343 5 I HN 0.199 nan 8.210 nan 0.000 0.458 6 V N 7.339 127.281 119.914 0.046 0.000 2.398 6 V HA 0.381 4.501 4.120 0.000 0.000 0.286 6 V C -0.031 176.039 176.094 -0.040 0.000 1.026 6 V CA -0.670 61.638 62.300 0.014 0.000 0.868 6 V CB 1.936 33.780 31.823 0.036 0.000 0.982 6 V HN 0.397 nan 8.190 nan 0.000 0.443 7 V N 5.719 125.614 119.914 -0.032 0.000 2.384 7 V HA 0.425 4.546 4.120 0.000 0.000 0.287 7 V C -0.145 175.922 176.094 -0.045 0.000 1.020 7 V CA -0.632 61.637 62.300 -0.050 0.000 0.850 7 V CB 1.880 33.672 31.823 -0.052 0.000 0.987 7 V HN 0.606 nan 8.190 nan 0.000 0.436 8 V N 3.998 123.878 119.914 -0.057 0.000 2.350 8 V HA 0.880 5.000 4.120 0.000 0.000 0.276 8 V C 0.614 176.683 176.094 -0.040 0.000 1.028 8 V CA 0.256 62.528 62.300 -0.046 0.000 0.860 8 V CB 0.667 32.458 31.823 -0.055 0.000 0.990 8 V HN 1.304 nan 8.190 nan 0.000 0.453 9 G N 3.564 112.350 108.800 -0.024 0.000 3.225 9 G HA2 0.204 4.164 3.960 0.000 0.000 0.686 9 G HA3 0.204 4.164 3.960 0.000 0.000 0.686 9 G C 0.134 175.020 174.900 -0.023 0.000 1.105 9 G CA -0.440 44.650 45.100 -0.018 0.000 0.831 9 G HN 1.272 nan 8.290 nan 0.000 0.578 10 G N 0.295 109.094 108.800 -0.001 0.000 3.805 10 G HA2 0.607 4.567 3.960 0.000 0.000 0.290 10 G HA3 0.607 4.567 3.960 0.000 0.000 0.290 10 G C 0.781 175.667 174.900 -0.022 0.000 1.077 10 G CA 0.888 45.987 45.100 -0.002 0.000 0.852 10 G HN 1.114 nan 8.290 nan 0.000 0.531 11 V N 0.231 120.102 119.914 -0.072 0.000 6.997 11 V HA 0.575 4.695 4.120 0.000 0.000 0.226 11 V C 2.397 178.391 176.094 -0.167 0.000 1.640 11 V CA 0.532 62.736 62.300 -0.159 0.000 0.738 11 V CB -0.248 31.393 31.823 -0.303 0.000 1.794 11 V HN 0.150 nan 8.190 nan 0.000 0.334 12 A N 0.511 123.214 122.820 -0.195 0.000 1.841 12 A HA -0.058 4.262 4.320 0.000 0.000 0.216 12 A C 2.159 179.640 177.584 -0.172 0.000 1.199 12 A CA 2.466 54.398 52.037 -0.176 0.000 0.621 12 A CB -1.564 17.338 19.000 -0.163 0.000 0.835 12 A HN 0.906 nan 8.150 nan 0.000 0.445 13 G N -1.141 107.558 108.800 -0.168 0.000 2.394 13 G HA2 0.113 4.073 3.960 0.000 0.000 0.214 13 G HA3 0.113 4.073 3.960 0.000 0.000 0.214 13 G C 1.536 176.330 174.900 -0.177 0.000 1.176 13 G CA 1.263 46.248 45.100 -0.192 0.000 0.786 13 G HN 0.753 nan 8.290 nan 0.000 0.533 14 G N 1.120 109.837 108.800 -0.139 0.000 2.421 14 G HA2 0.049 4.009 3.960 0.000 0.000 0.216 14 G HA3 0.049 4.009 3.960 0.000 0.000 0.216 14 G C 2.051 176.880 174.900 -0.119 0.000 1.171 14 G CA 1.581 46.611 45.100 -0.116 0.000 0.775 14 G HN 0.635 nan 8.290 nan 0.000 0.543 15 A N 0.452 123.202 122.820 -0.115 0.000 1.969 15 A HA 0.100 4.420 4.320 0.000 0.000 0.218 15 A C 2.683 180.168 177.584 -0.166 0.000 1.169 15 A CA 2.090 54.057 52.037 -0.116 0.000 0.635 15 A CB -0.449 18.499 19.000 -0.087 0.000 0.810 15 A HN 0.305 nan 8.150 nan 0.000 0.445 16 S N -0.805 114.788 115.700 -0.179 0.000 2.348 16 S HA -0.141 4.330 4.470 0.000 0.000 0.221 16 S C 1.941 176.409 174.600 -0.221 0.000 1.033 16 S CA 1.328 59.404 58.200 -0.208 0.000 1.010 16 S CB -0.554 62.514 63.200 -0.220 0.000 0.891 16 S HN 0.406 nan 8.310 nan 0.000 0.442 17 V N 1.807 121.595 119.914 -0.211 0.000 2.343 17 V HA -0.160 3.960 4.120 0.000 0.000 0.247 17 V C 2.395 178.380 176.094 -0.181 0.000 1.051 17 V CA 1.856 64.036 62.300 -0.200 0.000 1.036 17 V CB -0.912 30.789 31.823 -0.202 0.000 0.654 17 V HN 0.485 nan 8.190 nan 0.000 0.451 18 A N -0.262 122.455 122.820 -0.172 0.000 1.902 18 A HA -0.063 4.257 4.320 0.000 0.000 0.217 18 A C 2.404 179.839 177.584 -0.248 0.000 1.181 18 A CA 2.200 54.143 52.037 -0.158 0.000 0.623 18 A CB -0.985 17.947 19.000 -0.113 0.000 0.818 18 A HN 0.779 nan 8.150 nan 0.000 0.443 19 A N -0.365 122.226 122.820 -0.381 0.000 1.898 19 A HA -0.098 4.222 4.320 0.000 0.000 0.216 19 A C 2.187 179.430 177.584 -0.568 0.000 1.181 19 A CA 2.023 53.604 52.037 -0.759 0.000 0.620 19 A CB -0.414 18.050 19.000 -0.893 0.000 0.819 19 A HN 0.457 nan 8.150 nan 0.000 0.442 20 R N 0.100 120.394 120.500 -0.343 0.000 2.075 20 R HA 0.021 4.361 4.340 0.000 0.000 0.232 20 R C 1.860 178.067 176.300 -0.155 0.000 1.126 20 R CA 1.491 57.458 56.100 -0.221 0.000 0.963 20 R CB -0.954 29.240 30.300 -0.177 0.000 0.858 20 R HN 0.493 nan 8.270 nan 0.000 0.435 21 L N 0.183 121.323 121.223 -0.139 0.000 2.013 21 L HA -0.240 4.100 4.340 0.000 0.000 0.212 21 L C 2.626 179.450 176.870 -0.077 0.000 1.073 21 L CA 1.935 56.732 54.840 -0.071 0.000 0.753 21 L CB -0.475 41.555 42.059 -0.048 0.000 0.890 21 L HN 0.191 nan 8.230 nan 0.000 0.432 22 R N 0.598 121.042 120.500 -0.092 0.000 2.081 22 R HA -0.141 4.199 4.340 0.000 0.000 0.235 22 R C 2.252 178.550 176.300 -0.003 0.000 1.131 22 R CA 1.542 57.627 56.100 -0.026 0.000 0.960 22 R CB -0.350 29.987 30.300 0.061 0.000 0.856 22 R HN 0.226 nan 8.270 nan 0.000 0.436 23 R N -0.205 120.280 120.500 -0.025 0.000 2.193 23 R HA -0.039 4.301 4.340 0.000 0.000 0.229 23 R C 1.985 178.271 176.300 -0.024 0.000 1.110 23 R CA 1.260 57.362 56.100 0.004 0.000 0.988 23 R CB -0.194 30.097 30.300 -0.015 0.000 0.871 23 R HN 0.285 nan 8.270 nan 0.000 0.458 24 L N -1.046 120.147 121.223 -0.049 0.000 2.253 24 L HA 0.081 4.421 4.340 0.000 0.000 0.205 24 L C 0.863 177.676 176.870 -0.095 0.000 1.078 24 L CA 0.324 55.134 54.840 -0.051 0.000 0.805 24 L CB 0.331 42.379 42.059 -0.018 0.000 0.963 24 L HN -0.071 nan 8.230 nan 0.000 0.459 25 S N -0.927 114.687 115.700 -0.143 0.000 2.619 25 S HA 0.235 4.705 4.470 0.000 0.000 0.280 25 S C 0.369 174.905 174.600 -0.107 0.000 1.150 25 S CA -0.621 57.464 58.200 -0.193 0.000 0.978 25 S CB 1.322 64.247 63.200 -0.457 0.000 1.041 25 S HN 0.041 nan 8.310 nan 0.000 0.485 26 E N 2.841 123.001 120.200 -0.067 0.000 2.371 26 E HA 0.029 4.379 4.350 0.000 0.000 0.194 26 E C 0.973 177.553 176.600 -0.035 0.000 1.012 26 E CA 0.633 57.014 56.400 -0.032 0.000 0.860 26 E CB 0.272 29.963 29.700 -0.016 0.000 0.811 26 E HN 0.778 nan 8.360 nan 0.000 0.502 27 E N 0.585 120.751 120.200 -0.057 0.000 2.170 27 E HA -0.045 4.306 4.350 0.000 0.000 0.191 27 E C -0.006 176.574 176.600 -0.032 0.000 0.981 27 E CA 0.117 56.493 56.400 -0.040 0.000 0.830 27 E CB 0.251 29.926 29.700 -0.041 0.000 0.775 27 E HN 0.108 nan 8.360 nan 0.000 0.470 28 D N 1.756 122.121 120.400 -0.058 0.000 2.443 28 D HA -0.022 4.619 4.640 0.000 0.000 0.239 28 D C -0.190 176.113 176.300 0.005 0.000 1.136 28 D CA 0.405 54.394 54.000 -0.019 0.000 0.879 28 D CB 0.644 41.425 40.800 -0.032 0.000 1.195 28 D HN 0.034 nan 8.370 nan 0.000 0.443 29 E N 1.803 122.018 120.200 0.026 0.000 2.194 29 E HA 0.319 4.669 4.350 0.000 0.000 0.284 29 E C -0.724 175.900 176.600 0.039 0.000 1.035 29 E CA -0.424 55.995 56.400 0.032 0.000 0.836 29 E CB 0.427 30.150 29.700 0.037 0.000 1.070 29 E HN 0.339 nan 8.360 nan 0.000 0.401 30 I N 6.360 126.950 120.570 0.033 0.000 2.418 30 I HA 0.364 4.534 4.170 0.000 0.000 0.287 30 I C -0.229 175.908 176.117 0.033 0.000 1.008 30 I CA -0.530 60.788 61.300 0.030 0.000 1.104 30 I CB 1.266 39.275 38.000 0.015 0.000 1.264 30 I HN 0.494 nan 8.210 nan 0.000 0.438 34 E N 4.149 124.362 120.200 0.021 0.000 2.256 34 E HA 0.550 4.900 4.350 0.000 0.000 0.268 34 E C 0.780 177.392 176.600 0.021 0.000 0.877 34 E CA -0.740 55.676 56.400 0.028 0.000 0.757 34 E CB 1.885 31.613 29.700 0.046 0.000 1.183 34 E HN 0.613 nan 8.360 nan 0.000 0.418 35 R N 3.005 123.518 120.500 0.022 0.000 2.119 35 R HA 0.165 4.505 4.340 0.000 0.000 0.222 35 R C 0.630 176.929 176.300 -0.002 0.000 1.088 35 R CA 0.892 56.998 56.100 0.010 0.000 0.984 35 R CB -0.192 30.115 30.300 0.011 0.000 0.884 35 R HN 0.407 nan 8.270 nan 0.000 0.447 36 G N 0.409 109.215 108.800 0.010 0.000 2.588 36 G HA2 -0.001 3.959 3.960 0.000 0.000 0.281 36 G HA3 -0.001 3.959 3.960 0.000 0.000 0.281 36 G C 0.010 174.843 174.900 -0.111 0.000 1.236 36 G CA -0.454 44.628 45.100 -0.030 0.000 0.969 36 G HN 0.304 nan 8.290 nan 0.000 0.504 37 E N -1.434 118.589 120.200 -0.294 0.000 2.285 37 E HA 0.000 4.350 4.350 0.000 0.000 0.194 37 E C -0.463 175.785 176.600 -0.588 0.000 0.997 37 E CA 0.507 56.575 56.400 -0.554 0.000 0.845 37 E CB 0.068 29.210 29.700 -0.929 0.000 0.782 37 E HN 0.446 nan 8.360 nan 0.000 0.491 38 Y N 0.075 120.393 120.300 0.029 0.000 2.485 38 Y HA 0.383 4.933 4.550 0.000 0.000 0.345 38 Y C 0.141 176.149 175.900 0.180 0.000 0.998 38 Y CA -1.393 56.759 58.100 0.085 0.000 1.059 38 Y CB 1.095 39.592 38.460 0.062 0.000 1.234 38 Y HN -0.107 nan 8.280 nan 0.000 0.461 39 I N -1.742 119.009 120.570 0.303 0.000 2.750 39 I HA 0.684 4.854 4.170 0.000 0.000 0.308 39 I C 0.379 176.605 176.117 0.182 0.000 1.016 39 I CA -1.023 60.401 61.300 0.206 0.000 1.098 39 I CB 1.945 40.011 38.000 0.110 0.000 1.279 39 I HN 0.646 nan 8.210 nan 0.000 0.454 40 S N 2.043 117.773 115.700 0.049 0.000 3.533 40 S HA -0.234 4.236 4.470 0.000 0.000 0.347 40 S C 0.014 174.607 174.600 -0.012 0.000 1.101 40 S CA 1.151 59.332 58.200 -0.033 0.000 1.009 40 S CB -2.321 60.881 63.200 0.004 0.000 0.916 40 S HN 0.756 nan 8.310 nan 0.000 0.496 41 F N -0.337 119.617 119.950 0.008 0.000 2.450 41 F HA 0.666 5.193 4.527 0.001 0.000 0.339 41 F C 0.510 176.292 175.800 -0.029 0.000 1.146 41 F CA -0.857 57.122 58.000 -0.035 0.000 1.267 41 F CB 0.552 39.515 39.000 -0.061 0.000 1.178 41 F HN 0.103 nan 8.300 nan 0.000 0.585 42 A N 3.272 126.166 122.820 0.123 0.000 2.915 42 A HA 0.216 4.537 4.320 0.000 0.000 0.292 42 A C 0.749 178.415 177.584 0.136 0.000 1.632 42 A CA -0.611 51.454 52.037 0.046 0.000 1.337 42 A CB -1.497 17.538 19.000 0.058 0.000 1.111 42 A HN 0.861 nan 8.150 nan 0.000 0.569 43 N N 1.075 119.767 118.700 -0.014 0.000 2.132 43 N HA -0.210 4.530 4.740 0.000 0.000 0.191 43 N C 1.249 176.839 175.510 0.133 0.000 1.015 43 N CA 2.104 55.236 53.050 0.137 0.000 0.864 43 N CB -0.728 37.741 38.487 -0.030 0.000 1.006 43 N HN 0.663 nan 8.380 nan 0.000 0.430 44 C N -0.344 119.008 119.300 0.087 0.000 2.446 44 C HA 0.120 4.580 4.460 0.000 0.000 0.279 44 C C 2.601 177.707 174.990 0.192 0.000 1.366 44 C CA 0.554 59.645 59.018 0.121 0.000 1.763 44 C CB -1.434 26.367 27.740 0.102 0.000 1.929 44 C HN 0.632 nan 8.230 nan 0.000 0.509 45 G N 0.204 109.116 108.800 0.188 0.000 2.712 45 G HA2 0.051 4.011 3.960 0.000 0.000 0.212 45 G HA3 0.051 4.011 3.960 0.000 0.000 0.212 45 G C 1.480 176.520 174.900 0.232 0.000 1.142 45 G CA 0.067 45.323 45.100 0.260 0.000 0.789 45 G HN 0.508 nan 8.290 nan 0.000 0.535 46 L N 0.789 122.104 121.223 0.155 0.000 2.013 46 L HA -0.099 4.241 4.340 0.000 0.000 0.212 46 L C 0.040 176.949 176.870 0.065 0.000 1.073 46 L CA 1.409 56.322 54.840 0.121 0.000 0.753 46 L CB -1.390 40.728 42.059 0.098 0.000 0.890 46 L HN 0.144 nan 8.230 nan 0.000 0.432 47 P HA -0.174 nan 4.420 nan 0.000 0.218 47 P C 1.145 178.263 177.300 -0.302 0.000 1.149 47 P CA 1.449 64.397 63.100 -0.255 0.000 0.817 47 P CB -0.064 31.363 31.700 -0.455 0.000 0.785 48 Y N -2.805 117.517 120.300 0.037 0.000 2.395 48 Y HA -0.107 4.443 4.550 0.000 0.000 0.293 48 Y C 2.495 178.425 175.900 0.050 0.000 1.123 48 Y CA 0.663 58.777 58.100 0.023 0.000 1.227 48 Y CB -1.314 37.161 38.460 0.026 0.000 1.012 48 Y HN -0.029 nan 8.280 nan 0.000 0.552 49 Y N 0.404 120.756 120.300 0.086 0.000 2.163 49 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 49 Y C 2.074 177.969 175.900 -0.009 0.000 1.136 49 Y CA 1.256 59.375 58.100 0.032 0.000 1.147 49 Y CB -0.651 37.816 38.460 0.012 0.000 0.987 49 Y HN 0.041 nan 8.280 nan 0.000 0.509 50 I N 0.191 120.708 120.570 -0.089 0.000 2.194 50 I HA -0.296 3.874 4.170 0.000 0.000 0.246 50 I C 2.460 178.464 176.117 -0.189 0.000 1.093 50 I CA 1.731 62.918 61.300 -0.188 0.000 1.355 50 I CB -0.866 37.073 38.000 -0.101 0.000 1.046 50 I HN 0.405 nan 8.210 nan 0.000 0.413 51 G N -0.407 108.317 108.800 -0.125 0.000 2.848 51 G HA2 0.151 4.111 3.960 0.000 0.000 0.208 51 G HA3 0.151 4.111 3.960 0.000 0.000 0.208 51 G C 1.363 176.223 174.900 -0.067 0.000 1.152 51 G CA 0.490 45.539 45.100 -0.085 0.000 0.789 51 G HN 0.615 nan 8.290 nan 0.000 0.531 52 G N -1.141 107.590 108.800 -0.114 0.000 2.143 52 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 52 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 52 G C 0.975 175.865 174.900 -0.016 0.000 0.991 52 G CA 0.508 45.550 45.100 -0.097 0.000 0.689 52 G HN 0.457 nan 8.290 nan 0.000 0.522 53 V N 0.114 120.052 119.914 0.039 0.000 2.492 53 V HA 0.268 4.388 4.120 0.000 0.000 0.241 53 V C 1.691 177.829 176.094 0.073 0.000 1.041 53 V CA 1.321 63.663 62.300 0.069 0.000 1.057 53 V CB 0.050 31.952 31.823 0.132 0.000 0.711 53 V HN 0.432 nan 8.190 nan 0.000 0.468 54 I N 2.028 122.674 120.570 0.127 0.000 2.294 54 I HA 0.056 4.226 4.170 0.000 0.000 0.295 54 I C 1.661 177.877 176.117 0.167 0.000 1.098 54 I CA 0.140 61.529 61.300 0.148 0.000 1.277 54 I CB 1.134 39.260 38.000 0.210 0.000 1.434 54 I HN 0.315 nan 8.210 nan 0.000 0.498 55 T N 0.799 115.415 114.554 0.105 0.000 3.023 55 T HA -0.022 4.328 4.350 0.000 0.000 0.266 55 T C 0.750 175.536 174.700 0.143 0.000 1.093 55 T CA 0.376 62.524 62.100 0.080 0.000 1.129 55 T CB 0.032 68.924 68.868 0.041 0.000 0.899 55 T HN 0.527 nan 8.240 nan 0.000 0.491 56 E N 1.160 121.450 120.200 0.151 0.000 2.073 56 E HA 0.323 4.673 4.350 0.000 0.000 0.269 56 E C 1.141 177.800 176.600 0.099 0.000 0.917 56 E CA -0.575 55.894 56.400 0.114 0.000 0.757 56 E CB 0.795 30.529 29.700 0.057 0.000 1.111 56 E HN 0.250 nan 8.360 nan 0.000 0.410 57 R N 2.949 123.505 120.500 0.094 0.000 2.103 57 R HA -0.263 4.077 4.340 0.000 0.000 0.242 57 R C 1.804 177.979 176.300 -0.209 0.000 1.142 57 R CA 1.952 57.919 56.100 -0.221 0.000 0.960 57 R CB 0.118 30.298 30.300 -0.201 0.000 0.858 57 R HN 0.432 nan 8.270 nan 0.000 0.439 58 Q N 0.820 120.562 119.800 -0.096 0.000 2.226 58 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 58 Q C 1.459 177.417 176.000 -0.069 0.000 0.975 58 Q CA 1.648 57.401 55.803 -0.083 0.000 0.866 58 Q CB 0.078 28.795 28.738 -0.036 0.000 0.915 58 Q HN 0.294 nan 8.270 nan 0.000 0.440 59 K N -0.353 120.019 120.400 -0.046 0.000 2.280 59 K HA -0.090 4.230 4.320 0.000 0.000 0.202 59 K C 1.616 178.194 176.600 -0.037 0.000 1.047 59 K CA 0.854 57.127 56.287 -0.024 0.000 0.942 59 K CB -0.099 32.404 32.500 0.005 0.000 0.739 59 K HN 0.312 nan 8.250 nan 0.000 0.457 60 L N 0.852 122.020 121.223 -0.091 0.000 2.465 60 L HA -0.043 4.297 4.340 0.000 0.000 0.224 60 L C 0.550 177.392 176.870 -0.047 0.000 1.145 60 L CA 0.379 55.167 54.840 -0.086 0.000 0.834 60 L CB -0.157 41.776 42.059 -0.210 0.000 0.944 60 L HN 0.077 nan 8.230 nan 0.000 0.451 61 L N -0.437 120.744 121.223 -0.070 0.000 2.287 61 L HA 0.182 4.522 4.340 0.000 0.000 0.280 61 L C 1.111 177.986 176.870 0.009 0.000 1.055 61 L CA -0.498 54.326 54.840 -0.027 0.000 0.863 61 L CB 1.404 43.419 42.059 -0.073 0.000 1.245 61 L HN -0.185 nan 8.230 nan 0.000 0.432 62 V N 1.501 121.431 119.914 0.027 0.000 2.307 62 V HA -0.108 4.012 4.120 0.000 0.000 0.245 62 V C 0.961 177.073 176.094 0.029 0.000 1.045 62 V CA 1.461 63.772 62.300 0.018 0.000 1.024 62 V CB -0.345 31.480 31.823 0.004 0.000 0.651 62 V HN 0.746 nan 8.190 nan 0.000 0.449 63 Q N -0.393 119.434 119.800 0.045 0.000 2.372 63 Q HA 0.414 4.754 4.340 0.000 0.000 0.273 63 Q C -0.384 175.660 176.000 0.072 0.000 1.078 63 Q CA -0.321 55.516 55.803 0.056 0.000 0.806 63 Q CB 2.577 31.358 28.738 0.070 0.000 1.332 63 Q HN 0.547 nan 8.270 nan 0.000 0.435 64 T N -2.322 112.271 114.554 0.065 0.000 2.849 64 T HA 0.236 4.586 4.350 0.000 0.000 0.284 64 T C 1.300 176.045 174.700 0.076 0.000 1.004 64 T CA -0.681 61.466 62.100 0.078 0.000 1.021 64 T CB 0.845 69.748 68.868 0.059 0.000 1.013 64 T HN 0.301 nan 8.240 nan 0.000 0.527 65 V N 1.851 121.813 119.914 0.079 0.000 2.295 65 V HA -0.133 3.987 4.120 0.000 0.000 0.246 65 V C 2.724 178.846 176.094 0.047 0.000 1.049 65 V CA 2.170 64.508 62.300 0.063 0.000 1.024 65 V CB -1.049 30.804 31.823 0.050 0.000 0.648 65 V HN 0.909 nan 8.190 nan 0.000 0.447 66 E N -0.315 119.907 120.200 0.037 0.000 2.072 66 E HA -0.087 4.263 4.350 0.000 0.000 0.191 66 E C 1.557 178.165 176.600 0.013 0.000 0.985 66 E CA 0.653 57.066 56.400 0.022 0.000 0.801 66 E CB -0.163 29.546 29.700 0.016 0.000 0.750 66 E HN 0.540 nan 8.360 nan 0.000 0.452 70 K N 2.363 122.758 120.400 -0.008 0.000 2.001 70 K HA 0.227 4.547 4.320 0.000 0.000 0.208 70 K C 2.290 178.827 176.600 -0.106 0.000 1.048 70 K CA 1.836 58.097 56.287 -0.044 0.000 0.932 70 K CB -0.534 31.938 32.500 -0.048 0.000 0.715 70 K HN 0.439 nan 8.250 nan 0.000 0.437 71 R N -1.173 119.209 120.500 -0.196 0.000 2.083 71 R HA -0.093 4.247 4.340 0.000 0.000 0.237 71 R C 0.797 176.759 176.300 -0.564 0.000 1.137 71 R CA 1.807 57.632 56.100 -0.458 0.000 0.951 71 R CB -0.168 29.717 30.300 -0.691 0.000 0.851 71 R HN 0.214 nan 8.270 nan 0.000 0.434 72 F N 0.381 120.323 119.950 -0.014 0.000 2.668 72 F HA 0.269 4.796 4.527 0.000 0.000 0.301 72 F C 0.165 175.955 175.800 -0.017 0.000 1.106 72 F CA -0.667 57.322 58.000 -0.018 0.000 1.289 72 F CB -0.120 38.867 39.000 -0.022 0.000 1.006 72 F HN 0.053 nan 8.300 nan 0.000 0.535 73 N N 1.573 120.324 118.700 0.086 0.000 2.699 73 N HA -0.209 4.531 4.740 0.000 0.000 0.256 73 N C -1.219 174.334 175.510 0.072 0.000 0.993 73 N CA 0.242 53.325 53.050 0.056 0.000 0.759 73 N CB -0.954 37.555 38.487 0.037 0.000 0.906 73 N HN 0.055 nan 8.380 nan 0.000 0.541 74 L N 0.686 121.960 121.223 0.085 0.000 2.309 74 L HA 0.373 4.713 4.340 0.000 0.000 0.282 74 L C 0.299 177.200 176.870 0.051 0.000 1.036 74 L CA -0.464 54.419 54.840 0.072 0.000 0.806 74 L CB 1.482 43.596 42.059 0.091 0.000 1.220 74 L HN 0.159 nan 8.230 nan 0.000 0.429 75 D N 4.235 124.661 120.400 0.043 0.000 2.483 75 