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 1mok_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVWNARNDHL TINQWATRID EILEAPDGGE VIYNVDENDP REYDAIFIGG DATA SEQUENCE GAAGRFGSAY LRAMGGRQLI VDRWPFLGGS cPHNAcVPHH LFSDCAAELM DATA SEQUENCE LARTFSGQYW FPDMTEKVVG IKEVVDLFRA GRNGPHGIMN FQSKEQLNLE DATA SEQUENCE YILNCPAKVI DNHTVEAAGK VFKAKNLILA VGAGPGTLDV PGVNAKGVFD DATA SEQUENCE HATLVEELDY EPGSTVVVVG GSKTAVEYGC FFNATGRRTV MLVRTEPLKL DATA SEQUENCE IKDNETRAYV LDRMKEQGME IISGSNVTRI EEDANGRVQA VVAMTPNGEM DATA SEQUENCE RIETDFVFLG LGEQPRSAEL AKILGLDLGP KGEVLVNEYL QTSVPNVYAV DATA SEQUENCE GDLIGGPMEM FKARKSGCYA ARNVMGEKIS YTPKNYPDFL HTHYEVSFLG DATA SEQUENCE MGEEEARAAG HEIVTIKMPP DTENGLNVAL PASDRTMLYA FGKGTAHMSG DATA SEQUENCE FQKIVIDAKT RKVLGAHHVG YGAKDAFQYL NVLIKQGLTV DELGDMDELF DATA SEQUENCE LNPTHFIQLS RLRAGSKNLV SL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.663 176.600 0.106 0.000 0.988 2 K CA 0.000 56.331 56.287 0.072 0.000 0.838 2 K CB 0.000 32.529 32.500 0.048 0.000 1.064 3 V N 2.586 122.562 119.914 0.104 0.000 2.378 3 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 3 V C -1.325 174.902 176.094 0.222 0.000 1.016 3 V CA -0.546 61.829 62.300 0.125 0.000 0.840 3 V CB 1.058 32.884 31.823 0.005 0.000 0.994 3 V HN 0.373 nan 8.190 nan 0.000 0.431 4 W N 6.059 127.410 121.300 0.086 0.000 2.314 4 W HA 0.380 5.040 4.660 -0.000 0.000 0.310 4 W C 0.231 176.850 176.519 0.166 0.000 1.075 4 W CA -1.428 55.976 57.345 0.098 0.000 1.253 4 W CB 0.722 30.236 29.460 0.090 0.000 1.238 4 W HN 0.669 nan 8.180 nan 0.000 0.440 5 N N 4.898 123.679 118.700 0.135 0.000 2.605 5 N HA 0.258 4.998 4.740 -0.000 0.000 0.258 5 N C 1.029 176.306 175.510 -0.388 0.000 1.156 5 N CA 0.321 53.368 53.050 -0.005 0.000 1.008 5 N CB 0.633 39.205 38.487 0.142 0.000 1.354 5 N HN 0.604 nan 8.380 nan 0.000 0.509 6 A N 3.636 125.874 122.820 -0.970 0.000 2.119 6 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 6 A C 2.237 179.567 177.584 -0.422 0.000 1.153 6 A CA 0.300 51.710 52.037 -1.045 0.000 0.692 6 A CB -0.174 17.930 19.000 -1.493 0.000 0.799 6 A HN 0.639 nan 8.150 nan 0.000 0.458 7 R N 0.820 121.124 120.500 -0.327 0.000 2.227 7 R HA -0.215 4.125 4.340 -0.000 0.000 0.246 7 R C -0.336 175.842 176.300 -0.204 0.000 1.119 7 R CA 2.140 58.103 56.100 -0.230 0.000 0.930 7 R CB -0.936 29.278 30.300 -0.144 0.000 0.912 7 R HN 0.627 nan 8.270 nan 0.000 0.435 8 N N 0.817 119.409 118.700 -0.179 0.000 3.301 8 N HA 0.101 4.841 4.740 -0.000 0.000 0.289 8 N C -0.668 174.621 175.510 -0.368 0.000 1.343 8 N CA -0.036 52.867 53.050 -0.244 0.000 1.136 8 N CB 1.022 39.494 38.487 -0.024 0.000 1.402 8 N HN 0.111 nan 8.380 nan 0.000 0.516 9 D N -0.926 119.108 120.400 -0.610 0.000 2.318 9 D HA 0.016 4.656 4.640 -0.000 0.000 0.294 9 D C -0.510 175.637 176.300 -0.256 0.000 1.091 9 D CA 0.158 53.989 54.000 -0.282 0.000 0.883 9 D CB 0.174 41.024 40.800 0.083 0.000 1.545 9 D HN 0.299 nan 8.370 nan 0.000 0.513 10 H N 1.283 120.456 119.070 0.173 0.000 2.514 10 H HA -0.168 4.388 4.556 -0.000 0.000 0.318 10 H C 0.276 175.750 175.328 0.243 0.000 0.994 10 H CA 0.407 56.592 56.048 0.229 0.000 1.056 10 H CB -2.211 27.651 29.762 0.166 0.000 1.621 10 H HN 0.257 nan 8.280 nan 0.000 0.360 11 L N 0.869 122.260 121.223 0.280 0.000 2.466 11 L HA 0.215 4.555 4.340 -0.000 0.000 0.257 11 L C 1.374 178.416 176.870 0.287 0.000 1.189 11 L CA -0.094 54.766 54.840 0.034 0.000 0.813 11 L CB 0.579 42.233 42.059 -0.675 0.000 1.118 11 L HN 0.252 nan 8.230 nan 0.000 0.471 12 T N 0.634 115.256 114.554 0.112 0.000 2.913 12 T HA 0.265 4.615 4.350 -0.000 0.000 0.287 12 T C 1.642 176.422 174.700 0.134 0.000 1.008 12 T CA -0.448 61.692 62.100 0.067 0.000 1.067 12 T CB 1.167 70.026 68.868 -0.014 0.000 0.996 12 T HN 0.389 nan 8.240 nan 0.000 0.513 13 I N 2.246 122.758 120.570 -0.097 0.000 2.145 13 I HA -0.346 3.824 4.170 -0.000 0.000 0.244 13 I C 2.148 178.346 176.117 0.135 0.000 1.075 13 I CA 1.805 63.126 61.300 0.036 0.000 1.332 13 I CB -0.426 37.461 38.000 -0.189 0.000 1.033 13 I HN 0.715 nan 8.210 nan 0.000 0.410 14 N N 0.230 118.949 118.700 0.031 0.000 2.084 14 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 14 N C 1.834 177.377 175.510 0.056 0.000 1.030 14 N CA 1.099 54.168 53.050 0.032 0.000 0.849 14 N CB -0.209 38.273 38.487 -0.009 0.000 1.012 14 N HN 0.413 nan 8.380 nan 0.000 0.423 15 Q N -0.109 119.706 119.800 0.026 0.000 2.096 15 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 15 Q C 1.736 177.728 176.000 -0.014 0.000 0.982 15 Q CA 1.463 57.243 55.803 -0.039 0.000 0.850 15 Q CB -0.258 28.413 28.738 -0.112 0.000 0.901 15 Q HN 0.531 nan 8.270 nan 0.000 0.422 16 W N 0.511 121.883 121.300 0.120 0.000 2.335 16 W HA -0.238 4.422 4.660 -0.000 0.000 0.311 16 W C 2.597 179.191 176.519 0.124 0.000 1.213 16 W CA 1.200 58.645 57.345 0.166 0.000 1.274 16 W CB -0.280 29.302 29.460 0.203 0.000 1.148 16 W HN 0.191 nan 8.180 nan 0.000 0.498 17 A N -0.045 122.970 122.820 0.325 0.000 1.908 17 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 17 A C 1.907 179.573 177.584 0.137 0.000 1.181 17 A CA 2.765 54.922 52.037 0.199 0.000 0.627 17 A CB -1.600 17.467 19.000 0.112 0.000 0.818 17 A HN 0.370 nan 8.150 nan 0.000 0.445 18 T N -2.580 112.029 114.554 0.091 0.000 2.857 18 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 18 T C 1.963 176.692 174.700 0.047 0.000 1.048 18 T CA 1.467 63.595 62.100 0.046 0.000 1.139 18 T CB -0.231 68.641 68.868 0.007 0.000 0.874 18 T HN 0.346 nan 8.240 nan 0.000 0.455 19 R N 1.348 121.879 120.500 0.050 0.000 2.090 19 R HA 0.257 4.597 4.340 -0.000 0.000 0.228 19 R C 2.286 178.673 176.300 0.144 0.000 1.110 19 R CA 1.138 57.256 56.100 0.029 0.000 0.973 19 R CB -1.077 29.186 30.300 -0.062 0.000 0.869 19 R HN 0.574 nan 8.270 nan 0.000 0.440 20 I N 0.451 121.168 120.570 0.244 0.000 2.226 20 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 20 I C 1.879 178.115 176.117 0.199 0.000 1.100 20 I CA 1.849 63.316 61.300 0.278 0.000 1.374 20 I CB -0.454 37.730 38.000 0.308 0.000 1.057 20 I HN 0.278 nan 8.210 nan 0.000 0.413 21 D N 0.969 121.459 120.400 0.150 0.000 2.117 21 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 21 D C 2.025 178.387 176.300 0.104 0.000 0.987 21 D CA 1.581 55.651 54.000 0.117 0.000 0.829 21 D CB 0.078 40.924 40.800 0.077 0.000 0.961 21 D HN 0.306 nan 8.370 nan 0.000 0.460 22 E N -0.295 119.953 120.200 0.080 0.000 2.051 22 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 22 E C 2.380 179.028 176.600 0.080 0.000 0.991 22 E CA 0.954 57.388 56.400 0.057 0.000 0.799 22 E CB -0.079 29.630 29.700 0.015 0.000 0.748 22 E HN 0.430 nan 8.360 nan 0.000 0.449 23 I N 0.559 121.193 120.570 0.106 0.000 2.226 23 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 23 I C 2.259 178.466 176.117 0.150 0.000 1.100 23 I CA 0.579 61.957 61.300 0.130 0.000 1.374 23 I CB -0.143 37.964 38.000 0.177 0.000 1.057 23 I HN 0.137 nan 8.210 nan 0.000 0.413 24 L N 0.484 121.814 121.223 0.179 0.000 2.131 24 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 24 L C 2.109 179.088 176.870 0.181 0.000 1.092 24 L CA 1.870 56.838 54.840 0.214 0.000 0.759 24 L CB -0.574 41.633 42.059 0.246 0.000 0.903 24 L HN 0.158 nan 8.230 nan 0.000 0.435 25 E N -1.216 119.067 120.200 0.139 0.000 2.460 25 E HA 0.309 4.659 4.350 -0.000 0.000 0.200 25 E C 0.648 177.304 176.600 0.093 0.000 1.011 25 E CA 0.326 56.795 56.400 0.115 0.000 0.912 25 E CB 0.173 29.930 29.700 0.095 0.000 0.953 25 E HN 0.348 nan 8.360 nan 0.000 0.494 26 A N 1.949 124.822 122.820 0.088 0.000 2.565 26 A HA 0.064 4.384 4.320 -0.000 0.000 0.237 26 A C -1.249 176.377 177.584 0.071 0.000 1.053 26 A CA -0.625 51.453 52.037 0.069 0.000 0.755 26 A CB -0.007 19.033 19.000 0.066 0.000 0.980 26 A HN 0.108 nan 8.150 nan 0.000 0.506 27 P HA -0.133 nan 4.420 nan 0.000 0.219 27 P C 0.461 177.792 177.300 0.051 0.000 1.150 27 P CA 1.440 64.573 63.100 0.054 0.000 0.814 27 P CB 0.065 31.791 31.700 0.044 0.000 0.787 28 D N -1.603 118.826 120.400 0.048 0.000 2.328 28 D HA 0.087 4.727 4.640 -0.000 0.000 0.221 28 D C 1.306 177.637 176.300 0.052 0.000 1.072 28 D CA 0.568 54.594 54.000 0.044 0.000 0.850 28 D CB -0.259 40.563 40.800 0.038 0.000 0.922 28 D HN 0.262 nan 8.370 nan 0.000 0.516 29 G N 0.130 108.969 108.800 0.064 0.000 2.194 29 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.236 29 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.236 29 G C 0.828 175.781 174.900 0.087 0.000 0.987 29 G CA 0.216 45.360 45.100 0.074 0.000 0.635 29 G HN 1.233 nan 8.290 nan 0.000 0.520 30 G N -0.208 108.640 108.800 0.080 0.000 2.828 30 G HA2 0.272 4.232 3.960 -0.000 0.000 0.463 30 G HA3 0.272 4.232 3.960 -0.000 0.000 0.463 30 G C 0.013 174.974 174.900 0.101 0.000 1.394 30 G CA 0.807 45.960 45.100 0.089 0.000 0.862 30 G HN 1.913 nan 8.290 nan 0.000 0.540 31 E N -1.630 118.643 120.200 0.121 0.000 2.322 31 E HA 0.588 4.938 4.350 -0.000 0.000 0.257 31 E C -0.307 176.428 176.600 0.225 0.000 1.155 31 E CA -0.864 55.632 56.400 0.160 0.000 0.936 31 E CB 1.327 31.127 29.700 0.168 0.000 1.130 31 E HN 0.607 nan 8.360 nan 0.000 0.465 32 V N 2.045 122.109 119.914 0.251 0.000 2.370 32 V HA 0.195 4.315 4.120 -0.000 0.000 0.279 32 V C 0.220 176.522 176.094 0.347 0.000 1.029 32 V CA -0.562 61.891 62.300 0.256 0.000 0.870 32 V CB 0.804 32.742 31.823 0.192 0.000 0.984 32 V HN 0.543 nan 8.190 nan 0.000 0.451 33 I N 5.762 126.540 120.570 0.347 0.000 2.494 33 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 33 I C -0.599 175.620 176.117 0.169 0.000 1.106 33 I CA 0.103 61.568 61.300 0.275 0.000 1.369 33 I CB 0.001 38.224 38.000 0.373 0.000 1.410 33 I HN 0.596 nan 8.210 nan 0.000 0.523 34 Y N 7.703 127.924 120.300 -0.132 0.000 2.402 34 Y HA 0.336 4.886 4.550 -0.000 0.000 0.332 34 Y C -0.268 175.486 175.900 -0.244 0.000 0.960 34 Y CA -0.997 57.036 58.100 -0.111 0.000 1.228 34 Y CB 0.803 39.240 38.460 -0.039 0.000 1.120 34 Y HN 0.564 nan 8.280 nan 0.000 0.491 35 N N 5.488 123.831 118.700 -0.596 0.000 2.746 35 N HA 0.408 5.148 4.740 -0.000 0.000 0.250 35 N C -2.165 172.951 175.510 -0.657 0.000 1.146 35 N CA -0.449 52.202 53.050 -0.665 0.000 0.828 35 N CB 0.748 38.708 38.487 -0.877 0.000 1.158 35 N HN 0.323 nan 8.380 nan 0.000 0.519 36 V N -0.108 119.431 119.914 -0.624 0.000 2.588 36 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 36 V C -0.287 175.696 176.094 -0.185 0.000 1.042 36 V CA -1.027 61.053 62.300 -0.367 0.000 0.877 36 V CB 1.775 33.402 31.823 -0.327 0.000 0.996 36 V HN 0.398 nan 8.190 nan 0.000 0.425 37 D N 3.567 123.908 120.400 -0.097 0.000 2.342 37 D HA 0.107 4.747 4.640 -0.000 0.000 0.260 37 D C 0.584 176.870 176.300 -0.023 0.000 1.278 37 D CA 0.256 54.221 54.000 -0.057 0.000 0.910 37 D CB 0.962 41.735 40.800 -0.045 0.000 1.079 37 D HN 0.812 nan 8.370 nan 0.000 0.496 38 E N 2.773 122.970 120.200 -0.006 0.000 2.311 38 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 38 E C 0.307 176.911 176.600 0.006 0.000 1.115 38 E CA -0.057 56.356 56.400 0.021 0.000 1.140 38 E CB 0.183 29.919 29.700 0.059 0.000 1.204 38 E HN 0.524 nan 8.360 nan 0.000 0.446 39 N N 0.125 118.819 118.700 -0.010 0.000 2.211 39 N HA -0.032 4.708 4.740 -0.000 0.000 0.216 39 N C -0.014 175.482 175.510 -0.024 0.000 1.240 39 N CA -0.257 52.786 53.050 -0.012 0.000 0.895 39 N CB 0.765 39.247 38.487 -0.008 0.000 1.102 39 N HN 0.017 nan 8.380 nan 0.000 0.498 40 D N 2.080 122.458 120.400 -0.037 0.000 2.389 40 D HA 0.053 4.693 4.640 -0.000 0.000 0.247 40 D C -1.285 174.975 176.300 -0.066 0.000 1.128 40 D CA -1.369 52.599 54.000 -0.053 0.000 0.884 40 D CB 1.578 42.336 40.800 -0.070 0.000 1.194 40 D HN 0.139 nan 8.370 nan 0.000 0.441 41 P HA 0.014 nan 4.420 nan 0.000 0.218 41 P C 0.342 177.599 177.300 -0.071 0.000 1.147 41 P CA 0.082 63.149 63.100 -0.055 0.000 0.863 41 P CB 0.305 31.983 31.700 -0.036 0.000 0.812 42 R N 1.467 121.925 120.500 -0.070 0.000 2.756 42 R HA 0.117 4.457 4.340 -0.000 0.000 0.264 42 R C 0.275 176.500 176.300 -0.124 0.000 1.026 42 R CA -0.117 55.941 56.100 -0.069 0.000 1.121 42 R CB 0.434 30.707 30.300 -0.044 0.000 0.999 42 R HN 0.135 nan 8.270 nan 0.000 0.449 43 E N 1.727 121.875 120.200 -0.086 0.000 2.349 43 E HA 0.037 4.387 4.350 -0.000 0.000 0.262 43 E C -0.915 175.652 176.600 -0.056 0.000 1.088 43 E CA -0.776 55.565 56.400 -0.097 0.000 0.899 43 E CB 0.539 30.233 29.700 -0.010 0.000 1.044 43 E HN 0.492 nan 8.360 nan 0.000 0.420 44 Y N 2.453 122.799 120.300 0.076 0.000 2.569 44 Y HA -0.036 4.514 4.550 -0.000 0.000 0.332 44 Y C 0.742 176.686 175.900 0.073 0.000 1.120 44 Y CA 0.348 58.495 58.100 0.077 0.000 1.416 44 Y CB 0.531 39.045 38.460 0.091 0.000 1.210 44 Y HN 0.643 nan 8.280 nan 0.000 0.528 45 D N 2.058 122.602 120.400 0.241 0.000 2.219 45 D HA 0.147 4.787 4.640 -0.000 0.000 0.205 45 D C 0.132 176.503 176.300 0.119 0.000 0.970 45 D CA 1.494 55.584 54.000 0.151 0.000 0.851 45 D CB 0.286 41.162 40.800 0.127 0.000 0.943 45 D HN 0.570 nan 8.370 nan 0.000 0.488 46 A N -0.442 122.458 122.820 0.133 0.000 2.590 46 A HA 0.531 4.851 4.320 -0.000 0.000 0.296 46 A C -1.661 175.902 177.584 -0.035 0.000 1.050 46 A CA -0.679 51.347 52.037 -0.019 0.000 0.697 46 A CB 0.822 19.696 19.000 -0.210 0.000 1.277 46 A HN 0.024 nan 8.150 nan 0.000 0.411 47 I N 1.263 121.748 120.570 -0.142 0.000 2.433 47 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 47 I C -1.247 174.776 176.117 -0.157 0.000 1.001 47 I CA -0.443 60.776 61.300 -0.136 0.000 1.119 47 I CB 1.641 39.552 38.000 -0.148 0.000 1.289 47 I HN 0.558 nan 8.210 nan 0.000 0.438 48 F N 6.281 126.153 119.950 -0.130 0.000 2.371 48 F HA 0.323 4.850 4.527 -0.000 0.000 0.363 48 F C 0.394 176.148 175.800 -0.077 0.000 1.122 48 F CA -0.655 57.299 58.000 -0.077 0.000 1.129 48 F CB 0.605 39.568 39.000 -0.063 0.000 1.173 48 F HN 0.172 nan 8.300 nan 0.000 0.489 49 I N 4.026 124.628 120.570 0.053 0.000 2.357 49 I HA 0.334 4.504 4.170 -0.000 0.000 0.300 49 I C 0.689 176.836 176.117 0.050 0.000 1.159 49 I CA -0.200 61.114 61.300 0.023 0.000 1.339 49 I CB -0.806 37.192 38.000 -0.003 0.000 1.458 49 I HN 0.701 nan 8.210 nan 0.000 0.577 50 G N 4.034 112.861 108.800 0.044 0.000 3.363 50 G HA2 0.048 4.008 3.960 -0.000 0.000 0.685 50 G HA3 0.048 4.008 3.960 -0.000 0.000 0.685 50 G C 0.104 175.041 174.900 0.061 0.000 1.199 50 G CA -0.553 44.572 45.100 0.041 0.000 0.946 50 G HN 0.878 nan 8.290 nan 0.000 0.558 51 G N 0.730 109.536 108.800 0.010 0.000 3.959 51 G HA2 0.663 4.623 3.960 -0.000 0.000 0.298 51 G HA3 0.663 4.623 3.960 -0.000 0.000 0.298 51 G C 0.922 175.826 174.900 0.007 0.000 1.211 51 G CA 0.925 46.006 45.100 -0.031 0.000 1.001 51 G HN 1.242 nan 8.290 nan 0.000 0.561 52 G N 0.028 108.874 108.800 0.076 0.000 2.546 52 G HA2 0.449 4.409 3.960 -0.000 0.000 0.239 52 G HA3 0.449 4.409 3.960 -0.000 0.000 0.239 52 G C 1.545 176.510 174.900 0.108 0.000 1.476 52 G CA 0.441 45.616 45.100 0.126 0.000 1.064 52 G HN 0.399 nan 8.290 nan 0.000 0.561 53 A N -0.378 122.513 122.820 0.119 0.000 1.859 53 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 53 A C 2.793 180.447 177.584 0.116 0.000 1.209 53 A CA 3.476 55.578 52.037 0.109 0.000 0.639 53 A CB -1.263 17.775 19.000 0.063 0.000 0.835 53 A HN 1.359 nan 8.150 nan 0.000 0.450 54 A N -0.969 121.903 122.820 0.087 0.000 1.858 54 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 54 A C 2.499 180.179 177.584 0.161 0.000 1.190 54 A CA 2.140 54.239 52.037 0.103 0.000 0.617 54 A CB -1.539 17.517 19.000 0.094 0.000 0.827 54 A HN 0.860 nan 8.150 nan 0.000 0.443 55 G N -0.754 108.135 108.800 0.147 0.000 2.433 55 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 55 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 55 G C 1.786 176.586 174.900 -0.168 0.000 1.186 55 G CA 0.986 46.145 45.100 0.099 0.000 0.779 55 G HN 0.396 nan 8.290 nan 0.000 0.543 56 R N -0.200 120.254 120.500 -0.077 0.000 2.083 56 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 56 R C 2.294 178.508 176.300 -0.143 0.000 1.137 56 R CA 1.303 57.322 56.100 -0.134 0.000 0.951 56 R CB -0.897 29.369 30.300 -0.057 0.000 0.851 56 R HN 0.372 nan 8.270 nan 0.000 0.434 57 F N 0.242 120.120 119.950 -0.121 0.000 2.075 57 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 57 F C 2.412 178.160 175.800 -0.085 0.000 1.113 57 F CA 2.050 60.004 58.000 -0.077 0.000 1.218 57 F CB -0.889 38.085 39.000 -0.044 0.000 0.984 57 F HN 0.185 nan 8.300 nan 0.000 0.472 58 G N -0.903 107.978 108.800 0.135 0.000 2.476 58 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 58 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 58 G C 1.838 176.613 174.900 -0.209 0.000 1.164 58 G CA 1.233 46.401 45.100 0.113 0.000 0.768 58 G HN 0.416 nan 8.290 nan 0.000 0.560 59 S N 1.249 116.441 115.700 -0.847 0.000 2.353 59 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 59 S C 2.829 177.257 174.600 -0.287 0.000 1.035 59 S CA 1.509 59.252 58.200 -0.762 0.000 1.025 59 S CB -0.674 62.067 63.200 -0.766 0.000 0.902 59 S HN 0.669 nan 8.310 nan 0.000 0.440 60 A N 0.843 123.502 122.820 -0.269 0.000 1.869 60 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 60 A C 1.998 179.495 177.584 -0.144 0.000 1.203 60 A CA 2.084 53.983 52.037 -0.230 0.000 0.638 60 A CB -1.273 17.515 19.000 -0.353 0.000 0.831 60 A HN 0.535 nan 8.150 nan 0.000 0.450 61 Y N -0.231 119.962 120.300 -0.178 0.000 2.097 61 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 61 Y C 2.263 178.155 175.900 -0.013 0.000 1.152 61 Y CA 1.894 59.956 58.100 -0.063 0.000 1.136 61 Y CB -0.402 38.081 38.460 0.038 0.000 0.975 61 Y HN 0.304 nan 8.280 nan 0.000 0.498 62 L N -0.307 121.066 121.223 0.250 0.000 2.012 62 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 62 L C 2.658 179.587 176.870 0.097 0.000 1.073 62 L CA 1.856 56.819 54.840 0.205 0.000 0.748 62 L CB -0.333 41.872 42.059 0.243 0.000 0.891 62 L HN 0.134 nan 8.230 nan 0.000 0.431 63 R N 0.362 120.878 120.500 0.026 0.000 2.091 63 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 63 R C 2.081 178.360 176.300 -0.035 0.000 1.136 63 R CA 1.841 57.934 56.100 -0.011 0.000 0.959 63 R CB -0.764 29.500 30.300 -0.060 0.000 0.856 63 R HN 0.489 nan 8.270 nan 0.000 0.437 64 A N -0.232 122.538 122.820 -0.083 0.000 2.070 64 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 64 A C 1.955 179.484 177.584 -0.092 0.000 1.159 64 A CA 1.500 53.457 52.037 -0.134 0.000 0.656 64 A CB -0.406 18.433 19.000 -0.269 0.000 0.800 64 A HN 0.424 nan 8.150 nan 0.000 0.453 65 M N -1.650 117.938 119.600 -0.021 0.000 2.561 65 M HA 0.181 4.661 4.480 -0.000 0.000 0.238 65 M C 1.402 177.720 176.300 0.031 0.000 1.131 65 M CA 0.826 56.145 55.300 0.031 0.000 1.046 65 M CB 0.371 33.044 32.600 0.122 0.000 1.532 65 M HN 0.601 