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 2qe5_1_C DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQPE DATA SEQUENCE KGGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASXXXLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.565 174.600 -0.059 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 2 M N 3.172 122.729 119.600 -0.072 0.000 2.188 2 M HA 0.309 4.789 4.480 0.000 0.000 0.354 2 M C 1.884 178.058 176.300 -0.210 0.000 1.342 2 M CA -0.179 55.062 55.300 -0.099 0.000 1.117 2 M CB 0.698 33.263 32.600 -0.059 0.000 1.670 2 M HN 1.049 nan 8.290 nan 0.000 0.466 3 S N 3.500 119.005 115.700 -0.326 0.000 2.365 3 S HA -0.124 4.346 4.470 0.000 0.000 0.225 3 S C 0.358 174.522 174.600 -0.727 0.000 1.039 3 S CA 1.107 58.988 58.200 -0.532 0.000 1.033 3 S CB -0.256 62.541 63.200 -0.672 0.000 0.887 3 S HN 0.650 nan 8.310 nan 0.000 0.447 4 Y N -0.161 119.961 120.300 -0.296 0.000 2.576 4 Y HA 0.609 5.159 4.550 0.000 0.000 0.346 4 Y C -0.194 175.404 175.900 -0.503 0.000 1.018 4 Y CA -0.957 56.837 58.100 -0.511 0.000 1.050 4 Y CB 2.457 40.475 38.460 -0.737 0.000 1.280 4 Y HN -0.105 nan 8.280 nan 0.000 0.474 5 T N 1.602 115.867 114.554 -0.482 0.000 2.928 5 T HA 0.339 4.689 4.350 0.000 0.000 0.296 5 T C -1.630 172.845 174.700 -0.374 0.000 1.000 5 T CA -0.802 61.135 62.100 -0.273 0.000 0.989 5 T CB 0.392 69.204 68.868 -0.093 0.000 1.005 5 T HN 0.437 nan 8.240 nan 0.000 0.442 6 W N 1.783 123.140 121.300 0.096 0.000 2.689 6 W HA 0.475 5.135 4.660 0.000 0.000 0.340 6 W C 1.506 178.054 176.519 0.050 0.000 1.060 6 W CA -0.891 56.494 57.345 0.067 0.000 1.218 6 W CB 0.931 30.413 29.460 0.036 0.000 1.410 6 W HN 0.781 nan 8.180 nan 0.000 0.528 7 T N -1.374 113.358 114.554 0.296 0.000 2.975 7 T HA 0.353 4.703 4.350 0.000 0.000 0.220 7 T C 1.268 176.063 174.700 0.159 0.000 1.011 7 T CA 1.600 63.805 62.100 0.174 0.000 1.880 7 T CB -0.695 68.254 68.868 0.133 0.000 1.348 7 T HN 0.769 nan 8.240 nan 0.000 0.415 8 G N 0.035 108.909 108.800 0.124 0.000 4.225 8 G HA2 0.462 4.422 3.960 0.000 0.000 0.177 8 G HA3 0.462 4.422 3.960 0.000 0.000 0.177 8 G C 0.286 175.211 174.900 0.042 0.000 0.949 8 G CA 0.170 45.313 45.100 0.071 0.000 0.796 8 G HN 0.890 nan 8.290 nan 0.000 0.504 9 A N 1.740 124.598 122.820 0.062 0.000 2.511 9 A HA 0.575 4.895 4.320 0.000 0.000 0.242 9 A C 0.592 178.186 177.584 0.018 0.000 1.069 9 A CA 0.237 52.298 52.037 0.041 0.000 0.763 9 A CB 0.167 19.201 19.000 0.057 0.000 1.001 9 A HN 0.312 nan 8.150 nan 0.000 0.498 10 L N 2.604 123.822 121.223 -0.008 0.000 2.439 10 L HA 0.219 4.559 4.340 0.000 0.000 0.261 10 L C 0.360 177.209 176.870 -0.034 0.000 1.153 10 L CA -0.624 54.191 54.840 -0.042 0.000 0.808 10 L CB 0.592 42.627 42.059 -0.039 0.000 1.126 10 L HN 0.520 nan 8.230 nan 0.000 0.460 11 I N 1.826 122.356 120.570 -0.067 0.000 2.494 11 I HA 0.030 4.200 4.170 0.000 0.000 0.289 11 I C 0.738 176.844 176.117 -0.018 0.000 1.106 11 I CA 0.296 61.571 61.300 -0.041 0.000 1.369 11 I CB 0.252 38.207 38.000 -0.074 0.000 1.410 11 I HN 0.594 nan 8.210 nan 0.000 0.523 12 T N 6.205 120.760 114.554 0.002 0.000 2.859 12 T HA 0.605 4.955 4.350 0.000 0.000 0.281 12 T C -2.477 172.235 174.700 0.021 0.000 1.005 12 T CA -1.970 60.135 62.100 0.008 0.000 1.025 12 T CB 2.137 71.009 68.868 0.007 0.000 0.977 12 T HN 0.354 nan 8.240 nan 0.000 0.458 13 P HA 0.244 nan 4.420 nan 0.000 0.277 13 P C 0.690 178.009 177.300 0.032 0.000 1.240 13 P CA -0.679 62.440 63.100 0.032 0.000 0.798 13 P CB 0.857 32.575 31.700 0.031 0.000 0.979 14 C N 0.062 119.385 119.300 0.039 0.000 3.070 14 C HA 0.768 5.228 4.460 0.000 0.000 0.280 14 C C 0.810 175.820 174.990 0.033 0.000 1.264 14 C CA -0.263 58.775 59.018 0.034 0.000 1.690 14 C CB -0.831 26.933 27.740 0.041 0.000 2.049 14 C HN 0.670 nan 8.230 nan 0.000 0.636 15 A N 0.541 123.383 122.820 0.037 0.000 2.587 15 A HA 0.825 5.145 4.320 0.000 0.000 0.293 15 A C -0.196 177.416 177.584 0.045 0.000 1.087 15 A CA 0.171 52.232 52.037 0.039 0.000 0.692 15 A CB 0.157 19.182 19.000 0.042 0.000 1.291 15 A HN 1.241 nan 8.150 nan 0.000 0.407 16 A N 0.493 123.342 122.820 0.049 0.000 2.531 16 A HA 0.473 4.793 4.320 0.000 0.000 0.236 16 A C 0.005 177.632 177.584 0.073 0.000 1.062 16 A CA 0.516 52.587 52.037 0.057 0.000 0.760 16 A CB -0.288 18.747 19.000 0.058 0.000 0.995 16 A HN 0.665 nan 8.150 nan 0.000 0.501 17 E N 1.601 121.848 120.200 0.079 0.000 2.185 17 E HA 0.274 4.624 4.350 0.000 0.000 0.261 17 E C -0.873 175.809 176.600 0.137 0.000 0.879 17 E CA -0.418 56.040 56.400 0.097 0.000 0.756 17 E CB 1.694 31.438 29.700 0.073 0.000 1.152 17 E HN 0.748 nan 8.360 nan 0.000 0.416 18 E N 1.254 121.577 120.200 0.206 0.000 2.313 18 E HA 0.107 4.457 4.350 0.000 0.000 0.276 18 E C 0.276 177.091 176.600 0.359 0.000 1.031 18 E CA -0.001 56.573 56.400 0.291 0.000 0.857 18 E CB 0.942 30.879 29.700 0.394 0.000 1.040 18 E HN 0.577 nan 8.360 nan 0.000 0.408 19 S N 2.872 118.772 115.700 0.333 0.000 2.632 19 S HA 0.193 4.663 4.470 0.000 0.000 0.237 19 S C 0.179 175.036 174.600 0.429 0.000 1.037 19 S CA -0.405 57.990 58.200 0.326 0.000 1.009 19 S CB 0.508 63.828 63.200 0.200 0.000 0.974 19 S HN 0.255 nan 8.310 nan 0.000 0.544 20 K N 1.652 122.292 120.400 0.400 0.000 2.270 20 K HA 0.387 4.707 4.320 0.000 0.000 0.255 20 K C -1.169 175.505 176.600 0.123 0.000 0.936 20 K CA -1.012 55.453 56.287 0.296 0.000 0.809 20 K CB 1.700 34.301 32.500 0.168 0.000 1.131 20 K HN 0.124 nan 8.250 nan 0.000 0.427 21 L N 5.147 126.439 121.223 0.116 0.000 2.737 21 L HA 0.007 4.347 4.340 0.000 0.000 0.275 21 L C -2.069 174.641 176.870 -0.267 0.000 1.179 21 L CA -1.101 53.625 54.840 -0.190 0.000 0.970 21 L CB -0.387 41.730 42.059 0.097 0.000 1.268 21 L HN 0.433 nan 8.230 nan 0.000 0.485 22 P HA 0.073 nan 4.420 nan 0.000 0.238 22 P C 0.637 177.804 177.300 -0.222 0.000 1.649 22 P CA -0.141 62.758 63.100 -0.334 0.000 0.960 22 P CB -0.401 31.043 31.700 -0.427 0.000 1.911 23 I N 0.938 121.412 120.570 -0.160 0.000 3.325 23 I HA -0.283 3.887 4.170 0.000 0.000 0.354 23 I C 0.692 176.723 176.117 -0.144 0.000 1.171 23 I CA 1.247 62.438 61.300 -0.182 0.000 1.515 23 I CB 0.202 38.035 38.000 -0.279 0.000 1.267 23 I HN 0.225 nan 8.210 nan 0.000 0.496 24 N N 3.919 122.544 118.700 -0.125 0.000 2.831 24 N HA 0.614 5.354 4.740 0.000 0.000 0.276 24 N C 0.243 175.714 175.510 -0.064 0.000 1.416 24 N CA 0.079 53.081 53.050 -0.081 0.000 0.799 24 N CB 1.640 40.091 38.487 -0.060 0.000 1.554 24 N HN 0.505 nan 8.380 nan 0.000 0.541 25 A N 0.189 122.983 122.820 -0.044 0.000 1.855 25 A HA 0.023 4.343 4.320 0.000 0.000 0.215 25 A C 1.818 179.385 177.584 -0.029 0.000 1.191 25 A CA 1.319 53.334 52.037 -0.037 0.000 0.613 25 A CB -0.987 17.995 19.000 -0.030 0.000 0.829 25 A HN 0.571 nan 8.150 nan 0.000 0.442 26 L N 0.187 121.398 121.223 -0.020 0.000 2.131 26 L HA -0.113 4.227 4.340 0.000 0.000 0.206 26 L C 3.005 179.905 176.870 0.050 0.000 1.087 26 L CA 1.233 56.068 54.840 -0.008 0.000 0.767 26 L CB -0.517 41.523 42.059 -0.032 0.000 0.917 26 L HN 0.614 nan 8.230 nan 0.000 0.441 27 S N 0.713 116.430 115.700 0.028 0.000 2.359 27 S HA -0.312 4.158 4.470 0.000 0.000 0.223 27 S C 1.819 176.433 174.600 0.022 0.000 1.039 27 S CA 2.121 60.338 58.200 0.028 0.000 1.042 27 S CB -0.728 62.453 63.200 -0.031 0.000 0.915 27 S HN 0.448 nan 8.310 nan 0.000 0.439 28 N N 1.072 119.761 118.700 -0.018 0.000 2.443 28 N HA -0.046 4.694 4.740 0.000 0.000 0.184 28 N C 1.763 177.283 175.510 0.017 0.000 1.037 28 N CA 1.127 54.166 53.050 -0.019 0.000 0.896 28 N CB -0.522 37.929 38.487 -0.059 0.000 0.959 28 N HN 0.588 nan 8.380 nan 0.000 0.442 29 S N -0.812 114.913 115.700 0.042 0.000 2.383 29 S HA -0.078 4.392 4.470 0.000 0.000 0.227 29 S C 1.653 176.337 174.600 0.140 0.000 1.026 29 S CA 0.855 59.089 58.200 0.057 0.000 0.981 29 S CB -0.275 62.961 63.200 0.060 0.000 0.818 29 S HN 0.376 nan 8.310 nan 0.000 0.472 30 L N 0.455 121.790 121.223 0.186 0.000 2.071 30 L HA 0.520 4.860 4.340 0.000 0.000 0.201 30 L C 0.476 177.420 176.870 0.124 0.000 1.076 30 L CA 1.295 56.239 54.840 0.174 0.000 0.755 30 L CB -0.353 41.556 42.059 -0.250 0.000 0.915 30 L HN 0.454 nan 8.230 nan 0.000 0.445 31 L N -0.924 120.329 121.223 0.051 0.000 2.346 31 L HA 0.378 4.718 4.340 0.000 0.000 0.274 31 L C 0.951 177.848 176.870 0.044 0.000 1.007 31 L CA -0.384 54.479 54.840 0.039 0.000 0.818 31 L CB 1.763 43.846 42.059 0.040 0.000 1.284 31 L HN 0.137 nan 8.230 nan 0.000 0.424 32 R N 0.672 121.177 120.500 0.008 0.000 2.038 32 R HA 0.141 4.481 4.340 0.000 0.000 0.214 32 R C 0.378 176.836 176.300 0.263 0.000 1.249 32 R CA 0.191 56.334 56.100 0.071 0.000 1.025 32 R CB -0.052 30.238 30.300 -0.016 0.000 0.911 32 R HN 0.708 nan 8.270 nan 0.000 0.456 33 H N 2.626 121.781 119.070 0.142 0.000 3.981 33 H HA -0.029 4.527 4.556 0.000 0.000 0.208 33 H C 0.558 175.950 175.328 0.107 0.000 1.611 33 H CA -0.069 56.042 56.048 0.106 0.000 1.470 33 H CB -0.230 29.566 29.762 0.057 0.000 1.777 33 H HN 0.496 nan 8.280 nan 0.000 0.727 34 H N 0.287 119.449 119.070 0.153 0.000 2.541 34 H HA -0.123 4.433 4.556 0.000 0.000 0.289 34 H C 0.403 175.809 175.328 0.131 0.000 1.054 34 H CA 0.771 56.888 56.048 0.114 0.000 1.250 34 H CB -0.289 29.512 29.762 0.064 0.000 1.369 34 H HN 0.580 nan 8.280 nan 0.000 0.578 35 N N 0.115 118.693 118.700 -0.203 0.000 2.383 35 N HA 0.110 4.850 4.740 0.000 0.000 0.192 35 N C 0.994 176.537 175.510 0.055 0.000 1.141 35 N CA -0.026 52.956 53.050 -0.113 0.000 0.851 35 N CB 0.199 38.560 38.487 -0.211 0.000 0.976 35 N HN 0.323 nan 8.380 nan 0.000 0.465 36 M N 0.009 119.682 119.600 0.121 0.000 2.382 36 M HA 0.149 4.629 4.480 0.000 0.000 0.247 36 M C -0.209 176.228 176.300 0.229 0.000 1.104 36 M CA 0.291 55.694 55.300 0.172 0.000 1.030 36 M CB 1.005 33.703 32.600 0.164 0.000 1.424 36 M HN -0.157 nan 8.290 nan 0.000 0.486 37 V N 1.866 121.913 119.914 0.222 0.000 2.370 37 V HA 0.317 4.437 4.120 0.000 0.000 0.279 37 V C -0.810 175.481 176.094 0.328 0.000 1.029 37 V CA -0.659 61.767 62.300 0.211 0.000 0.870 37 V CB 0.440 32.404 31.823 0.235 0.000 0.984 37 V HN 0.316 nan 8.190 nan 0.000 0.451 38 Y N 3.152 123.590 120.300 0.230 0.000 2.638 38 Y HA 0.953 5.503 4.550 0.000 0.000 0.339 38 Y C -0.265 175.680 175.900 0.076 0.000 1.084 38 Y CA -1.413 56.820 58.100 0.221 0.000 1.068 38 Y CB 1.584 40.140 38.460 0.159 0.000 1.294 38 Y HN 0.645 nan 8.280 nan 0.000 0.480 39 A N 0.787 123.715 122.820 0.180 0.000 2.354 39 A HA 0.772 5.092 4.320 0.000 0.000 0.321 39 A C -0.426 177.262 177.584 0.173 0.000 1.125 39 A CA -0.432 51.510 52.037 -0.157 0.000 0.799 39 A CB 0.766 19.478 19.000 -0.480 0.000 1.293 39 A HN 1.013 nan 8.150 nan 0.000 0.452 40 T N -0.428 114.186 114.554 0.100 0.000 2.909 40 T HA 0.699 5.049 4.350 0.000 0.000 0.286 40 T C 0.178 174.927 174.700 0.082 0.000 1.002 40 T CA 0.177 62.384 62.100 0.178 0.000 1.074 40 T CB 1.122 70.127 68.868 0.228 0.000 0.984 40 T HN 1.334 nan 8.240 nan 0.000 0.495 41 T N -1.603 112.999 114.554 0.079 0.000 2.812 41 T HA 0.454 4.804 4.350 0.000 0.000 0.294 41 T C 1.125 175.845 174.700 0.032 0.000 1.159 41 T CA -0.796 61.335 62.100 0.051 0.000 1.008 41 T CB 1.118 70.022 68.868 0.059 0.000 1.289 41 T HN 0.328 nan 8.240 nan 0.000 0.514 42 S N -0.314 115.400 115.700 0.024 0.000 2.440 42 S HA -0.081 4.389 4.470 0.000 0.000 0.238 42 S C 2.014 176.610 174.600 -0.008 0.000 1.010 42 S CA 0.952 59.156 58.200 0.006 0.000 0.972 42 S CB -0.452 62.753 63.200 0.008 0.000 0.774 42 S HN 0.618 nan 8.310 nan 0.000 0.501 43 R N 1.773 122.274 120.500 0.001 0.000 2.081 43 R HA -0.047 4.293 4.340 0.000 0.000 0.235 43 R C 2.501 178.786 176.300 -0.025 0.000 1.131 43 R CA 1.656 57.750 56.100 -0.010 0.000 0.960 43 R CB -0.438 29.862 30.300 -0.000 0.000 0.856 43 R HN 0.511 nan 8.270 nan 0.000 0.436 44 S N -0.559 115.130 115.700 -0.018 0.000 2.603 44 S HA 0.175 4.645 4.470 0.000 0.000 0.220 44 S C 1.911 176.483 174.600 -0.047 0.000 0.967 44 S CA 0.317 58.499 58.200 -0.030 0.000 0.920 44 S CB 0.365 63.555 63.200 -0.015 0.000 0.773 44 S HN 0.314 nan 8.310 nan 0.000 0.529 45 A N 2.278 125.064 122.820 -0.058 0.000 1.917 45 A HA 0.056 4.376 4.320 0.000 0.000 0.219 45 A C 2.354 179.843 177.584 -0.159 0.000 1.182 45 A CA 1.770 53.748 52.037 -0.098 0.000 0.633 45 A CB -1.851 17.084 19.000 -0.109 0.000 0.819 45 A HN 0.664 nan 8.150 nan 0.000 0.448 46 G N -0.175 108.531 108.800 -0.156 0.000 2.476 46 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 46 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 46 G C 1.280 176.090 174.900 -0.151 0.000 1.164 46 G CA 1.347 46.334 45.100 -0.188 0.000 0.768 46 G HN 0.400 nan 8.290 nan 0.000 0.560 47 L N 0.375 121.542 121.223 -0.094 0.000 2.191 47 L HA 0.051 4.391 4.340 0.000 0.000 0.212 47 L C 2.628 179.471 176.870 -0.046 0.000 1.103 47 L CA 1.380 56.185 54.840 -0.059 0.000 0.769 47 L CB -0.745 41.288 42.059 -0.043 0.000 0.908 47 L HN 0.191 nan 8.230 nan 0.000 0.438 48 R N -0.191 120.270 120.500 -0.066 0.000 2.062 48 R HA -0.065 4.275 4.340 0.000 0.000 0.226 48 R C 2.201 178.471 176.300 -0.049 0.000 1.125 48 R CA 1.258 57.337 56.100 -0.036 0.000 0.966 48 R CB -0.341 29.937 30.300 -0.038 0.000 0.861 48 R HN 0.405 nan 8.270 nan 0.000 0.433 49 Q N 0.150 119.839 119.800 -0.185 0.000 2.096 49 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 49 Q C 1.769 177.744 176.000 -0.042 0.000 0.982 49 Q CA 1.693 57.325 55.803 -0.286 0.000 0.850 49 Q CB -0.042 28.197 28.738 -0.831 0.000 0.901 49 Q HN 0.141 nan 8.270 nan 0.000 0.422 50 K N 1.029 121.401 120.400 -0.047 0.000 2.025 50 K HA -0.106 4.214 4.320 0.000 0.000 0.207 50 K C 1.907 178.590 176.600 0.138 0.000 1.049 50 K CA 1.227 57.545 56.287 0.052 0.000 0.933 50 K CB -0.180 32.328 32.500 0.013 0.000 0.714 50 K HN 0.167 nan 8.250 nan 0.000 0.438 51 K N 0.586 121.056 120.400 0.117 0.000 2.057 51 K HA -0.069 4.251 4.320 0.000 0.000 0.207 51 K C 2.065 178.847 176.600 0.304 0.000 1.049 51 K CA 0.857 57.244 56.287 0.167 0.000 0.931 51 K CB -0.216 32.353 32.500 0.114 0.000 0.714 51 K HN -0.127 nan 8.250 nan 0.000 0.440 52 V N 1.387 121.466 119.914 0.275 0.000 3.217 52 V HA -0.075 4.045 4.120 0.000 0.000 0.264 52 V C 0.138 176.407 176.094 0.292 0.000 1.135 52 V CA 1.086 63.586 62.300 0.333 0.000 1.142 52 V CB -0.050 31.921 31.823 0.246 0.000 0.754 52 V HN 0.266 nan 8.190 nan 0.000 0.484 53 T N 3.100 117.856 114.554 0.337 0.000 2.733 53 T HA 0.585 4.935 4.350 0.000 0.000 0.294 53 T C -0.703 174.154 174.700 0.261 0.000 0.956 53 T CA -0.129 62.133 62.100 0.269 0.000 0.987 53 T CB 0.290 69.428 68.868 0.451 0.000 0.920 53 T HN 0.374 nan 8.240 nan 0.000 0.470 54 F N 0.119 120.164 119.950 0.159 0.000 2.877 54 F HA 0.700 5.227 4.527 0.000 0.000 0.319 54 F C -1.227 174.607 175.800 0.056 0.000 1.174 54 F CA -1.711 56.346 58.000 0.096 0.000 0.903 54 F CB 0.678 39.726 39.000 0.081 0.000 1.357 54 F HN 0.295 nan 8.300 nan 0.000 0.472 55 D N 0.172 120.770 120.400 0.331 0.000 2.229 55 D HA 0.614 5.254 4.640 0.000 0.000 0.249 55 D C -0.990 175.471 176.300 0.269 0.000 1.027 55 D CA -0.124 53.985 54.000 0.181 0.000 0.923 55 D CB 1.205 42.076 40.800 0.118 0.000 1.174 55 D HN 0.600 nan 8.370 nan 0.000 0.443 56 R N 1.323 121.906 120.500 0.138 0.000 2.778 56 R HA 0.702 5.042 4.340 0.000 0.000 0.277 56 R C -0.957 175.381 176.300 0.063 0.000 0.977 56 R CA -0.658 55.523 56.100 0.135 0.000 0.950 56 R CB 1.415 31.766 30.300 0.085 0.000 1.165 56 R HN 0.410 nan 8.270 nan 0.000 0.474 57 L N 1.764 123.016 121.223 0.049 0.000 2.406 57 L HA 0.476 4.816 4.340 0.000 0.000 0.272 57 L C -0.747 176.125 176.870 0.004 0.000 0.980 57 L CA -0.549 54.301 54.840 0.017 0.000 0.831 57 L CB 2.106 44.172 42.059 0.012 0.000 1.253 57 L HN 0.399 nan 8.230 nan 0.000 0.406 58 Q N 2.629 122.421 119.800 -0.013 0.000 2.353 58 Q HA 0.650 4.990 4.340 0.000 0.000 0.268 58 Q C -1.434 174.542 176.000 -0.040 0.000 1.045 58 Q CA -0.659 55.127 55.803 -0.028 0.000 0.811 58 Q CB 3.531 32.234 28.738 -0.059 0.000 1.305 58 Q HN 0.357 nan 8.270 nan 0.000 0.447 59 V N 4.565 124.464 119.914 -0.026 0.000 2.462 59 V HA 0.317 4.437 4.120 0.000 0.000 0.288 59 V C -0.458 175.636 176.094 -0.001 0.000 1.020 59 V CA -0.593 61.691 62.300 -0.027 0.000 0.857 59 V CB 1.333 33.144 31.823 -0.020 0.000 1.013 59 V HN 0.665 nan 8.190 nan 0.000 0.431 60 L N 3.674 124.833 121.223 -0.107 0.000 2.349 60 L HA 0.507 4.847 4.340 0.000 0.000 0.275 60 L C 0.302 177.188 176.870 0.028 0.000 1.115 60 L CA -0.131 54.593 54.840 -0.193 0.000 0.820 60 L CB 0.590 42.385 42.059 -0.440 0.000 1.135 60 L HN 0.494 nan 8.230 nan 0.000 0.445 61 D N 0.764 121.273 120.400 0.182 0.000 2.506 61 D HA 0.085 4.725 4.640 0.000 0.000 0.272 61 D C 0.418 176.794 176.300 0.127 0.000 1.214 61 D CA -0.383 53.728 54.000 0.186 0.000 1.067 61 D CB 1.211 42.215 40.800 0.341 0.000 1.117 61 D HN 0.485 nan 8.370 nan 0.000 0.578 62 D N -1.026 119.380 120.400 0.010 0.000 2.249 62 D HA -0.079 4.561 4.640 0.000 0.000 0.205 62 D C 1.685 177.991 176.300 0.009 0.000 0.962 62 D CA 0.728 54.708 54.000 -0.032 0.000 0.860 62 D CB 0.208 40.930 40.800 -0.131 0.000 0.955 62 D HN 0.342 nan 8.370 nan 0.000 0.505 63 H N -0.219 118.915 119.070 0.107 0.000 2.321 63 H HA -0.139 4.417 4.556 0.000 0.000 0.300 63 H C 1.941 177.302 175.328 0.055 0.000 1.087 63 H CA 0.898 56.998 56.048 0.087 0.000 1.319 63 H CB -0.662 29.180 29.762 0.132 0.000 1.379 63 H HN 0.270 nan 8.280 nan 0.000 0.501 64 Y N 2.209 122.550 120.300 0.067 0.000 2.097 64 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 64 Y C 2.634 178.477 175.900 -0.094 0.000 1.152 64 Y CA 1.845 59.853 58.100 -0.154 0.000 1.136 64 Y CB -0.066 38.187 38.460 -0.345 0.000 0.975 64 Y HN -0.000 nan 8.280 nan 0.000 0.498 65 R N 0.008 120.554 120.500 0.077 0.000 2.096 65 R HA -0.148 4.192 4.340 0.000 0.000 0.235 65 R C 1.801 178.061 176.300 -0.066 0.000 1.127 65 R CA 1.342 57.435 56.100 -0.012 0.000 0.968 65 R CB -0.412 29.925 30.300 0.062 0.000 0.861 65 R HN 0.410 nan 8.270 nan 0.000 0.440 66 D N 0.505 120.893 120.400 -0.020 0.000 2.104 66 D HA -0.130 4.510 4.640 0.000 0.000 0.194 66 D C 2.005 178.279 176.300 -0.043 0.000 0.994 66 D CA 1.226 55.221 54.000 -0.010 0.000 0.830 66 D CB -0.208 40.618 40.800 0.043 0.000 0.959 66 D HN 0.010 nan 8.370 nan 0.000 0.452 67 V N 1.506 121.371 119.914 -0.081 0.000 2.490 67 V HA -0.171 3.949 4.120 0.000 0.000 0.250 67 V C 2.537 178.557 176.094 -0.123 0.000 1.061 67 V CA 0.835 63.076 62.300 -0.099 0.000 1.064 67 V CB -0.310 31.422 31.823 -0.152 0.000 0.670 67 V HN 0.252 nan 8.190 nan 0.000 0.461 68 L N -0.006 121.084 121.223 -0.221 0.000 2.093 68 L HA -0.182 4.158 4.340 0.000 0.000 0.208 68 L C 2.567 179.375 176.870 -0.102 0.000 1.085 68 L CA 1.879 56.594 54.840 -0.207 0.000 0.755 68 L CB -0.292 41.592 42.059 -0.291 0.000 0.904 68 L HN 0.325 nan 8.230 nan 0.000 0.435 69 K N 0.551 120.906 120.400 -0.075 0.000 2.097 69 K HA -0.188 4.132 4.320 0.000 0.000 0.205 69 K C 1.843 178.428 176.600 -0.024 0.000 1.050 69 K CA 1.502 57.765 56.287 -0.039 0.000 0.938 69 K CB -0.021 32.464 32.500 -0.025 0.000 0.718 69 K HN 0.355 nan 8.250 nan 0.000 0.442 70 E N -0.452 119.737 120.200 -0.018 0.000 2.106 70 E HA -0.130 4.220 4.350 0.000 0.000 0.192 70 E C 1.973 178.576 176.600 0.006 0.000 0.984 70 E CA 1.460 57.861 56.400 0.003 0.000 0.806 70 E CB -0.092 29.619 29.700 0.019 0.000 0.750 70 E HN 0.321 nan 8.360 nan 0.000 0.458 71 M N 0.407 120.009 119.600 0.002 0.000 2.254 71 M HA -0.117 4.363 4.480 0.000 0.000 0.265 71 M C 2.082 178.367 176.300 -0.026 0.000 1.066 71 M CA 1.215 56.514 55.300 -0.002 0.000 1.123 71 M CB -0.015 32.588 32.600 0.005 0.000 1.388 71 M HN -0.072 nan 8.290 nan 0.000 0.425 72 K N 0.394 120.775 120.400 -0.031 0.000 2.057 72 K HA -0.044 4.276 4.320 0.000 0.000 0.206 72 K C 2.151 178.740 176.600 -0.017 0.000 1.050 72 K CA 1.338 57.608 56.287 -0.029 0.000 0.935 72 K CB -0.173 32.308 32.500 -0.031 0.000 0.715 72 K HN 0.280 nan 8.250 nan 0.000 0.439 73 A N 1.816 124.628 122.820 -0.013 0.000 1.902 73 A HA -0.166 4.154 4.320 0.000 0.000 0.217 73 A C 1.959 179.537 177.584 -0.010 0.000 1.181 73 A CA 1.396 53.428 52.037 -0.008 0.000 0.623 73 A CB -0.201 18.797 19.000 -0.004 0.000 0.818 73 A HN 0.047 nan 8.150 nan 0.000 0.443 74 K N -0.071 120.321 120.400 -0.013 0.000 2.057 74 K HA -0.054 4.266 4.320 0.000 0.000 0.207 74 K C 2.265 178.849 176.600 -0.027 0.000 1.049 74 K CA 1.416 57.691 56.287 -0.021 0.000 0.931 74 K CB -0.847 31.637 32.500 -0.028 0.000 0.714 74 K HN 0.445 nan 8.250 nan 0.000 0.440 75 A N 1.414 124.217 122.820 -0.027 0.000 1.933 75 A HA -0.128 4.192 4.320 0.000 0.000 0.218 75 A C 1.907 179.486 177.584 -0.008 0.000 1.175 75 A CA 2.003 54.028 52.037 -0.021 0.000 0.628 75 A CB -0.609 18.383 19.000 -0.013 0.000 0.814 75 A HN 0.398 nan 8.150 nan 0.000 0.444 76 S N -1.541 114.155 115.700 -0.006 0.000 2.954 76 S HA 0.090 4.560 4.470 0.000 0.000 0.234 76 S C 0.826 175.425 174.600 -0.003 0.000 0.978 76 S CA 1.016 59.216 58.200 -0.000 0.000 1.045 76 S CB -0.444 62.756 63.200 -0.000 0.000 0.807 76 S HN 0.359 nan 8.310 nan 0.000 0.508 77 T N 0.563 115.112 114.554 -0.008 0.000 2.975 77 T HA 0.290 4.640 4.350 0.000 0.000 0.261 77 T C 0.117 174.810 174.700 -0.012 0.000 0.984 77 T CA -0.097 61.997 62.100 -0.010 0.000 0.911 77 T CB 0.394 69.254 68.868 -0.014 0.000 1.127 77 T HN 0.282 nan 8.240 nan 0.000 0.514 78 V N 2.875 122.781 119.914 -0.013 0.000 2.461 78 V HA 0.404 4.524 4.120 0.000 0.000 0.275 78 V C 0.002 176.093 176.094 -0.005 0.000 1.047 78 V CA -0.578 61.712 62.300 -0.016 0.000 0.955 78 V CB 1.304 33.113 31.823 -0.023 0.000 0.988 78 V HN 0.132 nan 8.190 nan 0.000 0.471 79 K N 4.112 124.509 120.400 -0.006 0.000 2.339 79 K HA 0.738 5.058 4.320 0.000 0.000 0.264 79 K C -0.544 176.057 176.600 0.002 0.000 0.986 79 K CA -0.349 55.940 56.287 0.003 0.000 0.866 79 K CB 1.243 33.746 32.500 0.004 0.000 1.103 79 K HN 0.815 nan 8.250 nan 0.000 0.441 80 A N 4.250 127.075 122.820 0.007 0.000 2.350 80 A HA 0.614 4.934 4.320 0.000 0.000 0.324 80 A C -1.054 176.545 177.584 0.024 0.000 1.118 80 A CA -0.859 51.183 52.037 0.008 0.000 0.783 80 A CB 1.062 20.060 19.000 -0.003 0.000 1.236 80 A HN 0.581 nan 8.150 nan 0.000 0.457 81 K N 0.826 121.244 120.400 0.029 0.000 2.221 81 K HA 0.554 4.874 4.320 0.000 0.000 0.243 81 K C -0.820 175.808 176.600 0.047 0.000 0.968 81 K CA -0.767 55.542 56.287 0.036 0.000 0.846 81 K CB 1.689 34.206 32.500 0.028 0.000 1.141 81 K HN 0.704 nan 8.250 nan 0.000 0.434 82 L N -0.109 121.142 121.223 0.047 0.000 2.305 82 L HA 0.433 4.773 4.340 0.000 0.000 0.281 82 L C -0.340 176.522 176.870 -0.013 0.000 1.085 82 L CA -0.578 54.286 54.840 0.040 0.000 0.813 82 L CB 0.115 42.216 42.059 0.069 0.000 1.157 82 L HN 0.197 nan 8.230 nan 0.000 0.436 83 L N 3.256 124.464 121.223 -0.024 0.000 2.426 83 L HA 0.339 4.679 4.340 0.000 0.000 0.271 83 L C 0.978 177.759 176.870 -0.148 0.000 1.169 83 L CA 0.824 55.628 54.840 -0.060 0.000 0.836 83 L CB 0.938 42.967 42.059 -0.049 0.000 1.112 83 L HN 1.052 nan 8.230 nan 0.000 0.465 84 S N 1.899 117.521 115.700 -0.131 0.000 2.596 84 S HA 0.151 4.621 4.470 0.000 0.000 0.260 84 S C 1.350 175.823 174.600 -0.212 0.000 1.336 84 S CA -0.696 57.405 58.200 -0.164 0.000 0.993 84 S CB 0.661 63.797 63.200 -0.106 0.000 0.923 84 S HN 0.339 nan 8.310 nan 0.000 0.567 85 V N 1.075 120.837 119.914 -0.252 0.000 2.407 85 V HA -0.170 3.950 4.120 0.000 0.000 0.248 85 V C 2.688 178.670 176.094 -0.188 0.000 1.055 85 V CA 2.298 64.429 62.300 -0.282 0.000 1.049 85 V CB -1.345 30.265 31.823 -0.356 0.000 0.662 85 V HN 1.008 nan 8.190 nan 0.000 0.455 86 E N 0.406 120.521 120.200 -0.141 0.000 2.013 86 E HA -0.285 4.065 4.350 0.000 0.000 0.202 86 E C 2.199 178.732 176.600 -0.112 0.000 1.018 86 E CA 2.044 58.381 56.400 -0.105 0.000 0.834 86 E CB -0.189 29.464 29.700 -0.077 0.000 0.770 86 E HN 0.692 nan 8.360 nan 0.000 0.459 87 E N 0.103 120.237 120.200 -0.109 0.000 2.055 87 E HA -0.340 4.010 4.350 0.000 0.000 0.209 87 E C 2.076 178.577 176.600 -0.165 0.000 1.036 87 E CA 1.386 57.716 56.400 -0.116 0.000 0.849 87 E CB -0.371 29.269 29.700 -0.099 0.000 0.767 87 E HN 0.419 nan 8.360 nan 0.000 0.461 88 A N 0.951 123.663 122.820 -0.181 0.000 1.884 88 A HA -0.292 4.028 4.320 0.000 0.000 0.219 88 A C 2.526 180.001 177.584 -0.181 0.000 1.197 88 A CA 1.837 53.750 52.037 -0.206 0.000 0.637 88 A CB -1.246 17.650 19.000 -0.175 0.000 0.827 88 A HN 0.480 nan 8.150 nan 0.000 0.450 89 C N -0.752 118.461 119.300 -0.146 0.000 2.391 89 C HA -0.166 4.294 4.460 0.000 0.000 0.276 89 C C 2.767 177.684 174.990 -0.122 0.000 1.217 89 C CA 1.569 60.517 59.018 -0.117 0.000 1.766 89 C CB -1.223 26.455 27.740 -0.103 0.000 2.046 89 C HN 0.650 nan 8.230 nan 0.000 0.475 90 K N 0.428 120.754 120.400 -0.124 0.000 2.032 90 K HA -0.112 4.208 4.320 0.000 0.000 0.209 90 K C 1.512 178.038 176.600 -0.122 0.000 1.048 90 K CA 1.192 57.417 56.287 -0.104 0.000 0.927 90 K CB -0.340 32.111 32.500 -0.083 0.000 0.712 90 K HN 0.489 nan 8.250 nan 0.000 0.441 91 L N 1.617 122.719 121.223 -0.201 0.000 2.633 91 L HA -0.052 4.288 4.340 0.000 0.000 0.235 91 L C 0.237 176.971 176.870 -0.226 0.000 1.163 91 L CA 0.238 54.908 54.840 -0.283 0.000 0.859 91 L CB -0.779 40.977 42.059 -0.505 0.000 0.973 91 L HN 0.103 nan 8.230 nan 0.000 0.451 92 T N 1.847 116.294 114.554 -0.177 0.000 2.817 92 T HA 0.233 4.583 4.350 0.000 0.000 0.293 92 T C -2.263 172.290 174.700 -0.246 0.000 0.964 92 T CA -1.183 60.816 62.100 -0.168 0.000 1.085 92 T CB 1.070 69.859 68.868 -0.130 0.000 0.921 92 T HN -0.037 nan 8.240 nan 0.000 0.502 93 P HA 0.243 nan 4.420 nan 0.000 0.281 93 P C -2.276 174.757 177.300 -0.444 0.000 1.252 93 P CA -1.862 60.994 63.100 -0.406 0.000 0.778 93 P CB 1.029 32.690 31.700 -0.064 0.000 0.895 94 P HA -0.202 nan 4.420 nan 0.000 0.218 94 P C 1.108 178.106 177.300 -0.504 0.000 1.150 94 P CA 1.782 64.499 63.100 -0.639 0.000 0.841 94 P CB -0.366 30.839 31.700 -0.826 0.000 0.784 95 H N -2.585 116.378 119.070 -0.179 0.000 2.548 95 H HA 0.173 4.729 4.556 0.000 0.000 0.265 95 H C 0.790 176.055 175.328 -0.105 0.000 0.969 95 H CA 0.089 56.070 56.048 -0.111 0.000 1.155 95 H CB -0.286 29.425 29.762 -0.085 0.000 1.394 95 H HN 0.080 nan 8.280 nan 0.000 0.570 96 S N 1.502 117.187 115.700 -0.026 0.000 2.702 96 S HA 0.129 4.599 4.470 0.000 0.000 0.314 96 S C 0.677 175.254 174.600 -0.038 0.000 1.244 96 S CA -0.269 57.903 58.200 -0.046 0.000 1.058 96 S CB -0.084 63.073 63.200 -0.072 0.000 0.783 96 S HN 0.526 nan 8.310 nan 0.000 0.503 97 A N 5.359 128.160 122.820 -0.031 0.000 2.591 97 A HA 0.106 4.426 4.320 0.000 0.000 0.244 97 A C 0.603 178.180 177.584 -0.011 0.000 1.031 97 A CA 0.393 52.436 52.037 0.010 0.000 0.767 97 A CB -0.243 18.812 19.000 0.092 0.000 0.942 97 A HN 0.896 nan 8.150 nan 0.000 0.514 98 K N 2.463 122.840 120.400 -0.038 0.000 2.319 98 K HA 0.339 4.659 4.320 0.000 0.000 0.265 98 K C 0.306 176.805 176.600 -0.168 0.000 1.000 98 K CA 0.160 56.380 56.287 -0.112 0.000 0.943 98 K CB 0.532 32.975 32.500 -0.095 0.000 0.950 98 K HN 0.430 nan 8.250 nan 0.000 0.485 99 S N 0.930 116.410 115.700 -0.366 0.000 2.564 99 S HA 0.046 4.516 4.470 0.000 0.000 0.278 99 S C 0.605 175.031 174.600 -0.290 0.000 1.333 99 S CA -0.547 57.401 58.200 -0.419 0.000 1.048 99 S CB 0.546 63.101 63.200 -1.076 0.000 0.900 99 S HN 0.706 nan 8.310 nan 0.000 0.505 100 K N 3.042 123.288 120.400 -0.255 0.000 2.439 100 K HA -0.004 4.316 4.320 0.000 0.000 0.197 100 K C -0.099 176.234 176.600 -0.444 0.000 1.041 100 K CA 0.908 56.982 56.287 -0.356 0.000 0.970 100 K CB -0.101 32.124 32.500 -0.458 0.000 0.773 100 K HN 0.647 nan 8.250 nan 0.000 0.479 101 F N 0.313 120.135 119.950 -0.213 0.000 2.898 101 F HA 0.182 4.709 4.527 0.000 0.000 0.290 101 F C 1.448 177.221 175.800 -0.045 0.000 1.195 101 F CA 0.010 57.928 58.000 -0.138 0.000 1.387 101 F CB 0.354 39.185 39.000 -0.281 0.000 0.976 101 F HN 0.131 nan 8.300 nan 0.000 0.510 102 G N 0.078 108.902 108.800 0.040 0.000 4.686 102 G HA2 -0.329 3.631 3.960 0.000 0.000 0.235 102 G HA3 -0.329 3.631 3.960 0.000 0.000 0.235 102 G C 0.388 175.338 174.900 0.083 0.000 1.589 102 G CA -0.121 45.038 45.100 0.097 0.000 1.172 102 G HN 0.440 nan 8.290 nan 0.000 0.660 103 Y N 1.102 121.395 120.300 -0.010 0.000 2.223 103 Y HA 0.541 5.091 4.550 0.000 0.000 0.352 103 Y C 1.009 176.898 175.900 -0.018 0.000 1.293 103 Y CA -0.148 57.943 58.100 -0.015 0.000 1.601 103 Y CB 0.192 38.642 38.460 -0.015 0.000 1.407 103 Y HN 0.907 nan 8.280 nan 0.000 0.639 104 G N -1.516 107.312 108.800 0.048 0.000 2.949 104 G HA2 0.468 4.428 3.960 0.000 0.000 0.285 104 G HA3 0.468 4.428 3.960 0.000 0.000 0.285 104 G C 0.128 175.032 174.900 0.008 0.000 1.395 104 G CA -0.817 44.253 45.100 -0.050 0.000 0.901 104 G HN 0.958 nan 8.290 nan 0.000 0.519 105 A N -0.313 122.482 122.820 -0.043 0.000 1.940 105 A HA -0.024 4.296 4.320 0.000 0.000 0.219 105 A C 2.157 179.700 177.584 -0.069 0.000 1.176 105 A CA 2.092 54.092 52.037 -0.062 0.000 0.631 105 A CB -0.421 18.510 19.000 -0.116 0.000 0.814 105 A HN 0.568 nan 8.150 nan 0.000 0.446 106 K N -0.398 119.962 120.400 -0.067 0.000 2.057 106 K HA -0.130 4.190 4.320 0.000 0.000 0.206 106 K C 1.539 178.121 176.600 -0.031 0.000 1.050 106 K CA 1.328 57.572 56.287 -0.071 0.000 0.935 106 K CB -0.268 32.194 32.500 -0.065 0.000 0.715 106 K HN 0.469 nan 8.250 nan 0.000 0.439 107 D N 0.717 121.127 120.400 0.016 0.000 2.116 107 D HA -0.162 4.478 4.640 0.000 0.000 0.193 107 D C 2.028 178.343 176.300 0.024 0.000 0.998 107 D CA 1.215 55.239 54.000 0.040 0.000 0.836 107 D CB -0.288 40.588 40.800 0.126 0.000 0.951 107 D HN -0.042 nan 8.370 nan 0.000 0.449 108 V N 1.134 121.084 119.914 0.061 0.000 2.287 108 V HA -0.244 3.876 4.120 0.000 0.000 0.248 108 V C 2.604 178.676 176.094 -0.037 0.000 1.053 108 V CA 1.772 64.090 62.300 0.030 0.000 1.027 108 V CB -0.507 31.350 31.823 0.056 0.000 0.646 108 V HN 0.141 nan 8.190 nan 0.000 0.447 109 R N 0.098 120.561 120.500 -0.061 0.000 2.115 109 R HA -0.117 4.223 4.340 0.000 0.000 0.230 109 R C 2.026 178.288 176.300 -0.063 0.000 1.111 109 R CA 1.421 57.472 56.100 -0.082 0.000 0.976 109 R CB -0.190 30.039 30.300 -0.119 0.000 0.870 109 R HN 0.497 nan 8.270 nan 0.000 0.445 110 N N 0.831 119.500 118.700 -0.052 0.000 2.459 110 N HA -0.029 4.711 4.740 0.000 0.000 0.181 110 N C 0.257 175.742 175.510 -0.041 0.000 1.046 110 N CA 0.926 53.951 53.050 -0.042 0.000 0.904 110 N CB 0.120 38.586 38.487 -0.034 0.000 0.964 110 N HN 0.258 nan 8.380 nan 0.000 0.444 111 L N -0.033 121.162 121.223 -0.047 0.000 3.783 111 L HA -0.189 4.151 4.340 0.000 0.000 0.409 111 L C -0.393 176.446 176.870 -0.052 0.000 1.223 111 L CA -0.325 54.483 54.840 -0.054 0.000 0.888 111 L CB -2.656 39.374 42.059 -0.049 0.000 2.018 111 L HN -0.077 nan 8.230 nan 0.000 0.780 112 S N 0.391 116.060 115.700 -0.053 0.000 2.554 112 S HA 0.068 4.538 4.470 0.000 0.000 0.290 112 S C 1.531 176.089 174.600 -0.071 0.000 1.309 112 S CA 0.340 58.509 58.200 -0.052 0.000 1.047 112 S CB 1.419 64.593 63.200 -0.044 0.000 0.828 112 S HN 0.616 nan 8.310 nan 0.000 0.509 113 S N 2.692 118.360 115.700 -0.053 0.000 2.402 113 S HA -0.182 4.288 4.470 0.000 0.000 0.229 113 S C 1.599 176.154 174.600 -0.075 0.000 1.021 113 S CA 1.044 59.214 58.200 -0.050 0.000 0.974 113 S CB -0.373 62.808 63.200 -0.031 0.000 0.800 113 S HN 0.855 nan 8.310 nan 0.000 0.484 114 K N 1.662 122.004 120.400 -0.096 0.000 2.228 114 K HA 0.309 4.629 4.320 0.000 0.000 0.202 114 K C 2.213 178.604 176.600 -0.350 0.000 1.051 114 K CA 0.850 57.059 56.287 -0.130 0.000 0.960 114 K CB -0.422 32.043 32.500 -0.058 0.000 0.743 114 K HN 0.338 nan 8.250 nan 0.000 0.458 115 A N 2.414 124.965 122.820 -0.449 0.000 1.840 115 A HA -0.073 4.247 4.320 0.000 0.000 0.214 115 A C 2.434 179.746 177.584 -0.454 0.000 1.198 115 A CA 1.515 53.054 52.037 -0.831 0.000 0.608 115 A CB -0.951 17.794 19.000 -0.424 0.000 0.839 115 A HN 0.256 nan 8.150 nan 0.000 0.443 116 V N -0.766 119.016 119.914 -0.221 0.000 2.867 116 V HA -0.205 3.915 4.120 0.000 0.000 0.260 116 V C 1.631 177.719 176.094 -0.009 0.000 1.099 116 V CA 2.518 64.740 62.300 -0.129 0.000 1.122 116 V CB -0.959 30.832 31.823 -0.053 0.000 0.708 116 V HN 0.557 nan 8.190 nan 0.000 0.490 117 N N -0.407 118.278 118.700 -0.024 0.000 2.251 117 N HA -0.140 4.600 4.740 0.000 0.000 0.181 117 N C 1.895 177.412 175.510 0.011 0.000 1.019 117 N CA 1.307 54.386 53.050 0.047 0.000 0.862 117 N CB -0.342 38.144 38.487 -0.002 0.000 0.992 117 N HN 0.740 nan 8.380 nan 0.000 0.429 118 H N 1.579 120.551 119.070 -0.162 0.000 2.423 118 H HA -0.016 4.540 4.556 0.000 0.000 0.297 118 H C 1.924 177.206 175.328 -0.077 0.000 1.075 118 H CA 0.802 56.771 56.048 -0.133 0.000 1.342 118 H CB 0.266 29.953 29.762 -0.125 0.000 1.395 118 H HN 0.105 nan 8.280 nan 0.000 0.530 119 I N 0.835 121.406 120.570 0.002 0.000 2.142 119 I HA -0.266 3.904 4.170 0.000 0.000 0.240 119 I C 2.250 178.342 176.117 -0.042 0.000 1.078 119 I CA 1.363 62.654 61.300 -0.014 0.000 1.343 119 I CB -1.644 36.283 38.000 -0.121 0.000 1.046 119 I HN 0.346 nan 8.210 nan 0.000 0.405 120 H N 0.767 119.815 119.070 -0.037 0.000 2.422 120 H HA -0.138 4.418 4.556 0.000 0.000 0.298 120 H C 2.509 177.853 175.328 0.027 0.000 1.098 120 H CA 1.973 58.022 56.048 0.003 0.000 1.315 120 H CB 0.129 29.869 29.762 -0.036 0.000 1.382 120 H HN 0.424 nan 8.280 nan 0.000 0.523 121 S N -0.364 115.358 115.700 0.036 0.000 2.387 121 S HA -0.097 4.373 4.470 0.000 0.000 0.226 121 S C 2.243 176.782 174.600 -0.101 0.000 1.026 121 S CA 1.000 59.160 58.200 -0.067 0.000 0.972 121 S CB -0.561 62.523 63.200 -0.195 0.000 0.814 121 S HN 0.159 nan 8.310 nan 0.000 0.477 122 V N 0.755 120.574 119.914 -0.157 0.000 2.427 122 V HA -0.087 4.033 4.120 0.000 0.000 0.248 122 V C 2.203 178.312 176.094 0.024 0.000 1.051 122 V CA 1.650 63.882 62.300 -0.115 0.000 1.048 122 V CB -0.949 30.814 31.823 -0.101 0.000 0.666 122 V HN 0.726 nan 8.190 nan 0.000 0.456 123 W N 1.074 122.323 121.300 -0.086 0.000 2.418 123 W HA -0.117 4.543 4.660 0.000 0.000 0.292 123 W C 2.356 178.856 176.519 -0.033 0.000 1.213 123 W CA 1.803 59.119 57.345 -0.048 0.000 1.283 123 W CB -0.021 29.415 29.460 -0.039 0.000 1.119 123 W HN 0.211 nan 8.180 nan 0.000 0.542 124 K N 0.782 121.244 120.400 0.103 0.000 2.062 124 K HA -0.218 4.102 4.320 0.000 0.000 0.205 124 K C 1.572 178.120 176.600 -0.085 0.000 1.051 124 K CA 2.001 58.293 56.287 0.008 0.000 0.941 124 K CB -0.603 31.925 32.500 0.047 0.000 0.719 124 K HN -0.011 nan 8.250 nan 0.000 0.440 125 D N 0.189 120.540 120.400 -0.082 0.000 2.264 125 D HA -0.142 4.498 4.640 0.000 0.000 0.208 125 D C 1.835 178.057 176.300 -0.129 0.000 0.966 125 D CA 0.412 54.355 54.000 -0.095 0.000 0.864 125 D CB 0.182 40.928 40.800 -0.090 0.000 0.933 125 D HN 0.070 nan 8.370 nan 0.000 0.499 126 L N 0.021 121.132 121.223 -0.187 0.000 2.109 126 L HA 0.035 4.375 4.340 0.000 0.000 0.207 126 L C 2.009 178.718 176.870 -0.269 0.000 1.086 126 L CA 1.257 55.951 54.840 -0.243 0.000 0.760 126 L CB -0.484 41.363 42.059 -0.353 0.000 0.910 126 L HN 0.208 nan 8.230 nan 0.000 0.437 127 L N -1.148 119.889 121.223 -0.311 0.000 2.093 127 L HA -0.175 4.165 4.340 0.000 0.000 0.208 127 L C 2.235 179.019 176.870 -0.145 0.000 1.085 127 L CA 1.162 55.852 54.840 -0.250 0.000 0.755 127 L CB -0.401 41.510 42.059 -0.246 0.000 0.904 127 L HN 0.296 nan 8.230 nan 0.000 0.435 128 E N -1.128 119.003 120.200 -0.115 0.000 2.230 128 E HA -0.065 4.285 4.350 0.000 0.000 0.192 128 E C 0.189 176.748 176.600 -0.068 0.000 0.987 128 E CA 0.333 56.687 56.400 -0.077 0.000 0.841 128 E CB 0.205 29.869 29.700 -0.059 0.000 0.783 128 E HN 0.191 nan 8.360 nan 0.000 0.481 129 D N -0.336 120.016 120.400 -0.079 0.000 2.549 129 D HA 0.141 4.781 4.640 0.000 0.000 0.251 129 D C -0.440 175.815 176.300 -0.074 0.000 1.153 129 D CA -0.399 53.563 54.000 -0.064 0.000 0.861 129 D CB 1.581 42.349 40.800 -0.054 0.000 1.207 129 D HN -0.236 nan 8.370 nan 0.000 0.543 130 T N 1.809 116.326 114.554 -0.061 0.000 3.129 130 T HA 0.123 4.473 4.350 0.000 0.000 0.267 130 T C 1.342 176.015 174.700 -0.045 0.000 1.018 130 T CA 0.355 62.418 62.100 -0.062 0.000 0.903 130 T CB 0.380 69.214 68.868 -0.056 0.000 1.067 130 T HN 0.388 nan 8.240 nan 0.000 0.549 131 V N -1.893 118.000 119.914 -0.035 0.000 3.350 131 V HA 0.291 4.411 4.120 0.000 0.000 0.246 131 V C 0.561 176.649 176.094 -0.010 0.000 1.363 131 V CA -0.075 62.213 62.300 -0.021 0.000 1.162 131 V CB -0.367 31.446 31.823 -0.016 0.000 0.947 131 V HN 0.201 nan 8.190 nan 0.000 0.454 132 T N 4.505 119.052 114.554 -0.012 0.000 2.829 132 T HA 0.286 4.636 4.350 0.000 0.000 0.293 132 T C -2.507 172.198 174.700 0.008 0.000 0.970 132 T CA -0.199 61.903 62.100 0.003 0.000 1.168 132 T CB 0.460 69.330 68.868 0.002 0.000 0.911 132 T HN 0.378 nan 8.240 nan 0.000 0.535 133 P HA 0.141 nan 4.420 nan 0.000 0.262 133 P C -0.063 177.244 177.300 0.012 0.000 1.199 133 P CA -0.023 63.100 63.100 0.038 0.000 0.763 133 P CB 0.218 31.995 31.700 0.129 0.000 0.790 134 I N 2.822 123.380 120.570 -0.019 0.000 2.529 134 I HA 0.070 4.240 4.170 0.000 0.000 0.284 134 I C 1.046 177.152 176.117 -0.018 0.000 1.082 134 I CA -0.216 61.078 61.300 -0.011 0.000 1.406 134 I CB 0.497 38.483 38.000 -0.024 0.000 1.405 134 I HN 0.317 nan 8.210 nan 0.000 0.548 135 D N 4.548 124.950 120.400 0.004 0.000 2.414 135 D HA 0.192 4.832 4.640 0.000 0.000 0.242 135 D C -0.390 175.880 176.300 -0.051 0.000 1.129 135 D CA 0.208 54.196 54.000 -0.019 0.000 0.885 135 D CB 0.773 41.574 40.800 0.002 0.000 1.198 135 D HN 0.613 nan 8.370 nan 0.000 0.437 136 T N -0.512 113.985 114.554 -0.095 0.000 2.903 136 T HA 0.591 4.941 4.350 0.000 0.000 0.299 136 T C -0.382 174.182 174.700 -0.227 0.000 1.093 136 T CA -0.965 61.043 62.100 -0.154 0.000 1.002 136 T CB 1.499 70.310 68.868 -0.094 0.000 1.127 136 T HN 0.212 nan 8.240 nan 0.000 0.488 137 T N 2.222 116.501 114.554 -0.459 0.000 2.867 137 T HA 0.624 4.974 4.350 0.000 0.000 0.282 137 T C -0.488 174.022 174.700 -0.317 0.000 1.000 137 T CA -0.629 61.180 62.100 -0.485 0.000 1.042 137 T CB 0.801 69.165 68.868 -0.841 0.000 0.973 137 T HN 0.729 nan 8.240 nan 0.000 0.465 138 I N 3.967 124.487 120.570 -0.084 0.000 2.406 138 I HA 0.536 4.706 4.170 0.000 0.000 0.290 138 I C -1.154 175.021 176.117 0.097 0.000 0.999 138 I CA -0.816 60.523 61.300 0.064 0.000 1.124 138 I CB 0.713 38.782 38.000 0.115 0.000 1.289 138 I HN 0.422 nan 8.210 nan 0.000 0.441 139 M N 6.452 126.153 119.600 0.169 0.000 2.501 139 M HA 0.490 4.970 4.480 0.000 0.000 0.293 139 M C -0.521 175.844 176.300 0.108 0.000 1.192 139 M CA -0.551 54.836 55.300 0.145 0.000 0.886 139 M CB 1.876 34.608 32.600 0.220 0.000 1.710 139 M HN 0.595 nan 8.290 nan 0.000 0.457 140 A N 2.433 125.292 122.820 0.065 0.000 2.401 140 A HA 0.472 4.792 4.320 0.000 0.000 0.259 140 A C -0.055 177.559 177.584 0.051 0.000 1.103 140 A CA -0.273 51.793 52.037 0.047 0.000 0.789 140 A CB 0.348 19.364 19.000 0.026 0.000 1.035 140 A HN 0.786 nan 8.150 nan 0.000 0.491 141 K N 1.442 121.872 