D HA 0.222 4.862 4.640 0.000 0.000 0.220 75 D C -0.411 175.914 176.300 0.042 0.000 1.173 75 D CA -0.051 53.973 54.000 0.039 0.000 0.964 75 D CB -0.079 40.745 40.800 0.040 0.000 1.046 75 D HN 0.296 nan 8.370 nan 0.000 0.517 76 I N 3.607 124.202 120.570 0.041 0.000 2.315 76 I HA 0.320 4.490 4.170 0.000 0.000 0.291 76 I C 0.643 176.784 176.117 0.040 0.000 1.006 76 I CA -0.628 60.696 61.300 0.041 0.000 1.265 76 I CB 1.123 39.150 38.000 0.044 0.000 1.387 76 I HN -0.047 nan 8.210 nan 0.000 0.475 77 R N 6.028 126.554 120.500 0.044 0.000 2.352 77 R HA 0.417 4.758 4.340 0.000 0.000 0.304 77 R C -0.455 175.868 176.300 0.038 0.000 1.104 77 R CA -0.572 55.559 56.100 0.050 0.000 0.991 77 R CB 1.605 31.956 30.300 0.085 0.000 1.140 77 R HN 0.573 nan 8.270 nan 0.000 0.540 78 V N 0.498 120.424 119.914 0.020 0.000 3.295 78 V HA 0.371 4.491 4.120 0.000 0.000 0.308 78 V C 0.992 177.082 176.094 -0.006 0.000 1.068 78 V CA -0.851 61.449 62.300 -0.000 0.000 1.062 78 V CB 0.529 32.334 31.823 -0.031 0.000 1.162 78 V HN 0.833 nan 8.190 nan 0.000 0.456 79 L N 0.022 121.229 121.223 -0.027 0.000 3.829 79 L HA -0.168 4.173 4.340 0.000 0.000 0.440 79 L C 0.243 177.118 176.870 0.009 0.000 1.192 79 L CA 0.826 55.652 54.840 -0.022 0.000 0.848 79 L CB -2.134 39.903 42.059 -0.037 0.000 1.744 79 L HN 0.868 nan 8.230 nan 0.000 0.920 80 S N -0.279 115.430 115.700 0.015 0.000 2.779 80 S HA 0.399 4.869 4.470 0.000 0.000 0.293 80 S C -0.268 174.332 174.600 -0.001 0.000 1.150 80 S CA -0.713 57.502 58.200 0.025 0.000 1.057 80 S CB 2.277 65.512 63.200 0.058 0.000 1.021 80 S HN 0.308 nan 8.310 nan 0.000 0.485 81 E N 2.950 123.141 120.200 -0.015 0.000 2.134 81 E HA 0.409 4.760 4.350 0.000 0.000 0.278 81 E C -0.856 175.713 176.600 -0.051 0.000 0.959 81 E CA -0.624 55.761 56.400 -0.024 0.000 0.783 81 E CB 0.853 30.544 29.700 -0.015 0.000 1.095 81 E HN 0.364 nan 8.360 nan 0.000 0.399 82 V N 5.959 125.843 119.914 -0.050 0.000 2.470 82 V HA -0.008 4.112 4.120 0.000 0.000 0.276 82 V C 1.181 177.246 176.094 -0.048 0.000 1.040 82 V CA 0.099 62.359 62.300 -0.065 0.000 1.008 82 V CB 0.879 32.669 31.823 -0.056 0.000 0.990 82 V HN 0.729 nan 8.190 nan 0.000 0.477 83 V N 1.874 121.756 119.914 -0.054 0.000 3.661 83 V HA 0.440 4.561 4.120 0.000 0.000 0.271 83 V C 0.440 176.518 176.094 -0.026 0.000 1.315 83 V CA 0.443 62.722 62.300 -0.035 0.000 1.072 83 V CB -0.276 31.527 31.823 -0.034 0.000 0.830 83 V HN 0.788 nan 8.190 nan 0.000 0.443 84 K N 0.369 120.753 120.400 -0.027 0.000 2.569 84 K HA 0.557 4.877 4.320 0.000 0.000 0.259 84 K C -1.817 174.783 176.600 -0.000 0.000 0.932 84 K CA -0.723 55.557 56.287 -0.012 0.000 0.833 84 K CB 2.368 34.862 32.500 -0.009 0.000 1.340 84 K HN 0.246 nan 8.250 nan 0.000 0.429 85 I N 3.391 123.970 120.570 0.015 0.000 2.359 85 I HA 0.273 4.443 4.170 0.000 0.000 0.294 85 I C -0.334 175.825 176.117 0.070 0.000 0.987 85 I CA -0.987 60.342 61.300 0.050 0.000 1.225 85 I CB 1.469 39.489 38.000 0.035 0.000 1.366 85 I HN 0.457 nan 8.210 nan 0.000 0.466 86 N N 6.835 125.599 118.700 0.108 0.000 3.044 86 N HA 0.095 4.836 4.740 0.000 0.000 0.254 86 N C 0.740 176.308 175.510 0.097 0.000 1.253 86 N CA -0.365 52.731 53.050 0.076 0.000 0.944 86 N CB 1.017 39.531 38.487 0.045 0.000 1.217 86 N HN 0.642 nan 8.380 nan 0.000 0.498 87 K N 0.186 120.650 120.400 0.107 0.000 2.283 87 K HA -0.035 4.285 4.320 0.000 0.000 0.202 87 K C 0.709 177.345 176.600 0.060 0.000 1.048 87 K CA 1.004 57.374 56.287 0.137 0.000 0.948 87 K CB 0.277 32.855 32.500 0.129 0.000 0.742 87 K HN 0.100 nan 8.250 nan 0.000 0.458 88 E N 1.457 121.673 120.200 0.027 0.000 2.112 88 E HA -0.134 4.216 4.350 0.000 0.000 0.190 88 E C 1.223 177.802 176.600 -0.034 0.000 0.979 88 E CA 1.103 57.504 56.400 0.001 0.000 0.814 88 E CB 0.025 29.727 29.700 0.003 0.000 0.762 88 E HN 0.481 nan 8.360 nan 0.000 0.460 89 E N 0.626 120.800 120.200 -0.044 0.000 2.479 89 E HA 0.061 4.412 4.350 0.000 0.000 0.193 89 E C -0.469 176.029 176.600 -0.170 0.000 1.049 89 E CA -0.046 56.307 56.400 -0.079 0.000 0.870 89 E CB -0.000 29.671 29.700 -0.048 0.000 0.944 89 E HN 0.064 nan 8.360 nan 0.000 0.492 90 K N 0.885 121.143 120.400 -0.237 0.000 3.278 90 K HA -0.184 4.136 4.320 0.000 0.000 0.270 90 K C -0.583 175.634 176.600 -0.638 0.000 0.955 90 K CA 0.979 56.862 56.287 -0.673 0.000 0.723 90 K CB -2.251 29.777 32.500 -0.787 0.000 1.382 90 K HN 0.317 nan 8.250 nan 0.000 0.461 91 T N -2.136 112.330 114.554 -0.147 0.000 2.906 91 T HA 0.797 5.147 4.350 0.000 0.000 0.295 91 T C 0.071 174.901 174.700 0.217 0.000 1.075 91 T CA -1.177 60.950 62.100 0.045 0.000 1.005 91 T CB 2.140 71.013 68.868 0.008 0.000 1.136 91 T HN 0.327 nan 8.240 nan 0.000 0.498 92 I N -1.157 119.520 120.570 0.178 0.000 2.740 92 I HA 0.742 4.912 4.170 0.000 0.000 0.303 92 I C -0.751 175.354 176.117 -0.020 0.000 1.044 92 I CA -1.016 60.331 61.300 0.079 0.000 1.064 92 I CB 2.413 40.439 38.000 0.044 0.000 1.249 92 I HN 0.558 nan 8.210 nan 0.000 0.433 93 T N 5.743 120.263 114.554 -0.056 0.000 2.767 93 T HA 0.613 4.963 4.350 0.000 0.000 0.284 93 T C -0.152 174.432 174.700 -0.194 0.000 0.973 93 T CA -0.167 61.861 62.100 -0.121 0.000 0.996 93 T CB 0.893 69.721 68.868 -0.068 0.000 0.927 93 T HN 0.369 nan 8.240 nan 0.000 0.456 94 I N 2.915 123.252 120.570 -0.387 0.000 2.404 94 I HA 0.429 4.599 4.170 0.000 0.000 0.293 94 I C 0.188 176.117 176.117 -0.314 0.000 0.992 94 I CA -0.829 60.218 61.300 -0.423 0.000 1.149 94 I CB 1.757 39.327 38.000 -0.718 0.000 1.315 94 I HN 0.328 nan 8.210 nan 0.000 0.446 95 K N 5.739 126.058 120.400 -0.135 0.000 2.265 95 K HA 0.232 4.552 4.320 0.000 0.000 0.267 95 K C -0.337 176.271 176.600 0.013 0.000 0.994 95 K CA -0.681 55.582 56.287 -0.039 0.000 0.860 95 K CB 0.952 33.437 32.500 -0.025 0.000 1.099 95 K HN 0.524 nan 8.250 nan 0.000 0.448 96 N N 4.087 122.832 118.700 0.074 0.000 2.429 96 N HA -0.055 4.685 4.740 0.000 0.000 0.271 96 N C 0.884 176.415 175.510 0.036 0.000 1.272 96 N CA 0.223 53.319 53.050 0.077 0.000 0.921 96 N CB 0.892 39.436 38.487 0.095 0.000 1.128 96 N HN 0.412 nan 8.380 nan 0.000 0.481 97 V N 3.631 123.557 119.914 0.021 0.000 2.490 97 V HA -0.214 3.906 4.120 0.000 0.000 0.250 97 V C 2.056 178.153 176.094 0.005 0.000 1.061 97 V CA 1.932 64.237 62.300 0.007 0.000 1.064 97 V CB -0.603 31.218 31.823 -0.004 0.000 0.670 97 V HN 0.690 nan 8.190 nan 0.000 0.461 98 T N -0.266 114.292 114.554 0.006 0.000 2.812 98 T HA -0.133 4.217 4.350 0.000 0.000 0.264 98 T C 1.934 176.638 174.700 0.008 0.000 1.042 98 T CA 2.002 64.103 62.100 0.002 0.000 1.140 98 T CB -0.270 68.597 68.868 -0.002 0.000 0.870 98 T HN 0.740 nan 8.240 nan 0.000 0.445 99 T N -1.402 113.162 114.554 0.016 0.000 3.037 99 T HA 0.150 4.501 4.350 0.000 0.000 0.252 99 T C 1.095 175.807 174.700 0.020 0.000 1.073 99 T CA 0.364 62.474 62.100 0.017 0.000 1.091 99 T CB 0.034 68.915 68.868 0.022 0.000 0.935 99 T HN 0.228 nan 8.240 nan 0.000 0.488 100 N N 1.486 120.200 118.700 0.023 0.000 2.984 100 N HA -0.136 4.604 4.740 0.000 0.000 0.227 100 N C -0.114 175.413 175.510 0.028 0.000 0.903 100 N CA 1.355 54.417 53.050 0.020 0.000 0.995 100 N CB -1.238 37.257 38.487 0.014 0.000 1.065 100 N HN 0.972 nan 8.380 nan 0.000 0.585 101 E N 1.120 121.345 120.200 0.042 0.000 2.366 101 E HA 0.377 4.727 4.350 0.000 0.000 0.266 101 E C 0.278 176.931 176.600 0.089 0.000 1.051 101 E CA -0.062 56.374 56.400 0.059 0.000 0.884 101 E CB 0.895 30.632 29.700 0.062 0.000 1.006 101 E HN 0.266 nan 8.360 nan 0.000 0.417 102 T N 0.563 115.168 114.554 0.086 0.000 2.940 102 T HA 0.589 4.939 4.350 0.000 0.000 0.288 102 T C -0.693 174.110 174.700 0.173 0.000 1.033 102 T CA -0.769 61.372 62.100 0.069 0.000 1.033 102 T CB 0.812 69.682 68.868 0.003 0.000 1.079 102 T HN 0.647 nan 8.240 nan 0.000 0.496 103 Y N -1.023 119.284 120.300 0.011 0.000 2.638 103 Y HA 0.753 5.304 4.550 0.000 0.000 0.335 103 Y C -1.300 174.611 175.900 0.018 0.000 1.155 103 Y CA -1.469 56.639 58.100 0.013 0.000 1.046 103 Y CB 0.886 39.352 38.460 0.011 0.000 1.303 103 Y HN 0.528 nan 8.280 nan 0.000 0.460 104 N N 1.368 120.139 118.700 0.118 0.000 2.443 104 N HA 0.414 5.154 4.740 0.000 0.000 0.295 104 N C -1.489 174.095 175.510 0.123 0.000 1.076 104 N CA -0.664 52.409 53.050 0.038 0.000 0.919 104 N CB 1.818 40.331 38.487 0.043 0.000 1.176 104 N HN 0.745 nan 8.380 nan 0.000 0.487 105 E N 0.433 120.673 120.200 0.068 0.000 2.241 105 E HA 0.653 5.003 4.350 0.000 0.000 0.263 105 E C -1.253 175.416 176.600 0.115 0.000 0.882 105 E CA -0.754 55.721 56.400 0.125 0.000 0.769 105 E CB 1.300 31.085 29.700 0.142 0.000 1.185 105 E HN 0.614 nan 8.360 nan 0.000 0.415 106 A N 3.579 126.448 122.820 0.081 0.000 2.351 106 A HA 0.579 4.899 4.320 0.000 0.000 0.257 106 A C -1.065 176.576 177.584 0.095 0.000 1.087 106 A CA -0.167 51.879 52.037 0.016 0.000 0.798 106 A CB 0.083 19.061 19.000 -0.036 0.000 1.033 106 A HN 0.675 nan 8.150 nan 0.000 0.488 107 Y N -1.406 118.901 120.300 0.012 0.000 2.534 107 Y HA 0.589 5.139 4.550 0.000 0.000 0.345 107 Y C -0.302 175.599 175.900 0.002 0.000 1.031 107 Y CA -1.177 56.934 58.100 0.018 0.000 1.022 107 Y CB 1.231 39.708 38.460 0.030 0.000 1.292 107 Y HN 0.497 nan 8.280 nan 0.000 0.459 108 D N 1.782 122.282 120.400 0.167 0.000 2.149 108 D HA 0.077 4.717 4.640 0.000 0.000 0.206 108 D C -0.176 176.308 176.300 0.307 0.000 0.967 108 D CA 1.266 55.328 54.000 0.103 0.000 0.848 108 D CB 0.555 41.402 40.800 0.078 0.000 0.998 108 D HN 0.310 nan 8.370 nan 0.000 0.474 109 V N 1.446 121.575 119.914 0.358 0.000 2.588 109 V HA 0.344 4.464 4.120 0.000 0.000 0.304 109 V C -0.750 175.428 176.094 0.140 0.000 1.042 109 V CA -0.938 61.557 62.300 0.326 0.000 0.877 109 V CB 2.594 34.532 31.823 0.192 0.000 0.996 109 V HN -0.060 nan 8.190 nan 0.000 0.425 110 L N 6.092 127.277 121.223 -0.063 0.000 2.329 110 L HA 0.713 5.054 4.340 0.000 0.000 0.279 110 L C -0.763 176.059 176.870 -0.079 0.000 1.014 110 L CA 0.032 54.676 54.840 -0.327 0.000 0.814 110 L CB 1.438 42.939 42.059 -0.929 0.000 1.257 110 L HN 0.568 nan 8.230 nan 0.000 0.424 111 I N 6.206 126.727 120.570 -0.081 0.000 2.439 111 I HA 0.335 4.505 4.170 0.000 0.000 0.285 111 I C -0.970 175.110 176.117 -0.063 0.000 1.021 111 I CA -0.547 60.734 61.300 -0.031 0.000 1.091 111 I CB 1.582 39.548 38.000 -0.056 0.000 1.242 111 I HN 0.411 nan 8.210 nan 0.000 0.439 112 L N 5.277 126.473 121.223 -0.046 0.000 2.257 112 L HA 0.394 4.734 4.340 0.000 0.000 0.290 112 L C 0.449 177.284 176.870 -0.059 0.000 1.044 112 L CA -0.106 54.702 54.840 -0.054 0.000 0.810 112 L CB 1.412 43.444 42.059 -0.045 0.000 1.193 112 L HN 0.563 nan 8.230 nan 0.000 0.425 113 S N 4.028 119.688 115.700 -0.066 0.000 2.204 113 S HA 0.349 4.819 4.470 0.000 0.000 0.178 113 S C -1.556 173.012 174.600 -0.054 0.000 1.493 113 S CA -0.922 57.233 58.200 -0.076 0.000 1.266 113 S CB 0.399 63.535 63.200 -0.107 0.000 1.232 113 S HN 0.470 nan 8.310 nan 0.000 0.406 114 P HA 0.271 nan 4.420 nan 0.000 0.249 114 P C 1.057 178.352 177.300 -0.008 0.000 1.229 114 P CA 0.717 63.806 63.100 -0.019 0.000 0.788 114 P CB -0.214 31.477 31.700 -0.015 0.000 1.072 115 G N 0.428 109.218 108.800 -0.018 0.000 2.553 115 G HA2 0.080 4.040 3.960 0.000 0.000 0.242 115 G HA3 0.080 4.040 3.960 0.000 0.000 0.242 115 G C -0.587 174.315 174.900 0.005 0.000 1.277 115 G CA -0.277 44.818 45.100 -0.009 0.000 0.910 115 G HN 0.584 nan 8.290 nan 0.000 0.576 116 A N -0.473 122.357 122.820 0.017 0.000 2.515 116 A HA 0.886 5.206 4.320 0.000 0.000 0.296 116 A C -0.152 177.452 177.584 0.034 0.000 1.094 116 A CA 0.487 52.538 52.037 0.022 0.000 0.718 116 A CB 1.623 20.635 19.000 0.021 0.000 1.307 116 A HN 1.571 nan 8.150 nan 0.000 0.408 117 K N 0.528 120.946 120.400 0.031 0.000 2.221 117 K HA 0.756 5.076 4.320 0.000 0.000 0.243 117 K C -3.050 173.571 176.600 0.035 0.000 0.968 117 K CA -2.032 54.277 56.287 0.037 0.000 0.846 117 K CB 1.410 33.928 32.500 0.031 0.000 1.141 117 K HN 0.260 nan 8.250 nan 0.000 0.434 118 P HA 0.047 nan 4.420 nan 0.000 0.268 118 P C -0.557 176.760 177.300 0.028 0.000 1.205 118 P CA 0.008 63.130 63.100 0.036 0.000 0.771 118 P CB 0.336 32.059 31.700 0.040 0.000 0.858 119 I N 2.618 123.204 120.570 0.027 0.000 2.452 119 I HA 0.071 4.241 4.170 0.000 0.000 0.287 119 I C -0.002 176.127 176.117 0.019 0.000 1.079 119 I CA -0.137 61.176 61.300 0.022 0.000 1.387 119 I CB 0.477 38.491 38.000 0.024 0.000 1.404 119 I HN -0.010 nan 8.210 nan 0.000 0.522 120 V N 8.520 128.442 119.914 0.013 0.000 2.334 120 V HA 0.333 4.453 4.120 0.000 0.000 0.281 120 V C -1.652 174.444 176.094 0.005 0.000 1.016 120 V CA -1.307 60.998 62.300 0.007 0.000 0.832 120 V CB 1.048 32.873 31.823 0.002 0.000 0.999 120 V HN 0.666 nan 8.190 nan 0.000 0.439 121 P HA 0.342 nan 4.420 nan 0.000 0.276 121 P C -0.368 176.932 177.300 -0.001 0.000 1.252 121 P CA -0.533 62.570 63.100 0.004 0.000 0.802 121 P CB 0.990 32.694 31.700 0.007 0.000 1.035 122 S N 0.857 116.557 115.700 -0.000 0.000 3.036 122 S HA 0.309 4.779 4.470 0.000 0.000 0.301 122 S C 0.498 175.096 174.600 -0.004 0.000 1.205 122 S CA -0.395 57.803 58.200 -0.003 0.000 0.999 122 S CB -1.056 62.143 63.200 -0.001 0.000 1.337 122 S HN 0.262 nan 8.310 nan 0.000 0.515 123 I N 3.863 124.428 120.570 -0.008 0.000 2.321 123 I HA 0.280 4.450 4.170 0.000 0.000 0.291 123 I C -2.348 173.762 176.117 -0.012 0.000 0.998 123 I CA -2.735 58.560 61.300 -0.009 0.000 1.227 123 I CB 1.215 39.208 38.000 -0.012 0.000 1.368 123 I HN 0.160 nan 8.210 nan 0.000 0.466 124 P HA -0.007 nan 4.420 nan 0.000 0.258 124 P C 0.830 178.121 177.300 -0.015 0.000 1.172 124 P CA 0.855 63.949 63.100 -0.011 0.000 0.762 124 P CB 0.420 32.115 31.700 -0.008 0.000 0.764 125 G N 3.348 112.138 108.800 -0.017 0.000 2.175 125 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 125 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 125 G C 0.865 175.746 174.900 -0.032 0.000 0.982 125 G CA 0.104 45.191 45.100 -0.022 0.000 0.641 125 G HN 0.555 nan 8.290 nan 0.000 0.527 126 I N 0.596 121.147 120.570 -0.032 0.000 2.567 126 I HA -0.034 4.136 4.170 0.000 0.000 0.257 126 I C 2.300 178.385 176.117 -0.053 0.000 1.184 126 I CA 2.021 63.294 61.300 -0.044 0.000 1.451 126 I CB 0.106 38.084 38.000 -0.037 0.000 1.089 126 I HN 0.315 nan 8.210 nan 0.000 0.441 127 E N 0.665 120.841 120.200 -0.040 0.000 2.208 127 E HA -0.182 4.169 4.350 0.000 0.000 0.193 127 E C 1.436 178.009 176.600 -0.045 0.000 0.988 127 E CA 0.949 57.326 56.400 -0.040 0.000 0.828 127 E CB -0.032 29.652 29.700 -0.027 0.000 0.763 127 E HN 0.580 nan 8.360 nan 0.000 0.478 128 E N 0.081 120.255 120.200 -0.044 0.000 2.481 128 E HA 0.254 4.604 4.350 0.000 0.000 0.198 128 E C -0.076 176.489 176.600 -0.058 0.000 1.027 128 E CA 0.038 56.413 56.400 -0.042 0.000 0.900 128 E CB 0.779 30.462 29.700 -0.028 0.000 0.993 128 E HN 0.077 nan 8.360 nan 0.000 0.482 129 A N 2.069 124.840 122.820 -0.082 0.000 2.906 129 A HA 0.061 4.381 4.320 0.000 0.000 0.289 129 A C 0.913 178.390 177.584 -0.179 0.000 1.675 129 A CA -0.188 51.781 52.037 -0.113 0.000 1.372 129 A CB -0.212 18.718 19.000 -0.118 0.000 1.091 129 A HN 0.100 nan 8.150 nan 0.000 0.579 130 K N 1.620 121.937 120.400 -0.138 0.000 2.089 130 K HA -0.216 4.104 4.320 0.000 0.000 0.210 130 K C 1.258 177.650 176.600 -0.346 0.000 1.048 130 K CA 1.879 58.077 56.287 -0.149 0.000 0.926 130 K CB -0.071 32.416 32.500 -0.022 0.000 0.714 130 K HN 0.659 nan 8.250 nan 0.000 0.448 131 A N 1.128 123.697 122.820 -0.417 0.000 2.713 131 A HA 0.175 4.495 4.320 0.000 0.000 0.296 131 A C -0.205 176.949 177.584 -0.717 0.000 1.255 131 A CA -0.473 51.119 52.037 -0.741 0.000 0.955 131 A CB 0.276 18.889 19.000 -0.645 0.000 1.149 131 A HN 0.100 nan 8.150 nan 0.000 0.538 132 L N 0.693 121.484 121.223 -0.720 0.000 2.275 132 L HA 0.716 5.056 4.340 0.000 0.000 0.288 132 L C -1.681 174.769 176.870 -0.700 0.000 1.046 132 L CA -0.154 54.401 54.840 -0.475 0.000 0.805 132 L CB 0.243 42.142 42.059 -0.266 0.000 1.193 132 L HN 0.265 nan 8.230 nan 0.000 0.426 133 F N 2.075 121.971 119.950 -0.091 0.000 2.565 133 F HA 0.564 5.091 4.527 0.000 0.000 0.313 133 F C 0.617 176.396 175.800 -0.036 0.000 1.091 133 F CA -0.620 57.343 58.000 -0.063 0.000 0.915 133 F CB 2.304 41.263 39.000 -0.069 0.000 1.208 133 F HN 0.526 nan 8.300 nan 0.000 0.453 134 T N 0.135 114.785 114.554 0.161 0.000 2.952 134 T HA 0.755 5.105 4.350 0.000 0.000 0.286 134 T C -1.357 173.408 174.700 0.108 0.000 1.024 134 T CA -0.799 61.363 62.100 0.103 0.000 1.029 134 T CB 1.950 70.856 68.868 0.064 0.000 1.094 134 T HN 0.506 nan 8.240 nan 0.000 0.515 135 L N 1.322 122.591 121.223 0.077 0.000 2.372 135 L HA 0.639 4.979 4.340 0.000 0.000 0.273 135 L C 0.550 177.464 176.870 0.074 0.000 0.989 135 L CA -0.355 54.524 54.840 0.065 0.000 0.841 135 L CB 1.381 43.466 42.059 0.044 0.000 1.225 135 L HN 0.931 nan 8.230 nan 0.000 0.414 136 R N 2.602 123.152 120.500 0.083 0.000 2.756 136 R HA 0.300 4.641 4.340 0.000 0.000 0.170 136 R C -0.199 176.207 176.300 0.177 0.000 0.800 136 R CA 0.371 56.544 56.100 0.122 0.000 1.052 136 R CB 0.444 30.811 30.300 0.111 0.000 1.437 136 R HN 0.762 nan 8.270 nan 0.000 0.607 137 N N -1.160 117.571 118.700 0.052 0.000 3.002 137 N HA 0.131 4.871 4.740 0.000 0.000 0.331 137 N C 0.700 176.023 175.510 -0.312 0.000 1.384 137 N CA -0.557 52.375 53.050 -0.196 0.000 0.780 137 N CB 0.465 38.838 38.487 -0.190 0.000 1.492 137 N HN -0.153 nan 8.380 nan 0.000 0.608 138 V N -0.051 119.517 119.914 -0.578 0.000 2.307 138 V HA -0.038 4.082 4.120 0.000 0.000 0.245 138 V C -1.014 174.989 176.094 -0.151 0.000 1.045 138 V CA 1.713 63.784 62.300 -0.383 0.000 1.024 138 V CB -1.578 