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 2giq_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI 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 AASRLDLSGW 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.306 175.328 -0.037 0.000 0.993 1 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 1 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 2 M N 0.930 120.530 119.600 0.001 0.000 2.233 2 M HA 0.161 4.600 4.480 -0.069 0.000 0.350 2 M C 1.675 177.891 176.300 -0.140 0.000 1.176 2 M CA 0.154 55.431 55.300 -0.039 0.000 1.150 2 M CB 1.054 33.635 32.600 -0.033 0.000 1.530 2 M HN 0.578 nan 8.290 nan 0.000 0.459 3 S N 2.383 117.936 115.700 -0.246 0.000 2.382 3 S HA -0.077 4.351 4.470 -0.069 0.000 0.228 3 S C 0.124 174.339 174.600 -0.643 0.000 1.027 3 S CA 0.938 58.869 58.200 -0.448 0.000 0.991 3 S CB -0.184 62.663 63.200 -0.590 0.000 0.823 3 S HN 0.651 nan 8.310 nan 0.000 0.469 4 Y N 0.609 120.741 120.300 -0.280 0.000 2.588 4 Y HA 0.564 5.073 4.550 -0.070 0.000 0.343 4 Y C -0.011 175.578 175.900 -0.518 0.000 1.065 4 Y CA -0.869 56.933 58.100 -0.496 0.000 1.038 4 Y CB 1.949 39.937 38.460 -0.786 0.000 1.297 4 Y HN 0.138 nan 8.280 nan 0.000 0.467 5 T N -2.405 111.880 114.554 -0.449 0.000 2.908 5 T HA 0.736 5.045 4.350 -0.069 0.000 0.290 5 T C -1.386 172.994 174.700 -0.533 0.000 1.034 5 T CA -0.785 61.101 62.100 -0.356 0.000 1.010 5 T CB 1.331 70.122 68.868 -0.129 0.000 1.068 5 T HN 0.567 nan 8.240 nan 0.000 0.481 6 W N 0.547 121.898 121.300 0.085 0.000 2.844 6 W HA 0.477 5.095 4.660 -0.070 0.000 0.340 6 W C 1.324 177.868 176.519 0.043 0.000 1.093 6 W CA -0.750 56.630 57.345 0.059 0.000 1.212 6 W CB 2.222 31.700 29.460 0.030 0.000 1.422 6 W HN 0.912 nan 8.180 nan 0.000 0.515 7 T N -2.434 112.301 114.554 0.302 0.000 3.044 7 T HA 0.312 4.621 4.350 -0.069 0.000 0.255 7 T C 1.456 176.240 174.700 0.139 0.000 1.073 7 T CA 0.944 63.147 62.100 0.171 0.000 1.125 7 T CB 0.066 69.012 68.868 0.130 0.000 0.908 7 T HN 1.255 nan 8.240 nan 0.000 0.480 8 G N 1.349 110.239 108.800 0.149 0.000 2.238 8 G HA2 0.016 3.934 3.960 -0.069 0.000 0.217 8 G HA3 0.016 3.934 3.960 -0.069 0.000 0.217 8 G C 0.371 175.294 174.900 0.038 0.000 0.996 8 G CA -0.131 45.010 45.100 0.069 0.000 0.632 8 G HN 1.115 nan 8.290 nan 0.000 0.503 9 A N 0.888 123.744 122.820 0.061 0.000 2.498 9 A HA 0.626 4.905 4.320 -0.069 0.000 0.239 9 A C 0.804 178.396 177.584 0.014 0.000 1.068 9 A CA 0.265 52.326 52.037 0.040 0.000 0.766 9 A CB 0.180 19.213 19.000 0.056 0.000 1.003 9 A HN 0.887 nan 8.150 nan 0.000 0.497 10 L N 1.769 122.987 121.223 -0.008 0.000 2.418 10 L HA 0.320 4.619 4.340 -0.069 0.000 0.265 10 L C 0.002 176.855 176.870 -0.029 0.000 1.143 10 L CA -0.368 54.449 54.840 -0.038 0.000 0.809 10 L CB 0.755 42.795 42.059 -0.032 0.000 1.124 10 L HN 0.561 nan 8.230 nan 0.000 0.456 11 I N 1.451 121.986 120.570 -0.058 0.000 2.396 11 I HA 0.111 4.240 4.170 -0.069 0.000 0.289 11 I C 0.449 176.557 176.117 -0.015 0.000 1.056 11 I CA 0.055 61.336 61.300 -0.033 0.000 1.365 11 I CB 1.023 38.987 38.000 -0.059 0.000 1.407 11 I HN 0.653 nan 8.210 nan 0.000 0.509 12 T N 4.881 119.437 114.554 0.003 0.000 2.918 12 T HA 0.621 4.930 4.350 -0.069 0.000 0.286 12 T C -2.557 172.157 174.700 0.022 0.000 1.026 12 T CA -2.108 59.998 62.100 0.009 0.000 1.031 12 T CB 1.910 70.784 68.868 0.009 0.000 1.046 12 T HN 0.234 nan 8.240 nan 0.000 0.479 13 P HA 0.373 nan 4.420 nan 0.000 0.278 13 P C 0.018 177.339 177.300 0.034 0.000 1.266 13 P CA -0.718 62.403 63.100 0.034 0.000 0.807 13 P CB 0.968 32.689 31.700 0.034 0.000 1.094 14 C N -0.194 119.130 119.300 0.040 0.000 2.674 14 C HA 0.566 4.984 4.460 -0.069 0.000 0.276 14 C C 1.173 176.182 174.990 0.031 0.000 1.300 14 C CA 0.816 59.856 59.018 0.036 0.000 1.732 14 C CB -0.606 27.160 27.740 0.044 0.000 2.076 14 C HN 0.701 nan 8.230 nan 0.000 0.548 15 A N -0.411 122.430 122.820 0.035 0.000 2.583 15 A HA 0.765 5.044 4.320 -0.069 0.000 0.289 15 A C -0.729 176.880 177.584 0.042 0.000 1.151 15 A CA 0.107 52.165 52.037 0.036 0.000 0.695 15 A CB -0.113 18.910 19.000 0.037 0.000 1.290 15 A HN 0.520 nan 8.150 nan 0.000 0.419 16 A N 0.155 123.001 122.820 0.044 0.000 2.565 16 A HA 0.464 4.743 4.320 -0.069 0.000 0.237 16 A C 0.038 177.663 177.584 0.068 0.000 1.053 16 A CA 0.589 52.657 52.037 0.051 0.000 0.755 16 A CB -0.388 18.641 19.000 0.049 0.000 0.980 16 A HN 0.633 nan 8.150 nan 0.000 0.506 17 E N 1.398 121.644 120.200 0.075 0.000 2.183 17 E HA 0.362 4.671 4.350 -0.069 0.000 0.271 17 E C -0.888 175.790 176.600 0.130 0.000 0.919 17 E CA -0.451 56.008 56.400 0.098 0.000 0.781 17 E CB 1.672 31.421 29.700 0.081 0.000 1.140 17 E HN 0.743 nan 8.360 nan 0.000 0.402 18 E N 0.953 121.271 120.200 0.197 0.000 2.191 18 E HA 0.145 4.453 4.350 -0.069 0.000 0.278 18 E C 0.137 176.949 176.600 0.353 0.000 0.972 18 E CA -0.201 56.356 56.400 0.262 0.000 0.804 18 E CB 1.442 31.336 29.700 0.323 0.000 1.110 18 E HN 0.558 nan 8.360 nan 0.000 0.394 19 S N 2.443 118.328 115.700 0.308 0.000 2.514 19 S HA 0.096 4.525 4.470 -0.069 0.000 0.223 19 S C 0.552 175.421 174.600 0.449 0.000 1.046 19 S CA -0.169 58.241 58.200 0.351 0.000 0.914 19 S CB 0.223 63.565 63.200 0.235 0.000 0.807 19 S HN 0.221 nan 8.310 nan 0.000 0.497 20 K N 1.577 122.162 120.400 0.308 0.000 2.249 20 K HA 0.366 4.644 4.320 -0.069 0.000 0.280 20 K C -0.778 175.853 176.600 0.052 0.000 1.033 20 K CA -0.697 55.713 56.287 0.205 0.000 0.946 20 K CB 0.893 33.451 32.500 0.097 0.000 1.005 20 K HN 0.172 nan 8.250 nan 0.000 0.469 21 L N 5.677 126.916 121.223 0.028 0.000 2.615 21 L HA 0.068 4.366 4.340 -0.069 0.000 0.271 21 L C -2.343 174.252 176.870 -0.458 0.000 1.183 21 L CA -0.973 53.680 54.840 -0.312 0.000 0.933 21 L CB -0.235 41.792 42.059 -0.052 0.000 1.199 21 L HN 0.438 nan 8.230 nan 0.000 0.487 22 P HA 0.236 nan 4.420 nan 0.000 0.271 22 P C -0.991 176.066 177.300 -0.404 0.000 1.216 22 P CA -0.100 62.705 63.100 -0.493 0.000 0.776 22 P CB 0.625 31.992 31.700 -0.556 0.000 0.881 23 I N 2.884 123.277 120.570 -0.295 0.000 2.465 23 I HA 0.351 4.480 4.170 -0.069 0.000 0.291 23 I C 0.369 176.380 176.117 -0.176 0.000 1.014 23 I CA -0.668 60.466 61.300 -0.276 0.000 1.093 23 I CB 1.490 39.320 38.000 -0.283 0.000 1.267 23 I