120.400 0.051 0.000 2.144 141 K HA 0.181 4.501 4.320 0.000 0.000 0.270 141 K C -0.461 176.145 176.600 0.011 0.000 1.005 141 K CA -0.127 56.177 56.287 0.029 0.000 0.932 141 K CB 0.722 33.245 32.500 0.038 0.000 1.021 141 K HN 0.784 nan 8.250 nan 0.000 0.462 142 N N 3.601 122.279 118.700 -0.037 0.000 2.609 142 N HA 0.065 4.805 4.740 0.000 0.000 0.234 142 N C -1.290 174.104 175.510 -0.195 0.000 1.001 142 N CA -0.324 52.673 53.050 -0.088 0.000 0.926 142 N CB 0.871 39.308 38.487 -0.085 0.000 1.130 142 N HN 0.530 nan 8.380 nan 0.000 0.510 143 E N 0.275 120.339 120.200 -0.227 0.000 2.266 143 E HA 0.360 4.710 4.350 0.000 0.000 0.268 143 E C -0.445 175.735 176.600 -0.700 0.000 0.879 143 E CA -1.041 55.091 56.400 -0.447 0.000 0.762 143 E CB 2.188 31.651 29.700 -0.395 0.000 1.199 143 E HN 0.098 nan 8.360 nan 0.000 0.422 144 V N 0.559 119.950 119.914 -0.872 0.000 2.567 144 V HA 0.689 4.809 4.120 0.000 0.000 0.289 144 V C -1.078 174.382 176.094 -1.056 0.000 1.049 144 V CA -0.155 61.633 62.300 -0.855 0.000 0.969 144 V CB -0.000 31.397 31.823 -0.710 0.000 0.995 144 V HN 0.717 nan 8.190 nan 0.000 0.471 145 F N 2.662 122.249 119.950 -0.606 0.000 2.849 145 F HA 0.737 5.264 4.527 0.000 0.000 0.341 145 F C 0.071 175.549 175.800 -0.535 0.000 1.185 145 F CA -0.701 56.982 58.000 -0.528 0.000 1.007 145 F CB 1.379 40.076 39.000 -0.504 0.000 1.454 145 F HN 0.801 nan 8.300 nan 0.000 0.518 146 C N 2.128 121.417 119.300 -0.018 0.000 2.456 146 C HA 0.759 5.219 4.460 0.000 0.000 0.325 146 C C -0.287 174.843 174.990 0.233 0.000 1.217 146 C CA -0.834 58.222 59.018 0.062 0.000 1.687 146 C CB 0.376 28.154 27.740 0.064 0.000 2.270 146 C HN 0.647 nan 8.230 nan 0.000 0.499 147 V N 4.673 124.801 119.914 0.357 0.000 2.644 147 V HA 0.119 4.239 4.120 0.000 0.000 0.305 147 V C 0.457 176.660 176.094 0.181 0.000 1.053 147 V CA 0.145 62.660 62.300 0.358 0.000 1.186 147 V CB -0.213 31.738 31.823 0.213 0.000 0.895 147 V HN 1.041 nan 8.190 nan 0.000 0.490 148 Q N 5.491 125.374 119.800 0.138 0.000 2.431 148 Q HA -0.054 4.286 4.340 0.000 0.000 0.349 148 Q C -1.332 174.693 176.000 0.041 0.000 1.119 148 Q CA -0.025 55.813 55.803 0.058 0.000 1.065 148 Q CB 0.496 29.245 28.738 0.019 0.000 1.149 148 Q HN 0.718 nan 8.270 nan 0.000 0.403 149 P HA -0.285 nan 4.420 nan 0.000 0.218 149 P C -0.680 176.630 177.300 0.017 0.000 1.132 149 P CA 1.872 64.983 63.100 0.018 0.000 0.968 149 P CB -0.167 31.536 31.700 0.005 0.000 0.783 150 E N 1.198 121.403 120.200 0.008 0.000 2.292 150 E HA -0.025 4.325 4.350 0.000 0.000 0.265 150 E C 0.023 176.626 176.600 0.004 0.000 1.093 150 E CA -0.178 56.224 56.400 0.004 0.000 0.922 150 E CB -0.108 29.590 29.700 -0.003 0.000 1.001 150 E HN 0.144 nan 8.360 nan 0.000 0.444 151 K N 2.488 122.891 120.400 0.005 0.000 2.289 151 K HA -0.183 4.137 4.320 0.000 0.000 0.251 151 K C 0.633 177.229 176.600 -0.008 0.000 1.307 151 K CA 1.432 57.721 56.287 0.002 0.000 1.290 151 K CB -0.703 31.794 32.500 -0.005 0.000 0.757 151 K HN 0.927 nan 8.250 nan 0.000 0.513 152 G N 2.319 111.114 108.800 -0.008 0.000 2.893 152 G HA2 -0.182 3.778 3.960 0.000 0.000 0.160 152 G HA3 -0.182 3.778 3.960 0.000 0.000 0.160 152 G C 0.317 175.186 174.900 -0.053 0.000 2.432 152 G CA -0.143 44.937 45.100 -0.033 0.000 1.388 152 G HN 0.790 nan 8.290 nan 0.000 0.415 153 G N 1.800 110.575 108.800 -0.041 0.000 2.889 153 G HA2 0.227 4.187 3.960 0.000 0.000 0.299 153 G HA3 0.227 4.187 3.960 0.000 0.000 0.299 153 G C 0.161 175.016 174.900 -0.074 0.000 0.318 153 G CA 1.192 46.263 45.100 -0.049 0.000 1.186 153 G HN 0.665 nan 8.290 nan 0.000 0.189 154 R N 1.910 122.326 120.500 -0.141 0.000 2.686 154 R HA 0.349 4.689 4.340 0.000 0.000 0.286 154 R C -0.374 175.859 176.300 -0.112 0.000 0.969 154 R CA -1.081 54.871 56.100 -0.247 0.000 0.898 154 R CB 1.756 31.725 30.300 -0.552 0.000 1.183 154 R HN 0.396 nan 8.270 nan 0.000 0.456 155 K N 3.277 123.668 120.400 -0.014 0.000 2.276 155 K HA 0.233 4.553 4.320 0.000 0.000 0.283 155 K C -2.140 174.466 176.600 0.009 0.000 1.044 155 K CA -1.367 54.882 56.287 -0.063 0.000 0.944 155 K CB 0.555 32.890 32.500 -0.275 0.000 1.012 155 K HN 0.272 nan 8.250 nan 0.000 0.472 156 P HA 0.071 nan 4.420 nan 0.000 0.274 156 P C -0.842 176.491 177.300 0.055 0.000 1.237 156 P CA -0.522 62.585 63.100 0.011 0.000 0.793 156 P CB 0.787 32.481 31.700 -0.010 0.000 0.977 157 A N 2.938 125.796 122.820 0.062 0.000 2.483 157 A HA 0.117 4.437 4.320 0.000 0.000 0.238 157 A C 0.737 178.367 177.584 0.076 0.000 1.070 157 A CA -0.097 51.993 52.037 0.089 0.000 0.770 157 A CB -0.186 18.851 19.000 0.062 0.000 1.008 157 A HN 0.425 nan 8.150 nan 0.000 0.497 158 R N 0.572 121.135 120.500 0.105 0.000 2.615 158 R HA 0.439 4.779 4.340 0.000 0.000 0.270 158 R C -0.694 175.656 176.300 0.083 0.000 1.081 158 R CA -0.263 55.898 56.100 0.100 0.000 1.154 158 R CB 0.499 30.874 30.300 0.125 0.000 1.063 158 R HN 0.670 nan 8.270 nan 0.000 0.519 159 L N 2.262 123.538 121.223 0.088 0.000 2.331 159 L HA 0.526 4.866 4.340 0.000 0.000 0.275 159 L C -0.307 176.641 176.870 0.129 0.000 1.022 159 L CA -0.944 53.949 54.840 0.089 0.000 0.812 159 L CB 1.494 43.590 42.059 0.062 0.000 1.257 159 L HN 0.437 nan 8.230 nan 0.000 0.435 160 I N 2.159 122.822 120.570 0.155 0.000 2.498 160 I HA 0.539 4.709 4.170 0.000 0.000 0.290 160 I C -1.069 175.235 176.117 0.311 0.000 1.032 160 I CA -0.364 61.058 61.300 0.203 0.000 1.073 160 I CB 1.994 40.080 38.000 0.144 0.000 1.251 160 I HN 0.178 nan 8.210 nan 0.000 0.426 161 V N 8.635 128.749 119.914 0.333 0.000 2.531 161 V HA 0.661 4.781 4.120 0.000 0.000 0.301 161 V C -0.872 175.468 176.094 0.410 0.000 1.034 161 V CA -0.471 62.012 62.300 0.305 0.000 0.865 161 V CB 1.397 33.347 31.823 0.212 0.000 0.995 161 V HN 0.635 nan 8.190 nan 0.000 0.424 162 F N 4.730 124.724 119.950 0.074 0.000 2.665 162 F HA 0.848 5.375 4.527 0.000 0.000 0.308 162 F C -3.066 172.773 175.800 0.065 0.000 1.112 162 F CA -2.177 55.868 58.000 0.075 0.000 0.972 162 F CB 1.639 40.679 39.000 0.066 0.000 1.295 162 F HN 0.334 nan 8.300 nan 0.000 0.440 163 P HA 0.126 nan 4.420 nan 0.000 0.279 163 P C -1.122 176.254 177.300 0.126 0.000 1.282 163 P CA -0.037 63.112 63.100 0.082 0.000 0.788 163 P CB 1.099 32.873 31.700 0.123 0.000 1.139 164 D N -0.892 119.580 120.400 0.121 0.000 2.345 164 D HA 0.011 4.651 4.640 0.000 0.000 0.247 164 D C 1.390 177.792 176.300 0.171 0.000 1.108 164 D CA -0.439 53.653 54.000 0.153 0.000 0.894 164 D CB 0.288 41.237 40.800 0.248 0.000 1.203 164 D HN 0.110 nan 8.370 nan 0.000 0.430 165 L N 4.085 125.379 121.223 0.118 0.000 2.085 165 L HA -0.130 4.210 4.340 0.000 0.000 0.218 165 L C 1.970 178.931 176.870 0.152 0.000 1.080 165 L CA 2.747 57.639 54.840 0.087 0.000 0.776 165 L CB -1.144 40.889 42.059 -0.044 0.000 0.891 165 L HN 0.668 nan 8.230 nan 0.000 0.437 166 G N -1.297 107.641 108.800 0.230 0.000 2.440 166 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 166 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 166 G C 1.487 176.524 174.900 0.227 0.000 1.154 166 G CA 1.195 46.505 45.100 0.351 0.000 0.767 166 G HN 0.400 nan 8.290 nan 0.000 0.552 167 V N 0.612 120.645 119.914 0.198 0.000 2.261 167 V HA -0.170 3.950 4.120 0.000 0.000 0.246 167 V C 2.814 178.998 176.094 0.150 0.000 1.047 167 V CA 2.127 64.517 62.300 0.150 0.000 1.015 167 V CB -0.631 31.267 31.823 0.126 0.000 0.642 167 V HN 0.255 nan 8.190 nan 0.000 0.446 168 R N -0.213 120.378 120.500 0.152 0.000 2.133 168 R HA -0.174 4.166 4.340 0.000 0.000 0.247 168 R C 2.160 178.523 176.300 0.106 0.000 1.151 168 R CA 1.717 57.899 56.100 0.137 0.000 0.971 168 R CB -0.664 29.712 30.300 0.126 0.000 0.866 168 R HN 0.445 nan 8.270 nan 0.000 0.447 169 V N -0.535 119.436 119.914 0.095 0.000 2.427 169 V HA -0.303 3.817 4.120 0.000 0.000 0.248 169 V C 2.337 178.462 176.094 0.052 0.000 1.051 169 V CA 1.588 63.914 62.300 0.043 0.000 1.048 169 V CB -0.379 31.462 31.823 0.031 0.000 0.666 169 V HN 0.511 nan 8.190 nan 0.000 0.456 170 C N -0.014 119.363 119.300 0.129 0.000 2.429 170 C HA -0.151 4.309 4.460 0.000 0.000 0.277 170 C C 2.677 177.830 174.990 0.272 0.000 1.262 170 C CA 0.944 60.115 59.018 0.255 0.000 1.733 170 C CB -0.999 26.961 27.740 0.367 0.000 2.010 170 C HN 0.620 nan 8.230 nan 0.000 0.483 171 E N 0.850 121.175 120.200 0.207 0.000 2.097 171 E HA -0.264 4.086 4.350 0.000 0.000 0.196 171 E C 2.116 178.833 176.600 0.195 0.000 1.000 171 E CA 1.395 57.924 56.400 0.216 0.000 0.804 171 E CB -0.196 29.639 29.700 0.225 0.000 0.740 171 E HN 0.657 nan 8.360 nan 0.000 0.454 172 K N 0.471 120.953 120.400 0.136 0.000 1.973 172 K HA -0.132 4.188 4.320 0.000 0.000 0.212 172 K C 2.293 178.957 176.600 0.105 0.000 1.047 172 K CA 1.669 58.021 56.287 0.108 0.000 0.937 172 K CB -0.234 32.237 32.500 -0.048 0.000 0.721 172 K HN 0.065 nan 8.250 nan 0.000 0.440 173 M N 0.582 120.190 119.600 0.014 0.000 2.103 173 M HA -0.282 4.198 4.480 0.000 0.000 0.255 173 M C 2.421 178.765 176.300 0.074 0.000 1.074 173 M CA 2.131 57.393 55.300 -0.063 0.000 1.090 173 M CB -0.535 31.864 32.600 -0.335 0.000 1.325 173 M HN 0.298 nan 8.290 nan 0.000 0.403 174 A N -0.849 122.113 122.820 0.236 0.000 1.970 174 A HA 0.083 4.403 4.320 0.000 0.000 0.216 174 A C 1.889 179.568 177.584 0.158 0.000 1.170 174 A CA 1.088 53.309 52.037 0.306 0.000 0.645 174 A CB -0.177 19.070 19.000 0.411 0.000 0.816 174 A HN 0.514 nan 8.150 nan 0.000 0.447 175 L N -3.171 118.131 121.223 0.131 0.000 3.039 175 L HA 0.185 4.525 4.340 0.000 0.000 0.269 175 L C 1.839 178.733 176.870 0.040 0.000 1.169 175 L CA 0.013 54.867 54.840 0.022 0.000 0.986 175 L CB 0.066 42.113 42.059 -0.021 0.000 1.377 175 L HN 0.431 nan 8.230 nan 0.000 0.575 176 Y N 1.597 121.906 120.300 0.015 0.000 2.128 176 Y HA -0.339 4.211 4.550 0.000 0.000 0.284 176 Y C 2.207 178.131 175.900 0.040 0.000 1.154 176 Y CA 2.327 60.451 58.100 0.040 0.000 1.149 176 Y CB 0.086 38.559 38.460 0.021 0.000 0.976 176 Y HN 0.229 nan 8.280 nan 0.000 0.505 177 D N -0.870 119.550 120.400 0.034 0.000 2.144 177 D HA -0.153 4.487 4.640 0.000 0.000 0.200 177 D C 2.146 178.377 176.300 -0.116 0.000 0.978 177 D CA 1.372 55.343 54.000 -0.048 0.000 0.833 177 D CB -0.146 40.673 40.800 0.033 0.000 0.961 177 D HN 0.258 nan 8.370 nan 0.000 0.470 178 V N -0.192 119.655 119.914 -0.112 0.000 2.270 178 V HA -0.174 3.946 4.120 0.000 0.000 0.245 178 V C 2.570 178.539 176.094 -0.208 0.000 1.043 178 V CA 1.153 63.360 62.300 -0.155 0.000 1.014 178 V CB -0.440 31.255 31.823 -0.214 0.000 0.645 178 V HN 0.105 nan 8.190 nan 0.000 0.447 179 V N 1.127 120.900 119.914 -0.235 0.000 2.828 179 V HA -0.166 3.954 4.120 0.000 0.000 0.260 179 V C 2.059 177.992 176.094 -0.268 0.000 1.101 179 V CA 2.101 64.262 62.300 -0.232 0.000 1.123 179 V CB -0.579 31.150 31.823 -0.158 0.000 0.704 179 V HN 0.731 nan 8.190 nan 0.000 0.493 180 S N -2.766 112.773 115.700 -0.268 0.000 2.540 180 S HA 0.058 4.528 4.470 0.000 0.000 0.222 180 S C 1.490 175.985 174.600 -0.176 0.000 1.008 180 S CA 0.361 58.428 58.200 -0.222 0.000 0.939 180 S CB 0.716 63.815 63.200 -0.168 0.000 0.865 180 S HN 0.530 nan 8.310 nan 0.000 0.499 181 T N 2.200 116.648 114.554 -0.176 0.000 3.056 181 T HA 0.297 4.647 4.350 0.000 0.000 0.241 181 T C 1.598 176.201 174.700 -0.163 0.000 1.006 181 T CA 0.206 62.224 62.100 -0.137 0.000 1.115 181 T CB -0.236 68.576 68.868 -0.093 0.000 0.939 181 T HN 0.243 nan 8.240 nan 0.000 0.462 182 L N 2.171 123.292 121.223 -0.169 0.000 2.005 182 L HA 0.072 4.412 4.340 0.000 0.000 0.207 182 L C -1.054 175.662 176.870 -0.258 0.000 1.072 182 L CA 1.458 56.204 54.840 -0.157 0.000 0.744 182 L CB -1.003 41.010 42.059 -0.076 0.000 0.895 182 L HN 0.062 nan 8.230 nan 0.000 0.433 183 P HA -0.299 nan 4.420 nan 0.000 0.217 183 P C 1.313 178.197 177.300 -0.694 0.000 1.162 183 P CA 1.964 64.658 63.100 -0.676 0.000 0.901 183 P CB -0.122 30.855 31.700 -1.205 0.000 0.793 184 Q N -0.552 118.873 119.800 -0.625 0.000 2.172 184 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 184 Q C 1.902 177.781 176.000 -0.200 0.000 0.964 184 Q CA 1.152 56.773 55.803 -0.302 0.000 0.855 184 Q CB -0.307 28.347 28.738 -0.140 0.000 0.918 184 Q HN 0.043 nan 8.270 nan 0.000 0.444 185 V N 0.068 119.869 119.914 -0.189 0.000 2.295 185 V HA -0.235 3.885 4.120 0.000 0.000 0.246 185 V C 2.293 178.310 176.094 -0.128 0.000 1.049 185 V CA 1.477 63.702 62.300 -0.126 0.000 1.024 185 V CB -0.355 31.407 31.823 -0.102 0.000 0.648 185 V HN 0.237 nan 8.190 nan 0.000 0.447 186 V N -0.650 119.160 119.914 -0.173 0.000 2.307 186 V HA -0.241 3.879 4.120 0.000 0.000 0.245 186 V C 2.107 178.054 176.094 -0.245 0.000 1.045 186 V CA 2.274 64.468 62.300 -0.178 0.000 1.024 186 V CB -0.491 31.210 31.823 -0.203 0.000 0.651 186 V HN 0.474 nan 8.190 nan 0.000 0.449 187 M N -1.012 118.380 119.600 -0.346 0.000 2.428 187 M HA 0.335 4.815 4.480 0.000 0.000 0.239 187 M C 1.435 177.646 176.300 -0.148 0.000 1.121 187 M CA 0.717 55.760 55.300 -0.428 0.000 1.019 187 M CB 0.186 32.435 32.600 -0.586 0.000 1.485 187 M HN 0.487 nan 8.290 nan 0.000 0.484 188 G N 1.446 110.183 108.800 -0.105 0.000 2.614 188 G HA2 -0.390 3.570 3.960 0.000 0.000 0.303 188 G HA3 -0.390 3.570 3.960 0.000 0.000 0.303 188 G C 0.837 175.698 174.900 -0.065 0.000 1.270 188 G CA 0.766 45.834 45.100 -0.054 0.000 0.988 188 G HN 0.509 nan 8.290 nan 0.000 0.551 189 S N -0.686 114.985 115.700 -0.049 0.000 2.465 189 S HA -0.034 4.436 4.470 0.000 0.000 0.241 189 S C 2.269 176.756 174.600 -0.189 0.000 1.000 189 S CA 2.066 60.172 58.200 -0.157 0.000 0.964 189 S CB -0.227 62.928 63.200 -0.075 0.000 0.763 189 S HN 0.952 nan 8.310 nan 0.000 0.512 190 S N 0.218 115.925 115.700 0.011 0.000 2.453 190 S HA 0.069 4.539 4.470 0.000 0.000 0.231 190 S C 0.375 175.008 174.600 0.055 0.000 1.005 190 S CA 0.076 58.343 58.200 0.113 0.000 0.949 190 S CB -0.424 62.943 63.200 0.278 0.000 0.774 190 S HN 0.669 nan 8.310 nan 0.000 0.510 191 Y N 3.119 123.318 120.300 -0.168 0.000 2.650 191 Y HA 0.374 4.924 4.550 0.000 0.000 0.342 191 Y C 1.285 177.037 175.900 -0.247 0.000 1.110 191 Y CA -1.275 56.705 58.100 -0.201 0.000 1.438 191 Y CB -0.022 38.305 38.460 -0.221 0.000 1.181 191 Y HN 0.061 nan 8.280 nan 0.000 0.526 192 G N 4.605 113.005 108.800 -0.666 0.000 2.484 192 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 192 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 192 G C 1.029 175.392 174.900 -0.896 0.000 1.130 192 G CA 0.122 44.836 45.100 -0.644 0.000 0.784 192 G HN 0.686 nan 8.290 nan 0.000 0.543 193 F N 0.785 120.062 119.950 -1.122 0.000 2.811 193 F HA 0.096 4.623 4.527 0.000 0.000 0.301 193 F C 2.644 178.284 175.800 -0.267 0.000 1.151 193 F CA 0.577 58.067 58.000 -0.851 0.000 1.412 193 F CB 0.300 38.765 39.000 -0.891 0.000 1.113 193 F HN 0.286 nan 8.300 nan 0.000 0.579 194 Q N -0.433 119.183 119.800 -0.306 0.000 2.365 194 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 194 Q C -0.776 175.084 176.000 -0.234 0.000 0.929 194 Q CA 0.336 56.031 55.803 -0.180 0.000 0.948 194 Q CB -0.205 28.322 28.738 -0.352 0.000 1.043 194 Q HN 0.405 nan 8.270 nan 0.000 0.505 195 Y N 1.185 121.535 120.300 0.084 0.000 2.377 195 Y HA 0.348 4.898 4.550 0.000 0.000 0.339 195 Y C 0.394 176.197 175.900 -0.162 0.000 1.011 195 Y CA -1.204 56.881 58.100 -0.025 0.000 1.093 195 Y CB 1.732 40.122 38.460 -0.116 0.000 1.201 195 Y HN 0.079 nan 8.280 nan 0.000 0.455 196 S N 2.665 118.152 115.700 -0.354 0.000 2.632 196 S HA 0.210 4.680 4.470 0.000 0.000 0.267 196 S C -1.882 172.393 174.600 -0.542 0.000 1.276 196 S CA -1.249 56.238 58.200 -1.187 0.000 0.998 196 S CB 1.297 63.933 63.200 -0.940 0.000 0.953 196 S HN 0.519 nan 8.310 nan 0.000 0.547 197 P HA -0.100 nan 4.420 nan 0.000 0.216 197 P C 1.605 178.815 177.300 -0.149 0.000 1.150 197 P CA 1.903 64.873 63.100 -0.216 0.000 0.843 197 P CB -0.636 30.974 31.700 -0.150 0.000 0.787 198 G N 0.294 108.977 108.800 -0.195 0.000 2.418 198 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 198 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 198 G C 1.655 176.490 174.900 -0.109 0.000 1.158 198 G CA 0.524 45.562 45.100 -0.104 0.000 0.771 198 G HN 0.328 nan 8.290 nan 0.000 0.545 199 Q N -0.491 119.229 119.800 -0.133 0.000 2.224 199 Q HA 0.009 4.349 4.340 0.000 0.000 0.203 199 Q C 2.563 178.418 176.000 -0.241 0.000 0.970 199 Q CA 0.747 56.499 55.803 -0.085 0.000 0.865 199 Q CB -0.089 28.695 28.738 0.077 0.000 0.922 199 Q HN 0.442 nan 8.270 nan 0.000 0.445 200 R N 0.456 120.814 120.500 -0.237 0.000 2.062 200 R HA -0.110 4.230 4.340 0.000 0.000 0.231 200 R C 2.305 178.481 176.300 -0.206 0.000 1.136 200 R CA 1.293 57.203 56.100 -0.316 0.000 0.948 200 R CB -0.380 29.829 30.300 -0.152 0.000 0.845 200 R HN 0.235 nan 8.270 nan 0.000 0.430 201 V N 1.263 121.095 119.914 -0.137 0.000 2.594 201 V HA -0.202 3.918 4.120 0.000 0.000 0.253 201 V C 1.959 177.966 176.094 -0.145 0.000 1.069 201 V CA 2.434 64.660 62.300 -0.124 0.000 1.082 201 V CB -0.328 31.458 31.823 -0.062 0.000 0.680 201 V HN 0.508 nan 8.190 nan 0.000 0.469 202 E N -0.702 119.429 120.200 -0.116 0.000 2.072 202 E HA -0.239 4.111 4.350 0.000 0.000 0.190 202 E C 2.029 178.575 176.600 -0.090 0.000 0.982 202 E CA 1.591 57.935 56.400 -0.092 0.000 0.803 202 E CB -0.402 29.270 29.700 -0.046 0.000 0.755 202 E HN 0.747 nan 8.360 nan 0.000 0.453 203 F N 0.752 120.529 119.950 -0.288 0.000 2.325 203 F HA -0.028 4.500 4.527 0.000 0.000 0.299 203 F C 1.747 177.420 175.800 -0.211 0.000 1.090 203 F CA 0.722 58.552 58.000 -0.284 0.000 1.392 203 F CB 0.177 38.857 39.000 -0.533 0.000 1.053 203 F HN 0.003 nan 8.300 nan 0.000 0.521 204 L N -0.827 120.201 121.223 -0.324 0.000 2.068 204 L HA -0.142 4.198 4.340 0.000 0.000 0.204 204 L C 2.380 179.083 176.870 -0.278 0.000 1.076 204 L CA 0.680 55.312 54.840 -0.346 0.000 0.753 204 L CB -0.647 41.275 42.059 -0.229 0.000 0.910 204 L HN -0.046 nan 8.230 nan 0.000 0.439 205 V N 0.405 120.142 119.914 -0.295 0.000 2.295 205 V HA -0.325 3.795 4.120 0.000 0.000 0.246 205 V C 2.004 177.978 176.094 -0.200 0.000 1.049 205 V CA 2.321 64.419 62.300 -0.337 0.000 1.024 205 V CB -0.751 30.736 31.823 -0.560 0.000 0.648 205 V HN 0.509 nan 8.190 nan 0.000 0.447 206 N N -0.620 117.961 118.700 -0.197 0.000 2.106 206 N HA -0.162 4.578 4.740 0.000 0.000 0.188 206 N C 1.836 177.254 175.510 -0.153 0.000 1.029 206 N CA 1.716 54.683 53.050 -0.138 0.000 0.848 206 N CB -0.272 38.155 38.487 -0.100 0.000 1.007 206 N HN 0.408 nan 8.380 nan 0.000 0.423 207 T N 0.470 114.853 114.554 -0.285 0.000 2.665 207 T HA -0.225 4.125 4.350 0.000 0.000 0.268 207 T C 1.327 175.931 174.700 -0.161 0.000 1.035 207 T CA 1.034 62.943 62.100 -0.317 0.000 1.151 207 T CB -0.374 68.151 68.868 -0.572 0.000 0.862 207 T HN 0.445 nan 8.240 nan 0.000 0.438 208 W N 2.298 123.426 121.300 -0.288 0.000 2.338 208 W HA -0.123 4.537 4.660 0.000 0.000 0.304 208 W C 1.808 178.233 176.519 -0.157 0.000 1.212 208 W CA 1.188 58.406 57.345 -0.212 0.000 1.264 208 W CB -0.163 29.164 29.460 -0.222 0.000 1.142 208 W HN 0.181 nan 8.180 nan 0.000 0.512 209 K N 0.357 120.803 120.400 0.076 0.000 2.062 209 K HA -0.122 4.199 4.320 0.000 0.000 0.205 209 K C 2.077 178.640 176.600 -0.062 0.000 1.051 209 K CA 1.705 58.004 56.287 0.020 0.000 0.941 209 K CB -1.224 31.280 32.500 0.007 0.000 0.719 209 K HN 0.205 nan 8.250 nan 0.000 0.440 210 S N 0.939 116.590 115.700 -0.081 0.000 2.465 210 S HA -0.100 4.370 4.470 0.000 0.000 0.241 210 S C 0.799 175.333 174.600 -0.111 0.000 1.000 210 S CA 0.707 58.857 58.200 -0.084 0.000 