29.905 31.823 -0.567 0.000 0.651 138 V HN 0.602 nan 8.190 nan 0.000 0.449 139 P HA -0.163 nan 4.420 nan 0.000 0.216 139 P C 1.168 178.472 177.300 0.006 0.000 1.157 139 P CA 1.685 64.784 63.100 -0.002 0.000 0.880 139 P CB -0.090 31.617 31.700 0.012 0.000 0.791 140 D N -1.182 119.219 120.400 0.001 0.000 2.116 140 D HA -0.140 4.500 4.640 0.000 0.000 0.193 140 D C 1.868 178.166 176.300 -0.003 0.000 0.998 140 D CA 1.676 55.696 54.000 0.033 0.000 0.836 140 D CB -1.128 39.696 40.800 0.039 0.000 0.951 140 D HN 0.187 nan 8.370 nan 0.000 0.449 141 T N 1.294 115.836 114.554 -0.020 0.000 2.708 141 T HA -0.137 4.213 4.350 0.000 0.000 0.266 141 T C 1.369 176.088 174.700 0.032 0.000 1.037 141 T CA 1.344 63.447 62.100 0.004 0.000 1.146 141 T CB -0.294 68.579 68.868 0.008 0.000 0.865 141 T HN 0.092 nan 8.240 nan 0.000 0.435 142 D N 0.868 121.282 120.400 0.023 0.000 2.117 142 D HA -0.045 4.595 4.640 0.000 0.000 0.197 142 D C 2.383 178.695 176.300 0.020 0.000 0.987 142 D CA 0.923 54.953 54.000 0.050 0.000 0.829 142 D CB -0.240 40.580 40.800 0.033 0.000 0.961 142 D HN 0.306 nan 8.370 nan 0.000 0.460 143 R N 0.038 120.541 120.500 0.006 0.000 2.081 143 R HA -0.030 4.310 4.340 0.000 0.000 0.235 143 R C 2.558 178.733 176.300 -0.207 0.000 1.131 143 R CA 0.665 56.773 56.100 0.014 0.000 0.960 143 R CB -0.205 30.180 30.300 0.143 0.000 0.856 143 R HN 0.216 nan 8.270 nan 0.000 0.436 144 I N 0.718 121.040 120.570 -0.413 0.000 2.142 144 I HA -0.308 3.862 4.170 0.000 0.000 0.240 144 I C 2.595 178.535 176.117 -0.296 0.000 1.078 144 I CA 1.313 62.201 61.300 -0.686 0.000 1.343 144 I CB -0.281 37.407 38.000 -0.520 0.000 1.046 144 I HN 0.129 nan 8.210 nan 0.000 0.405 145 K N 1.230 121.542 120.400 -0.146 0.000 2.063 145 K HA -0.223 4.097 4.320 0.000 0.000 0.208 145 K C 2.176 178.743 176.600 -0.056 0.000 1.048 145 K CA 1.608 57.838 56.287 -0.094 0.000 0.928 145 K CB -0.120 32.344 32.500 -0.061 0.000 0.713 145 K HN 0.327 nan 8.250 nan 0.000 0.442 146 A N 0.293 123.099 122.820 -0.023 0.000 1.902 146 A HA -0.200 4.121 4.320 0.000 0.000 0.217 146 A C 2.036 179.629 177.584 0.016 0.000 1.181 146 A CA 1.391 53.433 52.037 0.007 0.000 0.623 146 A CB -0.866 18.159 19.000 0.042 0.000 0.818 146 A HN 0.569 nan 8.150 nan 0.000 0.443 147 Y N 0.545 120.806 120.300 -0.065 0.000 2.145 147 Y HA -0.209 4.341 4.550 0.001 0.000 0.286 147 Y C 2.039 177.929 175.900 -0.016 0.000 1.145 147 Y CA 1.912 60.014 58.100 0.003 0.000 1.148 147 Y CB -0.238 38.251 38.460 0.048 0.000 0.981 147 Y HN 0.279 nan 8.280 nan 0.000 0.507 148 I N 0.002 120.597 120.570 0.042 0.000 2.208 148 I HA -0.339 3.832 4.170 0.000 0.000 0.245 148 I C 1.902 177.965 176.117 -0.091 0.000 1.097 148 I CA 1.666 62.958 61.300 -0.013 0.000 1.363 148 I CB -0.463 37.527 38.000 -0.018 0.000 1.051 148 I HN 0.245 nan 8.210 nan 0.000 0.413 149 D N 0.660 121.009 120.400 -0.085 0.000 2.097 149 D HA -0.166 4.474 4.640 0.000 0.000 0.197 149 D C 2.158 178.398 176.300 -0.101 0.000 0.984 149 D CA 1.314 55.267 54.000 -0.079 0.000 0.826 149 D CB -0.185 40.582 40.800 -0.056 0.000 0.973 149 D HN 0.339 nan 8.370 nan 0.000 0.460 150 E N -0.034 120.085 120.200 -0.134 0.000 2.112 150 E HA -0.039 4.311 4.350 0.000 0.000 0.190 150 E C 1.638 178.116 176.600 -0.204 0.000 0.979 150 E CA 0.830 57.144 56.400 -0.143 0.000 0.814 150 E CB 0.261 29.891 29.700 -0.116 0.000 0.762 150 E HN 0.035 nan 8.360 nan 0.000 0.460 151 K N 0.137 120.320 120.400 -0.362 0.000 2.354 151 K HA 0.157 4.477 4.320 0.000 0.000 0.194 151 K C -0.227 176.249 176.600 -0.206 0.000 1.038 151 K CA 0.013 56.081 56.287 -0.366 0.000 1.052 151 K CB 0.517 32.574 32.500 -0.738 0.000 0.861 151 K HN -0.049 nan 8.250 nan 0.000 0.535 152 K N 2.385 122.688 120.400 -0.162 0.000 4.040 152 K HA -0.125 4.195 4.320 0.000 0.000 0.279 152 K C -2.429 174.161 176.600 -0.016 0.000 0.890 152 K CA 0.024 56.270 56.287 -0.068 0.000 0.782 152 K CB -1.178 31.293 32.500 -0.049 0.000 1.613 152 K HN 0.233 nan 8.250 nan 0.000 0.440 153 P HA -0.061 nan 4.420 nan 0.000 0.268 153 P C 0.124 177.476 177.300 0.086 0.000 1.204 153 P CA 0.104 63.273 63.100 0.116 0.000 0.768 153 P CB 1.087 32.924 31.700 0.229 0.000 0.842 154 R N 2.278 122.838 120.500 0.100 0.000 2.127 154 R HA -0.015 4.325 4.340 0.000 0.000 0.217 154 R C 0.563 176.945 176.300 0.137 0.000 1.074 154 R CA 0.648 56.804 56.100 0.094 0.000 0.991 154 R CB 0.192 30.543 30.300 0.085 0.000 0.895 154 R HN 0.633 nan 8.270 nan 0.000 0.450 155 H N -0.590 118.510 119.070 0.049 0.000 2.771 155 H HA 0.527 5.083 4.556 0.000 0.000 0.361 155 H C -1.978 173.382 175.328 0.053 0.000 1.108 155 H CA -0.396 55.677 56.048 0.042 0.000 1.201 155 H CB 2.147 31.927 29.762 0.029 0.000 1.681 155 H HN 0.216 nan 8.280 nan 0.000 0.534 156 A N 3.238 125.815 122.820 -0.405 0.000 2.365 156 A HA 0.563 4.883 4.320 0.000 0.000 0.318 156 A C -0.693 176.724 177.584 -0.278 0.000 1.091 156 A CA -0.691 51.234 52.037 -0.186 0.000 0.763 156 A CB 1.329 20.273 19.000 -0.093 0.000 1.248 156 A HN 0.632 nan 8.150 nan 0.000 0.442 157 T N 1.670 116.210 114.554 -0.024 0.000 2.758 157 T HA 0.505 4.855 4.350 0.000 0.000 0.285 157 T C -0.479 174.221 174.700 -0.000 0.000 0.981 157 T CA -0.290 61.822 62.100 0.021 0.000 0.965 157 T CB 1.032 69.957 68.868 0.094 0.000 0.927 157 T HN 0.439 nan 8.240 nan 0.000 0.448 158 V N 5.222 125.127 119.914 -0.015 0.000 2.370 158 V HA 0.420 4.540 4.120 0.000 0.000 0.283 158 V C 0.033 176.128 176.094 0.001 0.000 1.023 158 V CA -0.794 61.502 62.300 -0.006 0.000 0.857 158 V CB 0.954 32.768 31.823 -0.015 0.000 0.985 158 V HN 0.811 nan 8.190 nan 0.000 0.443 159 I N 4.757 125.334 120.570 0.012 0.000 2.297 159 I HA 0.699 4.869 4.170 0.000 0.000 0.291 159 I C 0.746 176.880 176.117 0.028 0.000 1.033 159 I CA 0.018 61.327 61.300 0.016 0.000 1.253 159 I CB 1.089 39.098 38.000 0.015 0.000 1.396 159 I HN 0.865 nan 8.210 nan 0.000 0.476 160 G N 3.688 112.510 108.800 0.037 0.000 3.367 160 G HA2 0.017 3.977 3.960 0.000 0.000 0.686 160 G HA3 0.017 3.977 3.960 0.000 0.000 0.686 160 G C 0.002 174.945 174.900 0.072 0.000 1.146 160 G CA -0.493 44.643 45.100 0.060 0.000 0.913 160 G HN 0.978 nan 8.290 nan 0.000 0.554 161 G N 0.852 109.716 108.800 0.107 0.000 3.820 161 G HA2 0.670 4.630 3.960 0.000 0.000 0.293 161 G HA3 0.670 4.630 3.960 0.000 0.000 0.293 161 G C 0.953 175.954 174.900 0.169 0.000 1.152 161 G CA 0.937 46.116 45.100 0.132 0.000 0.921 161 G HN 1.325 nan 8.290 nan 0.000 0.544 162 G N -0.551 108.349 108.800 0.167 0.000 2.611 162 G HA2 0.336 4.296 3.960 0.000 0.000 0.273 162 G HA3 0.336 4.296 3.960 0.000 0.000 0.273 162 G C 0.736 175.809 174.900 0.288 0.000 1.305 162 G CA -0.721 44.522 45.100 0.239 0.000 1.010 162 G HN 0.167 nan 8.290 nan 0.000 0.509 163 F N -0.988 118.988 119.950 0.043 0.000 2.161 163 F HA -0.098 4.429 4.527 0.000 0.000 0.300 163 F C 2.547 178.355 175.800 0.014 0.000 1.089 163 F CA 0.688 58.708 58.000 0.033 0.000 1.282 163 F CB -0.027 38.994 39.000 0.035 0.000 1.010 163 F HN 0.178 nan 8.300 nan 0.000 0.485 164 I N -0.635 120.053 120.570 0.196 0.000 2.333 164 I HA -0.142 4.028 4.170 0.000 0.000 0.246 164 I C 2.795 178.931 176.117 0.033 0.000 1.106 164 I CA 1.185 62.537 61.300 0.087 0.000 1.411 164 I CB -1.021 37.026 38.000 0.079 0.000 1.082 164 I HN 0.103 nan 8.210 nan 0.000 0.420 165 G N 0.646 109.479 108.800 0.054 0.000 2.476 165 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 165 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 165 G C 1.710 176.609 174.900 -0.002 0.000 1.164 165 G CA 1.129 46.246 45.100 0.029 0.000 0.768 165 G HN 0.242 nan 8.290 nan 0.000 0.560 166 V N 0.744 120.662 119.914 0.007 0.000 2.407 166 V HA -0.063 4.057 4.120 0.000 0.000 0.248 166 V C 1.712 177.733 176.094 -0.121 0.000 1.055 166 V CA 1.175 63.456 62.300 -0.033 0.000 1.049 166 V CB -0.442 31.360 31.823 -0.035 0.000 0.662 166 V HN 0.458 nan 8.190 nan 0.000 0.455 170 E N 1.234 121.229 120.200 -0.342 0.000 2.038 170 E HA -0.262 4.088 4.350 0.000 0.000 0.195 170 E C 1.707 178.131 176.600 -0.293 0.000 1.000 170 E CA 2.073 58.069 56.400 -0.672 0.000 0.803 170 E CB -0.085 29.055 29.700 -0.933 0.000 0.750 170 E HN 0.642 nan 8.360 nan 0.000 0.448 171 N N 0.288 118.841 118.700 -0.246 0.000 2.244 171 N HA -0.116 4.624 4.740 0.000 0.000 0.183 171 N C 2.048 177.498 175.510 -0.100 0.000 1.016 171 N CA 0.825 53.776 53.050 -0.165 0.000 0.866 171 N CB -0.033 38.320 38.487 -0.225 0.000 0.980 171 N HN 0.273 nan 8.380 nan 0.000 0.430 172 L N 0.541 121.710 121.223 -0.090 0.000 2.095 172 L HA -0.020 4.320 4.340 0.000 0.000 0.204 172 L C 2.604 179.467 176.870 -0.013 0.000 1.080 172 L CA 0.618 55.425 54.840 -0.054 0.000 0.759 172 L CB -0.254 41.770 42.059 -0.060 0.000 0.914 172 L HN 0.020 nan 8.230 nan 0.000 0.439 173 R N 0.440 120.958 120.500 0.030 0.000 2.083 173 R HA -0.146 4.194 4.340 0.000 0.000 0.237 173 R C 1.993 178.358 176.300 0.108 0.000 1.137 173 R CA 1.249 57.414 56.100 0.109 0.000 0.951 173 R CB -0.381 30.096 30.300 0.295 0.000 0.851 173 R HN 0.362 nan 8.270 nan 0.000 0.434 174 E N 0.171 120.431 120.200 0.099 0.000 2.409 174 E HA -0.122 4.228 4.350 0.000 0.000 0.198 174 E C 1.638 178.262 176.600 0.039 0.000 1.024 174 E CA 0.482 56.934 56.400 0.087 0.000 0.861 174 E CB -0.103 29.638 29.700 0.069 0.000 0.788 174 E HN 0.288 nan 8.360 nan 0.000 0.521 175 R N -0.409 120.099 120.500 0.014 0.000 2.313 175 R HA 0.051 4.392 4.340 0.000 0.000 0.199 175 R C 1.092 177.395 176.300 0.005 0.000 0.958 175 R CA 0.580 56.678 56.100 -0.004 0.000 1.047 175 R CB 0.289 30.573 30.300 -0.027 0.000 0.955 175 R HN 0.218 nan 8.270 nan 0.000 0.481 176 G N 1.351 110.164 108.800 0.021 0.000 2.157 176 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 176 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 176 G C 0.210 175.121 174.900 0.018 0.000 0.979 176 G CA -0.243 44.869 45.100 0.021 0.000 0.650 176 G HN 0.233 nan 8.290 nan 0.000 0.529 177 I N 1.694 122.270 120.570 0.011 0.000 2.441 177 I HA 0.240 4.410 4.170 0.000 0.000 0.287 177 I C 0.570 176.678 176.117 -0.015 0.000 1.049 177 I CA -0.743 60.557 61.300 0.000 0.000 1.381 177 I CB 0.773 38.765 38.000 -0.013 0.000 1.409 177 I HN 0.025 nan 8.210 nan 0.000 0.523 178 E N 5.530 125.722 120.200 -0.012 0.000 2.392 178 E HA 0.217 4.568 4.350 0.000 0.000 0.264 178 E C -0.710 175.747 176.600 -0.238 0.000 1.024 178 E CA -0.029 56.353 56.400 -0.030 0.000 0.903 178 E CB 1.543 31.312 29.700 0.114 0.000 0.963 178 E HN 0.233 nan 8.360 nan 0.000 0.432 179 V N 2.671 122.471 119.914 -0.190 0.000 2.638 179 V HA 0.270 4.390 4.120 0.000 0.000 0.306 179 V C -0.131 175.876 176.094 -0.144 0.000 1.052 179 V CA -0.747 61.398 62.300 -0.258 0.000 0.885 179 V CB 2.277 34.043 31.823 -0.096 0.000 0.999 179 V HN 0.592 nan 8.190 nan 0.000 0.424 180 T N 5.765 120.230 114.554 -0.147 0.000 2.770 180 T HA 0.557 4.908 4.350 0.000 0.000 0.283 180 T C -0.676 174.003 174.700 -0.036 0.000 0.988 180 T CA -0.260 61.843 62.100 0.005 0.000 0.957 180 T CB 1.272 70.239 68.868 0.165 0.000 0.930 180 T HN 0.418 nan 8.240 nan 0.000 0.443 181 L N 5.612 126.792 121.223 -0.070 0.000 2.264 181 L HA 0.638 4.979 4.340 0.000 0.000 0.289 181 L C -0.867 175.923 176.870 -0.134 0.000 1.044 181 L CA -0.382 54.407 54.840 -0.084 0.000 0.807 181 L CB 0.900 42.909 42.059 -0.083 0.000 1.192 181 L HN 0.410 nan 8.230 nan 0.000 0.425 182 V N 4.927 124.794 119.914 -0.079 0.000 2.370 182 V HA 0.646 4.766 4.120 0.000 0.000 0.283 182 V C -0.117 175.955 176.094 -0.037 0.000 1.023 182 V CA -0.486 61.769 62.300 -0.077 0.000 0.857 182 V CB 1.248 33.052 31.823 -0.031 0.000 0.985 182 V HN 0.842 nan 8.190 nan 0.000 0.443 186 N N -0.047 118.729 118.700 0.125 0.000 2.370 186 N HA 0.164 4.904 4.740 0.000 0.000 0.198 186 N C 0.066 175.419 175.510 -0.261 0.000 1.156 186 N CA 0.859 53.925 53.050 0.026 0.000 0.839 186 N CB -0.042 38.484 38.487 0.065 0.000 0.989 186 N HN 0.812 nan 8.380 nan 0.000 0.468 187 Q N -1.765 117.961 119.800 -0.124 0.000 2.482 187 Q HA 0.501 4.841 4.340 0.000 0.000 0.286 187 Q C -0.597 175.592 176.000 0.314 0.000 1.007 187 Q CA -1.264 54.495 55.803 -0.075 0.000 0.801 187 Q CB 1.590 30.395 28.738 0.110 0.000 1.455 187 Q HN -0.071 nan 8.270 nan 0.000 0.398 191 P HA 0.003 nan 4.420 nan 0.000 0.222 191 P C 0.718 178.084 177.300 0.110 0.000 1.147 191 P CA 0.858 63.988 63.100 0.051 0.000 0.790 191 P CB 0.068 31.705 31.700 -0.105 0.000 0.780 192 I N -4.183 116.495 120.570 0.180 0.000 2.664 192 I HA 0.439 4.609 4.170 0.000 0.000 0.308 192 I C -0.216 175.967 176.117 0.110 0.000 0.984 192 I CA -0.963 60.417 61.300 0.134 0.000 1.213 192 I CB 1.209 39.286 38.000 0.128 0.000 1.379 192 I HN -0.371 nan 8.210 nan 0.000 0.501 193 D N 1.831 122.295 120.400 0.106 0.000 2.354 193 D HA 0.065 4.705 4.640 0.000 0.000 0.247 193 D C 0.353 176.734 176.300 0.134 0.000 1.138 193 D CA -0.036 54.053 54.000 0.149 0.000 0.958 193 D CB 1.121 42.038 40.800 0.194 0.000 1.144 193 D HN 0.730 nan 8.370 nan 0.000 0.458 194 Y N 1.078 121.417 120.300 0.065 0.000 2.128 194 Y HA -0.232 4.319 4.550 0.000 0.000 0.284 194 Y C 1.455 177.258 175.900 -0.161 0.000 1.154 194 Y CA 1.508 59.600 58.100 -0.014 0.000 1.149 194 Y CB 0.056 38.557 38.460 0.068 0.000 0.976 194 Y HN 0.402 nan 8.280 nan 0.000 0.505 198 A N -0.223 122.170 122.820 -0.712 0.000 1.948 198 A HA -0.064 4.256 4.320 0.000 0.000 0.220 198 A C 1.878 179.214 177.584 -0.413 0.000 1.177 198 A CA 2.129 53.793 52.037 -0.622 0.000 0.636 198 A CB -0.907 17.705 19.000 -0.647 0.000 0.815 198 A HN 0.757 nan 8.150 nan 0.000 0.449 199 Y N -0.236 119.877 120.300 -0.311 0.000 2.200 199 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 199 Y C 2.600 178.436 175.900 -0.106 0.000 1.137 199 Y CA 1.369 59.364 58.100 -0.175 0.000 1.163 199 Y CB -0.692 37.676 38.460 -0.154 0.000 0.988 199 Y HN 0.101 nan 8.280 nan 0.000 0.518 200 V N -0.167 119.745 119.914 -0.002 0.000 2.295 200 V HA -0.341 3.779 4.120 0.000 0.000 0.246 200 V C 1.954 178.137 176.094 0.148 0.000 1.049 200 V CA 2.348 64.673 62.300 0.042 0.000 1.024 200 V CB -0.943 30.856 31.823 -0.039 0.000 0.648 200 V HN 0.531 nan 8.190 nan 0.000 0.447 201 H N -0.083 119.029 119.070 0.070 0.000 2.319 201 H HA -0.239 4.317 4.556 0.000 0.000 0.299 201 H C 2.457 177.825 175.328 0.066 0.000 1.092 201 H CA 1.665 57.769 56.048 0.093 0.000 1.302 201 H CB 0.066 29.861 29.762 0.055 0.000 1.373 201 H HN 0.507 nan 8.280 nan 0.000 0.497 202 E N 0.638 120.920 120.200 0.138 0.000 2.058 202 E HA -0.187 4.163 4.350 0.000 0.000 0.194 202 E C 0.958 177.626 176.600 0.113 0.000 0.997 202 E CA 0.781 57.225 56.400 0.075 0.000 0.801 202 E CB 0.049 29.747 29.700 -0.002 0.000 0.746 202 E HN 0.417 nan 8.360 nan 0.000 0.450 206 N N 1.390 119.996 118.700 -0.156 0.000 2.443 206 N HA -0.095 4.645 4.740 0.000 0.000 0.184 206 N C 0.667 175.898 175.510 -0.465 0.000 1.037 206 N CA 1.093 53.988 53.050 -0.257 0.000 0.896 206 N CB -0.067 38.279 38.487 -0.235 0.000 0.959 206 N HN 0.314 nan 8.380 nan 0.000 0.442 207 H N -0.083 118.693 119.070 -0.491 0.000 2.505 207 H HA 0.081 4.637 4.556 0.000 0.000 0.289 207 H C -0.291 174.795 175.328 -0.403 0.000 1.052 207 H CA -0.026 55.645 56.048 -0.628 0.000 1.156 207 H CB 0.457 29.361 29.762 -1.429 0.000 1.507 207 H HN 0.063 nan 8.280 nan 0.000 0.548 208 D N -0.017 120.269 120.400 -0.190 0.000 2.981 208 D HA -0.147 4.494 4.640 0.000 0.000 0.223 208 D C -0.447 175.819 176.300 -0.058 0.000 1.151 208 D CA 0.369 54.308 54.000 -0.102 0.000 0.827 208 D CB -1.074 39.679 40.800 -0.078 0.000 1.101 208 D HN 0.073 nan 8.370 nan 0.000 0.426 209 V N 0.739 120.618 119.914 -0.059 0.000 2.530 209 V HA 0.147 4.268 4.120 0.000 0.000 0.282 209 V C 0.867 176.946 176.094 -0.025 0.000 1.048 209 V CA -0.246 62.048 62.300 -0.010 0.000 0.997 209 V CB 1.645 33.496 31.823 0.046 0.000 0.987 209 V HN 0.129 nan 8.190 nan 0.000 0.477 210 E N 4.738 124.925 120.200 -0.021 0.000 2.223 210 E HA 0.374 4.724 4.350 0.000 0.000 0.282 210 E C -1.186 175.350 176.600 -0.106 0.000 1.046 210 E CA -0.457 55.919 56.400 -0.040 0.000 0.857 210 E CB 0.661 30.362 29.700 0.001 0.000 1.055 210 E HN 0.581 nan 8.360 nan 0.000 0.409 211 L N 4.873 125.990 121.223 -0.177 0.000 2.296 211 L HA 0.415 4.756 4.340 0.000 0.000 0.286 211 L C -0.841 175.712 176.870 -0.530 0.000 1.023 211 L CA -1.021 53.567 54.840 -0.420 0.000 0.812 211 L CB 1.670 43.452 42.059 -0.460 0.000 1.223 211 L HN 0.356 nan 8.230 nan 0.000 0.421 212 V N 3.834 123.378 119.914 -0.616 0.000 2.376 212 V HA 0.431 4.552 4.120 0.000 0.000 0.287 212 V C -0.425 175.368 176.094 -0.503 0.000 1.015 212 V CA -0.398 61.656 62.300 -0.410 0.000 0.834 212 V CB 1.172 32.882 31.823 -0.188 0.000 1.001 212 V HN 0.371 nan 8.190 nan 0.000 0.428 213 F N 1.236 121.170 119.950 -0.026 0.000 2.483 213 F HA 0.499 5.026 4.527 0.000 0.000 0.329 213 F C 1.118 176.924 175.800 0.011 0.000 1.064 213 F CA -1.299 56.695 58.000 -0.011 0.000 0.986 213 F CB 0.988 39.973 39.000 -0.024 0.000 1.218 213 F HN 0.591 nan 8.300 nan 0.000 0.484 214 E N 0.782 121.130 120.200 0.247 0.000 2.269 214 E HA -0.256 4.094 4.350 0.000 0.000 0.223 214 E C -1.151 175.502 176.600 0.089 0.000 1.244 214 E CA 0.543 57.027 56.400 0.140 0.000 0.713 214 E CB -0.923 28.850 29.700 0.121 0.000 1.178 214 E HN 0.439 nan 8.360 nan 0.000 0.370 215 D N -1.556 118.887 120.400 0.072 0.000 2.583 215 D HA 0.718 5.358 4.640 0.000 0.000 0.248 215 D C -0.134 176.185 176.300 0.031 0.000 1.209 215 D CA 0.166 54.189 54.000 0.038 0.000 0.848 215 D CB 2.091 42.901 40.800 0.016 0.000 1.431 215 D HN 0.121 nan 8.370 nan 0.000 0.436 216 G N -0.641 108.172 108.800 0.021 0.000 2.682 216 G HA2 0.484 4.445 