HN 0.481 nan 8.210 nan 0.000 0.431 24 N N 4.417 123.030 118.700 -0.145 0.000 3.201 24 N HA 0.465 5.164 4.740 -0.069 0.000 0.344 24 N C 0.493 175.967 175.510 -0.061 0.000 1.465 24 N CA -0.415 52.578 53.050 -0.093 0.000 0.731 24 N CB 0.547 38.978 38.487 -0.093 0.000 1.677 24 N HN 0.392 nan 8.380 nan 0.000 0.631 25 A N -0.599 122.195 122.820 -0.043 0.000 2.067 25 A HA 0.114 4.392 4.320 -0.069 0.000 0.219 25 A C 1.806 179.380 177.584 -0.016 0.000 1.158 25 A CA 0.874 52.895 52.037 -0.025 0.000 0.661 25 A CB -0.918 18.068 19.000 -0.023 0.000 0.801 25 A HN 0.545 nan 8.150 nan 0.000 0.452 26 L N -1.060 120.151 121.223 -0.020 0.000 2.477 26 L HA 0.021 4.320 4.340 -0.069 0.000 0.220 26 L C 2.425 179.326 176.870 0.052 0.000 1.106 26 L CA 0.506 55.351 54.840 0.009 0.000 0.851 26 L CB -0.137 41.909 42.059 -0.023 0.000 0.994 26 L HN 0.223 nan 8.230 nan 0.000 0.462 27 S N 0.610 116.314 115.700 0.007 0.000 2.356 27 S HA -0.144 4.285 4.470 -0.069 0.000 0.223 27 S C 1.670 176.313 174.600 0.072 0.000 1.032 27 S CA 1.453 59.654 58.200 0.001 0.000 1.005 27 S CB -0.281 62.845 63.200 -0.124 0.000 0.867 27 S HN 0.454 nan 8.310 nan 0.000 0.449 28 N N 1.566 120.325 118.700 0.097 0.000 2.453 28 N HA -0.037 4.662 4.740 -0.069 0.000 0.183 28 N C 1.849 177.386 175.510 0.045 0.000 1.041 28 N CA 1.096 54.217 53.050 0.118 0.000 0.900 28 N CB -0.470 38.075 38.487 0.097 0.000 0.961 28 N HN 0.583 nan 8.380 nan 0.000 0.443 29 S N -0.277 115.446 115.700 0.037 0.000 2.423 29 S HA -0.058 4.370 4.470 -0.069 0.000 0.231 29 S C 1.820 176.430 174.600 0.017 0.000 1.014 29 S CA 0.497 58.699 58.200 0.002 0.000 0.965 29 S CB -0.229 62.995 63.200 0.039 0.000 0.785 29 S HN 0.224 nan 8.310 nan 0.000 0.495 30 L N -0.120 121.122 121.223 0.031 0.000 2.200 30 L HA 0.583 4.882 4.340 -0.069 0.000 0.200 30 L C 0.207 177.120 176.870 0.072 0.000 1.072 30 L CA 0.939 55.789 54.840 0.017 0.000 0.787 30 L CB 0.160 42.007 42.059 -0.353 0.000 0.957 30 L HN 0.488 nan 8.230 nan 0.000 0.459 31 L N -0.943 120.318 121.223 0.064 0.000 2.543 31 L HA 0.373 4.671 4.340 -0.069 0.000 0.265 31 L C 0.349 177.282 176.870 0.105 0.000 0.945 31 L CA -0.312 54.571 54.840 0.071 0.000 0.869 31 L CB 1.545 43.668 42.059 0.106 0.000 1.294 31 L HN -0.023 nan 8.230 nan 0.000 0.405 32 R N 1.176 121.625 120.500 -0.085 0.000 2.254 32 R HA 0.197 4.495 4.340 -0.069 0.000 0.193 32 R C -0.035 176.083 176.300 -0.304 0.000 0.929 32 R CA 0.084 56.037 56.100 -0.245 0.000 1.038 32 R CB 0.268 30.446 30.300 -0.202 0.000 1.009 32 R HN 0.627 nan 8.270 nan 0.000 0.512 33 H N 0.553 119.554 119.070 -0.115 0.000 2.855 33 H HA 0.096 4.610 4.556 -0.069 0.000 0.238 33 H C 0.437 175.795 175.328 0.050 0.000 1.847 33 H CA -0.304 55.706 56.048 -0.064 0.000 1.368 33 H CB 0.021 29.785 29.762 0.003 0.000 1.758 33 H HN 0.326 nan 8.280 nan 0.000 0.546 34 H N 0.512 119.676 119.070 0.156 0.000 2.421 34 H HA -0.129 4.386 4.556 -0.069 0.000 0.298 34 H C 1.475 176.880 175.328 0.129 0.000 1.087 34 H CA 0.444 56.559 56.048 0.112 0.000 1.330 34 H CB 0.360 30.162 29.762 0.066 0.000 1.388 34 H HN 0.463 nan 8.280 nan 0.000 0.526 35 N N 0.348 119.181 118.700 0.222 0.000 2.520 35 N HA -0.067 4.632 4.740 -0.069 0.000 0.185 35 N C 1.197 176.816 175.510 0.181 0.000 1.068 35 N CA 0.857 54.008 53.050 0.168 0.000 0.911 35 N CB 0.053 38.597 38.487 0.096 0.000 0.961 35 N HN 0.481 nan 8.380 nan 0.000 0.446 36 M N -0.548 119.174 119.600 0.205 0.000 2.502 36 M HA 0.112 4.551 4.480 -0.069 0.000 0.243 36 M C -0.104 176.373 176.300 0.294 0.000 1.130 36 M CA 0.243 55.675 55.300 0.219 0.000 1.055 36 M CB 0.731 33.444 32.600 0.189 0.000 1.457 36 M HN -0.254 nan 8.290 nan 0.000 0.488 37 V N 1.173 121.266 119.914 0.299 0.000 2.427 37 V HA 0.393 4.471 4.120 -0.069 0.000 0.286 37 V C -0.785 175.559 176.094 0.417 0.000 1.034 37 V CA -0.733 61.749 62.300 0.303 0.000 0.893 37 V CB 0.698 32.681 31.823 0.266 0.000 0.982 37 V HN 0.338 nan 8.190 nan 0.000 0.452 38 Y N 2.416 122.876 120.300 0.266 0.000 2.625 38 Y HA 0.911 5.420 4.550 -0.068 0.000 0.338 38 Y C -0.493 175.497 175.900 0.150 0.000 1.123 38 Y CA -1.443 56.822 58.100 0.275 0.000 1.046 38 Y CB 1.498 40.077 38.460 0.199 0.000 1.299 38 Y HN 0.704 nan 8.280 nan 0.000 0.464 39 A N 1.468 124.378 122.820 0.150 0.000 2.337 39 A HA 0.681 4.960 4.320 -0.069 0.000 0.329 39 A C -0.058 177.632 177.584 0.177 0.000 1.146 39 A CA -0.354 51.579 52.037 -0.174 0.000 0.800 39 A CB 0.474 19.144 19.000 -0.550 0.000 1.220 39 A HN 1.096 nan 8.150 nan 0.000 0.472 40 T N 0.003 114.646 114.554 0.148 0.000 2.898 40 T HA 0.564 4.873 4.350 -0.069 0.000 0.301 40 T C 0.378 175.143 174.700 0.108 0.000 1.049 40 T CA 0.425 62.653 62.100 0.214 0.000 1.095 40 T CB 0.772 69.782 68.868 0.237 0.000 0.976 40 T HN 1.581 nan 8.240 nan 0.000 0.539 41 T N -2.292 112.324 114.554 0.104 0.000 2.787 41 T HA 0.467 4.775 4.350 -0.069 0.000 0.297 41 T C 1.291 176.022 174.700 0.052 0.000 1.221 41 T CA -0.226 61.917 62.100 0.071 0.000 1.006 41 T CB 1.163 70.078 68.868 0.079 0.000 1.328 41 T HN 0.819 nan 8.240 nan 0.000 0.509 42 S N 0.094 115.817 115.700 0.037 0.000 2.493 42 S HA -0.125 4.303 4.470 -0.069 0.000 0.243 42 S C 1.699 176.301 174.600 0.002 0.000 0.991 42 S CA 0.527 58.736 58.200 0.016 0.000 0.957 42 S CB -0.722 62.487 63.200 0.015 0.000 0.756 42 S HN 0.729 nan 8.310 nan 0.000 0.521 43 R N 1.482 121.991 120.500 0.015 0.000 2.193 43 R HA -0.009 4.289 4.340 -0.069 0.000 0.229 43 R C 2.044 178.339 176.300 -0.009 0.000 1.110 43 R CA 1.395 57.498 56.100 0.004 0.000 0.988 43 R CB -0.419 29.892 30.300 0.017 0.000 0.871 43 R HN 0.730 nan 8.270 nan 0.000 0.458 44 S N -0.849 114.850 115.700 -0.002 0.000 2.557 44 S HA 0.255 4.684 4.470 -0.069 0.000 0.223 44 S C 1.725 176.302 174.600 -0.038 0.000 0.969 44 S CA 0.096 58.287 58.200 -0.014 0.000 0.927 44 S CB 0.946 64.152 63.200 0.009 0.000 0.806 44 S HN 0.253 nan 8.310 nan 0.000 0.489 45 A N 2.017 124.805 122.820 -0.053 0.000 1.972 45 A HA 0.202 4.480 4.320 -0.069 0.000 0.219 45 A C 2.212 179.695 177.584 -0.168 0.000 1.169 45 A CA 1.461 53.441 52.037 -0.095 0.000 0.635 45 A CB -1.537 17.405 19.000 -0.097 0.000 0.810 45 A HN 0.633 nan 8.150 nan 0.000 0.446 46 G N -0.174 108.531 108.800 -0.159 0.000 2.418 46 G HA2 -0.140 3.779 