0.964 210 S CB -0.132 63.019 63.200 -0.081 0.000 0.763 210 S HN -0.001 nan 8.310 nan 0.000 0.512 211 K N 2.115 122.411 120.400 -0.174 0.000 2.276 211 K HA 0.325 4.645 4.320 0.000 0.000 0.283 211 K C 0.949 177.445 176.600 -0.173 0.000 1.044 211 K CA -0.280 55.883 56.287 -0.207 0.000 0.944 211 K CB 1.118 33.410 32.500 -0.347 0.000 1.012 211 K HN 0.236 nan 8.250 nan 0.000 0.472 212 K N 1.985 122.309 120.400 -0.126 0.000 2.057 212 K HA -0.103 4.217 4.320 0.000 0.000 0.207 212 K C -0.041 176.497 176.600 -0.103 0.000 1.049 212 K CA 1.364 57.596 56.287 -0.092 0.000 0.931 212 K CB 0.200 32.660 32.500 -0.067 0.000 0.714 212 K HN 0.378 nan 8.250 nan 0.000 0.440 213 N N 0.699 119.320 118.700 -0.132 0.000 2.726 213 N HA 0.204 4.944 4.740 0.000 0.000 0.253 213 N C -2.938 172.459 175.510 -0.187 0.000 1.530 213 N CA -1.565 51.412 53.050 -0.122 0.000 0.772 213 N CB 1.584 40.028 38.487 -0.072 0.000 1.220 213 N HN 0.061 nan 8.380 nan 0.000 0.508 214 P HA -0.020 nan 4.420 nan 0.000 0.261 214 P C -0.350 176.624 177.300 -0.543 0.000 1.183 214 P CA 0.117 62.791 63.100 -0.711 0.000 0.761 214 P CB 0.764 31.533 31.700 -1.551 0.000 0.785 215 M N 3.254 122.573 119.600 -0.469 0.000 2.386 215 M HA 0.628 5.108 4.480 0.000 0.000 0.293 215 M C -0.945 175.209 176.300 -0.245 0.000 1.120 215 M CA -0.307 54.805 55.300 -0.313 0.000 0.909 215 M CB 2.544 35.076 32.600 -0.113 0.000 1.661 215 M HN 0.555 nan 8.290 nan 0.000 0.452 216 G N 3.812 112.553 108.800 -0.098 0.000 2.672 216 G HA2 0.863 4.823 3.960 0.000 0.000 0.292 216 G HA3 0.863 4.823 3.960 0.000 0.000 0.292 216 G C -1.951 173.008 174.900 0.099 0.000 1.375 216 G CA -0.625 44.492 45.100 0.028 0.000 0.890 216 G HN 0.819 nan 8.290 nan 0.000 0.476 217 F N -0.854 119.046 119.950 -0.083 0.000 2.719 217 F HA 0.783 5.310 4.527 0.000 0.000 0.309 217 F C -0.443 175.324 175.800 -0.055 0.000 1.138 217 F CA -1.349 56.599 58.000 -0.086 0.000 0.943 217 F CB 1.321 40.247 39.000 -0.124 0.000 1.304 217 F HN 0.693 nan 8.300 nan 0.000 0.445 218 S N 0.899 116.666 115.700 0.111 0.000 2.501 218 S HA 0.683 5.153 4.470 0.000 0.000 0.301 218 S C -1.719 173.049 174.600 0.279 0.000 1.096 218 S CA -0.640 57.592 58.200 0.052 0.000 1.063 218 S CB 1.848 65.061 63.200 0.021 0.000 1.042 218 S HN 0.876 nan 8.310 nan 0.000 0.494 219 Y N 1.517 121.912 120.300 0.159 0.000 2.335 219 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 219 Y C -0.905 175.104 175.900 0.182 0.000 0.977 219 Y CA -0.735 57.523 58.100 0.262 0.000 1.114 219 Y CB 1.565 40.279 38.460 0.423 0.000 1.182 219 Y HN 0.911 nan 8.280 nan 0.000 0.463 220 D N 4.259 124.462 120.400 -0.327 0.000 2.461 220 D HA 0.189 4.829 4.640 0.000 0.000 0.240 220 D C -0.810 175.339 176.300 -0.253 0.000 1.094 220 D CA -0.342 53.550 54.000 -0.180 0.000 0.868 220 D CB 0.914 41.651 40.800 -0.105 0.000 1.062 220 D HN 0.514 nan 8.370 nan 0.000 0.530 221 T N 2.428 116.992 114.554 0.016 0.000 2.882 221 T HA 0.327 4.677 4.350 0.000 0.000 0.287 221 T C 0.319 175.121 174.700 0.170 0.000 0.992 221 T CA -0.826 61.365 62.100 0.151 0.000 1.076 221 T CB 0.762 69.918 68.868 0.479 0.000 0.961 221 T HN 0.316 nan 8.240 nan 0.000 0.490 222 R N 2.854 123.418 120.500 0.107 0.000 2.449 222 R HA 0.182 4.522 4.340 0.000 0.000 0.296 222 R C 0.596 177.018 176.300 0.204 0.000 1.047 222 R CA -0.029 56.132 56.100 0.101 0.000 1.018 222 R CB -0.403 29.896 30.300 -0.001 0.000 0.962 222 R HN 1.018 nan 8.270 nan 0.000 0.428 223 C N 4.145 123.588 119.300 0.238 0.000 3.409 223 C HA -0.170 4.290 4.460 0.000 0.000 0.273 223 C C 1.640 176.845 174.990 0.358 0.000 1.375 223 C CA -0.107 59.098 59.018 0.312 0.000 2.175 223 C CB -3.080 24.892 27.740 0.387 0.000 1.410 223 C HN 0.987 nan 8.230 nan 0.000 0.550 224 F N 1.972 122.039 119.950 0.196 0.000 2.048 224 F HA -0.301 4.226 4.527 0.000 0.000 0.296 224 F C 2.019 177.932 175.800 0.188 0.000 1.109 224 F CA 2.595 60.709 58.000 0.191 0.000 1.214 224 F CB -0.125 38.977 39.000 0.169 0.000 0.963 224 F HN 0.450 nan 8.300 nan 0.000 0.491 225 D N -0.504 120.110 120.400 0.356 0.000 2.191 225 D HA -0.201 4.439 4.640 0.000 0.000 0.195 225 D C 2.280 178.640 176.300 0.101 0.000 1.003 225 D CA 1.842 55.978 54.000 0.227 0.000 0.867 225 D CB -0.403 40.551 40.800 0.256 0.000 0.926 225 D HN 0.241 nan 8.370 nan 0.000 0.450 226 S N -1.409 114.371 115.700 0.134 0.000 2.558 226 S HA -0.024 4.446 4.470 0.000 0.000 0.217 226 S C 1.866 176.452 174.600 -0.024 0.000 0.975 226 S CA 0.869 59.058 58.200 -0.018 0.000 0.912 226 S CB 0.189 63.364 63.200 -0.042 0.000 0.776 226 S HN 0.511 nan 8.310 nan 0.000 0.526 227 T N -0.995 113.612 114.554 0.088 0.000 3.037 227 T HA 0.191 4.541 4.350 0.000 0.000 0.251 227 T C 0.618 175.264 174.700 -0.089 0.000 1.079 227 T CA -0.057 62.096 62.100 0.088 0.000 1.067 227 T CB -0.301 68.599 68.868 0.054 0.000 0.948 227 T HN -0.004 nan 8.240 nan 0.000 0.496 228 V N 4.326 124.135 119.914 -0.175 0.000 2.493 228 V HA 0.262 4.382 4.120 0.000 0.000 0.292 228 V C 1.168 177.204 176.094 -0.096 0.000 1.016 228 V CA 0.114 62.319 62.300 -0.159 0.000 1.097 228 V CB 0.006 31.765 31.823 -0.107 0.000 0.947 228 V HN 0.752 nan 8.190 nan 0.000 0.479 229 T N 1.511 116.023 114.554 -0.071 0.000 2.918 229 T HA 0.335 4.685 4.350 0.000 0.000 0.283 229 T C 1.026 175.701 174.700 -0.042 0.000 1.001 229 T CA -0.699 61.366 62.100 -0.058 0.000 1.041 229 T CB 1.317 70.157 68.868 -0.046 0.000 1.028 229 T HN 0.700 nan 8.240 nan 0.000 0.511 230 E N 0.968 121.145 120.200 -0.039 0.000 2.118 230 E HA -0.264 4.087 4.350 0.000 0.000 0.195 230 E C 1.907 178.504 176.600 -0.005 0.000 0.992 230 E CA 0.990 57.380 56.400 -0.016 0.000 0.804 230 E CB -0.249 29.443 29.700 -0.013 0.000 0.741 230 E HN 0.723 nan 8.360 nan 0.000 0.458 231 N N 1.301 119.992 118.700 -0.015 0.000 2.166 231 N HA -0.179 4.561 4.740 0.000 0.000 0.186 231 N C 1.233 176.745 175.510 0.004 0.000 1.019 231 N CA 1.272 54.317 53.050 -0.009 0.000 0.856 231 N CB 0.039 38.511 38.487 -0.023 0.000 0.993 231 N HN 0.103 nan 8.380 nan 0.000 0.426 232 D N 0.970 121.370 120.400 0.001 0.000 2.097 232 D HA -0.093 4.547 4.640 0.000 0.000 0.195 232 D C 2.108 178.411 176.300 0.006 0.000 0.989 232 D CA 0.717 54.728 54.000 0.018 0.000 0.827 232 D CB -0.326 40.478 40.800 0.006 0.000 0.966 232 D HN 0.385 nan 8.370 nan 0.000 0.456 233 I N 0.873 121.448 120.570 0.009 0.000 2.264 233 I HA -0.246 3.924 4.170 0.000 0.000 0.248 233 I C 2.497 178.623 176.117 0.015 0.000 1.111 233 I CA 1.083 62.398 61.300 0.024 0.000 1.382 233 I CB -0.098 37.941 38.000 0.065 0.000 1.060 233 I HN -0.069 nan 8.210 nan 0.000 0.418 234 R N -0.020 120.488 120.500 0.013 0.000 2.090 234 R HA -0.047 4.293 4.340 0.000 0.000 0.228 234 R C 2.333 178.617 176.300 -0.026 0.000 1.110 234 R CA 1.039 57.143 56.100 0.007 0.000 0.973 234 R CB -0.470 29.837 30.300 0.012 0.000 0.869 234 R HN 0.234 nan 8.270 nan 0.000 0.440 235 V N 1.824 121.725 119.914 -0.023 0.000 2.407 235 V HA -0.245 3.875 4.120 0.000 0.000 0.248 235 V C 2.485 178.506 176.094 -0.122 0.000 1.055 235 V CA 2.022 64.300 62.300 -0.036 0.000 1.049 235 V CB -0.524 31.315 31.823 0.027 0.000 0.662 235 V HN 0.437 nan 8.190 nan 0.000 0.455 236 E N 0.307 120.404 120.200 -0.172 0.000 2.072 236 E HA -0.278 4.072 4.350 0.000 0.000 0.191 236 E C 2.261 178.449 176.600 -0.688 0.000 0.985 236 E CA 1.400 57.569 56.400 -0.384 0.000 0.801 236 E CB -0.263 29.247 29.700 -0.315 0.000 0.750 236 E HN 0.623 nan 8.360 nan 0.000 0.452 237 E N 0.987 120.953 120.200 -0.389 0.000 2.118 237 E HA -0.201 4.149 4.350 0.000 0.000 0.195 237 E C 2.158 178.688 176.600 -0.116 0.000 0.992 237 E CA 1.633 57.920 56.400 -0.188 0.000 0.804 237 E CB -0.210 29.529 29.700 0.066 0.000 0.741 237 E HN 0.339 nan 8.360 nan 0.000 0.458 238 S N 0.105 115.739 115.700 -0.110 0.000 2.419 238 S HA -0.093 4.377 4.470 0.000 0.000 0.233 238 S C 2.181 176.739 174.600 -0.071 0.000 1.016 238 S CA 0.882 59.049 58.200 -0.056 0.000 0.974 238 S CB -0.464 62.710 63.200 -0.043 0.000 0.786 238 S HN 0.323 nan 8.310 nan 0.000 0.492 239 I N -0.099 120.373 120.570 -0.164 0.000 2.286 239 I HA -0.091 4.079 4.170 0.000 0.000 0.245 239 I C 2.260 178.368 176.117 -0.014 0.000 1.104 239 I CA 1.139 62.365 61.300 -0.123 0.000 1.397 239 I CB -0.546 37.340 38.000 -0.189 0.000 1.072 239 I HN 0.237 nan 8.210 nan 0.000 0.417 240 Y N 1.379 121.676 120.300 -0.005 0.000 2.081 240 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 240 Y C 2.751 178.654 175.900 0.004 0.000 1.163 240 Y CA 0.814 58.913 58.100 -0.001 0.000 1.135 240 Y CB -1.253 37.219 38.460 0.021 0.000 0.970 240 Y HN 0.221 nan 8.280 nan 0.000 0.498 241 Q N -0.882 119.021 119.800 0.172 0.000 2.308 241 Q HA -0.182 4.158 4.340 0.000 0.000 0.209 241 Q C 2.318 178.355 176.000 0.061 0.000 0.985 241 Q CA 1.336 57.198 55.803 0.099 0.000 0.881 241 Q CB -1.064 27.714 28.738 0.067 0.000 0.917 241 Q HN 0.539 nan 8.270 nan 0.000 0.443 242 C N 0.031 119.360 119.300 0.049 0.000 2.449 242 C HA -0.035 4.425 4.460 0.000 0.000 0.283 242 C C 1.568 176.575 174.990 0.029 0.000 1.453 242 C CA -0.791 58.243 59.018 0.027 0.000 1.779 242 C CB -1.114 26.633 27.740 0.011 0.000 1.779 242 C HN 0.384 nan 8.230 nan 0.000 0.546 243 C N 1.153 120.480 119.300 0.044 0.000 2.480 243 C HA 0.228 4.688 4.460 0.000 0.000 0.358 243 C C 0.551 175.559 174.990 0.030 0.000 1.309 243 C CA -0.366 58.671 59.018 0.033 0.000 2.465 243 C CB 0.102 27.865 27.740 0.039 0.000 2.379 243 C HN 0.468 nan 8.230 nan 0.000 0.642 244 D N 1.467 121.881 120.400 0.022 0.000 2.339 244 D HA 0.479 5.119 4.640 0.000 0.000 0.241 244 D C -0.768 175.549 176.300 0.029 0.000 1.183 244 D CA 0.310 54.324 54.000 0.023 0.000 0.859 244 D CB 0.221 41.031 40.800 0.016 0.000 1.067 244 D HN 0.386 nan 8.370 nan 0.000 0.484 245 L N 1.756 123.000 121.223 0.036 0.000 2.309 245 L HA 0.672 5.012 4.340 0.000 0.000 0.261 245 L C 0.308 177.207 176.870 0.049 0.000 1.021 245 L CA -1.367 53.500 54.840 0.046 0.000 0.823 245 L CB 1.779 43.872 42.059 0.056 0.000 1.366 245 L HN 0.293 nan 8.230 nan 0.000 0.423 246 A N 1.099 123.956 122.820 0.062 0.000 2.340 246 A HA 0.481 4.801 4.320 0.000 0.000 0.268 246 A C -1.833 175.794 177.584 0.072 0.000 1.100 246 A CA -1.200 50.876 52.037 0.065 0.000 0.803 246 A CB 0.203 19.250 19.000 0.078 0.000 1.043 246 A HN 0.614 nan 8.150 nan 0.000 0.488 247 P HA -0.238 nan 4.420 nan 0.000 0.220 247 P C 0.967 178.298 177.300 0.051 0.000 1.155 247 P CA 1.982 65.110 63.100 0.047 0.000 0.880 247 P CB 0.168 31.892 31.700 0.041 0.000 0.790 248 E N -1.213 119.046 120.200 0.098 0.000 2.274 248 E HA -0.070 4.280 4.350 0.000 0.000 0.194 248 E C 2.015 178.679 176.600 0.106 0.000 0.996 248 E CA 0.798 57.266 56.400 0.113 0.000 0.840 248 E CB -0.363 29.522 29.700 0.308 0.000 0.772 248 E HN 0.203 nan 8.360 nan 0.000 0.491 249 A N 1.895 124.813 122.820 0.162 0.000 1.841 249 A HA -0.196 4.124 4.320 0.000 0.000 0.214 249 A C 2.086 179.707 177.584 0.061 0.000 1.195 249 A CA 1.220 53.352 52.037 0.159 0.000 0.611 249 A CB -0.390 18.693 19.000 0.139 0.000 0.835 249 A HN 0.068 nan 8.150 nan 0.000 0.443 250 R N -1.101 119.428 120.500 0.047 0.000 2.094 250 R HA -0.240 4.100 4.340 0.000 0.000 0.239 250 R C 2.537 178.827 176.300 -0.016 0.000 1.137 250 R CA 1.883 58.000 56.100 0.028 0.000 0.943 250 R CB -0.454 29.862 30.300 0.026 0.000 0.850 250 R HN 0.599 nan 8.270 nan 0.000 0.433 251 Q N 0.658 120.427 119.800 -0.053 0.000 2.045 251 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 251 Q C 1.992 177.880 176.000 -0.186 0.000 0.991 251 Q CA 2.366 58.101 55.803 -0.113 0.000 0.851 251 Q CB -0.457 28.198 28.738 -0.139 0.000 0.911 251 Q HN 0.385 nan 8.270 nan 0.000 0.418 252 A N -0.106 122.542 122.820 -0.286 0.000 1.877 252 A HA -0.136 4.184 4.320 0.000 0.000 0.216 252 A C 2.232 179.718 177.584 -0.164 0.000 1.186 252 A CA 1.506 53.304 52.037 -0.397 0.000 0.620 252 A CB -0.794 17.782 19.000 -0.706 0.000 0.822 252 A HN 0.464 nan 8.150 nan 0.000 0.443 253 I N -0.416 120.127 120.570 -0.045 0.000 2.127 253 I HA -0.302 3.868 4.170 0.000 0.000 0.241 253 I C 2.595 178.744 176.117 0.053 0.000 1.075 253 I CA 2.018 63.350 61.300 0.054 0.000 1.334 253 I CB -0.215 37.849 38.000 0.107 0.000 1.040 253 I HN 0.366 nan 8.210 nan 0.000 0.405 254 K N 0.184 120.596 120.400 0.020 0.000 2.057 254 K HA -0.211 4.109 4.320 0.000 0.000 0.207 254 K C 2.340 178.921 176.600 -0.032 0.000 1.049 254 K CA 1.824 58.120 56.287 0.014 0.000 0.931 254 K CB -0.094 32.404 32.500 -0.002 0.000 0.714 254 K HN 0.149 nan 8.250 nan 0.000 0.440 255 S N 0.555 116.204 115.700 -0.084 0.000 2.387 255 S HA 0.000 4.470 4.470 0.000 0.000 0.226 255 S C 1.878 176.390 174.600 -0.147 0.000 1.026 255 S CA 0.559 58.691 58.200 -0.113 0.000 0.972 255 S CB -0.084 63.024 63.200 -0.154 0.000 0.814 255 S HN 0.321 nan 8.310 nan 0.000 0.477 256 L N 0.759 121.871 121.223 -0.184 0.000 2.201 256 L HA -0.068 4.272 4.340 0.000 0.000 0.212 256 L C 2.565 179.135 176.870 -0.499 0.000 1.105 256 L CA 1.262 55.890 54.840 -0.353 0.000 0.775 256 L CB -0.616 41.240 42.059 -0.339 0.000 0.913 256 L HN 0.340 nan 8.230 nan 0.000 0.440 257 T N -1.288 113.165 114.554 -0.168 0.000 2.770 257 T HA -0.106 4.244 4.350 0.000 0.000 0.263 257 T C 1.770 176.471 174.700 0.001 0.000 1.039 257 T CA 0.903 63.026 62.100 0.038 0.000 1.142 257 T CB 0.027 69.000 68.868 0.176 0.000 0.868 257 T HN 0.233 nan 8.240 nan 0.000 0.435 258 E N 1.264 121.447 120.200 -0.028 0.000 2.076 258 E HA 0.025 4.375 4.350 0.000 0.000 0.190 258 E C 2.496 179.075 176.600 -0.034 0.000 0.979 258 E CA 0.758 57.147 56.400 -0.017 0.000 0.807 258 E CB -0.124 29.565 29.700 -0.018 0.000 0.761 258 E HN 0.436 nan 8.360 nan 0.000 0.454 259 R N -0.108 120.346 120.500 -0.076 0.000 2.119 259 R HA 0.002 4.342 4.340 0.000 0.000 0.222 259 R C 2.075 178.321 176.300 -0.091 0.000 1.088 259 R CA 0.682 56.740 56.100 -0.071 0.000 0.984 259 R CB -0.044 30.206 30.300 -0.085 0.000 0.884 259 R HN 0.092 nan 8.270 nan 0.000 0.447 260 L N -1.510 119.612 121.223 -0.168 0.000 2.675 260 L HA 0.134 4.474 4.340 0.000 0.000 0.178 260 L C 1.714 178.570 176.870 -0.024 0.000 1.135 260 L CA 0.830 55.572 54.840 -0.163 0.000 0.855 260 L CB -0.545 41.331 42.059 -0.304 0.000 1.235 260 L HN -0.142 nan 8.230 nan 0.000 0.499 261 Y N -0.115 120.202 120.300 0.029 0.000 2.207 261 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 261 Y C 2.527 178.431 175.900 0.007 0.000 1.156 261 Y CA 1.126 59.248 58.100 0.037 0.000 1.182 261 Y CB -1.036 37.467 38.460 0.072 0.000 0.979 261 Y HN 0.149 nan 8.280 nan 0.000 0.521 262 I N -1.116 119.539 120.570 0.141 0.000 2.226 262 I HA -0.028 4.142 4.170 0.000 0.000 0.245 262 I C 1.427 177.551 176.117 0.011 0.000 1.100 262 I CA 1.738 63.078 61.300 0.066 0.000 1.374 262 I CB -0.708 37.321 38.000 0.049 0.000 1.057 262 I HN 0.269 nan 8.210 nan 0.000 0.413 263 G N -2.310 106.478 108.800 -0.020 0.000 2.327 263 G HA2 0.525 4.485 3.960 0.000 0.000 0.291 263 G HA3 0.525 4.485 3.960 0.000 0.000 0.291 263 G C -0.725 174.020 174.900 -0.258 0.000 1.290 263 G CA -0.172 44.842 45.100 -0.143 0.000 0.857 263 G HN 0.599 nan 8.290 nan 0.000 0.520 264 G N -1.133 107.243 108.800 -0.706 0.000 2.324 264 G HA2 0.672 4.632 3.960 0.000 0.000 0.293 264 G HA3 0.672 4.632 3.960 0.000 0.000 0.293 264 G C -3.491 170.768 174.900 -1.069 0.000 1.297 264 G CA 0.130 44.767 45.100 -0.771 0.000 0.853 264 G HN 0.814 nan 8.290 nan 0.000 0.535 265 P HA 0.465 nan 4.420 nan 0.000 0.280 265 P C -0.512 176.709 177.300 -0.132 0.000 1.244 265 P CA -0.194 62.798 63.100 -0.180 0.000 0.784 265 P CB 1.338 33.059 31.700 0.036 0.000 0.913 266 L N 3.082 124.262 121.223 -0.072 0.000 2.282 266 L HA 0.434 4.774 4.340 0.000 0.000 0.288 266 L C 0.543 177.419 176.870 0.009 0.000 1.033 266 L CA -0.251 54.575 54.840 -0.024 0.000 0.807 266 L CB 1.325 43.405 42.059 0.035 0.000 1.209 266 L HN 0.272 nan 8.230 nan 0.000 0.423 267 T N 1.944 116.481 114.554 -0.028 0.000 2.792 267 T HA 0.275 4.625 4.350 0.000 0.000 0.280 267 T C 0.010 174.689 174.700 -0.033 0.000 0.990 267 T CA -0.825 61.259 62.100 -0.027 0.000 0.960 267 T CB 1.255 70.088 68.868 -0.058 0.000 0.939 267 T HN 0.643 nan 8.240 nan 0.000 0.439 268 N N 1.243 119.942 118.700 -0.002 0.000 2.322 268 N HA 0.057 4.797 4.740 0.000 0.000 0.270 268 N C 1.332 176.832 175.510 -0.017 0.000 1.286 268 N CA -0.352 52.698 53.050 0.001 0.000 0.948 268 N CB 0.123 38.620 38.487 0.017 0.000 1.164 268 N HN 0.448 nan 8.380 nan 0.000 0.551 269 S N -1.957 113.742 115.700 -0.003 0.000 2.555 269 S HA 0.009 4.479 4.470 0.000 0.000 0.230 269 S C 0.615 175.209 174.600 -0.010 0.000 0.978 269 S CA 0.341 58.539 58.200 -0.004 0.000 0.934 269 S CB -0.302 62.909 63.200 0.018 0.000 0.766 269 S HN 0.544 nan 8.310 nan 0.000 0.533 270 K N 0.872 121.267 120.400 -0.008 0.000 2.493 270 K HA 0.298 4.618 4.320 0.000 0.000 0.207 270 K C 1.236 177.828 176.600 -0.014 0.000 1.033 270 K CA 0.373 56.655 56.287 -0.009 0.000 1.161 270 K CB 0.013 32.513 32.500 -0.001 0.000 0.873 270 K HN 0.488 nan 8.250 nan 0.000 0.491 271 G N 1.587 110.372 108.800 -0.025 0.000 2.196 271 G HA2 -0.360 3.600 3.960 0.000 0.000 0.268 271 G HA3 -0.360 3.600 3.960 0.000 0.000 0.268 271 G C 0.355 175.247 174.900 -0.015 0.000 0.975 271 G CA 0.681 45.763 45.100 -0.030 0.000 0.648 271 G HN 0.456 nan 8.290 nan 0.000 0.538 272 Q N -0.120 119.678 119.800 -0.003 0.000 2.500 272 Q HA 0.372 4.712 4.340 0.000 0.000 0.215 272 Q C 0.401 176.415 176.000 0.022 0.000 1.062 272 Q CA -0.373 55.438 55.803 0.012 0.000 0.996 272 Q CB 0.312 29.061 28.738 0.018 0.000 1.239 272 Q HN 0.358 nan 8.270 nan 0.000 0.578 273 N N 0.294 119.017 118.700 0.038 0.000 2.424 273 N HA 0.147 4.887 4.740 0.000 0.000 0.271 273 N C -0.457 175.107 175.510 0.090 0.000 0.985 273 N CA -0.426 52.657 53.050 0.055 0.000 0.921 273 N CB 0.876 39.396 38.487 0.055 0.000 1.149 273 N HN 0.617 nan 8.380 nan 0.000 0.492 274 C N 2.316 121.689 119.300 0.122 0.000 2.518 274 C HA 0.438 4.898 4.460 0.000 0.000 0.283 274 C C 1.323 176.490 174.990 0.296 0.000 1.351 274 C CA 0.285 59.434 59.018 0.219 0.000 1.745 274 C CB -0.730 27.170 27.740 0.266 0.000 2.107 274 C HN 0.871 nan 8.230 nan 0.000 0.502 275 G N -1.789 107.110 108.800 0.166 0.000 2.336 275 G HA2 0.388 4.348 3.960 0.000 0.000 0.286 275 G HA3 0.388 4.348 3.960 0.000 0.000 0.286 275 G C -2.305 172.607 174.900 0.020 0.000 1.269 275 G CA -0.416 44.724 45.100 0.067 0.000 0.873 275 G HN 0.011 nan 8.290 nan 0.000 0.494 276 Y N 0.721 120.907 120.300 -0.189 0.000 2.446 276 Y HA 0.775 5.325 4.550 0.000 0.000 0.345 276 Y C 0.229 175.995 175.900 -0.223 0.000 0.984 276 Y CA -0.933 57.074 58.100 -0.156 0.000 1.058 276 Y CB 1.949 40.332 38.460 -0.129 0.000 1.220 276 Y HN 0.622 nan 8.280 nan 0.000 0.455 277 R N 5.118 125.307 120.500 -0.519 0.000 2.387 277 R HA 0.476 4.816 4.340 0.000 0.000 0.314 277 R C -0.656 175.400 176.300 -0.408 0.000 0.958 277 R CA -0.548 55.270 56.100 -0.470 0.000 0.846 277 R CB 0.859 30.996 30.300 -0.273 0.000 1.147 277 R HN 0.924 nan 8.270 nan 0.000 0.447 278 R N 2.910 123.168 120.500 -0.404 0.000 2.613 278 R HA 0.197 4.537 4.340 0.000 0.000 0.361 278 R C -0.265 175.878 176.300 -0.261 0.000 1.072 278 R CA -0.224 55.745 56.100 -0.218 0.000 1.089 278 R CB 0.348 30.573 30.300 -0.125 0.000 1.343 278 R HN 0.741 nan 8.270 nan 0.000 0.571 279 C N -1.704 117.380 119.300 -0.361 0.000 3.157 279 C HA 0.602 5.062 4.460 0.000 0.000 0.368 279 C C 0.072 174.988 174.990 -0.123 0.000 1.623 279 C CA -1.556 57.312 59.018 -0.251 0.000 1.530 279 C CB 1.151 28.693 27.740 -0.331 0.000 2.152 279 C HN 0.344 nan 8.230 nan 0.000 0.456 280 R N 0.993 121.470 120.500 -0.039 0.000 2.537 280 R HA 0.508 4.848 4.340 0.000 0.000 0.280 280 R C -0.072 176.286 176.300 0.096 0.000 1.058 280 R CA 0.596 56.723 56.100 0.046 0.000 1.057 280 R CB 0.242 30.590 30.300 0.081 0.000 0.973 280 R HN 1.073 nan 8.270 nan 0.000 0.438 281 A N 3.177 126.069 122.820 0.122 0.000 2.301 281 A HA 0.216 4.536 4.320 0.000 0.000 0.298 281 A C 0.950 178.634 177.584 0.166 0.000 1.185 281 A CA -0.168 51.967 52.037 0.164 0.000 0.830 281 A CB 0.914 20.020 19.000 0.177 0.000 1.112 281 A HN 1.007 nan 8.150 nan 0.000 0.508 282 S N 1.980 117.790 115.700 0.183 0.000 2.481 282 S HA 0.043 4.513 4.470 0.000 0.000 0.231 282 S C 1.102 175.789 174.600 0.145 0.000 0.996 282 S CA 0.855 59.152 58.200 0.161 0.000 0.942 282 S CB -0.024 63.274 63.200 0.164 0.000 0.768 282 S HN 1.238 nan 8.310 nan 0.000 0.520 283 G N 1.775 110.685 108.800 0.184 0.000 4.125 283 G HA2 0.515 4.475 3.960 0.000 0.000 0.301 283 G HA3 0.515 4.475 3.960 0.000 0.000 0.301 283 G C -0.128 174.894 174.900 0.204 0.000 1.273 283 G CA -0.004 45.205 45.100 0.182 0.000 1.095 283 G HN 0.658 nan 8.290 nan 0.000 0.582 284 V N -2.814 117.205 119.914 0.173 0.000 3.074 284 V HA 0.572 4.692 4.120 0.000 0.000 0.314 284 V C 1.309 177.484 176.094 0.135 0.000 1.117 284 V CA -0.973 61.450 62.300 0.205 0.000 1.014 284 V CB 1.678 33.699 31.823 0.329 0.000 1.057 284 V HN 0.063 nan 8.190 nan 0.000 0.438 285 L N 2.292 123.615 121.223 0.167 0.000 2.129 285 L HA -0.071 4.269 4.340 0.000 0.000 0.212 285 L C 2.278 179.177 176.870 0.047 0.000 1.087 285 L CA 3.162 58.084 54.840 0.137 0.000 0.757 285 L CB -0.601 41.569 42.059 0.184 0.000 0.896 285 L HN 1.117 nan 8.230 nan 0.000 0.434 286 T N -6.062 108.437 114.554 -0.090 0.000 3.107 286 T HA -0.053 4.297 4.350 0.000 0.000 0.249 286 T C 1.768 176.405 174.700 -0.105 0.000 1.096 286 T CA 0.737 62.743 62.100 -0.157 0.000 1.012 286 T CB -0.643 68.028 68.868 -0.329 0.000 0.977 286 T HN 0.358 nan 8.240 nan 0.000 0.527 287 T N 1.690 116.204 114.554 -0.066 0.000 2.685 287 T HA -0.232 4.118 4.350 0.000 0.000 0.268 287 T C 2.122 176.843 174.700 0.034 0.000 1.034 287 T CA 2.306 64.408 62.100 0.003 0.000 1.149 287 T CB -0.832 68.068 68.868 0.054 0.000 0.860 287 T HN 0.558 nan 8.240 nan 0.000 0.449 288 S N -1.135 114.560 115.700 -0.008 0.000 2.377 288 S HA -0.078 4.392 4.470 0.000 0.000 0.223 288 S C 2.492 177.106 174.600 0.023 0.000 1.030 288 S CA 1.293 59.477 58.200 -0.027 0.000 0.970 288 S CB -1.043 62.035 63.200 -0.203 0.000 0.830 288 S HN 0.764 nan 8.310 nan 0.000 0.473 289 C N 1.387 120.682 119.300 -0.009 0.000 2.446 289 C HA 0.165 4.625 4.460 0.000 0.000 0.277 289 C C 2.801 177.853 174.990 0.104 0.000 1.275 289 C CA 1.026 60.066 59.018 0.036 0.000 1.727 289 C CB -1.761 25.973 27.740 -0.010 0.000 2.010 289 C HN 0.707 nan 8.230 nan 0.000 0.486 290 G N 0.332 109.196 108.800 0.106 0.000 2.408 290 G HA2 -0.174 3.787 3.960 0.000 0.000 0.217 290 G HA3 -0.174 3.787 3.960 0.000 0.000 0.217 290 G C 1.543 176.548 174.900 0.175 0.000 1.150 290 G CA 0.882 46.050 45.100 0.113 0.000 0.776 290 G HN 0.582 nan 8.290 nan 0.000 0.542 291 N N 0.321 119.144 118.700 0.206 0.000 2.216 291 N HA -0.049 4.691 4.740 0.000 0.000 0.183 291 N C 2.361 177.996 175.510 0.207 0.000 1.017 291 N CA 1.362 54.599 53.050 0.312 0.000 0.861 291 N CB -0.554 38.068 38.487 0.225 0.000 0.986 291 N HN 0.182 nan 8.380 nan 0.000 0.428 292 T N 1.410 116.072 114.554 0.181 0.000 2.821 292 T HA 0.047 4.397 4.350 0.000 0.000 0.267 292 T C 2.053 176.876 174.700 0.205 0.000 1.046 292 T CA 0.578 62.800 62.100 0.203 0.000 1.139 292 T CB -0.035 69.037 68.868 0.341 0.000 0.871 292 T HN 0.129 nan 8.240 nan 0.000 0.454 293 L N 0.428 121.748 121.223 0.161 0.000 2.131 293 L HA -0.030 4.310 4.340 0.000 0.000 0.206 293 L C 2.845 179.835 176.870 0.200 0.000 1.087 293 L CA 1.021 55.937 54.840 0.126 0.000 0.767 293 L CB -0.628 41.451 42.059 0.033 0.000 0.917 293 L HN 0.246 nan 8.230 nan 0.000 0.441 294 T N -1.397 113.290 114.554 0.223 0.000 2.857 294 T HA -0.202 4.148 4.350 0.000 0.000 0.266 294 T C 1.970 176.886 174.700 0.360 0.000 1.048 294 T CA 1.293 63.543 62.100 0.250 0.000 1.139 294 T CB -0.352 68.665 68.868 0.248 0.000 0.874 294 T HN 0.458 nan 8.240 nan 0.000 0.455 295 C N 0.779 120.365 119.300 0.476 0.000 2.446 295 C HA -0.042 4.418 4.460 0.000 0.000 0.277 295 C C 2.397 177.573 174.990 0.311 0.000 1.275 295 C CA 0.376 59.672 59.018 0.462 0.000 1.727 295 C CB -1.413 26.447 27.740 0.200 0.000 2.010 295 C HN 0.652 nan 8.230 nan 0.000 0.486 296 Y N 1.281 121.670 120.300 0.149 0.000 2.181 296 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 296 Y C 2.168 178.111 175.900 0.072 0.000 1.146 296 Y CA 2.120 60.282 58.100 0.103 0.000 1.164 296 Y CB -0.575 37.934 38.460 0.081 0.000 0.982 296 Y HN 0.343 nan 8.280 nan 0.000 0.515 297 L N 1.147 122.477 121.223 0.177 0.000 2.017 297 L HA -0.178 4.162 4.340 0.000 0.000 0.208 297 L C 2.092 178.904 176.870 -0.097 0.000 1.073 297 L CA 1.995 56.816 54.840 -0.031 0.000 0.745 297 L CB -0.805 41.229 42.059 -0.042 0.000 0.894 297 L HN 0.147 nan 8.230 nan 0.000 0.432 298 K N -0.399 120.026 120.400 0.042 0.000 2.097 298 K HA -0.049 4.271 4.320 0.000 0.000 0.205 298 K C 2.053 178.709 176.600 0.095 0.000 1.050 298 K CA 1.259 57.605 56.287 0.100 0.000 0.938 298 K CB -0.359 32.277 32.500 0.226 0.000 0.718 298 K HN 0.502 nan 8.250 nan 0.000 0.442 299 A N 1.021 123.874 122.820 0.055 0.000 1.930 299 A HA -0.074 4.246 4.320 0.000 0.000 0.215 299 A C 2.184 179.793 177.584 0.042 0.000 1.176 299 A CA 1.363 53.445 52.037 0.075 0.000 0.632 299 A CB -0.324 18.811 19.000 0.225 0.000 0.819 299 A HN 0.137 nan 8.150 nan 0.000 0.445 300 S N 0.355 115.969 115.700 -0.143 0.000 2.356 300 S HA -0.070 4.400 4.470 0.000 0.000 0.223 300 S C 2.344 176.895 174.600 -0.081 0.000 1.032 300 S CA 1.248 59.337 58.200 -0.185 0.000 1.005 300 S CB -0.552 62.394 63.200 -0.425 0.000 0.867 300 S HN 0.789 nan 8.310 nan 0.000 0.449 301 A N 1.664 124.451 122.820 -0.055 0.000 1.908 301 A HA 0.044 4.364 4.320 0.000 0.000 0.218 301 A C 2.322 179.960 177.584 0.090 0.000 1.181 301 A CA 1.795 53.865 52.037 0.055 0.000 0.627 301 A CB -1.075 17.979 19.000 0.091 0.000 0.818 301 A HN 0.542 nan 8.150 nan 0.000 0.445 302 A N -1.621 121.248 122.820 0.082 0.000 2.121 302 A HA -0.055 4.265 4.320 0.000 0.000 0.218 302 A C 2.153 179.700 177.584 -0.063 0.000 1.154 302 A CA 1.414 53.353 52.037 -0.163 0.000 0.679 302 A CB -0.993 17.585 19.000 -0.704 0.000 0.795 302 A HN 0.592 nan 8.150 nan 0.000 0.458 303 C N -0.849 118.497 119.300 0.078 0.000 2.466 303 C HA -0.008 4.452 4.460 0.000 0.000 0.278 303 C C 2.773 177.748 174.990 -0.026 0.000 1.288 303 C CA 0.769 59.881 59.018 0.156 0.000 1.722 303 C CB -1.062 26.751 27.740 0.121 0.000 2.017 303 C HN 0.620 nan 8.230 nan 0.000 0.488 304 R N 1.324 121.714 120.500 -0.183 0.000 2.152 304 R HA -0.062 4.278 4.340 0.000 0.000 0.232 304 R C 2.041 177.997 176.300 -0.573 0.000 1.117 304 R CA 1.409 57.263 56.100 -0.410 0.000 0.981 304 R CB -0.429 29.511 30.300 -0.601 0.000 0.870 304 R HN 0.505 nan 8.270 nan 0.000 0.451 305 A N 0.316 122.872 122.820 -0.440 0.000 2.235 305 A HA 0.260 4.580 4.320 0.000 0.000 0.208 305 A C 1.274 178.832 177.584 -0.043 0.000 1.172 305 A CA 1.121 53.067 52.037 -0.152 0.000 0.786 305 A CB -0.035 18.948 19.000 -0.028 0.000 0.804 305 A HN 0.389 nan 8.150 nan 0.000 0.479 306 A N -0.824 121.974 122.820 -0.036 0.000 2.364 306 A HA 0.571 4.891 4.320 0.000 0.000 0.193 306 A C -0.343 177.250 177.584 0.015 0.000 1.530 306 A CA -0.352 51.696 52.037 0.019 0.000 1.613 306 A CB -0.166 18.882 19.000 0.080 0.000 1.767 306 A HN 0.056 nan 8.150 nan 0.000 0.657 307 K N 0.680 121.102 120.400 0.036 0.000 2.526 307 K HA -0.000 4.320 4.320 0.000 0.000 0.267 307 K C -0.140 176.464 176.600 0.007 0.000 1.009 307 K CA 0.851 57.153 56.287 0.024 0.000 1.120 307 K CB -0.476 32.046 32.500 0.036 0.000 0.797 307 K HN 0.621 nan 8.250 nan 0.000 0.476 308 L N 0.648 121.874 121.223 0.005 0.000 3.141 308 L HA 0.276 4.616 4.340 0.000 0.000 0.267 308 L C 0.077 176.945 176.870 -0.003 0.000 1.281 308 L CA -0.185 54.656 54.840 0.002 0.000 1.037 308 L CB -0.265 41.796 42.059 0.004 0.000 1.407 308 L HN 0.499 nan 8.230 nan 0.000 0.566 309 Q N -1.129 118.668 119.800 -0.005 0.000 2.873 309 Q HA 0.476 4.816 4.340 0.000 0.000 0.297 309 Q C -1.243 174.745 176.000 -0.019 0.000 1.064 309 Q CA -0.733 55.061 55.803 -0.016 0.000 0.816 309 Q CB 1.022 29.747 28.738 -0.021 0.000 1.481 309 Q HN 0.213 nan 8.270 nan 0.000 0.488 310 D N 0.676 121.056 120.400 -0.034 0.000 2.741 310 D HA 0.257 4.897 4.640 0.000 0.000 0.233 310 D C -0.503 175.771 176.300 -0.044 0.000 1.160 310 D CA -0.254 53.725 54.000 -0.034 0.000 1.003 310 D CB -0.198 40.577 40.800 -0.041 0.000 1.064 310 D HN 0.348 nan 8.370 nan 0.000 0.503 311 C N 0.977 120.259 119.300 -0.031 0.000 2.692 311 C HA 0.212 4.672 4.460 0.000 0.000 0.409 311 C C 0.937 175.909 174.990 -0.029 0.000 1.284 311 C CA 0.175 59.169 59.018 -0.039 0.000 1.909 311 C CB -0.150 27.582 27.740 -0.015 0.000 2.713 311 C HN 0.479 nan 8.230 nan 0.000 0.649 312 T N 4.391 118.917 114.554 -0.047 0.000 3.071 312 T HA 0.543 4.894 4.350 0.000 0.000 0.311 312 T C -0.595 174.104 174.700 -0.003 0.000 1.042 312 T CA -0.371 61.731 62.100 0.004 0.000 1.028 312 T CB 1.005 69.839 68.868 -0.057 0.000 1.068 312 T HN 0.677 nan 8.240 nan 0.000 0.451 313 M N 2.599 122.253 119.600 0.089 0.000 2.662 313 M HA 0.838 5.318 4.480 0.000 0.000 0.310 313 M C -1.608 174.806 176.300 0.190 0.000 1.204 313 M CA -1.370 53.972 55.300 0.070 0.000 0.891 313 M CB 1.846 34.475 32.600 0.049 0.000 1.732 313 M HN 0.305 nan 8.290 nan 0.000 0.467 314 L N 1.999 123.298 121.223 0.126 0.000 2.381 314 L HA 0.781 5.121 4.340 0.000 0.000 0.274 314 L C -1.463 175.432 176.870 0.042 0.000 0.988 314 L CA -0.541 54.382 54.840 0.138 0.000 0.824 314 L CB 2.203 44.344 42.059 0.137 0.000 1.263 314 L HN 0.658 nan 8.230 nan 0.000 0.410 315 V N 4.470 124.389 119.914 0.009 0.000 2.588 315 V HA 0.579 4.699 4.120 0.000 0.000 0.304 315 V C -0.524 175.427 176.094 -0.239 0.000 1.042 315 V CA -0.769 61.513 62.300 -0.030 0.000 0.877 315 V CB 2.047 33.948 31.823 0.130 0.000 0.996 315 V HN 0.751 nan 8.190 nan 0.000 0.425 316 N N 3.596 122.123 118.700 -0.288 0.000 2.664 316 N HA 0.452 5.192 4.740 0.000 0.000 0.257 316 N C 0.557 176.013 175.510 -0.090 0.000 1.108 316 N CA 0.492 53.208 53.050 -0.557 0.000 0.822 316 N CB 2.112 40.145 38.487 -0.756 0.000 1.199 316 N HN 1.064 nan 8.380 nan 0.000 0.529 317 G N 3.122 112.014 108.800 0.153 0.000 2.611 317 G HA2 -0.388 3.572 3.960 0.000 0.000 0.301 317 G HA3 -0.388 3.572 3.960 0.000 0.000 0.301 317 G C 0.617 175.396 174.900 -0.203 0.000 1.233 317 G CA 0.843 45.986 45.100 0.072 0.000 0.993 317 G HN 0.625 nan 8.290 nan 0.000 0.553 318 D N 1.133 121.298 120.400 -0.391 0.000 2.347 318 D HA 0.027 4.667 4.640 0.000 0.000 0.215 318 D C 0.524 176.644 176.300 -0.300 0.000 0.976 318 D CA 0.910 54.439 54.000 -0.784 0.000 0.884 318 D CB -0.270 40.074 40.800 -0.761 0.000 0.915 318 D HN 0.435 nan 8.370 nan 0.000 0.526 319 D N 0.567 120.878 120.400 -0.148 0.000 2.343 319 D HA 0.252 4.892 4.640 0.000 0.000 0.255 319 D C -0.797 175.475 176.300 -0.046 0.000 1.187 319 D CA -0.327 53.633 54.000 -0.067 0.000 0.875 319 D CB 1.027 41.790 40.800 -0.062 0.000 1.136 319 D HN 0.061 nan 8.370 nan 0.000 0.469 320 L N 4.460 125.697 121.223 0.023 0.000 2.381 320 L HA 0.594 4.934 4.340 0.000 0.000 0.268 320 L C -1.583 175.287 176.870 0.000 0.000 0.997 320 L CA -0.681 54.189 54.840 0.050 0.000 0.818 320 L CB 2.094 44.257 42.059 0.173 0.000 1.310 320 L HN 0.136 nan 8.230 nan 0.000 0.416 321 V N 5.430 125.300 119.914 -0.074 0.000 2.777 321 V HA 0.780 4.900 4.120 0.000 0.000 0.306 321 V C -1.654 174.267 176.094 -0.289 0.000 1.112 321 V CA -0.135 62.050 62.300 -0.191 0.000 0.917 321 V CB 2.350 34.097 31.823 -0.127 0.000 1.018 321 V HN 0.871 nan 8.190 nan 0.000 0.426 322 V N 7.024 126.578 119.914 -0.600 0.000 2.823 322 V HA 0.774 4.894 4.120 0.000 0.000 0.312 322 V C -1.230 174.574 176.094 -0.484 0.000 1.072 322 V CA -0.482 61.489 62.300 -0.549 0.000 0.937 322 V CB 2.098 33.522 31.823 -0.665 0.000 1.013 322 V HN 0.805 nan 8.190 nan 0.000 0.430 323 I N 6.151 126.560 120.570 -0.270 0.000 2.478 323 I HA 0.643 4.813 4.170 0.000 0.000 0.287 323 I C 0.011 176.012 176.117 -0.194 0.000 1.042 323 I CA -0.361 60.819 61.300 -0.201 0.000 1.067 323 I CB 1.664 39.589 38.000 -0.126 0.000 1.233 323 I HN 1.110 nan 8.210 nan 0.000 0.431 324 C N 2.630 121.819 119.300 -0.185 0.000 3.277 324 C HA 0.623 5.083 4.460 0.000 0.000 0.367 324 C C -0.471 174.419 174.990 -0.167 0.000 1.949 324 C CA -0.810 58.125 59.018 -0.138 0.000 1.428 324 C CB 1.805 29.508 27.740 -0.061 0.000 2.409 324 C HN 0.594 nan 8.230 nan 0.000 0.460 325 E N 1.813 121.946 120.200 -0.111 0.000 2.167 325 E HA 0.332 4.682 4.350 0.000 0.000 0.284 325 E C -0.106 176.459 176.600 -0.059 0.000 1.016 325 E CA 0.421 56.758 56.400 -0.106 0.000 0.817 325 E CB 1.780 31.434 29.700 -0.077 0.000 1.080 325 E HN 0.706 nan 8.360 nan 0.000 0.397 326 S N 1.810 117.484 115.700 -0.044 0.000 2.568 326 S HA 0.221 4.691 4.470 0.000 0.000 0.282 326 S C 0.658 175.268 174.600 0.016 0.000 1.338 326 S CA 0.338 58.558 58.200 0.034 0.000 1.045 326 S CB 0.647 63.919 63.200 0.120 0.000 0.873 326 S HN 0.553 nan 8.310 nan 0.000 0.516 327 A N 2.963 125.802 122.820 0.031 0.000 2.469 327 A HA 0.665 4.985 4.320 0.000 0.000 0.245 327 A C 0.857 178.447 177.584 0.009 0.000 1.221 327 A CA 0.393 52.437 52.037 0.011 0.000 0.946 327 A CB -0.440 18.566 19.000 0.009 0.000 1.049 327 A HN 1.820 nan 8.150 nan 0.000 0.529 328 G N -2.034 106.779 108.800 0.021 0.000 2.375 328 G HA2 0.173 4.133 3.960 0.000 0.000 0.663 328 G HA3 0.173 4.133 3.960 0.000 0.000 0.663 328 G C 0.282 175.193 174.900 0.018 0.000 1.391 328 G CA -0.110 44.987 45.100 -0.006 0.000 0.949 328 G HN 0.220 nan 8.290 nan 0.000 0.646 329 T N 0.091 114.628 114.554 -0.028 0.000 2.529 329 T HA -0.235 4.115 4.350 0.000 0.000 0.261 329 T C 2.277 177.003 174.700 0.044 0.000 1.110 329 T CA 2.319 64.422 62.100 0.004 0.000 1.192 329 T CB -0.417 68.423 68.868 -0.047 0.000 0.864 329 T HN 0.621 nan 8.240 nan 0.000 0.407 330 Q N 0.244 120.053 119.800 0.016 0.000 2.364 330 Q HA -0.101 4.239 4.340 0.000 0.000 0.207 330 Q C 2.147 178.156 176.000 0.015 0.000 0.970 330 Q CA 0.817 56.630 55.803 0.016 0.000 0.888 330 Q CB 0.116 28.857 28.738 0.005 0.000 0.951 330 Q HN 0.560 nan 8.270 nan 0.000 0.469 331 E N -0.286 119.925 120.200 0.017 0.000 2.230 331 E HA -0.110 4.240 4.350 0.000 0.000 0.192 331 E C 0.858 177.468 176.600 0.017 0.000 0.987 331 E CA 0.569 56.977 56.400 0.013 0.000 0.841 331 E CB -0.011 29.695 29.700 0.009 0.000 0.783 331 E HN 0.357 nan 8.360 nan 0.000 0.481 332 D N 1.839 122.263 120.400 0.039 0.000 2.103 332 D HA 0.007 4.647 4.640 0.000 0.000 0.199 332 D C 1.974 178.267 176.300 -0.011 0.000 0.978 332 D CA 1.749 55.770 54.000 0.035 0.000 0.829 332 D CB -0.262 40.609 40.800 0.118 0.000 0.981 332 D HN 0.213 nan 8.370 nan 0.000 0.464 333 A N 1.014 123.840 122.820 0.009 0.000 1.940 333 A HA -0.120 4.200 4.320 0.000 0.000 0.219 333 A C 2.266 179.832 177.584 -0.030 0.000 1.176 333 A CA 2.301 54.328 52.037 -0.017 0.000 0.631 333 A CB -0.627 18.378 19.000 0.008 0.000 0.814 333 A HN 0.245 nan 8.150 nan 0.000 0.446 334 A N -0.904 121.907 122.820 -0.015 0.000 1.898 334 A HA -0.015 4.305 4.320 0.000 0.000 0.216 334 A C 2.433 180.005 177.584 -0.020 0.000 1.181 334 A CA 1.859 53.889 52.037 -0.013 0.000 0.620 334 A CB -0.856 18.142 19.000 -0.004 0.000 0.819 334 A HN 0.434 nan 8.150 nan 0.000 0.442 335 S N -0.336 115.349 115.700 -0.025 0.000 2.370 335 S HA -0.140 4.330 4.470 0.000 0.000 0.226 335 S C 1.776 176.348 174.600 -0.046 0.000 1.033 335 S CA 1.551 59.737 58.200 -0.023 0.000 1.011 335 S CB -0.367 62.821 63.200 -0.021 0.000 0.852 335 S HN 0.376 nan 8.310 nan 0.000 0.457 336 L N 1.417 122.556 121.223 -0.140 0.000 2.093 336 L HA 0.023 4.363 4.340 0.000 0.000 0.208 336 L C 2.453 179.299 176.870 -0.041 0.000 1.085 336 L CA 1.487 56.188 54.840 -0.232 0.000 0.755 336 L CB -0.460 41.367 42.059 -0.387 0.000 0.904 336 L HN 0.170 nan 8.230 nan 0.000 0.435 337 R N -1.238 119.246 120.500 -0.027 0.000 2.081 337 R HA -0.112 4.228 4.340 0.000 0.000 0.235 337 R C 2.146 178.453 176.300 0.013 0.000 1.131 337 R CA 1.425 57.527 56.100 0.004 0.000 0.960 337 R CB -0.539 29.757 30.300 -0.006 0.000 0.856 337 R HN 0.223 nan 8.270 nan 0.000 0.436 338 V N 0.667 120.586 119.914 0.009 0.000 2.515 338 V HA -0.227 3.893 4.120 0.000 0.000 0.250 338 V C 1.886 177.973 176.094 -0.012 0.000 1.058 338 V CA 1.527 63.824 62.300 -0.005 0.000 1.064 338 V CB -0.539 31.286 31.823 0.004 0.000 0.675 338 V HN 0.216 nan 8.190 nan 0.000 0.461 339 F N 1.450 121.327 119.950 -0.122 0.000 2.113 339 F HA -0.198 4.329 4.527 0.000 0.000 0.297 339 F C 2.448 178.149 175.800 -0.165 0.000 1.103 339 F CA 2.252 60.163 58.000 -0.147 0.000 1.248 339 F CB -0.455 38.432 39.000 -0.188 0.000 0.999 339 F HN 0.104 nan 8.300 nan 0.000 0.475 340 T N 0.016 114.623 114.554 0.089 0.000 2.788 340 T HA -0.185 4.165 4.350 0.000 0.000 0.268 340 T C 1.699 176.362 174.700 -0.063 0.000 1.044 340 T CA 1.731 63.883 62.100 0.087 0.000 1.139 340 T CB -0.343 68.670 68.868 0.242 0.000 0.867 340 T HN 0.381 nan 8.240 nan 0.000 0.454 341 E N 1.015 121.163 120.200 -0.086 0.000 2.051 341 E HA -0.069 4.281 4.350 0.000 0.000 0.192 341 E C 2.577 179.030 176.600 -0.245 0.000 0.991 341 E CA 1.017 57.344 56.400 -0.121 0.000 0.799 341 E CB -0.230 29.415 29.700 -0.091 0.000 0.748 341 E HN 0.478 nan 8.360 nan 0.000 0.449 342 A N 1.078 123.692 122.820 -0.343 0.000 1.902 342 A HA -0.197 4.123 4.320 0.000 0.000 0.217 342 A C 2.150 179.238 177.584 -0.827 0.000 1.181 342 A CA 1.330 53.015 52.037 -0.585 0.000 0.623 342 A CB -0.316 18.385 19.000 -0.498 0.000 0.818 342 A HN 0.133 nan 8.150 nan 0.000 0.443 343 M N -0.529 118.712 119.600 -0.599 0.000 2.132 343 M HA -0.095 4.385 4.480 0.000 0.000 0.263 343 M C 2.192 178.388 176.300 -0.173 0.000 1.065 343 M CA 1.917 56.987 55.300 -0.384 0.000 1.122 343 M CB -1.828 30.496 32.600 -0.460 0.000 1.365 343 M HN 0.439 nan 8.290 nan 0.000 0.411 344 T N -0.120 114.345 114.554 -0.147 0.000 2.746 344 T HA -0.145 4.205 4.350 0.000 0.000 0.267 344 T C 1.996 176.638 174.700 -0.097 0.000 1.039 344 T CA 1.282 63.345 62.100 -0.061 0.000 1.142 344 T CB -0.211 68.631 68.868 -0.044 0.000 0.866 344 T HN 0.312 nan 8.240 nan 0.000 0.444 345 R N -0.220 120.152 120.500 -0.214 0.000 2.120 345 R HA 0.004 4.344 4.340 0.000 0.000 0.234 345 R C 1.790 178.048 176.300 -0.070 0.000 1.123 345 R CA 1.219 57.206 56.100 -0.188 0.000 0.975 345 R CB -0.236 29.882 30.300 -0.304 0.000 0.866 345 R HN 0.580 nan 8.270 nan 0.000 0.446 346 Y N -0.965 119.281 120.300 -0.090 0.000 2.578 346 Y HA 0.037 4.587 4.550 0.000 0.000 0.297 346 Y C 0.712 176.563 175.900 -0.083 0.000 1.176 346 Y CA -0.192 57.842 58.100 -0.111 0.000 1.315 346 Y CB 0.485 38.902 38.460 -0.071 0.000 1.031 346 Y HN -0.022 nan 8.280 nan 0.000 0.524 347 S N 0.466 116.214 115.700 0.079 0.000 4.051 347 S HA -0.091 4.379 4.470 0.000 0.000 0.447 347 S C -0.357 174.271 174.600 0.047 0.000 0.867 347 S CA 0.266 58.495 58.200 0.049 0.000 1.246 347 S CB -1.367 61.849 63.200 0.027 0.000 0.825 347 S HN 0.638 nan 8.310 nan 0.000 0.579 348 A N 2.131 125.001 