3.960 0.000 0.000 0.290 216 G HA3 0.484 4.445 3.960 0.000 0.000 0.290 216 G C -1.398 173.507 174.900 0.009 0.000 1.425 216 G CA -0.461 44.649 45.100 0.018 0.000 0.807 216 G HN 0.289 nan 8.290 nan 0.000 0.482 217 V N 1.417 121.335 119.914 0.008 0.000 2.368 217 V HA 0.217 4.337 4.120 0.000 0.000 0.266 217 V C 0.362 176.457 176.094 0.002 0.000 1.045 217 V CA -0.166 62.136 62.300 0.003 0.000 0.899 217 V CB 1.246 33.069 31.823 0.001 0.000 1.006 217 V HN 0.732 nan 8.190 nan 0.000 0.470 218 D N 3.275 123.676 120.400 0.001 0.000 2.249 218 D HA 0.273 4.914 4.640 0.000 0.000 0.205 218 D C 0.677 176.976 176.300 -0.003 0.000 0.962 218 D CA 1.266 55.267 54.000 0.000 0.000 0.860 218 D CB 0.721 41.521 40.800 0.001 0.000 0.955 218 D HN 0.732 nan 8.370 nan 0.000 0.505 219 A N -0.347 122.470 122.820 -0.005 0.000 2.594 219 A HA 0.577 4.897 4.320 0.000 0.000 0.296 219 A C -1.681 175.896 177.584 -0.010 0.000 1.061 219 A CA -0.627 51.405 52.037 -0.008 0.000 0.689 219 A CB 0.770 19.765 19.000 -0.007 0.000 1.280 219 A HN 0.031 nan 8.150 nan 0.000 0.406 220 L N 1.617 122.832 121.223 -0.014 0.000 2.296 220 L HA 0.628 4.968 4.340 0.000 0.000 0.286 220 L C 0.097 176.957 176.870 -0.016 0.000 1.023 220 L CA -0.190 54.639 54.840 -0.018 0.000 0.812 220 L CB 1.781 43.824 42.059 -0.026 0.000 1.223 220 L HN 0.846 nan 8.230 nan 0.000 0.421 221 E N 2.032 122.223 120.200 -0.014 0.000 2.378 221 E HA 0.311 4.661 4.350 0.000 0.000 0.265 221 E C -0.743 175.852 176.600 -0.010 0.000 0.932 221 E CA -0.846 55.547 56.400 -0.012 0.000 0.795 221 E CB 1.525 31.219 29.700 -0.010 0.000 1.296 221 E HN 0.401 nan 8.360 nan 0.000 0.438 222 E N 2.164 122.360 120.200 -0.007 0.000 2.269 222 E HA -0.282 4.069 4.350 0.000 0.000 0.223 222 E C -0.795 175.804 176.600 -0.002 0.000 1.244 222 E CA 0.522 56.920 56.400 -0.003 0.000 0.713 222 E CB -1.590 28.110 29.700 -0.000 0.000 1.178 222 E HN 0.682 nan 8.360 nan 0.000 0.370 223 N N -1.652 117.043 118.700 -0.009 0.000 2.754 223 N HA -0.266 4.474 4.740 0.000 0.000 0.248 223 N C 0.872 176.367 175.510 -0.025 0.000 1.093 223 N CA 1.878 54.918 53.050 -0.015 0.000 0.699 223 N CB -1.459 37.026 38.487 -0.004 0.000 1.016 223 N HN 0.809 nan 8.380 nan 0.000 0.552 224 G N -1.439 107.345 108.800 -0.027 0.000 2.213 224 G HA2 -0.291 3.670 3.960 0.000 0.000 0.236 224 G HA3 -0.291 3.670 3.960 0.000 0.000 0.236 224 G C 0.938 175.831 174.900 -0.012 0.000 0.991 224 G CA 0.865 45.944 45.100 -0.035 0.000 0.629 224 G HN 1.012 nan 8.290 nan 0.000 0.517 225 A N -0.559 122.261 122.820 0.002 0.000 2.119 225 A HA 0.594 4.914 4.320 0.000 0.000 0.216 225 A C 1.022 178.607 177.584 0.001 0.000 1.152 225 A CA 1.652 53.699 52.037 0.015 0.000 0.708 225 A CB 0.241 19.256 19.000 0.024 0.000 0.805 225 A HN 1.089 nan 8.150 nan 0.000 0.460 226 V N 1.000 120.910 119.914 -0.006 0.000 2.407 226 V HA 0.314 4.434 4.120 0.000 0.000 0.291 226 V C -0.821 175.265 176.094 -0.013 0.000 1.018 226 V CA -0.551 61.741 62.300 -0.014 0.000 0.842 226 V CB 1.638 33.453 31.823 -0.013 0.000 0.996 226 V HN 0.038 nan 8.190 nan 0.000 0.426 227 V N 6.208 126.114 119.914 -0.014 0.000 2.333 227 V HA 0.465 4.585 4.120 0.000 0.000 0.274 227 V C 0.312 176.399 176.094 -0.011 0.000 1.028 227 V CA -0.784 61.511 62.300 -0.009 0.000 0.851 227 V CB 1.302 33.125 31.823 0.000 0.000 1.000 227 V HN 0.683 nan 8.190 nan 0.000 0.456 228 R N 5.397 125.892 120.500 -0.009 0.000 2.210 228 R HA 0.485 4.825 4.340 0.000 0.000 0.338 228 R C -0.593 175.703 176.300 -0.005 0.000 1.062 228 R CA -0.223 55.872 56.100 -0.008 0.000 0.902 228 R CB 0.930 31.225 30.300 -0.007 0.000 1.050 228 R HN 0.587 nan 8.270 nan 0.000 0.461 229 L N 2.861 124.081 121.223 -0.005 0.000 2.379 229 L HA 0.275 4.615 4.340 0.000 0.000 0.269 229 L C 1.699 178.569 176.870 0.001 0.000 1.084 229 L CA -0.482 54.357 54.840 -0.002 0.000 0.802 229 L CB 0.951 43.008 42.059 -0.005 0.000 1.175 229 L HN 0.410 nan 8.230 nan 0.000 0.448 230 K N 0.424 120.828 120.400 0.005 0.000 2.209 230 K HA -0.130 4.190 4.320 0.000 0.000 0.204 230 K C 1.893 178.499 176.600 0.009 0.000 1.048 230 K CA 1.549 57.841 56.287 0.008 0.000 0.940 230 K CB -0.080 32.427 32.500 0.013 0.000 0.729 230 K HN 0.764 nan 8.250 nan 0.000 0.451 231 S N -0.673 115.033 115.700 0.009 0.000 2.515 231 S HA 0.042 4.512 4.470 0.000 0.000 0.231 231 S C 1.571 176.174 174.600 0.005 0.000 0.987 231 S CA 0.709 58.915 58.200 0.010 0.000 0.936 231 S CB 0.153 63.360 63.200 0.011 0.000 0.766 231 S HN 0.479 nan 8.310 nan 0.000 0.528 232 G N 0.351 109.153 108.800 0.002 0.000 2.259 232 G HA2 -0.230 3.731 3.960 0.000 0.000 0.217 232 G HA3 -0.230 3.731 3.960 0.000 0.000 0.217 232 G C 0.246 175.143 174.900 -0.005 0.000 1.001 232 G CA -0.012 45.088 45.100 -0.001 0.000 0.627 232 G HN 0.609 nan 8.290 nan 0.000 0.501 233 S N -0.233 115.464 115.700 -0.006 0.000 2.573 233 S HA 0.494 4.965 4.470 0.000 0.000 0.277 233 S C 0.290 174.881 174.600 -0.015 0.000 1.346 233 S CA 0.264 58.457 58.200 -0.011 0.000 1.034 233 S CB 1.873 65.066 63.200 -0.013 0.000 0.879 233 S HN 0.863 nan 8.310 nan 0.000 0.528 234 V N 3.847 123.748 119.914 -0.021 0.000 2.531 234 V HA 0.441 4.561 4.120 0.000 0.000 0.301 234 V C -0.415 175.654 176.094 -0.042 0.000 1.034 234 V CA -0.529 61.755 62.300 -0.026 0.000 0.865 234 V CB 1.399 33.207 31.823 -0.025 0.000 0.995 234 V HN 0.705 nan 8.190 nan 0.000 0.424 235 I N 4.325 124.869 120.570 -0.044 0.000 2.354 235 I HA 0.426 4.597 4.170 0.000 0.000 0.292 235 I C -0.350 175.712 176.117 -0.093 0.000 0.989 235 I CA -0.649 60.604 61.300 -0.077 0.000 1.188 235 I CB 1.745 39.722 38.000 -0.038 0.000 1.342 235 I HN 0.568 nan 8.210 nan 0.000 0.457 236 Q N 4.318 124.028 119.800 -0.151 0.000 2.296 236 Q HA 0.533 4.873 4.340 0.000 0.000 0.257 236 Q C -0.238 175.636 176.000 -0.211 0.000 0.942 236 Q CA -0.074 55.648 55.803 -0.133 0.000 0.939 236 Q CB 1.662 30.334 28.738 -0.110 0.000 1.198 236 Q HN 0.596 nan 8.270 nan 0.000 0.429 237 T N 1.241 115.767 114.554 -0.047 0.000 2.864 237 T HA 0.446 4.796 4.350 0.000 0.000 0.299 237 T C -1.338 173.444 174.700 0.137 0.000 1.166 237 T CA -0.723 61.450 62.100 0.122 0.000 1.007 237 T CB 1.197 70.203 68.868 0.231 0.000 1.219 237 T HN 0.487 nan 8.240 nan 0.000 0.506 241 I N 3.030 123.635 120.570 0.057 0.000 2.378 241 I HA 0.424 4.594 4.170 0.000 0.000 0.291 241 I C -0.604 175.537 176.117 0.041 0.000 0.992 241 I CA -0.585 60.756 61.300 0.068 0.000 1.154 241 I CB 1.693 39.717 38.000 0.040 0.000 1.315 241 I HN 0.398 nan 8.210 nan 0.000 0.448 242 L N 6.717 127.967 121.223 0.044 0.000 2.257 242 L HA 0.657 4.997 4.340 0.000 0.000 0.290 242 L C 0.216 177.109 176.870 0.038 0.000 1.044 242 L CA -0.027 54.832 54.840 0.031 0.000 0.810 242 L CB 1.034 43.106 42.059 0.020 0.000 1.193 242 L HN 0.713 nan 8.230 nan 0.000 0.425 243 A N 6.129 128.971 122.820 0.037 0.000 3.410 243 A HA 0.373 4.693 4.320 0.000 0.000 0.276 243 A C 0.267 177.880 177.584 0.049 0.000 0.995 243 A CA -0.320 51.743 52.037 0.043 0.000 0.934 243 A CB -0.496 18.529 19.000 0.043 0.000 1.191 243 A HN 0.783 nan 8.150 nan 0.000 0.511 244 I N -2.441 118.156 120.570 0.044 0.000 3.884 244 I HA 0.628 4.798 4.170 0.000 0.000 0.330 244 I C 0.594 176.738 176.117 0.045 0.000 1.451 244 I CA 0.246 61.573 61.300 0.046 0.000 1.165 244 I CB 0.114 38.138 38.000 0.039 0.000 1.097 244 I HN 0.644 nan 8.210 nan 0.000 0.404 245 G N 1.026 109.854 108.800 0.046 0.000 2.462 245 G HA2 0.158 4.118 3.960 0.000 0.000 0.685 245 G HA3 0.158 4.118 3.960 0.000 0.000 0.685 245 G C -0.899 174.023 174.900 0.036 0.000 1.295 245 G CA -0.469 44.655 45.100 0.041 0.000 0.941 245 G HN 0.831 nan 8.290 nan 0.000 0.554 246 V N -2.647 117.286 119.914 0.032 0.000 3.001 246 V HA 0.962 5.082 4.120 0.000 0.000 0.314 246 V C -0.179 175.930 176.094 0.025 0.000 1.099 246 V CA -0.136 62.182 62.300 0.030 0.000 0.989 246 V CB 1.641 33.483 31.823 0.031 0.000 1.040 246 V HN 1.552 nan 8.190 nan 0.000 0.434 247 Q N 2.019 121.832 119.800 0.023 0.000 2.365 247 Q HA 0.681 5.021 4.340 0.000 0.000 0.269 247 Q C -2.955 173.055 176.000 0.018 0.000 1.061 247 Q CA -2.204 53.610 55.803 0.019 0.000 0.816 247 Q CB 2.492 31.241 28.738 0.018 0.000 1.325 247 Q HN 0.586 nan 8.270 nan 0.000 0.446 248 P HA -0.025 nan 4.420 nan 0.000 0.268 248 P C -0.546 176.760 177.300 0.010 0.000 1.204 248 P CA 0.122 63.229 63.100 0.012 0.000 0.768 248 P CB 0.669 32.376 31.700 0.011 0.000 0.842 249 E N 1.633 121.837 120.200 0.008 0.000 1.972 249 E HA 0.057 4.407 4.350 0.000 0.000 0.292 249 E C 0.549 177.150 176.600 0.000 0.000 1.193 249 E CA 0.205 56.608 56.400 0.006 0.000 1.228 249 E CB -0.259 29.445 29.700 0.007 0.000 1.167 249 E HN 0.411 nan 8.360 nan 0.000 0.479 250 S N -1.020 114.680 115.700 0.001 0.000 2.572 250 S HA -0.028 4.442 4.470 0.000 0.000 0.228 250 S C 1.703 176.301 174.600 -0.003 0.000 0.963 250 S CA -0.010 58.189 58.200 -0.002 0.000 0.939 250 S CB 0.202 63.403 63.200 0.000 0.000 0.804 250 S HN 0.254 nan 8.310 nan 0.000 0.480 251 S N 1.970 117.669 115.700 -0.002 0.000 2.399 251 S HA -0.062 4.409 4.470 0.000 0.000 0.231 251 S C 1.623 176.220 174.600 -0.005 0.000 1.022 251 S CA 0.622 58.820 58.200 -0.003 0.000 0.983 251 S CB -0.668 62.532 63.200 -0.001 0.000 0.803 251 S HN 0.358 nan 8.310 nan 0.000 0.480 252 L N 2.138 123.356 121.223 -0.009 0.000 2.017 252 L HA 0.118 4.458 4.340 0.000 0.000 0.208 252 L C 3.021 179.885 176.870 -0.011 0.000 1.073 252 L CA 1.573 56.405 54.840 -0.013 0.000 0.745 252 L CB -1.572 40.474 42.059 -0.022 0.000 0.894 252 L HN 0.451 nan 8.230 nan 0.000 0.432 253 A N -0.946 121.866 122.820 -0.012 0.000 1.873 253 A HA -0.245 4.076 4.320 0.000 0.000 0.215 253 A C 2.437 180.018 177.584 -0.005 0.000 1.186 253 A CA 1.837 53.867 52.037 -0.011 0.000 0.616 253 A CB -0.505 18.487 19.000 -0.013 0.000 0.823 253 A HN 0.367 nan 8.150 nan 0.000 0.442 254 K N -0.672 119.725 120.400 -0.004 0.000 2.032 254 K HA -0.143 4.177 4.320 0.000 0.000 0.209 254 K C 1.966 178.566 176.600 0.000 0.000 1.048 254 K CA 1.522 57.808 56.287 -0.002 0.000 0.927 254 K CB -0.533 31.966 32.500 -0.001 0.000 0.712 254 K HN 0.406 nan 8.250 nan 0.000 0.441 255 G N -0.223 108.577 108.800 0.000 0.000 2.471 255 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 255 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 255 G C 1.239 176.143 174.900 0.005 0.000 1.125 255 G CA 0.713 45.814 45.100 0.002 0.000 0.775 255 G HN 0.413 nan 8.290 nan 0.000 0.548 256 A N -0.338 122.486 122.820 0.007 0.000 2.345 256 A HA 0.509 4.829 4.320 0.000 0.000 0.225 256 A C 1.821 179.412 177.584 0.012 0.000 1.243 256 A CA 1.047 53.093 52.037 0.014 0.000 0.875 256 A CB -0.362 18.649 19.000 0.020 0.000 0.929 256 A HN 1.480 nan 8.150 nan 0.000 0.502 257 G N -0.394 108.409 108.800 0.006 0.000 2.176 257 G HA2 -0.213 3.747 3.960 0.000 0.000 0.252 257 G HA3 -0.213 3.747 3.960 0.000 0.000 0.252 257 G C 0.009 174.909 174.900 -0.000 0.000 1.024 257 G CA 0.362 45.464 45.100 0.004 0.000 0.755 257 G HN 0.465 nan 8.290 nan 0.000 0.507 258 L N 0.191 121.412 121.223 -0.003 0.000 2.395 258 L HA 0.626 4.967 4.340 0.000 0.000 0.269 258 L C 1.340 178.204 176.870 -0.011 0.000 1.133 258 L CA -0.411 54.423 54.840 -0.010 0.000 0.812 258 L CB 1.041 43.090 42.059 -0.016 0.000 1.125 258 L HN 0.354 nan 8.230 nan 0.000 0.452 259 A N 4.234 127.045 122.820 -0.016 0.000 2.540 259 A HA 0.342 4.663 4.320 0.000 0.000 0.239 259 A C -0.165 177.414 177.584 -0.009 0.000 1.061 259 A CA 0.105 52.134 52.037 -0.013 0.000 0.758 259 A CB -0.097 18.893 19.000 -0.017 0.000 0.991 259 A HN 0.613 nan 8.150 nan 0.000 0.502 260 L N 2.102 123.322 121.223 -0.005 0.000 2.334 260 L HA 0.722 5.062 4.340 0.000 0.000 0.270 260 L C 1.004 177.875 176.870 0.001 0.000 1.018 260 L CA -0.495 54.344 54.840 -0.001 0.000 0.811 260 L CB 2.019 44.078 42.059 0.000 0.000 1.271 260 L HN 0.861 nan 8.230 nan 0.000 0.443 261 G N -0.097 108.706 108.800 0.006 0.000 3.217 261 G HA2 0.545 4.506 3.960 0.000 0.000 0.213 261 G HA3 0.545 4.506 3.960 0.000 0.000 0.213 261 G C -0.422 174.484 174.900 0.010 0.000 1.294 261 G CA -0.465 44.640 45.100 0.009 0.000 0.987 261 G HN 0.493 nan 8.290 nan 0.000 0.584 262 V N -1.832 118.090 119.914 0.014 0.000 2.788 262 V HA 0.286 4.407 4.120 0.000 0.000 0.307 262 V C 1.044 177.147 176.094 0.015 0.000 1.069 262 V CA 0.467 62.775 62.300 0.014 0.000 1.173 262 V CB 0.212 32.045 31.823 0.016 0.000 0.925 262 V HN 0.903 nan 8.190 nan 0.000 0.492 263 R N 2.574 123.081 120.500 0.013 0.000 3.863 263 R HA -0.188 4.152 4.340 0.000 0.000 0.313 263 R C 1.232 177.539 176.300 0.012 0.000 1.202 263 R CA 0.850 56.958 56.100 0.013 0.000 0.852 263 R CB -2.068 28.242 30.300 0.016 0.000 1.292 263 R HN 2.251 nan 8.270 nan 0.000 0.519 264 G N -0.444 108.363 108.800 0.010 0.000 2.143 264 G HA2 -0.369 3.591 3.960 0.000 0.000 0.248 264 G HA3 -0.369 3.591 3.960 0.000 0.000 0.248 264 G C 0.346 175.251 174.900 0.009 0.000 0.991 264 G CA 0.514 45.619 45.100 0.008 0.000 0.689 264 G HN 0.685 nan 8.290 nan 0.000 0.522 265 T N -0.997 113.565 114.554 0.012 0.000 2.802 265 T HA 0.549 4.899 4.350 0.000 0.000 0.305 265 T C 0.919 175.625 174.700 0.010 0.000 1.053 265 T CA -0.326 61.782 62.100 0.013 0.000 1.058 265 T CB 1.418 70.299 68.868 0.021 0.000 0.988 265 T HN 0.505 nan 8.240 nan 0.000 0.539 266 I N 1.519 122.094 120.570 0.009 0.000 2.452 266 I HA 0.198 4.368 4.170 0.000 0.000 0.287 266 I C 0.796 176.919 176.117 0.010 0.000 1.079 266 I CA -0.465 60.838 61.300 0.005 0.000 1.387 266 I CB 0.600 38.600 38.000 0.001 0.000 1.404 266 I HN 0.652 nan 8.210 nan 0.000 0.522 267 K N 6.980 127.382 120.400 0.003 0.000 2.249 267 K HA 0.507 4.827 4.320 0.000 0.000 0.280 267 K C -0.759 175.838 176.600 -0.005 0.000 1.033 267 K CA -0.466 55.823 56.287 0.003 0.000 0.946 267 K CB 0.956 33.453 32.500 -0.004 0.000 1.005 267 K HN 0.510 nan 8.250 nan 0.000 0.469 268 V N 1.146 121.062 119.914 0.003 0.000 3.007 268 V HA 0.504 4.624 4.120 0.000 0.000 0.311 268 V C -0.639 175.434 176.094 -0.034 0.000 1.120 268 V CA -1.257 61.037 62.300 -0.009 0.000 0.980 268 V CB 1.577 33.429 31.823 0.050 0.000 1.033 268 V HN 1.007 nan 8.190 nan 0.000 0.429 269 N N 1.333 119.993 118.700 -0.067 0.000 2.374 269 N HA 0.231 4.971 4.740 0.000 0.000 0.284 269 N C 0.516 175.937 175.510 -0.148 0.000 1.280 269 N CA 0.183 53.183 53.050 -0.084 0.000 0.963 269 N CB 0.117 38.556 38.487 -0.080 0.000 1.141 269 N HN 0.727 nan 8.380 nan 0.000 0.565 270 E N -0.900 119.214 120.200 -0.143 0.000 2.418 270 E HA -0.011 4.339 4.350 0.000 0.000 0.197 270 E C 0.339 176.718 176.600 -0.368 0.000 1.026 270 E CA 1.111 57.393 56.400 -0.197 0.000 0.862 270 E CB -0.156 29.486 29.700 -0.096 0.000 0.799 270 E HN 0.590 nan 8.360 nan 0.000 0.518 271 K N -0.326 119.910 120.400 -0.274 0.000 2.440 271 K HA 0.193 4.514 4.320 0.000 0.000 0.206 271 K C -0.611 175.988 176.600 -0.002 0.000 1.025 271 K CA -0.209 55.969 56.287 -0.183 0.000 1.135 271 K CB 0.100 32.630 32.500 0.052 0.000 0.856 271 K HN 0.040 nan 8.250 nan 0.000 0.502 272 F N 0.011 120.019 119.950 0.097 0.000 2.884 272 F HA -0.302 4.225 4.527 0.000 0.000 0.294 272 F C 0.409 176.249 175.800 0.067 0.000 0.723 272 F CA 0.237 58.291 58.000 0.089 0.000 1.294 272 F CB -1.709 37.347 39.000 0.093 0.000 1.551 272 F HN 0.237 nan 8.300 nan 0.000 0.363 273 Q N 1.967 121.756 119.800 -0.017 0.000 2.267 273 Q HA 0.376 4.716 4.340 0.000 0.000 0.255 273 Q C 0.809 176.662 176.000 -0.245 0.000 0.923 273 Q CA 0.298 55.839 55.803 -0.437 0.000 0.925 273 Q CB 1.455 29.903 28.738 -0.482 0.000 1.195 273 Q HN 0.333 nan 8.270 nan 0.000 0.417 274 T N -0.408 113.989 114.554 -0.261 0.000 2.729 274 T HA 0.069 4.420 4.350 0.000 0.000 0.298 274 T C 1.358 175.974 174.700 -0.139 0.000 1.013 274 T CA 0.023 62.038 62.100 -0.142 0.000 0.957 274 T CB 0.546 69.351 68.868 -0.106 0.000 1.130 274 T HN 0.683 nan 8.240 nan 0.000 0.526 275 S N -1.172 114.477 115.700 -0.086 0.000 2.500 275 S HA -0.066 4.405 4.470 0.000 0.000 0.239 275 S C 0.546 175.103 174.600 -0.071 0.000 0.989 275 S CA 0.478 58.636 58.200 -0.070 0.000 0.951 275 S CB -0.580 62.595 63.200 -0.042 0.000 0.759 275 S HN 0.822 nan 8.310 nan 0.000 0.523 276 D N 2.298 122.649 120.400 -0.081 0.000 2.233 276 D HA 0.227 4.867 4.640 0.000 0.000 0.240 276 D C -1.912 174.303 176.300 -0.142 0.000 1.074 276 D CA -2.157 51.807 54.000 -0.058 0.000 0.838 276 D CB 2.073 42.878 40.800 0.007 0.000 1.124 276 D HN 0.023 nan 8.370 nan 0.000 0.475 277 P HA -0.069 nan 4.420 nan 0.000 0.234 277 P C 0.195 177.208 177.300 -0.479 0.000 1.167 277 P CA 0.909 63.806 63.100 -0.339 0.000 0.763 277 P CB 0.168 31.668 31.700 -0.334 0.000 0.835 278 H N -1.451 117.635 119.070 0.027 0.000 2.672 278 H HA 0.366 4.922 4.556 0.000 0.000 0.277 278 H C 0.484 175.912 175.328 0.167 0.000 1.074 278 H CA -0.197 55.953 56.048 0.169 0.000 1.173 278 H CB 0.131 30.035 29.762 0.237 0.000 1.558 278 H HN 0.078 nan 8.280 nan 0.000 0.539 279 I N 1.108 121.701 120.570 0.039 0.000 2.406 279 I HA 0.240 4.411 4.170 0.000 0.000 0.290 279 I C -1.052 174.967 176.117 -0.162 0.000 0.999 279 I CA -0.886 60.406 61.300 -0.014 0.000 1.124 279 I CB 1.245 39.218 38.000 -0.045 0.000 1.289 279 I HN 0.021 nan 8.210 nan 0.000 0.441 280 Y N 4.042 124.323 120.300 -0.030 0.000 2.528 280 Y HA 0.836 5.386 4.550 0.000 0.000 0.335 280 Y C 0.202 176.086 175.900 -0.027 0.000 1.093 280 Y CA -0.910 57.188 58.100 -0.003 0.000 1.134 280 Y CB 2.096 40.563 38.460 0.011 0.000 1.253 280 Y HN 0.568 nan 8.280 nan 0.000 0.478 281 A N 2.527 125.435 122.820 0.145 0.000 2.520 281 A HA 0.881 5.201 4.320 0.000 0.000 0.298 281 A C -1.227 176.369 177.584 0.020 0.000 1.051 281 A CA -0.567 51.498 52.037 