3.960 -0.069 0.000 0.217 46 G HA3 -0.140 3.779 3.960 -0.069 0.000 0.217 46 G C 1.446 176.252 174.900 -0.158 0.000 1.158 46 G CA 1.181 46.163 45.100 -0.197 0.000 0.771 46 G HN 0.481 nan 8.290 nan 0.000 0.545 47 L N 0.811 121.976 121.223 -0.097 0.000 2.046 47 L HA 0.092 4.390 4.340 -0.069 0.000 0.208 47 L C 2.671 179.509 176.870 -0.054 0.000 1.077 47 L CA 2.004 56.807 54.840 -0.062 0.000 0.747 47 L CB -0.722 41.313 42.059 -0.040 0.000 0.896 47 L HN 0.206 nan 8.230 nan 0.000 0.432 48 R N -0.183 120.280 120.500 -0.062 0.000 2.091 48 R HA -0.168 4.131 4.340 -0.069 0.000 0.238 48 R C 2.267 178.525 176.300 -0.069 0.000 1.136 48 R CA 1.892 57.968 56.100 -0.040 0.000 0.959 48 R CB -0.581 29.698 30.300 -0.035 0.000 0.856 48 R HN 0.592 nan 8.270 nan 0.000 0.437 49 Q N -0.044 119.637 119.800 -0.198 0.000 2.096 49 Q HA -0.174 4.125 4.340 -0.069 0.000 0.204 49 Q C 1.997 177.952 176.000 -0.075 0.000 0.982 49 Q CA 2.116 57.734 55.803 -0.308 0.000 0.850 49 Q CB -0.090 28.166 28.738 -0.803 0.000 0.901 49 Q HN 0.348 nan 8.270 nan 0.000 0.422 50 K N 0.559 120.923 120.400 -0.059 0.000 2.097 50 K HA -0.124 4.155 4.320 -0.069 0.000 0.206 50 K C 1.969 178.644 176.600 0.126 0.000 1.049 50 K CA 1.041 57.354 56.287 0.042 0.000 0.933 50 K CB 0.033 32.539 32.500 0.011 0.000 0.717 50 K HN 0.087 nan 8.250 nan 0.000 0.442 51 K N 0.558 121.024 120.400 0.109 0.000 2.097 51 K HA -0.087 4.191 4.320 -0.069 0.000 0.205 51 K C 1.941 178.731 176.600 0.317 0.000 1.050 51 K CA 1.515 57.902 56.287 0.167 0.000 0.938 51 K CB 0.059 32.627 32.500 0.113 0.000 0.718 51 K HN 0.130 nan 8.250 nan 0.000 0.442 52 V N -1.642 118.439 119.914 0.279 0.000 3.647 52 V HA 0.094 4.173 4.120 -0.069 0.000 0.279 52 V C 0.284 176.506 176.094 0.214 0.000 1.314 52 V CA 0.014 62.512 62.300 0.330 0.000 1.125 52 V CB 0.174 32.145 31.823 0.247 0.000 0.907 52 V HN -0.061 nan 8.190 nan 0.000 0.434 53 T N 4.438 119.170 114.554 0.298 0.000 2.753 53 T HA 0.728 5.036 4.350 -0.069 0.000 0.297 53 T C -0.759 174.096 174.700 0.257 0.000 0.981 53 T CA -0.025 62.228 62.100 0.255 0.000 0.956 53 T CB 0.235 69.366 68.868 0.438 0.000 0.936 53 T HN 0.627 nan 8.240 nan 0.000 0.463 54 F N -0.265 119.793 119.950 0.179 0.000 2.773 54 F HA 0.635 5.120 4.527 -0.070 0.000 0.314 54 F C -1.144 174.708 175.800 0.086 0.000 1.160 54 F CA -1.664 56.406 58.000 0.115 0.000 0.920 54 F CB 0.648 39.706 39.000 0.096 0.000 1.323 54 F HN 0.151 nan 8.300 nan 0.000 0.457 55 D N 0.898 121.509 120.400 0.351 0.000 2.304 55 D HA 0.419 5.017 4.640 -0.069 0.000 0.250 55 D C -0.855 175.620 176.300 0.292 0.000 1.107 55 D CA -0.054 54.085 54.000 0.231 0.000 0.885 55 D CB 0.949 41.853 40.800 0.172 0.000 1.192 55 D HN 0.554 nan 8.370 nan 0.000 0.436 56 R N 2.466 123.083 120.500 0.195 0.000 2.387 56 R HA 0.544 4.842 4.340 -0.069 0.000 0.314 56 R C -0.868 175.452 176.300 0.033 0.000 0.958 56 R CA -0.660 55.527 56.100 0.144 0.000 0.846 56 R CB 1.039 31.397 30.300 0.096 0.000 1.147 56 R HN 0.262 nan 8.270 nan 0.000 0.447 57 L N 1.869 123.094 121.223 0.004 0.000 2.346 57 L HA 0.525 4.823 4.340 -0.069 0.000 0.274 57 L C -0.524 176.300 176.870 -0.076 0.000 1.007 57 L CA -0.294 54.505 54.840 -0.068 0.000 0.818 57 L CB 1.884 43.922 42.059 -0.034 0.000 1.284 57 L HN 0.536 nan 8.230 nan 0.000 0.424 58 Q N 1.450 121.180 119.800 -0.117 0.000 2.285 58 Q HA 0.688 4.987 4.340 -0.069 0.000 0.269 58 Q C -1.871 174.066 176.000 -0.105 0.000 1.030 58 Q CA -0.439 55.303 55.803 -0.103 0.000 0.788 58 Q CB 2.500 31.160 28.738 -0.129 0.000 1.266 58 Q HN 0.438 nan 8.270 nan 0.000 0.438 59 V N 5.477 125.346 119.914 -0.074 0.000 2.376 59 V HA 0.446 4.525 4.120 -0.069 0.000 0.287 59 V C -0.599 175.480 176.094 -0.025 0.000 1.015 59 V CA -0.562 61.700 62.300 -0.063 0.000 0.834 59 V CB 1.330 33.118 31.823 -0.059 0.000 1.001 59 V HN 0.689 nan 8.190 nan 0.000 0.428 60 L N 5.745 126.919 121.223 -0.082 0.000 2.296 60 L HA 0.650 4.949 4.340 -0.069 0.000 0.286 60 L C -0.242 176.630 176.870 0.004 0.000 1.023 60 L CA -0.510 54.246 54.840 -0.139 0.000 0.812 60 L CB 1.716 43.538 42.059 -0.395 0.000 1.223 60 L HN 0.714 nan 8.230 nan 0.000 0.421 61 D N 0.368 120.841 120.400 0.122 0.000 2.616 61 D HA 0.159 4.758 4.640 -0.069 0.000 0.260 61 D C 0.184 176.542 176.300 0.097 0.000 1.158 61 D CA -0.596 53.461 54.000 0.096 0.000 1.085 61 D CB 0.873 41.733 40.800 0.101 0.000 1.222 61 D HN 0.292 nan 8.370 nan 0.000 0.626 62 D N -1.218 119.177 120.400 -0.007 0.000 2.178 62 D HA -0.133 4.466 4.640 -0.069 0.000 0.202 62 D C 1.721 178.023 176.300 0.004 0.000 0.974 62 D CA 0.996 54.974 54.000 -0.035 0.000 0.841 62 D CB -0.071 40.661 40.800 -0.112 0.000 0.953 62 D HN 0.400 nan 8.370 nan 0.000 0.478 63 H N -0.227 118.901 119.070 0.096 0.000 2.352 63 H HA -0.160 4.355 4.556 -0.069 0.000 0.299 63 H C 1.983 177.342 175.328 0.050 0.000 1.097 63 H CA 0.921 57.018 56.048 0.081 0.000 1.311 63 H CB -0.676 29.161 29.762 0.125 0.000 1.377 63 H HN 0.330 nan 8.280 nan 0.000 0.504 64 Y N 1.796 122.121 120.300 0.042 0.000 2.114 64 Y HA -0.196 4.313 4.550 -0.069 0.000 0.284 64 Y C 2.660 178.501 175.900 -0.099 0.000 1.143 64 Y CA 1.579 59.579 58.100 -0.167 0.000 1.135 64 Y CB -0.067 38.184 38.460 -0.347 0.000 0.980 64 Y HN -0.054 nan 8.280 nan 0.000 0.499 65 R N 0.033 120.567 120.500 0.057 0.000 2.115 65 R HA -0.134 4.164 4.340 -0.069 0.000 0.230 65 R C 1.701 177.959 176.300 -0.069 0.000 1.111 65 R CA 1.342 57.425 56.100 -0.030 0.000 0.976 65 R CB -0.262 30.071 30.300 0.054 0.000 0.870 65 R HN 0.413 nan 8.270 nan 0.000 0.445 66 D N 0.092 120.478 120.400 -0.024 0.000 2.097 66 D HA -0.116 4.483 4.640 -0.069 0.000 0.197 66 D C 1.958 178.232 176.300 -0.044 0.000 0.984 66 D CA 1.033 55.026 54.000 -0.012 0.000 0.826 66 D CB -0.197 40.628 40.800 0.041 0.000 0.973 66 D HN -0.029 nan 8.370 nan 0.000 0.460 67 V N 1.125 120.993 119.914 -0.077 0.000 2.343 67 V HA -0.205 3.873 4.120 -0.069 0.000 0.247 67 V C 2.451 178.465 176.094 -0.134 0.000 1.051 67 V CA 1.018 63.255 62.300 -0.105 0.000 1.036 67 V CB -0.430 31.300 31.823 -0.155 0.000 0.654 67 V HN 0.140 nan 8.190 nan 0.000 0.451 68 L N 0.528 121.607 121.223 -0.240 0.000 2.046 68 L HA -0.185 4.114 4.340 -0.069 0.000 0.208 68 L C 2.410 179.206 176.870 -0.124 0.000 1.077 68 L CA 2.216 