122.820 0.083 0.000 3.208 348 A HA 0.528 4.848 4.320 0.000 0.000 0.252 348 A C -2.590 175.135 177.584 0.234 0.000 1.225 348 A CA -0.445 51.679 52.037 0.146 0.000 0.980 348 A CB 0.887 20.006 19.000 0.199 0.000 1.414 348 A HN 0.399 nan 8.150 nan 0.000 0.721 349 P HA 0.413 nan 4.420 nan 0.000 0.276 349 P C -2.884 174.503 177.300 0.145 0.000 1.252 349 P CA -1.214 61.972 63.100 0.143 0.000 0.802 349 P CB 0.939 32.652 31.700 0.020 0.000 1.035 350 P HA 0.146 nan 4.420 nan 0.000 0.281 350 P C 0.470 177.709 177.300 -0.100 0.000 1.264 350 P CA -0.071 62.926 63.100 -0.172 0.000 0.824 350 P CB 1.087 32.624 31.700 -0.272 0.000 1.092 351 G N 0.714 109.440 108.800 -0.122 0.000 2.682 351 G HA2 0.041 4.001 3.960 0.000 0.000 0.221 351 G HA3 0.041 4.001 3.960 0.000 0.000 0.221 351 G C -0.118 174.739 174.900 -0.072 0.000 1.386 351 G CA 0.084 45.144 45.100 -0.068 0.000 0.909 351 G HN 0.482 nan 8.290 nan 0.000 0.558 352 D N 1.983 122.335 120.400 -0.080 0.000 2.256 352 D HA 0.356 4.996 4.640 0.000 0.000 0.250 352 D C -2.520 173.733 176.300 -0.077 0.000 1.093 352 D CA -1.130 52.833 54.000 -0.061 0.000 0.882 352 D CB 1.462 42.235 40.800 -0.045 0.000 1.185 352 D HN 0.007 nan 8.370 nan 0.000 0.437 353 P HA 0.136 nan 4.420 nan 0.000 0.271 353 P C -2.263 175.032 177.300 -0.009 0.000 1.233 353 P CA -0.978 62.111 63.100 -0.018 0.000 0.764 353 P CB -0.284 31.414 31.700 -0.002 0.000 0.825 354 P HA -0.081 nan 4.420 nan 0.000 0.261 354 P C -0.536 176.747 177.300 -0.028 0.000 1.165 354 P CA 0.595 63.718 63.100 0.040 0.000 0.759 354 P CB 0.620 32.393 31.700 0.122 0.000 0.772 355 Q N 4.245 124.047 119.800 0.003 0.000 2.330 355 Q HA 0.363 4.703 4.340 0.000 0.000 0.269 355 Q C -2.304 173.693 176.000 -0.005 0.000 1.022 355 Q CA -2.427 53.370 55.803 -0.010 0.000 0.796 355 Q CB 2.023 30.768 28.738 0.012 0.000 1.271 355 Q HN 0.352 nan 8.270 nan 0.000 0.450 356 P HA 0.042 nan 4.420 nan 0.000 0.268 356 P C -0.868 176.309 177.300 -0.205 0.000 1.204 356 P CA 0.060 63.087 63.100 -0.121 0.000 0.768 356 P CB 1.094 32.729 31.700 -0.109 0.000 0.842 357 E N 1.556 121.558 120.200 -0.330 0.000 2.266 357 E HA 0.376 4.726 4.350 0.000 0.000 0.268 357 E C -0.995 175.357 176.600 -0.414 0.000 0.879 357 E CA -0.586 55.664 56.400 -0.249 0.000 0.762 357 E CB 1.093 30.777 29.700 -0.027 0.000 1.199 357 E HN 0.331 nan 8.360 nan 0.000 0.422 358 Y N 0.472 120.929 120.300 0.261 0.000 2.682 358 Y HA 0.345 4.895 4.550 0.000 0.000 0.251 358 Y C -0.089 176.081 175.900 0.450 0.000 1.172 358 Y CA -0.517 57.801 58.100 0.362 0.000 1.186 358 Y CB 1.163 39.729 38.460 0.176 0.000 1.216 358 Y HN 0.256 nan 8.280 nan 0.000 0.540 359 D N 0.660 121.230 120.400 0.284 0.000 2.402 359 D HA 0.113 4.753 4.640 0.000 0.000 0.252 359 D C 0.771 176.805 176.300 -0.443 0.000 1.294 359 D CA -0.246 53.745 54.000 -0.015 0.000 0.948 359 D CB 1.342 42.159 40.800 0.028 0.000 1.202 359 D HN 0.094 nan 8.370 nan 0.000 0.561 360 L N 4.089 124.617 121.223 -1.158 0.000 2.034 360 L HA -0.184 4.156 4.340 0.000 0.000 0.217 360 L C 1.878 178.413 176.870 -0.558 0.000 1.077 360 L CA 2.202 56.291 54.840 -1.252 0.000 0.769 360 L CB -0.518 40.663 42.059 -1.463 0.000 0.890 360 L HN 0.629 nan 8.230 nan 0.000 0.435 361 E N -1.437 118.536 120.200 -0.377 0.000 2.265 361 E HA -0.222 4.128 4.350 0.000 0.000 0.196 361 E C 1.878 178.382 176.600 -0.160 0.000 0.996 361 E CA 0.790 57.061 56.400 -0.216 0.000 0.832 361 E CB -0.045 29.574 29.700 -0.135 0.000 0.756 361 E HN 0.442 nan 8.360 nan 0.000 0.491 362 L N 0.666 121.796 121.223 -0.155 0.000 2.492 362 L HA 0.172 4.512 4.340 0.000 0.000 0.223 362 L C 0.511 177.329 176.870 -0.086 0.000 1.132 362 L CA 0.598 55.385 54.840 -0.089 0.000 0.850 362 L CB 0.088 42.121 42.059 -0.045 0.000 0.966 362 L HN 0.142 nan 8.230 nan 0.000 0.454 363 I N -0.430 120.062 120.570 -0.130 0.000 2.371 363 I HA 0.120 4.290 4.170 0.000 0.000 0.290 363 I C 0.516 176.581 176.117 -0.088 0.000 1.028 363 I CA -0.084 61.157 61.300 -0.098 0.000 1.345 363 I CB 1.167 39.093 38.000 -0.122 0.000 1.407 363 I HN -0.007 nan 8.210 nan 0.000 0.501 364 T N 4.549 119.071 114.554 -0.053 0.000 2.786 364 T HA 0.580 4.930 4.350 0.000 0.000 0.283 364 T C -0.451 174.233 174.700 -0.027 0.000 0.992 364 T CA -0.547 61.529 62.100 -0.040 0.000 0.954 364 T CB 0.790 69.641 68.868 -0.028 0.000 0.934 364 T HN 0.654 nan 8.240 nan 0.000 0.440 365 S N 2.736 118.422 115.700 -0.024 0.000 2.571 365 S HA 0.503 4.973 4.470 0.000 0.000 0.284 365 S C 0.141 174.743 174.600 0.003 0.000 1.128 365 S CA -0.733 57.455 58.200 -0.020 0.000 0.970 365 S CB 0.346 63.519 63.200 -0.045 0.000 1.039 365 S HN 1.246 nan 8.310 nan 0.000 0.485 366 C N 2.278 121.585 119.300 0.012 0.000 4.424 366 C HA -0.158 4.302 4.460 0.000 0.000 0.304 366 C C 1.494 176.539 174.990 0.092 0.000 1.344 366 C CA 0.552 59.599 59.018 0.048 0.000 2.033 366 C CB -3.303 24.460 27.740 0.039 0.000 1.264 366 C HN 1.581 nan 8.230 nan 0.000 0.750 367 S N -1.828 113.910 115.700 0.063 0.000 3.017 367 S HA -0.258 4.212 4.470 0.000 0.000 0.283 367 S C 0.531 175.163 174.600 0.053 0.000 1.304 367 S CA 1.718 59.952 58.200 0.057 0.000 1.224 367 S CB -1.013 62.234 63.200 0.079 0.000 1.480 367 S HN 1.603 nan 8.310 nan 0.000 0.698 368 S N 1.414 117.160 115.700 0.077 0.000 2.715 368 S HA 0.826 5.296 4.470 0.000 0.000 0.307 368 S C -0.703 173.906 174.600 0.014 0.000 1.119 368 S CA -0.732 57.514 58.200 0.076 0.000 0.937 368 S CB 1.799 65.134 63.200 0.225 0.000 1.150 368 S HN 0.553 nan 8.310 nan 0.000 0.521 369 N N -1.102 117.591 118.700 -0.012 0.000 2.494 369 N HA 0.387 5.127 4.740 0.000 0.000 0.270 369 N C -1.577 173.857 175.510 -0.126 0.000 1.285 369 N CA -0.655 52.350 53.050 -0.076 0.000 0.812 369 N CB 1.435 39.871 38.487 -0.084 0.000 1.557 369 N HN 0.434 nan 8.380 nan 0.000 0.487 370 V N 0.488 120.300 119.914 -0.171 0.000 2.686 370 V HA 0.420 4.540 4.120 0.000 0.000 0.295 370 V C 0.480 176.428 176.094 -0.243 0.000 1.055 370 V CA 0.083 62.255 62.300 -0.214 0.000 1.050 370 V CB 1.093 32.798 31.823 -0.198 0.000 0.984 370 V HN 0.865 nan 8.190 nan 0.000 0.482 371 S N 2.833 118.292 115.700 -0.401 0.000 2.697 371 S HA 0.813 5.283 4.470 0.000 0.000 0.289 371 S C -1.172 173.314 174.600 -0.190 0.000 1.149 371 S CA -0.521 57.485 58.200 -0.323 0.000 0.850 371 S CB 2.065 65.037 63.200 -0.382 0.000 1.151 371 S HN 0.415 nan 8.310 nan 0.000 0.491 372 V N 1.403 121.310 119.914 -0.011 0.000 2.715 372 V HA 0.997 5.117 4.120 0.000 0.000 0.310 372 V C 0.298 176.337 176.094 -0.091 0.000 1.054 372 V CA -0.087 62.130 62.300 -0.139 0.000 0.928 372 V CB 1.093 32.725 31.823 -0.318 0.000 1.007 372 V HN 1.171 nan 8.190 nan 0.000 0.437 373 A N 2.581 125.175 122.820 -0.376 0.000 2.524 373 A HA 0.912 5.232 4.320 0.000 0.000 0.303 373 A C -1.658 175.458 177.584 -0.780 0.000 1.195 373 A CA -0.542 51.158 52.037 -0.562 0.000 0.651 373 A CB 1.601 20.052 19.000 -0.916 0.000 1.323 373 A HN 0.913 nan 8.150 nan 0.000 0.479 374 H N 0.200 118.896 119.070 -0.624 0.000 2.690 374 H HA 0.509 5.065 4.556 0.000 0.000 0.368 374 H C -0.658 174.297 175.328 -0.623 0.000 1.150 374 H CA -0.229 55.491 56.048 -0.547 0.000 1.174 374 H CB 1.423 30.907 29.762 -0.463 0.000 1.684 374 H HN 0.795 nan 8.280 nan 0.000 0.538 375 D N 0.721 121.004 120.400 -0.194 0.000 2.507 375 D HA 0.223 4.863 4.640 0.000 0.000 0.280 375 D C 1.079 177.450 176.300 0.119 0.000 1.219 375 D CA -0.354 53.592 54.000 -0.091 0.000 1.085 375 D CB 0.794 41.558 40.800 -0.060 0.000 1.134 375 D HN 0.526 nan 8.370 nan 0.000 0.583 376 A N -0.052 122.844 122.820 0.127 0.000 1.978 376 A HA -0.159 4.161 4.320 0.000 0.000 0.220 376 A C 2.029 179.681 177.584 0.115 0.000 1.170 376 A CA 2.242 54.366 52.037 0.145 0.000 0.636 376 A CB -0.917 18.132 19.000 0.081 0.000 0.810 376 A HN 0.604 nan 8.150 nan 0.000 0.448 377 S N -1.706 114.046 115.700 0.087 0.000 2.671 377 S HA 0.384 4.854 4.470 0.000 0.000 0.220 377 S C 1.388 176.037 174.600 0.082 0.000 0.951 377 S CA 0.979 59.217 58.200 0.064 0.000 0.932 377 S CB -0.536 62.689 63.200 0.042 0.000 0.777 377 S HN 1.897 nan 8.310 nan 0.000 0.508 378 G N 1.373 110.261 108.800 0.147 0.000 2.245 378 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 378 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 378 G C 0.060 175.082 174.900 0.204 0.000 0.985 378 G CA 0.493 45.690 45.100 0.163 0.000 0.625 378 G HN 0.792 nan 8.290 nan 0.000 0.536 379 K N 1.101 121.569 120.400 0.114 0.000 2.412 379 K HA 0.362 4.682 4.320 0.000 0.000 0.281 379 K C 0.827 177.388 176.600 -0.065 0.000 1.027 379 K CA -0.601 55.718 56.287 0.055 0.000 0.989 379 K CB 0.250 32.757 32.500 0.012 0.000 0.935 379 K HN 0.304 nan 8.250 nan 0.000 0.475 380 R N 2.316 122.711 120.500 -0.175 0.000 2.522 380 R HA 0.089 4.429 4.340 0.000 0.000 0.284 380 R C -0.882 175.148 176.300 -0.451 0.000 1.032 380 R CA -0.052 55.720 56.100 -0.546 0.000 1.049 380 R CB 0.657 30.687 30.300 -0.451 0.000 0.956 380 R HN 0.317 nan 8.270 nan 0.000 0.422 381 V N 5.342 124.922 119.914 -0.557 0.000 2.577 381 V HA 0.259 4.379 4.120 0.000 0.000 0.303 381 V C -1.020 174.863 176.094 -0.350 0.000 1.042 381 V CA -0.837 61.248 62.300 -0.358 0.000 0.872 381 V CB 1.522 33.193 31.823 -0.253 0.000 0.998 381 V HN 0.601 nan 8.190 nan 0.000 0.423 382 Y N 5.044 125.319 120.300 -0.041 0.000 2.307 382 Y HA 0.682 5.232 4.550 0.000 0.000 0.324 382 Y C -0.033 175.936 175.900 0.115 0.000 1.238 382 Y CA -0.247 57.855 58.100 0.004 0.000 1.280 382 Y CB 1.159 39.569 38.460 -0.083 0.000 1.248 382 Y HN 0.714 nan 8.280 nan 0.000 0.508 383 Y N -0.915 119.415 120.300 0.051 0.000 2.592 383 Y HA 0.484 5.034 4.550 0.000 0.000 0.334 383 Y C -2.028 173.908 175.900 0.058 0.000 1.136 383 Y CA -1.928 56.185 58.100 0.022 0.000 1.042 383 Y CB 0.564 39.001 38.460 -0.038 0.000 1.325 383 Y HN 0.495 nan 8.280 nan 0.000 0.457 384 L N 3.508 124.734 121.223 0.005 0.000 2.313 384 L HA 0.415 4.755 4.340 0.000 0.000 0.282 384 L C 0.191 177.168 176.870 0.178 0.000 1.092 384 L CA 0.267 55.115 54.840 0.014 0.000 0.831 384 L CB 1.278 43.398 42.059 0.101 0.000 1.159 384 L HN 1.051 nan 8.230 nan 0.000 0.442 385 T N 5.169 119.751 114.554 0.046 0.000 2.807 385 T HA 0.628 4.978 4.350 0.000 0.000 0.277 385 T C -0.666 174.113 174.700 0.131 0.000 1.006 385 T CA -0.556 61.668 62.100 0.207 0.000 1.006 385 T CB 2.048 71.026 68.868 0.185 0.000 1.274 385 T HN 0.680 nan 8.240 nan 0.000 0.569 386 R N 0.885 121.428 120.500 0.072 0.000 2.692 386 R HA 0.238 4.578 4.340 0.000 0.000 0.269 386 R C -1.781 174.362 176.300 -0.262 0.000 1.030 386 R CA -0.580 55.437 56.100 -0.138 0.000 0.882 386 R CB 1.611 31.645 30.300 -0.443 0.000 1.250 386 R HN 0.791 nan 8.270 nan 0.000 0.465 387 D N 3.317 123.553 120.400 -0.272 0.000 2.390 387 D HA 0.079 4.719 4.640 0.000 0.000 0.249 387 D C -1.566 174.383 176.300 -0.584 0.000 1.144 387 D CA -1.351 52.446 54.000 -0.338 0.000 0.880 387 D CB 1.571 42.249 40.800 -0.204 0.000 1.182 387 D HN 0.296 nan 8.370 nan 0.000 0.451 388 P HA -0.018 nan 4.420 nan 0.000 0.249 388 P C 1.117 178.086 177.300 -0.550 0.000 1.229 388 P CA 0.209 62.645 63.100 -1.106 0.000 0.788 388 P CB 0.342 31.214 31.700 -1.380 0.000 1.072 389 T N 0.292 114.641 114.554 -0.341 0.000 2.597 389 T HA -0.154 4.196 4.350 0.000 0.000 0.267 389 T C 1.816 176.438 174.700 -0.130 0.000 1.053 389 T CA 2.600 64.591 62.100 -0.181 0.000 1.165 389 T CB -1.302 67.502 68.868 -0.107 0.000 0.863 389 T HN 0.201 nan 8.240 nan 0.000 0.427 390 T N 2.224 116.713 114.554 -0.108 0.000 2.746 390 T HA -0.050 4.300 4.350 0.000 0.000 0.267 390 T C -0.561 174.091 174.700 -0.081 0.000 1.039 390 T CA 1.200 63.266 62.100 -0.056 0.000 1.142 390 T CB -1.185 67.692 68.868 0.016 0.000 0.866 390 T HN 0.351 nan 8.240 nan 0.000 0.444 391 P HA 0.046 nan 4.420 nan 0.000 0.217 391 P C 1.446 178.757 177.300 0.018 0.000 1.150 391 P CA 0.836 63.917 63.100 -0.030 0.000 0.832 391 P CB -0.161 31.491 31.700 -0.080 0.000 0.787 392 L N -1.478 119.705 121.223 -0.066 0.000 2.156 392 L HA -0.079 4.261 4.340 0.000 0.000 0.208 392 L C 2.413 179.291 176.870 0.013 0.000 1.095 392 L CA 1.197 56.021 54.840 -0.027 0.000 0.770 392 L CB -1.046 40.957 42.059 -0.094 0.000 0.914 392 L HN -0.056 nan 8.230 nan 0.000 0.439 393 A N 0.401 123.221 122.820 0.000 0.000 1.898 393 A HA -0.164 4.156 4.320 0.000 0.000 0.216 393 A C 2.357 179.995 177.584 0.089 0.000 1.181 393 A CA 1.269 53.327 52.037 0.035 0.000 0.620 393 A CB -0.375 18.617 19.000 -0.014 0.000 0.819 393 A HN 0.318 nan 8.150 nan 0.000 0.442 394 R N -0.529 120.002 120.500 0.051 0.000 2.236 394 R HA 0.106 4.446 4.340 0.000 0.000 0.208 394 R C 2.254 178.692 176.300 0.230 0.000 1.036 394 R CA 0.719 56.876 56.100 0.094 0.000 1.001 394 R CB -0.280 30.014 30.300 -0.010 0.000 0.896 394 R HN 0.518 nan 8.270 nan 0.000 0.464 395 A N 1.385 124.346 122.820 0.235 0.000 1.872 395 A HA -0.032 4.288 4.320 0.000 0.000 0.214 395 A C 2.364 180.134 177.584 0.311 0.000 1.187 395 A CA 1.429 53.695 52.037 0.382 0.000 0.614 395 A CB -0.549 18.627 19.000 0.293 0.000 0.826 395 A HN 0.331 nan 8.150 nan 0.000 0.442 396 A N -1.405 121.509 122.820 0.155 0.000 1.902 396 A HA -0.190 4.130 4.320 0.000 0.000 0.217 396 A C 2.103 179.794 177.584 0.179 0.000 1.181 396 A CA 1.453 53.555 52.037 0.109 0.000 0.623 396 A CB -0.862 18.187 19.000 0.082 0.000 0.818 396 A HN 0.828 nan 8.150 nan 0.000 0.443 397 W N 1.059 122.405 121.300 0.077 0.000 2.358 397 W HA -0.121 4.539 4.660 0.000 0.000 0.303 397 W C 1.419 178.002 176.519 0.106 0.000 1.208 397 W CA 1.815 59.203 57.345 0.072 0.000 1.274 397 W CB -0.306 29.171 29.460 0.027 0.000 1.138 397 W HN 0.538 nan 8.180 nan 0.000 0.515 398 E N -0.796 119.666 120.200 0.436 0.000 2.516 398 E HA -0.094 4.256 4.350 0.000 0.000 0.199 398 E C 1.836 178.635 176.600 0.332 0.000 1.069 398 E CA 1.109 57.733 56.400 0.373 0.000 0.876 398 E CB 0.110 30.044 29.700 0.390 0.000 0.843 398 E HN 0.086 nan 8.360 nan 0.000 0.530 399 T N -0.087 114.640 114.554 0.287 0.000 2.983 399 T HA 0.064 4.414 4.350 0.000 0.000 0.250 399 T C 1.894 176.658 174.700 0.105 0.000 1.037 399 T CA 0.782 63.023 62.100 0.236 0.000 1.142 399 T CB 0.128 69.115 68.868 0.199 0.000 0.876 399 T HN 0.197 nan 8.240 nan 0.000 0.455 400 A N 0.745 123.573 122.820 0.013 0.000 2.072 400 A HA 0.277 4.597 4.320 0.000 0.000 0.216 400 A C 1.285 178.811 177.584 -0.097 0.000 1.156 400 A CA 0.485 52.471 52.037 -0.084 0.000 0.701 400 A CB 0.020 18.901 19.000 -0.199 0.000 0.816 400 A HN 0.312 nan 8.150 nan 0.000 0.458 401 R N -0.675 119.783 120.500 -0.069 0.000 2.604 401 R HA 0.266 4.606 4.340 0.000 0.000 0.281 401 R C -1.150 175.253 176.300 0.172 0.000 1.020 401 R CA -0.697 55.416 56.100 0.021 0.000 0.899 401 R CB 0.808 31.067 30.300 -0.069 0.000 1.205 401 R HN 0.476 nan 8.270 nan 0.000 0.450 402 H N 2.240 121.378 119.070 0.114 0.000 2.764 402 H HA 0.158 4.714 4.556 0.000 0.000 0.341 402 H C -0.859 174.557 175.328 0.148 0.000 1.072 402 H CA 1.050 57.178 56.048 0.133 0.000 1.444 402 H CB 0.987 30.809 29.762 0.099 0.000 1.458 402 H HN 0.764 nan 8.280 nan 0.000 0.572 403 T N 2.212 116.699 114.554 -0.113 0.000 2.901 403 T HA 0.290 4.640 4.350 0.000 0.000 0.293 403 T C -1.992 172.667 174.700 -0.069 0.000 1.084 403 T CA -1.494 60.613 62.100 0.011 0.000 1.008 403 T CB 2.324 71.210 68.868 0.031 0.000 1.170 403 T HN 0.395 nan 8.240 nan 0.000 0.509 404 P HA 0.191 nan 4.420 nan 0.000 0.221 404 P C -0.045 177.135 177.300 -0.199 0.000 1.155 404 P CA 0.225 63.253 63.100 -0.121 0.000 0.812 404 P CB 0.305 31.872 31.700 -0.223 0.000 0.801 405 V N 3.069 122.877 119.914 -0.177 0.000 2.443 405 V HA 0.229 4.349 4.120 0.000 0.000 0.293 405 V C -0.283 175.713 176.094 -0.164 0.000 1.021 405 V CA -0.871 61.322 62.300 -0.178 0.000 0.848 405 V CB 1.516 33.237 31.823 -0.171 0.000 0.998 405 V HN 0.204 nan 8.190 nan 0.000 0.424 406 N N 2.991 121.556 118.700 -0.226 0.000 2.511 406 N HA 0.125 4.865 4.740 0.000 0.000 0.249 406 N C 1.007 176.303 175.510 -0.357 0.000 0.971 406 N CA -0.070 52.826 53.050 -0.257 0.000 0.938 406 N CB 1.903 40.203 38.487 -0.311 0.000 1.131 406 N HN 0.578 nan 8.380 nan 0.000 0.505 407 S N 2.408 118.008 115.700 -0.166 0.000 2.440 407 S HA -0.172 4.298 4.470 0.000 0.000 0.238 407 S C 1.595 176.161 174.600 -0.058 0.000 1.010 407 S CA 0.289 58.431 58.200 -0.097 0.000 0.972 407 S CB -0.736 62.455 63.200 -0.015 0.000 0.774 407 S HN 0.861 nan 8.310 nan 0.000 0.501 408 W N 1.230 122.443 121.300 -0.146 0.000 2.358 408 W HA -0.049 4.611 4.660 0.000 0.000 0.303 408 W C 1.699 178.144 176.519 -0.125 0.000 1.208 408 W CA 0.494 57.730 57.345 -0.183 0.000 1.274 408 W CB -1.084 27.957 29.460 -0.698 0.000 1.138 408 W HN 0.358 nan 8.180 nan 0.000 0.515 409 L N 2.913 123.565 121.223 -0.950 0.000 2.027 409 L HA 0.114 4.454 4.340 0.000 0.000 0.206 409 L C 2.711 179.412 176.870 -0.281 0.000 1.074 409 L CA 2.894 57.241 54.840 -0.821 0.000 0.745 409 L CB -1.422 39.895 42.059 -1.238 0.000 0.898 409 L HN 0.070 nan 8.230 nan 0.000 0.433 410 G N -0.824 107.819 108.800 -0.262 0.000 2.432 410 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 410 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 410 G C 1.490 176.401 174.900 0.019 0.000 1.135 410 G CA 0.719 45.747 45.100 -0.120 0.000 0.767 410 G HN 0.439 nan 8.290 nan 0.000 0.550 411 N N 0.379 119.143 118.700 0.107 0.000 2.270 411 N HA 0.030 4.770 4.740 0.000 0.000 0.181 411 N C 2.198 177.844 175.510 0.226 0.000 1.016 411 N CA 0.452 53.679 53.050 0.294 0.000 0.870 411 N CB -0.043 38.687 38.487 0.405 0.000 0.979 411 N HN 0.316 nan 8.380 nan 0.000 0.431 412 I N 0.886 121.559 120.570 0.172 0.000 2.315 412 I HA -0.182 3.988 4.170 0.000 0.000 0.248 412 I C 1.951 178.125 176.117 0.096 0.000 1.117 412 I CA 0.758 62.146 61.300 0.147 0.000 1.404 412 I CB 0.003 38.162 38.000 0.265 0.000 1.071 412 I HN 0.052 nan 8.210 nan 0.000 0.419 413 I N -0.350 120.282 120.570 0.104 0.000 2.193 413 I HA -0.252 3.918 4.170 0.000 0.000 0.240 413 I C 2.435 178.648 176.117 0.161 0.000 1.084 413 I CA 1.016 62.408 61.300 0.153 0.000 1.365 413 I CB -0.265 37.824 38.000 0.148 0.000 1.064 413 I HN 0.184 nan 8.210 nan 0.000 0.410 414 M N -0.323 119.292 119.600 0.026 0.000 2.175 414 M HA -0.131 4.349 4.480 0.000 0.000 0.264 414 M C 1.147 177.197 176.300 -0.417 0.000 1.063 414 M CA 1.762 56.953 55.300 -0.182 0.000 1.119 414 M CB -0.842 31.569 32.600 -0.315 0.000 1.377 414 M HN 0.215 nan 8.290 nan 0.000 0.415 415 Y N -0.921 119.381 120.300 0.004 0.000 2.734 415 Y HA 0.443 4.993 4.550 0.000 0.000 0.278 415 Y C 1.716 177.382 175.900 -0.389 0.000 1.108 415 Y CA -0.275 57.725 58.100 -0.167 0.000 1.211 415 Y CB -0.443 37.890 38.460 -0.213 0.000 1.182 415 Y HN 0.153 nan 8.280 nan 0.000 0.547 416 A N 1.144 123.760 122.820 -0.341 0.000 1.892 416 A HA -0.170 4.150 4.320 0.000 0.000 0.218 416 A C -0.392 176.909 177.584 -0.471 0.000 1.188 416 A CA 1.634 53.421 52.037 -0.416 0.000 0.631 416 A CB -1.488 17.240 19.000 -0.454 0.000 0.822 416 A HN 0.288 nan 8.150 nan 0.000 0.447 417 P HA -0.013 nan 4.420 nan 0.000 0.228 417 P C 0.679 177.785 177.300 -0.323 0.000 1.151 417 P CA 1.314 64.176 63.100 -0.397 0.000 0.770 417 P CB -0.539 30.980 31.700 -0.302 0.000 0.786 418 T N -2.281 112.095 114.554 -0.297 0.000 2.898 418 T HA 0.119 4.469 4.350 0.000 0.000 0.301 418 T C 1.144 175.470 174.700 -0.624 0.000 1.049 418 T CA -0.687 61.202 62.100 -0.352 0.000 1.095 418 T CB 0.602 69.085 68.868 -0.641 0.000 0.976 418 T HN -0.108 nan 8.240 nan 0.000 0.539 419 L N 2.182 122.962 121.223 -0.737 0.000 2.083 419 