0.047 0.000 0.690 281 A CB 1.072 20.084 19.000 0.021 0.000 1.281 281 A HN 0.761 nan 8.150 nan 0.000 0.402 282 I N -1.469 119.047 120.570 -0.089 0.000 3.352 282 I HA 0.960 5.130 4.170 0.000 0.000 0.316 282 I C 0.463 176.490 176.117 -0.150 0.000 1.214 282 I CA -0.466 60.708 61.300 -0.211 0.000 0.934 282 I CB 1.775 39.505 38.000 -0.450 0.000 1.310 282 I HN 2.067 nan 8.210 nan 0.000 0.475 283 G N 1.761 110.458 108.800 -0.171 0.000 2.632 283 G HA2 -0.204 3.756 3.960 0.000 0.000 0.224 283 G HA3 -0.204 3.756 3.960 0.000 0.000 0.224 283 G C -0.113 174.757 174.900 -0.050 0.000 1.341 283 G CA 0.418 45.452 45.100 -0.111 0.000 0.880 283 G HN 0.841 nan 8.290 nan 0.000 0.566 284 D N 0.272 120.653 120.400 -0.032 0.000 2.265 284 D HA 0.037 4.678 4.640 0.000 0.000 0.208 284 D C 2.599 178.900 176.300 0.001 0.000 0.977 284 D CA 2.027 56.025 54.000 -0.005 0.000 0.871 284 D CB -0.528 40.272 40.800 -0.001 0.000 0.925 284 D HN 0.956 nan 8.370 nan 0.000 0.485 285 A N 0.557 123.371 122.820 -0.009 0.000 2.119 285 A HA 0.059 4.380 4.320 0.000 0.000 0.217 285 A C 1.322 178.910 177.584 0.007 0.000 1.153 285 A CA 0.129 52.165 52.037 -0.002 0.000 0.692 285 A CB -0.574 18.419 19.000 -0.011 0.000 0.799 285 A HN 0.406 nan 8.150 nan 0.000 0.458 286 I N -3.286 117.292 120.570 0.013 0.000 2.676 286 I HA 0.509 4.679 4.170 0.000 0.000 0.309 286 I C -0.011 176.135 176.117 0.048 0.000 0.990 286 I CA -0.885 60.434 61.300 0.032 0.000 1.168 286 I CB 1.184 39.215 38.000 0.051 0.000 1.343 286 I HN 0.117 nan 8.210 nan 0.000 0.482 287 E N 4.005 124.236 120.200 0.051 0.000 2.338 287 E HA 0.444 4.794 4.350 0.000 0.000 0.272 287 E C -0.922 175.734 176.600 0.093 0.000 1.029 287 E CA -0.709 55.727 56.400 0.060 0.000 0.872 287 E CB 1.393 31.119 29.700 0.042 0.000 1.015 287 E HN 0.633 nan 8.360 nan 0.000 0.417 288 V N 0.833 120.818 119.914 0.118 0.000 3.074 288 V HA 0.571 4.692 4.120 0.000 0.000 0.314 288 V C -0.765 175.413 176.094 0.139 0.000 1.117 288 V CA -1.143 61.268 62.300 0.185 0.000 1.014 288 V CB 1.767 33.766 31.823 0.292 0.000 1.057 288 V HN 0.597 nan 8.190 nan 0.000 0.438 289 K N 2.440 122.927 120.400 0.144 0.000 2.172 289 K HA 0.303 4.623 4.320 0.000 0.000 0.276 289 K C -0.324 176.331 176.600 0.092 0.000 1.013 289 K CA -0.416 55.921 56.287 0.083 0.000 0.913 289 K CB 0.882 33.407 32.500 0.043 0.000 1.055 289 K HN 1.025 nan 8.250 nan 0.000 0.461 290 D N 2.943 123.385 120.400 0.069 0.000 2.414 290 D HA -0.102 4.538 4.640 0.000 0.000 0.242 290 D C 0.651 177.001 176.300 0.083 0.000 1.129 290 D CA -0.087 53.964 54.000 0.085 0.000 0.885 290 D CB 0.657 41.495 40.800 0.063 0.000 1.198 290 D HN 0.486 nan 8.370 nan 0.000 0.437 291 F N 2.933 122.870 119.950 -0.022 0.000 2.161 291 F HA -0.209 4.319 4.527 0.000 0.000 0.300 291 F C 1.862 177.654 175.800 -0.012 0.000 1.089 291 F CA 1.216 59.191 58.000 -0.042 0.000 1.282 291 F CB 0.049 39.009 39.000 -0.068 0.000 1.010 291 F HN 0.251 nan 8.300 nan 0.000 0.485 292 V N -0.441 119.543 119.914 0.116 0.000 2.323 292 V HA -0.218 3.902 4.120 0.000 0.000 0.244 292 V C 2.278 178.378 176.094 0.011 0.000 1.041 292 V CA 2.292 64.650 62.300 0.095 0.000 1.025 292 V CB -0.841 31.102 31.823 0.201 0.000 0.656 292 V HN 0.591 nan 8.190 nan 0.000 0.451 293 T N -4.085 110.474 114.554 0.009 0.000 3.010 293 T HA 0.193 4.543 4.350 0.000 0.000 0.257 293 T C 0.589 175.267 174.700 -0.037 0.000 1.020 293 T CA 0.441 62.538 62.100 -0.005 0.000 0.938 293 T CB 0.105 68.971 68.868 -0.004 0.000 1.049 293 T HN 0.515 nan 8.240 nan 0.000 0.522 294 E N 0.925 121.093 120.200 -0.054 0.000 2.637 294 E HA -0.132 4.218 4.350 0.000 0.000 0.265 294 E C -0.847 175.741 176.600 -0.019 0.000 1.073 294 E CA 0.556 56.925 56.400 -0.051 0.000 0.778 294 E CB -2.139 27.515 29.700 -0.078 0.000 1.362 294 E HN 0.553 nan 8.360 nan 0.000 0.413 295 T N 1.098 115.649 114.554 -0.006 0.000 2.856 295 T HA 0.243 4.593 4.350 0.000 0.000 0.292 295 T C 0.183 174.893 174.700 0.016 0.000 0.980 295 T CA -0.585 61.516 62.100 0.001 0.000 1.091 295 T CB 0.959 69.826 68.868 -0.002 0.000 0.936 295 T HN 0.050 nan 8.240 nan 0.000 0.503 296 E N 1.967 122.176 120.200 0.016 0.000 2.417 296 E HA 0.349 4.699 4.350 0.000 0.000 0.261 296 E C 0.372 176.989 176.600 0.029 0.000 1.000 296 E CA 0.388 56.803 56.400 0.026 0.000 0.919 296 E CB 0.511 30.222 29.700 0.018 0.000 0.955 296 E HN 0.557 nan 8.360 nan 0.000 0.455 300 P HA 0.416 nan 4.420 nan 0.000 0.252 300 P C -0.892 176.422 177.300 0.024 0.000 1.727 300 P CA 0.132 63.246 63.100 0.024 0.000 1.134 300 P CB 0.311 32.021 31.700 0.017 0.000 1.876 301 L N 1.037 122.287 121.223 0.045 0.000 2.350 301 L HA 0.601 4.941 4.340 0.000 0.000 0.260 301 L C 1.444 178.358 176.870 0.073 0.000 1.015 301 L CA -0.974 53.902 54.840 0.060 0.000 0.821 301 L CB 1.816 43.920 42.059 0.076 0.000 1.370 301 L HN -0.002 nan 8.230 nan 0.000 0.416 302 A N 0.851 123.715 122.820 0.073 0.000 1.897 302 A HA -0.151 4.170 4.320 0.000 0.000 0.215 302 A C 1.761 179.383 177.584 0.063 0.000 1.181 302 A CA 1.042 53.102 52.037 0.038 0.000 0.620 302 A CB -0.648 18.366 19.000 0.024 0.000 0.821 302 A HN 0.960 nan 8.150 nan 0.000 0.443 303 W N 1.377 122.670 121.300 -0.012 0.000 2.317 303 W HA -0.159 4.501 4.660 0.000 0.000 0.318 303 W C -1.013 175.516 176.519 0.015 0.000 1.227 303 W CA 2.774 60.118 57.345 -0.002 0.000 1.269 303 W CB -1.056 28.405 29.460 0.003 0.000 1.155 303 W HN 0.259 nan 8.180 nan 0.000 0.484 304 P HA -0.249 nan 4.420 nan 0.000 0.215 304 P C 1.544 178.803 177.300 -0.067 0.000 1.157 304 P CA 3.254 66.519 63.100 0.275 0.000 0.874 304 P CB -0.623 31.286 31.700 0.347 0.000 0.790 305 A N -0.473 122.298 122.820 -0.082 0.000 1.908 305 A HA -0.247 4.073 4.320 0.000 0.000 0.218 305 A C 2.236 179.665 177.584 -0.259 0.000 1.181 305 A CA 1.858 53.791 52.037 -0.173 0.000 0.627 305 A CB -1.509 17.415 19.000 -0.125 0.000 0.818 305 A HN 0.169 nan 8.150 nan 0.000 0.445 306 N N -0.848 117.688 118.700 -0.273 0.000 2.120 306 N HA -0.178 4.562 4.740 0.000 0.000 0.188 306 N C 2.028 177.286 175.510 -0.419 0.000 1.024 306 N CA 1.581 54.435 53.050 -0.325 0.000 0.852 306 N CB -0.193 38.107 38.487 -0.311 0.000 1.003 306 N HN 0.455 nan 8.380 nan 0.000 0.424 307 R N 1.796 121.945 120.500 -0.585 0.000 2.066 307 R HA -0.046 4.294 4.340 0.000 0.000 0.232 307 R C 2.100 178.190 176.300 -0.349 0.000 1.131 307 R CA 1.489 57.238 56.100 -0.585 0.000 0.955 307 R CB -0.435 29.274 30.300 -0.985 0.000 0.851 307 R HN 0.287 nan 8.270 nan 0.000 0.432 308 Q N -0.917 118.642 119.800 -0.402 0.000 2.096 308 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 308 Q C 2.069 177.658 176.000 -0.685 0.000 0.982 308 Q CA 1.584 56.979 55.803 -0.680 0.000 0.850 308 Q CB -0.379 27.825 28.738 -0.890 0.000 0.901 308 Q HN 0.584 nan 8.270 nan 0.000 0.422 309 G N 1.113 109.625 108.800 -0.479 0.000 2.421 309 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 309 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 309 G C 0.997 175.722 174.900 -0.291 0.000 1.171 309 G CA 0.097 44.974 45.100 -0.371 0.000 0.775 309 G HN 0.047 nan 8.290 nan 0.000 0.543 313 A N 0.122 122.860 122.820 -0.136 0.000 1.933 313 A HA -0.152 4.168 4.320 0.000 0.000 0.218 313 A C 1.693 179.241 177.584 -0.060 0.000 1.175 313 A CA 2.158 54.131 52.037 -0.106 0.000 0.628 313 A CB -0.679 18.252 19.000 -0.115 0.000 0.814 313 A HN 0.590 nan 8.150 nan 0.000 0.444 314 D N -0.061 120.310 120.400 -0.048 0.000 2.144 314 D HA -0.092 4.548 4.640 0.000 0.000 0.200 314 D C 1.798 178.096 176.300 -0.005 0.000 0.978 314 D CA 0.994 54.981 54.000 -0.021 0.000 0.833 314 D CB -0.347 40.446 40.800 -0.013 0.000 0.961 314 D HN 0.525 nan 8.370 nan 0.000 0.470 315 I N 0.579 121.145 120.570 -0.006 0.000 2.226 315 I HA -0.240 3.930 4.170 0.000 0.000 0.245 315 I C 2.301 178.364 176.117 -0.089 0.000 1.100 315 I CA 0.873 62.166 61.300 -0.011 0.000 1.374 315 I CB -0.068 37.954 38.000 0.036 0.000 1.057 315 I HN -0.036 nan 8.210 nan 0.000 0.413 316 I N -0.754 119.712 120.570 -0.172 0.000 2.233 316 I HA -0.251 3.919 4.170 0.000 0.000 0.243 316 I C 1.432 177.322 176.117 -0.379 0.000 1.093 316 I CA 1.637 62.758 61.300 -0.299 0.000 1.380 316 I CB -0.172 37.629 38.000 -0.332 0.000 1.067 316 I HN 0.245 nan 8.210 nan 0.000 0.413 317 H N -0.881 118.167 119.070 -0.037 0.000 3.052 317 H HA 0.293 4.849 4.556 0.000 0.000 0.257 317 H C 0.771 176.102 175.328 0.006 0.000 1.193 317 H CA -0.117 55.925 56.048 -0.009 0.000 1.072 317 H CB 0.642 30.391 29.762 -0.021 0.000 1.685 317 H HN 0.230 nan 8.280 nan 0.000 0.630 318 G N -0.997 107.855 108.800 0.087 0.000 2.782 318 G HA2 0.138 4.098 3.960 0.000 0.000 0.201 318 G HA3 0.138 4.098 3.960 0.000 0.000 0.201 318 G C -0.153 174.865 174.900 0.196 0.000 1.374 318 G CA -0.229 44.895 45.100 0.041 0.000 1.039 318 G HN 0.138 nan 8.290 nan 0.000 0.576 319 H N -0.899 118.187 119.070 0.027 0.000 3.589 319 H HA 0.335 4.892 4.556 0.000 0.000 0.123 319 H C 0.768 176.109 175.328 0.022 0.000 1.577 319 H CA 0.343 56.406 56.048 0.024 0.000 1.565 319 H CB -0.742 29.034 29.762 0.023 0.000 0.742 319 H HN 0.400 nan 8.280 nan 0.000 0.706 320 T N 2.714 117.378 114.554 0.183 0.000 2.751 320 T HA 0.004 4.354 4.350 0.000 0.000 0.290 320 T C -0.665 174.085 174.700 0.083 0.000 0.919 320 T CA -0.707 61.450 62.100 0.095 0.000 1.136 320 T CB -0.824 68.085 68.868 0.069 0.000 0.875 320 T HN 0.201 nan 8.240 nan 0.000 0.532 321 D N 4.389 124.828 120.400 0.066 0.000 2.581 321 D HA 0.018 4.658 4.640 0.000 0.000 0.238 321 D C 0.518 176.855 176.300 0.062 0.000 1.145 321 D CA 0.475 54.512 54.000 0.061 0.000 0.866 321 D CB 0.505 41.334 40.800 0.048 0.000 1.151 321 D HN 0.681 nan 8.370 nan 0.000 0.500 322 S N 1.927 117.672 115.700 0.075 0.000 2.554 322 S HA 0.484 4.954 4.470 0.000 0.000 0.278 322 S C -0.158 174.496 174.600 0.090 0.000 1.242 322 S CA -1.027 57.223 58.200 0.082 0.000 1.051 322 S CB 1.376 64.634 63.200 0.096 0.000 0.986 322 S HN 0.189 nan 8.310 nan 0.000 0.502 323 L N 2.332 123.599 121.223 0.073 0.000 2.334 323 L HA 0.418 4.758 4.340 0.000 0.000 0.275 323 L C -0.369 176.565 176.870 0.106 0.000 1.036 323 L CA -0.879 53.989 54.840 0.046 0.000 0.807 323 L CB 0.601 42.666 42.059 0.010 0.000 1.231 323 L HN 0.809 nan 8.230 nan 0.000 0.438 324 Y N 3.089 123.336 120.300 -0.087 0.000 2.537 324 Y HA 0.080 4.630 4.550 0.000 0.000 0.339 324 Y C 1.223 177.150 175.900 0.045 0.000 1.066 324 Y CA -0.258 57.850 58.100 0.012 0.000 1.357 324 Y CB 0.493 38.904 38.460 -0.083 0.000 1.175 324 Y HN 0.598 nan 8.280 nan 0.000 0.525 325 K N 4.616 124.905 120.400 -0.185 0.000 2.469 325 K HA 0.453 4.773 4.320 0.000 0.000 0.201 325 K C 0.583 177.118 176.600 -0.108 0.000 1.028 325 K CA 0.449 56.692 56.287 -0.074 0.000 1.170 325 K CB -0.284 32.278 32.500 0.103 0.000 0.874 325 K HN 0.849 nan 8.250 nan 0.000 0.507 326 G N 0.736 109.265 108.800 -0.452 0.000 2.603 326 G HA2 -0.187 3.774 3.960 0.000 0.000 0.686 326 G HA3 -0.187 3.774 3.960 0.000 0.000 0.686 326 G C -1.006 173.772 174.900 -0.203 0.000 1.286 326 G CA -0.910 44.080 45.100 -0.183 0.000 0.871 326 G HN 0.084 nan 8.290 nan 0.000 0.568 327 T N 1.136 115.767 114.554 0.128 0.000 2.767 327 T HA 0.491 4.841 4.350 0.000 0.000 0.288 327 T C 1.740 176.509 174.700 0.115 0.000 0.963 327 T CA -0.194 62.011 62.100 0.176 0.000 1.019 327 T CB 1.661 70.686 68.868 0.262 0.000 0.923 327 T HN 0.600 nan 8.240 nan 0.000 0.468 328 L N 2.618 123.852 121.223 0.017 0.000 2.131 328 L HA 0.171 4.511 4.340 0.000 0.000 0.206 328 L C 1.670 178.531 176.870 -0.014 0.000 1.087 328 L CA 1.248 56.075 54.840 -0.023 0.000 0.767 328 L CB -0.322 41.605 42.059 -0.219 0.000 0.917 328 L HN 1.051 nan 8.230 nan 0.000 0.441 329 G N 0.276 109.058 108.800 -0.030 0.000 2.164 329 G HA2 -0.211 3.749 3.960 0.000 0.000 0.212 329 G HA3 -0.211 3.749 3.960 0.000 0.000 0.212 329 G C 0.129 174.980 174.900 -0.081 0.000 1.031 329 G CA 0.214 45.292 45.100 -0.037 0.000 0.730 329 G HN 0.291 nan 8.290 nan 0.000 0.501 330 T N 1.509 115.992 114.554 -0.118 0.000 2.799 330 T HA 0.540 4.890 4.350 0.000 0.000 0.296 330 T C 0.654 175.301 174.700 -0.087 0.000 0.947 330 T CA 0.780 62.803 62.100 -0.127 0.000 1.141 330 T CB 1.224 69.963 68.868 -0.215 0.000 0.891 330 T HN 1.471 nan 8.240 nan 0.000 0.533 331 S N 1.894 117.561 115.700 -0.055 0.000 2.651 331 S HA 0.857 5.327 4.470 0.000 0.000 0.279 331 S C -1.031 173.669 174.600 0.166 0.000 1.148 331 S CA -0.911 57.283 58.200 -0.009 0.000 0.837 331 S CB 2.157 65.236 63.200 -0.201 0.000 1.138 331 S HN 0.702 nan 8.310 nan 0.000 0.478 332 V N -0.406 119.688 119.914 0.300 0.000 3.000 332 V HA 0.851 4.971 4.120 0.000 0.000 0.300 332 V C -1.399 174.885 176.094 0.316 0.000 1.251 332 V CA 0.133 62.616 62.300 0.305 0.000 0.972 332 V CB 1.634 33.532 31.823 0.125 0.000 1.065 332 V HN 1.889 nan 8.190 nan 0.000 0.431 333 A N 4.959 127.836 122.820 0.095 0.000 2.475 333 A HA 0.781 5.101 4.320 0.000 0.000 0.301 333 A C -0.982 176.566 177.584 -0.061 0.000 1.059 333 A CA -0.786 51.245 52.037 -0.011 0.000 0.710 333 A CB 1.887 20.745 19.000 -0.238 0.000 1.288 333 A HN 0.928 nan 8.150 nan 0.000 0.408 334 K N 1.372 121.774 120.400 0.002 0.000 2.276 334 K HA 0.516 4.836 4.320 0.000 0.000 0.283 334 K C -1.293 175.268 176.600 -0.066 0.000 1.044 334 K CA -0.115 56.164 56.287 -0.013 0.000 0.944 334 K CB 0.656 33.176 32.500 0.032 0.000 1.012 334 K HN 0.407 nan 8.250 nan 0.000 0.472 335 V N 7.520 127.399 119.914 -0.058 0.000 2.327 335 V HA 0.207 4.327 4.120 0.000 0.000 0.272 335 V C -0.139 176.044 176.094 0.148 0.000 1.019 335 V CA -0.636 61.642 62.300 -0.038 0.000 0.814 335 V CB -0.716 31.123 31.823 0.028 0.000 1.040 335 V HN 1.014 nan 8.190 nan 0.000 0.440 336 F N 1.116 121.051 119.950 -0.024 0.000 2.640 336 F HA -0.371 4.156 4.527 0.000 0.000 0.227 336 F C 1.698 177.526 175.800 0.047 0.000 1.481 336 F CA 2.134 60.065 58.000 -0.114 0.000 1.964 336 F CB -0.957 37.697 39.000 -0.577 0.000 0.564 336 F HN 0.474 nan 8.300 nan 0.000 0.224 337 D N 0.509 121.214 120.400 0.508 0.000 2.355 337 D HA 0.162 4.802 4.640 0.000 0.000 0.218 337 D C 0.426 176.736 176.300 0.016 0.000 1.004 337 D CA 0.608 54.763 54.000 0.257 0.000 0.880 337 D CB -0.036 40.968 40.800 0.341 0.000 0.911 337 D HN -0.086 nan 8.370 nan 0.000 0.528 338 L N 0.599 121.777 121.223 -0.075 0.000 2.343 338 L HA 0.282 4.622 4.340 0.000 0.000 0.275 338 L C 0.406 177.233 176.870 -0.073 0.000 1.056 338 L CA -0.110 54.633 54.840 -0.161 0.000 0.804 338 L CB 1.760 43.674 42.059 -0.241 0.000 1.203 338 L HN -0.302 nan 8.230 nan 0.000 0.440 339 T N 2.311 116.817 114.554 -0.080 0.000 2.824 339 T HA 0.671 5.022 4.350 0.000 0.000 0.280 339 T C -0.693 173.956 174.700 -0.085 0.000 0.995 339 T CA -0.417 61.644 62.100 -0.065 0.000 1.009 339 T CB 1.365 70.208 68.868 -0.043 0.000 0.955 339 T HN 0.246 nan 8.240 nan 0.000 0.452 340 V N 2.300 122.154 119.914 -0.099 0.000 2.483 340 V HA 0.841 4.962 4.120 0.000 0.000 0.297 340 V C -0.190 175.897 176.094 -0.013 0.000 1.027 340 V CA -0.816 61.419 62.300 -0.109 0.000 0.855 340 V CB 1.354 33.039 31.823 -0.230 0.000 0.995 340 V HN 1.103 nan 8.190 nan 0.000 0.424 341 A N 3.149 125.998 122.820 0.047 0.000 2.454 341 A HA 0.964 5.285 4.320 0.000 0.000 0.302 341 A C -0.526 177.131 177.584 0.122 0.000 1.079 341 A CA -0.633 51.479 52.037 0.124 0.000 0.731 341 A CB 2.423 21.456 19.000 0.054 0.000 1.299 341 A HN 0.704 nan 8.150 nan 0.000 0.413 342 T N -0.379 114.252 114.554 0.129 0.000 2.883 342 T HA 0.781 5.131 4.350 0.000 0.000 0.301 342 T C -1.118 173.583 174.700 0.000 0.000 1.158 342 T CA 0.013 62.154 62.100 0.068 0.000 1.007 342 T CB 1.875 70.802 68.868 0.098 0.000 1.186 342 T HN 1.264 nan 8.240 nan 0.000 0.499 343 T N 1.011 115.555 114.554 -0.017 0.000 2.942 343 T HA 0.619 4.969 4.350 0.000 0.000 0.327 343 T C 0.222 174.911 174.700 -0.018 0.000 1.360 343 T CA 1.093 63.167 62.100 -0.043 0.000 1.055 343 T CB 0.652 69.476 68.868 -0.073 0.000 1.261 343 T HN 1.644 nan 8.240 nan 0.000 0.485 344 G N 2.494 111.289 108.800 -0.009 0.000 2.552 344 G HA2 -0.114 3.846 3.960 0.000 0.000 0.265 344 G HA3 -0.114 3.846 3.960 0.000 0.000 0.265 344 G C -1.246 173.668 174.900 0.024 0.000 1.234 344 G CA 0.109 45.231 45.100 0.036 0.000 0.944 344 G HN 0.890 nan 8.290 nan 0.000 0.568 345 L N 1.723 122.967 121.223 0.035 0.000 2.334 345 L HA 0.613 4.953 4.340 0.000 0.000 0.272 345 L C 0.640 177.486 176.870 -0.039 0.000 1.020 345 L CA -0.457 54.378 54.840 -0.008 0.000 0.812 345 L CB 1.689 43.730 42.059 -0.030 0.000 1.264 345 L HN 1.046 nan 8.230 nan 0.000 0.439 346 N N -0.573 118.091 118.700 -0.060 0.000 2.502 346 N HA 0.242 4.982 4.740 0.000 0.000 0.280 346 N C 0.386 175.791 175.510 -0.176 0.000 1.223 346 N CA -0.625 52.377 53.050 -0.079 0.000 0.966 346 N CB 0.406 38.885 38.487 -0.013 0.000 1.203 346 N HN 0.555 nan 8.380 nan 0.000 0.565 347 E N -0.107 119.975 120.200 -0.196 0.000 2.085 347 E HA -0.209 4.141 4.350 0.000 0.000 0.194 347 E C 1.124 177.657 176.600 -0.113 0.000 0.994 347 E CA 1.388 57.610 56.400 -0.297 0.000 0.801 347 E CB -0.109 29.548 29.700 -0.072 0.000 0.743 347 E HN 0.559 nan 8.360 nan 0.000 0.453 348 K N 0.418 120.799 120.400 -0.031 0.000 2.032 348 K HA -0.158 4.163 4.320 0.000 0.000 0.209 348 K C 2.164 178.753 176.600 -0.018 0.000 1.048 348 K CA 1.300 57.587 56.287 0.000 0.000 0.927 348 K CB -0.176 32.339 32.500 0.025 0.000 0.712 348 K HN 0.131 nan 8.250 nan 0.000 0.441 349 I N 0.999 121.543 120.570 -0.042 0.000 2.202 349 I HA -0.259 3.912 4.170 0.000 0.000 0.242 349 I C 2.202 178.277 176.117 -0.071 0.000 1.091 349 I CA 1.060 62.332 61.300 -0.047 0.000 1.368 349 I CB -0.254 37.717 38.000 -0.048 0.000 1.058 349 