nan 8.290 nan 0.000 0.497 66 G N -0.052 108.759 108.800 0.017 0.000 2.195 66 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.224 66 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.224 66 G C 0.357 175.277 174.900 0.033 0.000 0.990 66 G CA -0.361 44.749 45.100 0.017 0.000 0.639 66 G HN 0.601 nan 8.290 nan 0.000 0.514 67 G N -0.364 108.469 108.800 0.056 0.000 2.572 67 G HA2 0.541 4.501 3.960 -0.000 0.000 0.261 67 G HA3 0.541 4.501 3.960 -0.000 0.000 0.261 67 G C -0.014 174.940 174.900 0.090 0.000 1.197 67 G CA 0.095 45.242 45.100 0.078 0.000 0.870 67 G HN 0.553 nan 8.290 nan 0.000 0.548 68 R N 0.146 120.720 120.500 0.124 0.000 2.407 68 R HA 0.506 4.846 4.340 -0.000 0.000 0.303 68 R C -0.397 176.088 176.300 0.309 0.000 0.981 68 R CA -0.560 55.647 56.100 0.178 0.000 0.905 68 R CB 1.035 31.406 30.300 0.118 0.000 1.099 68 R HN 0.680 nan 8.270 nan 0.000 0.459 69 Q N 3.077 123.053 119.800 0.295 0.000 2.544 69 Q HA 0.607 4.947 4.340 -0.000 0.000 0.291 69 Q C -1.865 174.086 176.000 -0.081 0.000 1.068 69 Q CA -1.024 54.899 55.803 0.199 0.000 0.785 69 Q CB 1.720 30.558 28.738 0.168 0.000 1.481 69 Q HN 0.435 nan 8.270 nan 0.000 0.430 70 L N 0.524 121.581 121.223 -0.277 0.000 2.562 70 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 70 L C -1.920 174.833 176.870 -0.194 0.000 0.949 70 L CA -0.399 54.158 54.840 -0.472 0.000 0.879 70 L CB 1.759 43.127 42.059 -1.151 0.000 1.278 70 L HN 0.865 nan 8.230 nan 0.000 0.404 71 I N 4.894 125.389 120.570 -0.126 0.000 2.488 71 I HA 0.629 4.799 4.170 -0.000 0.000 0.299 71 I C -0.742 175.329 176.117 -0.076 0.000 0.984 71 I CA -1.000 60.270 61.300 -0.050 0.000 1.250 71 I CB 1.922 39.887 38.000 -0.058 0.000 1.389 71 I HN 0.315 nan 8.210 nan 0.000 0.488 72 V N 4.495 124.376 119.914 -0.055 0.000 2.612 72 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 72 V C -0.893 175.172 176.094 -0.049 0.000 1.059 72 V CA -0.597 61.667 62.300 -0.060 0.000 0.886 72 V CB 2.112 33.889 31.823 -0.075 0.000 1.007 72 V HN 0.698 nan 8.190 nan 0.000 0.426 73 D N 2.597 122.961 120.400 -0.059 0.000 2.857 73 D HA 0.402 5.042 4.640 -0.000 0.000 0.227 73 D C 0.608 176.847 176.300 -0.102 0.000 1.192 73 D CA -0.649 53.298 54.000 -0.088 0.000 0.857 73 D CB 2.872 43.603 40.800 -0.115 0.000 1.645 73 D HN 0.389 nan 8.370 nan 0.000 0.482 74 R N 1.380 121.780 120.500 -0.166 0.000 2.115 74 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 74 R C 0.744 176.937 176.300 -0.179 0.000 1.111 74 R CA 0.701 56.685 56.100 -0.195 0.000 0.976 74 R CB 0.221 30.327 30.300 -0.322 0.000 0.870 74 R HN 0.415 nan 8.270 nan 0.000 0.445 75 W N 2.035 123.136 121.300 -0.332 0.000 2.202 75 W HA 0.131 4.791 4.660 -0.000 0.000 0.332 75 W C -1.622 174.577 176.519 -0.533 0.000 1.263 75 W CA -2.342 54.651 57.345 -0.588 0.000 1.223 75 W CB 0.278 29.003 29.460 -1.224 0.000 1.128 75 W HN -0.073 nan 8.180 nan 0.000 0.573 76 P HA -0.006 nan 4.420 nan 0.000 0.255 76 P C -0.694 176.597 177.300 -0.015 0.000 1.357 76 P CA 0.546 63.658 63.100 0.021 0.000 0.839 76 P CB -0.239 31.577 31.700 0.193 0.000 1.356 77 F N -1.948 117.905 119.950 -0.162 0.000 2.645 77 F HA 0.567 5.094 4.527 -0.000 0.000 0.310 77 F C -1.143 174.474 175.800 -0.304 0.000 1.102 77 F CA -2.059 55.747 58.000 -0.322 0.000 0.952 77 F CB 0.460 39.131 39.000 -0.549 0.000 1.326 77 F HN -0.390 nan 8.300 nan 0.000 0.456 78 L N 1.274 122.441 121.223 -0.092 0.000 2.399 78 L HA 0.749 5.089 4.340 -0.000 0.000 0.265 78 L C 0.942 177.909 176.870 0.162 0.000 1.089 78 L CA -0.088 54.692 54.840 -0.100 0.000 0.802 78 L CB 1.233 43.139 42.059 -0.256 0.000 1.180 78 L HN 1.188 nan 8.230 nan 0.000 0.454 79 G N -0.134 108.745 108.800 0.132 0.000 2.545 79 G HA2 0.127 4.087 3.960 -0.000 0.000 0.195 79 G HA3 0.127 4.087 3.960 -0.000 0.000 0.195 79 G C 0.508 175.543 174.900 0.225 0.000 1.009 79 G CA -0.144 45.071 45.100 0.192 0.000 0.703 79 G HN 1.403 nan 8.290 nan 0.000 0.479 80 G N -0.278 108.691 108.800 0.283 0.000 2.693 80 G HA2 0.149 4.109 3.960 -0.000 0.000 0.226 80 G HA3 0.149 4.109 3.960 -0.000 0.000 0.226 80 G C 1.373 176.477 174.900 0.341 0.000 1.354 80 G CA 1.748 47.056 45.100 0.348 0.000 0.873 80 G HN 1.969 nan 8.290 nan 0.000 0.562 81 S N -1.211 114.736 115.700 0.411 0.000 2.368 81 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 81 S C 2.557 177.337 174.600 0.301 0.000 1.030 81 S CA 2.513 60.961 58.200 0.414 0.000 0.999 81 S CB -1.063 62.404 63.200 0.445 0.000 0.844 81 S HN 1.920 nan 8.310 nan 0.000 0.459 82 c N 3.467 122.198 118.600 0.219 0.000 2.375 82 c HA -0.031 4.539 4.570 -0.000 0.000 0.274 82 c C -0.378 173.795 174.090 0.139 0.000 1.190 82 c CA 1.662 58.085 56.329 0.158 0.000 1.775 82 c CB -1.349 41.227 42.510 0.110 0.000 2.067 82 c HN 0.627 nan 8.230 nan 0.000 0.463 83 P HA 0.093 nan 4.420 nan 0.000 0.262 83 P C 0.247 177.616 177.300 0.116 0.000 1.304 83 P CA 1.357 64.495 63.100 0.063 0.000 0.859 83 P CB -0.109 31.568 31.700 -0.038 0.000 1.310 84 H N 1.133 120.285 119.070 0.137 0.000 2.824 84 H HA 0.125 4.681 4.556 -0.000 0.000 0.238 84 H C 0.934 176.524 175.328 0.437 0.000 0.931 84 H CA 1.029 57.166 56.048 0.147 0.000 1.090 84 H CB 0.534 30.216 29.762 -0.133 0.000 1.433 84 H HN 0.050 nan 8.280 nan 0.000 0.437 85 N N -1.027 117.931 118.700 0.431 0.000 1.997 85 N HA 0.272 5.012 4.740 -0.000 0.000 0.225 85 N C 0.016 175.822 175.510 0.493 0.000 1.383 85 N CA 0.424 53.740 53.050 0.444 0.000 0.770 85 N CB 0.367 39.135 38.487 0.468 0.000 1.178 85 N HN 0.224 nan 8.380 nan 0.000 0.515 86 A N 0.553 123.578 122.820 0.340 0.000 3.388 86 A HA 0.432 4.752 4.320 -0.000 0.000 0.200 86 A C 1.717 179.439 177.584 0.230 0.000 1.866 86 A CA 0.510 52.697 52.037 0.250 0.000 1.898 86 A CB -0.833 18.277 19.000 0.185 0.000 1.383 86 A HN 0.255 nan 8.150 nan 0.000 0.410 87 c N -0.469 118.269 118.600 0.229 0.000 2.359 87 c HA -0.096 4.474 4.570 -0.000 0.000 0.277 87 c C 2.518 176.676 174.090 0.113 0.000 1.192 87 c CA 1.016 57.560 56.329 0.359 0.000 1.759 87 c CB -1.831 40.780 42.510 0.167 0.000 2.038 87 c HN 0.444 nan 8.230 nan 0.000 0.448 88 V N 3.344 123.212 119.914 -0.077 0.000 2.218 88 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 88 V C 0.280 176.107 176.094 -0.445 0.000 1.057 88 V CA 3.063 65.236 62.300 -0.212 0.000 1.022 88 V CB -2.238 29.544 31.823 -0.067 0.000 0.645 88 V HN 0.453 nan 8.190 nan 0.000 0.451 89 P HA -0.209 nan 4.420 nan 0.000 0.221 89 P C 1.416 177.831 177.300 -1.475 0.000 1.145 89 P CA 2.260 64.399 63.100 -1.602 0.000 0.795 89 P CB -0.236 30.206 31.700 -2.096 0.000 0.775 90 H N -0.849 117.789 119.070 -0.720 0.000 2.436 90 H HA -0.082 4.474 4.556 -0.000 0.000 0.294 90 H C 1.850 176.900 175.328 -0.463 0.000 1.048 90 H CA 1.557 57.291 56.048 -0.523 0.000 1.353 90 H CB -1.036 28.736 29.762 0.018 0.000 1.414 90 H HN 0.091 nan 8.280 nan 0.000 0.536 91 H N -0.481 118.057 119.070 -0.886 0.000 2.363 91 H HA -0.001 4.555 4.556 -0.000 0.000 0.301 91 H C 2.112 177.068 175.328 -0.619 0.000 1.074 91 H CA 1.327 56.918 56.048 -0.761 0.000 1.354 91 H CB -0.296 29.174 29.762 -0.486 0.000 1.397 91 H HN 0.363 nan 8.280 nan 0.000 0.516 92 L N -0.035 120.866 121.223 -0.537 0.000 2.043 92 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 92 L C 1.707 178.274 176.870 -0.505 0.000 1.075 92 L CA 1.637 56.179 54.840 -0.496 0.000 0.752 92 L CB -0.769 40.939 42.059 -0.586 0.000 0.891 92 L HN 0.276 nan 8.230 nan 0.000 0.432 93 F N -1.377 118.120 119.950 -0.755 0.000 2.186 93 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 93 F C 2.444 177.770 175.800 -0.790 0.000 1.090 93 F CA 0.591 57.866 58.000 -1.207 0.000 1.307 93 F CB -0.426 37.686 39.000 -1.479 0.000 1.019 93 F HN 0.055 nan 8.300 nan 0.000 0.489 94 S N 0.053 115.474 115.700 -0.466 0.000 2.356 94 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 94 S C 1.466 175.883 174.600 -0.305 0.000 1.032 94 S CA 1.437 59.365 58.200 -0.454 0.000 1.005 94 S CB -0.379 62.229 63.200 -0.986 0.000 0.867 94 S HN 0.298 nan 8.310 nan 0.000 0.449 95 D N 1.049 121.266 120.400 -0.305 0.000 2.116 95 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 95 D C 2.099 178.350 176.300 -0.081 0.000 0.998 95 D CA 1.065 54.967 54.000 -0.164 0.000 0.836 95 D CB -0.599 40.112 40.800 -0.149 0.000 0.951 95 D HN 0.372 nan 8.370 nan 0.000 0.449 96 C N 0.883 120.129 119.300 -0.090 0.000 2.425 96 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 96 C C 2.868 177.924 174.990 0.110 0.000 1.280 96 C CA 0.635 59.665 59.018 0.021 0.000 1.744 96 C CB -1.112 26.649 27.740 0.036 0.000 1.989 96 C HN 0.362 nan 8.230 nan 0.000 0.491 97 A N 0.618 123.507 122.820 0.115 0.000 1.902 97 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 97 A C 2.360 180.079 177.584 0.226 0.000 1.181 97 A CA 2.087 54.255 52.037 0.219 0.000 0.623 97 A CB -0.816 18.249 19.000 0.108 0.000 0.818 97 A HN 0.572 nan 8.150 nan 0.000 0.443 98 A N -0.568 122.329 122.820 0.128 0.000 1.872 98 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 98 A C 1.983 179.604 177.584 0.062 0.000 1.187 98 A CA 1.519 53.639 52.037 0.139 0.000 0.614 98 A CB -0.384 18.699 19.000 0.140 0.000 0.826 98 A HN 0.436 nan 8.150 nan 0.000 0.442 99 E N 0.180 120.399 120.200 0.031 0.000 2.047 99 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 99 E C 2.086 178.686 176.600 0.000 0.000 0.987 99 E CA 0.907 57.320 56.400 0.023 0.000 0.799 99 E CB -0.466 29.261 29.700 0.044 0.000 0.752 99 E HN 0.644 nan 8.360 nan 0.000 0.449 100 L N 0.622 121.859 121.223 0.024 0.000 2.083 100 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 100 L C 2.737 179.550 176.870 -0.095 0.000 1.083 100 L CA 0.960 55.792 54.840 -0.013 0.000 0.752 100 L CB -0.355 41.724 42.059 0.035 0.000 0.899 100 L HN 0.192 nan 8.230 nan 0.000 0.433 101 M N -0.498 119.045 119.600 -0.095 0.000 2.086 101 M HA -0.252 4.228 4.480 -0.000 0.000 0.261 101 M C 2.276 178.474 176.300 -0.170 0.000 1.067 101 M CA 1.828 57.009 55.300 -0.200 0.000 1.116 101 M CB -0.011 32.448 32.600 -0.235 0.000 1.348 101 M HN 0.227 nan 8.290 nan 0.000 0.407 102 L N 1.221 122.372 121.223 -0.121 0.000 1.943 102 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 102 L C 2.638 179.166 176.870 -0.570 0.000 1.074 102 L CA 2.556 57.226 54.840 -0.284 0.000 0.759 102 L CB -1.281 40.646 42.059 -0.220 0.000 0.888 102 L HN 0.383 nan 8.230 nan 0.000 0.433 103 A N -0.727 121.751 122.820 -0.570 0.000 1.997 103 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 103 A C 2.406 179.743 177.584 -0.412 0.000 1.172 103 A CA 2.190 53.841 52.037 -0.643 0.000 0.645 103 A CB -0.651 18.234 19.000 -0.192 0.000 0.813 103 A HN 0.574 nan 8.150 nan 0.000 0.454 104 R N -1.646 118.666 120.500 -0.313 0.000 2.127 104 R HA -0.018 4.322 4.340 -0.000 0.000 0.217 104 R C 1.965 178.081 176.300 -0.306 0.000 1.074 104 R CA 1.431 57.385 56.100 -0.244 0.000 0.991 104 R CB -0.417 29.765 30.300 -0.198 0.000 0.895 104 R HN 0.487 nan 8.270 nan 0.000 0.450 105 T N 0.108 114.391 114.554 -0.453 0.000 2.995 105 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 105 T C 0.524 174.717 174.700 -0.845 0.000 1.091 105 T CA 1.009 62.721 62.100 -0.646 0.000 1.128 105 T CB 0.030 68.411 68.868 -0.811 0.000 0.891 105 T HN 0.118 nan 8.240 nan 0.000 0.492 106 F N 1.300 121.062 119.950 -0.314 0.000 2.881 106 F HA 0.388 4.915 4.527 -0.000 0.000 0.343 106 F C 0.830 176.517 175.800 -0.188 0.000 1.233 106 F CA -0.836 57.021 58.000 -0.239 0.000 1.262 106 F CB 0.411 39.291 39.000 -0.200 0.000 0.980 106 F HN -0.090 nan 8.300 nan 0.000 0.506 107 S N 0.677 116.335 115.700 -0.071 0.000 2.575 107 S HA 0.317 4.787 4.470 -0.000 0.000 0.295 107 S C 1.356 175.950 174.600 -0.011 0.000 1.267 107 S CA 1.270 59.446 58.200 -0.040 0.000 1.074 107 S CB 0.326 63.486 63.200 -0.067 0.000 0.829 107 S HN 0.963 nan 8.310 nan 0.000 0.497 108 G N 4.123 112.930 108.800 0.012 0.000 2.708 108 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.229 108 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.229 108 G C 0.144 175.006 174.900 -0.064 0.000 1.236 108 G CA 0.482 45.571 45.100 -0.017 0.000 0.749 108 G HN 0.799 nan 8.290 nan 0.000 0.515 109 Q N 0.439 120.165 119.800 -0.124 0.000 2.386 109 Q HA 0.434 4.774 4.340 -0.000 0.000 0.282 109 Q C 1.094 176.849 176.000 -0.408 0.000 1.050 109 Q CA 0.446 56.001 55.803 -0.414 0.000 0.918 109 Q CB 0.137 28.505 28.738 -0.618 0.000 1.266 109 Q HN 0.705 nan 8.270 nan 0.000 0.423 110 Y N -1.529 118.716 120.300 -0.092 0.000 2.845 110 Y HA -0.413 4.137 4.550 -0.000 0.000 0.468 110 Y C 0.876 176.688 175.900 -0.147 0.000 1.163 110 Y CA 1.279 59.289 58.100 -0.149 0.000 2.636 110 Y CB -1.284 36.948 38.460 -0.380 0.000 1.194 110 Y HN 0.918 nan 8.280 nan 0.000 0.626 111 W N -0.137 121.056 121.300 -0.178 0.000 3.400 111 W HA 0.583 5.243 4.660 0.000 0.000 0.347 111 W C -0.984 175.376 176.519 -0.265 0.000 1.218 111 W CA -0.895 56.302 57.345 -0.247 0.000 1.837 111 W CB -0.445 28.829 29.460 -0.310 0.000 1.067 111 W HN 0.063 nan 8.180 nan 0.000 0.701 112 F N 4.797 124.538 119.950 -0.348 0.000 2.405 112 F HA 0.422 4.949 4.527 -0.000 0.000 0.355 112 F C -1.447 174.287 175.800 -0.110 0.000 1.121 112 F CA -3.470 54.367 58.000 -0.272 0.000 1.112 112 F CB 0.454 39.267 39.000 -0.311 0.000 1.126 112 F HN -0.241 nan 8.300 nan 0.000 0.481 113 P HA -0.008 nan 4.420 nan 0.000 0.272 113 P C -0.654 176.676 177.300 0.050 0.000 1.223 113 P CA -0.305 62.843 63.100 0.081 0.000 0.784 113 P CB 0.950 32.700 31.700 0.082 0.000 0.923 114 D N 1.872 122.286 120.400 0.023 0.000 2.401 114 D HA 0.026 4.666 4.640 -0.000 0.000 0.254 114 D C 0.990 177.287 176.300 -0.006 0.000 1.192 114 D CA 0.091 54.091 54.000 0.001 0.000 0.885 114 D CB 0.245 41.042 40.800 -0.005 0.000 1.147 114 D HN 0.070 nan 8.370 nan 0.000 0.478 115 M N 2.013 121.598 119.600 -0.025 0.000 2.441 115 M HA 0.048 4.528 4.480 -0.000 0.000 0.244 115 M C 0.391 176.669 176.300 -0.037 0.000 1.122 115 M CA 0.188 55.468 55.300 -0.034 0.000 1.041 115 M CB -0.915 31.650 32.600 -0.059 0.000 1.438 115 M HN 0.299 nan 8.290 nan 0.000 0.484 116 T N 2.478 117.011 114.554 -0.035 0.000 2.866 116 T HA 0.001 4.351 4.350 -0.000 0.000 0.293 116 T C 0.860 175.544 174.700 -0.027 0.000 1.005 116 T CA 0.523 62.604 62.100 -0.033 0.000 1.162 116 T CB 0.227 69.078 68.868 -0.028 0.000 0.968 116 T HN 0.467 nan 8.240 nan 0.000 0.530 117 E N -1.249 118.934 120.200 -0.029 0.000 3.975 117 E HA -0.220 4.130 4.350 -0.000 0.000 0.342 117 E C 0.295 176.879 176.600 -0.027 0.000 0.677 117 E CA 1.331 57.716 56.400 -0.025 0.000 1.238 117 E CB -0.609 29.079 29.700 -0.019 0.000 1.665 117 E HN 0.519 nan 8.360 nan 0.000 0.429 118 K N 1.727 122.110 120.400 -0.028 0.000 2.312 118 K HA 0.319 4.639 4.320 -0.000 0.000 0.287 118 K C -0.723 175.855 176.600 -0.038 0.000 1.062 118 K CA -0.184 56.087 56.287 -0.027 0.000 0.934 118 K CB 1.223 33.712 32.500 -0.020 0.000 1.027 118 K HN 0.126 nan 8.250 nan 0.000 0.478 119 V N 3.370 123.259 119.914 -0.042 0.000 2.448 119 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 119 V C -0.498 175.560 176.094 -0.059 0.000 1.025 119 V CA -0.935 61.328 62.300 -0.061 0.000 0.859 119 V CB 1.561 33.340 31.823 -0.073 0.000 0.988 119 V HN 0.445 nan 8.190 nan 0.000 0.431 120 V N 4.435 124.311 119.914 -0.064 0.000 2.881 120 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 120 V C 1.402 177.452 176.094 -0.074 0.000 1.070 120 V CA 0.466 62.740 62.300 -0.043 0.000 1.074 120 V CB 1.314 33.133 31.823 -0.008 0.000 1.012 120 V HN 1.187 nan 8.190 nan 0.000 0.482 121 G N 2.382 111.155 108.800 -0.044 0.000 2.360 121 G HA2 0.374 4.334 3.960 -0.000 0.000 0.279 121 G HA3 0.374 4.334 3.960 -0.000 0.000 0.279 121 G C 0.710 175.578 174.900 -0.053 0.000 1.189 121 G CA -0.318 44.742 45.100 -0.066 0.000 0.941 121 G HN 0.703 nan 8.290 nan 0.000 0.445 122 I N 1.898 122.384 120.570 -0.141 0.000 2.133 122 I HA -0.157 4.013 4.170 -0.000 0.000 0.238 122 I C 2.776 178.868 176.117 -0.042 0.000 1.074 122 I CA 1.195 62.431 61.300 -0.106 0.000 1.342 122 I CB -0.127 37.682 38.000 -0.317 0.000 1.053 122 I HN 0.585 nan 8.210 nan 0.000 0.404 123 K N 1.216 121.542 120.400 -0.125 0.000 2.077 123 K HA -0.319 4.001 4.320 -0.000 0.000 0.213 123 K C 2.103 178.716 176.600 0.022 0.000 1.051 123 K CA 2.224 58.472 56.287 -0.064 0.000 0.929 123 K CB -0.217 32.228 32.500 -0.091 0.000 0.715 123 K HN 0.263 nan 8.250 nan 0.000 0.451 124 E N -0.131 120.081 120.200 0.021 0.000 2.130 124 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 124 E C 1.904 178.557 176.600 0.087 0.000 0.998 124 E CA 1.437 57.866 56.400 0.048 0.000 0.806 124 E CB 0.014 29.735 29.700 0.034 0.000 0.738 124 E HN 0.296 nan 8.360 nan 0.000 0.459 125 V N 0.312 120.298 119.914 0.120 0.000 2.346 125 V HA -0.137 3.983 4.120 -0.000 0.000 0.244 125 V C 2.351 178.596 176.094 0.253 0.000 1.037 125 V CA 1.666 64.068 62.300 0.170 0.000 1.029 125 V CB 0.268 32.211 31.823 0.200 0.000 0.663 125 V HN 0.364 nan 8.190 nan 0.000 0.454 126 V N -0.261 119.820 119.914 0.278 0.000 2.913 126 V HA -0.158 3.962 4.120 -0.000 0.000 0.260 126 V C 2.069 178.341 176.094 0.296 0.000 1.098 126 V CA 2.597 65.134 62.300 0.394 0.000 1.121 126 V CB -0.812 31.208 31.823 0.329 0.000 0.714 126 V HN 0.623 nan 8.190 nan 0.000 0.487 127 D N 0.049 120.558 120.400 0.182 0.000 2.149 127 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 127 D C 1.898 178.260 176.300 0.103 0.000 0.972 127 D CA 1.539 55.612 54.000 0.122 0.000 0.835 127 D CB -0.061 40.788 40.800 0.082 0.000 0.966 127 D HN 0.538 nan 8.370 nan 0.000 0.476 128 L N 0.077 121.372 121.223 0.120 0.000 2.046 128 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 128 L C 2.099 179.024 176.870 0.091 0.000 1.077 128 L CA 1.382 56.273 54.840 0.086 0.000 0.747 128 L CB -0.757 41.353 42.059 0.085 0.000 0.896 128 L HN 0.008 nan 8.230 nan 0.000 0.432 129 F N 0.623 120.567 119.950 -0.009 0.000 2.043 129 F HA -0.314 4.213 4.527 -0.000 0.000 0.297 129 F C 2.548 178.309 175.800 -0.065 0.000 1.121 129 F CA 1.989 59.950 58.000 -0.064 0.000 1.199 129 F CB -0.231 38.730 39.000 -0.065 0.000 0.968 129 F HN 0.007 nan 8.300 nan 0.000 0.478 130 R N 0.613 120.967 120.500 -0.244 0.000 2.117 130 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 130 R C 2.291 178.447 176.300 -0.239 0.000 1.143 130 R CA 1.246 57.149 56.100 -0.327 0.000 0.968 130 R CB -1.059 29.196 30.300 -0.076 0.000 0.863 130 R HN 0.450 nan 8.270 nan 0.000 0.444 131 A N 0.358 123.100 122.820 -0.130 0.000 2.125 131 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 131 A C 1.965 179.481 177.584 -0.113 0.000 1.156 131 A CA 1.616 53.602 52.037 -0.085 0.000 0.671 131 A CB -0.192 18.788 19.000 -0.034 0.000 0.794 131 A HN 0.499 nan 8.150 nan 0.000 0.459 132 G N -0.924 107.767 108.800 -0.182 