56.913 54.840 -0.238 0.000 0.747 68 L CB -0.869 40.974 42.059 -0.359 0.000 0.896 68 L HN 0.268 nan 8.230 nan 0.000 0.432 69 K N -0.559 119.785 120.400 -0.093 0.000 2.103 69 K HA -0.217 4.061 4.320 -0.069 0.000 0.207 69 K C 1.929 178.508 176.600 -0.035 0.000 1.048 69 K CA 1.889 58.145 56.287 -0.052 0.000 0.930 69 K CB -0.082 32.397 32.500 -0.035 0.000 0.716 69 K HN 0.522 nan 8.250 nan 0.000 0.444 70 E N 0.082 120.265 120.200 -0.028 0.000 2.072 70 E HA -0.178 4.131 4.350 -0.069 0.000 0.191 70 E C 2.090 178.689 176.600 -0.002 0.000 0.985 70 E CA 1.475 57.871 56.400 -0.006 0.000 0.801 70 E CB -0.065 29.641 29.700 0.010 0.000 0.750 70 E HN 0.345 nan 8.360 nan 0.000 0.452 71 M N 0.659 120.256 119.600 -0.005 0.000 2.117 71 M HA -0.180 4.259 4.480 -0.069 0.000 0.262 71 M C 2.127 178.407 176.300 -0.034 0.000 1.065 71 M CA 1.522 56.818 55.300 -0.007 0.000 1.114 71 M CB -0.163 32.435 32.600 -0.003 0.000 1.361 71 M HN -0.060 nan 8.290 nan 0.000 0.408 72 K N 0.306 120.681 120.400 -0.042 0.000 2.097 72 K HA -0.064 4.214 4.320 -0.069 0.000 0.205 72 K C 2.126 178.710 176.600 -0.026 0.000 1.050 72 K CA 1.321 57.584 56.287 -0.039 0.000 0.938 72 K CB -0.280 32.194 32.500 -0.043 0.000 0.718 72 K HN 0.297 nan 8.250 nan 0.000 0.442 73 A N 1.976 124.783 122.820 -0.021 0.000 1.908 73 A HA -0.223 4.056 4.320 -0.069 0.000 0.218 73 A C 1.884 179.459 177.584 -0.015 0.000 1.181 73 A CA 1.624 53.653 52.037 -0.014 0.000 0.627 73 A CB -0.287 18.707 19.000 -0.009 0.000 0.818 73 A HN 0.199 nan 8.150 nan 0.000 0.445 74 K N -0.457 119.931 120.400 -0.019 0.000 2.057 74 K HA 0.023 4.302 4.320 -0.069 0.000 0.206 74 K C 2.277 178.857 176.600 -0.033 0.000 1.050 74 K CA 0.966 57.237 56.287 -0.027 0.000 0.935 74 K CB -0.305 32.174 32.500 -0.036 0.000 0.715 74 K HN 0.427 nan 8.250 nan 0.000 0.439 75 A N 1.099 123.898 122.820 -0.034 0.000 1.972 75 A HA -0.140 4.139 4.320 -0.069 0.000 0.219 75 A C 2.043 179.619 177.584 -0.014 0.000 1.169 75 A CA 1.659 53.679 52.037 -0.028 0.000 0.635 75 A CB -0.447 18.539 19.000 -0.023 0.000 0.810 75 A HN 0.159 nan 8.150 nan 0.000 0.446 76 S N -0.394 115.299 115.700 -0.012 0.000 2.547 76 S HA -0.086 4.343 4.470 -0.069 0.000 0.235 76 S C 1.889 176.486 174.600 -0.006 0.000 0.980 76 S CA 1.483 59.680 58.200 -0.005 0.000 0.941 76 S CB -0.458 62.739 63.200 -0.005 0.000 0.763 76 S HN 0.913 nan 8.310 nan 0.000 0.532 77 T N -1.197 113.350 114.554 -0.011 0.000 3.081 77 T HA 0.187 4.495 4.350 -0.069 0.000 0.255 77 T C 0.560 175.252 174.700 -0.013 0.000 1.113 77 T CA -0.081 62.012 62.100 -0.012 0.000 1.082 77 T CB -0.232 68.627 68.868 -0.015 0.000 0.939 77 T HN 0.026 nan 8.240 nan 0.000 0.506 78 V N 2.219 122.124 119.914 -0.015 0.000 2.530 78 V HA 0.349 4.428 4.120 -0.069 0.000 0.282 78 V C 0.162 176.252 176.094 -0.007 0.000 1.048 78 V CA -0.697 61.593 62.300 -0.018 0.000 0.997 78 V CB 1.061 32.869 31.823 -0.025 0.000 0.987 78 V HN 0.409 nan 8.190 nan 0.000 0.477 79 K N 3.821 124.216 120.400 -0.007 0.000 2.274 79 K HA 0.756 5.035 4.320 -0.069 0.000 0.262 79 K C -0.681 175.918 176.600 -0.001 0.000 0.961 79 K CA -0.422 55.866 56.287 0.000 0.000 0.833 79 K CB 1.462 33.963 32.500 0.002 0.000 1.102 79 K HN 0.826 nan 8.250 nan 0.000 0.436 80 A N 4.176 127.000 122.820 0.006 0.000 2.386 80 A HA 0.494 4.773 4.320 -0.069 0.000 0.311 80 A C -1.328 176.268 177.584 0.019 0.000 1.068 80 A CA -0.946 51.093 52.037 0.005 0.000 0.743 80 A CB 1.025 20.023 19.000 -0.003 0.000 1.258 80 A HN 0.838 nan 8.150 nan 0.000 0.429 81 K N 1.751 122.164 120.400 0.023 0.000 2.156 81 K HA 0.710 4.988 4.320 -0.069 0.000 0.250 81 K C -1.166 175.456 176.600 0.037 0.000 0.955 81 K CA -0.777 55.526 56.287 0.028 0.000 0.855 81 K CB 1.294 33.807 32.500 0.022 0.000 1.101 81 K HN 0.357 nan 8.250 nan 0.000 0.434 82 L N 2.633 123.876 121.223 0.032 0.000 2.416 82 L HA 0.167 4.465 4.340 -0.069 0.000 0.272 82 L C -0.433 176.423 176.870 -0.023 0.000 1.161 82 L CA -0.262 54.587 54.840 0.015 0.000 0.845 82 L CB 0.416 42.481 42.059 0.009 0.000 1.119 82 L HN 0.620 nan 8.230 nan 0.000 0.464 83 L N 2.796 123.991 121.223 -0.046 0.000 2.395 83 L HA 0.335 4.633 4.340 -0.069 0.000 0.269 83 L C 0.623 177.400 176.870 -0.156 0.000 1.133 83 L CA 0.333 55.127 54.840 -0.076 0.000 0.812 83 L CB 1.178 43.194 42.059 -0.072 0.000 1.125 83 L HN 0.844 nan 8.230 nan 0.000 0.452 84 S N 1.308 116.926 115.700 -0.137 0.000 2.600 84 S HA 0.201 4.629 4.470 -0.069 0.000 0.265 84 S C 1.268 175.743 174.600 -0.209 0.000 1.325 84 S CA -0.664 57.437 58.200 -0.165 0.000 1.002 84 S CB 0.806 63.940 63.200 -0.111 0.000 0.921 84 S HN 0.334 nan 8.310 nan 0.000 0.554 85 V N 1.317 121.088 119.914 -0.238 0.000 2.332 85 V HA -0.179 3.900 4.120 -0.069 0.000 0.248 85 V C 2.781 178.759 176.094 -0.195 0.000 1.055 85 V CA 2.417 64.554 62.300 -0.271 0.000 1.038 85 V CB -1.319 30.296 31.823 -0.347 0.000 0.651 85 V HN 1.058 nan 8.190 nan 0.000 0.450 86 E N 0.262 120.374 120.200 -0.147 0.000 2.051 86 E HA -0.272 4.036 4.350 -0.069 0.000 0.192 86 E C 2.139 178.666 176.600 -0.122 0.000 0.991 86 E CA 1.765 58.095 56.400 -0.117 0.000 0.799 86 E CB -0.136 29.513 29.700 -0.085 0.000 0.748 86 E HN 0.716 nan 8.360 nan 0.000 0.449 87 E N 0.161 120.285 120.200 -0.127 0.000 2.051 87 E HA -0.211 4.098 4.350 -0.069 0.000 0.192 87 E C 2.077 178.565 176.600 -0.186 0.000 0.991 87 E CA 1.110 57.428 56.400 -0.137 0.000 0.799 87 E CB -0.200 29.429 29.700 -0.119 0.000 0.748 87 E HN 0.412 nan 8.360 nan 0.000 0.449 88 A N 0.650 123.354 122.820 -0.194 0.000 1.902 88 A HA -0.214 4.065 4.320 -0.069 0.000 0.217 88 A C 2.426 179.900 177.584 -0.182 0.000 1.181 88 A CA 1.329 53.240 52.037 -0.209 0.000 0.623 88 A CB -0.919 17.970 19.000 -0.186 0.000 0.818 88 A HN 0.391 nan 8.150 nan 0.000 0.443 89 C N -0.311 118.895 119.300 -0.157 0.000 2.413 89 C HA -0.061 4.357 4.460 -0.069 0.000 0.276 89 C C 2.516 177.426 174.990 -0.132 0.000 1.248 89 C CA 1.222 60.161 59.018 -0.131 0.000 1.742 89 C CB -0.760 26.907 27.740 -0.121 0.000 2.017 89 C HN 0.475 nan 8.230 nan 0.000 0.481 90 K N 0.775 121.097 120.400 -0.131 0.000 2.439 90 K HA 0.116 4.395 4.320 -0.069 0.000 0.197 90 K C 1.434 177.966 176.600 -0.113 0.000 1.041 90 K CA 0.696 56.918 56.287 -0.107 0.000 0.970 90 K CB -0.352 32.099 