I HN 0.076 nan 8.210 nan 0.000 0.410 350 L N 0.634 121.778 121.223 -0.131 0.000 2.042 350 L HA -0.266 4.074 4.340 0.000 0.000 0.210 350 L C 2.634 179.509 176.870 0.009 0.000 1.076 350 L CA 1.593 56.346 54.840 -0.145 0.000 0.749 350 L CB -0.581 41.269 42.059 -0.350 0.000 0.893 350 L HN 0.204 nan 8.230 nan 0.000 0.432 351 K N 0.184 120.630 120.400 0.077 0.000 2.057 351 K HA -0.243 4.077 4.320 0.000 0.000 0.207 351 K C 2.353 178.968 176.600 0.025 0.000 1.049 351 K CA 1.424 57.769 56.287 0.096 0.000 0.931 351 K CB -0.065 32.493 32.500 0.096 0.000 0.714 351 K HN 0.117 nan 8.250 nan 0.000 0.440 352 R N 0.639 121.141 120.500 0.004 0.000 2.096 352 R HA -0.098 4.242 4.340 0.000 0.000 0.235 352 R C 1.886 178.179 176.300 -0.012 0.000 1.127 352 R CA 1.348 57.445 56.100 -0.006 0.000 0.968 352 R CB -0.149 30.146 30.300 -0.008 0.000 0.861 352 R HN 0.227 nan 8.270 nan 0.000 0.440 353 L N 0.540 121.750 121.223 -0.023 0.000 2.599 353 L HA 0.050 4.390 4.340 0.000 0.000 0.230 353 L C 0.445 177.298 176.870 -0.027 0.000 1.141 353 L CA 0.092 54.913 54.840 -0.031 0.000 0.877 353 L CB -0.349 41.678 42.059 -0.052 0.000 1.009 353 L HN 0.329 nan 8.230 nan 0.000 0.447 354 N N 0.639 119.330 118.700 -0.015 0.000 2.747 354 N HA -0.216 4.524 4.740 0.000 0.000 0.249 354 N C -0.356 175.141 175.510 -0.021 0.000 1.107 354 N CA 0.458 53.499 53.050 -0.014 0.000 0.707 354 N CB -1.316 37.161 38.487 -0.017 0.000 1.054 354 N HN 0.310 nan 8.380 nan 0.000 0.555 355 I N 1.334 121.887 120.570 -0.028 0.000 2.342 355 I HA 0.280 4.450 4.170 0.000 0.000 0.291 355 I C -1.641 174.477 176.117 0.001 0.000 1.010 355 I CA -1.735 59.531 61.300 -0.057 0.000 1.308 355 I CB 1.063 38.938 38.000 -0.209 0.000 1.400 355 I HN 0.016 nan 8.210 nan 0.000 0.488 356 P HA 0.163 nan 4.420 nan 0.000 0.276 356 P C -1.547 175.798 177.300 0.076 0.000 1.235 356 P CA 0.160 63.230 63.100 -0.051 0.000 0.772 356 P CB 0.441 32.124 31.700 -0.029 0.000 0.871 357 Y N -0.546 119.753 120.300 -0.002 0.000 2.655 357 Y HA 0.758 5.308 4.550 0.000 0.000 0.336 357 Y C -0.640 175.177 175.900 -0.138 0.000 1.154 357 Y CA -1.252 56.862 58.100 0.024 0.000 1.055 357 Y CB 1.161 39.652 38.460 0.052 0.000 1.295 357 Y HN 0.140 nan 8.280 nan 0.000 0.465 358 E N 0.972 121.062 120.200 -0.184 0.000 2.320 358 E HA 0.654 5.004 4.350 0.000 0.000 0.264 358 E C -1.174 175.192 176.600 -0.389 0.000 0.923 358 E CA -0.937 55.238 56.400 -0.374 0.000 0.796 358 E CB 2.800 32.118 29.700 -0.637 0.000 1.262 358 E HN 0.807 nan 8.360 nan 0.000 0.428 359 V N -2.190 117.665 119.914 -0.098 0.000 3.078 359 V HA 0.823 4.943 4.120 0.000 0.000 0.311 359 V C -0.903 175.327 176.094 0.227 0.000 1.138 359 V CA -0.793 61.557 62.300 0.084 0.000 1.007 359 V CB 2.061 33.979 31.823 0.159 0.000 1.045 359 V HN 0.374 nan 8.190 nan 0.000 0.432 360 V N 2.263 122.315 119.914 0.231 0.000 2.841 360 V HA 0.712 4.833 4.120 0.000 0.000 0.310 360 V C -1.493 174.604 176.094 0.005 0.000 1.090 360 V CA -0.302 62.128 62.300 0.217 0.000 0.930 360 V CB 2.384 34.363 31.823 0.259 0.000 1.014 360 V HN 1.168 nan 8.190 nan 0.000 0.425 361 H N 3.992 123.152 119.070 0.149 0.000 2.638 361 H HA 0.658 5.215 4.556 0.000 0.000 0.317 361 H C -0.654 174.716 175.328 0.070 0.000 1.006 361 H CA -0.431 55.678 56.048 0.102 0.000 1.222 361 H CB 1.747 31.578 29.762 0.116 0.000 1.419 361 H HN 0.422 nan 8.280 nan 0.000 0.489 362 V N 3.863 123.841 119.914 0.107 0.000 2.350 362 V HA 0.203 4.323 4.120 0.000 0.000 0.285 362 V C -0.139 175.974 176.094 0.031 0.000 1.014 362 V CA -0.807 61.532 62.300 0.065 0.000 0.831 362 V CB 1.482 33.324 31.823 0.032 0.000 1.000 362 V HN 0.735 nan 8.190 nan 0.000 0.433 363 Q N 3.578 123.399 119.800 0.035 0.000 2.296 363 Q HA 0.725 5.065 4.340 0.000 0.000 0.257 363 Q C -0.466 175.536 176.000 0.004 0.000 0.942 363 Q CA -0.260 55.545 55.803 0.004 0.000 0.939 363 Q CB 1.436 30.182 28.738 0.013 0.000 1.198 363 Q HN 0.920 nan 8.270 nan 0.000 0.429 364 A N 4.301 127.111 122.820 -0.016 0.000 2.515 364 A HA 0.566 4.886 4.320 0.000 0.000 0.296 364 A C -1.127 176.433 177.584 -0.040 0.000 1.094 364 A CA -0.987 51.039 52.037 -0.018 0.000 0.718 364 A CB 1.414 20.405 19.000 -0.015 0.000 1.307 364 A HN 0.824 nan 8.150 nan 0.000 0.408 365 N N 0.761 119.432 118.700 -0.049 0.000 2.525 365 N HA 0.169 4.909 4.740 0.000 0.000 0.271 365 N C 1.559 177.009 175.510 -0.100 0.000 1.194 365 N CA 0.609 53.604 53.050 -0.091 0.000 0.964 365 N CB 1.407 39.826 38.487 -0.112 0.000 1.126 365 N HN 0.732 nan 8.380 nan 0.000 0.452 366 S N 0.237 115.849 115.700 -0.146 0.000 2.400 366 S HA -0.123 4.347 4.470 0.000 0.000 0.232 366 S C 0.679 175.262 174.600 -0.029 0.000 1.025 366 S CA 0.938 59.079 58.200 -0.097 0.000 0.993 366 S CB -0.540 62.592 63.200 -0.114 0.000 0.808 366 S HN 0.834 nan 8.310 nan 0.000 0.478 367 H N -1.482 117.573 119.070 -0.024 0.000 2.960 367 H HA 0.685 5.241 4.556 0.000 0.000 0.323 367 H C -0.591 174.690 175.328 -0.079 0.000 1.326 367 H CA -0.937 55.087 56.048 -0.041 0.000 1.124 367 H CB 0.991 30.709 29.762 -0.074 0.000 1.853 367 H HN 0.158 nan 8.280 nan 0.000 0.536 368 A N 0.209 123.099 122.820 0.118 0.000 2.565 368 A HA 0.193 4.513 4.320 0.000 0.000 0.237 368 A C 1.519 179.028 177.584 -0.125 0.000 1.053 368 A CA 0.631 52.595 52.037 -0.123 0.000 0.755 368 A CB -0.485 18.235 19.000 -0.467 0.000 0.980 368 A HN 0.881 nan 8.150 nan 0.000 0.506 369 G N 0.974 109.730 108.800 -0.073 0.000 2.471 369 G HA2 -0.121 3.839 3.960 0.000 0.000 0.219 369 G HA3 -0.121 3.839 3.960 0.000 0.000 0.219 369 G C 1.035 175.973 174.900 0.063 0.000 1.125 369 G CA 1.336 46.437 45.100 0.003 0.000 0.775 369 G HN 1.072 nan 8.290 nan 0.000 0.548 370 Y N -1.373 119.025 120.300 0.164 0.000 2.571 370 Y HA 0.317 4.867 4.550 0.000 0.000 0.294 370 Y C 0.765 176.768 175.900 0.172 0.000 1.141 370 Y CA -1.353 56.831 58.100 0.140 0.000 1.308 370 Y CB -0.648 37.886 38.460 0.125 0.000 1.002 370 Y HN 0.131 nan 8.280 nan 0.000 0.551 371 Y N 3.011 123.227 120.300 -0.141 0.000 2.361 371 Y HA 0.525 5.075 4.550 0.000 0.000 0.332 371 Y C -2.407 173.542 175.900 0.082 0.000 1.101 371 Y CA -3.517 54.552 58.100 -0.052 0.000 1.137 371 Y CB 1.097 39.395 38.460 -0.269 0.000 1.207 371 Y HN -0.147 nan 8.280 nan 0.000 0.463 372 P HA -0.039 nan 4.420 nan 0.000 0.266 372 P C -0.755 176.613 177.300 0.113 0.000 1.193 372 P CA 0.720 63.727 63.100 -0.156 0.000 0.770 372 P CB 0.361 31.863 31.700 -0.330 0.000 0.836 373 N N -1.969 116.777 118.700 0.077 0.000 2.776 373 N HA -0.183 4.557 4.740 0.000 0.000 0.250 373 N C -0.216 175.308 175.510 0.023 0.000 1.112 373 N CA 0.898 53.999 53.050 0.084 0.000 0.733 373 N CB -1.450 37.099 38.487 0.103 0.000 1.097 373 N HN 0.599 nan 8.380 nan 0.000 0.558 374 A N 0.544 123.287 122.820 -0.129 0.000 2.440 374 A HA 0.468 4.788 4.320 0.000 0.000 0.251 374 A C 0.733 178.175 177.584 -0.235 0.000 1.089 374 A CA 0.704 52.428 52.037 -0.522 0.000 0.779 374 A CB 0.807 19.558 19.000 -0.415 0.000 1.022 374 A HN 0.217 nan 8.150 nan 0.000 0.492 375 T N 2.971 117.388 114.554 -0.229 0.000 2.900 375 T HA 0.647 4.997 4.350 0.000 0.000 0.295 375 T C -3.020 171.617 174.700 -0.105 0.000 1.044 375 T CA -1.726 60.304 62.100 -0.116 0.000 0.995 375 T CB 1.401 70.224 68.868 -0.076 0.000 1.072 375 T HN 0.372 nan 8.240 nan 0.000 0.473 376 P HA 0.307 nan 4.420 nan 0.000 0.271 376 P C -1.229 176.025 177.300 -0.077 0.000 1.216 376 P CA -0.312 62.750 63.100 -0.063 0.000 0.776 376 P CB 0.562 32.239 31.700 -0.038 0.000 0.881 377 V N 4.723 124.592 119.914 -0.075 0.000 2.378 377 V HA 0.268 4.389 4.120 0.000 0.000 0.288 377 V C -0.154 175.887 176.094 -0.088 0.000 1.016 377 V CA -0.641 61.610 62.300 -0.081 0.000 0.840 377 V CB 1.423 33.208 31.823 -0.062 0.000 0.994 377 V HN 0.357 nan 8.190 nan 0.000 0.431 378 L N 7.508 128.652 121.223 -0.131 0.000 2.272 378 L HA 0.653 4.993 4.340 0.000 0.000 0.289 378 L C -0.552 176.253 176.870 -0.108 0.000 1.032 378 L CA 0.336 55.090 54.840 -0.142 0.000 0.810 378 L CB 0.839 42.722 42.059 -0.294 0.000 1.205 378 L HN 0.535 nan 8.230 nan 0.000 0.422 379 I N 5.181 125.714 120.570 -0.062 0.000 2.406 379 I HA 0.407 4.577 4.170 0.000 0.000 0.290 379 I C -0.330 175.753 176.117 -0.057 0.000 0.999 379 I CA -0.711 60.556 61.300 -0.055 0.000 1.124 379 I CB 1.606 39.578 38.000 -0.047 0.000 1.289 379 I HN 0.553 nan 8.210 nan 0.000 0.441 380 K N 6.592 126.939 120.400 -0.087 0.000 2.240 380 K HA 0.548 4.868 4.320 0.000 0.000 0.271 380 K C -1.621 174.927 176.600 -0.087 0.000 1.018 380 K CA -0.669 55.506 56.287 -0.187 0.000 0.874 380 K CB 1.454 33.816 32.500 -0.231 0.000 1.098 380 K HN 0.422 nan 8.250 nan 0.000 0.458 381 L N 6.596 127.799 121.223 -0.034 0.000 2.333 381 L HA 0.523 4.863 4.340 0.000 0.000 0.280 381 L C -1.236 175.778 176.870 0.239 0.000 1.004 381 L CA -0.498 54.392 54.840 0.082 0.000 0.820 381 L CB 1.351 43.447 42.059 0.060 0.000 1.247 381 L HN 0.595 nan 8.230 nan 0.000 0.416 382 I N 6.015 126.718 120.570 0.221 0.000 2.433 382 I HA 0.589 4.759 4.170 0.000 0.000 0.292 382 I C -0.835 175.484 176.117 0.337 0.000 1.001 382 I CA -0.618 60.806 61.300 0.207 0.000 1.119 382 I CB 1.381 39.407 38.000 0.043 0.000 1.289 382 I HN 0.638 nan 8.210 nan 0.000 0.438 383 F N 3.273 123.325 119.950 0.170 0.000 2.741 383 F HA 0.464 4.991 4.527 0.000 0.000 0.313 383 F C -1.182 174.655 175.800 0.061 0.000 1.153 383 F CA -1.122 56.864 58.000 -0.023 0.000 0.931 383 F CB 1.188 40.156 39.000 -0.053 0.000 1.335 383 F HN 0.303 nan 8.300 nan 0.000 0.460 384 N N 1.928 120.626 118.700 -0.004 0.000 2.434 384 N HA 0.126 4.866 4.740 0.000 0.000 0.272 384 N C 0.383 176.017 175.510 0.207 0.000 1.040 384 N CA -0.180 52.925 53.050 0.091 0.000 0.956 384 N CB 1.820 40.298 38.487 -0.014 0.000 1.108 384 N HN 0.949 nan 8.380 nan 0.000 0.481 385 K N 2.863 123.348 120.400 0.142 0.000 2.211 385 K HA -0.116 4.204 4.320 0.000 0.000 0.203 385 K C 0.194 176.876 176.600 0.137 0.000 1.050 385 K CA 1.301 57.693 56.287 0.176 0.000 0.945 385 K CB 0.343 32.890 32.500 0.078 0.000 0.732 385 K HN 0.547 nan 8.250 nan 0.000 0.451 386 D N -0.463 119.993 120.400 0.094 0.000 2.214 386 D HA -0.088 4.552 4.640 0.000 0.000 0.217 386 D C 1.989 178.321 176.300 0.052 0.000 0.973 386 D CA 1.602 55.639 54.000 0.062 0.000 0.880 386 D CB -0.208 40.621 40.800 0.048 0.000 1.031 386 D HN 0.256 nan 8.370 nan 0.000 0.468 387 S N -0.767 114.961 115.700 0.046 0.000 2.458 387 S HA 0.220 4.690 4.470 0.000 0.000 0.223 387 S C 1.840 176.446 174.600 0.010 0.000 1.019 387 S CA 0.990 59.202 58.200 0.020 0.000 0.937 387 S CB 0.407 63.610 63.200 0.005 0.000 0.788 387 S HN 0.347 nan 8.310 nan 0.000 0.511 388 G N 1.683 110.507 108.800 0.039 0.000 2.162 388 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 388 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 388 G C -0.003 174.871 174.900 -0.044 0.000 0.976 388 G CA 0.383 45.496 45.100 0.023 0.000 0.655 388 G HN 0.816 nan 8.290 nan 0.000 0.533 389 K N 0.568 120.908 120.400 -0.099 0.000 2.524 389 K HA 0.255 4.576 4.320 0.000 0.000 0.279 389 K C 0.642 177.074 176.600 -0.280 0.000 0.993 389 K CA -0.103 56.067 56.287 -0.195 0.000 1.030 389 K CB 0.011 32.349 32.500 -0.269 0.000 0.891 389 K HN 0.324 nan 8.250 nan 0.000 0.488 390 I N 5.806 126.275 120.570 -0.169 0.000 2.352 390 I HA 0.017 4.188 4.170 0.000 0.000 0.290 390 I C 0.182 176.246 176.117 -0.089 0.000 1.036 390 I CA -0.495 60.748 61.300 -0.094 0.000 1.336 390 I CB 0.579 38.563 38.000 -0.027 0.000 1.407 390 I HN 0.702 nan 8.210 nan 0.000 0.497 391 Y N 4.559 124.916 120.300 0.094 0.000 2.448 391 Y HA 0.338 4.889 4.550 0.000 0.000 0.289 391 Y C 1.394 177.306 175.900 0.019 0.000 1.114 391 Y CA -0.080 58.047 58.100 0.046 0.000 1.235 391 Y CB 0.119 38.585 38.460 0.011 0.000 1.045 391 Y HN 0.653 nan 8.280 nan 0.000 0.554 392 G N -1.357 107.534 108.800 0.152 0.000 2.338 392 G HA2 0.607 4.567 3.960 0.000 0.000 0.295 392 G HA3 0.607 4.567 3.960 0.000 0.000 0.295 392 G C -1.960 172.968 174.900 0.046 0.000 1.461 392 G CA -0.226 44.919 45.100 0.074 0.000 0.817 392 G HN 0.264 nan 8.290 nan 0.000 0.556 393 A N -0.390 122.439 122.820 0.015 0.000 2.594 393 A HA 0.905 5.225 4.320 0.000 0.000 0.295 393 A C -0.964 176.618 177.584 -0.004 0.000 1.071 393 A CA -0.522 51.515 52.037 -0.001 0.000 0.685 393 A CB 1.910 20.901 19.000 -0.014 0.000 1.285 393 A HN 0.798 nan 8.150 nan 0.000 0.405 394 Q N -0.235 119.558 119.800 -0.011 0.000 2.389 394 Q HA 0.765 5.105 4.340 0.000 0.000 0.277 394 Q C -0.994 174.990 176.000 -0.027 0.000 1.082 394 Q CA -0.660 55.143 55.803 -0.000 0.000 0.810 394 Q CB 2.722 31.470 28.738 0.017 0.000 1.374 394 Q HN 0.778 nan 8.270 nan 0.000 0.422 395 T N 1.260 115.796 114.554 -0.030 0.000 2.923 395 T HA 0.753 5.103 4.350 0.000 0.000 0.311 395 T C -2.102 172.551 174.700 -0.079 0.000 1.183 395 T CA -0.553 61.510 62.100 -0.062 0.000 1.020 395 T CB 0.912 69.749 68.868 -0.052 0.000 1.165 395 T HN 0.484 nan 8.240 nan 0.000 0.482 396 L N 1.388 122.535 121.223 -0.127 0.000 2.479 396 L HA 1.112 5.452 4.340 0.000 0.000 0.255 396 L C -0.067 176.710 176.870 -0.155 0.000 1.026 396 L CA -0.471 54.283 54.840 -0.143 0.000 0.842 396 L CB 1.501 43.455 42.059 -0.175 0.000 1.444 396 L HN 1.125 nan 8.230 nan 0.000 0.409 397 G N 0.288 109.006 108.800 -0.136 0.000 2.359 397 G HA2 0.176 4.136 3.960 0.000 0.000 0.293 397 G HA3 0.176 4.136 3.960 0.000 0.000 0.293 397 G C -0.468 174.370 174.900 -0.103 0.000 1.300 397 G CA -0.383 44.643 45.100 -0.122 0.000 0.888 397 G HN 0.686 nan 8.290 nan 0.000 0.541 398 R N -0.507 119.944 120.500 -0.082 0.000 2.210 398 R HA 0.295 4.635 4.340 0.000 0.000 0.203 398 R C -0.116 176.165 176.300 -0.032 0.000 1.010 398 R CA 1.182 57.247 56.100 -0.059 0.000 1.008 398 R CB 0.274 30.550 30.300 -0.039 0.000 0.923 398 R HN 0.530 nan 8.270 nan 0.000 0.469 399 D N -2.674 117.706 120.400 -0.032 0.000 2.706 399 D HA 0.272 4.913 4.640 0.000 0.000 0.225 399 D C -0.182 176.112 176.300 -0.011 0.000 1.241 399 D CA 0.481 54.475 54.000 -0.010 0.000 0.784 399 D CB 1.479 42.283 40.800 0.007 0.000 1.521 399 D HN 0.059 nan 8.370 nan 0.000 0.461 400 G N 0.762 109.566 108.800 0.008 0.000 2.148 400 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 400 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 400 G C 0.961 175.857 174.900 -0.007 0.000 0.981 400 G CA 0.516 45.625 45.100 0.014 0.000 0.670 400 G HN 0.553 nan 8.290 nan 0.000 0.528 401 V N 1.352 121.255 119.914 -0.018 0.000 2.446 401 V HA -0.033 4.087 4.120 0.000 0.000 0.244 401 V C 2.749 178.830 176.094 -0.022 0.000 1.039 401 V CA 2.352 64.634 62.300 -0.029 0.000 1.045 401 V CB -0.220 31.578 31.823 -0.042 0.000 0.681 401 V HN 0.639 nan 8.190 nan 0.000 0.459 402 D N 1.032 121.424 120.400 -0.013 0.000 2.144 402 D HA -0.273 4.367 4.640 0.000 0.000 0.199 402 D C 1.952 178.241 176.300 -0.018 0.000 0.984 402 D CA 1.584 55.577 54.000 -0.011 0.000 0.834 402 D CB -0.352 40.446 40.800 -0.004 0.000 0.955 402 D HN 0.436 nan 8.370 nan 0.000 0.465 403 K N 0.108 120.502 120.400 -0.010 0.000 2.026 403 K HA -0.136 4.184 4.320 0.000 0.000 0.208 403 K C 0.906 177.491 176.600 -0.025 0.000 1.048 403 K CA 0.672 56.953 56.287 -0.012 0.000 0.929 403 K CB 0.179 32.684 32.500 0.008 0.000 0.713 403 K HN -0.096 nan 8.250 nan 0.000 0.439 407 V N 1.754 121.624 119.914 -0.074 0.000 2.295 407 V HA -0.161 3.959 4.120 0.000 0.000 0.246 407 V C 2.456 178.498 176.094 -0.087 0.000 1.049 407 V CA 1.570 63.826 62.300 -0.074 0.000 1.024 407 V CB -0.398 31.389 31.823 -0.060 0.000 0.648 407 V HN 0.211 nan 8.190 nan 0.000 0.447 408 I N 0.389 120.908 120.570 -0.085 0.000 2.179 408 I HA -0.217 3.953 4.170 0.000 0.000 0.242 408 I C 2.642 178.696 176.117 -0.106 0.000 1.088 408 I CA 1.505 62.752 61.300 -0.087 0.000 1.357 408 I CB -0.586 37.370 38.000 -0.073 0.000 1.051 408 I HN 0.270 nan 8.210 nan 0.000 0.409 409 A N 0.193 122.937 122.820 -0.127 0.000 1.933 409 A HA -0.195 4.125 4.320 0.000 0.000 0.218 409 A C 2.375 179.831 177.584 -0.214 0.000 1.175 409 A CA 2.358 54.287 52.037 -0.179 0.000 0.628 409 A CB -1.063 17.811 19.000 -0.210 0.000 0.814 409 A HN 0.390 nan 8.150 nan 0.000 0.444 410 T N 0.354 114.803 114.554 -0.176 0.000 2.708 410 T HA -0.055 4.295 4.350 0.000 0.000 0.266 410 T C 2.260 176.878 174.700 -0.138 0.000 1.037 410 T CA 1.700 63.704 62.100 -0.159 0.000 1.146 410 T CB -0.504 68.295 68.868 -0.115 0.000 0.865 410 T HN 0.612 nan 8.240 nan 0.000 0.435 411 A N 1.165 123.917 122.820 -0.113 0.000 1.883 411 A HA -0.070 4.250 4.320 0.000 0.000 0.217 411 A C 2.294 179.828 177.584 -0.083 0.000 1.186 411 A CA 1.424 53.407 52.037 -0.091 0.000 0.624 411 A CB -0.855 18.093 19.000 -0.087 0.000 0.822 411 A HN 0.541 nan 8.150 nan 0.000 0.444 412 I N -0.667 119.843 120.570 -0.101 0.000 2.142 412 I HA -0.274 3.897 4.170 0.000 0.000 0.240 412 I C 2.455 178.513 176.117 -0.099 0.000 1.078 412 I CA 1.676 62.937 61.300 -0.064 0.000 1.343 412 I CB -0.323 37.638 38.000 -0.065 0.000 1.046 412 I HN 0.251 nan 8.210 nan 0.000 0.405 413 K N 0.749 120.949 120.400 -0.334 0.000 2.283 413 K HA -0.055 4.265 4.320 0.000 0.000 0.202 413 K C 1.768 178.278 176.600 -0.150 0.000 1.048 413 K CA 1.188 57.144 56.287 -0.551 0.000 0.948 413 K CB -0.080 32.045 32.500 -0.624 0.000 0.742 413 K HN 0.318 nan 8.250 nan 0.000 0.458 414 A N 0.905 123.676 122.820 -0.083 0.000 2.302 414 A HA 0.035 4.355 4.320 0.000 0.000 0.219 414 A C -0.038 177.561 177.584 0.025 0.000 1.243 414 A CA 0.103 52.129 52.037 -0.019 0.000 0.856 414 A CB -0.494 18.482 19.000 -0.040 0.000 0.893 414 A HN 0.523 nan 8.150 nan 0.000 0.491 415 N N -1.249 117.493 118.700 0.071 0.000 2.741 415 N HA -0.146 4.594 4.740 0.000 0.000 