0.000 2.989 132 G HA2 0.120 4.080 3.960 -0.000 0.000 0.221 132 G HA3 0.120 4.080 3.960 -0.000 0.000 0.221 132 G C 1.254 175.993 174.900 -0.268 0.000 1.050 132 G CA 0.432 45.429 45.100 -0.172 0.000 0.913 132 G HN 0.581 nan 8.290 nan 0.000 0.587 133 R N 0.771 120.996 120.500 -0.459 0.000 2.211 133 R HA -0.042 4.298 4.340 -0.000 0.000 0.240 133 R C 1.429 177.384 176.300 -0.574 0.000 1.144 133 R CA 1.486 57.217 56.100 -0.615 0.000 0.992 133 R CB -0.420 29.248 30.300 -1.055 0.000 0.869 133 R HN 0.100 nan 8.270 nan 0.000 0.462 134 N N 0.705 119.224 118.700 -0.301 0.000 2.459 134 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 134 N C 1.715 177.172 175.510 -0.088 0.000 1.046 134 N CA 1.161 54.147 53.050 -0.107 0.000 0.904 134 N CB -0.108 38.391 38.487 0.020 0.000 0.964 134 N HN 0.501 nan 8.380 nan 0.000 0.444 135 G N 2.197 110.916 108.800 -0.135 0.000 2.453 135 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 135 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 135 G C -0.705 174.145 174.900 -0.085 0.000 1.201 135 G CA 0.513 45.567 45.100 -0.078 0.000 0.784 135 G HN 0.300 nan 8.290 nan 0.000 0.545 136 P HA -0.133 nan 4.420 nan 0.000 0.216 136 P C 1.521 178.761 177.300 -0.101 0.000 1.153 136 P CA 1.297 64.303 63.100 -0.157 0.000 0.858 136 P CB -0.092 31.464 31.700 -0.241 0.000 0.789 137 H N -0.802 118.168 119.070 -0.166 0.000 2.265 137 H HA -0.086 4.470 4.556 -0.000 0.000 0.295 137 H C 2.289 177.579 175.328 -0.063 0.000 1.084 137 H CA 1.994 57.929 56.048 -0.188 0.000 1.261 137 H CB -1.362 28.188 29.762 -0.353 0.000 1.360 137 H HN 0.119 nan 8.280 nan 0.000 0.487 138 G N 0.700 109.599 108.800 0.164 0.000 2.469 138 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 138 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 138 G C 1.950 176.931 174.900 0.136 0.000 1.136 138 G CA 1.156 46.390 45.100 0.222 0.000 0.759 138 G HN 0.365 nan 8.290 nan 0.000 0.562 139 I N -0.250 120.371 120.570 0.086 0.000 2.202 139 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 139 I C 2.694 178.853 176.117 0.070 0.000 1.091 139 I CA 1.273 62.633 61.300 0.100 0.000 1.368 139 I CB -0.234 37.792 38.000 0.044 0.000 1.058 139 I HN 0.189 nan 8.210 nan 0.000 0.410 140 M N 1.353 120.953 119.600 0.001 0.000 2.073 140 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 140 M C 1.830 178.036 176.300 -0.156 0.000 1.070 140 M CA 2.108 57.377 55.300 -0.053 0.000 1.103 140 M CB -0.783 31.802 32.600 -0.024 0.000 1.321 140 M HN 0.164 nan 8.290 nan 0.000 0.405 141 N N -1.242 117.297 118.700 -0.268 0.000 2.058 141 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 141 N C 1.724 176.897 175.510 -0.561 0.000 1.037 141 N CA 1.555 54.246 53.050 -0.598 0.000 0.848 141 N CB -0.416 37.440 38.487 -1.051 0.000 1.021 141 N HN 0.413 nan 8.380 nan 0.000 0.422 142 F N 2.353 121.949 119.950 -0.589 0.000 2.069 142 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 142 F C 2.783 178.549 175.800 -0.056 0.000 1.113 142 F CA 1.613 59.497 58.000 -0.193 0.000 1.214 142 F CB -0.494 38.573 39.000 0.111 0.000 0.978 142 F HN 0.058 nan 8.300 nan 0.000 0.474 143 Q N 0.270 120.019 119.800 -0.085 0.000 2.045 143 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 143 Q C 2.306 178.169 176.000 -0.228 0.000 0.991 143 Q CA 2.521 58.225 55.803 -0.164 0.000 0.851 143 Q CB -0.488 28.268 28.738 0.029 0.000 0.911 143 Q HN 0.506 nan 8.270 nan 0.000 0.418 144 S N 0.674 116.275 115.700 -0.165 0.000 2.359 144 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 144 S C 1.822 176.376 174.600 -0.077 0.000 1.035 144 S CA 1.736 59.869 58.200 -0.112 0.000 1.018 144 S CB -0.246 62.899 63.200 -0.091 0.000 0.876 144 S HN 0.401 nan 8.310 nan 0.000 0.448 145 K N 0.600 120.957 120.400 -0.072 0.000 2.044 145 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 145 K C 1.838 178.337 176.600 -0.169 0.000 1.049 145 K CA 1.020 57.233 56.287 -0.123 0.000 0.945 145 K CB 0.019 32.449 32.500 -0.117 0.000 0.724 145 K HN 0.116 nan 8.250 nan 0.000 0.440 146 E N 0.727 120.759 120.200 -0.281 0.000 2.076 146 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 146 E C 2.103 178.547 176.600 -0.259 0.000 0.979 146 E CA 1.175 57.391 56.400 -0.306 0.000 0.807 146 E CB 0.061 29.401 29.700 -0.599 0.000 0.761 146 E HN 0.462 nan 8.360 nan 0.000 0.454 147 Q N -0.057 119.570 119.800 -0.289 0.000 2.200 147 Q HA 0.157 4.497 4.340 -0.000 0.000 0.197 147 Q C 2.198 178.115 176.000 -0.137 0.000 0.953 147 Q CA 0.456 56.151 55.803 -0.179 0.000 0.851 147 Q CB 0.254 28.901 28.738 -0.152 0.000 0.938 147 Q HN 0.174 nan 8.270 nan 0.000 0.488 148 L N 1.013 122.149 121.223 -0.145 0.000 2.591 148 L HA 0.067 4.407 4.340 -0.000 0.000 0.228 148 L C -0.024 176.780 176.870 -0.111 0.000 1.133 148 L CA -0.109 54.655 54.840 -0.127 0.000 0.880 148 L CB -0.123 41.853 42.059 -0.138 0.000 1.033 148 L HN 0.285 nan 8.230 nan 0.000 0.450 149 N N 0.279 118.911 118.700 -0.113 0.000 2.678 149 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 149 N C 0.118 175.568 175.510 -0.099 0.000 1.136 149 N CA 0.805 53.795 53.050 -0.100 0.000 0.757 149 N CB -1.467 36.973 38.487 -0.078 0.000 1.135 149 N HN 0.340 nan 8.380 nan 0.000 0.565 150 L N 0.943 122.108 121.223 -0.097 0.000 2.461 150 L HA 0.092 4.431 4.340 -0.000 0.000 0.272 150 L C 0.954 177.746 176.870 -0.131 0.000 1.197 150 L CA 0.602 55.395 54.840 -0.078 0.000 0.836 150 L CB 0.311 42.344 42.059 -0.043 0.000 1.105 150 L HN 0.008 nan 8.230 nan 0.000 0.477 151 E N 1.631 121.761 120.200 -0.118 0.000 2.179 151 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 151 E C -1.498 174.996 176.600 -0.176 0.000 0.945 151 E CA -0.476 55.789 56.400 -0.225 0.000 0.792 151 E CB 1.850 31.494 29.700 -0.094 0.000 1.125 151 E HN 0.413 nan 8.360 nan 0.000 0.397 152 Y N -0.268 119.894 120.300 -0.230 0.000 2.725 152 Y HA 0.671 5.221 4.550 -0.000 0.000 0.333 152 Y C -1.408 174.352 175.900 -0.233 0.000 1.242 152 Y CA -1.428 56.531 58.100 -0.235 0.000 1.059 152 Y CB 1.091 39.429 38.460 -0.202 0.000 1.306 152 Y HN 0.323 nan 8.280 nan 0.000 0.454 153 I N 2.931 123.588 120.570 0.145 0.000 2.529 153 I HA 0.407 4.577 4.170 -0.000 0.000 0.284 153 I C -1.278 174.910 176.117 0.118 0.000 1.088 153 I CA -0.514 60.853 61.300 0.112 0.000 1.062 153 I CB 1.732 39.755 38.000 0.039 0.000 1.218 153 I HN 0.492 nan 8.210 nan 0.000 0.442 154 L N 4.792 126.111 121.223 0.160 0.000 2.322 154 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 154 L C 0.448 177.378 176.870 0.099 0.000 1.012 154 L CA -0.933 53.945 54.840 0.063 0.000 0.815 154 L CB 1.293 43.356 42.059 0.007 0.000 1.295 154 L HN 0.695 nan 8.230 nan 0.000 0.438 155 N N 0.544 119.269 118.700 0.041 0.000 2.746 155 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 155 N C -1.086 174.462 175.510 0.064 0.000 1.055 155 N CA 0.587 53.675 53.050 0.063 0.000 0.699 155 N CB -0.650 37.918 38.487 0.134 0.000 0.919 155 N HN 0.779 nan 8.380 nan 0.000 0.548 156 C N 1.349 120.666 119.300 0.027 0.000 3.018 156 C HA 0.475 4.935 4.460 -0.000 0.000 0.413 156 C C -2.630 172.361 174.990 0.001 0.000 1.015 156 C CA -1.165 57.874 59.018 0.034 0.000 1.233 156 C CB 1.067 28.854 27.740 0.079 0.000 1.630 156 C HN 0.436 nan 8.230 nan 0.000 0.532 157 P HA 0.308 nan 4.420 nan 0.000 0.268 157 P C -0.240 177.058 177.300 -0.003 0.000 1.205 157 P CA 0.481 63.562 63.100 -0.031 0.000 0.771 157 P CB 0.861 32.540 31.700 -0.035 0.000 0.858 158 A N 4.260 127.073 122.820 -0.012 0.000 2.363 158 A HA 0.339 4.659 4.320 -0.000 0.000 0.270 158 A C 0.160 177.754 177.584 0.017 0.000 1.121 158 A CA -0.470 51.571 52.037 0.007 0.000 0.800 158 A CB 0.149 19.143 19.000 -0.010 0.000 1.052 158 A HN 0.465 nan 8.150 nan 0.000 0.493 159 K N 2.498 122.923 120.400 0.043 0.000 2.473 159 K HA 0.395 4.715 4.320 -0.000 0.000 0.246 159 K C -1.230 175.400 176.600 0.050 0.000 1.011 159 K CA -0.504 55.808 56.287 0.042 0.000 0.984 159 K CB 1.665 34.197 32.500 0.053 0.000 1.250 159 K HN 0.335 nan 8.250 nan 0.000 0.454 160 V N 5.353 125.285 119.914 0.030 0.000 2.381 160 V HA -0.037 4.082 4.120 -0.000 0.000 0.257 160 V C 1.609 177.721 176.094 0.030 0.000 1.057 160 V CA -0.025 62.293 62.300 0.029 0.000 1.013 160 V CB -0.318 31.510 31.823 0.009 0.000 1.069 160 V HN 0.740 nan 8.190 nan 0.000 0.484 161 I N 3.383 123.980 120.570 0.046 0.000 2.202 161 I HA -0.022 4.148 4.170 -0.000 0.000 0.242 161 I C 1.085 177.221 176.117 0.031 0.000 1.091 161 I CA 1.426 62.751 61.300 0.042 0.000 1.368 161 I CB -0.637 37.396 38.000 0.055 0.000 1.058 161 I HN 0.894 nan 8.210 nan 0.000 0.410 162 D N -2.352 118.068 120.400 0.033 0.000 3.309 162 D HA -0.010 4.630 4.640 -0.000 0.000 0.335 162 D C 0.519 176.811 176.300 -0.015 0.000 1.393 162 D CA -0.476 53.534 54.000 0.016 0.000 0.963 162 D CB 0.026 40.847 40.800 0.036 0.000 1.431 162 D HN -0.176 nan 8.370 nan 0.000 0.583 163 N N -1.598 117.066 118.700 -0.059 0.000 2.309 163 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 163 N C 0.553 175.843 175.510 -0.366 0.000 1.018 163 N CA 1.551 54.469 53.050 -0.220 0.000 0.876 163 N CB -0.027 38.290 38.487 -0.284 0.000 0.972 163 N HN 0.398 nan 8.380 nan 0.000 0.434 164 H N -2.240 116.858 119.070 0.047 0.000 3.078 164 H HA 0.235 4.791 4.556 -0.000 0.000 0.263 164 H C -0.278 175.101 175.328 0.085 0.000 1.177 164 H CA 0.352 56.437 56.048 0.063 0.000 1.128 164 H CB 0.370 30.166 29.762 0.057 0.000 1.623 164 H HN 0.227 nan 8.280 nan 0.000 0.592 165 T N -0.857 113.793 114.554 0.160 0.000 2.916 165 T HA 0.641 4.991 4.350 -0.000 0.000 0.298 165 T C -0.367 174.414 174.700 0.136 0.000 1.031 165 T CA -0.688 61.506 62.100 0.158 0.000 0.993 165 T CB 2.457 71.402 68.868 0.129 0.000 1.045 165 T HN -0.130 nan 8.240 nan 0.000 0.454 166 V N 1.688 121.717 119.914 0.192 0.000 3.040 166 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 166 V C -0.505 175.765 176.094 0.293 0.000 1.115 166 V CA -0.938 61.472 62.300 0.183 0.000 0.998 166 V CB 2.079 33.980 31.823 0.130 0.000 1.042 166 V HN 1.068 nan 8.190 nan 0.000 0.433 167 E N 1.091 121.432 120.200 0.235 0.000 2.266 167 E HA 0.818 5.168 4.350 -0.000 0.000 0.268 167 E C -1.159 175.606 176.600 0.275 0.000 0.879 167 E CA -0.546 56.016 56.400 0.270 0.000 0.762 167 E CB 2.289 32.071 29.700 0.135 0.000 1.199 167 E HN 1.010 nan 8.360 nan 0.000 0.422 168 A N 1.770 124.827 122.820 0.394 0.000 2.599 168 A HA 0.613 4.933 4.320 -0.000 0.000 0.294 168 A C -0.168 177.616 177.584 0.333 0.000 1.055 168 A CA 0.113 52.334 52.037 0.306 0.000 0.683 168 A CB 0.899 20.032 19.000 0.221 0.000 1.278 168 A HN 1.320 nan 8.150 nan 0.000 0.412 169 A N -0.216 122.726 122.820 0.203 0.000 2.829 169 A HA 0.259 4.579 4.320 -0.000 0.000 0.267 169 A C 2.125 179.736 177.584 0.045 0.000 1.370 169 A CA 2.442 54.553 52.037 0.123 0.000 0.900 169 A CB -1.846 17.237 19.000 0.139 0.000 1.044 169 A HN 3.199 nan 8.150 nan 0.000 0.691 170 G N -2.932 105.909 108.800 0.068 0.000 2.159 170 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.256 170 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.256 170 G C 0.099 174.989 174.900 -0.016 0.000 0.977 170 G CA 1.482 46.593 45.100 0.019 0.000 0.652 170 G HN 1.152 nan 8.290 nan 0.000 0.531 171 K N -0.891 119.503 120.400 -0.010 0.000 2.245 171 K HA 0.835 5.155 4.320 -0.000 0.000 0.234 171 K C -0.200 176.243 176.600 -0.262 0.000 1.021 171 K CA -0.731 55.447 56.287 -0.181 0.000 0.898 171 K CB 2.259 34.579 32.500 -0.300 0.000 1.163 171 K HN 0.452 nan 8.250 nan 0.000 0.459 172 V N 2.319 121.965 119.914 -0.446 0.000 2.495 172 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 172 V C -1.695 174.094 176.094 -0.508 0.000 1.031 172 V CA -0.568 61.551 62.300 -0.301 0.000 0.871 172 V CB 0.547 32.300 31.823 -0.115 0.000 0.988 172 V HN 0.541 nan 8.190 nan 0.000 0.432 173 F N 4.769 124.790 119.950 0.117 0.000 2.532 173 F HA 0.714 5.241 4.527 -0.000 0.000 0.321 173 F C 0.059 175.954 175.800 0.158 0.000 1.089 173 F CA -0.828 57.272 58.000 0.166 0.000 0.926 173 F CB 2.088 41.206 39.000 0.197 0.000 1.168 173 F HN 0.239 nan 8.300 nan 0.000 0.459 174 K N 1.576 122.193 120.400 0.360 0.000 2.324 174 K HA 0.879 5.199 4.320 -0.000 0.000 0.253 174 K C -1.255 175.532 176.600 0.311 0.000 0.932 174 K CA -0.642 55.804 56.287 0.266 0.000 0.799 174 K CB 2.241 34.835 32.500 0.158 0.000 1.154 174 K HN 0.722 nan 8.250 nan 0.000 0.425 175 A N 2.164 125.152 122.820 0.281 0.000 2.455 175 A HA 0.326 4.646 4.320 -0.000 0.000 0.300 175 A C 0.024 177.767 177.584 0.265 0.000 1.040 175 A CA -0.784 51.419 52.037 0.276 0.000 0.697 175 A CB 1.088 20.238 19.000 0.250 0.000 1.265 175 A HN 0.786 nan 8.150 nan 0.000 0.407 176 K N 0.624 121.150 120.400 0.210 0.000 2.286 176 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 176 K C 0.184 176.939 176.600 0.258 0.000 1.045 176 K CA 1.287 57.698 56.287 0.206 0.000 0.935 176 K CB -0.032 32.545 32.500 0.128 0.000 0.737 176 K HN 0.654 nan 8.250 nan 0.000 0.460 177 N N -0.532 118.277 118.700 0.181 0.000 2.610 177 N HA 0.368 5.108 4.740 -0.000 0.000 0.264 177 N C -1.418 174.110 175.510 0.030 0.000 1.348 177 N CA -0.570 52.551 53.050 0.118 0.000 0.819 177 N CB 2.065 40.608 38.487 0.093 0.000 1.521 177 N HN -0.142 nan 8.380 nan 0.000 0.497 178 L N 1.478 122.704 121.223 0.005 0.000 2.386 178 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 178 L C -0.767 176.059 176.870 -0.073 0.000 0.993 178 L CA -0.726 54.075 54.840 -0.065 0.000 0.819 178 L CB 2.500 44.530 42.059 -0.048 0.000 1.294 178 L HN 0.478 nan 8.230 nan 0.000 0.414 179 I N 4.470 124.892 120.570 -0.247 0.000 2.476 179 I HA 0.333 4.503 4.170 -0.000 0.000 0.281 179 I C -0.955 175.065 176.117 -0.161 0.000 1.040 179 I CA -0.485 60.664 61.300 -0.252 0.000 1.094 179 I CB 1.080 38.693 38.000 -0.645 0.000 1.219 179 I HN 0.484 nan 8.210 nan 0.000 0.450 180 L N 7.925 129.128 121.223 -0.034 0.000 2.361 180 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 180 L C 0.592 177.486 176.870 0.039 0.000 1.113 180 L CA -0.116 54.725 54.840 0.002 0.000 0.849 180 L CB 0.948 43.012 42.059 0.009 0.000 1.155 180 L HN 0.767 nan 8.230 nan 0.000 0.452 181 A N 3.621 126.479 122.820 0.062 0.000 3.365 181 A HA 0.406 4.726 4.320 -0.000 0.000 0.258 181 A C 0.442 178.068 177.584 0.071 0.000 0.964 181 A CA -0.269 51.825 52.037 0.094 0.000 0.988 181 A CB 0.612 19.717 19.000 0.175 0.000 1.193 181 A HN 0.508 nan 8.150 nan 0.000 0.508 182 V N 0.130 120.069 119.914 0.042 0.000 3.608 182 V HA 0.300 4.420 4.120 -0.000 0.000 0.269 182 V C 1.677 177.788 176.094 0.028 0.000 1.245 182 V CA 1.377 63.689 62.300 0.020 0.000 1.138 182 V CB -0.758 31.062 31.823 -0.004 0.000 0.841 182 V HN 1.407 nan 8.190 nan 0.000 0.451 183 G N 0.678 109.503 108.800 0.042 0.000 2.641 183 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.254 183 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.254 183 G C 0.001 174.922 174.900 0.034 0.000 1.315 183 G CA -0.074 45.054 45.100 0.046 0.000 0.907 183 G HN 1.272 nan 8.290 nan 0.000 0.572 184 A N -0.817 122.029 122.820 0.044 0.000 2.356 184 A HA 0.950 5.270 4.320 -0.000 0.000 0.323 184 A C 0.523 178.147 177.584 0.067 0.000 1.119 184 A CA 0.640 52.700 52.037 0.038 0.000 0.790 184 A CB 1.639 20.654 19.000 0.025 0.000 1.273 184 A HN 2.371 nan 8.150 nan 0.000 0.452 185 G N 1.141 109.973 108.800 0.052 0.000 2.389 185 G HA2 0.628 4.588 3.960 -0.000 0.000 0.317 185 G HA3 0.628 4.588 3.960 -0.000 0.000 0.317 185 G C -2.632 172.323 174.900 0.092 0.000 1.137 185 G CA -1.716 43.428 45.100 0.073 0.000 0.870 185 G HN 0.554 nan 8.290 nan 0.000 0.496 186 P HA -0.016 nan 4.420 nan 0.000 0.264 186 P C 0.862 178.190 177.300 0.047 0.000 1.173 186 P CA 0.248 63.434 63.100 0.143 0.000 0.761 186 P CB 0.601 32.367 31.700 0.111 0.000 0.794 187 G N 1.568 110.384 108.800 0.027 0.000 2.684 187 G HA2 0.430 4.390 3.960 -0.000 0.000 0.255 187 G HA3 0.430 4.390 3.960 -0.000 0.000 0.255 187 G C -0.337 174.546 174.900 -0.028 0.000 1.219 187 G CA 0.051 45.149 45.100 -0.004 0.000 0.901 187 G HN 0.692 nan 8.290 nan 0.000 0.548 188 T N -1.708 112.826 114.554 -0.033 0.000 2.787 188 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 188 T C -1.777 172.899 174.700 -0.041 0.000 1.221 188 T CA -0.570 61.502 62.100 -0.047 0.000 1.006 188 T CB 1.521 70.363 68.868 -0.043 0.000 1.328 188 T HN 0.435 nan 8.240 nan 0.000 0.509 189 L N 2.405 123.600 121.223 -0.048 0.000 2.333 189 L HA 0.585 4.925 4.340 -0.000 0.000 0.280 189 L C -0.797 176.051 176.870 -0.036 0.000 1.004 189 L CA -0.254 54.562 54.840 -0.039 0.000 0.820 189 L CB 1.609 43.642 42.059 -0.043 0.000 1.247 189 L HN 0.693 nan 8.230 nan 0.000 0.416 190 D N 3.176 123.560 120.400 -0.028 0.000 2.563 190 D HA 0.379 5.019 4.640 -0.000 0.000 0.222 190 D C -1.072 175.213 176.300 -0.024 0.000 1.145 190 D CA 0.533 54.518 54.000 -0.026 0.000 1.001 190 D CB 0.333 41.120 40.800 -0.021 0.000 1.049 190 D HN 0.231 nan 8.370 nan 0.000 0.515 191 V N 3.297 123.193 119.914 -0.029 0.000 2.888 191 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 191 V C -2.437 173.639 176.094 -0.029 0.000 1.114 191 V CA -2.233 60.051 62.300 -0.026 0.000 0.940 191 V CB 2.636 34.443 31.823 -0.026 0.000 1.021 191 V HN 0.254 nan 8.190 nan 0.000 0.426 192 P HA 0.280 nan 4.420 nan 0.000 0.262 192 P C 0.622 177.903 177.300 -0.032 0.000 1.199 192 P CA 1.430 64.514 63.100 -0.027 0.000 0.763 192 P CB 0.834 32.521 31.700 -0.022 0.000 0.790 193 G N 2.350 111.127 108.800 -0.038 0.000 2.218 193 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 193 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 193 G C 0.787 175.651 174.900 -0.060 0.000 0.994 193 G CA 0.015 45.088 45.100 -0.045 0.000 0.637 193 G HN 0.489 nan 8.290 nan 0.000 0.505 194 V N 0.901 120.780 119.914 -0.059 0.000 2.909 194 V HA -0.141 3.978 4.120 -0.000 0.000 0.265 194 V C 1.851 177.888 176.094 -0.095 0.000 1.128 194 V CA 2.814 65.070 62.300 -0.074 0.000 1.149 194 V CB -0.301 31.483 31.823 -0.065 0.000 0.725 194 V HN 0.608 nan 8.190 nan 0.000 0.511 195 N N -0.485 118.163 118.700 -0.088 0.000 2.205 195 N HA 0.252 4.992 4.740 -0.000 0.000 0.201 195 N C 0.701 176.141 175.510 -0.117 0.000 1.128 195 N CA 0.559 53.547 53.050 -0.102 0.000 0.867 195 N CB 0.520 38.961 38.487 -0.076 0.000 0.996 195 N HN 0.509 nan 8.380 nan 0.000 0.503 196 A N 1.603 124.359 122.820 -0.106 0.000 2.587 196 A HA -0.074 4.246 4.320 -0.000 0.000 0.233 196 A C 1.284 178.776 177.584 -0.154 0.000 1.049 196 A CA 0.315 52.289 52.037 -0.105 0.000 0.754 196 A CB 0.332 19.282 19.000 -0.082 0.000 0.977 196 A HN 0.224 nan 8.150 nan 0.000 0.509 197 K N 2.125 122.437 120.400 -0.146 0.000 2.144 197 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 197 K C 1.975 178.418 176.600 -0.262 0.000 1.047 197 K CA 1.866 58.039 56.287 -0.190 0.000 0.927 197 K CB -0.275 32.134 32.500 -0.152 0.000 0.716 197 K HN 0.858 nan 8.250 nan 0.000 0.454 198 G N 1.146 109.858 108.800 -0.146 0.000 2.471 198 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.219 198 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.219 198 G C 0.604 175.419 174.900 -0.142 0.000 1.125 198 G CA 0.116 45.232 45.100 0.027 0.000 0.775 198 G HN 0.051 nan 8.290 nan 0.000 0.548 199 V N 0.401 120.132 119.914 -0.304 0.000 2.843 199 V HA 0.495 4.615 4.120 -0.000 0.000 0.305 199 V C -0.178 175.586 176.094 -0.550 0.000 1.065 199 V CA 0.075 62.189 62.300 -0.310 0.000 1.116 199 V CB 0.583 32.270 31.823 -0.228 0.000 0.968 199 V HN 0.118 nan 8.190 nan 0.000 0.487 200 F N 0.934 120.761 119.950 -0.205 0.000 2.711 200 F HA 0.590 5.117 4.527 -0.000 0.000 0.313 200 F C -0.517 175.035 175.800 -0.413 0.000 1.141 200 F CA -0.995 56.908 58.000 -0.163 0.000 0.941 200 F CB 2.069 41.070 39.000 0.001 0.000 1.349 200 F HN 0.714 nan 8.300 nan 0.000 0.464 201 D N -2.288 118.028 120.400 -0.141 0.000 2.579 201 D HA 0.253 4.893 4.640 -0.000 0.000 0.257 201 D C 0.499 176.656 176.300 -0.238 0.000 1.176 201 D CA -0.585 53.074 54.000 -0.568 0.000 0.914 201 D CB 0.528 41.142 40.800 -0.311 0.000 1.431 201 D HN 0.642 nan 8.370 nan 0.000 0.454 202 H N -0.404 118.539 119.070 -0.212 0.000 2.394 202 H HA -0.169 4.387 4.556 -0.000 0.000 0.297 202 H C 1.484 176.989 175.328 0.296 0.000 1.113 202 H CA 2.666 58.810 56.048 0.160 0.000 1.277 202 H CB -0.291 29.495 29.762 0.039 0.000 1.370 202 H HN 0.400 nan 8.280 nan 0.000 0.506 203 A N -0.317 122.046 122.820 -0.762 0.000 1.887 203 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 203 A C 2.560 180.191 177.584 0.079 0.000 1.198 203 A CA 1.309 53.148 52.037 -0.330 0.000 0.628 203 A CB -1.012 17.755 19.000 -0.388 0.000 0.847 203 A HN 0.545 nan 8.150 nan 0.000 0.449 204 T N -0.387 114.222 114.554 0.092 0.000 2.962 204 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 204 T C 1.717 176.685 174.700 0.446 0.000 1.088 204 T CA 1.390 63.645 62.100 0.258 0.000 1.127 204 T CB -0.447 68.550 68.868 0.216 0.000 0.883 204 T HN 0.252 nan 8.240 nan 0.000 0.493 205 L N 1.937 123.405 121.223 0.409 0.000 2.093 205 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 205 L C 2.121 179.156 176.870 0.274 0.000 1.085 205 L CA 1.509 56.524 54.840 0.292 0.000 0.755 205 L CB -0.485 41.852 42.059 0.463 0.000 0.904 205 L HN 0.281 nan 8.230 nan 0.000 0.435 206 V N -3.853 116.271 119.914 0.349 0.000 3.490 206 V HA 0.205 4.325 4.120 -0.000 0.000 0.315 206 V C 1.075 177.328 176.094 0.265 0.000 1.284 206 V CA 0.685 63.197 62.300 0.352 0.000 1.233 206 V CB -0.412 31.690 31.823 0.465 0.000 1.101 206 V HN 0.469 nan 8.190 nan 0.000 0.425 207 E N 0.057 120.420 120.200 0.273 0.000 2.633 207 E HA 0.239 4.589 4.350 -0.000 0.000 0.214 207 E C 1.056 177.821 176.600 0.275 0.000 0.898 207 E CA 0.245 56.797 56.400 0.253 0.000 1.422 207 E CB 0.699 30.558 29.700 0.263 0.000 1.398 207 E HN 0.689 nan 8.360 nan 0.000 0.752 208 E N 0.114 120.537 120.200 0.372 0.000 2.758 208 E HA 0.156 4.506 4.350 -0.000 0.000 0.215 208 E C -0.669 176.285 176.600 0.590 0.000 0.985 208 E CA -0.136 56.540 56.400 0.459 0.000 1.102 208 E CB 0.920 30.912 29.700 0.487 0.000 1.042 208 E HN -0.073 nan 8.360 nan 0.000 0.480 209 L N 3.070 124.495 121.223 0.335 0.000 2.395 209 L HA 0.101 4.441 4.340 -0.000 0.000 0.268 209 L C 0.298 177.316 176.870 0.246 0.000 1.223 209 L CA 0.196 55.148 54.840 0.187 0.000 1.093 209 L CB 0.016 42.018 42.059 -0.095 0.000 1.349 209 L HN 0.023 nan 8.230 nan 0.000 0.427 210 D N 2.291 122.939 120.400 0.414 0.000 2.395 210 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 210 D C -0.121 176.403 176.300 0.373 0.000 1.146 210 D CA -0.067 54.121 54.000 0.312 0.000 0.830 210 D CB -0.357 40.596 40.800 0.256 0.000 0.958 210 D HN 0.487 nan 8.370 nan 0.000 0.501 211 Y N -2.465 117.897 120.300 0.104 0.000 2.764 211 Y HA 0.639 5.189 4.550 -0.000 0.000 0.331 211 Y C -1.437 174.468 175.900 0.009 0.000 1.280 211 Y CA -1.703 56.435 58.100 0.064 0.000 1.065 211 Y CB 0.834 39.346 38.460 0.086 0.000 1.319 211 Y HN -0.204 nan 8.280 nan 0.000 0.453 212 E N 2.783 122.895 120.200 -0.146 0.000 2.113 212 E HA 0.524 4.874 4.350 -0.000 0.000 0.273 212 E C -2.734 173.635 176.600 -0.386 0.000 0.924 212 E CA -2.499 53.711 56.400 -0.317 0.000 0.764 212 E CB 1.179 30.798 29.700 -0.135 0.000 1.104 212 E HN 0.436 nan 8.360 nan 0.000 0.406 213 P HA 0.088 nan 4.420 nan 0.000 0.271 213 P C -0.037 177.135 177.300 -0.213 0.000 1.228 213 P CA 0.059 62.849 63.100 -0.516 0.000 0.797 213 P CB 0.593 31.628 31.700 -1.108 0.000 0.914 214 G N -0.648 108.112 108.800 -0.066 0.000 2.543 214 G HA2 0.276 4.236 3.960 -0.000 0.000 0.290 214 G HA3 0.276 4.236 3.960 -0.000 0.000 0.290 214 G C 0.928 175.789 174.900 -0.065 0.000 1.310 214 G CA -0.051 45.033 45.100 -0.027 0.000 1.025 214 G HN 0.495 nan 8.290 nan 0.000 0.502 215 S N -1.750 113.930 115.700 -0.034 0.000 2.584 215 S HA 0.066 4.536 4.470 -0.000 0.000 0.240 215 S C 0.749 175.334 174.600 -0.024 0.000 0.975 215 S CA 0.870 59.048 58.200 -0.037 0.000 0.949 215 S CB -0.228 62.959 63.200 -0.021 0.000 0.761 215 S HN 0.456 nan 8.310 nan 0.000 0.536 216 T N 0.960 115.511 114.554 -0.006 0.000 2.909 216 T HA 0.675 5.025 4.350 -0.000 0.000 0.299 216 T C -1.067 173.665 174.700 0.052 0.000 1.073 216 T CA -0.588 61.524 62.100 0.019 0.000 0.999 216 T CB 2.119 71.005 68.868 0.031 0.000 1.098 216 T HN 0.021 nan 8.240 nan 0.000 0.477 217 V N 2.000 121.955 119.914 0.067 0.000 3.007 217 V HA 0.699 4.819 4.120 -0.000 0.000 0.311 217 V C -0.956 175.197 176.094 0.098 0.000 1.120 217 V CA -0.750 61.626 62.300 0.125 0.000 0.980 217 V CB 2.460 34.335 31.823 0.087 0.000 1.033 217 V HN 0.720 nan 8.190 nan 0.000 0.429 218 V N 3.505 123.467 119.914 0.081 0.000 2.531 218 V HA 0.584 4.703 4.120 -0.000 0.000 0.301 218 V C -0.613 175.542 176.094 0.102 0.000 1.034 218 V CA -0.580 61.765 62.300 0.075 0.000 0.865 218 V CB 2.041 33.891 31.823 0.044 0.000 0.995 218 V HN 0.589 nan 8.190 nan 0.000 0.424 219 V N 5.299 125.306 119.914 0.154 0.000 2.495 219 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 219 V C -0.335 175.853 176.094 0.156 0.000 1.031 219 V CA -0.636 61.804 62.300 0.234 0.000 0.871 219 V CB 2.150 34.157 31.823 0.306 0.000 0.988 219 V HN 0.621 nan 8.190 nan 0.000 0.432 220 V N 3.867 123.865 119.914 0.139 0.000 2.347 220 V HA 0.989 5.109 4.120 -0.000 0.000 0.280 220 V C 0.552 176.695 176.094 0.082 0.000 1.021 220 V CA 0.347 62.692 62.300 0.075 0.000 0.847 220 V CB 0.552 32.389 31.823 0.023 0.000 0.990 220 V HN 1.286 nan 8.190 nan 0.000 0.444 221 G N 3.269 112.112 108.800 0.072 0.000 2.351 221 G HA2 0.453 4.413 3.960 -0.000 0.000 0.353 221 G HA3 0.453 4.413 3.960 -0.000 0.000 0.353 221 G C 0.027 174.967 174.900 0.066 0.000 1.358 221 G CA -0.015 45.124 45.100 0.064 0.000 0.995 221 G HN 1.091 nan 8.290 nan 0.000 0.611 222 G N -1.049 107.782 108.800 0.051 0.000 3.738 222 G HA2 0.549 4.509 3.960 -0.000 0.000 0.241 222 G HA3 0.549 4.509 3.960 -0.000 0.000 0.241 222 G C 0.606 175.528 174.900 0.037 0.000 1.068 222 G CA 1.728 46.854 45.100 0.043 0.000 0.899 222 G HN 1.272 nan 8.290 nan 0.000 0.519 223 S N -0.393 115.330 115.700 0.038 0.000 2.521 223 S HA 0.423 4.893 4.470 -0.000 0.000 0.278 223 S C 1.651 176.272 174.600 0.035 0.000 1.140 223 S CA -0.247 57.971 58.200 0.029 0.000 1.028 223 S CB 0.794 64.006 63.200 0.020 0.000 1.203 223 S HN 0.143 nan 8.310 nan 0.000 0.491 224 K N 0.190 120.599 120.400 0.015 0.000 2.037 224 K HA -0.185 4.135 4.320 -0.000 0.000 0.232 224 K C 2.202 178.812 176.600 0.017 0.000 0.957 224 K CA 2.408 58.688 56.287 -0.011 0.000 1.069 224 K CB -1.393 31.058 32.500 -0.082 0.000 0.686 224 K HN 0.901 nan 8.250 nan 0.000 0.547 225 T N -0.159 114.391 114.554 -0.006 0.000 2.701 225 T HA -0.309 4.041 4.350 -0.000 0.000 0.265 225 T C 2.037 176.861 174.700 0.206 0.000 1.032 225 T CA 2.042 64.193 62.100 0.085 0.000 1.158 225 T CB -0.730 68.146 68.868 0.014 0.000 0.854 225 T HN 0.430 nan 8.240 nan 0.000 0.463 226 A N 0.843 123.767 122.820 0.174 0.000 1.877 226 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 226 A C 2.734 180.414 177.584 0.161 0.000 1.186 226 A CA 1.780 53.949 52.037 0.219 0.000 0.620 226 A CB -0.997 18.103 19.000 0.166 0.000 0.822 226 A HN 0.483 nan 8.150 nan 0.000 0.443 227 V N 0.012 119.990 119.914 0.108 0.000 2.548 227 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 227 V C 2.355 178.479 176.094 0.049 0.000 1.055 227 V CA 2.087 64.428 62.300 0.068 0.000 1.065 227 V CB -0.791 31.064 31.823 0.052 0.000 0.681 227 V HN 0.627 nan 8.190 nan 0.000 0.462 228 E N -0.584 119.675 120.200 0.100 0.000 2.017 228 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 228 E C 2.138 178.737 176.600 -0.002 0.000 0.997 228 E CA 1.973 58.436 56.400 0.105 0.000 0.804 228 E CB -0.291 29.520 29.700 0.186 0.000 0.757 228 E HN 0.708 nan 8.360 nan 0.000 0.448 229 Y N 0.199 120.372 120.300 -0.212 0.000 2.373 229 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 229 Y C 2.495 177.950 175.900 -0.742 0.000 1.129 229 Y CA 0.517 58.257 58.100 -0.600 0.000 1.226 229 Y CB -0.263 37.605 38.460 -0.988 0.000 1.000 229 Y HN 0.131 nan 8.280 nan 0.000 0.549 230 G N -0.956 107.779 108.800 -0.110 0.000 2.418 230 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 230 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 230 G C 1.599 176.483 174.900 -0.025 0.000 1.158 230 G CA 1.252 46.380 45.100 0.045 0.000 0.771 230 G HN 0.437 nan 8.290 nan 0.000 0.545 231 C N -0.089 119.138 119.300 -0.122 0.000 2.450 231 C HA 0.106 4.566 4.460 -0.000 0.000 0.279 231 C C 2.386 177.301 174.990 -0.126 0.000 1.335 231 C CA 0.459 59.314 59.018 -0.271 0.000 1.749 231 C CB -1.087 26.258 27.740 -0.659 0.000 1.963 231 C HN 0.486 nan 8.230 nan 0.000 0.501 232 F N 1.302 121.057 119.950 -0.325 0.000 2.113 232 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 232 F C 1.795 177.471 175.800 -0.206 0.000 1.103 232 F CA 1.422 59.233 58.000 -0.316 0.000 1.248 232 F CB -0.916 37.760 39.000 -0.541 0.000 0.999 232 F HN 0.154 nan 8.300 nan 0.000 0.475 233 F N 1.108 120.735 119.950 -0.537 0.000 2.102 233 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 233 F C 2.508 178.119 175.800 -0.316 0.000 1.105 233 F CA 1.577 59.218 58.000 -0.598 0.000 1.239 233 F CB -1.875 36.960 39.000 -0.275 0.000 0.991 233 F HN 0.153 nan 8.300 nan 0.000 0.474 234 N N 0.521 119.257 118.700 0.061 0.000 2.094 234 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 234 N C 1.796 177.331 175.510 0.041 0.000 1.023 234 N CA 1.721 54.819 53.050 0.079 0.000 0.857 234 N CB -0.330 38.255 38.487 0.162 0.000 1.013 234 N HN 0.186 nan 8.380 nan 0.000 0.426 235 A N -0.562 122.308 122.820 0.082 0.000 1.972 235 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 235 A C 2.118 179.675 177.584 -0.044 0.000 1.169 235 A CA 1.978 54.045 52.037 0.051 0.000 0.635 235 A CB -1.435 17.671 19.000 0.178 0.000 0.810 235 A HN 0.625 nan 8.150 nan 0.000 0.446 236 T N -2.888 111.578 114.554 -0.146 0.000 3.227 236 T HA 0.356 4.706 4.350 -0.000 0.000 0.257 236 T C 1.097 175.727 174.700 -0.116 0.000 1.162 236 T CA 0.825 62.828 62.100 -0.162 0.000 1.051 236 T CB -0.848 67.829 68.868 -0.319 0.000 0.953 236 T HN 1.798 nan 8.240 nan 0.000 0.535 237 G N 1.429 110.177 108.800 -0.086 0.000 2.368 237 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.290 237 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.290 237 G C -0.295 174.564 174.900 -0.069 0.000 1.098 237 G CA -0.505 44.553 45.100 -0.069 0.000 1.073 237 G HN 0.733 nan 8.290 nan 0.000 0.511 238 R N -0.489 119.977 120.500 -0.058 0.000 2.574 238 R HA 0.411 4.751 4.340 -0.000 0.000 0.288 238 R C 0.490 176.783 176.300 -0.012 0.000 1.004 238 R CA -1.115 54.955 56.100 -0.050 0.000 0.895 238 R CB 1.657 31.904 30.300 -0.089 0.000 1.191 238 R HN 0.330 nan 8.270 nan 0.000 0.444 239 R N 2.010 122.506 120.500 -0.005 0.000 2.488 239 R HA 0.003 4.343 4.340 -0.000 0.000 0.317 239 R C -0.990 175.331 176.300 0.035 0.000 0.941 239 R CA 0.898 57.005 56.100 0.013 0.000 1.076 239 R CB 0.305 30.611 30.300 0.011 0.000 0.917 239 R HN 0.477 nan 8.270 nan 0.000 0.407 240 T N 4.434 119.021 114.554 0.055 0.000 2.786 240 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 240 T C -0.739 174.009 174.700 0.079 0.000 0.992 240 T CA -0.557 61.596 62.100 0.089 0.000 0.954 240 T CB 1.694 70.639 68.868 0.129 0.000 0.934 240 T HN 0.303 nan 8.240 nan 0.000 0.440 241 V N 5.228 125.190 119.914 0.081 0.000 2.357 241 V HA 0.423 4.543 4.120 -0.000 0.000 0.284 241 V C -0.034 176.108 176.094 0.080 0.000 1.018 241 V CA -0.732 61.608 62.300 0.066 0.000 0.841 241 V CB 1.362 33.215 31.823 0.050 0.000 0.991 241 V HN 0.873 nan 8.190 nan 0.000 0.437 242 M N 6.076 125.721 119.600 0.075 0.000 2.144 242 M HA 0.505 4.985 4.480 -0.000 0.000 0.356 242 M C -0.912 175.423 176.300 0.058 0.000 1.217 242 M CA -0.242 55.106 55.300 0.080 0.000 1.087 242 M CB 1.199 33.846 32.600 0.077 0.000 1.609 242 M HN 0.417 nan 8.290 nan 0.000 0.467 243 L N 4.667 125.925 121.223 0.058 0.000 2.301 243 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 243 L C -0.753 176.139 176.870 0.036 0.000 1.022 243 L CA -0.784 54.080 54.840 0.039 0.000 0.854 243 L CB 1.071 43.149 42.059 0.032 0.000 1.226 243 L HN 0.400 nan 8.230 nan 0.000 0.429 244 V N 3.735 123.666 119.914 0.029 0.000 2.427 244 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 244 V C 1.246 177.349 176.094 0.015 0.000 1.034 244 V CA -0.478 61.836 62.300 0.024 0.000 0.893 244 V CB 1.723 33.559 31.823 0.022 0.000 0.982 244 V HN 0.754 nan 8.190 nan 0.000 0.452 245 R N 2.142 122.649 120.500 0.013 0.000 2.073 245 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 245 R C 1.641 177.944 176.300 0.005 0.000 1.134 245 R CA 2.336 58.441 56.100 0.007 0.000 0.952 245 R CB 0.103 30.405 30.300 0.005 0.000 0.850 245 R HN 0.981 nan 8.270 nan 0.000 0.433 246 T N -2.444 112.112 114.554 0.005 0.000 3.166 246 T HA 0.254 4.604 4.350 -0.000 0.000 0.182 246 T C 0.066 174.767 174.700 0.001 0.000 0.810 246 T CA -0.590 61.511 62.100 0.001 0.000 1.441 246 T CB 0.311 69.179 68.868 -0.000 0.000 2.201 246 T HN -0.091 nan 8.240 nan 0.000 0.414 247 E N 2.045 122.245 120.200 -0.001 0.000 2.317 247 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 247 E C -2.827 173.772 176.600 -0.002 0.000 0.885 247 E CA -2.441 53.957 56.400 -0.004 0.000 0.760 247 E CB 2.271 31.965 29.700 -0.010 0.000 1.227 247 E HN 0.342 nan 8.360 nan 0.000 0.434 248 P HA 0.254 nan 4.420 nan 0.000 0.278 248 P C 0.140 177.435 177.300 -0.008 0.000 1.238 248 P CA -0.367 62.735 63.100 0.003 0.000 0.794 248 P CB 0.836 32.541 31.700 0.009 0.000 0.955 249 L N 0.221 121.442 121.223 -0.002 0.000 3.879 249 L HA -0.251 4.089 4.340 -0.000 0.000 0.481 249 L C 1.444 178.286 176.870 -0.047 0.000 1.232 249 L CA 0.392 55.223 54.840 -0.016 0.000 0.736 249 L CB -1.445 40.607 42.059 -0.011 0.000 1.511 249 L HN 0.530 nan 8.230 nan 0.000 0.830 250 K N 0.027 120.404 120.400 -0.038 0.000 2.283 250 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 250 K C 1.730 178.277 176.600 -0.088 0.000 1.048 250 K CA 0.804 57.061 56.287 -0.051 0.000 0.948 250 K CB 0.062 32.546 32.500 -0.027 0.000 0.742 250 K HN 0.277 nan 8.250 nan 0.000 0.458 251 L N 1.155 122.324 121.223 -0.090 0.000 2.549 251 L HA -0.058 4.282 4.340 -0.000 0.000 0.230 251 L C 0.680 177.254 176.870 -0.492 0.000 1.162 251 L CA 1.217 55.969 54.840 -0.147 0.000 0.834 251 L CB -0.197 41.863 42.059 0.002 0.000 0.947 251 L HN 0.076 nan 8.230 nan 0.000 0.452 252 I N -0.568 119.752 120.570 -0.418 0.000 2.313 252 I HA 0.045 4.215 4.170 -0.000 0.000 0.286 252 I C 1.169 177.122 176.117 -0.273 0.000 1.091 252 I CA -0.211 60.778 61.300 -0.518 0.000 1.216 252 I CB 0.506 38.340 38.000 -0.278 0.000 1.434 252 I HN 0.061 nan 8.210 nan 0.000 0.487 253 K N 2.354 122.609 120.400 -0.241 0.000 2.026 253 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 253 K C 0.554 177.080 176.600 -0.124 0.000 1.048 253 K CA 1.126 57.340 56.287 -0.122 0.000 0.929 253 K CB -0.134 32.334 32.500 -0.053 0.000 0.713 253 K HN 0.494 nan 8.250 nan 0.000 0.439 254 D N 1.096 121.381 120.400 -0.191 0.000 2.389 254 D HA -0.021 4.619 4.640 -0.000 0.000 0.263 254 D C 0.475 176.686 176.300 -0.149 0.000 1.255 254 D CA 0.198 54.040 54.000 -0.263 0.000 0.914 254 D CB 0.294 40.700 40.800 -0.657 0.000 1.116 254 D HN 0.098 nan 8.370 nan 0.000 0.502 255 N N 3.000 121.638 118.700 -0.103 0.000 2.011 255 N HA -0.246 4.494 4.740 -0.000 0.000 0.199 255 N C 1.217 176.679 175.510 -0.080 0.000 1.047 255 N CA 1.227 54.231 53.050 -0.077 0.000 0.863 255 N CB -0.011 38.441 38.487 -0.059 0.000 1.056 255 N HN 0.602 nan 8.380 nan 0.000 0.427 256 E N 0.029 120.187 120.200 -0.071 0.000 2.086 256 E HA -0.202 4.148 4.350 -0.000 0.000 0.200 256 E C 2.018 178.483 176.600 -0.225 0.000 1.012 256 E CA 1.621 57.946 56.400 -0.124 0.000 0.812 256 E CB -0.165 29.522 29.700 -0.021 0.000 0.743 256 E HN 0.432 nan 8.360 nan 0.000 0.453 257 T N 0.685 115.220 114.554 -0.032 0.000 2.595 257 T HA -0.224 4.126 4.350 -0.000 0.000 0.264 257 T C 1.839 176.539 174.700 0.001 0.000 1.058 257 T CA 1.428 63.572 62.100 0.073 0.000 1.166 257 T CB -0.339 68.660 68.868 0.219 0.000 0.863 257 T HN 0.174 nan 8.240 nan 0.000 0.415 258 R N 1.058 121.544 120.500 -0.024 0.000 2.119 258 R HA -0.188 4.152 4.340 -0.000 0.000 0.246 258 R C 2.518 178.787 176.300 -0.052 0.000 1.146 258 R CA 1.720 57.797 56.100 -0.040 0.000 0.962 258 R CB -0.534 29.725 30.300 -0.069 0.000 0.863 258 R HN 0.418 nan 8.270 nan 0.000 0.442 259 A N -0.152 122.622 122.820 -0.077 0.000 1.898 259 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 259 A C 1.975 179.501 177.584 -0.096 0.000 1.181 259 A CA 1.304 53.290 52.037 -0.086 0.000 0.620 259 A CB -0.838 18.104 19.000 -0.097 0.000 0.819 259 A HN 0.611 nan 8.150 nan 0.000 0.442 260 Y N 0.927 121.052 120.300 -0.291 0.000 2.114 260 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 260 Y C 2.359 178.151 175.900 -0.180 0.000 1.143 260 Y CA 1.961 59.867 58.100 -0.323 0.000 1.135 260 Y CB -0.618 37.494 38.460 -0.581 0.000 0.980 260 Y HN 0.057 nan 8.280 nan 0.000 0.499 261 V N 0.739 120.563 119.914 -0.150 0.000 2.282 261 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 261 V C 2.560 178.577 176.094 -0.129 0.000 1.057 261 V CA 2.245 64.457 62.300 -0.148 0.000 1.032 261 V CB -1.005 30.820 31.823 0.002 0.000 0.645 261 V HN 0.467 nan 8.190 nan 0.000 0.447 262 L N -0.313 120.854 121.223 -0.093 0.000 1.976 262 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 262 L C 2.498 179.319 176.870 -0.082 0.000 1.071 