32.500 -0.083 0.000 0.773 90 K HN 0.549 nan 8.250 nan 0.000 0.479 91 L N 0.806 121.921 121.223 -0.181 0.000 2.591 91 L HA 0.017 4.316 4.340 -0.069 0.000 0.228 91 L C 0.341 177.111 176.870 -0.167 0.000 1.133 91 L CA 0.205 54.911 54.840 -0.223 0.000 0.880 91 L CB -0.051 41.763 42.059 -0.409 0.000 1.033 91 L HN -0.105 nan 8.230 nan 0.000 0.450 92 T N 1.644 116.101 114.554 -0.162 0.000 2.832 92 T HA 0.223 4.532 4.350 -0.069 0.000 0.296 92 T C -2.333 172.192 174.700 -0.291 0.000 0.968 92 T CA -1.182 60.813 62.100 -0.176 0.000 1.107 92 T CB 1.079 69.860 68.868 -0.146 0.000 0.916 92 T HN -0.149 nan 8.240 nan 0.000 0.517 93 P HA 0.135 nan 4.420 nan 0.000 0.265 93 P C -1.915 175.040 177.300 -0.576 0.000 1.193 93 P CA -1.348 61.429 63.100 -0.538 0.000 0.765 93 P CB 0.152 31.706 31.700 -0.244 0.000 0.823 94 P HA -0.157 nan 4.420 nan 0.000 0.218 94 P C 0.280 177.185 177.300 -0.659 0.000 1.146 94 P CA 1.691 64.365 63.100 -0.710 0.000 0.813 94 P CB -0.199 31.001 31.700 -0.833 0.000 0.778 95 H N -2.411 116.519 119.070 -0.234 0.000 2.487 95 H HA 0.289 4.803 4.556 -0.070 0.000 0.290 95 H C 0.470 175.713 175.328 -0.142 0.000 1.081 95 H CA -0.351 55.607 56.048 -0.151 0.000 1.116 95 H CB -0.033 29.658 29.762 -0.117 0.000 1.560 95 H HN -0.029 nan 8.280 nan 0.000 0.548 96 S N 1.252 116.886 115.700 -0.110 0.000 2.572 96 S HA 0.386 4.815 4.470 -0.069 0.000 0.279 96 S C 0.735 175.281 174.600 -0.089 0.000 1.341 96 S CA -0.587 57.545 58.200 -0.112 0.000 1.043 96 S CB 0.242 63.365 63.200 -0.128 0.000 0.887 96 S HN 0.524 nan 8.310 nan 0.000 0.516 97 A N 4.665 127.419 122.820 -0.110 0.000 2.546 97 A HA 0.226 4.505 4.320 -0.069 0.000 0.243 97 A C 0.620 178.178 177.584 -0.044 0.000 1.063 97 A CA -0.109 51.887 52.037 -0.068 0.000 0.757 97 A CB -0.219 18.735 19.000 -0.076 0.000 0.991 97 A HN 0.881 nan 8.150 nan 0.000 0.503 98 K N 2.188 122.556 120.400 -0.053 0.000 2.276 98 K HA 0.291 4.569 4.320 -0.069 0.000 0.259 98 K C 0.345 176.852 176.600 -0.155 0.000 1.001 98 K CA 0.087 56.307 56.287 -0.111 0.000 0.927 98 K CB 0.372 32.807 32.500 -0.107 0.000 0.969 98 K HN 0.451 nan 8.250 nan 0.000 0.490 99 S N 0.179 115.673 115.700 -0.342 0.000 2.592 99 S HA 0.071 4.500 4.470 -0.069 0.000 0.271 99 S C 0.583 174.975 174.600 -0.346 0.000 1.326 99 S CA -0.582 57.387 58.200 -0.385 0.000 1.024 99 S CB 0.653 63.322 63.200 -0.886 0.000 0.921 99 S HN 0.668 nan 8.310 nan 0.000 0.527 100 K N 2.228 122.401 120.400 -0.379 0.000 2.504 100 K HA 0.015 4.294 4.320 -0.069 0.000 0.195 100 K C -0.072 176.113 176.600 -0.692 0.000 1.036 100 K CA 0.973 56.924 56.287 -0.559 0.000 0.984 100 K CB -0.101 31.952 32.500 -0.745 0.000 0.788 100 K HN 0.592 nan 8.250 nan 0.000 0.488 101 F N 0.212 120.002 119.950 -0.266 0.000 2.750 101 F HA 0.264 4.749 4.527 -0.069 0.000 0.297 101 F C 0.989 176.710 175.800 -0.132 0.000 1.138 101 F CA -0.414 57.447 58.000 -0.231 0.000 1.346 101 F CB 0.871 39.609 39.000 -0.436 0.000 0.965 101 F HN 0.062 nan 8.300 nan 0.000 0.514 102 G N 0.567 109.334 108.800 -0.054 0.000 2.140 102 G HA2 -0.247 3.672 3.960 -0.069 0.000 0.211 102 G HA3 -0.247 3.672 3.960 -0.069 0.000 0.211 102 G C -0.445 174.543 174.900 0.146 0.000 1.013 102 G CA 0.001 45.124 45.100 0.039 0.000 0.705 102 G HN 0.553 nan 8.290 nan 0.000 0.508 103 Y N -2.684 117.611 120.300 -0.009 0.000 2.624 103 Y HA 0.756 5.265 4.550 -0.070 0.000 0.334 103 Y C 0.311 176.208 175.900 -0.004 0.000 1.155 103 Y CA -1.026 57.072 58.100 -0.004 0.000 1.046 103 Y CB 0.547 39.010 38.460 0.006 0.000 1.316 103 Y HN 0.717 nan 8.280 nan 0.000 0.457 104 G N -0.080 108.780 108.800 0.100 0.000 3.013 104 G HA2 0.549 4.468 3.960 -0.069 0.000 0.278 104 G HA3 0.549 4.468 3.960 -0.069 0.000 0.278 104 G C 0.226 175.166 174.900 0.067 0.000 1.353 104 G CA -0.787 44.316 45.100 0.004 0.000 1.043 104 G HN 1.221 nan 8.290 nan 0.000 0.523 105 A N -0.472 122.336 122.820 -0.020 0.000 1.972 105 A HA -0.005 4.273 4.320 -0.069 0.000 0.219 105 A C 2.129 179.660 177.584 -0.088 0.000 1.169 105 A CA 1.777 53.778 52.037 -0.060 0.000 0.635 105 A CB -0.329 18.589 19.000 -0.137 0.000 0.810 105 A HN 0.560 nan 8.150 nan 0.000 0.446 106 K N -0.424 119.921 120.400 -0.092 0.000 2.155 106 K HA -0.078 4.201 4.320 -0.069 0.000 0.203 106 K C 1.128 177.698 176.600 -0.051 0.000 1.052 106 K CA 1.100 57.325 56.287 -0.103 0.000 0.948 106 K CB -0.166 32.268 32.500 -0.110 0.000 0.728 106 K HN 0.416 nan 8.250 nan 0.000 0.448 107 D N 0.926 121.329 120.400 0.004 0.000 2.117 107 D HA -0.117 4.481 4.640 -0.069 0.000 0.198 107 D C 2.051 178.348 176.300 -0.004 0.000 0.982 107 D CA 0.864 54.879 54.000 0.024 0.000 0.828 107 D CB -0.207 40.656 40.800 0.105 0.000 0.967 107 D HN -0.089 nan 8.370 nan 0.000 0.464 108 V N 1.332 121.263 119.914 0.028 0.000 2.261 108 V HA -0.242 3.837 4.120 -0.069 0.000 0.246 108 V C 2.514 178.568 176.094 -0.066 0.000 1.047 108 V CA 1.638 63.928 62.300 -0.016 0.000 1.015 108 V CB -0.374 31.469 31.823 0.034 0.000 0.642 108 V HN 0.130 nan 8.190 nan 0.000 0.446 109 R N 0.397 120.846 120.500 -0.084 0.000 2.120 109 R HA -0.115 4.184 4.340 -0.069 0.000 0.234 109 R C 1.732 177.983 176.300 -0.082 0.000 1.123 109 R CA 1.428 57.465 56.100 -0.105 0.000 0.975 109 R CB -0.338 29.873 30.300 -0.149 0.000 0.866 109 R HN 0.539 nan 8.270 nan 0.000 0.446 110 N N 0.644 119.303 118.700 -0.069 0.000 2.398 110 N HA 0.067 4.765 4.740 -0.069 0.000 0.188 110 N C 0.135 175.613 175.510 -0.054 0.000 1.122 110 N CA 0.260 53.277 53.050 -0.055 0.000 0.866 110 N CB 0.240 38.699 38.487 -0.045 0.000 0.970 110 N HN 0.113 nan 8.380 nan 0.000 0.462 111 L N 0.715 121.898 121.223 -0.066 0.000 3.597 111 L HA -0.212 4.087 4.340 -0.069 0.000 0.440 111 L C 0.112 176.943 176.870 -0.065 0.000 1.277 111 L CA -0.062 54.735 54.840 -0.073 0.000 0.852 111 L CB -2.583 39.438 42.059 -0.064 0.000 1.708 111 L HN 0.159 nan 8.230 nan 0.000 0.885 112 S N -1.174 114.485 115.700 -0.068 0.000 2.572 112 S HA 0.328 4.757 4.470 -0.069 0.000 0.279 112 S C 1.503 176.058 174.600 -0.075 0.000 1.341 112 S CA -0.104 58.061 58.200 -0.058 0.000 1.043 112 S CB 1.753 64.927 63.200 -0.044 0.000 0.887 112 S HN 0.474 nan 8.310 nan 0.000 0.516 113 S N 2.968 118.639 115.700 -0.049 0.000 2.370 113 S HA -0.225 4.203 4.470 -0.069 0.000 0.226 