L HA 0.067 4.407 4.340 0.000 0.000 0.209 419 L C 2.253 178.762 176.870 -0.603 0.000 1.083 419 L CA 1.341 55.606 54.840 -0.957 0.000 0.752 419 L CB -1.164 40.104 42.059 -1.319 0.000 0.899 419 L HN 0.907 nan 8.230 nan 0.000 0.433 420 W N -0.659 120.421 121.300 -0.367 0.000 2.476 420 W HA 0.229 4.889 4.660 0.000 0.000 0.281 420 W C 1.940 178.296 176.519 -0.271 0.000 1.230 420 W CA 0.599 57.757 57.345 -0.312 0.000 1.287 420 W CB -1.182 28.135 29.460 -0.237 0.000 1.108 420 W HN 0.333 nan 8.180 nan 0.000 0.567 421 A N 1.667 124.002 122.820 -0.808 0.000 1.970 421 A HA -0.036 4.284 4.320 0.000 0.000 0.216 421 A C 2.257 179.640 177.584 -0.334 0.000 1.170 421 A CA 1.078 52.796 52.037 -0.532 0.000 0.645 421 A CB -0.554 17.983 19.000 -0.772 0.000 0.816 421 A HN 0.251 nan 8.150 nan 0.000 0.447 422 R N -0.994 119.212 120.500 -0.489 0.000 2.055 422 R HA 0.110 4.450 4.340 0.000 0.000 0.226 422 R C 2.267 178.232 176.300 -0.558 0.000 1.135 422 R CA 1.520 57.307 56.100 -0.522 0.000 0.959 422 R CB -0.353 29.500 30.300 -0.746 0.000 0.854 422 R HN 0.461 nan 8.270 nan 0.000 0.431 423 M N 0.110 119.251 119.600 -0.765 0.000 2.132 423 M HA -0.084 4.396 4.480 0.000 0.000 0.263 423 M C 2.095 178.297 176.300 -0.164 0.000 1.065 423 M CA 1.647 56.598 55.300 -0.581 0.000 1.122 423 M CB -0.044 32.234 32.600 -0.536 0.000 1.365 423 M HN 0.151 nan 8.290 nan 0.000 0.411 424 I N -1.039 119.292 120.570 -0.399 0.000 2.726 424 I HA -0.134 4.036 4.170 0.000 0.000 0.243 424 I C 2.080 177.979 176.117 -0.364 0.000 1.082 424 I CA 0.303 61.135 61.300 -0.780 0.000 1.447 424 I CB -0.375 37.119 38.000 -0.843 0.000 1.250 424 I HN 0.128 nan 8.210 nan 0.000 0.453 425 L N 0.711 121.891 121.223 -0.071 0.000 1.970 425 L HA -0.181 4.159 4.340 0.000 0.000 0.212 425 L C 2.635 179.730 176.870 0.375 0.000 1.071 425 L CA 2.127 57.101 54.840 0.222 0.000 0.751 425 L CB -0.812 41.450 42.059 0.338 0.000 0.889 425 L HN 0.192 nan 8.230 nan 0.000 0.432 426 M N -1.762 118.037 119.600 0.332 0.000 2.106 426 M HA -0.245 4.235 4.480 0.000 0.000 0.259 426 M C 2.145 178.886 176.300 0.736 0.000 1.068 426 M CA 2.168 57.777 55.300 0.514 0.000 1.100 426 M CB -0.909 31.793 32.600 0.170 0.000 1.351 426 M HN 0.280 nan 8.290 nan 0.000 0.404 427 T N -0.996 113.958 114.554 0.666 0.000 2.674 427 T HA -0.197 4.153 4.350 0.000 0.000 0.265 427 T C 1.781 176.769 174.700 0.481 0.000 1.039 427 T CA 1.416 63.954 62.100 0.729 0.000 1.150 427 T CB -0.541 68.799 68.868 0.786 0.000 0.864 427 T HN 0.450 nan 8.240 nan 0.000 0.427 428 H N 0.158 119.373 119.070 0.241 0.000 2.290 428 H HA -0.065 4.491 4.556 0.000 0.000 0.298 428 H C 2.092 177.277 175.328 -0.238 0.000 1.087 428 H CA 1.760 57.810 56.048 0.004 0.000 1.291 428 H CB -0.505 29.086 29.762 -0.285 0.000 1.369 428 H HN 0.418 nan 8.280 nan 0.000 0.492 429 F N -0.526 119.433 119.950 0.015 0.000 2.206 429 F HA -0.096 4.431 4.527 0.000 0.000 0.298 429 F C 2.554 178.212 175.800 -0.237 0.000 1.090 429 F CA 0.508 58.290 58.000 -0.364 0.000 1.323 429 F CB -0.479 37.887 39.000 -1.056 0.000 1.028 429 F HN 0.074 nan 8.300 nan 0.000 0.492 430 F N -0.330 119.711 119.950 0.152 0.000 2.234 430 F HA -0.212 4.315 4.527 0.000 0.000 0.299 430 F C 2.725 178.554 175.800 0.047 0.000 1.087 430 F CA 1.481 59.581 58.000 0.166 0.000 1.340 430 F CB -0.719 38.460 39.000 0.297 0.000 1.031 430 F HN -0.083 nan 8.300 nan 0.000 0.500 431 S N 0.489 116.284 115.700 0.158 0.000 2.353 431 S HA -0.182 4.288 4.470 0.000 0.000 0.222 431 S C 2.175 176.745 174.600 -0.050 0.000 1.035 431 S CA 1.577 59.788 58.200 0.017 0.000 1.025 431 S CB -0.402 62.774 63.200 -0.040 0.000 0.902 431 S HN 0.182 nan 8.310 nan 0.000 0.440 432 I N 1.378 121.858 120.570 -0.150 0.000 2.127 432 I HA -0.127 4.043 4.170 0.000 0.000 0.241 432 I C 2.412 178.507 176.117 -0.037 0.000 1.075 432 I CA 1.123 62.342 61.300 -0.136 0.000 1.334 432 I CB -1.689 36.197 38.000 -0.191 0.000 1.040 432 I HN 0.321 nan 8.210 nan 0.000 0.405 433 L N -0.051 121.159 121.223 -0.023 0.000 2.081 433 L HA -0.218 4.122 4.340 0.000 0.000 0.212 433 L C 2.390 179.284 176.870 0.040 0.000 1.080 433 L CA 1.488 56.332 54.840 0.007 0.000 0.754 433 L CB -0.975 41.045 42.059 -0.066 0.000 0.893 433 L HN 0.197 nan 8.230 nan 0.000 0.433 434 L N -1.078 120.180 121.223 0.058 0.000 2.109 434 L HA -0.000 4.340 4.340 0.000 0.000 0.207 434 L C 2.447 179.337 176.870 0.033 0.000 1.086 434 L CA 1.803 56.683 54.840 0.066 0.000 0.760 434 L CB -0.966 41.141 42.059 0.081 0.000 0.910 434 L HN 0.205 nan 8.230 nan 0.000 0.437 435 A N -1.206 121.622 122.820 0.012 0.000 1.968 435 A HA -0.169 4.151 4.320 0.000 0.000 0.217 435 A C 1.920 179.510 177.584 0.010 0.000 1.169 435 A CA 1.331 53.368 52.037 0.000 0.000 0.638 435 A CB -0.332 18.655 19.000 -0.021 0.000 0.812 435 A HN 0.636 nan 8.150 nan 0.000 0.446 436 Q N -0.229 119.583 119.800 0.019 0.000 2.247 436 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 436 Q C -0.843 175.180 176.000 0.039 0.000 0.872 436 Q CA -0.017 55.804 55.803 0.029 0.000 0.951 436 Q CB 0.371 29.133 28.738 0.040 0.000 1.099 436 Q HN 0.570 nan 8.270 nan 0.000 0.501 437 E N 0.852 121.076 120.200 0.039 0.000 2.271 437 E HA -0.220 4.130 4.350 0.000 0.000 0.223 437 E C -0.157 176.476 176.600 0.055 0.000 1.223 437 E CA 0.472 56.899 56.400 0.046 0.000 0.704 437 E CB -1.222 28.501 29.700 0.038 0.000 1.194 437 E HN 0.499 nan 8.360 nan 0.000 0.375 438 Q N -0.476 119.361 119.800 0.063 0.000 2.171 438 Q HA 0.147 4.487 4.340 0.000 0.000 0.218 438 Q C 1.730 177.776 176.000 0.075 0.000 0.822 438 Q CA -0.319 55.528 55.803 0.074 0.000 0.987 438 Q CB 0.377 29.168 28.738 0.089 0.000 1.144 438 Q HN 0.211 nan 8.270 nan 0.000 0.494 439 L N 1.143 122.411 121.223 0.075 0.000 2.081 439 L HA -0.219 4.121 4.340 0.000 0.000 0.212 439 L C 1.720 178.645 176.870 0.092 0.000 1.080 439 L CA 1.956 56.849 54.840 0.087 0.000 0.754 439 L CB -0.273 41.862 42.059 0.127 0.000 0.893 439 L HN 0.176 nan 8.230 nan 0.000 0.433 440 E N -1.114 119.136 120.200 0.083 0.000 2.170 440 E HA -0.070 4.280 4.350 0.000 0.000 0.191 440 E C 0.960 177.606 176.600 0.076 0.000 0.981 440 E CA 0.170 56.617 56.400 0.078 0.000 0.830 440 E CB -0.138 29.602 29.700 0.066 0.000 0.775 440 E HN 0.195 nan 8.360 nan 0.000 0.470 441 K N 1.832 122.279 120.400 0.078 0.000 2.402 441 K HA 0.108 4.428 4.320 0.000 0.000 0.279 441 K C -0.262 176.388 176.600 0.083 0.000 1.082 441 K CA -0.194 56.142 56.287 0.082 0.000 1.080 441 K CB 0.186 32.743 32.500 0.094 0.000 0.899 441 K HN 0.064 nan 8.250 nan 0.000 0.469 442 A N 4.784 127.650 122.820 0.077 0.000 2.429 442 A HA 0.347 4.667 4.320 0.000 0.000 0.242 442 A C -0.222 177.399 177.584 0.060 0.000 1.088 442 A CA -0.097 51.981 52.037 0.068 0.000 0.784 442 A CB 0.329 19.374 19.000 0.074 0.000 1.038 442 A HN 0.778 nan 8.150 nan 0.000 0.501 443 L N -0.258 120.976 121.223 0.019 0.000 2.359 443 L HA 0.432 4.772 4.340 0.000 0.000 0.256 443 L C -1.208 175.631 176.870 -0.053 0.000 1.026 443 L CA -0.964 53.862 54.840 -0.023 0.000 0.828 443 L CB 2.266 44.258 42.059 -0.112 0.000 1.406 443 L HN 0.558 nan 8.230 nan 0.000 0.413 444 D N 0.872 121.231 120.400 -0.068 0.000 2.303 444 D HA 0.546 5.186 4.640 0.000 0.000 0.236 444 D C -0.871 175.328 176.300 -0.167 0.000 1.068 444 D CA 0.025 53.986 54.000 -0.066 0.000 0.830 444 D CB 1.435 42.238 40.800 0.005 0.000 1.109 444 D HN 0.605 nan 8.370 nan 0.000 0.496 445 C N 1.559 120.764 119.300 -0.159 0.000 3.285 445 C HA 0.861 5.321 4.460 0.000 0.000 0.320 445 C C -1.259 173.660 174.990 -0.118 0.000 1.411 445 C CA -0.915 57.988 59.018 -0.192 0.000 1.429 445 C CB 1.419 28.992 27.740 -0.278 0.000 1.812 445 C HN 0.633 nan 8.230 nan 0.000 0.454 446 Q N 0.873 120.610 119.800 -0.105 0.000 2.423 446 Q HA 0.846 5.186 4.340 0.000 0.000 0.278 446 Q C -1.625 174.336 176.000 -0.064 0.000 1.097 446 Q CA -0.761 55.017 55.803 -0.042 0.000 0.809 446 Q CB 2.280 30.996 28.738 -0.036 0.000 1.391 446 Q HN 0.791 nan 8.270 nan 0.000 0.428 447 I N 2.145 122.693 120.570 -0.037 0.000 2.468 447 I HA 0.265 4.435 4.170 0.000 0.000 0.285 447 I C -0.811 175.330 176.117 0.040 0.000 1.039 447 I CA -0.843 60.354 61.300 -0.171 0.000 1.074 447 I CB 0.971 38.596 38.000 -0.625 0.000 1.228 447 I HN 0.824 nan 8.210 nan 0.000 0.436 448 Y N 4.972 125.331 120.300 0.098 0.000 3.689 448 Y HA -0.307 4.243 4.550 0.000 0.000 0.221 448 Y C 1.542 177.436 175.900 -0.010 0.000 1.247 448 Y CA 0.285 58.434 58.100 0.082 0.000 1.671 448 Y CB -1.272 37.245 38.460 0.096 0.000 1.521 448 Y HN 1.035 nan 8.280 nan 0.000 0.632 449 G N -1.407 107.496 108.800 0.172 0.000 2.268 449 G HA2 -0.174 3.786 3.960 0.000 0.000 0.240 449 G HA3 -0.174 3.786 3.960 0.000 0.000 0.240 449 G C 0.162 175.105 174.900 0.072 0.000 1.010 449 G CA -0.066 45.094 45.100 0.101 0.000 0.618 449 G HN 1.391 nan 8.290 nan 0.000 0.516 450 A N -0.453 122.417 122.820 0.083 0.000 2.303 450 A HA 0.678 4.998 4.320 0.000 0.000 0.317 450 A C 0.637 178.065 177.584 -0.259 0.000 1.149 450 A CA 0.405 52.352 52.037 -0.150 0.000 0.822 450 A CB 1.062 19.905 19.000 -0.262 0.000 1.131 450 A HN 1.529 nan 8.150 nan 0.000 0.493 451 C N 1.924 120.996 119.300 -0.381 0.000 2.463 451 C HA 0.774 5.234 4.460 0.000 0.000 0.380 451 C C -1.007 173.592 174.990 -0.651 0.000 1.264 451 C CA -0.251 58.592 59.018 -0.293 0.000 2.161 451 C CB -1.075 26.646 27.740 -0.031 0.000 2.515 451 C HN 0.649 nan 8.230 nan 0.000 0.565 452 Y N 2.258 122.347 120.300 -0.351 0.000 2.534 452 Y HA 0.405 4.955 4.550 0.000 0.000 0.345 452 Y C 0.285 176.031 175.900 -0.256 0.000 1.031 452 Y CA -0.545 57.307 58.100 -0.414 0.000 1.022 452 Y CB 1.819 39.983 38.460 -0.493 0.000 1.292 452 Y HN 0.534 nan 8.280 nan 0.000 0.459 453 S N 3.130 118.809 115.700 -0.035 0.000 2.422 453 S HA 0.635 5.105 4.470 0.000 0.000 0.308 453 S C -0.652 173.989 174.600 0.069 0.000 1.097 453 S CA -0.434 57.789 58.200 0.039 0.000 1.099 453 S CB -0.108 63.145 63.200 0.088 0.000 0.976 453 S HN 0.405 nan 8.310 nan 0.000 0.471 454 I N 2.451 123.047 120.570 0.043 0.000 2.530 454 I HA 0.354 4.524 4.170 0.000 0.000 0.297 454 I C 0.131 176.278 176.117 0.051 0.000 1.011 454 I CA -0.491 60.852 61.300 0.071 0.000 1.107 454 I CB 1.924 39.957 38.000 0.055 0.000 1.285 454 I HN 0.487 nan 8.210 nan 0.000 0.436 455 E N 7.849 128.096 120.200 0.078 0.000 2.035 455 E HA 0.280 4.630 4.350 0.000 0.000 0.271 455 E C -1.777 174.882 176.600 0.099 0.000 0.953 455 E CA -1.965 54.482 56.400 0.079 0.000 0.777 455 E CB 1.173 30.922 29.700 0.081 0.000 1.104 455 E HN 0.280 nan 8.360 nan 0.000 0.408 456 P HA -0.254 nan 4.420 nan 0.000 0.222 456 P C 1.121 178.579 177.300 0.263 0.000 1.154 456 P CA 1.311 64.490 63.100 0.131 0.000 0.874 456 P CB 0.134 31.844 31.700 0.017 0.000 0.787 457 L N -0.928 120.428 121.223 0.222 0.000 2.633 457 L HA -0.064 4.276 4.340 0.000 0.000 0.235 457 L C 1.598 178.577 176.870 0.181 0.000 1.163 457 L CA 0.910 55.900 54.840 0.250 0.000 0.859 457 L CB -0.625 41.541 42.059 0.177 0.000 0.973 457 L HN -0.050 nan 8.230 nan 0.000 0.451 458 D N -1.000 119.496 120.400 0.160 0.000 2.389 458 D HA -0.012 4.628 4.640 0.000 0.000 0.206 458 D C 2.128 178.500 176.300 0.120 0.000 1.055 458 D CA 0.000 54.062 54.000 0.103 0.000 0.856 458 D CB 0.474 41.318 40.800 0.072 0.000 0.957 458 D HN 0.072 nan 8.370 nan 0.000 0.509 459 L N 1.576 122.920 121.223 0.202 0.000 2.054 459 L HA -0.189 4.151 4.340 0.000 0.000 0.220 459 L C -0.568 176.427 176.870 0.209 0.000 1.081 459 L CA 2.236 57.217 54.840 0.234 0.000 0.780 459 L CB -2.134 40.143 42.059 0.364 0.000 0.893 459 L HN 0.060 nan 8.230 nan 0.000 0.438 460 P HA -0.200 nan 4.420 nan 0.000 0.213 460 P C 1.698 179.069 177.300 0.118 0.000 1.170 460 P CA 1.385 64.545 63.100 0.100 0.000 0.902 460 P CB 0.015 31.623 31.700 -0.153 0.000 0.789 461 Q N -0.709 119.098 119.800 0.010 0.000 2.030 461 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 461 Q C 2.241 178.241 176.000 -0.000 0.000 0.986 461 Q CA 1.475 57.268 55.803 -0.016 0.000 0.843 461 Q CB -1.205 27.502 28.738 -0.052 0.000 0.904 461 Q HN 0.244 nan 8.270 nan 0.000 0.420 462 I N 0.049 120.615 120.570 -0.008 0.000 2.151 462 I HA -0.313 3.857 4.170 0.000 0.000 0.243 462 I C 2.091 178.220 176.117 0.020 0.000 1.080 462 I CA 1.336 62.599 61.300 -0.062 0.000 1.339 462 I CB -0.338 37.648 38.000 -0.024 0.000 1.039 462 I HN 0.207 nan 8.210 nan 0.000 0.409 463 I N 0.237 120.893 120.570 0.142 0.000 2.286 463 I HA -0.287 3.883 4.170 0.000 0.000 0.248 463 I C 2.632 178.793 176.117 0.073 0.000 1.115 463 I CA 1.363 62.770 61.300 0.179 0.000 1.392 463 I CB -0.351 37.758 38.000 0.182 0.000 1.065 463 I HN 0.303 nan 8.210 nan 0.000 0.418 464 E N 0.787 121.069 120.200 0.136 0.000 2.106 464 E HA -0.211 4.139 4.350 0.000 0.000 0.192 464 E C 2.324 178.927 176.600 0.004 0.000 0.984 464 E CA 0.782 57.243 56.400 0.101 0.000 0.806 464 E CB 0.134 29.956 29.700 0.203 0.000 0.750 464 E HN 0.239 nan 8.360 nan 0.000 0.458 465 R N 0.135 120.616 120.500 -0.033 0.000 2.148 465 R HA 0.006 4.346 4.340 0.000 0.000 0.223 465 R C 2.194 178.410 176.300 -0.140 0.000 1.088 465 R CA 0.543 56.588 56.100 -0.091 0.000 0.985 465 R CB -0.033 30.183 30.300 -0.139 0.000 0.880 465 R HN 0.317 nan 8.270 nan 0.000 0.451 466 L N -1.310 119.805 121.223 -0.179 0.000 2.408 466 L HA 0.038 4.378 4.340 0.000 0.000 0.215 466 L C 1.254 177.751 176.870 -0.620 0.000 1.081 466 L CA 0.619 55.230 54.840 -0.382 0.000 0.840 466 L CB 0.000 41.808 42.059 -0.418 0.000 1.002 466 L HN 0.212 nan 8.230 nan 0.000 0.468 467 H N -0.881 118.110 119.070 -0.131 0.000 3.360 467 H HA 0.295 4.851 4.556 0.000 0.000 0.262 467 H C 0.744 175.980 175.328 -0.154 0.000 1.149 467 H CA 0.712 56.666 56.048 -0.155 0.000 1.181 467 H CB 1.240 30.879 29.762 -0.205 0.000 1.564 467 H HN 0.224 nan 8.280 nan 0.000 0.565 468 G N 1.523 110.298 108.800 -0.041 0.000 2.731 468 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 468 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 468 G C 0.527 175.385 174.900 -0.070 0.000 1.395 468 G CA -0.133 44.947 45.100 -0.033 0.000 0.870 468 G HN 0.157 nan 8.290 nan 0.000 0.591 469 L N 1.765 123.004 121.223 0.027 0.000 2.197 469 L HA -0.125 4.215 4.340 0.000 0.000 0.215 469 L C 3.162 180.053 176.870 0.035 0.000 1.095 469 L CA 3.282 58.200 54.840 0.129 0.000 0.764 469 L CB -0.655 41.516 42.059 0.186 0.000 0.897 469 L HN 1.269 nan 8.230 nan 0.000 0.436 470 S N -1.652 114.022 115.700 -0.043 0.000 2.474 470 S HA -0.080 4.390 4.470 0.000 0.000 0.235 470 S C 2.027 176.522 174.600 -0.175 0.000 0.997 470 S CA 0.600 58.758 58.200 -0.070 0.000 0.949 470 S CB -0.683 62.470 63.200 -0.079 0.000 0.766 470 S HN 0.393 nan 8.310 nan 0.000 0.517 471 A N 0.535 123.153 122.820 -0.336 0.000 2.178 471 A HA 0.215 4.535 4.320 0.000 0.000 0.218 471 A C 1.379 178.676 177.584 -0.479 0.000 1.157 471 A CA 0.647 52.393 52.037 -0.485 0.000 0.689 471 A CB -0.881 17.738 19.000 -0.634 0.000 0.787 471 A HN 0.665 nan 8.150 nan 0.000 0.465 472 F N -1.435 118.515 119.950 0.000 0.000 2.678 472 F HA 0.165 4.692 4.527 0.000 0.000 0.305 472 F C 1.487 177.312 175.800 0.042 0.000 1.090 472 F CA 0.248 58.270 58.000 0.036 0.000 1.272 472 F CB 0.736 39.784 39.000 0.080 0.000 1.060 472 F HN 0.095 nan 8.300 nan 0.000 0.576 473 S N -0.225 115.543 115.700 0.114 0.000 2.733 473 S HA 0.286 4.756 4.470 0.000 0.000 0.247 473 S C 0.417 175.046 174.600 0.048 0.000 1.043 473 S CA -0.339 57.930 58.200 0.114 0.000 1.066 473 S CB 0.343 63.608 63.200 0.108 0.000 1.045 473 S HN 0.020 nan 8.310 nan 0.000 0.586 474 L N 3.173 124.317 121.223 -0.131 0.000 2.525 474 L HA 0.115 4.455 4.340 0.000 0.000 0.278 474 L C 1.219 177.943 176.870 -0.242 0.000 1.218 474 L CA 0.612 55.218 54.840 -0.391 0.000 0.878 474 L CB 0.017 41.684 42.059 -0.654 0.000 1.127 474 L HN 0.535 nan 8.230 nan 0.000 0.492 475 H N -2.260 116.669 119.070 -0.234 0.000 3.876 475 H HA 0.202 4.758 4.556 0.000 0.000 0.262 475 H C 0.122 175.444 175.328 -0.010 0.000 1.158 475 H CA -0.291 55.735 56.048 -0.036 0.000 1.170 475 H CB 0.340 30.113 29.762 0.020 0.000 1.528 475 H HN 0.363 nan 8.280 nan 0.000 0.689 476 S N 1.680 117.249 115.700 -0.218 0.000 2.080 476 S HA 0.267 4.737 4.470 0.000 0.000 0.162 476 S C -1.142 173.441 174.600 -0.029 0.000 1.618 476 S CA -0.674 57.550 58.200 0.041 0.000 1.200 476 S CB -0.558 62.705 63.200 0.105 0.000 1.135 476 S HN 0.252 nan 8.310 nan 0.000 0.455 477 Y N 1.757 122.061 120.300 0.006 0.000 2.480 477 Y HA 0.137 4.687 4.550 0.000 0.000 0.338 477 Y C 1.442 177.378 175.900 0.059 0.000 1.220 477 Y CA -0.168 57.943 58.100 0.017 0.000 1.430 477 Y CB 0.266 38.728 38.460 0.005 0.000 1.311 477 Y HN 0.318 nan 8.280 nan 0.000 0.575 478 S N 4.297 120.125 115.700 0.214 0.000 2.559 478 S HA -0.031 4.439 4.470 0.000 0.000 0.282 478 S C -1.641 173.040 174.600 0.134 0.000 1.336 478 S CA -0.860 57.422 58.200 0.138 0.000 1.037 478 S CB 0.433 63.697 63.200 0.106 0.000 0.853 478 S HN 0.528 nan 8.310 nan 0.000 0.523 479 P HA 0.019 nan 4.420 nan 0.000 0.219 479 P C 1.641 178.980 177.300 0.065 0.000 1.150 479 P CA 0.889 64.035 63.100 0.077 0.000 0.814 479 P CB -0.165 31.571 31.700 0.059 0.000 0.787 480 G N 0.066 108.901 108.800 0.059 0.000 2.402 480 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 480 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 480 G C 1.672 176.602 174.900 0.051 0.000 1.162 480 G CA 0.683 45.809 45.100 0.044 0.000 0.777 480 G HN 0.218 nan 8.290 nan 0.000 0.539 481 E N 0.777 121.028 120.200 0.085 0.000 2.047 481 E HA -0.041 4.309 4.350 0.000 0.000 0.191 481 E C 2.476 179.124 176.600 0.081 0.000 0.987 481 E CA 0.739 57.205 56.400 0.109 0.000 0.799 481 E CB -0.421 29.408 29.700 0.215 0.000 0.752 481 E HN 0.486 nan 8.360 nan 0.000 0.449 482 I N 0.664 121.284 120.570 0.083 0.000 2.208 482 I HA -0.322 3.848 4.170 0.000 0.000 0.245 482 I C 1.956 178.093 176.117 0.034 0.000 1.097 482 I CA 1.572 62.901 61.300 0.048 0.000 1.363 482 I CB -0.459 37.579 38.000 0.064 0.000 1.051 482 I HN 0.210 nan 8.210 nan 0.000 0.413 483 N N 0.205 118.926 118.700 0.036 0.000 2.120 483 N HA -0.172 4.568 4.740 0.000 0.000 0.188 483 N C 2.043 177.558 175.510 0.008 0.000 1.024 483 N CA 0.623 53.688 53.050 0.024 0.000 0.852 483 N CB -0.135 38.367 38.487 0.025 0.000 1.003 483 N HN 0.237 nan 8.380 nan 0.000 0.424 484 R N 1.142 121.643 120.500 0.002 0.000 2.096 484 R HA -0.132 4.208 4.340 0.000 0.000 0.240 484 R C 2.083 178.351 176.300 -0.054 0.000 1.139 484 R CA 1.335 57.419 56.100 -0.027 0.000 0.952 484 R CB -0.561 29.720 30.300 -0.031 0.000 0.854 484 R HN 0.127 nan 8.270 nan 0.000 0.436 485 V N 0.664 120.553 119.914 -0.041 0.000 2.307 485 V HA -0.236 3.884 4.120 0.000 0.000 0.245 485 V C 2.530 178.606 176.094 -0.030 0.000 1.045 485 V CA 1.905 64.169 62.300 -0.059 0.000 1.024 485 V CB -0.853 30.969 31.823 -0.002 0.000 0.651 485 V HN 0.453 nan 8.190 nan 0.000 0.449 486 A N -0.197 122.624 122.820 0.001 0.000 1.851 486 A HA -0.276 4.044 4.320 0.000 0.000 0.216 486 A C 2.588 180.181 177.584 0.014 0.000 1.195 486 A CA 2.510 54.561 52.037 0.023 0.000 0.622 486 A CB -1.155 17.866 19.000 0.034 0.000 0.831 486 A HN 0.519 nan 8.150 nan 0.000 0.444 487 S N -0.977 114.727 115.700 0.006 0.000 2.378 487 S HA -0.305 4.165 4.470 0.000 0.000 0.229 487 S C 2.108 176.706 174.600 -0.004 0.000 1.052 487 S CA 2.100 60.303 58.200 0.005 0.000 1.084 487 S CB -1.272 61.927 63.200 -0.002 0.000 0.950 487 S HN 0.837 nan 8.310 nan 0.000 0.440 488 C N 1.284 120.565 119.300 -0.032 0.000 2.413 488 C HA -0.012 4.448 4.460 0.000 