262 L CA 1.892 56.695 54.840 -0.062 0.000 0.746 262 L CB -0.928 41.102 42.059 -0.049 0.000 0.890 262 L HN 0.331 nan 8.230 nan 0.000 0.432 263 D N -0.311 120.016 120.400 -0.122 0.000 2.158 263 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 263 D C 2.345 178.572 176.300 -0.121 0.000 0.995 263 D CA 1.000 54.930 54.000 -0.115 0.000 0.846 263 D CB -0.173 40.552 40.800 -0.126 0.000 0.941 263 D HN 0.223 nan 8.370 nan 0.000 0.456 264 R N 0.228 120.611 120.500 -0.194 0.000 2.070 264 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 264 R C 2.516 178.818 176.300 0.003 0.000 1.138 264 R CA 0.675 56.711 56.100 -0.107 0.000 0.936 264 R CB -0.878 29.367 30.300 -0.092 0.000 0.839 264 R HN 0.319 nan 8.270 nan 0.000 0.429 265 M N 0.711 120.333 119.600 0.036 0.000 2.082 265 M HA -0.228 4.252 4.480 -0.000 0.000 0.258 265 M C 2.164 178.492 176.300 0.047 0.000 1.069 265 M CA 1.832 57.185 55.300 0.088 0.000 1.102 265 M CB -0.298 32.340 32.600 0.064 0.000 1.336 265 M HN -0.078 nan 8.290 nan 0.000 0.404 266 K N 0.364 120.769 120.400 0.008 0.000 2.020 266 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 266 K C 1.737 178.332 176.600 -0.009 0.000 1.050 266 K CA 1.588 57.874 56.287 -0.002 0.000 0.929 266 K CB -0.496 31.992 32.500 -0.018 0.000 0.714 266 K HN 0.360 nan 8.250 nan 0.000 0.443 267 E N 0.208 120.396 120.200 -0.020 0.000 2.273 267 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 267 E C 1.031 177.607 176.600 -0.039 0.000 1.002 267 E CA 0.881 57.266 56.400 -0.026 0.000 0.828 267 E CB 0.178 29.868 29.700 -0.017 0.000 0.747 267 E HN 0.227 nan 8.360 nan 0.000 0.491 268 Q N -1.058 118.720 119.800 -0.037 0.000 2.365 268 Q HA 0.069 4.409 4.340 -0.000 0.000 0.203 268 Q C 1.022 177.000 176.000 -0.036 0.000 0.929 268 Q CA 0.737 56.493 55.803 -0.077 0.000 0.948 268 Q CB 1.183 29.846 28.738 -0.125 0.000 1.043 268 Q HN 0.474 nan 8.270 nan 0.000 0.505 269 G N 0.631 109.422 108.800 -0.014 0.000 2.175 269 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 269 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 269 G C 0.292 175.203 174.900 0.019 0.000 0.982 269 G CA 0.079 45.176 45.100 -0.005 0.000 0.641 269 G HN 0.274 nan 8.290 nan 0.000 0.527 270 M N 1.038 120.662 119.600 0.040 0.000 2.238 270 M HA 0.367 4.847 4.480 -0.000 0.000 0.347 270 M C 0.178 176.500 176.300 0.037 0.000 1.173 270 M CA 0.617 55.950 55.300 0.055 0.000 1.147 270 M CB 0.533 33.181 32.600 0.081 0.000 1.547 270 M HN 0.237 nan 8.290 nan 0.000 0.455 271 E N 4.146 124.369 120.200 0.039 0.000 2.155 271 E HA 0.488 4.838 4.350 -0.000 0.000 0.264 271 E C -1.129 175.491 176.600 0.034 0.000 0.886 271 E CA -0.300 56.117 56.400 0.029 0.000 0.752 271 E CB 1.639 31.354 29.700 0.025 0.000 1.133 271 E HN 0.554 nan 8.360 nan 0.000 0.414 272 I N 4.213 124.799 120.570 0.026 0.000 2.362 272 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 272 I C -0.473 175.656 176.117 0.020 0.000 0.994 272 I CA -0.928 60.388 61.300 0.027 0.000 1.158 272 I CB 0.981 38.995 38.000 0.023 0.000 1.315 272 I HN 0.373 nan 8.210 nan 0.000 0.451 273 I N 5.073 125.657 120.570 0.022 0.000 2.339 273 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 273 I C 0.308 176.433 176.117 0.014 0.000 0.994 273 I CA -0.183 61.126 61.300 0.016 0.000 1.191 273 I CB 1.366 39.376 38.000 0.017 0.000 1.343 273 I HN 0.475 nan 8.210 nan 0.000 0.458 274 S N 3.735 119.440 115.700 0.008 0.000 2.554 274 S HA 0.556 5.026 4.470 -0.000 0.000 0.278 274 S C 0.925 175.527 174.600 0.004 0.000 1.242 274 S CA -0.030 58.174 58.200 0.006 0.000 1.051 274 S CB 1.482 64.683 63.200 0.001 0.000 0.986 274 S HN 1.043 nan 8.310 nan 0.000 0.502 275 G N 1.576 110.379 108.800 0.004 0.000 2.221 275 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.265 275 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.265 275 G C 0.009 174.911 174.900 0.004 0.000 1.041 275 G CA 0.377 45.478 45.100 0.002 0.000 0.807 275 G HN 0.766 nan 8.290 nan 0.000 0.502 276 S N -0.106 115.598 115.700 0.006 0.000 2.451 276 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 276 S C -0.148 174.455 174.600 0.006 0.000 1.116 276 S CA -0.805 57.400 58.200 0.007 0.000 1.093 276 S CB 0.705 63.911 63.200 0.011 0.000 1.017 276 S HN 0.362 nan 8.310 nan 0.000 0.482 277 N N 2.932 121.634 118.700 0.003 0.000 2.314 277 N HA 0.302 5.042 4.740 -0.000 0.000 0.294 277 N C -1.054 174.455 175.510 -0.001 0.000 1.029 277 N CA -0.432 52.618 53.050 0.001 0.000 0.845 277 N CB 2.021 40.507 38.487 -0.002 0.000 1.321 277 N HN 0.395 nan 8.380 nan 0.000 0.481 278 V N 2.391 122.303 119.914 -0.003 0.000 2.450 278 V HA -0.019 4.101 4.120 -0.000 0.000 0.281 278 V C 1.621 177.710 176.094 -0.008 0.000 1.019 278 V CA 0.549 62.846 62.300 -0.005 0.000 1.062 278 V CB 0.674 32.491 31.823 -0.010 0.000 0.979 278 V HN 0.737 nan 8.190 nan 0.000 0.477 279 T N 5.711 120.261 114.554 -0.007 0.000 2.732 279 T HA 0.025 4.375 4.350 -0.000 0.000 0.261 279 T C 0.708 175.402 174.700 -0.012 0.000 1.040 279 T CA 1.422 63.517 62.100 -0.008 0.000 1.145 279 T CB -0.001 68.863 68.868 -0.006 0.000 0.866 279 T HN 0.860 nan 8.240 nan 0.000 0.427 280 R N -0.807 119.686 120.500 -0.012 0.000 2.741 280 R HA 0.511 4.851 4.340 -0.000 0.000 0.276 280 R C -2.188 174.102 176.300 -0.017 0.000 1.028 280 R CA -0.848 55.242 56.100 -0.016 0.000 0.865 280 R CB 0.460 30.751 30.300 -0.015 0.000 1.268 280 R HN 0.076 nan 8.270 nan 0.000 0.475 281 I N 1.786 122.343 120.570 -0.023 0.000 2.420 281 I HA 0.255 4.425 4.170 -0.000 0.000 0.282 281 I C -0.176 175.927 176.117 -0.023 0.000 1.019 281 I CA -0.777 60.508 61.300 -0.024 0.000 1.130 281 I CB 1.860 39.838 38.000 -0.037 0.000 1.262 281 I HN 0.553 nan 8.210 nan 0.000 0.454 282 E N 5.962 126.152 120.200 -0.016 0.000 2.398 282 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 282 E C -0.407 176.183 176.600 -0.017 0.000 1.046 282 E CA -0.019 56.373 56.400 -0.014 0.000 0.908 282 E CB 1.235 30.930 29.700 -0.008 0.000 0.963 282 E HN 0.536 nan 8.360 nan 0.000 0.431 283 E N 1.490 121.678 120.200 -0.020 0.000 2.450 283 E HA 0.300 4.650 4.350 -0.000 0.000 0.248 283 E C -0.872 175.716 176.600 -0.021 0.000 0.930 283 E CA -0.844 55.541 56.400 -0.025 0.000 0.854 283 E CB 0.975 30.656 29.700 -0.031 0.000 1.355 283 E HN 0.336 nan 8.360 nan 0.000 0.402 284 D N -0.783 119.602 120.400 -0.026 0.000 2.449 284 D HA 0.336 4.976 4.640 -0.000 0.000 0.250 284 D C 0.461 176.747 176.300 -0.022 0.000 1.050 284 D CA -0.494 53.492 54.000 -0.023 0.000 1.024 284 D CB 1.344 42.127 40.800 -0.028 0.000 1.218 284 D HN 0.452 nan 8.370 nan 0.000 0.566 285 A N 0.485 123.294 122.820 -0.018 0.000 1.972 285 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 285 A C 1.496 179.067 177.584 -0.020 0.000 1.169 285 A CA 1.541 53.568 52.037 -0.017 0.000 0.635 285 A CB -0.771 18.222 19.000 -0.013 0.000 0.810 285 A HN 0.624 nan 8.150 nan 0.000 0.446 286 N N -1.499 117.186 118.700 -0.025 0.000 2.216 286 N HA 0.163 4.903 4.740 -0.000 0.000 0.183 286 N C 1.161 176.649 175.510 -0.037 0.000 1.017 286 N CA 0.669 53.701 53.050 -0.030 0.000 0.861 286 N CB -0.008 38.458 38.487 -0.036 0.000 0.986 286 N HN 0.620 nan 8.380 nan 0.000 0.428 287 G N 0.927 109.702 108.800 -0.041 0.000 2.205 287 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.180 287 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.180 287 G C 0.078 174.940 174.900 -0.062 0.000 1.004 287 G CA -0.437 44.635 45.100 -0.047 0.000 0.670 287 G HN 0.288 nan 8.290 nan 0.000 0.496 288 R N 0.547 121.005 120.500 -0.071 0.000 2.543 288 R HA 0.634 4.974 4.340 -0.000 0.000 0.268 288 R C 0.937 177.204 176.300 -0.056 0.000 1.067 288 R CA -0.275 55.772 56.100 -0.089 0.000 1.142 288 R CB 0.703 30.924 30.300 -0.132 0.000 1.110 288 R HN 0.045 nan 8.270 nan 0.000 0.549 289 V N 2.140 122.028 119.914 -0.043 0.000 3.178 289 V HA -0.100 4.020 4.120 -0.000 0.000 0.306 289 V C 1.126 177.225 176.094 0.008 0.000 1.107 289 V CA 0.820 63.113 62.300 -0.012 0.000 1.195 289 V CB 1.174 33.005 31.823 0.014 0.000 0.993 289 V HN 0.974 nan 8.190 nan 0.000 0.493 290 Q N 1.129 120.936 119.800 0.012 0.000 2.106 290 Q HA 0.497 4.837 4.340 -0.000 0.000 0.230 290 Q C -0.025 175.988 176.000 0.021 0.000 0.720 290 Q CA 0.686 56.498 55.803 0.016 0.000 0.899 290 Q CB 1.352 30.091 28.738 0.003 0.000 1.232 290 Q HN 0.985 nan 8.270 nan 0.000 0.461 291 A N 0.029 122.859 122.820 0.015 0.000 2.567 291 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 291 A C -1.799 175.790 177.584 0.008 0.000 1.048 291 A CA -0.389 51.657 52.037 0.015 0.000 0.661 291 A CB 1.570 20.577 19.000 0.011 0.000 1.288 291 A HN 0.029 nan 8.150 nan 0.000 0.424 292 V N 0.738 120.658 119.914 0.009 0.000 2.540 292 V HA 0.629 4.749 4.120 -0.000 0.000 0.302 292 V C -0.421 175.675 176.094 0.004 0.000 1.035 292 V CA -0.589 61.713 62.300 0.003 0.000 0.873 292 V CB 1.632 33.458 31.823 0.006 0.000 0.992 292 V HN 0.816 nan 8.190 nan 0.000 0.428 293 V N 3.464 123.378 119.914 -0.001 0.000 2.581 293 V HA 0.984 5.104 4.120 -0.000 0.000 0.303 293 V C 0.190 176.283 176.094 -0.001 0.000 1.041 293 V CA -0.130 62.170 62.300 -0.000 0.000 0.907 293 V CB 1.605 33.426 31.823 -0.003 0.000 0.994 293 V HN 1.143 nan 8.190 nan 0.000 0.442 294 A N 4.373 127.194 122.820 0.001 0.000 2.608 294 A HA 0.843 5.163 4.320 -0.000 0.000 0.292 294 A C -1.260 176.325 177.584 0.002 0.000 1.066 294 A CA -0.662 51.376 52.037 0.001 0.000 0.676 294 A CB 1.690 20.693 19.000 0.004 0.000 1.277 294 A HN 0.782 nan 8.150 nan 0.000 0.413 295 M N 1.708 121.308 119.600 0.001 0.000 2.318 295 M HA 0.676 5.156 4.480 -0.000 0.000 0.347 295 M C 0.152 176.453 176.300 0.002 0.000 1.175 295 M CA 0.230 55.531 55.300 0.001 0.000 1.075 295 M CB 1.237 33.836 32.600 -0.001 0.000 1.614 295 M HN 1.182 nan 8.290 nan 0.000 0.456 296 T N 2.019 116.574 114.554 0.002 0.000 2.903 296 T HA 0.632 4.982 4.350 -0.000 0.000 0.299 296 T C -2.469 172.232 174.700 0.001 0.000 1.093 296 T CA -1.641 60.461 62.100 0.002 0.000 1.002 296 T CB 1.443 70.314 68.868 0.004 0.000 1.127 296 T HN 0.485 nan 8.240 nan 0.000 0.488 297 P HA -0.093 nan 4.420 nan 0.000 0.218 297 P C 0.556 177.855 177.300 -0.001 0.000 1.146 297 P CA 1.107 64.206 63.100 -0.001 0.000 0.820 297 P CB -0.017 31.682 31.700 -0.001 0.000 0.778 298 N N -0.193 118.507 118.700 -0.001 0.000 3.131 298 N HA 0.325 5.065 4.740 -0.000 0.000 0.312 298 N C 0.130 175.639 175.510 -0.000 0.000 1.433 298 N CA 0.199 53.248 53.050 -0.001 0.000 1.141 298 N CB -0.821 37.665 38.487 -0.001 0.000 1.431 298 N HN 0.041 nan 8.380 nan 0.000 0.523 299 G N 0.461 109.261 108.800 -0.001 0.000 2.846 299 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.660 299 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.660 299 G C -0.415 174.485 174.900 0.000 0.000 1.464 299 G CA -0.380 44.720 45.100 -0.000 0.000 0.891 299 G HN 0.577 nan 8.290 nan 0.000 0.552 300 E N -0.687 119.513 120.200 0.000 0.000 2.397 300 E HA 0.596 4.946 4.350 -0.000 0.000 0.254 300 E C 0.784 177.385 176.600 0.002 0.000 1.231 300 E CA 0.315 56.716 56.400 0.001 0.000 0.954 300 E CB 0.293 29.993 29.700 -0.000 0.000 1.024 300 E HN 1.121 nan 8.360 nan 0.000 0.481 301 M N 0.601 120.203 119.600 0.003 0.000 2.426 301 M HA 0.408 4.888 4.480 -0.000 0.000 0.289 301 M C -1.404 174.899 176.300 0.005 0.000 1.168 301 M CA -0.840 54.462 55.300 0.004 0.000 0.933 301 M CB 1.843 34.447 32.600 0.006 0.000 1.750 301 M HN 0.337 nan 8.290 nan 0.000 0.494 302 R N 2.697 123.200 120.500 0.005 0.000 2.589 302 R HA 0.890 5.230 4.340 -0.000 0.000 0.293 302 R C -1.885 174.421 176.300 0.009 0.000 0.963 302 R CA -0.725 55.379 56.100 0.006 0.000 0.905 302 R CB 1.849 32.152 30.300 0.004 0.000 1.144 302 R HN 0.977 nan 8.270 nan 0.000 0.459 303 I N 2.823 123.400 120.570 0.012 0.000 2.534 303 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 303 I C -0.981 175.148 176.117 0.021 0.000 1.094 303 I CA -0.582 60.728 61.300 0.017 0.000 1.055 303 I CB 1.872 39.885 38.000 0.021 0.000 1.225 303 I HN 0.748 nan 8.210 nan 0.000 0.435 304 E N 4.981 125.193 120.200 0.021 0.000 2.344 304 E HA 0.349 4.699 4.350 -0.000 0.000 0.270 304 E C -0.512 176.111 176.600 0.039 0.000 1.021 304 E CA 0.204 56.620 56.400 0.026 0.000 0.887 304 E CB 1.251 30.963 29.700 0.021 0.000 0.997 304 E HN 0.560 nan 8.360 nan 0.000 0.429 305 T N 1.212 115.797 114.554 0.052 0.000 3.128 305 T HA 0.054 4.404 4.350 -0.000 0.000 0.363 305 T C -1.146 173.622 174.700 0.112 0.000 1.610 305 T CA -0.872 61.278 62.100 0.083 0.000 1.126 305 T CB 0.926 69.848 68.868 0.090 0.000 1.416 305 T HN 0.502 nan 8.240 nan 0.000 0.480 306 D N 2.569 123.070 120.400 0.169 0.000 2.388 306 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 306 D C -0.039 176.507 176.300 0.409 0.000 1.133 306 D CA -0.165 53.967 54.000 0.219 0.000 0.831 306 D CB -0.106 40.828 40.800 0.223 0.000 0.962 306 D HN 0.291 nan 8.370 nan 0.000 0.502 307 F N 0.538 120.571 119.950 0.139 0.000 2.588 307 F HA 0.465 4.992 4.527 -0.000 0.000 0.318 307 F C -1.950 173.906 175.800 0.094 0.000 1.155 307 F CA -0.958 57.140 58.000 0.165 0.000 0.967 307 F CB 1.930 40.944 39.000 0.023 0.000 1.236 307 F HN -0.245 nan 8.300 nan 0.000 0.455 308 V N 7.366 127.056 119.914 -0.374 0.000 2.524 308 V HA 0.344 4.464 4.120 -0.000 0.000 0.297 308 V C -1.109 174.783 176.094 -0.337 0.000 1.035 308 V CA -0.768 61.358 62.300 -0.291 0.000 0.867 308 V CB 1.586 33.340 31.823 -0.115 0.000 1.004 308 V HN 0.641 nan 8.190 nan 0.000 0.426 309 F N 5.922 125.621 119.950 -0.419 0.000 2.421 309 F HA 0.699 5.226 4.527 -0.000 0.000 0.337 309 F C -0.447 175.335 175.800 -0.030 0.000 1.105 309 F CA -0.664 57.229 58.000 -0.179 0.000 1.049 309 F CB 1.167 40.175 39.000 0.013 0.000 1.139 309 F HN 0.325 nan 8.300 nan 0.000 0.479 310 L N 6.075 126.900 121.223 -0.664 0.000 2.265 310 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 310 L C 0.541 177.093 176.870 -0.529 0.000 1.033 310 L CA -0.623 53.967 54.840 -0.416 0.000 0.814 310 L CB 1.260 43.132 42.059 -0.312 0.000 1.203 310 L HN 0.930 nan 8.230 nan 0.000 0.423 311 G N 5.316 114.073 108.800 -0.071 0.000 4.829 311 G HA2 0.482 4.442 3.960 -0.000 0.000 0.320 311 G HA3 0.482 4.442 3.960 -0.000 0.000 0.320 311 G C -0.128 174.791 174.900 0.032 0.000 1.445 311 G CA -0.274 44.874 45.100 0.081 0.000 1.151 311 G HN 0.348 nan 8.290 nan 0.000 0.572 312 L N 0.530 121.739 121.223 -0.025 0.000 2.416 312 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 312 L C 1.393 178.259 176.870 -0.006 0.000 1.093 312 L CA -1.048 53.786 54.840 -0.010 0.000 0.801 312 L CB 0.947 42.991 42.059 -0.025 0.000 1.191 312 L HN 0.320 nan 8.230 nan 0.000 0.459 313 G N 0.220 109.018 108.800 -0.003 0.000 2.630 313 G HA2 0.112 4.072 3.960 -0.000 0.000 0.236 313 G HA3 0.112 4.072 3.960 -0.000 0.000 0.236 313 G C -0.388 174.509 174.900 -0.004 0.000 1.248 313 G CA -0.235 44.860 45.100 -0.007 0.000 0.844 313 G HN 0.625 nan 8.290 nan 0.000 0.588 314 E N -0.107 120.088 120.200 -0.009 0.000 2.313 314 E HA 0.228 4.578 4.350 -0.000 0.000 0.276 314 E C -0.156 176.449 176.600 0.008 0.000 1.031 314 E CA -0.213 56.192 56.400 0.008 0.000 0.857 314 E CB 0.638 30.336 29.700 -0.005 0.000 1.040 314 E HN 0.238 nan 8.360 nan 0.000 0.408 315 Q N 4.552 124.362 119.800 0.016 0.000 2.314 315 Q HA 0.356 4.696 4.340 -0.000 0.000 0.259 315 Q C -2.268 173.737 176.000 0.009 0.000 0.951 315 Q CA -2.695 53.113 55.803 0.008 0.000 0.909 315 Q CB 0.946 29.687 28.738 0.004 0.000 1.236 315 Q HN 0.372 nan 8.270 nan 0.000 0.444 316 P HA -0.011 nan 4.420 nan 0.000 0.262 316 P C -0.241 177.060 177.300 0.002 0.000 1.182 316 P CA 0.247 63.350 63.100 0.005 0.000 0.761 316 P CB 0.453 32.154 31.700 0.002 0.000 0.795 317 R N 2.133 122.634 120.500 0.002 0.000 4.556 317 R HA 0.080 4.420 4.340 -0.000 0.000 0.197 317 R C 1.033 177.329 176.300 -0.008 0.000 1.791 317 R CA 0.134 56.229 56.100 -0.007 0.000 1.526 317 R CB -0.456 29.835 30.300 -0.014 0.000 1.410 317 R HN 0.565 nan 8.270 nan 0.000 0.826 318 S N -0.390 115.306 115.700 -0.006 0.000 2.460 318 S HA 0.031 4.501 4.470 -0.000 0.000 0.226 318 S C 2.163 176.758 174.600 -0.009 0.000 1.057 318 S CA 0.293 58.489 58.200 -0.006 0.000 0.948 318 S CB 0.124 63.322 63.200 -0.004 0.000 0.822 318 S HN 0.400 nan 8.310 nan 0.000 0.512 319 A N 2.635 125.449 122.820 -0.009 0.000 1.861 319 A HA -0.388 3.932 4.320 -0.000 0.000 0.248 319 A C 2.113 179.690 177.584 -0.011 0.000 2.075 319 A CA 2.565 54.596 52.037 -0.010 0.000 0.818 319 A CB -1.639 17.355 19.000 -0.011 0.000 0.844 319 A HN 0.717 nan 8.150 nan 0.000 0.498 320 E N -0.721 119.471 120.200 -0.012 0.000 2.110 320 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 320 E C 2.029 178.623 176.600 -0.011 0.000 0.988 320 E CA 1.323 57.716 56.400 -0.012 0.000 0.804 320 E CB -0.182 29.509 29.700 -0.015 0.000 0.745 320 E HN 0.665 nan 8.360 nan 0.000 0.458 321 L N 0.030 121.247 121.223 -0.011 0.000 2.131 321 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 321 L C 2.515 179.378 176.870 -0.012 0.000 1.087 321 L CA 0.901 55.734 54.840 -0.011 0.000 0.767 321 L CB -0.258 41.794 42.059 -0.011 0.000 0.917 321 L HN 0.117 nan 8.230 nan 0.000 0.441 322 A N -0.266 122.547 122.820 -0.011 0.000 2.121 322 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 322 A C 2.341 179.918 177.584 -0.012 0.000 1.154 322 A CA 1.577 53.606 52.037 -0.012 0.000 0.679 322 A CB -0.353 18.641 19.000 -0.011 0.000 0.795 322 A HN 0.361 nan 8.150 nan 0.000 0.458 323 K N -0.342 120.052 120.400 -0.010 0.000 2.166 323 K HA 0.143 4.463 4.320 -0.000 0.000 0.201 323 K C 1.588 178.184 176.600 -0.008 0.000 1.052 323 K CA 0.799 57.081 56.287 -0.008 0.000 0.969 323 K CB -0.150 32.346 32.500 -0.007 0.000 0.761 323 K HN 0.453 nan 8.250 nan 0.000 0.459 324 I N 1.003 121.568 120.570 -0.008 0.000 2.406 324 I HA -0.168 4.002 4.170 -0.000 0.000 0.249 324 I C 1.458 177.569 176.117 -0.010 0.000 1.122 324 I CA 0.558 61.855 61.300 -0.006 0.000 1.431 324 I CB 0.087 38.085 38.000 -0.004 0.000 1.087 324 I HN 0.161 nan 8.210 nan 0.000 0.424 325 L N 0.189 121.402 121.223 -0.016 0.000 2.554 325 L HA 0.278 4.618 4.340 -0.000 0.000 0.225 325 L C 1.155 178.012 176.870 -0.022 0.000 1.104 325 L CA 0.724 55.550 54.840 -0.024 0.000 0.866 325 L CB -1.239 40.801 42.059 -0.032 0.000 1.047 325 L HN 0.415 nan 8.230 nan 0.000 0.468 326 G N 1.805 110.595 108.800 -0.017 0.000 2.370 326 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.295 326 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.295 326 G C -0.089 174.799 174.900 -0.019 0.000 1.045 326 G CA 0.030 45.121 45.100 -0.015 0.000 1.199 326 G HN 0.257 nan 8.290 nan 0.000 0.513 327 L N 0.231 121.442 121.223 -0.019 0.000 2.360 327 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 327 L C 0.242 