113 S C 1.716 176.281 174.600 -0.058 0.000 1.033 113 S CA 1.244 59.420 58.200 -0.039 0.000 1.011 113 S CB -0.674 62.514 63.200 -0.020 0.000 0.852 113 S HN 0.850 nan 8.310 nan 0.000 0.457 114 K N 1.787 122.147 120.400 -0.067 0.000 2.032 114 K HA -0.074 4.204 4.320 -0.069 0.000 0.209 114 K C 2.402 178.848 176.600 -0.256 0.000 1.048 114 K CA 1.294 57.531 56.287 -0.084 0.000 0.927 114 K CB -0.621 31.865 32.500 -0.025 0.000 0.712 114 K HN 0.429 nan 8.250 nan 0.000 0.441 115 A N 0.518 123.090 122.820 -0.412 0.000 1.877 115 A HA -0.109 4.170 4.320 -0.069 0.000 0.216 115 A C 2.257 179.572 177.584 -0.449 0.000 1.186 115 A CA 1.662 53.204 52.037 -0.825 0.000 0.620 115 A CB -0.689 17.980 19.000 -0.552 0.000 0.822 115 A HN 0.180 nan 8.150 nan 0.000 0.443 116 V N 1.058 120.826 119.914 -0.243 0.000 2.343 116 V HA -0.259 3.820 4.120 -0.069 0.000 0.247 116 V C 2.308 178.365 176.094 -0.061 0.000 1.051 116 V CA 2.142 64.339 62.300 -0.172 0.000 1.036 116 V CB -1.033 30.739 31.823 -0.085 0.000 0.654 116 V HN 0.542 nan 8.190 nan 0.000 0.451 117 N N -0.216 118.486 118.700 0.004 0.000 2.120 117 N HA -0.198 4.501 4.740 -0.069 0.000 0.188 117 N C 1.849 177.392 175.510 0.055 0.000 1.024 117 N CA 1.871 54.967 53.050 0.077 0.000 0.852 117 N CB -0.555 37.956 38.487 0.039 0.000 1.003 117 N HN 0.696 nan 8.380 nan 0.000 0.424 118 H N 0.675 119.680 119.070 -0.108 0.000 2.353 118 H HA 0.110 4.624 4.556 -0.069 0.000 0.300 118 H C 2.040 177.336 175.328 -0.053 0.000 1.090 118 H CA 1.357 57.357 56.048 -0.080 0.000 1.327 118 H CB -0.306 29.425 29.762 -0.051 0.000 1.383 118 H HN 0.135 nan 8.280 nan 0.000 0.508 119 I N -0.398 120.063 120.570 -0.181 0.000 2.226 119 I HA -0.312 3.816 4.170 -0.069 0.000 0.245 119 I C 2.135 178.155 176.117 -0.163 0.000 1.100 119 I CA 1.691 62.868 61.300 -0.206 0.000 1.374 119 I CB -0.419 37.448 38.000 -0.221 0.000 1.057 119 I HN 0.411 nan 8.210 nan 0.000 0.413 120 H N 0.083 119.107 119.070 -0.076 0.000 2.352 120 H HA -0.180 4.335 4.556 -0.069 0.000 0.299 120 H C 2.559 177.891 175.328 0.006 0.000 1.097 120 H CA 1.928 57.968 56.048 -0.014 0.000 1.311 120 H CB -0.051 29.692 29.762 -0.032 0.000 1.377 120 H HN 0.401 nan 8.280 nan 0.000 0.504 121 S N 0.024 115.743 115.700 0.033 0.000 2.368 121 S HA -0.134 4.294 4.470 -0.069 0.000 0.224 121 S C 2.297 176.834 174.600 -0.104 0.000 1.029 121 S CA 1.193 59.367 58.200 -0.043 0.000 0.988 121 S CB -0.737 62.416 63.200 -0.078 0.000 0.838 121 S HN 0.161 nan 8.310 nan 0.000 0.462 122 V N 0.985 120.768 119.914 -0.219 0.000 2.295 122 V HA -0.151 3.927 4.120 -0.069 0.000 0.246 122 V C 2.253 178.337 176.094 -0.016 0.000 1.049 122 V CA 1.909 64.105 62.300 -0.173 0.000 1.024 122 V CB -1.120 30.574 31.823 -0.214 0.000 0.648 122 V HN 0.706 nan 8.190 nan 0.000 0.447 123 W N 1.349 122.578 121.300 -0.119 0.000 2.335 123 W HA -0.249 4.370 4.660 -0.069 0.000 0.311 123 W C 2.565 179.057 176.519 -0.045 0.000 1.213 123 W CA 2.359 59.664 57.345 -0.066 0.000 1.274 123 W CB -0.160 29.275 29.460 -0.042 0.000 1.148 123 W HN 0.234 nan 8.180 nan 0.000 0.498 124 K N 0.568 121.013 120.400 0.075 0.000 2.103 124 K HA -0.272 4.006 4.320 -0.069 0.000 0.207 124 K C 1.706 178.238 176.600 -0.114 0.000 1.048 124 K CA 2.265 58.536 56.287 -0.026 0.000 0.930 124 K CB -0.574 31.947 32.500 0.035 0.000 0.716 124 K HN 0.049 nan 8.250 nan 0.000 0.444 125 D N 0.199 120.536 120.400 -0.104 0.000 2.144 125 D HA -0.133 4.466 4.640 -0.069 0.000 0.199 125 D C 1.970 178.174 176.300 -0.160 0.000 0.984 125 D CA 0.929 54.861 54.000 -0.113 0.000 0.834 125 D CB 0.083 40.825 40.800 -0.096 0.000 0.955 125 D HN 0.198 nan 8.370 nan 0.000 0.465 126 L N 0.008 121.093 121.223 -0.230 0.000 2.083 126 L HA -0.154 4.145 4.340 -0.069 0.000 0.209 126 L C 2.440 179.118 176.870 -0.320 0.000 1.083 126 L CA 0.678 55.341 54.840 -0.295 0.000 0.752 126 L CB -0.358 41.449 42.059 -0.420 0.000 0.899 126 L HN 0.239 nan 8.230 nan 0.000 0.433 127 L N -0.928 120.069 121.223 -0.377 0.000 2.109 127 L HA -0.132 4.167 4.340 -0.069 0.000 0.207 127 L C 2.514 179.281 176.870 -0.171 0.000 1.086 127 L CA 0.969 55.630 54.840 -0.297 0.000 0.760 127 L CB -0.392 41.491 42.059 -0.292 0.000 0.910 127 L HN 0.286 nan 8.230 nan 0.000 0.437 128 E N -0.813 119.303 120.200 -0.141 0.000 2.318 128 E HA -0.028 4.280 4.350 -0.069 0.000 0.193 128 E C 0.094 176.646 176.600 -0.079 0.000 0.998 128 E CA 0.403 56.749 56.400 -0.091 0.000 0.859 128 E CB 0.293 29.949 29.700 -0.072 0.000 0.812 128 E HN 0.250 nan 8.360 nan 0.000 0.492 129 D N 0.216 120.560 120.400 -0.093 0.000 2.696 129 D HA 0.076 4.675 4.640 -0.069 0.000 0.251 129 D C -0.127 176.123 176.300 -0.084 0.000 1.188 129 D CA -0.269 53.686 54.000 -0.074 0.000 0.876 129 D CB 1.367 42.128 40.800 -0.064 0.000 1.334 129 D HN -0.104 nan 8.370 nan 0.000 0.540 130 T N 0.414 114.927 114.554 -0.068 0.000 3.228 130 T HA 0.268 4.577 4.350 -0.069 0.000 0.278 130 T C 0.896 175.567 174.700 -0.048 0.000 1.014 130 T CA -0.116 61.943 62.100 -0.067 0.000 0.904 130 T CB 0.100 68.932 68.868 -0.061 0.000 1.110 130 T HN 0.129 nan 8.240 nan 0.000 0.541 131 V N -0.169 119.721 119.914 -0.040 0.000 3.058 131 V HA 0.216 4.294 4.120 -0.069 0.000 0.233 131 V C 1.023 177.108 176.094 -0.015 0.000 1.255 131 V CA 0.165 62.451 62.300 -0.024 0.000 1.267 131 V CB -0.160 31.651 31.823 -0.020 0.000 1.049 131 V HN 0.438 nan 8.190 nan 0.000 0.486 132 T N 4.215 118.759 114.554 -0.017 0.000 2.817 132 T HA 0.211 4.520 4.350 -0.069 0.000 0.295 132 T C -2.451 172.251 174.700 0.003 0.000 0.958 132 T CA -0.484 61.614 62.100 -0.003 0.000 1.157 132 T CB 0.682 69.547 68.868 -0.005 0.000 0.898 132 T HN 0.179 nan 8.240 nan 0.000 0.536 133 P HA 0.133 nan 4.420 nan 0.000 0.265 133 P C -0.204 177.105 177.300 0.014 0.000 1.193 133 P CA -0.055 63.067 63.100 0.037 0.000 0.765 133 P CB 0.335 32.106 31.700 0.118 0.000 0.823 134 I N 2.582 123.143 120.570 -0.014 0.000 2.365 134 I HA 0.145 4.273 4.170 -0.069 0.000 0.291 134 I C 0.932 177.043 176.117 -0.010 0.000 1.004 134 I CA -0.482 60.814 61.300 -0.008 0.000 1.311 134 I CB 0.661 38.646 38.000 -0.025 0.000 1.401 134 I HN 0.273 nan 8.210 nan 0.000 0.491 135 D N 4.509 124.918 120.400 0.015 0.000 2.399 135 D HA 0.164 4.762 4.640 -0.069 0.000 0.241 135 D C -0.277 