0.000 0.276 488 C C 2.607 177.577 174.990 -0.032 0.000 1.248 488 C CA 1.191 60.178 59.018 -0.052 0.000 1.742 488 C CB -1.830 25.838 27.740 -0.119 0.000 2.017 488 C HN 0.728 nan 8.230 nan 0.000 0.481 489 L N 0.534 121.748 121.223 -0.016 0.000 2.042 489 L HA -0.142 4.198 4.340 0.000 0.000 0.210 489 L C 3.018 179.890 176.870 0.002 0.000 1.076 489 L CA 1.475 56.322 54.840 0.011 0.000 0.749 489 L CB -0.809 41.288 42.059 0.064 0.000 0.893 489 L HN 0.330 nan 8.230 nan 0.000 0.432 490 R N 0.481 120.993 120.500 0.020 0.000 2.082 490 R HA -0.173 4.167 4.340 0.000 0.000 0.234 490 R C 2.064 178.395 176.300 0.050 0.000 1.136 490 R CA 1.228 57.350 56.100 0.036 0.000 0.935 490 R CB -0.968 29.363 30.300 0.052 0.000 0.842 490 R HN 0.315 nan 8.270 nan 0.000 0.430 491 K N 0.812 121.248 120.400 0.060 0.000 2.030 491 K HA -0.170 4.150 4.320 0.000 0.000 0.222 491 K C 2.045 178.727 176.600 0.136 0.000 1.056 491 K CA 1.875 58.225 56.287 0.105 0.000 0.957 491 K CB -0.299 32.234 32.500 0.056 0.000 0.727 491 K HN 0.139 nan 8.250 nan 0.000 0.452 492 L N -0.515 120.712 121.223 0.008 0.000 2.465 492 L HA 0.006 4.346 4.340 0.000 0.000 0.224 492 L C 1.136 177.783 176.870 -0.371 0.000 1.145 492 L CA 0.669 55.475 54.840 -0.057 0.000 0.834 492 L CB -0.310 41.731 42.059 -0.030 0.000 0.944 492 L HN 0.702 nan 8.230 nan 0.000 0.451 493 G N 0.803 109.286 108.800 -0.527 0.000 2.212 493 G HA2 -0.219 3.741 3.960 0.000 0.000 0.255 493 G HA3 -0.219 3.741 3.960 0.000 0.000 0.255 493 G C -0.104 174.674 174.900 -0.203 0.000 1.062 493 G CA 0.005 44.721 45.100 -0.641 0.000 0.815 493 G HN 0.109 nan 8.290 nan 0.000 0.497 494 V N 1.745 121.622 119.914 -0.061 0.000 2.439 494 V HA 0.493 4.613 4.120 0.000 0.000 0.282 494 V C -1.035 175.164 176.094 0.174 0.000 1.039 494 V CA -1.724 60.637 62.300 0.102 0.000 0.913 494 V CB 1.529 33.435 31.823 0.138 0.000 0.983 494 V HN 0.295 nan 8.190 nan 0.000 0.460 495 P HA 0.055 nan 4.420 nan 0.000 0.264 495 P C -2.627 174.798 177.300 0.208 0.000 1.173 495 P CA -0.664 62.470 63.100 0.056 0.000 0.761 495 P CB -0.341 31.213 31.700 -0.243 0.000 0.794 496 P HA 0.074 nan 4.420 nan 0.000 0.271 496 P C 1.300 178.783 177.300 0.306 0.000 1.233 496 P CA -0.082 63.127 63.100 0.181 0.000 0.789 496 P CB 0.348 32.108 31.700 0.101 0.000 0.951 497 L N 0.312 121.728 121.223 0.321 0.000 2.079 497 L HA -0.213 4.127 4.340 0.000 0.000 0.210 497 L C 2.751 179.809 176.870 0.314 0.000 1.081 497 L CA 1.566 56.636 54.840 0.383 0.000 0.752 497 L CB -0.790 41.396 42.059 0.211 0.000 0.896 497 L HN 0.491 nan 8.230 nan 0.000 0.433 498 R N 0.547 121.170 120.500 0.204 0.000 2.117 498 R HA -0.166 4.174 4.340 0.000 0.000 0.243 498 R C 1.884 178.313 176.300 0.216 0.000 1.143 498 R CA 2.143 58.352 56.100 0.182 0.000 0.968 498 R CB -1.175 29.214 30.300 0.149 0.000 0.863 498 R HN 0.282 nan 8.270 nan 0.000 0.444 499 V N 0.170 120.145 119.914 0.102 0.000 2.358 499 V HA -0.186 3.934 4.120 0.000 0.000 0.246 499 V C 2.107 178.152 176.094 -0.082 0.000 1.047 499 V CA 1.907 64.179 62.300 -0.047 0.000 1.035 499 V CB -0.766 30.879 31.823 -0.298 0.000 0.658 499 V HN 0.355 nan 8.190 nan 0.000 0.452 500 W N 0.178 121.592 121.300 0.190 0.000 2.402 500 W HA -0.059 4.601 4.660 0.000 0.000 0.286 500 W C 2.719 179.419 176.519 0.302 0.000 1.221 500 W CA 0.774 58.264 57.345 0.242 0.000 1.257 500 W CB -0.296 29.309 29.460 0.240 0.000 1.120 500 W HN 0.054 nan 8.180 nan 0.000 0.551 501 R N -0.540 120.203 120.500 0.405 0.000 2.073 501 R HA -0.159 4.181 4.340 0.000 0.000 0.234 501 R C 1.920 178.188 176.300 -0.053 0.000 1.134 501 R CA 1.582 57.794 56.100 0.187 0.000 0.952 501 R CB -0.983 29.326 30.300 0.016 0.000 0.850 501 R HN 0.369 nan 8.270 nan 0.000 0.433 502 H N 0.314 119.413 119.070 0.049 0.000 2.299 502 H HA -0.027 4.529 4.556 0.000 0.000 0.302 502 H C 2.270 177.579 175.328 -0.032 0.000 1.078 502 H CA 1.291 57.327 56.048 -0.019 0.000 1.323 502 H CB -0.106 29.633 29.762 -0.038 0.000 1.381 502 H HN 0.157 nan 8.280 nan 0.000 0.498 503 R N 0.499 121.067 120.500 0.113 0.000 2.117 503 R HA -0.121 4.219 4.340 0.000 0.000 0.243 503 R C 2.518 178.851 176.300 0.056 0.000 1.143 503 R CA 1.149 57.284 56.100 0.059 0.000 0.968 503 R CB -0.217 30.116 30.300 0.054 0.000 0.863 503 R HN 0.246 nan 8.270 nan 0.000 0.444 504 A N 0.949 123.836 122.820 0.112 0.000 1.930 504 A HA -0.145 4.175 4.320 0.000 0.000 0.217 504 A C 2.047 179.486 177.584 -0.240 0.000 1.175 504 A CA 1.086 53.129 52.037 0.011 0.000 0.627 504 A CB -0.291 18.763 19.000 0.089 0.000 0.815 504 A HN 0.220 nan 8.150 nan 0.000 0.443 505 R N -0.497 119.885 120.500 -0.197 0.000 2.081 505 R HA -0.106 4.234 4.340 0.000 0.000 0.235 505 R C 2.663 178.856 176.300 -0.179 0.000 1.131 505 R CA 1.507 57.483 56.100 -0.206 0.000 0.960 505 R CB -0.365 29.846 30.300 -0.149 0.000 0.856 505 R HN 0.600 nan 8.270 nan 0.000 0.436 506 S N 0.327 115.950 115.700 -0.128 0.000 2.355 506 S HA -0.097 4.373 4.470 0.000 0.000 0.222 506 S C 2.076 176.577 174.600 -0.166 0.000 1.031 506 S CA 1.253 59.385 58.200 -0.114 0.000 0.993 506 S CB -0.170 62.987 63.200 -0.071 0.000 0.859 506 S HN 0.106 nan 8.310 nan 0.000 0.453 507 V N 2.437 122.215 119.914 -0.226 0.000 2.287 507 V HA -0.151 3.969 4.120 0.000 0.000 0.248 507 V C 2.831 178.656 176.094 -0.448 0.000 1.053 507 V CA 2.280 64.391 62.300 -0.314 0.000 1.027 507 V CB -0.855 30.723 31.823 -0.408 0.000 0.646 507 V HN 0.510 nan 8.190 nan 0.000 0.447 508 R N -0.117 120.027 120.500 -0.594 0.000 2.091 508 R HA -0.205 4.135 4.340 0.000 0.000 0.238 508 R C 2.316 178.469 176.300 -0.246 0.000 1.136 508 R CA 1.773 57.582 56.100 -0.484 0.000 0.959 508 R CB -0.448 29.630 30.300 -0.370 0.000 0.856 508 R HN 0.516 nan 8.270 nan 0.000 0.437 509 A N 1.344 124.048 122.820 -0.194 0.000 1.858 509 A HA -0.191 4.129 4.320 0.000 0.000 0.216 509 A C 2.167 179.693 177.584 -0.096 0.000 1.190 509 A CA 1.584 53.549 52.037 -0.121 0.000 0.617 509 A CB -0.504 18.436 19.000 -0.099 0.000 0.827 509 A HN 0.382 nan 8.150 nan 0.000 0.443 510 R N -0.426 120.015 120.500 -0.099 0.000 2.083 510 R HA -0.099 4.241 4.340 0.000 0.000 0.237 510 R C 2.126 178.398 176.300 -0.046 0.000 1.137 510 R CA 1.522 57.585 56.100 -0.061 0.000 0.951 510 R CB -0.776 29.493 30.300 -0.052 0.000 0.851 510 R HN 0.492 nan 8.270 nan 0.000 0.434 511 L N 0.944 122.124 121.223 -0.071 0.000 2.012 511 L HA -0.218 4.122 4.340 0.000 0.000 0.210 511 L C 2.542 179.402 176.870 -0.018 0.000 1.073 511 L CA 1.329 56.151 54.840 -0.030 0.000 0.748 511 L CB -0.508 41.507 42.059 -0.073 0.000 0.891 511 L HN 0.204 nan 8.230 nan 0.000 0.431 512 L N -0.445 120.753 121.223 -0.042 0.000 2.079 512 L HA -0.209 4.131 4.340 0.000 0.000 0.210 512 L C 2.794 179.656 176.870 -0.013 0.000 1.081 512 L CA 1.542 56.367 54.840 -0.024 0.000 0.752 512 L CB -0.630 41.406 42.059 -0.039 0.000 0.896 512 L HN 0.425 nan 8.230 nan 0.000 0.433 513 S N -0.986 114.704 115.700 -0.017 0.000 2.447 513 S HA -0.196 4.274 4.470 0.000 0.000 0.233 513 S C 1.679 176.281 174.600 0.003 0.000 1.006 513 S CA 0.700 58.895 58.200 -0.009 0.000 0.957 513 S CB -0.287 62.905 63.200 -0.013 0.000 0.773 513 S HN 0.536 nan 8.310 nan 0.000 0.507 514 Q N 1.248 121.055 119.800 0.012 0.000 2.451 514 Q HA 0.297 4.637 4.340 0.000 0.000 0.206 514 Q C 1.304 177.319 176.000 0.026 0.000 0.947 514 Q CA 0.125 55.942 55.803 0.023 0.000 0.937 514 Q CB -0.285 28.476 28.738 0.038 0.000 1.025 514 Q HN 0.709 nan 8.270 nan 0.000 0.511 515 G N 0.761 109.574 108.800 0.021 0.000 2.791 515 G HA2 -0.201 3.759 3.960 0.000 0.000 0.256 515 G HA3 -0.201 3.759 3.960 0.000 0.000 0.256 515 G C 0.508 175.426 174.900 0.029 0.000 1.380 515 G CA -0.086 45.027 45.100 0.022 0.000 0.904 515 G HN 0.664 nan 8.290 nan 0.000 0.563 516 G N -0.720 108.095 108.800 0.026 0.000 2.574 516 G HA2 -0.221 3.739 3.960 0.000 0.000 0.295 516 G HA3 -0.221 3.739 3.960 0.000 0.000 0.295 516 G C 1.373 176.293 174.900 0.032 0.000 1.300 516 G CA 1.429 46.545 45.100 0.026 0.000 0.944 516 G HN 1.441 nan 8.290 nan 0.000 0.551 517 R N -0.376 120.145 120.500 0.036 0.000 2.196 517 R HA -0.307 4.033 4.340 0.000 0.000 0.244 517 R C 3.212 179.556 176.300 0.073 0.000 1.121 517 R CA 3.125 59.254 56.100 0.048 0.000 0.930 517 R CB -1.491 28.847 30.300 0.064 0.000 0.890 517 R HN 1.131 nan 8.270 nan 0.000 0.435 518 A N 0.660 123.535 122.820 0.092 0.000 1.917 518 A HA -0.160 4.160 4.320 0.000 0.000 0.219 518 A C 2.432 180.062 177.584 0.076 0.000 1.182 518 A CA 2.337 54.445 52.037 0.117 0.000 0.633 518 A CB -0.651 18.415 19.000 0.110 0.000 0.819 518 A HN 0.498 nan 8.150 nan 0.000 0.448 519 A N -1.124 121.727 122.820 0.051 0.000 1.877 519 A HA -0.083 4.237 4.320 0.000 0.000 0.216 519 A C 2.266 179.882 177.584 0.053 0.000 1.186 519 A CA 2.237 54.296 52.037 0.037 0.000 0.620 519 A CB -1.397 17.620 19.000 0.030 0.000 0.822 519 A HN 0.437 nan 8.150 nan 0.000 0.443 520 T N -0.736 113.849 114.554 0.051 0.000 2.822 520 T HA -0.206 4.144 4.350 0.000 0.000 0.270 520 T C 1.791 176.520 174.700 0.048 0.000 1.064 520 T CA 1.500 63.631 62.100 0.051 0.000 1.131 520 T CB -0.725 68.106 68.868 -0.061 0.000 0.858 520 T HN 0.578 nan 8.240 nan 0.000 0.483 521 C N 1.063 120.385 119.300 0.037 0.000 2.466 521 C HA 0.133 4.593 4.460 0.000 0.000 0.278 521 C C 3.111 178.133 174.990 0.054 0.000 1.288 521 C CA 0.378 59.394 59.018 -0.003 0.000 1.722 521 C CB -1.367 26.360 27.740 -0.022 0.000 2.017 521 C HN 0.709 nan 8.230 nan 0.000 0.488 522 G N -0.057 108.782 108.800 0.065 0.000 2.403 522 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 522 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 522 G C 1.658 176.626 174.900 0.113 0.000 1.154 522 G CA 0.722 45.884 45.100 0.103 0.000 0.784 522 G HN 0.601 nan 8.290 nan 0.000 0.538 523 K N -0.756 119.687 120.400 0.072 0.000 2.026 523 K HA -0.084 4.236 4.320 0.000 0.000 0.208 523 K C 2.065 178.599 176.600 -0.111 0.000 1.048 523 K CA 1.143 57.431 56.287 0.001 0.000 0.929 523 K CB -0.222 32.316 32.500 0.062 0.000 0.713 523 K HN 0.386 nan 8.250 nan 0.000 0.439 524 Y N 0.335 120.496 120.300 -0.231 0.000 2.436 524 Y HA 0.081 4.631 4.550 0.000 0.000 0.288 524 Y C 1.818 177.439 175.900 -0.465 0.000 1.112 524 Y CA 0.468 58.257 58.100 -0.520 0.000 1.220 524 Y CB 0.229 38.141 38.460 -0.913 0.000 1.073 524 Y HN -0.035 nan 8.280 nan 0.000 0.552 525 L N -2.040 119.123 121.223 -0.100 0.000 2.375 525 L HA 0.006 4.346 4.340 0.000 0.000 0.215 525 L C 0.481 177.158 176.870 -0.321 0.000 1.108 525 L CA 0.945 55.667 54.840 -0.196 0.000 0.830 525 L CB -0.178 41.586 42.059 -0.493 0.000 0.959 525 L HN 0.146 nan 8.230 nan 0.000 0.457 526 F N -1.636 118.336 119.950 0.036 0.000 2.735 526 F HA 0.194 4.721 4.527 0.000 0.000 0.308 526 F C 1.580 177.123 175.800 -0.427 0.000 1.112 526 F CA -0.367 57.466 58.000 -0.279 0.000 1.235 526 F CB -0.372 38.437 39.000 -0.319 0.000 1.027 526 F HN -0.076 nan 8.300 nan 0.000 0.528 527 N N 1.024 119.704 118.700 -0.034 0.000 2.443 527 N HA -0.180 4.560 4.740 0.000 0.000 0.184 527 N C 1.906 177.407 175.510 -0.016 0.000 1.037 527 N CA 1.482 54.497 53.050 -0.057 0.000 0.896 527 N CB -0.131 38.325 38.487 -0.052 0.000 0.959 527 N HN 0.525 nan 8.380 nan 0.000 0.442 528 W N -0.762 120.569 121.300 0.051 0.000 2.436 528 W HA 0.197 4.857 4.660 0.000 0.000 0.284 528 W C 1.464 178.019 176.519 0.061 0.000 1.225 528 W CA 0.662 58.042 57.345 0.058 0.000 1.271 528 W CB -0.954 28.542 29.460 0.060 0.000 1.114 528 W HN 0.043 nan 8.180 nan 0.000 0.559 529 A N 1.754 124.066 122.820 -0.847 0.000 2.066 529 A HA 0.084 4.404 4.320 0.000 0.000 0.218 529 A C 1.252 178.640 177.584 -0.326 0.000 1.157 529 A CA 1.256 52.823 52.037 -0.783 0.000 0.670 529 A CB -1.031 17.293 19.000 -1.127 0.000 0.804 529 A HN 0.179 nan 8.150 nan 0.000 0.453 530 V N -2.029 117.746 119.914 -0.232 0.000 2.465 530 V HA 0.421 4.541 4.120 0.000 0.000 0.279 530 V C 0.833 176.878 176.094 -0.081 0.000 1.045 530 V CA -0.770 61.445 62.300 -0.142 0.000 0.938 530 V CB 1.151 32.898 31.823 -0.127 0.000 0.986 530 V HN 0.372 nan 8.190 nan 0.000 0.467 531 K N 3.259 123.616 120.400 -0.071 0.000 2.001 531 K HA -0.123 4.197 4.320 0.000 0.000 0.223 531 K C 1.076 177.651 176.600 -0.042 0.000 1.055 531 K CA 2.283 58.542 56.287 -0.047 0.000 0.965 531 K CB -1.182 31.293 32.500 -0.042 0.000 0.730 531 K HN 0.867 nan 8.250 nan 0.000 0.449 532 T N 2.308 116.834 114.554 -0.046 0.000 3.316 532 T HA 0.239 4.589 4.350 0.000 0.000 0.341 532 T C -0.532 174.139 174.700 -0.049 0.000 1.397 532 T CA -0.614 61.460 62.100 -0.043 0.000 1.085 532 T CB 0.069 68.913 68.868 -0.039 0.000 1.160 532 T HN 0.012 nan 8.240 nan 0.000 0.694 533 K N 2.467 122.839 120.400 -0.045 0.000 2.485 533 K HA 0.253 4.573 4.320 0.000 0.000 0.277 533 K C 0.170 176.738 176.600 -0.054 0.000 0.990 533 K CA -0.272 55.986 56.287 -0.048 0.000 0.994 533 K CB 0.104 32.588 32.500 -0.027 0.000 0.906 533 K HN 0.462 nan 8.250 nan 0.000 0.488 534 L N -0.493 120.687 121.223 -0.071 0.000 2.331 534 L HA 0.482 4.822 4.340 0.000 0.000 0.275 534 L C -0.252 176.564 176.870 -0.091 0.000 1.022 534 L CA -0.741 54.055 54.840 -0.074 0.000 0.812 534 L CB 0.967 42.977 42.059 -0.081 0.000 1.257 534 L HN 0.251 nan 8.230 nan 0.000 0.435 535 K N 2.662 123.018 120.400 -0.074 0.000 2.382 535 K HA 0.307 4.627 4.320 0.000 0.000 0.275 535 K C -0.865 175.659 176.600 -0.127 0.000 1.009 535 K CA 0.033 56.277 56.287 -0.073 0.000 0.970 535 K CB 0.648 33.125 32.500 -0.038 0.000 0.934 535 K HN 0.611 nan 8.250 nan 0.000 0.479 536 L N 3.718 124.857 121.223 -0.139 0.000 2.297 536 L HA 0.127 4.467 4.340 0.000 0.000 0.277 536 L C 0.778 177.637 176.870 -0.019 0.000 1.040 536 L CA -0.714 53.980 54.840 -0.244 0.000 0.867 536 L CB 0.793 42.621 42.059 -0.385 0.000 1.244 536 L HN 0.708 nan 8.230 nan 0.000 0.433 537 T N 0.301 114.877 114.554 0.036 0.000 2.898 537 T HA 0.296 4.646 4.350 0.000 0.000 0.301 537 T C -2.383 172.438 174.700 0.201 0.000 1.049 537 T CA -1.646 60.515 62.100 0.102 0.000 1.095 537 T CB 0.519 69.434 68.868 0.077 0.000 0.976 537 T HN 0.181 nan 8.240 nan 0.000 0.539 538 P HA 0.065 nan 4.420 nan 0.000 0.256 538 P C 0.011 177.385 177.300 0.122 0.000 1.173 538 P CA 0.134 63.324 63.100 0.150 0.000 0.768 538 P CB -0.125 31.629 31.700 0.090 0.000 0.758 539 I N 7.367 127.990 120.570 0.089 0.000 2.792 539 I HA -0.082 4.088 4.170 0.000 0.000 0.284 539 I C -0.542 175.557 176.117 -0.031 0.000 1.166 539 I CA -0.831 60.433 61.300 -0.061 0.000 1.375 539 I CB 0.359 38.212 38.000 -0.245 0.000 1.421 539 I HN 0.386 nan 8.210 nan 0.000 0.544 540 P HA -0.249 nan 4.420 nan 0.000 0.215 540 P C 0.970 178.255 177.300 -0.025 0.000 1.163 540 P CA 1.425 64.520 63.100 -0.009 0.000 0.894 540 P CB 0.163 31.862 31.700 -0.002 0.000 0.791 541 A N -0.552 122.242 122.820 -0.043 0.000 2.223 541 A HA 0.339 4.659 4.320 0.000 0.000 0.222 541 A C 1.166 178.719 177.584 -0.053 0.000 1.317 541 A CA 0.558 52.568 52.037 -0.045 0.000 0.985 541 A CB -1.296 17.675 19.000 -0.048 0.000 0.858 541 A HN 0.272 nan 8.150 nan 0.000 0.496 542 A N -0.201 122.589 122.820 -0.050 0.000 3.030 542 A HA 0.680 5.000 4.320 0.000 0.000 0.335 542 A C -0.049 177.507 177.584 -0.047 0.000 1.089 542 A CA -0.121 51.883 52.037 -0.054 0.000 0.807 542 A CB 0.287 19.255 19.000 -0.053 0.000 1.099 542 A HN 0.266 nan 8.150 nan 0.000 0.474 548 S N 0.353 115.998 115.700 -0.091 0.000 2.351 548 S HA -0.131 4.339 4.470 0.000 0.000 0.220 548 S C 1.823 176.480 174.600 0.095 0.000 1.035 548 S CA 1.467 59.679 58.200 0.019 0.000 1.031 548 S CB -0.995 62.212 63.200 0.011 0.000 0.928 548 S HN 0.430 nan 8.310 nan 0.000 0.433 549 G N -0.500 108.357 108.800 0.094 0.000 2.615 549 G HA2 -0.118 3.842 3.960 0.000 0.000 0.213 549 G HA3 -0.118 3.842 3.960 0.000 0.000 0.213 549 G C 0.742 175.741 174.900 0.166 0.000 1.135 549 G CA 0.426 45.586 45.100 0.100 0.000 0.772 549 G HN 0.574 nan 8.290 nan 0.000 0.542 550 W N -0.248 120.918 121.300 -0.224 0.000 2.476 550 W HA 0.345 5.005 4.660 0.000 0.000 0.281 550 W C 0.314 176.294 176.519 -0.898 0.000 1.230 550 W CA -0.032 56.942 57.345 -0.618 0.000 1.287 550 W CB -0.114 28.852 29.460 -0.825 0.000 1.108 550 W HN 0.098 nan 8.180 nan 0.000 0.567 551 F N -0.714 119.385 119.950 0.248 0.000 2.710 551 F HA 0.270 4.797 4.527 0.000 0.000 0.345 551 F C 0.396 176.324 175.800 0.214 0.000 1.362 551 F CA -0.362 57.793 58.000 0.257 0.000 1.175 551 F CB 0.125 39.241 39.000 0.193 0.000 1.561 551 F HN -0.421 nan 8.300 nan 0.000 0.593 552 V N 0.063 120.168 119.914 0.318 0.000 2.996 552 V HA 0.624 4.744 4.120 0.000 0.000 0.235 552 V C 0.830 177.080 176.094 0.260 0.000 1.205 552 V CA 0.555 62.991 62.300 0.227 0.000 1.225 552 V CB 0.557 32.483 31.823 0.172 0.000 0.995 552 V HN 0.459 nan 8.190 nan 0.000 0.484 553 A N -0.618 122.335 122.820 0.223 0.000 2.602 553 A HA 0.802 5.122 4.320 0.000 0.000 0.290 553 A C -0.359 177.003 177.584 -0.369 0.000 1.114 553 A CA 0.079 52.135 52.037 0.032 0.000 0.683 553 A CB 1.045 19.905 19.000 -0.234 0.000 1.281 553 A HN 0.435 nan 8.150 nan 0.000 0.416 554 G N -1.464 106.827 108.800 -0.848 0.000 2.389 554 G HA2 0.566 4.526 3.960 0.000 0.000 0.328 554 G HA3 0.566 4.526 3.960 0.000 0.000 0.328 554 G C -1.020 173.210 174.900 -1.116 0.000 1.133 554 G CA -0.179 44.146 45.100 -1.292 0.000 0.891 554 G HN 0.646 nan 8.290 nan 0.000 0.485 555 Y N 0.677 120.815 120.300 -0.270 0.000 2.750 555 Y HA 0.291 4.841 4.550 0.000 0.000 0.247 555 Y C 1.139 176.983 175.900 -0.095 0.000 1.098 555 Y CA -0.678 57.347 58.100 -0.125 0.000 1.120 555 Y CB 0.576 39.010 38.460 -0.043 0.000 1.210 555 Y HN 0.540 nan 8.280 nan 0.000 0.601 556 S N 0.486 116.169 115.700 -0.029 0.000 2.549 556 S HA 0.368 4.838 4.470 0.000 0.000 0.286 556 S C 1.486 176.106 174.600 0.034 0.000 1.314 556 S CA 1.322 59.531 58.200 0.015 0.000 1.062 556 S CB 0.584 63.791 63.200 0.012 0.000 0.865 556 S HN 1.089 nan 8.310 nan 0.000 0.498 557 G N 3.308 112.130 108.800 0.036 0.000 2.284 557 G HA2 -0.210 3.750 3.960 0.000 0.000 0.261 557 G HA3 -0.210 3.750 3.960 0.000 0.000 0.261 557 G C 0.628 175.559 174.900 0.051 0.000 0.997 557 G CA 0.312 45.437 45.100 0.042 0.000 0.621 557 G HN 1.365 nan 8.290 nan 0.000 0.534 558 G N -0.348 108.495 108.800 0.072 0.000 2.572 558 G HA2 0.448 4.408 3.960 0.000 0.000 0.261 558 G HA3 0.448 4.408 3.960 0.000 0.000 0.261 558 G C -0.335 174.583 174.900 0.030 0.000 1.197 558 G CA 0.517 45.675 45.100 0.097 0.000 0.870 558 G HN 0.331 nan 8.290 nan 0.000 0.548 559 D N -0.102 120.303 120.400 0.009 0.000 2.970 559 D HA 0.313 4.953 4.640 0.000 0.000 0.282 559 D C -0.274 175.959 176.300 -0.111 0.000 1.291 559 D CA -0.431 53.540 54.000 -0.047 0.000 0.967 559 D CB -0.218 40.565 40.800 -0.027 0.000 1.017 559 D HN 0.001 nan 8.370 nan 0.000 0.512 560 I N 1.984 122.451 120.570 -0.172 0.000 2.460 560 I HA 0.412 4.582 4.170 0.000 0.000 0.298 560 I C -0.890 174.979 176.117 -0.413 0.000 0.989 560 I CA -0.994 60.089 61.300 -0.361 0.000 1.173 560 I CB 1.319 38.991 38.000 -0.547 0.000 1.338 560 I HN 0.105 nan 8.210 nan 0.000 0.456 561 Y N 5.313 125.183 120.300 -0.716 0.000 2.470 561 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 561 Y C -0.887 174.500 175.900 -0.854 0.000 1.021 561 Y CA -0.484 57.212 58.100 -0.674 0.000 1.025 561 Y CB 1.238 39.477 38.460 -0.368 0.000 1.266 561 Y HN 0.586 nan 8.280 nan 0.000 0.448 562 H N 0.000 118.442 119.070 -1.046 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.636 56.048 -0.687 0.000 1.023 562 H CB 0.000 29.412 29.762 -0.583 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496