177.102 176.870 -0.017 0.000 1.057 327 L CA -1.254 53.573 54.840 -0.021 0.000 0.803 327 L CB 0.798 42.844 42.059 -0.021 0.000 1.207 327 L HN 0.068 nan 8.230 nan 0.000 0.445 328 D N 2.125 122.515 120.400 -0.017 0.000 2.345 328 D HA 0.512 5.152 4.640 -0.000 0.000 0.247 328 D C -0.222 176.072 176.300 -0.011 0.000 1.108 328 D CA 0.107 54.099 54.000 -0.013 0.000 0.894 328 D CB 1.256 42.047 40.800 -0.014 0.000 1.203 328 D HN 0.216 nan 8.370 nan 0.000 0.430 329 L N 0.376 121.594 121.223 -0.009 0.000 2.279 329 L HA 0.720 5.060 4.340 -0.000 0.000 0.262 329 L C 0.914 177.780 176.870 -0.006 0.000 1.019 329 L CA -1.150 53.686 54.840 -0.007 0.000 0.823 329 L CB 1.845 43.900 42.059 -0.007 0.000 1.358 329 L HN 0.338 nan 8.230 nan 0.000 0.432 330 G N -0.661 108.136 108.800 -0.005 0.000 2.509 330 G HA2 0.498 4.458 3.960 -0.000 0.000 0.328 330 G HA3 0.498 4.458 3.960 -0.000 0.000 0.328 330 G C -2.058 172.840 174.900 -0.004 0.000 1.194 330 G CA -1.079 44.018 45.100 -0.004 0.000 0.967 330 G HN 0.451 nan 8.290 nan 0.000 0.488 331 P HA -0.053 nan 4.420 nan 0.000 0.234 331 P C 0.592 177.890 177.300 -0.003 0.000 1.162 331 P CA 1.025 64.123 63.100 -0.003 0.000 0.759 331 P CB 0.346 32.045 31.700 -0.003 0.000 0.813 332 K N -0.978 119.420 120.400 -0.002 0.000 2.438 332 K HA 0.316 4.636 4.320 -0.000 0.000 0.206 332 K C 1.030 177.629 176.600 -0.003 0.000 1.081 332 K CA 0.645 56.931 56.287 -0.002 0.000 1.053 332 K CB 0.246 32.745 32.500 -0.001 0.000 0.908 332 K HN 0.055 nan 8.250 nan 0.000 0.556 333 G N 1.871 110.669 108.800 -0.003 0.000 2.141 333 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.231 333 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.231 333 G C -0.546 174.352 174.900 -0.003 0.000 0.984 333 G CA 0.288 45.386 45.100 -0.004 0.000 0.660 333 G HN 0.437 nan 8.290 nan 0.000 0.525 334 E N 1.010 121.209 120.200 -0.002 0.000 2.338 334 E HA 0.430 4.780 4.350 -0.000 0.000 0.272 334 E C 0.259 176.858 176.600 -0.001 0.000 1.029 334 E CA -0.647 55.753 56.400 -0.001 0.000 0.872 334 E CB 1.967 31.667 29.700 -0.001 0.000 1.015 334 E HN 0.257 nan 8.360 nan 0.000 0.417 335 V N 4.671 124.586 119.914 0.001 0.000 2.479 335 V HA 0.001 4.121 4.120 -0.000 0.000 0.281 335 V C 0.776 176.870 176.094 0.001 0.000 1.031 335 V CA -0.135 62.164 62.300 -0.000 0.000 1.038 335 V CB 0.003 31.828 31.823 0.003 0.000 0.981 335 V HN 0.549 nan 8.190 nan 0.000 0.478 336 L N 6.668 127.888 121.223 -0.005 0.000 2.367 336 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 336 L C -0.046 176.820 176.870 -0.006 0.000 1.129 336 L CA 0.014 54.851 54.840 -0.006 0.000 0.839 336 L CB 1.103 43.156 42.059 -0.009 0.000 1.133 336 L HN 0.646 nan 8.230 nan 0.000 0.453 337 V N 0.143 120.057 119.914 0.000 0.000 2.876 337 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 337 V C -0.284 175.813 176.094 0.004 0.000 1.085 337 V CA -1.071 61.233 62.300 0.006 0.000 0.945 337 V CB 1.701 33.548 31.823 0.040 0.000 1.017 337 V HN 0.809 nan 8.190 nan 0.000 0.428 338 N N 2.348 121.055 118.700 0.012 0.000 2.385 338 N HA 0.106 4.846 4.740 -0.000 0.000 0.291 338 N C 0.834 176.321 175.510 -0.039 0.000 1.298 338 N CA 0.224 53.275 53.050 0.002 0.000 0.955 338 N CB -0.026 38.491 38.487 0.050 0.000 1.096 338 N HN 0.916 nan 8.380 nan 0.000 0.543 339 E N -1.813 118.290 120.200 -0.161 0.000 2.515 339 E HA -0.144 4.206 4.350 -0.000 0.000 0.201 339 E C -0.219 176.130 176.600 -0.419 0.000 1.071 339 E CA 0.836 57.041 56.400 -0.325 0.000 0.880 339 E CB -0.603 28.806 29.700 -0.484 0.000 0.828 339 E HN 0.605 nan 8.360 nan 0.000 0.540 340 Y N 0.338 120.685 120.300 0.078 0.000 2.716 340 Y HA 0.256 4.806 4.550 -0.000 0.000 0.260 340 Y C 0.375 176.404 175.900 0.216 0.000 1.141 340 Y CA -0.794 57.389 58.100 0.138 0.000 1.168 340 Y CB 0.804 39.330 38.460 0.110 0.000 1.189 340 Y HN -0.080 nan 8.280 nan 0.000 0.549 341 L N -0.734 120.647 121.223 0.265 0.000 4.739 341 L HA -0.359 3.981 4.340 -0.000 0.000 0.437 341 L C 0.158 177.130 176.870 0.170 0.000 1.117 341 L CA 1.129 56.130 54.840 0.269 0.000 0.970 341 L CB -2.197 40.095 42.059 0.388 0.000 1.965 341 L HN 0.494 nan 8.230 nan 0.000 0.872 342 Q N 0.265 120.065 119.800 -0.000 0.000 2.314 342 Q HA 0.399 4.739 4.340 -0.000 0.000 0.258 342 Q C 1.121 177.031 176.000 -0.150 0.000 0.954 342 Q CA 0.516 56.131 55.803 -0.313 0.000 0.890 342 Q CB 1.174 29.733 28.738 -0.300 0.000 1.210 342 Q HN 0.455 nan 8.270 nan 0.000 0.410 343 T N -2.247 112.200 114.554 -0.178 0.000 2.852 343 T HA 0.138 4.488 4.350 -0.000 0.000 0.281 343 T C 1.356 176.003 174.700 -0.087 0.000 0.993 343 T CA -0.214 61.830 62.100 -0.093 0.000 0.933 343 T CB 0.897 69.720 68.868 -0.074 0.000 1.187 343 T HN 0.635 nan 8.240 nan 0.000 0.559 344 S N -0.878 114.788 115.700 -0.057 0.000 2.442 344 S HA 0.003 4.473 4.470 -0.000 0.000 0.236 344 S C 0.756 175.322 174.600 -0.056 0.000 1.007 344 S CA 0.063 58.235 58.200 -0.046 0.000 0.965 344 S CB -0.683 62.498 63.200 -0.032 0.000 0.773 344 S HN 0.580 nan 8.310 nan 0.000 0.504 345 V N 4.933 124.805 119.914 -0.070 0.000 2.439 345 V HA 0.401 4.521 4.120 -0.000 0.000 0.282 345 V C -1.902 174.126 176.094 -0.109 0.000 1.039 345 V CA -2.254 60.000 62.300 -0.076 0.000 0.913 345 V CB 1.235 33.014 31.823 -0.074 0.000 0.983 345 V HN 0.285 nan 8.190 nan 0.000 0.460 346 P HA 0.143 nan 4.420 nan 0.000 0.272 346 P C 0.086 177.319 177.300 -0.112 0.000 1.240 346 P CA -0.089 62.949 63.100 -0.104 0.000 0.791 346 P CB 0.422 32.094 31.700 -0.047 0.000 0.978 347 N N -2.632 116.019 118.700 -0.083 0.000 2.732 347 N HA -0.123 4.617 4.740 -0.000 0.000 0.250 347 N C -0.675 174.845 175.510 0.018 0.000 1.097 347 N CA 0.864 53.925 53.050 0.018 0.000 0.812 347 N CB -1.529 36.953 38.487 -0.008 0.000 1.148 347 N HN 0.246 nan 8.380 nan 0.000 0.572 348 V N 1.344 121.195 119.914 -0.106 0.000 2.483 348 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 348 V C -0.468 175.560 176.094 -0.111 0.000 1.027 348 V CA -0.702 61.574 62.300 -0.039 0.000 0.855 348 V CB 1.344 33.120 31.823 -0.078 0.000 0.995 348 V HN 0.022 nan 8.190 nan 0.000 0.424 349 Y N 2.264 122.527 120.300 -0.061 0.000 2.509 349 Y HA 0.856 5.406 4.550 -0.000 0.000 0.341 349 Y C 0.402 176.282 175.900 -0.033 0.000 1.038 349 Y CA -0.910 57.173 58.100 -0.029 0.000 1.089 349 Y CB 2.085 40.531 38.460 -0.024 0.000 1.241 349 Y HN 0.728 nan 8.280 nan 0.000 0.468 350 A N 0.801 123.711 122.820 0.150 0.000 2.354 350 A HA 0.823 5.143 4.320 -0.000 0.000 0.321 350 A C 0.078 177.733 177.584 0.119 0.000 1.125 350 A CA 0.034 52.126 52.037 0.093 0.000 0.799 350 A CB 1.273 20.304 19.000 0.053 0.000 1.293 350 A HN 1.040 nan 8.150 nan 0.000 0.452 351 V N -1.595 118.377 119.914 0.096 0.000 3.163 351 V HA 0.403 4.523 4.120 -0.000 0.000 0.217 351 V C 1.174 177.309 176.094 0.068 0.000 1.540 351 V CA 0.985 63.347 62.300 0.104 0.000 1.205 351 V CB -1.068 30.828 31.823 0.120 0.000 1.110 351 V HN 1.299 nan 8.190 nan 0.000 0.482 352 G N 1.080 109.915 108.800 0.057 0.000 2.394 352 G HA2 0.085 4.045 3.960 -0.000 0.000 0.256 352 G HA3 0.085 4.045 3.960 -0.000 0.000 0.256 352 G C 0.374 175.279 174.900 0.007 0.000 1.504 352 G CA 0.886 46.006 45.100 0.032 0.000 1.051 352 G HN 0.396 nan 8.290 nan 0.000 0.550 353 D N -0.554 119.847 120.400 0.001 0.000 2.378 353 D HA -0.041 4.599 4.640 -0.000 0.000 0.227 353 D C 2.230 178.530 176.300 -0.001 0.000 1.012 353 D CA -0.115 53.877 54.000 -0.015 0.000 0.905 353 D CB 0.074 40.868 40.800 -0.011 0.000 0.895 353 D HN 0.120 nan 8.370 nan 0.000 0.532 354 L N 0.433 121.663 121.223 0.012 0.000 2.187 354 L HA -0.054 4.286 4.340 -0.000 0.000 0.213 354 L C 1.473 178.350 176.870 0.011 0.000 1.100 354 L CA 1.365 56.213 54.840 0.014 0.000 0.765 354 L CB -0.166 41.906 42.059 0.022 0.000 0.904 354 L HN 0.015 nan 8.230 nan 0.000 0.437 355 I N -0.375 120.203 120.570 0.013 0.000 3.806 355 I HA 0.239 4.409 4.170 -0.000 0.000 0.321 355 I C 1.329 177.446 176.117 -0.001 0.000 1.315 355 I CA 0.214 61.521 61.300 0.012 0.000 1.148 355 I CB -1.214 36.801 38.000 0.026 0.000 1.028 355 I HN 0.412 nan 8.210 nan 0.000 0.415 356 G N 1.115 109.912 108.800 -0.007 0.000 2.562 356 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.250 356 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.250 356 G C 0.293 175.178 174.900 -0.024 0.000 1.269 356 G CA -0.430 44.664 45.100 -0.011 0.000 0.919 356 G HN 0.524 nan 8.290 nan 0.000 0.574 357 G N 1.123 109.914 108.800 -0.014 0.000 2.539 357 G HA2 0.642 4.602 3.960 -0.000 0.000 0.258 357 G HA3 0.642 4.602 3.960 -0.000 0.000 0.258 357 G C -1.612 173.278 174.900 -0.016 0.000 1.202 357 G CA 0.157 45.247 45.100 -0.017 0.000 0.851 357 G HN 0.746 nan 8.290 nan 0.000 0.556 358 P HA 0.199 nan 4.420 nan 0.000 0.280 358 P C -0.330 176.831 177.300 -0.232 0.000 1.244 358 P CA -0.237 62.780 63.100 -0.137 0.000 0.784 358 P CB 1.198 32.710 31.700 -0.314 0.000 0.913 359 M N 2.673 122.169 119.600 -0.173 0.000 3.347 359 M HA 0.191 4.671 4.480 -0.000 0.000 0.260 359 M C 0.183 176.351 176.300 -0.221 0.000 1.362 359 M CA 0.170 55.367 55.300 -0.171 0.000 1.497 359 M CB 0.070 32.613 32.600 -0.096 0.000 1.080 359 M HN 0.215 nan 8.290 nan 0.000 0.592 360 E N 0.823 120.794 120.200 -0.381 0.000 2.320 360 E HA 0.384 4.734 4.350 -0.000 0.000 0.264 360 E C 0.614 176.986 176.600 -0.380 0.000 0.923 360 E CA -0.669 55.496 56.400 -0.392 0.000 0.796 360 E CB 1.576 30.917 29.700 -0.598 0.000 1.262 360 E HN 0.362 nan 8.360 nan 0.000 0.428 361 M N 0.516 120.006 119.600 -0.183 0.000 2.080 361 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 361 M C 2.162 178.372 176.300 -0.151 0.000 1.068 361 M CA 1.671 56.908 55.300 -0.106 0.000 1.109 361 M CB -1.114 31.490 32.600 0.005 0.000 1.342 361 M HN 0.597 nan 8.290 nan 0.000 0.405 362 F N 0.860 120.742 119.950 -0.112 0.000 2.126 362 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 362 F C 2.245 177.933 175.800 -0.187 0.000 1.096 362 F CA 1.533 59.431 58.000 -0.170 0.000 1.255 362 F CB -1.190 37.735 39.000 -0.125 0.000 0.997 362 F HN 0.055 nan 8.300 nan 0.000 0.479 363 K N 0.991 120.972 120.400 -0.699 0.000 2.002 363 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 363 K C 2.408 178.913 176.600 -0.158 0.000 1.048 363 K CA 1.286 57.390 56.287 -0.306 0.000 0.930 363 K CB -0.658 31.538 32.500 -0.507 0.000 0.714 363 K HN 0.372 nan 8.250 nan 0.000 0.438 364 A N 1.919 124.616 122.820 -0.205 0.000 1.892 364 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 364 A C 2.151 179.640 177.584 -0.158 0.000 1.188 364 A CA 1.658 53.624 52.037 -0.118 0.000 0.631 364 A CB -0.545 18.404 19.000 -0.085 0.000 0.822 364 A HN 0.344 nan 8.150 nan 0.000 0.447 365 R N -0.560 119.773 120.500 -0.278 0.000 2.075 365 R HA -0.084 4.255 4.340 -0.000 0.000 0.232 365 R C 2.300 178.191 176.300 -0.682 0.000 1.126 365 R CA 1.550 57.307 56.100 -0.572 0.000 0.963 365 R CB -0.328 29.471 30.300 -0.835 0.000 0.858 365 R HN 0.529 nan 8.270 nan 0.000 0.435 366 K N 0.531 120.569 120.400 -0.605 0.000 1.984 366 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 366 K C 2.388 178.481 176.600 -0.844 0.000 1.046 366 K CA 1.783 57.502 56.287 -0.947 0.000 0.934 366 K CB -0.160 31.734 32.500 -1.010 0.000 0.717 366 K HN 0.159 nan 8.250 nan 0.000 0.438 367 S N 0.546 116.032 115.700 -0.357 0.000 2.374 367 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 367 S C 2.266 176.868 174.600 0.003 0.000 1.037 367 S CA 1.443 59.656 58.200 0.022 0.000 1.024 367 S CB -1.192 62.125 63.200 0.194 0.000 0.861 367 S HN 0.427 nan 8.310 nan 0.000 0.456 368 G N 0.314 109.092 108.800 -0.036 0.000 2.422 368 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 368 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 368 G C 1.784 176.735 174.900 0.085 0.000 1.146 368 G CA 0.921 46.070 45.100 0.082 0.000 0.769 368 G HN 0.685 nan 8.290 nan 0.000 0.547 369 C N -0.710 118.537 119.300 -0.089 0.000 2.500 369 C HA 0.160 4.620 4.460 -0.000 0.000 0.279 369 C C 2.451 177.339 174.990 -0.170 0.000 1.288 369 C CA 0.771 59.707 59.018 -0.136 0.000 1.710 369 C CB -1.136 26.435 27.740 -0.282 0.000 2.052 369 C HN 0.551 nan 8.230 nan 0.000 0.488 370 Y N 1.364 121.561 120.300 -0.172 0.000 2.165 370 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 370 Y C 2.839 178.715 175.900 -0.039 0.000 1.155 370 Y CA 0.990 59.017 58.100 -0.121 0.000 1.164 370 Y CB -0.463 37.951 38.460 -0.077 0.000 0.978 370 Y HN 0.450 nan 8.280 nan 0.000 0.513 371 A N 0.565 123.472 122.820 0.146 0.000 1.851 371 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 371 A C 2.437 179.898 177.584 -0.205 0.000 1.195 371 A CA 2.018 54.044 52.037 -0.018 0.000 0.622 371 A CB -1.379 17.606 19.000 -0.025 0.000 0.831 371 A HN 0.442 nan 8.150 nan 0.000 0.444 372 A N -0.466 122.314 122.820 -0.066 0.000 1.917 372 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 372 A C 2.238 179.824 177.584 0.003 0.000 1.182 372 A CA 1.958 54.001 52.037 0.010 0.000 0.633 372 A CB -0.551 18.596 19.000 0.246 0.000 0.819 372 A HN 0.578 nan 8.150 nan 0.000 0.448 373 R N -0.623 119.879 120.500 0.002 0.000 2.091 373 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 373 R C 1.985 178.310 176.300 0.042 0.000 1.136 373 R CA 1.518 57.637 56.100 0.032 0.000 0.959 373 R CB -0.342 29.954 30.300 -0.007 0.000 0.856 373 R HN 0.538 nan 8.270 nan 0.000 0.437 374 N N 0.254 118.973 118.700 0.032 0.000 2.166 374 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 374 N C 1.915 177.443 175.510 0.030 0.000 1.019 374 N CA 1.579 54.671 53.050 0.070 0.000 0.856 374 N CB -0.325 38.287 38.487 0.208 0.000 0.993 374 N HN 0.210 nan 8.380 nan 0.000 0.426 375 V N -0.636 119.216 119.914 -0.103 0.000 2.490 375 V HA -0.088 4.032 4.120 -0.000 0.000 0.250 375 V C 1.728 177.833 176.094 0.019 0.000 1.061 375 V CA 1.254 63.517 62.300 -0.063 0.000 1.064 375 V CB -0.484 31.229 31.823 -0.184 0.000 0.670 375 V HN 0.082 nan 8.190 nan 0.000 0.461 376 M N 0.866 120.483 119.600 0.029 0.000 2.740 376 M HA 0.291 4.771 4.480 -0.000 0.000 0.230 376 M C 1.761 178.093 176.300 0.053 0.000 1.100 376 M CA 0.912 56.245 55.300 0.056 0.000 1.047 376 M CB -1.202 31.447 32.600 0.082 0.000 1.652 376 M HN 0.838 nan 8.290 nan 0.000 0.528 377 G N -0.250 108.578 108.800 0.046 0.000 2.313 377 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 377 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 377 G C 0.178 175.097 174.900 0.031 0.000 1.023 377 G CA -0.292 44.830 45.100 0.037 0.000 0.626 377 G HN 0.463 nan 8.290 nan 0.000 0.503 378 E N 1.054 121.282 120.200 0.047 0.000 2.459 378 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 378 E C 0.011 176.638 176.600 0.045 0.000 1.055 378 E CA 0.366 56.796 56.400 0.051 0.000 0.957 378 E CB 0.335 30.075 29.700 0.068 0.000 0.952 378 E HN 0.102 nan 8.360 nan 0.000 0.448 379 K N 2.735 123.166 120.400 0.052 0.000 2.847 379 K HA 0.257 4.577 4.320 -0.000 0.000 0.213 379 K C -0.789 175.949 176.600 0.230 0.000 1.174 379 K CA -0.509 55.821 56.287 0.070 0.000 1.095 379 K CB -0.052 32.456 32.500 0.013 0.000 1.581 379 K HN 0.263 nan 8.250 nan 0.000 0.514 380 I N 1.502 122.203 120.570 0.218 0.000 2.353 380 I HA 0.063 4.233 4.170 -0.000 0.000 0.293 380 I C 0.632 176.827 176.117 0.130 0.000 0.992 380 I CA -0.175 61.183 61.300 0.097 0.000 1.268 380 I CB 1.376 39.335 38.000 -0.069 0.000 1.387 380 I HN 0.209 nan 8.210 nan 0.000 0.478 381 S N 6.315 121.981 115.700 -0.057 0.000 2.509 381 S HA 0.689 5.159 4.470 -0.000 0.000 0.297 381 S C -0.976 173.559 174.600 -0.108 0.000 1.118 381 S CA -0.631 57.432 58.200 -0.229 0.000 1.074 381 S CB 1.510 64.498 63.200 -0.353 0.000 1.038 381 S HN 0.452 nan 8.310 nan 0.000 0.498 382 Y N 1.574 121.765 120.300 -0.183 0.000 2.421 382 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 382 Y C -0.919 174.988 175.900 0.012 0.000 0.996 382 Y CA -0.806 57.260 58.100 -0.057 0.000 1.046 382 Y CB 2.033 40.590 38.460 0.163 0.000 1.226 382 Y HN 0.984 nan 8.280 nan 0.000 0.445 383 T N 4.792 119.049 114.554 -0.496 0.000 3.233 383 T HA 0.286 4.636 4.350 -0.000 0.000 0.324 383 T C -3.173 171.302 174.700 -0.374 0.000 0.992 383 T CA -1.532 60.308 62.100 -0.433 0.000 1.414 383 T CB 0.765 69.520 68.868 -0.189 0.000 0.935 383 T HN 0.508 nan 8.240 nan 0.000 0.544 384 P HA 0.031 nan 4.420 nan 0.000 0.249 384 P C -0.478 176.975 177.300 0.254 0.000 1.140 384 P CA 0.564 63.662 63.100 -0.003 0.000 0.803 384 P CB -0.013 31.723 31.700 0.060 0.000 0.745 385 K N 1.607 122.154 120.400 0.244 0.000 2.551 385 K HA 0.368 4.688 4.320 -0.000 0.000 0.269 385 K C -0.651 175.929 176.600 -0.033 0.000 0.949 385 K CA -1.103 55.213 56.287 0.048 0.000 0.849 385 K CB 0.955 33.452 32.500 -0.005 0.000 1.411 385 K HN 0.042 nan 8.250 nan 0.000 0.432 386 N N 0.954 119.504 118.700 -0.250 0.000 2.608 386 N HA -0.197 4.543 4.740 -0.000 0.000 0.273 386 N C -1.627 173.817 175.510 -0.110 0.000 1.133 386 N CA 1.318 54.255 53.050 -0.189 0.000 0.726 386 N CB -1.264 37.181 38.487 -0.069 0.000 0.890 386 N HN 0.653 nan 8.380 nan 0.000 0.548 387 Y N -1.664 118.664 120.300 0.047 0.000 2.512 387 Y HA 0.782 5.332 4.550 -0.000 0.000 0.348 387 Y C -2.567 173.347 175.900 0.024 0.000 0.990 387 Y CA -2.821 55.267 58.100 -0.019 0.000 1.033 387 Y CB 0.586 39.031 38.460 -0.025 0.000 1.259 387 Y HN -0.034 nan 8.280 nan 0.000 0.461 388 P HA 0.257 nan 4.420 nan 0.000 0.272 388 P C -1.051 176.380 177.300 0.220 0.000 1.230 388 P CA 0.323 63.525 63.100 0.170 0.000 0.788 388 P CB 1.701 33.460 31.700 0.099 0.000 0.949 389 D N -0.482 119.920 120.400 0.002 0.000 2.615 389 D HA 0.683 5.323 4.640 -0.000 0.000 0.267 389 D C -1.432 174.529 176.300 -0.565 0.000 1.236 389 D CA -0.302 53.614 54.000 -0.139 0.000 0.839 389 D CB 1.574 42.385 40.800 0.018 0.000 1.380 389 D HN 0.371 nan 8.370 nan 0.000 0.433 390 F N -0.053 119.556 119.950 -0.570 0.000 2.741 390 F HA 0.740 5.266 4.527 -0.000 0.000 0.311 390 F C -2.387 173.300 175.800 -0.190 0.000 1.149 390 F CA -1.148 56.544 58.000 -0.514 0.000 0.930 390 F CB 0.674 39.429 39.000 -0.409 0.000 1.312 390 F HN 0.309 nan 8.300 nan 0.000 0.450 391 L N -0.122 120.952 121.223 -0.249 0.000 2.612 391 L HA 0.629 4.969 4.340 -0.000 0.000 0.256 391 L C -1.704 175.113 176.870 -0.089 0.000 0.949 391 L CA -0.757 53.927 54.840 -0.259 0.000 0.867 391 L CB 1.624 43.661 42.059 -0.036 0.000 1.417 391 L HN 0.819 nan 8.230 nan 0.000 0.414 392 H N 0.398 119.536 119.070 0.114 0.000 2.517 392 H HA 0.897 5.453 4.556 -0.000 0.000 0.346 392 H C -0.285 175.070 175.328 0.044 0.000 1.222 392 H CA 0.374 56.485 56.048 0.105 0.000 1.314 392 H CB 2.034 31.841 29.762 0.075 0.000 1.609 392 H HN 1.031 nan 8.280 nan 0.000 0.571 393 T N -2.719 111.934 114.554 0.164 0.000 2.631 393 T HA 0.083 4.433 4.350 -0.000 0.000 0.217 393 T C 0.529 175.142 174.700 -0.145 0.000 0.958 393 T CA -0.531 61.546 62.100 -0.038 0.000 1.308 393 T CB 0.613 69.514 68.868 0.056 0.000 1.866 393 T HN 0.609 nan 8.240 nan 0.000 0.429 394 H N -0.683 118.423 119.070 0.060 0.000 2.551 394 H HA 0.500 5.056 4.556 -0.000 0.000 0.271 394 H C -0.586 174.691 175.328 -0.085 0.000 0.984 394 H CA 0.062 56.080 56.048 -0.050 0.000 1.164 394 H CB 0.114 29.761 29.762 -0.192 0.000 1.437 394 H HN 0.301 nan 8.280 nan 0.000 0.550 395 Y N 0.065 120.436 120.300 0.117 0.000 2.633 395 Y HA 0.306 4.856 4.550 -0.000 0.000 0.339 395 Y C -0.027 175.861 175.900 -0.020 0.000 1.045 395 Y CA -1.310 56.714 58.100 -0.126 0.000 1.098 395 Y CB 1.640 40.002 38.460 -0.164 0.000 1.296 395 Y HN -0.050 nan 8.280 nan 0.000 0.494 396 E N 0.856 121.079 120.200 0.037 0.000 2.175 396 E HA 0.498 4.848 4.350 -0.000 0.000 0.278 396 E C -1.489 175.160 176.600 0.082 0.000 0.969 396 E CA -0.615 55.846 56.400 0.103 0.000 0.796 396 E CB 1.723 31.466 29.700 0.072 0.000 1.104 396 E HN 0.231 nan 8.360 nan 0.000 0.395 397 V N 2.904 122.875 119.914 0.095 0.000 2.325 397 V HA 0.237 4.357 4.120 -0.000 0.000 0.280 397 V C -0.419 175.715 176.094 0.068 0.000 1.016 397 V CA -0.683 61.715 62.300 0.162 0.000 0.818 397 V CB 1.201 33.181 31.823 0.262 0.000 1.019 397 V HN 0.555 nan 8.190 nan 0.000 0.434 398 S N 5.413 121.019 115.700 -0.156 0.000 2.525 398 S HA 0.918 5.388 4.470 -0.000 0.000 0.290 398 S C -0.584 173.801 174.600 -0.359 0.000 1.152 398 S CA -0.418 57.400 58.200 -0.637 0.000 1.072 398 S CB 1.085 63.428 63.200 -1.428 0.000 1.027 398 S HN 0.647 nan 8.310 nan 0.000 0.500 399 F N 0.793 120.758 119.950 0.025 0.000 2.668 399 F HA 0.872 5.399 4.527 -0.000 0.000 0.309 399 F C -1.384 174.597 175.800 0.302 0.000 1.117 399 F CA -1.538 56.629 58.000 0.278 0.000 0.951 399 F CB 0.791 39.953 39.000 0.270 0.000 1.323 399 F HN 0.466 nan 8.300 nan 0.000 0.451 400 L N -0.514 120.892 121.223 0.305 0.000 2.775 400 L HA 1.008 5.348 4.340 -0.000 0.000 0.263 400 L C -0.065 176.801 176.870 -0.006 0.000 1.017 400 L CA -0.186 54.743 54.840 0.147 0.000 0.891 400 L CB 1.247 43.348 42.059 0.069 0.000 1.482 400 L HN 1.902 nan 8.230 nan 0.000 0.410 401 G N 0.257 109.053 108.800 -0.007 0.000 2.641 401 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.254 401 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.254 401 G C -0.198 174.723 174.900 0.036 0.000 1.315 401 G CA 0.166 45.245 45.100 -0.034 0.000 0.907 401 G HN 0.958 nan 8.290 nan 0.000 0.572 402 M N 1.133 120.746 119.600 0.022 0.000 2.241 402 M HA 0.487 4.967 4.480 -0.000 0.000 0.335 402 M C 1.341 177.770 176.300 0.214 0.000 1.122 402 M CA 0.446 55.784 55.300 0.063 0.000 1.164 402 M CB 0.792 33.370 32.600 -0.037 0.000 1.459 402 M HN 0.928 nan 8.290 nan 0.000 0.461 403 G N 0.300 109.179 108.800 0.131 0.000 2.557 403 G HA2 0.167 4.127 3.960 -0.000 0.000 0.292 403 G HA3 0.167 4.127 3.960 -0.000 0.000 0.292 403 G C 0.377 175.257 174.900 -0.034 0.000 1.237 403 G CA -0.374 44.718 45.100 -0.013 0.000 0.978 403 G HN 0.915 nan 8.290 nan 0.000 0.498 404 E N -0.353 119.788 120.200 -0.098 0.000 2.001 404 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 404 E C 2.233 178.815 176.600 -0.030 0.000 1.002 404 E CA 1.636 58.008 56.400 -0.047 0.000 0.819 404 E CB -0.087 29.587 29.700 -0.043 0.000 0.769 404 E HN 0.528 nan 8.360 nan 0.000 0.454 405 E N 0.845 121.024 120.200 -0.035 0.000 2.114 405 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 405 E C 2.015 178.609 176.600 -0.009 0.000 1.008 405 E CA 1.571 57.959 56.400 -0.020 0.000 0.810 405 E CB -0.617 29.067 29.700 -0.027 0.000 0.739 405 E HN 0.532 nan 8.360 nan 0.000 0.456 406 E N 1.145 121.337 120.200 -0.014 0.000 2.038 406 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 406 E C 2.129 178.735 176.600 0.010 0.000 1.000 406 E CA 1.305 57.704 56.400 -0.002 0.000 0.803 406 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 406 E HN 0.250 nan 8.360 nan 0.000 0.448 407 A N 1.477 124.289 122.820 -0.013 0.000 1.940 407 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 407 A C 2.167 179.802 177.584 0.085 0.000 1.176 407 A CA 1.518 53.535 52.037 -0.035 0.000 0.631 407 A CB -0.508 18.423 19.000 -0.115 0.000 0.814 407 A HN 0.200 nan 8.150 nan 0.000 0.446 408 R N -0.696 119.836 120.500 0.053 0.000 2.070 408 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 408 R C 2.517 178.856 176.300 0.065 0.000 1.138 408 R CA 1.365 57.502 56.100 0.062 0.000 0.936 408 R CB -0.829 29.489 30.300 0.030 0.000 0.839 408 R HN 0.500 nan 8.270 nan 0.000 0.429 409 A N 1.360 124.206 122.820 0.044 0.000 2.032 409 A HA -0.131 4.189 4.320 -0.000 0.000 0.221 409 A C 1.957 179.571 177.584 0.051 0.000 1.165 409 A CA 1.780 53.838 52.037 0.035 0.000 0.645 409 A CB -0.399 18.613 19.000 0.022 0.000 0.807 409 A HN 0.425 nan 8.150 nan 0.000 0.453 410 A N -1.719 121.161 122.820 0.100 0.000 2.476 410 A HA 0.452 4.772 4.320 -0.000 0.000 0.263 410 A C 1.740 179.386 177.584 0.104 0.000 1.342 410 A CA 0.946 53.065 52.037 0.136 0.000 0.926 410 A CB -1.266 17.867 19.000 0.220 0.000 1.019 410 A HN 1.851 nan 8.150 nan 0.000 0.515 411 G N -0.736 108.090 108.800 0.042 0.000 2.284 411 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 411 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 411 G C 0.258 175.111 174.900 -0.079 0.000 0.997 411 G CA 0.723 45.792 45.100 -0.051 0.000 0.621 411 G HN 0.768 nan 8.290 nan 0.000 0.534 412 H N 0.801 119.868 119.070 -0.006 0.000 2.771 412 H HA 0.507 5.063 4.556 -0.000 0.000 0.364 412 H C 0.523 175.847 175.328 -0.006 0.000 1.133 412 H CA 0.593 56.637 56.048 -0.007 0.000 1.423 412 H CB 0.754 30.512 29.762 -0.007 0.000 1.425 412 H HN 0.323 nan 8.280 nan 0.000 0.606 413 E N 3.752 124.019 120.200 0.112 0.000 2.103 413 E HA 0.189 4.539 4.350 -0.000 0.000 0.254 413 E C -0.474 176.163 176.600 0.060 0.000 0.940 413 E CA -0.433 56.003 56.400 0.060 0.000 0.771 413 E CB 0.124 29.841 29.700 0.030 0.000 1.153 413 E HN 0.556 nan 8.360 nan 0.000 0.428 414 I N 1.091 121.692 120.570 0.052 0.000 2.834 414 I HA 0.569 4.739 4.170 -0.000 0.000 0.305 414 I C -0.144 175.981 176.117 0.013 0.000 1.008 414 I CA -0.930 60.386 61.300 0.027 0.000 1.273 414 I CB 1.391 39.397 38.000 0.010 0.000 1.432 414 I HN 0.113 nan 8.210 nan 0.000 0.557 415 V N 0.349 120.264 119.914 0.002 0.000 2.876 415 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 415 V C -0.434 175.654 176.094 -0.010 0.000 1.085 415 V CA -0.368 61.931 62.300 -0.001 0.000 0.945 415 V CB 1.445 33.267 31.823 -0.001 0.000 1.017 415 V HN 0.968 nan 8.190 nan 0.000 0.428 416 T N 3.510 118.061 114.554 -0.006 0.000 2.879 416 T HA 0.677 5.027 4.350 -0.000 0.000 0.290 416 T C -1.338 173.357 174.700 -0.007 0.000 0.993 416 T CA -0.302 61.791 62.100 -0.012 0.000 0.975 416 T CB 1.197 70.064 68.868 -0.001 0.000 0.981 416 T HN 0.931 nan 8.240 nan 0.000 0.439 417 I N 5.745 126.304 120.570 -0.019 0.000 2.354 417 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 417 I C -0.510 175.614 176.117 0.011 0.000 0.989 417 I CA -0.236 61.067 61.300 0.005 0.000 1.188 417 I CB 0.658 38.667 38.000 0.016 0.000 1.342 417 I HN 0.778 nan 8.210 nan 0.000 0.457 418 K N 6.877 127.285 120.400 0.013 0.000 2.555 418 K HA 0.675 4.995 4.320 -0.000 0.000 0.279 418 K C -1.899 174.674 176.600 -0.045 0.000 0.986 418 K CA -1.019 55.242 56.287 -0.043 0.000 0.880 418 K CB 1.754 34.178 32.500 -0.127 0.000 1.474 418 K HN 0.330 nan 8.250 nan 0.000 0.433 419 M N 1.779 121.290 119.600 -0.148 0.000 2.393 419 M HA 0.421 4.901 4.480 -0.000 0.000 0.299 419 M C -2.674 173.510 176.300 -0.192 0.000 1.103 419 M CA -2.392 52.858 55.300 -0.083 0.000 0.910 419 M CB 1.632 34.258 32.600 0.043 0.000 1.659 419 M HN 0.583 nan 8.290 nan 0.000 0.445 420 P HA 0.297 nan 4.420 nan 0.000 0.273 420 P C -2.751 174.575 177.300 0.043 0.000 1.250 420 P CA -0.873 62.248 63.100 0.034 0.000 0.793 420 P CB -0.487 31.248 31.700 0.057 0.000 1.011 421 P HA 0.233 nan 4.420 nan 0.000 0.281 421 P C -0.809 176.519 177.300 0.046 0.000 1.264 421 P CA -0.297 62.828 63.100 0.042 0.000 0.824 421 P CB 0.366 32.086 31.700 0.035 0.000 1.092 422 D N 0.568 120.994 120.400 0.042 0.000 2.389 422 D HA 0.280 4.920 4.640 -0.000 0.000 0.263 422 D C 0.605 176.925 176.300 0.033 0.000 1.255 422 D CA 1.234 55.258 54.000 0.039 0.000 0.914 422 D CB -0.085 40.735 40.800 0.033 0.000 1.116 422 D HN 0.390 nan 8.370 nan 0.000 0.502 423 T N -1.290 113.285 114.554 0.034 0.000 2.762 423 T HA 0.294 4.644 4.350 -0.000 0.000 0.301 423 T C 0.607 175.324 174.700 0.028 0.000 1.299 423 T CA -0.990 61.127 62.100 0.029 0.000 1.005 423 T CB 1.155 70.041 68.868 0.030 0.000 1.377 423 T HN 0.343 nan 8.240 nan 0.000 0.504 424 E N 0.175 120.390 120.200 0.025 0.000 2.511 424 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 424 E C 0.929 177.544 176.600 0.025 0.000 1.066 424 E CA 0.516 56.929 56.400 0.022 0.000 0.871 424 E CB -0.497 29.214 29.700 0.019 0.000 0.863 424 E HN 0.668 nan 8.360 nan 0.000 0.520 425 N N 0.706 119.424 118.700 0.030 0.000 2.230 425 N HA 0.097 4.837 4.740 -0.000 0.000 0.202 425 N C 0.920 176.456 175.510 0.044 0.000 1.119 425 N CA -0.115 52.957 53.050 0.036 0.000 0.851 425 N CB 0.610 39.120 38.487 0.038 0.000 0.990 425 N HN 0.287 nan 8.380 nan 0.000 0.497 426 G N 2.188 111.013 108.800 0.042 0.000 2.661 426 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.327 426 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.327 426 G C 0.758 175.700 174.900 0.071 0.000 1.320 426 G CA 0.350 45.480 45.100 0.051 0.000 0.997 426 G HN 0.201 nan 8.290 nan 0.000 0.543 427 L N 1.198 122.476 121.223 0.091 0.000 2.275 427 L HA 0.025 4.365 4.340 -0.000 0.000 0.215 427 L C 1.375 178.334 176.870 0.148 0.000 1.119 427 L CA 0.651 55.570 54.840 0.131 0.000 0.790 427 L CB -0.481 41.694 42.059 0.194 0.000 0.919 427 L HN 0.381 nan 8.230 nan 0.000 0.443 428 N N 1.914 120.693 118.700 0.131 0.000 3.059 428 N HA 0.089 4.829 4.740 -0.000 0.000 0.321 428 N C -0.476 175.085 175.510 0.084 0.000 1.224 428 N CA 0.288 53.420 53.050 0.136 0.000 1.197 428 N CB 0.086 38.636 38.487 0.105 0.000 1.453 428 N HN 0.141 nan 8.380 nan 0.000 0.544 429 V N -3.448 116.506 119.914 0.067 0.000 3.087 429 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 429 V C 0.299 176.379 176.094 -0.023 0.000 1.187 429 V CA -1.297 61.015 62.300 0.019 0.000 0.999 429 V CB 1.511 33.349 31.823 0.026 0.000 1.049 429 V HN 0.074 nan 8.190 nan 0.000 0.431 430 A N 3.949 126.704 122.820 -0.109 0.000 2.478 430 A HA 0.629 4.949 4.320 -0.000 0.000 0.239 430 A C 0.129 177.653 177.584 -0.099 0.000 1.480 430 A CA 0.319 52.216 52.037 -0.233 0.000 1.308 430 A CB -1.435 17.225 19.000 -0.567 0.000 0.899 430 A HN 0.866 nan 8.150 nan 0.000 0.600 431 L N 0.394 121.611 121.223 -0.010 0.000 2.482 431 L HA 0.427 4.767 4.340 -0.000 0.000 0.263 431 L C -2.593 174.312 176.870 0.058 0.000 0.957 431 L CA -2.096 52.774 54.840 0.050 0.000 0.836 431 L CB 3.170 45.259 42.059 0.049 0.000 1.324 431 L HN 0.071 nan 8.230 nan 0.000 0.406 432 P HA 0.518 nan 4.420 nan 0.000 0.279 432 P C -1.348 176.057 177.300 0.176 0.000 1.276 432 P CA -0.428 62.785 63.100 0.187 0.000 0.801 432 P CB 1.951 33.728 31.700 0.129 0.000 1.127 433 A N -0.055 122.931 122.820 0.278 0.000 2.574 433 A HA 0.705 5.025 4.320 -0.000 0.000 0.297 433 A C -0.553 177.123 177.584 0.153 0.000 1.062 433 A CA -0.104 52.044 52.037 0.186 0.000 0.686 433 A CB 0.981 20.072 19.000 0.152 0.000 1.285 433 A HN 0.802 nan 8.150 nan 0.000 0.403 434 S N 0.326 116.103 115.700 0.127 0.000 2.655 434 S HA 0.432 4.902 4.470 -0.000 0.000 0.273 434 S C -1.711 172.955 174.600 0.111 0.000 1.177 434 S CA -0.767 57.473 58.200 0.067 0.000 0.918 434 S CB 0.104 63.333 63.200 0.048 0.000 1.217 434 S HN 0.691 nan 8.310 nan 0.000 0.492 435 D N 1.708 122.160 120.400 0.086 0.000 2.533 435 D HA 0.211 4.851 4.640 -0.000 0.000 0.236 435 D C 0.585 176.980 176.300 0.158 0.000 1.137 435 D CA 0.573 54.629 54.000 0.093 0.000 0.867 435 D CB 0.030 40.868 40.800 0.062 0.000 1.170 435 D HN 0.592 nan 8.370 nan 0.000 0.474 436 R N 0.450 121.018 120.500 0.113 0.000 3.954 436 R HA -0.172 4.168 4.340 -0.000 0.000 0.422 436 R C 1.021 177.489 176.300 0.281 0.000 1.091 436 R CA 1.562 57.710 56.100 0.079 0.000 1.168 436 R CB -2.836 27.374 30.300 -0.149 0.000 1.752 436 R HN 0.686 nan 8.270 nan 0.000 0.547 437 T N -4.650 110.121 114.554 0.362 0.000 3.058 437 T HA 0.254 4.604 4.350 -0.000 0.000 0.278 437 T C 1.593 176.528 174.700 0.392 0.000 0.974 437 T CA -0.324 62.097 62.100 0.535 0.000 0.893 437 T CB 0.153 69.311 68.868 0.484 0.000 1.138 437 T HN -0.166 nan 8.240 nan 0.000 0.529 438 M N 1.756 121.519 119.600 0.272 0.000 2.065 438 M HA 0.132 4.612 4.480 -0.000 0.000 0.259 438 M C 2.150 178.641 176.300 0.317 0.000 1.071 438 M CA 1.432 56.906 55.300 0.289 0.000 1.109 438 M CB -1.547 31.162 32.600 0.181 0.000 1.313 438 M HN 0.302 nan 8.290 nan 0.000 0.408 439 L N -1.473 119.841 121.223 0.152 0.000 2.043 439 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 439 L C 2.490 179.520 176.870 0.267 0.000 1.075 439 L CA 1.595 56.455 54.840 0.033 0.000 0.752 439 L CB -0.859 41.078 42.059 -0.203 0.000 0.891 439 L HN 0.244 nan 8.230 nan 0.000 0.432 440 Y N -0.790 119.736 120.300 0.378 0.000 2.224 440 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 440 Y C 2.611 178.627 175.900 0.193 0.000 1.146 440 Y CA 0.710 59.000 58.100 0.316 0.000 1.182 440 Y CB -0.402 38.197 38.460 0.232 0.000 0.983 440 Y HN 0.169 nan 8.280 nan 0.000 0.524 441 A N -0.240 122.767 122.820 0.312 0.000 1.902 441 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 441 A C 1.539 179.027 177.584 -0.159 0.000 1.181 441 A CA 1.524 53.587 52.037 0.043 0.000 0.623 441 A CB -0.959 18.029 19.000 -0.019 0.000 0.818 441 A HN 0.468 nan 8.150 nan 0.000 0.443 442 F N -0.026 120.008 119.950 0.140 0.000 2.695 442 F HA 0.305 4.832 4.527 -0.000 0.000 0.303 442 F C 1.626 177.508 175.800 0.137 0.000 1.091 442 F CA -0.269 57.795 58.000 0.108 0.000 1.300 442 F CB -0.139 38.892 39.000 0.051 0.000 1.071 442 F HN 0.217 nan 8.300 nan 0.000 0.578 443 G N 0.423 109.426 108.800 0.337 0.000 2.606 443 G HA2 0.177 4.136 3.960 -0.000 0.000 0.252 443 G HA3 0.177 4.136 3.960 -0.000 0.000 0.252 443 G C -0.530 174.548 174.900 0.298 0.000 1.206 443 G CA -0.563 44.776 45.100 0.399 0.000 0.861 443 G HN 0.026 nan 8.290 nan 0.000 0.561 444 K N 0.336 120.905 120.400 0.282 0.000 2.363 444 K HA 0.417 4.737 4.320 -0.000 0.000 0.289 444 K C 1.130 177.839 176.600 0.182 0.000 1.063 444 K CA 0.730 57.134 56.287 0.196 0.000 0.967 444 K CB 0.078 32.675 32.500 0.162 0.000 0.987 444 K HN 1.268 nan 8.250 nan 0.000 0.473 445 G N 3.275 112.178 108.800 0.171 0.000 2.179 445 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 445 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 445 G C 0.530 175.589 174.900 0.265 0.000 1.010 445 G CA 0.949 46.171 45.100 0.204 0.000 0.736 445 G HN 0.836 nan 8.290 nan 0.000 0.513 446 T N -3.977 110.669 114.554 0.152 0.000 3.044 446 T HA 0.632 4.982 4.350 -0.000 0.000 0.260 446 T C 2.289 176.905 174.700 -0.140 0.000 1.019 446 T CA 1.189 63.262 62.100 -0.045 0.000 0.921 446 T CB 0.527 69.476 68.868 0.135 0.000 1.053 446 T HN 1.269 nan 8.240 nan 0.000 0.533 447 A N 3.206 126.044 122.820 0.030 0.000 1.892 447 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 447 A C 2.021 179.624 177.584 0.032 0.000 1.188 447 A CA 2.254 54.320 52.037 0.049 0.000 0.631 447 A CB -1.484 17.563 19.000 0.078 0.000 0.822 447 A HN 0.959 nan 8.150 nan 0.000 0.447 448 H N -2.074 117.063 119.070 0.111 0.000 2.518 448 H HA -0.003 4.553 4.556 -0.000 0.000 0.294 448 H C 1.509 176.947 175.328 0.182 0.000 1.083 448 H CA 1.493 57.618 56.048 0.129 0.000 1.264 448 H CB -0.569 29.251 29.762 0.097 0.000 1.370 448 H HN 0.498 nan 8.280 nan 0.000 0.560 449 M N 0.929 120.404 119.600 -0.209 0.000 2.495 449 M HA 0.047 4.527 4.480 -0.000 0.000 0.237 449 M C 1.766 178.105 176.300 0.065 0.000 1.131 449 M CA 0.516 55.766 55.300 -0.083 0.000 1.032 449 M CB 0.299 32.697 32.600 -0.337 0.000 1.513 449 M HN 0.469 nan 8.290 nan 0.000 0.488 450 S N 0.120 115.891 115.700 0.119 0.000 2.488 450 S HA 0.113 4.583 4.470 -0.000 0.000 0.246 450 S C 1.146 175.814 174.600 0.115 0.000 0.992 450 S CA 0.508 58.807 58.200 0.165 0.000 0.963 450 S CB -0.729 62.535 63.200 0.107 0.000 0.754 450 S HN 0.664 nan 8.310 nan 0.000 0.519 451 G N 0.268 109.103 108.800 0.059 0.000 2.384 451 G HA2 0.256 4.216 3.960 -0.000 0.000 0.668 451 G HA3 0.256 4.216 3.960 -0.000 0.000 0.668 451 G C -1.286 173.414 174.900 -0.332 0.000 1.280 451 G CA -0.546 44.483 45.100 -0.118 0.000 0.992 451 G HN 0.819 nan 8.290 nan 0.000 0.512 452 F N 0.864 120.409 119.950 -0.676 0.000 2.650 452 F HA 0.730 5.257 4.527 -0.000 0.000 0.310 452 F C -0.766 174.777 175.800 -0.428 0.000 1.112 452 F CA 0.043 57.611 58.000 -0.720 0.000 0.986 452 F CB 1.927 40.134 39.000 -1.321 0.000 1.285 452 F HN 1.077 nan 8.300 nan 0.000 0.440 453 Q N 4.817 123.980 119.800 -1.063 0.000 2.426 453 Q HA 0.522 4.862 4.340 -0.000 0.000 0.278 453 Q C -2.255 173.453 176.000 -0.486 0.000 1.007 453 Q CA -1.191 54.307 55.803 -0.508 0.000 0.850 453 Q CB 3.204 31.829 28.738 -0.188 0.000 1.427 453 Q HN 0.766 nan 8.270 nan 0.000 0.391 454 K N 1.913 122.306 120.400 -0.013 0.000 2.533 454 K HA 0.680 5.000 4.320 -0.000 0.000 0.272 454 K C -1.857 174.733 176.600 -0.017 0.000 0.985 454 K CA -0.822 55.460 56.287 -0.008 0.000 0.876 454 K CB 2.405 34.889 32.500 -0.028 0.000 1.452 454 K HN 0.781 nan 8.250 nan 0.000 0.439 455 I N 2.737 123.220 120.570 -0.144 0.000 2.569 455 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 455 I C -1.172 174.870 176.117 -0.125 0.000 1.088 455 I CA -1.045 60.068 61.300 -0.312 0.000 1.047 455 I CB 2.259 39.886 38.000 -0.621 0.000 1.237 455 I HN 0.308 nan 8.210 nan 0.000 0.421 456 V N 7.754 127.618 119.914 -0.082 0.000 2.350 456 V HA 0.468 4.588 4.120 -0.000 0.000 0.276 456 V C 0.089 176.130 176.094 -0.089 0.000 1.028 456 V CA -0.259 62.010 62.300 -0.051 0.000 0.860 456 V CB 1.245 33.064 31.823 -0.007 0.000 0.990 456 V HN 0.417 nan 8.190 nan 0.000 0.453 457 I N 3.191 123.720 120.570 -0.069 0.000 2.603 457 I HA 0.437 4.607 4.170 -0.000 0.000 0.300 457 I C -0.427 175.671 176.117 -0.031 0.000 1.017 457 I CA -0.686 60.577 61.300 -0.061 0.000 1.098 457 I CB 2.216 40.184 38.000 -0.054 0.000 1.279 457 I HN 0.442 nan 8.210 nan 0.000 0.437 458 D N 4.462 124.853 120.400 -0.014 0.000 2.347 458 D HA 0.367 5.007 4.640 -0.000 0.000 0.235 458 D C -0.189 176.128 176.300 0.029 0.000 1.149 458 D CA -0.123 53.899 54.000 0.037 0.000 0.850 458 D CB 1.486 42.341 40.800 0.092 0.000 1.061 458 D HN 0.603 nan 8.370 nan 0.000 0.487 459 A N 3.917 126.754 122.820 