176.001 176.300 -0.037 0.000 1.133 135 D CA 0.322 54.318 54.000 -0.006 0.000 0.890 135 D CB 0.882 41.694 40.800 0.019 0.000 1.201 135 D HN 0.625 nan 8.370 nan 0.000 0.432 136 T N -0.881 113.622 114.554 -0.086 0.000 2.906 136 T HA 0.585 4.894 4.350 -0.069 0.000 0.295 136 T C -0.282 174.278 174.700 -0.232 0.000 1.075 136 T CA -0.925 61.084 62.100 -0.152 0.000 1.005 136 T CB 1.445 70.244 68.868 -0.115 0.000 1.136 136 T HN 0.170 nan 8.240 nan 0.000 0.498 137 T N 2.285 116.551 114.554 -0.479 0.000 2.837 137 T HA 0.576 4.885 4.350 -0.069 0.000 0.285 137 T C -0.345 174.102 174.700 -0.423 0.000 0.984 137 T CA -0.598 61.183 62.100 -0.532 0.000 1.049 137 T CB 0.640 68.985 68.868 -0.872 0.000 0.947 137 T HN 0.707 nan 8.240 nan 0.000 0.472 138 I N 4.127 124.603 120.570 -0.156 0.000 2.404 138 I HA 0.521 4.650 4.170 -0.069 0.000 0.293 138 I C -1.001 175.141 176.117 0.040 0.000 0.992 138 I CA -0.817 60.479 61.300 -0.007 0.000 1.149 138 I CB 0.760 38.809 38.000 0.082 0.000 1.315 138 I HN 0.409 nan 8.210 nan 0.000 0.446 139 M N 6.114 125.783 119.600 0.116 0.000 2.619 139 M HA 0.520 4.958 4.480 -0.069 0.000 0.297 139 M C -0.614 175.748 176.300 0.103 0.000 1.229 139 M CA -0.643 54.733 55.300 0.125 0.000 0.860 139 M CB 1.827 34.553 32.600 0.209 0.000 1.741 139 M HN 0.584 nan 8.290 nan 0.000 0.462 140 A N 1.858 124.721 122.820 0.072 0.000 2.289 140 A HA 0.521 4.799 4.320 -0.069 0.000 0.298 140 A C -0.150 177.473 177.584 0.066 0.000 1.208 140 A CA -0.528 51.544 52.037 0.059 0.000 0.845 140 A CB 0.248 19.270 19.000 0.036 0.000 1.125 140 A HN 0.753 nan 8.150 nan 0.000 0.517 141 K N 1.861 122.304 120.400 0.071 0.000 2.295 141 K HA 0.114 4.392 4.320 -0.069 0.000 0.270 141 K C -0.614 176.004 176.600 0.030 0.000 1.011 141 K CA 0.188 56.507 56.287 0.052 0.000 0.953 141 K CB 0.510 33.048 32.500 0.063 0.000 0.956 141 K HN 0.764 nan 8.250 nan 0.000 0.477 142 N N 2.624 121.313 118.700 -0.019 0.000 2.609 142 N HA 0.104 4.803 4.740 -0.069 0.000 0.234 142 N C -1.235 174.165 175.510 -0.184 0.000 1.001 142 N CA -0.352 52.651 53.050 -0.078 0.000 0.926 142 N CB 0.994 39.429 38.487 -0.086 0.000 1.130 142 N HN 0.404 nan 8.380 nan 0.000 0.510 143 E N 0.786 120.868 120.200 -0.197 0.000 2.277 143 E HA 0.470 4.778 4.350 -0.069 0.000 0.266 143 E C -0.829 175.373 176.600 -0.663 0.000 0.901 143 E CA -1.020 55.135 56.400 -0.408 0.000 0.782 143 E CB 2.483 31.983 29.700 -0.334 0.000 1.228 143 E HN 0.074 nan 8.360 nan 0.000 0.424 144 V N 2.893 122.264 119.914 -0.905 0.000 2.427 144 V HA 0.461 4.540 4.120 -0.069 0.000 0.286 144 V C -0.822 174.599 176.094 -1.121 0.000 1.034 144 V CA -0.270 61.507 62.300 -0.870 0.000 0.893 144 V CB 0.182 31.628 31.823 -0.628 0.000 0.982 144 V HN 0.502 nan 8.190 nan 0.000 0.452 145 F N 2.169 121.773 119.950 -0.575 0.000 2.675 145 F HA 0.591 5.077 4.527 -0.069 0.000 0.324 145 F C 0.116 175.719 175.800 -0.328 0.000 1.106 145 F CA -0.765 56.977 58.000 -0.429 0.000 0.970 145 F CB 1.285 40.029 39.000 -0.428 0.000 1.385 145 F HN 0.508 nan 8.300 nan 0.000 0.489 146 C N 2.818 122.207 119.300 0.149 0.000 2.365 146 C HA 0.766 5.185 4.460 -0.069 0.000 0.351 146 C C 0.163 175.359 174.990 0.343 0.000 1.240 146 C CA -0.718 58.425 59.018 0.208 0.000 2.062 146 C CB -0.184 27.641 27.740 0.142 0.000 2.387 146 C HN 0.705 nan 8.230 nan 0.000 0.537 147 V N 4.999 125.153 119.914 0.400 0.000 2.901 147 V HA 0.340 4.419 4.120 -0.069 0.000 0.307 147 V C 0.066 176.259 176.094 0.165 0.000 1.084 147 V CA 0.268 62.753 62.300 0.309 0.000 1.184 147 V CB -0.074 31.847 31.823 0.163 0.000 0.941 147 V HN 1.310 nan 8.190 nan 0.000 0.493 155 K N 3.324 123.736 120.400 0.020 0.000 2.298 155 K HA 0.251 4.530 4.320 -0.069 0.000 0.280 155 K C -2.048 174.569 176.600 0.029 0.000 1.032 155 K CA -1.463 54.799 56.287 -0.042 0.000 0.958 155 K CB 0.483 32.828 32.500 -0.257 0.000 0.978 155 K HN 0.245 nan 8.250 nan 0.000 0.472 156 P HA 0.026 nan 4.420 nan 0.000 0.274 156 P C -0.769 176.567 177.300 0.059 0.000 1.237 156 P CA -0.428 62.689 63.100 0.028 0.000 0.793 156 P CB 0.637 32.337 31.700 0.000 0.000 0.977 157 A N 3.163 126.028 122.820 0.074 0.000 2.483 157 A HA 0.105 4.383 4.320 -0.069 0.000 0.238 157 A C 0.665 178.297 177.584 0.079 0.000 1.070 157 A CA -0.047 52.048 52.037 0.096 0.000 0.770 157 A CB -0.266 18.778 19.000 0.074 0.000 1.008 157 A HN 0.459 nan 8.150 nan 0.000 0.497 158 R N 0.313 120.877 120.500 0.107 0.000 2.560 158 R HA 0.421 4.719 4.340 -0.069 0.000 0.270 158 R C -1.044 175.313 176.300 0.096 0.000 1.074 158 R CA -0.760 55.403 56.100 0.105 0.000 1.140 158 R CB 0.337 30.716 30.300 0.132 0.000 1.073 158 R HN 0.459 nan 8.270 nan 0.000 0.527 159 L N 2.383 123.668 121.223 0.102 0.000 2.309 159 L HA 0.428 4.726 4.340 -0.069 0.000 0.282 159 L C -0.212 176.749 176.870 0.151 0.000 1.036 159 L CA -0.630 54.275 54.840 0.108 0.000 0.806 159 L CB 1.042 43.153 42.059 0.088 0.000 1.220 159 L HN 0.489 nan 8.230 nan 0.000 0.429 160 I N 3.084 123.757 120.570 0.173 0.000 2.404 160 I HA 0.617 4.745 4.170 -0.069 0.000 0.293 160 I C -0.880 175.404 176.117 0.279 0.000 0.992 160 I CA -0.323 61.114 61.300 0.229 0.000 1.149 160 I CB 1.776 39.911 38.000 0.226 0.000 1.315 160 I HN 0.225 nan 8.210 nan 0.000 0.446 161 V N 8.730 128.811 119.914 0.280 0.000 2.483 161 V HA 0.583 4.661 4.120 -0.069 0.000 0.297 161 V C -0.889 175.366 176.094 0.268 0.000 1.027 161 V CA -0.493 61.922 62.300 0.191 0.000 0.855 161 V CB 1.145 33.059 31.823 0.152 0.000 0.995 161 V HN 0.594 nan 8.190 nan 0.000 0.424 162 F N 5.021 125.016 119.950 0.074 0.000 2.608 162 F HA 0.937 5.424 4.527 -0.068 0.000 0.309 162 F C -3.052 172.787 175.800 0.065 0.000 1.103 162 F CA -2.558 55.486 58.000 0.073 0.000 0.954 162 F CB 1.769 40.807 39.000 0.064 0.000 1.267 162 F HN 0.310 nan 8.300 nan 0.000 0.444 163 P HA 0.184 nan 4.420 nan 0.000 0.282 163 P C -1.039 176.394 177.300 0.221 0.000 1.287 163 P CA -0.144 63.033 63.100 0.128 0.000 0.792 163 P CB 1.156 32.934 31.700 0.131 0.000 1.163 164 D N -0.962 119.548 120.400 0.183 0.000 2.382 164 D HA -0.033 4.565 4.640 -0.069 0.000 0.240 164 D C 1.368 177.804 176.300 0.226 0.000 1.146 164 D CA -0.318 53.813 54.000 0.218 0.000 0.897 164 D CB 0.261 41.236 40.800 0.292 0.000 1.197 164 D HN 0.097 nan 8.370 nan 