0.250 415 N C -0.392 175.129 175.510 0.019 0.000 1.115 415 N CA 0.492 53.588 53.050 0.078 0.000 0.724 415 N CB -1.460 37.074 38.487 0.079 0.000 1.090 415 N HN 0.551 nan 8.380 nan 0.000 0.558 416 L N 0.242 121.460 121.223 -0.007 0.000 2.464 416 L HA 0.325 4.666 4.340 0.000 0.000 0.264 416 L C 1.509 178.353 176.870 -0.043 0.000 1.199 416 L CA 0.010 54.830 54.840 -0.034 0.000 0.818 416 L CB 0.487 42.514 42.059 -0.053 0.000 1.102 416 L HN 0.204 nan 8.230 nan 0.000 0.473 417 T N -2.662 111.856 114.554 -0.061 0.000 2.937 417 T HA 0.294 4.644 4.350 0.000 0.000 0.283 417 T C 1.123 175.752 174.700 -0.119 0.000 1.012 417 T CA -0.288 61.764 62.100 -0.079 0.000 0.997 417 T CB 1.544 70.372 68.868 -0.067 0.000 1.136 417 T HN 0.426 nan 8.240 nan 0.000 0.551 418 V N -0.108 119.708 119.914 -0.163 0.000 2.568 418 V HA -0.050 4.070 4.120 0.000 0.000 0.253 418 V C 2.195 178.158 176.094 -0.218 0.000 1.072 418 V CA 1.374 63.526 62.300 -0.246 0.000 1.084 418 V CB -1.469 30.081 31.823 -0.454 0.000 0.676 418 V HN 0.795 nan 8.190 nan 0.000 0.469 419 L N 0.170 121.299 121.223 -0.158 0.000 2.275 419 L HA -0.036 4.305 4.340 0.000 0.000 0.215 419 L C 2.314 179.105 176.870 -0.132 0.000 1.119 419 L CA 1.427 56.192 54.840 -0.125 0.000 0.790 419 L CB -0.641 41.377 42.059 -0.069 0.000 0.919 419 L HN 0.344 nan 8.230 nan 0.000 0.443 420 D N -0.164 120.160 120.400 -0.127 0.000 2.271 420 D HA -0.025 4.615 4.640 0.000 0.000 0.206 420 D C 2.403 178.610 176.300 -0.155 0.000 0.967 420 D CA 0.632 54.561 54.000 -0.118 0.000 0.867 420 D CB 0.134 40.882 40.800 -0.087 0.000 0.960 420 D HN 0.273 nan 8.370 nan 0.000 0.509 421 L N 1.072 122.185 121.223 -0.183 0.000 2.043 421 L HA -0.159 4.181 4.340 0.000 0.000 0.212 421 L C -0.534 176.170 176.870 -0.277 0.000 1.075 421 L CA 1.403 56.122 54.840 -0.202 0.000 0.752 421 L CB -1.755 40.183 42.059 -0.201 0.000 0.891 421 L HN 0.030 nan 8.230 nan 0.000 0.432 422 P HA -0.143 nan 4.420 nan 0.000 0.225 422 P C 0.655 177.746 177.300 -0.350 0.000 1.148 422 P CA 1.299 63.988 63.100 -0.684 0.000 0.779 422 P CB 0.005 30.991 31.700 -1.189 0.000 0.780 423 D N -1.556 118.715 120.400 -0.217 0.000 2.363 423 D HA 0.079 4.720 4.640 0.000 0.000 0.214 423 D C 0.052 176.303 176.300 -0.082 0.000 1.093 423 D CA -0.005 53.926 54.000 -0.114 0.000 0.837 423 D CB -0.365 40.384 40.800 -0.085 0.000 0.948 423 D HN 0.043 nan 8.370 nan 0.000 0.507 424 L N 1.809 122.974 121.223 -0.098 0.000 2.325 424 L HA 0.218 4.558 4.340 0.000 0.000 0.284 424 L C 0.514 177.356 176.870 -0.046 0.000 1.089 424 L CA -0.173 54.626 54.840 -0.069 0.000 0.836 424 L CB 0.799 42.811 42.059 -0.079 0.000 1.184 424 L HN 0.057 nan 8.230 nan 0.000 0.444 425 E N 5.346 125.530 120.200 -0.027 0.000 1.996 425 E HA 0.340 4.690 4.350 0.000 0.000 0.280 425 E C -0.773 175.826 176.600 -0.002 0.000 1.092 425 E CA -0.374 56.022 56.400 -0.006 0.000 0.862 425 E CB 0.521 30.222 29.700 0.002 0.000 1.066 425 E HN 0.506 nan 8.360 nan 0.000 0.396 426 L N 1.998 123.225 121.223 0.007 0.000 2.492 426 L HA 0.416 4.756 4.340 0.000 0.000 0.263 426 L C 0.250 177.145 176.870 0.042 0.000 1.062 426 L CA -1.220 53.626 54.840 0.011 0.000 0.817 426 L CB 1.475 43.536 42.059 0.002 0.000 1.441 426 L HN 0.327 nan 8.230 nan 0.000 0.493 427 S N -0.037 115.682 115.700 0.032 0.000 2.422 427 S HA 0.241 4.711 4.470 0.000 0.000 0.283 427 S C -0.903 173.784 174.600 0.145 0.000 1.163 427 S CA -0.190 58.029 58.200 0.032 0.000 1.054 427 S CB -0.257 62.903 63.200 -0.067 0.000 0.967 427 S HN 0.414 nan 8.310 nan 0.000 0.499 428 Y N 2.832 123.138 120.300 0.011 0.000 2.345 428 Y HA 0.591 5.141 4.550 0.000 0.000 0.331 428 Y C -0.293 175.645 175.900 0.063 0.000 0.959 428 Y CA -0.713 57.417 58.100 0.049 0.000 1.204 428 Y CB 0.277 38.767 38.460 0.049 0.000 1.135 428 Y HN 0.750 nan 8.280 nan 0.000 0.477 429 A N 6.412 129.165 122.820 -0.112 0.000 2.527 429 A HA 0.592 4.912 4.320 0.000 0.000 0.293 429 A C -2.486 174.932 177.584 -0.276 0.000 1.117 429 A CA -1.966 49.848 52.037 -0.371 0.000 0.723 429 A CB 1.423 20.369 19.000 -0.092 0.000 1.313 429 A HN 0.538 nan 8.150 nan 0.000 0.411 430 P HA -0.127 nan 4.420 nan 0.000 0.216 430 P C -1.566 175.159 177.300 -0.959 0.000 1.154 430 P CA 1.998 64.833 63.100 -0.443 0.000 0.865 430 P CB -0.717 30.800 31.700 -0.304 0.000 0.789 431 P HA -0.097 nan 4.420 nan 0.000 0.226 431 P C 0.675 177.328 177.300 -1.080 0.000 1.153 431 P CA 1.374 63.510 63.100 -1.608 0.000 0.777 431 P CB -0.336 30.405 31.700 -1.598 0.000 0.794 432 Y N -2.657 117.506 120.300 -0.228 0.000 2.589 432 Y HA 0.365 4.915 4.550 0.000 0.000 0.271 432 Y C 1.484 177.439 175.900 0.091 0.000 1.107 432 Y CA 0.171 58.255 58.100 -0.026 0.000 1.273 432 Y CB 0.239 38.678 38.460 -0.034 0.000 1.266 432 Y HN -0.149 nan 8.280 nan 0.000 0.504 433 S N -1.862 114.017 115.700 0.299 0.000 2.815 433 S HA 0.688 5.159 4.470 0.000 0.000 0.296 433 S C -1.123 173.589 174.600 0.186 0.000 1.224 433 S CA -0.520 57.820 58.200 0.233 0.000 0.938 433 S CB 0.763 64.084 63.200 0.202 0.000 1.285 433 S HN -0.064 nan 8.310 nan 0.000 0.549 434 S N 0.196 115.800 115.700 -0.159 0.000 2.677 434 S HA 0.728 5.198 4.470 0.000 0.000 0.304 434 S C 1.149 175.058 174.600 -1.152 0.000 1.108 434 S CA -0.070 57.791 58.200 -0.566 0.000 0.944 434 S CB 1.340 64.406 63.200 -0.222 0.000 1.127 434 S HN 1.042 nan 8.310 nan 0.000 0.511 435 A N 0.929 123.037 122.820 -1.186 0.000 1.948 435 A HA -0.072 4.248 4.320 0.000 0.000 0.220 435 A C 0.481 177.897 177.584 -0.281 0.000 1.177 435 A CA 1.483 53.114 52.037 -0.678 0.000 0.636 435 A CB -0.339 18.526 19.000 -0.225 0.000 0.815 435 A HN 0.642 nan 8.150 nan 0.000 0.449 436 K N 0.712 120.994 120.400 -0.196 0.000 2.425 436 K HA 0.333 4.653 4.320 0.000 0.000 0.259 436 K C -1.414 175.143 176.600 -0.071 0.000 0.978 436 K CA -0.517 55.738 56.287 -0.054 0.000 0.883 436 K CB 1.540 34.075 32.500 0.058 0.000 1.110 436 K HN 0.331 nan 8.250 nan 0.000 0.436 437 D N 2.999 123.363 120.400 -0.061 0.000 2.400 437 D HA 0.003 4.643 4.640 0.000 0.000 0.238 437 D C -1.448 174.836 176.300 -0.027 0.000 1.157 437 D CA -1.434 52.539 54.000 -0.046 0.000 0.889 437 D CB 0.918 41.700 40.800 -0.030 0.000 1.199 437 D HN 0.170 nan 8.370 nan 0.000 0.436 438 P HA -0.231 nan 4.420 nan 0.000 0.218 438 P C 1.204 178.485 177.300 -0.031 0.000 1.152 438 P CA 0.807 63.893 63.100 -0.023 0.000 0.857 438 P CB 0.146 31.829 31.700 -0.028 0.000 0.787 439 V N -1.150 118.739 119.914 -0.042 0.000 2.307 439 V HA -0.203 3.917 4.120 0.000 0.000 0.245 439 V C 1.184 177.222 176.094 -0.093 0.000 1.045 439 V CA 1.350 63.611 62.300 -0.065 0.000 1.024 439 V CB -1.368 30.415 31.823 -0.067 0.000 0.651 439 V HN 0.209 nan 8.190 nan 0.000 0.449 443 G N -0.245 108.454 108.800 -0.169 0.000 2.421 443 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 443 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 443 G C 1.136 175.891 174.900 -0.241 0.000 1.171 443 G CA 1.837 46.781 45.100 -0.259 0.000 0.775 443 G HN 0.567 nan 8.290 nan 0.000 0.543 444 Y N 1.360 121.578 120.300 -0.138 0.000 2.128 444 Y HA -0.027 4.523 4.550 0.000 0.000 0.284 444 Y C 3.197 178.985 175.900 -0.186 0.000 1.154 444 Y CA 0.907 58.922 58.100 -0.142 0.000 1.149 444 Y CB -0.707 37.677 38.460 -0.126 0.000 0.976 444 Y HN 0.264 nan 8.280 nan 0.000 0.505 445 A N -0.119 122.680 122.820 -0.035 0.000 1.908 445 A HA -0.150 4.170 4.320 0.000 0.000 0.218 445 A C 2.444 179.967 177.584 -0.102 0.000 1.181 445 A CA 2.019 53.981 52.037 -0.126 0.000 0.627 445 A CB -1.241 17.713 19.000 -0.077 0.000 0.818 445 A HN 0.412 nan 8.150 nan 0.000 0.445 446 A N -0.898 121.804 122.820 -0.198 0.000 1.929 446 A HA 0.008 4.329 4.320 0.000 0.000 0.216 446 A C 2.406 179.783 177.584 -0.345 0.000 1.176 446 A CA 1.835 53.587 52.037 -0.475 0.000 0.628 446 A CB -0.709 17.703 19.000 -0.979 0.000 0.816 446 A HN 0.434 nan 8.150 nan 0.000 0.444 447 S N 0.673 116.249 115.700 -0.208 0.000 2.383 447 S HA -0.127 4.343 4.470 0.000 0.000 0.227 447 S C 1.836 176.484 174.600 0.081 0.000 1.026 447 S CA 1.079 59.236 58.200 -0.072 0.000 0.981 447 S CB -0.402 62.770 63.200 -0.046 0.000 0.818 447 S HN 0.632 nan 8.310 nan 0.000 0.472 448 N N 1.430 120.186 118.700 0.093 0.000 2.223 448 N HA 0.019 4.759 4.740 0.000 0.000 0.185 448 N C 1.595 177.247 175.510 0.236 0.000 1.016 448 N CA 0.907 54.093 53.050 0.228 0.000 0.863 448 N CB -0.294 38.246 38.487 0.087 0.000 0.983 448 N HN 0.406 nan 8.380 nan 0.000 0.429 449 I N 0.299 120.974 120.570 0.175 0.000 2.193 449 I HA -0.192 3.978 4.170 0.000 0.000 0.240 449 I C 2.183 178.419 176.117 0.198 0.000 1.084 449 I CA 0.607 62.039 61.300 0.221 0.000 1.365 449 I CB -0.295 37.912 38.000 0.344 0.000 1.064 449 I HN -0.138 nan 8.210 nan 0.000 0.410 450 V N 0.722 120.753 119.914 0.195 0.000 2.324 450 V HA -0.324 3.797 4.120 0.000 0.000 0.250 450 V C 1.539 177.683 176.094 0.082 0.000 1.060 450 V CA 2.029 64.417 62.300 0.147 0.000 1.042 450 V CB -0.594 31.283 31.823 0.091 0.000 0.650 450 V HN 0.422 nan 8.190 nan 0.000 0.450 451 D N -0.638 119.815 120.400 0.089 0.000 2.340 451 D HA 0.209 4.850 4.640 0.000 0.000 0.220 451 D C 1.676 177.849 176.300 -0.213 0.000 1.039 451 D CA 0.988 54.987 54.000 -0.001 0.000 0.866 451 D CB 0.391 41.280 40.800 0.149 0.000 0.913 451 D HN 0.532 nan 8.370 nan 0.000 0.523 452 G N 0.593 109.345 108.800 -0.081 0.000 2.143 452 G HA2 -0.343 3.617 3.960 0.000 0.000 0.248 452 G HA3 -0.343 3.617 3.960 0.000 0.000 0.248 452 G C 0.758 175.569 174.900 -0.149 0.000 0.991 452 G CA 0.067 45.095 45.100 -0.119 0.000 0.689 452 G HN 0.311 nan 8.290 nan 0.000 0.522 453 F N -0.637 119.377 119.950 0.106 0.000 2.456 453 F HA 0.465 4.992 4.527 0.000 0.000 0.298 453 F C 1.525 177.430 175.800 0.174 0.000 1.104 453 F CA 1.185 59.266 58.000 0.135 0.000 1.435 453 F CB 0.414 39.517 39.000 0.170 0.000 1.078 453 F HN 0.248 nan 8.300 nan 0.000 0.546 454 V N -0.761 119.351 119.914 0.330 0.000 3.012 454 V HA 0.419 4.539 4.120 0.000 0.000 0.307 454 V C -1.681 174.524 176.094 0.184 0.000 1.166 454 V CA -0.766 61.700 62.300 0.277 0.000 0.974 454 V CB 2.262 34.328 31.823 0.406 0.000 1.040 454 V HN -0.147 nan 8.190 nan 0.000 0.428 455 D N 2.191 122.676 120.400 0.142 0.000 2.342 455 D HA 0.815 5.455 4.640 0.000 0.000 0.243 455 D C -0.549 175.824 176.300 0.121 0.000 1.019 455 D CA 0.238 54.303 54.000 0.110 0.000 0.864 455 D CB 2.427 43.267 40.800 0.066 0.000 1.315 455 D HN 0.912 nan 8.370 nan 0.000 0.468 456 T N -1.169 113.459 114.554 0.123 0.000 2.883 456 T HA 0.718 5.068 4.350 0.000 0.000 0.296 456 T C -0.385 174.390 174.700 0.127 0.000 1.117 456 T CA -0.728 61.456 62.100 0.141 0.000 1.006 456 T CB 1.041 70.004 68.868 0.158 0.000 1.191 456 T HN 0.332 nan 8.240 nan 0.000 0.508 457 V N -1.013 118.980 119.914 0.132 0.000 3.074 457 V HA 0.782 4.902 4.120 0.000 0.000 0.314 457 V C -0.910 175.186 176.094 0.003 0.000 1.117 457 V CA -1.132 61.202 62.300 0.057 0.000 1.014 457 V CB 1.861 33.726 31.823 0.069 0.000 1.057 457 V HN 0.981 nan 8.190 nan 0.000 0.438 458 Q N 1.478 121.171 119.800 -0.179 0.000 2.193 458 Q HA 0.277 4.617 4.340 0.000 0.000 0.246 458 Q C 1.130 176.960 176.000 -0.283 0.000 0.959 458 Q CA -0.322 55.305 55.803 -0.294 0.000 0.904 458 Q CB 1.403 29.660 28.738 -0.802 0.000 1.238 458 Q HN 1.088 nan 8.270 nan 0.000 0.469 459 W N 1.998 123.246 121.300 -0.086 0.000 2.308 459 W HA -0.265 4.395 4.660 0.000 0.000 0.301 459 W C 1.021 177.583 176.519 0.072 0.000 1.220 459 W CA 2.046 59.431 57.345 0.067 0.000 1.240 459 W CB -0.935 28.543 29.460 0.030 0.000 1.142 459 W HN 0.872 nan 8.180 nan 0.000 0.521 460 H N -0.826 117.677 119.070 -0.945 0.000 2.547 460 H HA 0.271 4.827 4.556 0.000 0.000 0.266 460 H C 1.412 176.508 175.328 -0.386 0.000 0.988 460 H CA 1.188 56.695 56.048 -0.902 0.000 1.147 460 H CB -0.655 28.181 29.762 -1.545 0.000 1.365 460 H HN 0.282 nan 8.280 nan 0.000 0.589 461 E N -0.222 119.726 120.200 -0.420 0.000 2.290 461 E HA 0.067 4.417 4.350 0.000 0.000 0.197 461 E C 1.385 177.893 176.600 -0.153 0.000 0.948 461 E CA 0.256 56.520 56.400 -0.227 0.000 0.895 461 E CB 0.207 29.743 29.700 -0.273 0.000 0.865 461 E HN 0.307 nan 8.360 nan 0.000 0.486 462 I N 2.240 122.740 120.570 -0.116 0.000 2.286 462 I HA -0.257 3.913 4.170 0.000 0.000 0.248 462 I C 1.437 177.482 176.117 -0.119 0.000 1.115 462 I CA 1.597 62.813 61.300 -0.140 0.000 1.392 462 I CB -0.083 37.856 38.000 -0.102 0.000 1.065 462 I HN 0.000 nan 8.210 nan 0.000 0.418 463 D N 0.144 120.538 120.400 -0.011 0.000 2.097 463 D HA -0.238 4.402 4.640 0.000 0.000 0.195 463 D C 2.253 178.528 176.300 -0.043 0.000 0.989 463 D CA 1.304 55.304 54.000 0.000 0.000 0.827 463 D CB -0.351 40.505 40.800 0.093 0.000 0.966 463 D HN 0.386 nan 8.370 nan 0.000 0.456 464 R N 0.748 121.220 120.500 -0.047 0.000 2.091 464 R HA -0.114 4.226 4.340 0.000 0.000 0.238 464 R C 2.527 178.772 176.300 -0.091 0.000 1.136 464 R CA 0.911 56.977 56.100 -0.056 0.000 0.959 464 R CB -0.333 29.937 30.300 -0.050 0.000 0.856 464 R HN 0.136 nan 8.270 nan 0.000 0.437 465 I N 0.319 120.794 120.570 -0.158 0.000 2.163 465 I HA -0.297 3.873 4.170 0.000 0.000 0.243 465 I C 2.300 178.295 176.117 -0.204 0.000 1.085 465 I CA 1.279 62.430 61.300 -0.248 0.000 1.347 465 I CB -0.240 37.442 38.000 -0.529 0.000 1.044 465 I HN 0.066 nan 8.210 nan 0.000 0.408 466 V N 0.633 120.434 119.914 -0.188 0.000 2.343 466 V HA -0.277 3.843 4.120 0.000 0.000 0.247 466 V C 2.302 178.360 176.094 -0.061 0.000 1.051 466 V CA 1.895 64.124 62.300 -0.119 0.000 1.036 466 V CB -0.688 31.065 31.823 -0.118 0.000 0.654 466 V HN 0.446 nan 8.190 nan 0.000 0.451 467 E N 0.292 120.461 120.200 -0.052 0.000 2.209 467 E HA -0.150 4.200 4.350 0.000 0.000 0.196 467 E C 0.837 177.427 176.600 -0.017 0.000 0.993 467 E CA 0.924 57.308 56.400 -0.027 0.000 0.819 467 E CB -0.108 29.579 29.700 -0.021 0.000 0.745 467 E HN 0.593 nan 8.360 nan 0.000 0.477 468 N N -0.526 118.160 118.700 -0.024 0.000 2.538 468 N HA 0.109 4.849 4.740 0.000 0.000 0.291 468 N C 0.276 175.795 175.510 0.016 0.000 1.323 468 N CA 0.556 53.602 53.050 -0.006 0.000 0.934 468 N CB 1.563 40.043 38.487 -0.012 0.000 1.255 468 N HN 0.225 nan 8.380 nan 0.000 0.509 469 G N -0.314 108.505 108.800 0.030 0.000 2.176 469 G HA2 -0.219 3.742 3.960 0.000 0.000 0.232 469 G HA3 -0.219 3.742 3.960 0.000 0.000 0.232 469 G C 0.491 175.465 174.900 0.124 0.000 0.986 469 G CA -0.234 44.909 45.100 0.071 0.000 0.643 469 G HN 0.541 nan 8.290 nan 0.000 0.522 470 G N -0.336 108.524 108.800 0.100 0.000 2.406 470 G HA2 0.448 4.408 3.960 0.000 0.000 0.251 470 G HA3 0.448 4.408 3.960 0.000 0.000 0.251 470 G C -0.494 174.549 174.900 0.240 0.000 1.271 470 G CA -0.176 45.050 45.100 0.210 0.000 0.859 470 G HN 0.671 nan 8.290 nan 0.000 0.540 471 Y N 3.016 123.448 120.300 0.221 0.000 2.385 471 Y HA 0.455 5.005 4.550 0.000 0.000 0.341 471 Y C -0.354 175.637 175.900 0.150 0.000 0.965 471 Y CA -1.069 57.108 58.100 0.129 0.000 1.180 471 Y CB 1.331 39.843 38.460 0.086 0.000 1.139 471 Y HN 0.426 nan 8.280 nan 0.000 0.502 472 L N 8.052 129.160 121.223 -0.192 0.000 2.265 472 L HA 0.538 4.878 4.340 0.000 0.000 0.289 472 L C -1.242 175.502 176.870 -0.211 0.000 1.033 472 L CA -0.253 54.525 54.840 -0.103 0.000 0.814 472 L CB 0.384 42.381 42.059 -0.104 0.000 1.203 472 L HN 0.555 nan 8.230 nan 0.000 0.423 473 I N 4.647 125.179 120.570 -0.064 0.000 2.339 473 I HA 0.268 4.438 4.170 0.000 0.000 0.290 473 I C -0.399 175.698 176.117 -0.035 0.000 0.994 473 I CA -0.509 60.758 61.300 -0.054 0.000 1.191 473 I CB 1.428 39.440 38.000 0.020 0.000 1.343 473 I HN 0.524 nan 8.210 nan 0.000 0.458 474 D N 6.282 126.648 120.400 -0.057 0.000 2.339 474 D HA 0.130 4.770 4.640 0.000 0.000 0.241 474 D C 0.670 176.952 176.300 -0.030 0.000 1.183 474 D CA -0.259 53.713 54.000 -0.046 0.000 0.859 474 D CB 1.644 42.394 40.800 -0.084 0.000 1.067 474 D HN 0.356 nan 8.370 nan 0.000 0.484 475 V N 2.049 121.957 119.914 -0.010 0.000 3.514 475 V HA 0.315 4.435 4.120 0.000 0.000 0.301 475 V C 0.958 177.050 176.094 -0.003 0.000 1.346 475 V CA -0.400 61.896 62.300 -0.007 0.000 1.156 475 V CB -0.794 31.028 31.823 -0.001 0.000 1.029 475 V HN 0.257 nan 8.190 nan 0.000 0.428 476 R N 1.394 121.889 120.500 -0.008 0.000 2.738 476 R HA 0.282 4.623 4.340 0.000 0.000 0.268 476 R C 0.144 176.437 176.300 -0.013 0.000 1.062 476 R CA -0.094 56.003 56.100 -0.006 0.000 1.158 476 R CB 0.540 30.830 30.300 -0.018 0.000 1.046 476 R HN 0.560 nan 8.270 nan 0.000 0.493 477 E N 2.242 122.439 120.200 -0.005 0.000 2.392 477 E HA -0.022 4.328 4.350 0.000 0.000 0.264 477 E C -1.631 174.960 176.600 -0.015 0.000 1.024 477 E CA -1.368 55.028 56.400 -0.006 0.000 0.903 477 E CB 0.525 30.226 29.700 0.002 0.000 0.963 477 E HN 0.344 nan 8.360 nan 0.000 0.432 478 P HA -0.236 nan 4.420 nan 0.000 0.217 478 P C 0.828 178.117 177.300 -0.019 0.000 1.148 478 P CA 1.558 64.645 63.100 -0.022 0.000 0.828 478 P CB 0.048 31.738 31.700 -0.016 0.000 0.783 479 N N 0.535 119.229 118.700 -0.010 0.000 2.137 479 N HA -0.223 4.517 4.740 0.000 0.000 0.190 479 N C 1.276 176.784 175.510 -0.003 0.000 1.017 479 N CA 1.604 54.652 53.050 -0.004 0.000 0.859 479 N CB -1.357 37.131 38.487 0.003 0.000 1.002 479 N HN 0.215 nan 8.380 nan 0.000 0.428 480 E N -0.216 119.980 120.200 -0.007 0.000 2.516 480 E HA 0.024 4.374 4.350 0.000 0.000 0.199 480 E C 0.920 177.499 176.600 -0.036 0.000 1.069 480 E CA 0.185 56.584 56.400 -0.002 0.000 0.876 480 E CB -0.122 29.582 29.700 0.007 0.000 0.843 480 E HN 0.528 nan 8.360 nan 0.000 0.530 481 L N 0.604 121.793 121.223 -0.058 0.000 2.627 481 L HA 0.017 4.357 4.340 0.000 0.000 0.233 481 L C 1.849 178.683 176.870 -0.059 