0.029 0.000 2.477 459 A HA 0.302 4.622 4.320 -0.000 0.000 0.246 459 A C 0.152 177.749 177.584 0.020 0.000 1.078 459 A CA -0.110 51.938 52.037 0.018 0.000 0.770 459 A CB 0.043 19.052 19.000 0.016 0.000 1.011 459 A HN 0.636 nan 8.150 nan 0.000 0.494 460 K N 1.060 121.468 120.400 0.012 0.000 6.536 460 K HA -0.095 4.225 4.320 -0.000 0.000 0.703 460 K C 0.337 176.947 176.600 0.016 0.000 1.892 460 K CA 1.368 57.661 56.287 0.010 0.000 1.651 460 K CB -1.760 30.744 32.500 0.007 0.000 1.852 460 K HN 1.366 nan 8.250 nan 0.000 0.324 461 T N 0.229 114.791 114.554 0.012 0.000 5.298 461 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 461 T C -0.261 174.449 174.700 0.016 0.000 2.217 461 T CA 0.671 62.781 62.100 0.016 0.000 3.801 461 T CB -0.819 68.065 68.868 0.027 0.000 0.269 461 T HN 0.679 nan 8.240 nan 0.000 1.101 462 R N 1.871 122.376 120.500 0.009 0.000 3.755 462 R HA -0.077 4.263 4.340 -0.000 0.000 0.137 462 R C 0.014 176.308 176.300 -0.009 0.000 0.292 462 R CA 0.860 56.960 56.100 -0.000 0.000 0.706 462 R CB -0.769 29.529 30.300 -0.003 0.000 1.361 462 R HN 0.354 nan 8.270 nan 0.000 0.443 463 K N 1.148 121.542 120.400 -0.009 0.000 2.316 463 K HA 0.298 4.618 4.320 -0.000 0.000 0.251 463 K C -0.442 176.127 176.600 -0.053 0.000 0.934 463 K CA -1.001 55.272 56.287 -0.024 0.000 0.802 463 K CB 2.520 35.016 32.500 -0.007 0.000 1.171 463 K HN -0.003 nan 8.250 nan 0.000 0.426 464 V N 5.232 125.101 119.914 -0.074 0.000 2.415 464 V HA -0.036 4.084 4.120 -0.000 0.000 0.267 464 V C 1.056 177.076 176.094 -0.123 0.000 1.042 464 V CA 0.051 62.282 62.300 -0.114 0.000 1.000 464 V CB 0.393 32.129 31.823 -0.145 0.000 1.015 464 V HN 0.651 nan 8.190 nan 0.000 0.478 465 L N 4.352 125.494 121.223 -0.135 0.000 2.270 465 L HA 0.407 4.747 4.340 -0.000 0.000 0.210 465 L C 1.161 177.953 176.870 -0.129 0.000 1.104 465 L CA 1.032 55.780 54.840 -0.154 0.000 0.804 465 L CB -0.809 41.113 42.059 -0.228 0.000 0.937 465 L HN 0.810 nan 8.230 nan 0.000 0.450 466 G N -1.765 106.956 108.800 -0.132 0.000 2.655 466 G HA2 0.632 4.592 3.960 -0.000 0.000 0.296 466 G HA3 0.632 4.592 3.960 -0.000 0.000 0.296 466 G C -1.875 172.860 174.900 -0.275 0.000 1.485 466 G CA 0.013 45.021 45.100 -0.152 0.000 0.869 466 G HN 0.160 nan 8.290 nan 0.000 0.540 467 A N 1.531 124.073 122.820 -0.463 0.000 2.350 467 A HA 0.933 5.253 4.320 -0.000 0.000 0.324 467 A C -0.824 176.546 177.584 -0.358 0.000 1.118 467 A CA -0.728 51.033 52.037 -0.460 0.000 0.783 467 A CB 1.191 19.802 19.000 -0.648 0.000 1.236 467 A HN 0.785 nan 8.150 nan 0.000 0.457 468 H N 1.894 121.221 119.070 0.429 0.000 2.856 468 H HA 0.448 5.004 4.556 -0.000 0.000 0.355 468 H C -1.626 174.033 175.328 0.553 0.000 1.079 468 H CA -0.361 56.000 56.048 0.521 0.000 1.240 468 H CB 1.937 31.890 29.762 0.318 0.000 1.701 468 H HN 0.837 nan 8.280 nan 0.000 0.527 469 H N 2.183 121.496 119.070 0.404 0.000 3.042 469 H HA 0.307 4.863 4.556 -0.000 0.000 0.345 469 H C -1.929 173.438 175.328 0.066 0.000 1.052 469 H CA -0.411 55.749 56.048 0.185 0.000 1.311 469 H CB 1.488 31.343 29.762 0.155 0.000 1.810 469 H HN 0.360 nan 8.280 nan 0.000 0.505 470 V N 5.407 125.164 119.914 -0.261 0.000 2.409 470 V HA 0.716 4.836 4.120 -0.000 0.000 0.291 470 V C 0.718 176.512 176.094 -0.501 0.000 1.020 470 V CA 0.488 62.686 62.300 -0.170 0.000 0.848 470 V CB 0.909 32.748 31.823 0.026 0.000 0.990 470 V HN 1.072 nan 8.190 nan 0.000 0.430 471 G N 4.106 112.768 108.800 -0.231 0.000 2.458 471 G HA2 0.230 4.190 3.960 -0.000 0.000 0.066 471 G HA3 0.230 4.190 3.960 -0.000 0.000 0.066 471 G C -1.731 172.966 174.900 -0.340 0.000 0.986 471 G CA -0.280 44.716 45.100 -0.172 0.000 1.131 471 G HN 0.468 nan 8.290 nan 0.000 0.453 472 Y N -0.835 119.705 120.300 0.399 0.000 2.592 472 Y HA 0.516 5.066 4.550 -0.000 0.000 0.334 472 Y C 0.807 176.765 175.900 0.096 0.000 1.136 472 Y CA 0.193 58.425 58.100 0.220 0.000 1.042 472 Y CB 2.068 40.646 38.460 0.196 0.000 1.325 472 Y HN 2.043 nan 8.280 nan 0.000 0.457 473 G N -0.026 108.870 108.800 0.161 0.000 2.160 473 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.244 473 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.244 473 G C 0.412 175.247 174.900 -0.109 0.000 1.022 473 G CA 0.654 45.775 45.100 0.035 0.000 0.741 473 G HN 1.311 nan 8.290 nan 0.000 0.508 474 A N -0.672 121.972 122.820 -0.292 0.000 2.026 474 A HA 0.488 4.808 4.320 -0.000 0.000 0.201 474 A C 1.955 179.352 177.584 -0.311 0.000 1.318 474 A CA 1.637 53.398 52.037 -0.460 0.000 0.857 474 A CB -0.148 18.057 19.000 -1.324 0.000 0.939 474 A HN 0.388 nan 8.150 nan 0.000 0.476 475 K N 0.413 120.578 120.400 -0.391 0.000 2.052 475 K HA -0.312 4.008 4.320 -0.000 0.000 0.215 475 K C 1.533 177.996 176.600 -0.227 0.000 1.053 475 K CA 2.419 58.456 56.287 -0.417 0.000 0.934 475 K CB -0.372 31.799 32.500 -0.548 0.000 0.717 475 K HN 0.396 nan 8.250 nan 0.000 0.450 476 D N -0.683 119.630 120.400 -0.145 0.000 2.178 476 D HA -0.092 4.547 4.640 -0.000 0.000 0.201 476 D C 1.658 178.001 176.300 0.072 0.000 0.980 476 D CA 1.263 55.234 54.000 -0.049 0.000 0.842 476 D CB 0.035 40.852 40.800 0.028 0.000 0.948 476 D HN 0.400 nan 8.370 nan 0.000 0.472 477 A N -0.304 122.599 122.820 0.139 0.000 1.873 477 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 477 A C 1.877 179.607 177.584 0.244 0.000 1.186 477 A CA 0.880 53.066 52.037 0.248 0.000 0.616 477 A CB -1.108 18.007 19.000 0.191 0.000 0.823 477 A HN 0.279 nan 8.150 nan 0.000 0.442 478 F N 1.070 120.981 119.950 -0.064 0.000 2.287 478 F HA -0.253 4.274 4.527 -0.000 0.000 0.301 478 F C 2.612 178.326 175.800 -0.143 0.000 1.069 478 F CA 1.505 59.459 58.000 -0.076 0.000 1.372 478 F CB -0.598 38.342 39.000 -0.100 0.000 1.056 478 F HN 0.419 nan 8.300 nan 0.000 0.523 479 Q N -1.190 118.545 119.800 -0.109 0.000 2.020 479 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 479 Q C 2.052 177.829 176.000 -0.371 0.000 0.982 479 Q CA 2.174 57.751 55.803 -0.377 0.000 0.838 479 Q CB -0.686 27.586 28.738 -0.778 0.000 0.899 479 Q HN 0.476 nan 8.270 nan 0.000 0.423 480 Y N 0.422 120.722 120.300 -0.000 0.000 2.243 480 Y HA -0.122 4.428 4.550 -0.000 0.000 0.293 480 Y C 2.225 178.103 175.900 -0.036 0.000 1.124 480 Y CA 0.237 58.328 58.100 -0.015 0.000 1.159 480 Y CB -0.316 38.141 38.460 -0.006 0.000 1.008 480 Y HN 0.070 nan 8.280 nan 0.000 0.527 481 L N 1.191 122.462 121.223 0.080 0.000 2.081 481 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 481 L C 1.830 178.642 176.870 -0.097 0.000 1.080 481 L CA 2.003 56.819 54.840 -0.040 0.000 0.754 481 L CB -0.994 40.963 42.059 -0.170 0.000 0.893 481 L HN 0.245 nan 8.230 nan 0.000 0.433 482 N N -1.170 117.467 118.700 -0.105 0.000 2.106 482 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 482 N C 1.786 177.265 175.510 -0.053 0.000 1.029 482 N CA 1.573 54.566 53.050 -0.095 0.000 0.848 482 N CB -0.218 38.225 38.487 -0.072 0.000 1.007 482 N HN 0.217 nan 8.380 nan 0.000 0.423 483 V N 0.901 120.799 119.914 -0.026 0.000 2.282 483 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 483 V C 2.283 178.378 176.094 0.003 0.000 1.057 483 V CA 1.574 63.875 62.300 0.001 0.000 1.032 483 V CB -0.564 31.284 31.823 0.041 0.000 0.645 483 V HN 0.378 nan 8.190 nan 0.000 0.447 484 L N -0.969 120.256 121.223 0.004 0.000 2.056 484 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 484 L C 2.318 179.172 176.870 -0.027 0.000 1.078 484 L CA 1.562 56.399 54.840 -0.004 0.000 0.749 484 L CB -0.451 41.609 42.059 0.001 0.000 0.901 484 L HN 0.269 nan 8.230 nan 0.000 0.433 485 I N -0.183 120.356 120.570 -0.052 0.000 2.335 485 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 485 I C 2.395 178.483 176.117 -0.048 0.000 1.129 485 I CA 1.396 62.654 61.300 -0.069 0.000 1.402 485 I CB -0.312 37.622 38.000 -0.110 0.000 1.069 485 I HN 0.254 nan 8.210 nan 0.000 0.424 486 K N 0.489 120.868 120.400 -0.035 0.000 2.211 486 K HA -0.144 4.175 4.320 -0.000 0.000 0.203 486 K C 1.990 178.584 176.600 -0.010 0.000 1.050 486 K CA 0.937 57.212 56.287 -0.020 0.000 0.945 486 K CB -0.067 32.427 32.500 -0.011 0.000 0.732 486 K HN 0.451 nan 8.250 nan 0.000 0.451 487 Q N -0.144 119.651 119.800 -0.007 0.000 2.369 487 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 487 Q C 0.210 176.207 176.000 -0.004 0.000 0.963 487 Q CA 0.649 56.451 55.803 -0.001 0.000 0.894 487 Q CB 0.366 29.106 28.738 0.003 0.000 0.965 487 Q HN 0.402 nan 8.270 nan 0.000 0.475 488 G N 1.677 110.469 108.800 -0.012 0.000 2.826 488 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.623 488 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.623 488 G C -1.322 173.568 174.900 -0.016 0.000 1.127 488 G CA -0.694 44.399 45.100 -0.013 0.000 1.165 488 G HN 0.112 nan 8.290 nan 0.000 0.504 489 L N 3.289 124.495 121.223 -0.028 0.000 2.296 489 L HA 0.894 5.234 4.340 -0.000 0.000 0.286 489 L C 0.855 177.705 176.870 -0.032 0.000 1.023 489 L CA 0.107 54.929 54.840 -0.030 0.000 0.812 489 L CB 1.697 43.730 42.059 -0.044 0.000 1.223 489 L HN 0.834 nan 8.230 nan 0.000 0.421 490 T N 1.264 115.804 114.554 -0.022 0.000 2.902 490 T HA 0.241 4.590 4.350 -0.000 0.000 0.283 490 T C 1.139 175.826 174.700 -0.022 0.000 1.009 490 T CA -0.176 61.912 62.100 -0.020 0.000 1.051 490 T CB 1.550 70.411 68.868 -0.011 0.000 0.999 490 T HN 0.485 nan 8.240 nan 0.000 0.474 491 V N 1.587 121.486 119.914 -0.025 0.000 2.527 491 V HA -0.198 3.922 4.120 -0.000 0.000 0.255 491 V C 1.739 177.828 176.094 -0.009 0.000 1.081 491 V CA 2.358 64.645 62.300 -0.022 0.000 1.092 491 V CB -0.803 31.007 31.823 -0.021 0.000 0.673 491 V HN 0.934 nan 8.190 nan 0.000 0.470 492 D N -0.265 120.131 120.400 -0.007 0.000 2.091 492 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 492 D C 2.028 178.328 176.300 -0.001 0.000 0.980 492 D CA 1.683 55.682 54.000 -0.003 0.000 0.831 492 D CB -0.229 40.569 40.800 -0.003 0.000 0.987 492 D HN 0.638 nan 8.370 nan 0.000 0.460 493 E N 0.471 120.670 120.200 -0.003 0.000 2.204 493 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 493 E C 2.042 178.644 176.600 0.003 0.000 0.990 493 E CA 0.242 56.641 56.400 -0.001 0.000 0.821 493 E CB 0.019 29.717 29.700 -0.003 0.000 0.750 493 E HN 0.094 nan 8.360 nan 0.000 0.477 494 L N 0.419 121.644 121.223 0.003 0.000 2.044 494 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 494 L C 2.160 179.047 176.870 0.028 0.000 1.075 494 L CA 2.016 56.865 54.840 0.015 0.000 0.747 494 L CB -0.810 41.255 42.059 0.009 0.000 0.903 494 L HN 0.063 nan 8.230 nan 0.000 0.435 495 G N -1.346 107.467 108.800 0.021 0.000 2.708 495 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.210 495 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.210 495 G C 1.027 175.935 174.900 0.014 0.000 1.141 495 G CA 0.663 45.776 45.100 0.022 0.000 0.788 495 G HN 0.465 nan 8.290 nan 0.000 0.531 496 D N -0.159 120.249 120.400 0.012 0.000 2.369 496 D HA 0.151 4.791 4.640 -0.000 0.000 0.211 496 D C 1.330 177.636 176.300 0.010 0.000 1.077 496 D CA -0.020 53.985 54.000 0.008 0.000 0.842 496 D CB 0.374 41.177 40.800 0.004 0.000 0.947 496 D HN 0.316 nan 8.370 nan 0.000 0.509 497 M N 0.691 120.301 119.600 0.017 0.000 2.163 497 M HA 0.087 4.567 4.480 -0.000 0.000 0.305 497 M C 0.122 176.434 176.300 0.020 0.000 1.166 497 M CA 0.214 55.525 55.300 0.019 0.000 1.132 497 M CB 0.731 33.347 32.600 0.027 0.000 1.413 497 M HN -0.269 nan 8.290 nan 0.000 0.478 498 D N 2.378 122.789 120.400 0.019 0.000 2.317 498 D HA 0.115 4.755 4.640 -0.000 0.000 0.234 498 D C -0.337 175.985 176.300 0.037 0.000 1.112 498 D CA -0.165 53.848 54.000 0.022 0.000 0.840 498 D CB 0.775 41.584 40.800 0.014 0.000 1.078 498 D HN 0.443 nan 8.370 nan 0.000 0.486 499 E N 2.605 122.835 120.200 0.050 0.000 2.313 499 E HA 0.204 4.553 4.350 -0.000 0.000 0.272 499 E C -0.653 176.012 176.600 0.107 0.000 1.038 499 E CA -0.588 55.863 56.400 0.085 0.000 0.863 499 E CB 1.651 31.414 29.700 0.106 0.000 1.060 499 E HN 0.378 nan 8.360 nan 0.000 0.402 500 L N 3.678 124.976 121.223 0.125 0.000 2.417 500 L HA 0.304 4.644 4.340 -0.000 0.000 0.258 500 L C -0.227 176.757 176.870 0.190 0.000 1.088 500 L CA -0.816 54.098 54.840 0.124 0.000 0.975 500 L CB -0.243 41.858 42.059 0.070 0.000 1.341 500 L HN 0.437 nan 8.230 nan 0.000 0.431 501 F N 3.194 123.170 119.950 0.044 0.000 2.484 501 F HA 0.257 4.784 4.527 -0.000 0.000 0.360 501 F C 0.439 176.273 175.800 0.057 0.000 1.101 501 F CA -0.399 57.636 58.000 0.058 0.000 1.251 501 F CB 0.662 39.684 39.000 0.035 0.000 1.132 501 F HN 0.150 nan 8.300 nan 0.000 0.570 502 L N 5.541 126.517 121.223 -0.411 0.000 2.331 502 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 502 L C -0.569 176.198 176.870 -0.172 0.000 1.106 502 L CA -0.885 53.425 54.840 -0.883 0.000 0.824 502 L CB 0.308 41.901 42.059 -0.777 0.000 1.142 502 L HN 0.568 nan 8.230 nan 0.000 0.443 503 N N 2.672 121.426 118.700 0.090 0.000 2.400 503 N HA 0.371 5.111 4.740 -0.000 0.000 0.288 503 N C -2.355 173.136 175.510 -0.031 0.000 1.024 503 N CA -2.524 50.584 53.050 0.098 0.000 0.894 503 N CB 1.162 39.748 38.487 0.166 0.000 1.173 503 N HN 0.139 nan 8.380 nan 0.000 0.487 504 P HA -0.164 nan 4.420 nan 0.000 0.218 504 P C -0.105 177.056 177.300 -0.232 0.000 1.152 504 P CA 1.843 64.906 63.100 -0.063 0.000 0.857 504 P CB -0.001 31.689 31.700 -0.017 0.000 0.787 505 T N -3.200 111.162 114.554 -0.319 0.000 2.756 505 T HA 0.244 4.594 4.350 -0.000 0.000 0.290 505 T C 0.384 174.782 174.700 -0.504 0.000 0.985 505 T CA -0.627 61.070 62.100 -0.672 0.000 0.955 505 T CB 0.316 68.657 68.868 -0.879 0.000 0.930 505 T HN 0.121 nan 8.240 nan 0.000 0.451 506 H N 2.796 121.674 119.070 -0.320 0.000 2.536 506 H HA 0.182 4.738 4.556 -0.000 0.000 0.276 506 H C 0.819 176.187 175.328 0.066 0.000 1.019 506 H CA -0.885 55.146 56.048 -0.029 0.000 1.159 506 H CB -0.301 29.507 29.762 0.076 0.000 1.373 506 H HN 0.580 nan 8.280 nan 0.000 0.584 507 F N 0.963 120.996 119.950 0.138 0.000 2.065 507 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 507 F C 2.367 178.198 175.800 0.052 0.000 1.112 507 F CA 0.453 58.492 58.000 0.066 0.000 1.212 507 F CB -1.227 37.782 39.000 0.015 0.000 0.975 507 F HN 0.131 nan 8.300 nan 0.000 0.476 508 I N 0.451 121.166 120.570 0.243 0.000 2.077 508 I HA -0.405 3.765 4.170 -0.000 0.000 0.231 508 I C 2.864 179.038 176.117 0.095 0.000 1.011 508 I CA 2.164 63.546 61.300 0.137 0.000 1.304 508 I CB -1.125 36.938 38.000 0.103 0.000 1.019 508 I HN 0.239 nan 8.210 nan 0.000 0.388 509 Q N 1.846 121.687 119.800 0.067 0.000 2.062 509 Q HA -0.257 4.083 4.340 -0.000 0.000 0.209 509 Q C 2.182 178.194 176.000 0.021 0.000 0.996 509 Q CA 2.097 57.903 55.803 0.005 0.000 0.859 509 Q CB -1.272 27.419 28.738 -0.079 0.000 0.920 509 Q HN 0.594 nan 8.270 nan 0.000 0.415 510 L N 1.215 122.476 121.223 0.064 0.000 2.129 510 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 510 L C 2.706 179.608 176.870 0.052 0.000 1.087 510 L CA 1.444 56.323 54.840 0.065 0.000 0.757 510 L CB -0.478 41.655 42.059 0.123 0.000 0.896 510 L HN 0.229 nan 8.230 nan 0.000 0.434 511 S N -0.533 115.205 115.700 0.064 0.000 2.357 511 S HA -0.182 4.288 4.470 -0.000 0.000 0.221 511 S C 2.011 176.622 174.600 0.018 0.000 1.031 511 S CA 1.153 59.374 58.200 0.036 0.000 0.982 511 S CB -0.262 62.962 63.200 0.039 0.000 0.853 511 S HN 0.353 nan 8.310 nan 0.000 0.458 512 R N 0.607 121.117 120.500 0.017 0.000 2.133 512 R HA -0.147 4.193 4.340 -0.000 0.000 0.247 512 R C 2.140 178.439 176.300 -0.002 0.000 1.151 512 R CA 1.315 57.417 56.100 0.004 0.000 0.971 512 R CB -0.394 29.904 30.300 -0.002 0.000 0.866 512 R HN 0.287 nan 8.270 nan 0.000 0.447 513 L N 0.427 121.648 121.223 -0.003 0.000 2.007 513 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 513 L C 2.339 179.208 176.870 -0.002 0.000 1.073 513 L CA 1.724 56.560 54.840 -0.007 0.000 0.744 513 L CB -0.714 41.338 42.059 -0.011 0.000 0.898 513 L HN 0.038 nan 8.230 nan 0.000 0.435 514 R N -0.059 120.443 120.500 0.004 0.000 2.091 514 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 514 R C 2.196 178.496 176.300 0.001 0.000 1.136 514 R CA 1.544 57.646 56.100 0.003 0.000 0.959 514 R CB -1.025 29.278 30.300 0.006 0.000 0.856 514 R HN 0.493 nan 8.270 nan 0.000 0.437 515 A N -0.598 122.222 122.820 0.000 0.000 2.024 515 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 515 A C 2.279 179.862 177.584 -0.002 0.000 1.164 515 A CA 1.732 53.769 52.037 -0.001 0.000 0.643 515 A CB -1.143 17.857 19.000 -0.001 0.000 0.806 515 A HN 0.482 nan 8.150 nan 0.000 0.451 516 G N -0.420 108.378 108.800 -0.002 0.000 2.432 516 G HA2 0.026 3.986 3.960 -0.000 0.000 0.219 516 G HA3 0.026 3.986 3.960 -0.000 0.000 0.219 516 G C 0.976 175.874 174.900 -0.002 0.000 1.135 516 G CA 0.828 45.927 45.100 -0.003 0.000 0.767 516 G HN 0.479 nan 8.290 nan 0.000 0.550 517 S N 0.485 116.184 115.700 -0.002 0.000 2.573 517 S HA 0.180 4.650 4.470 -0.000 0.000 0.277 517 S C 1.318 175.918 174.600 -0.001 0.000 1.346 517 S CA -0.519 57.680 58.200 -0.001 0.000 1.034 517 S CB 1.334 64.534 63.200 0.000 0.000 0.879 517 S HN 0.177 nan 8.310 nan 0.000 0.528 518 K N 1.570 121.969 120.400 -0.000 0.000 2.025 518 K HA 0.034 4.354 4.320 -0.000 0.000 0.207 518 K C 0.087 176.688 176.600 0.000 0.000 1.049 518 K CA 1.133 57.420 56.287 -0.000 0.000 0.933 518 K CB -0.286 32.214 32.500 0.000 0.000 0.714 518 K HN 0.490 nan 8.250 nan 0.000 0.438 519 N N 1.223 119.923 118.700 0.001 0.000 2.417 519 N HA 0.160 4.900 4.740 -0.000 0.000 0.274 519 N C 0.962 176.473 175.510 0.002 0.000 0.987 519 N CA -0.124 52.927 53.050 0.002 0.000 0.912 519 N CB 1.874 40.362 38.487 0.002 0.000 1.177 519 N HN -0.068 nan 8.380 nan 0.000 0.490 520 L N 1.037 122.261 121.223 0.001 0.000 2.261 520 L HA -0.066 4.274 4.340 -0.000 0.000 0.216 520 L C 0.639 177.510 176.870 0.002 0.000 1.114 520 L CA 0.695 55.536 54.840 0.001 0.000 0.777 520 L CB -0.227 41.832 42.059 -0.001 0.000 0.910 520 L HN 0.295 nan 8.230 nan 0.000 0.440 521 V N -0.262 119.654 119.914 0.003 0.000 2.752 521 V HA -0.094 4.026 4.120 -0.000 0.000 0.306 521 V C 1.069 177.167 176.094 0.005 0.000 1.099 521 V CA 1.311 63.614 62.300 0.005 0.000 1.240 521 V CB 0.985 32.811 31.823 0.005 0.000 0.887 521 V HN 0.482 nan 8.190 nan 0.000 0.499 522 S N 2.727 118.431 115.700 0.007 0.000 6.541 522 S HA 0.095 4.565 4.470 -0.000 0.000 0.087 522 S C -0.191 174.415 174.600 0.011 0.000 1.262 522 S CA 0.436 58.641 58.200 0.008 0.000 1.323 522 S CB -0.731 62.474 63.200 0.008 0.000 1.739 522 S HN 0.639 nan 8.310 nan 0.000 0.531 523 L N 0.000 121.230 121.223 0.012 0.000 2.949 523 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 523 L CA 0.000 54.850 54.840 0.016 0.000 0.813 523 L CB 0.000 42.069 42.059 0.017 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502