0.000 1.144 481 L CA 0.227 55.001 54.840 -0.111 0.000 0.892 481 L CB -0.164 41.837 42.059 -0.098 0.000 1.039 481 L HN 0.027 nan 8.230 nan 0.000 0.442 482 K N 0.824 121.220 120.400 -0.006 0.000 2.063 482 K HA -0.192 4.128 4.320 0.000 0.000 0.208 482 K C 1.920 178.579 176.600 0.098 0.000 1.048 482 K CA 1.333 57.642 56.287 0.037 0.000 0.928 482 K CB -0.002 32.519 32.500 0.036 0.000 0.713 482 K HN 0.335 nan 8.250 nan 0.000 0.442 483 Q N 0.255 120.131 119.800 0.127 0.000 2.403 483 Q HA 0.137 4.477 4.340 0.000 0.000 0.203 483 Q C 0.566 176.762 176.000 0.326 0.000 0.932 483 Q CA 0.792 56.761 55.803 0.276 0.000 0.945 483 Q CB 0.278 29.218 28.738 0.337 0.000 1.045 483 Q HN 0.244 nan 8.270 nan 0.000 0.511 487 K N 3.413 123.750 120.400 -0.105 0.000 2.511 487 K HA 0.260 4.581 4.320 0.000 0.000 0.280 487 K C 1.088 177.629 176.600 -0.098 0.000 1.008 487 K CA 1.639 57.882 56.287 -0.072 0.000 1.050 487 K CB 0.296 32.781 32.500 -0.026 0.000 0.889 487 K HN 0.992 nan 8.250 nan 0.000 0.484 488 G N 2.228 110.972 108.800 -0.094 0.000 2.176 488 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 488 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 488 G C -0.064 174.738 174.900 -0.163 0.000 0.979 488 G CA 0.286 45.318 45.100 -0.113 0.000 0.641 488 G HN 0.623 nan 8.290 nan 0.000 0.530 489 S N -0.076 115.531 115.700 -0.155 0.000 2.562 489 S HA 0.550 5.020 4.470 0.000 0.000 0.281 489 S C 0.431 174.929 174.600 -0.171 0.000 1.333 489 S CA 0.234 58.332 58.200 -0.170 0.000 1.052 489 S CB 1.001 64.111 63.200 -0.149 0.000 0.884 489 S HN 0.399 nan 8.310 nan 0.000 0.506 490 I N 2.997 123.450 120.570 -0.196 0.000 2.418 490 I HA 0.244 4.414 4.170 0.000 0.000 0.287 490 I C 0.289 176.352 176.117 -0.089 0.000 1.008 490 I CA -0.286 60.927 61.300 -0.144 0.000 1.104 490 I CB 1.356 39.243 38.000 -0.188 0.000 1.264 490 I HN 0.579 nan 8.210 nan 0.000 0.438 491 N N 7.995 126.658 118.700 -0.063 0.000 2.420 491 N HA 0.353 5.093 4.740 0.000 0.000 0.262 491 N C -1.066 174.430 175.510 -0.024 0.000 1.144 491 N CA -0.095 52.927 53.050 -0.047 0.000 0.952 491 N CB 0.629 39.087 38.487 -0.049 0.000 1.081 491 N HN 0.492 nan 8.380 nan 0.000 0.480 492 I N 5.233 125.792 120.570 -0.018 0.000 2.521 492 I HA 0.280 4.450 4.170 0.000 0.000 0.277 492 I C -2.356 173.753 176.117 -0.014 0.000 1.054 492 I CA -2.109 59.185 61.300 -0.010 0.000 1.117 492 I CB 1.924 39.923 38.000 -0.001 0.000 1.217 492 I HN 0.310 nan 8.210 nan 0.000 0.469 493 P HA -0.048 nan 4.420 nan 0.000 0.265 493 P C 0.815 178.108 177.300 -0.012 0.000 1.187 493 P CA -0.180 62.913 63.100 -0.012 0.000 0.766 493 P CB 0.785 32.480 31.700 -0.009 0.000 0.820 494 L N 3.800 125.018 121.223 -0.010 0.000 2.021 494 L HA -0.244 4.096 4.340 0.000 0.000 0.215 494 L C 1.363 178.223 176.870 -0.016 0.000 1.074 494 L CA 2.142 56.973 54.840 -0.014 0.000 0.760 494 L CB -1.131 40.923 42.059 -0.009 0.000 0.889 494 L HN 0.322 nan 8.230 nan 0.000 0.433 495 D N -0.624 119.770 120.400 -0.010 0.000 2.378 495 D HA -0.129 4.511 4.640 0.000 0.000 0.222 495 D C 1.804 178.098 176.300 -0.009 0.000 0.980 495 D CA 0.915 54.910 54.000 -0.009 0.000 0.907 495 D CB 0.098 40.895 40.800 -0.005 0.000 0.899 495 D HN 0.642 nan 8.370 nan 0.000 0.527 496 E N -0.291 119.902 120.200 -0.010 0.000 2.431 496 E HA -0.000 4.350 4.350 0.000 0.000 0.200 496 E C 1.788 178.381 176.600 -0.013 0.000 0.995 496 E CA -0.293 56.101 56.400 -0.009 0.000 0.915 496 E CB 0.314 30.010 29.700 -0.007 0.000 0.930 496 E HN 0.030 nan 8.360 nan 0.000 0.496 497 L N 1.834 123.045 121.223 -0.019 0.000 2.042 497 L HA -0.188 4.152 4.340 0.000 0.000 0.210 497 L C 2.320 179.173 176.870 -0.029 0.000 1.076 497 L CA 1.841 56.663 54.840 -0.029 0.000 0.749 497 L CB -0.321 41.713 42.059 -0.042 0.000 0.893 497 L HN -0.051 nan 8.230 nan 0.000 0.432 498 R N -0.765 119.721 120.500 -0.023 0.000 2.096 498 R HA -0.161 4.179 4.340 0.000 0.000 0.235 498 R C 1.534 177.831 176.300 -0.005 0.000 1.127 498 R CA 1.715 57.807 56.100 -0.014 0.000 0.968 498 R CB -0.197 30.095 30.300 -0.012 0.000 0.861 498 R HN 0.448 nan 8.270 nan 0.000 0.440 499 D N -0.379 120.018 120.400 -0.005 0.000 2.317 499 D HA -0.042 4.598 4.640 0.000 0.000 0.211 499 D C 0.859 177.159 176.300 0.001 0.000 0.966 499 D CA 0.827 54.827 54.000 -0.000 0.000 0.876 499 D CB 0.186 40.985 40.800 -0.001 0.000 0.927 499 D HN 0.231 nan 8.370 nan 0.000 0.519 500 R N 0.009 120.507 120.500 -0.003 0.000 2.546 500 R HA 0.297 4.637 4.340 0.000 0.000 0.320 500 R C 1.750 178.048 176.300 -0.004 0.000 1.021 500 R CA -0.170 55.930 56.100 -0.001 0.000 1.088 500 R CB 0.433 30.732 30.300 -0.002 0.000 1.278 500 R HN 0.072 nan 8.270 nan 0.000 0.557 501 L N 0.928 122.151 121.223 -0.001 0.000 2.137 501 L HA -0.248 4.092 4.340 0.000 0.000 0.213 501 L C 1.813 178.705 176.870 0.038 0.000 1.085 501 L CA 1.619 56.463 54.840 0.006 0.000 0.760 501 L CB -0.258 41.830 42.059 0.049 0.000 0.893 501 L HN 0.333 nan 8.230 nan 0.000 0.434 502 E N -0.094 120.126 120.200 0.034 0.000 2.209 502 E HA -0.249 4.102 4.350 0.000 0.000 0.196 502 E C 1.858 178.469 176.600 0.018 0.000 0.993 502 E CA 1.094 57.514 56.400 0.034 0.000 0.819 502 E CB -0.030 29.683 29.700 0.021 0.000 0.745 502 E HN 0.582 nan 8.360 nan 0.000 0.477 503 E N 0.281 120.485 120.200 0.007 0.000 2.358 503 E HA -0.039 4.311 4.350 0.000 0.000 0.195 503 E C -0.019 176.561 176.600 -0.034 0.000 1.010 503 E CA 0.093 56.494 56.400 0.002 0.000 0.856 503 E CB 0.448 30.162 29.700 0.023 0.000 0.795 503 E HN -0.015 nan 8.360 nan 0.000 0.504 504 V N 3.467 123.347 119.914 -0.057 0.000 2.432 504 V HA 0.125 4.245 4.120 0.000 0.000 0.271 504 V C -2.228 173.823 176.094 -0.071 0.000 1.046 504 V CA -1.780 60.433 62.300 -0.145 0.000 0.945 504 V CB 0.488 32.113 31.823 -0.330 0.000 0.992 504 V HN -0.019 nan 8.190 nan 0.000 0.471 505 P HA 0.136 nan 4.420 nan 0.000 0.271 505 P C 0.678 178.016 177.300 0.064 0.000 1.226 505 P CA -0.026 62.985 63.100 -0.149 0.000 0.765 505 P CB 0.874 32.354 31.700 -0.367 0.000 0.835 506 V N 1.930 121.887 119.914 0.071 0.000 3.235 506 V HA -0.060 4.060 4.120 0.000 0.000 0.259 506 V C 1.535 177.609 176.094 -0.033 0.000 1.133 506 V CA 1.467 63.773 62.300 0.011 0.000 1.128 506 V CB -0.896 30.828 31.823 -0.165 0.000 0.757 506 V HN 0.566 nan 8.190 nan 0.000 0.469 507 D N -0.111 120.276 120.400 -0.022 0.000 2.349 507 D HA 0.022 4.662 4.640 0.000 0.000 0.214 507 D C 0.543 176.845 176.300 0.003 0.000 1.063 507 D CA 0.010 53.998 54.000 -0.019 0.000 0.847 507 D CB 0.342 41.129 40.800 -0.023 0.000 0.933 507 D HN 0.373 nan 8.370 nan 0.000 0.513 508 K N 0.573 120.982 120.400 0.015 0.000 2.221 508 K HA 0.264 4.584 4.320 0.000 0.000 0.243 508 K C -0.694 175.946 176.600 0.068 0.000 0.968 508 K CA -0.882 55.432 56.287 0.046 0.000 0.846 508 K CB 1.422 33.946 32.500 0.040 0.000 1.141 508 K HN -0.115 nan 8.250 nan 0.000 0.434 509 D N 1.979 122.435 120.400 0.093 0.000 2.348 509 D HA 0.131 4.771 4.640 0.000 0.000 0.253 509 D C -0.049 176.264 176.300 0.022 0.000 1.161 509 D CA 0.071 54.091 54.000 0.032 0.000 0.876 509 D CB 0.613 41.473 40.800 0.100 0.000 1.160 509 D HN 0.181 nan 8.370 nan 0.000 0.459 510 I N 2.784 123.271 120.570 -0.138 0.000 2.359 510 I HA 0.230 4.400 4.170 0.000 0.000 0.294 510 I C -0.222 175.672 176.117 -0.373 0.000 0.987 510 I CA -0.630 60.632 61.300 -0.063 0.000 1.225 510 I CB 0.301 38.281 38.000 -0.033 0.000 1.366 510 I HN 0.213 nan 8.210 nan 0.000 0.466 511 Y N 5.361 125.706 120.300 0.075 0.000 2.393 511 Y HA 0.559 5.109 4.550 0.000 0.000 0.341 511 Y C 0.121 176.032 175.900 0.020 0.000 0.988 511 Y CA -0.837 57.286 58.100 0.039 0.000 1.078 511 Y CB 2.056 40.526 38.460 0.018 0.000 1.203 511 Y HN 0.240 nan 8.280 nan 0.000 0.453 512 I N 2.204 122.856 120.570 0.138 0.000 2.509 512 I HA 0.387 4.557 4.170 0.000 0.000 0.293 512 I C -0.195 175.978 176.117 0.094 0.000 1.020 512 I CA -0.465 60.884 61.300 0.081 0.000 1.088 512 I CB 1.878 39.907 38.000 0.048 0.000 1.267 512 I HN 0.569 nan 8.210 nan 0.000 0.430 513 T N 5.137 119.729 114.554 0.065 0.000 2.876 513 T HA 0.656 5.006 4.350 0.000 0.000 0.289 513 T C -0.043 174.699 174.700 0.069 0.000 1.014 513 T CA -0.341 61.805 62.100 0.077 0.000 0.986 513 T CB 1.026 69.932 68.868 0.063 0.000 1.021 513 T HN 0.883 nan 8.240 nan 0.000 0.458 514 C N 3.411 122.769 119.300 0.096 0.000 3.925 514 C HA 0.708 5.168 4.460 0.000 0.000 0.259 514 C C 1.604 176.673 174.990 0.133 0.000 3.437 514 C CA -0.215 58.856 59.018 0.089 0.000 1.834 514 C CB 0.462 28.250 27.740 0.079 0.000 3.946 514 C HN 0.798 nan 8.230 nan 0.000 0.494 515 Q N -0.077 119.800 119.800 0.128 0.000 2.084 515 Q HA 0.352 4.692 4.340 0.000 0.000 0.194 515 Q C 1.566 177.662 176.000 0.161 0.000 0.969 515 Q CA 1.772 57.675 55.803 0.168 0.000 0.829 515 Q CB -0.345 28.471 28.738 0.131 0.000 0.904 515 Q HN 0.778 nan 8.270 nan 0.000 0.464 516 L N -0.903 120.397 121.223 0.127 0.000 2.590 516 L HA 0.454 4.794 4.340 0.000 0.000 0.227 516 L C 0.649 177.594 176.870 0.125 0.000 1.099 516 L CA 0.143 55.054 54.840 0.118 0.000 0.872 516 L CB 0.575 42.691 42.059 0.094 0.000 1.088 516 L HN 0.386 nan 8.230 nan 0.000 0.479 520 G N 0.545 109.406 108.800 0.101 0.000 2.408 520 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 520 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 520 G C 1.090 176.063 174.900 0.122 0.000 1.150 520 G CA 1.044 46.203 45.100 0.099 0.000 0.776 520 G HN 0.282 nan 8.290 nan 0.000 0.542 521 Y N 1.472 121.802 120.300 0.051 0.000 2.181 521 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 521 Y C 2.653 178.573 175.900 0.032 0.000 1.146 521 Y CA 1.458 59.588 58.100 0.050 0.000 1.164 521 Y CB -0.450 38.044 38.460 0.056 0.000 0.982 521 Y HN 0.024 nan 8.280 nan 0.000 0.515 522 V N 0.940 120.695 119.914 -0.265 0.000 2.332 522 V HA -0.336 3.784 4.120 0.000 0.000 0.248 522 V C 2.767 178.727 176.094 -0.223 0.000 1.055 522 V CA 1.952 64.051 62.300 -0.335 0.000 1.038 522 V CB -1.666 30.081 31.823 -0.128 0.000 0.651 522 V HN 0.596 nan 8.190 nan 0.000 0.450 523 A N -0.091 122.660 122.820 -0.115 0.000 1.902 523 A HA -0.105 4.216 4.320 0.000 0.000 0.217 523 A C 2.432 179.961 177.584 -0.091 0.000 1.181 523 A CA 2.060 54.047 52.037 -0.084 0.000 0.623 523 A CB -0.787 18.186 19.000 -0.045 0.000 0.818 523 A HN 0.573 nan 8.150 nan 0.000 0.443 524 A N -0.283 122.490 122.820 -0.078 0.000 1.902 524 A HA -0.059 4.261 4.320 0.000 0.000 0.217 524 A C 1.692 179.237 177.584 -0.064 0.000 1.181 524 A CA 0.751 52.762 52.037 -0.044 0.000 0.623 524 A CB -0.373 18.646 19.000 0.031 0.000 0.818 524 A HN 0.425 nan 8.150 nan 0.000 0.443 530 K N 0.793 121.254 120.400 0.102 0.000 2.404 530 K HA 0.261 4.581 4.320 0.000 0.000 0.194 530 K C 1.085 177.691 176.600 0.009 0.000 1.023 530 K CA 0.734 57.089 56.287 0.113 0.000 1.094 530 K CB 0.705 33.356 32.500 0.252 0.000 0.841 530 K HN 0.307 nan 8.250 nan 0.000 0.523 531 G N 0.925 109.732 108.800 0.010 0.000 2.141 531 G HA2 -0.264 3.696 3.960 0.000 0.000 0.231 531 G HA3 -0.264 3.696 3.960 0.000 0.000 0.231 531 G C -0.343 174.458 174.900 -0.165 0.000 0.984 531 G CA -0.264 44.777 45.100 -0.099 0.000 0.660 531 G HN 0.228 nan 8.290 nan 0.000 0.525 532 Y N 0.477 120.759 120.300 -0.030 0.000 2.307 532 Y HA 0.569 5.119 4.550 0.000 0.000 0.324 532 Y C 1.036 176.908 175.900 -0.047 0.000 1.238 532 Y CA -0.588 57.488 58.100 -0.040 0.000 1.280 532 Y CB 0.820 39.255 38.460 -0.043 0.000 1.248 532 Y HN -0.171 nan 8.280 nan 0.000 0.508 533 K N 2.480 122.939 120.400 0.097 0.000 2.285 533 K HA 0.406 4.726 4.320 0.000 0.000 0.286 533 K C -1.075 175.499 176.600 -0.043 0.000 1.072 533 K CA -0.210 56.085 56.287 0.014 0.000 0.913 533 K CB 1.079 33.572 32.500 -0.011 0.000 1.067 533 K HN 0.510 nan 8.250 nan 0.000 0.479 534 V N 3.456 123.325 119.914 -0.075 0.000 2.888 534 V HA 0.480 4.601 4.120 0.000 0.000 0.309 534 V C -1.533 174.468 176.094 -0.155 0.000 1.114 534 V CA -0.803 61.407 62.300 -0.151 0.000 0.940 534 V CB 2.139 33.925 31.823 -0.062 0.000 1.021 534 V HN 0.692 nan 8.190 nan 0.000 0.426 535 K N 3.664 123.918 120.400 -0.244 0.000 2.426 535 K HA 0.497 4.817 4.320 0.000 0.000 0.251 535 K C -1.164 175.472 176.600 0.060 0.000 0.941 535 K CA -0.873 55.382 56.287 -0.055 0.000 0.808 535 K CB 2.061 34.560 32.500 -0.001 0.000 1.265 535 K HN 0.686 nan 8.250 nan 0.000 0.432 536 N N 0.830 119.606 118.700 0.127 0.000 2.498 536 N HA 0.147 4.887 4.740 0.000 0.000 0.287 536 N C -0.982 174.633 175.510 0.176 0.000 1.097 536 N CA -0.447 52.697 53.050 0.157 0.000 0.973 536 N CB 1.159 39.762 38.487 0.192 0.000 1.153 536 N HN 0.232 nan 8.380 nan 0.000 0.472 537 V N 2.989 123.004 119.914 0.167 0.000 2.387 537 V HA 0.020 4.140 4.120 0.000 0.000 0.260 537 V C 0.249 176.443 176.094 0.167 0.000 1.054 537 V CA -0.635 61.758 62.300 0.155 0.000 0.967 537 V CB 0.042 31.940 31.823 0.126 0.000 1.036 537 V HN 0.696 nan 8.190 nan 0.000 0.481 538 D N 4.717 125.226 120.400 0.181 0.000 2.502 538 D HA 0.280 4.920 4.640 0.000 0.000 0.249 538 D C 1.272 177.698 176.300 0.210 0.000 1.188 538 D CA 1.775 55.907 54.000 0.221 0.000 0.890 538 D CB 0.449 41.418 40.800 0.281 0.000 1.140 538 D HN 0.883 nan 8.370 nan 0.000 0.505 539 G N 2.270 111.189 108.800 0.198 0.000 2.195 539 G HA2 -0.089 3.871 3.960 0.000 0.000 0.246 539 G HA3 -0.089 3.871 3.960 0.000 0.000 0.246 539 G C 0.996 175.983 174.900 0.146 0.000 0.984 539 G CA 0.370 45.566 45.100 0.160 0.000 0.633 539 G HN 1.606 nan 8.290 nan 0.000 0.525 540 G N -0.807 108.089 108.800 0.160 0.000 2.641 540 G HA2 -0.029 3.931 3.960 0.000 0.000 0.254 540 G HA3 -0.029 3.931 3.960 0.000 0.000 0.254 540 G C 0.642 175.662 174.900 0.199 0.000 1.315 540 G CA 0.608 45.812 45.100 0.173 0.000 0.907 540 G HN 1.474 nan 8.290 nan 0.000 0.572 541 F N 1.433 121.432 119.950 0.082 0.000 2.186 541 F HA 0.030 4.557 4.527 0.000 0.000 0.299 541 F C 2.646 178.520 175.800 0.125 0.000 1.090 541 F CA 2.469 60.525 58.000 0.094 0.000 1.307 541 F CB -0.250 38.776 39.000 0.042 0.000 1.019 541 F HN 0.545 nan 8.300 nan 0.000 0.489 542 K N 0.663 121.110 120.400 0.078 0.000 2.044 542 K HA -0.223 4.097 4.320 0.000 0.000 0.210 542 K C 1.985 178.526 176.600 -0.099 0.000 1.049 542 K CA 2.005 58.286 56.287 -0.009 0.000 0.927 542 K CB -0.925 31.643 32.500 0.113 0.000 0.713 542 K HN 0.380 nan 8.250 nan 0.000 0.443 543 L N -0.094 121.123 121.223 -0.010 0.000 2.027 543 L HA -0.079 4.261 4.340 0.000 0.000 0.206 543 L C 2.151 178.897 176.870 -0.208 0.000 1.074 543 L CA 1.779 56.589 54.840 -0.051 0.000 0.745 543 L CB -0.933 41.114 42.059 -0.021 0.000 0.898 543 L HN 0.391 nan 8.230 nan 0.000 0.433 544 Y N 0.244 120.403 120.300 -0.235 0.000 2.128 544 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 544 Y C 2.236 177.914 175.900 -0.370 0.000 1.154 544 Y CA 2.126 60.103 58.100 -0.205 0.000 1.149 544 Y CB -0.741 37.654 38.460 -0.109 0.000 0.976 544 Y HN 0.221 nan 8.280 nan 0.000 0.505 545 G N -1.651 106.833 108.800 -0.526 0.000 2.443 545 G HA2 -0.177 3.784 3.960 0.000 0.000 0.219 545 G HA3 -0.177 3.784 3.960 0.000 0.000 0.219 545 G C 1.553 176.180 174.900 -0.455 0.000 1.131 545 G CA 1.230 45.971 45.100 -0.598 0.000 0.775 545 G HN 0.438 nan 8.290 nan 0.000 0.547 546 T N 0.110 114.362 114.554 -0.503 0.000 2.812 546 T HA -0.079 4.271 4.350 0.000 0.000 0.264 546 T C 2.315 176.675 174.700 -0.566 0.000 1.042 546 T CA 1.207 62.957 62.100 -0.583 0.000 1.140 546 T CB -0.160 68.131 68.868 -0.962 0.000 0.870 546 T HN 0.081 nan 8.240 nan 0.000 0.445 547 V N 0.286 119.835 119.914 -0.608 0.000 2.725 547 V HA 0.318 4.438 4.120 0.000 0.000 0.247 547 V C 0.703 176.552 176.094 -0.408 0.000 1.058 547 V CA 0.945 62.881 62.300 -0.606 0.000 1.080 547 V CB -0.075 31.185 31.823 -0.938 0.000 0.713 547 V HN 0.403 nan 8.190 nan 0.000 0.465 548 L N 2.306 123.248 121.223 -0.469 0.000 2.892 548 L HA 0.344 4.684 4.340 0.000 0.000 0.251 548 L C -1.468 175.233 176.870 -0.283 0.000 1.339 548 L CA -0.911 53.711 54.840 -0.364 0.000 0.900 548 L CB 1.098 42.828 42.059 -0.547 0.000 1.246 548 L HN 0.195 nan 8.230 nan 0.000 0.524 549 P HA -0.163 nan 4.420 nan 0.000 0.218 549 P C 0.939 178.218 177.300 -0.035 0.000 1.149 549 P CA 1.177 64.208 63.100 -0.115 0.000 0.817 549 P CB 0.488 32.133 31.700 -0.093 0.000 0.785 550 E N -0.004 120.182 120.200 -0.023 0.000 2.338 550 E HA -0.078 4.273 4.350 0.000 0.000 0.197 550 E C 1.980 178.597 176.600 0.028 0.000 1.007 550 E CA 0.599 57.009 56.400 0.016 0.000 0.849 550 E CB -0.270 29.444 29.700 0.023 0.000 0.774 550 E HN 0.405 nan 8.360 nan 0.000 0.506 551 R N -0.024 120.494 120.500 0.029 0.000 2.280 551 R HA 0.214 4.554 4.340 0.000 0.000 0.195 551 R C 0.791 177.176 176.300 0.142 0.000 0.935 551 R CA -0.177 55.982 56.100 0.098 0.000 1.033 551 R CB 0.260 30.654 30.300 0.158 0.000 0.964 551 R HN 0.094 nan 8.270 nan 0.000 0.489 552 I N 1.781 122.412 120.570 0.102 0.000 2.775 552 I HA -0.100 4.070 4.170 0.000 0.000 0.290 552 I C 0.168 176.167 176.117 -0.197 0.000 1.203 552 I CA 0.437 61.770 61.300 0.055 0.000 1.433 552 I CB 0.582 38.591 38.000 0.015 0.000 1.354 552 I HN -0.228 nan 8.210 nan 0.000 0.579 553 V N 7.216 126.998 119.914 -0.221 0.000 2.581 553 V HA 0.379 4.499 4.120 0.000 0.000 0.303 553 V C -0.384 175.456 176.094 -0.423 0.000 1.041 553 V CA -0.495 61.647 62.300 -0.264 0.000 0.907 553 V CB 1.675 33.438 31.823 -0.099 0.000 0.994 553 V HN 0.431 nan 8.190 nan 0.000 0.442 554 Y N 0.000 120.314 120.300 0.023 0.000 2.660 554 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 554 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 554 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 554 Y HN 0.000 nan 8.280 nan 0.000 0.758