0.000 0.432 165 L N 3.455 124.786 121.223 0.181 0.000 2.051 165 L HA -0.076 4.223 4.340 -0.069 0.000 0.214 165 L C 2.051 179.060 176.870 0.232 0.000 1.076 165 L CA 2.678 57.611 54.840 0.155 0.000 0.758 165 L CB -1.173 40.922 42.059 0.060 0.000 0.890 165 L HN 0.673 nan 8.230 nan 0.000 0.433 166 G N -1.250 107.763 108.800 0.355 0.000 2.446 166 G HA2 -0.238 3.681 3.960 -0.069 0.000 0.217 166 G HA3 -0.238 3.681 3.960 -0.069 0.000 0.217 166 G C 1.553 176.561 174.900 0.180 0.000 1.168 166 G CA 1.208 46.526 45.100 0.363 0.000 0.771 166 G HN 0.375 nan 8.290 nan 0.000 0.551 167 V N 0.743 120.763 119.914 0.176 0.000 2.343 167 V HA -0.169 3.910 4.120 -0.069 0.000 0.247 167 V C 2.934 179.109 176.094 0.135 0.000 1.051 167 V CA 1.961 64.338 62.300 0.129 0.000 1.036 167 V CB -0.467 31.426 31.823 0.117 0.000 0.654 167 V HN 0.339 nan 8.190 nan 0.000 0.451 168 R N -0.326 120.261 120.500 0.145 0.000 2.105 168 R HA -0.128 4.170 4.340 -0.069 0.000 0.239 168 R C 2.221 178.575 176.300 0.090 0.000 1.135 168 R CA 1.481 57.656 56.100 0.125 0.000 0.967 168 R CB -0.619 29.747 30.300 0.110 0.000 0.861 168 R HN 0.428 nan 8.270 nan 0.000 0.442 169 V N 0.369 120.329 119.914 0.076 0.000 2.358 169 V HA -0.278 3.801 4.120 -0.069 0.000 0.246 169 V C 2.476 178.587 176.094 0.029 0.000 1.047 169 V CA 1.514 63.827 62.300 0.021 0.000 1.035 169 V CB -0.427 31.397 31.823 0.002 0.000 0.658 169 V HN 0.447 nan 8.190 nan 0.000 0.452 170 C N -0.079 119.282 119.300 0.100 0.000 2.440 170 C HA -0.124 4.294 4.460 -0.069 0.000 0.278 170 C C 2.650 177.796 174.990 0.260 0.000 1.295 170 C CA 0.777 59.931 59.018 0.226 0.000 1.738 170 C CB -0.992 26.948 27.740 0.334 0.000 1.987 170 C HN 0.623 nan 8.230 nan 0.000 0.492 171 E N 0.937 121.251 120.200 0.190 0.000 2.085 171 E HA -0.232 4.076 4.350 -0.069 0.000 0.194 171 E C 2.124 178.830 176.600 0.176 0.000 0.994 171 E CA 1.233 57.757 56.400 0.206 0.000 0.801 171 E CB -0.140 29.692 29.700 0.221 0.000 0.743 171 E HN 0.642 nan 8.360 nan 0.000 0.453 172 K N 0.399 120.867 120.400 0.113 0.000 2.026 172 K HA -0.109 4.170 4.320 -0.069 0.000 0.208 172 K C 2.217 178.856 176.600 0.065 0.000 1.048 172 K CA 1.387 57.721 56.287 0.077 0.000 0.929 172 K CB -0.132 32.334 32.500 -0.056 0.000 0.713 172 K HN 0.099 nan 8.250 nan 0.000 0.439 173 M N 0.343 119.940 119.600 -0.006 0.000 2.106 173 M HA -0.214 4.224 4.480 -0.069 0.000 0.259 173 M C 2.422 178.747 176.300 0.040 0.000 1.068 173 M CA 1.855 57.091 55.300 -0.106 0.000 1.100 173 M CB -0.375 31.974 32.600 -0.418 0.000 1.351 173 M HN 0.269 nan 8.290 nan 0.000 0.404 174 A N -0.653 122.300 122.820 0.222 0.000 1.930 174 A HA 0.033 4.311 4.320 -0.069 0.000 0.215 174 A C 1.835 179.508 177.584 0.150 0.000 1.176 174 A CA 1.168 53.382 52.037 0.295 0.000 0.632 174 A CB -0.161 19.049 19.000 0.351 0.000 0.819 174 A HN 0.500 nan 8.150 nan 0.000 0.445 175 L N -3.158 118.139 121.223 0.123 0.000 3.039 175 L HA 0.199 4.498 4.340 -0.069 0.000 0.269 175 L C 1.814 178.714 176.870 0.049 0.000 1.169 175 L CA 0.004 54.862 54.840 0.031 0.000 0.986 175 L CB 0.125 42.178 42.059 -0.011 0.000 1.377 175 L HN 0.436 nan 8.230 nan 0.000 0.575 176 Y N 1.453 121.755 120.300 0.004 0.000 2.128 176 Y HA -0.325 4.183 4.550 -0.071 0.000 0.284 176 Y C 2.211 178.127 175.900 0.027 0.000 1.154 176 Y CA 2.255 60.369 58.100 0.023 0.000 1.149 176 Y CB 0.067 38.523 38.460 -0.006 0.000 0.976 176 Y HN 0.216 nan 8.280 nan 0.000 0.505 177 D N -0.721 119.683 120.400 0.007 0.000 2.117 177 D HA -0.174 4.425 4.640 -0.069 0.000 0.197 177 D C 2.276 178.502 176.300 -0.124 0.000 0.987 177 D CA 1.554 55.509 54.000 -0.075 0.000 0.829 177 D CB -0.278 40.530 40.800 0.013 0.000 0.961 177 D HN 0.250 nan 8.370 nan 0.000 0.460 178 V N 0.507 120.357 119.914 -0.105 0.000 2.255 178 V HA -0.240 3.838 4.120 -0.069 0.000 0.247 178 V C 2.670 178.651 176.094 -0.188 0.000 1.051 178 V CA 1.926 64.142 62.300 -0.139 0.000 1.018 178 V CB -0.740 30.969 31.823 -0.190 0.000 0.641 178 V HN 0.339 nan 8.190 nan 0.000 0.445 179 V N -2.650 117.134 119.914 -0.217 0.000 3.141 179 V HA -0.059 4.019 4.120 -0.069 0.000 0.265 179 V C 1.963 177.902 176.094 -0.258 0.000 1.126 179 V CA 1.980 64.147 62.300 -0.221 0.000 1.141 179 V CB -0.265 31.456 31.823 -0.170 0.000 0.743 179 V HN 0.451 nan 8.190 nan 0.000 0.492 180 S N 0.185 115.724 115.700 -0.270 0.000 2.478 180 S HA 0.040 4.468 4.470 -0.069 0.000 0.222 180 S C 1.799 176.289 174.600 -0.184 0.000 1.008 180 S CA 1.269 59.319 58.200 -0.249 0.000 0.928 180 S CB 0.146 63.135 63.200 -0.352 0.000 0.781 180 S HN 0.781 nan 8.310 nan 0.000 0.518 181 T N 1.331 115.776 114.554 -0.182 0.000 3.058 181 T HA 0.282 4.591 4.350 -0.069 0.000 0.247 181 T C 1.644 176.236 174.700 -0.180 0.000 0.987 181 T CA -0.148 61.865 62.100 -0.145 0.000 1.062 181 T CB -0.176 68.632 68.868 -0.100 0.000 1.048 181 T HN 0.170 nan 8.240 nan 0.000 0.468 182 L N 2.096 123.211 121.223 -0.180 0.000 2.046 182 L HA 0.018 4.316 4.340 -0.069 0.000 0.208 182 L C -1.028 175.678 176.870 -0.273 0.000 1.077 182 L CA 1.455 56.196 54.840 -0.165 0.000 0.747 182 L CB -0.826 41.186 42.059 -0.078 0.000 0.896 182 L HN 0.114 nan 8.230 nan 0.000 0.432 183 P HA -0.246 nan 4.420 nan 0.000 0.215 183 P C 1.347 178.212 177.300 -0.724 0.000 1.157 183 P CA 1.392 64.056 63.100 -0.727 0.000 0.874 183 P CB -0.201 30.679 31.700 -1.367 0.000 0.790 184 Q N 0.022 119.438 119.800 -0.640 0.000 2.167 184 Q HA -0.094 4.204 4.340 -0.069 0.000 0.202 184 Q C 1.927 177.800 176.000 -0.212 0.000 0.970 184 Q CA 1.357 56.974 55.803 -0.310 0.000 0.855 184 Q CB -0.669 27.987 28.738 -0.138 0.000 0.911 184 Q HN 0.077 nan 8.270 nan 0.000 0.438 185 V N 0.094 119.888 119.914 -0.200 0.000 2.358 185 V HA -0.206 3.873 4.120 -0.069 0.000 0.246 185 V C 2.523 178.531 176.094 -0.144 0.000 1.047 185 V CA 1.454 63.673 62.300 -0.136 0.000 1.035 185 V CB -0.486 31.274 31.823 -0.106 0.000 0.658 185 V HN 0.132 nan 8.190 nan 0.000 0.452 186 V N -0.664 119.133 119.914 -0.195 0.000 2.379 186 V HA -0.188 3.891 4.120 -0.069 0.000 0.245 186 V C 2.030 177.963 176.094 -0.269 0.000 1.044 186 V CA 2.164 64.347 62.300 -0.196 0.000 1.036 186 V CB -0.430 31.269 31.823 -0.208 0.000 0.664 186 V HN 0.481 nan 8.190 nan 0.000 0.453 187 M N -1.354 118.020 119.600 -0.375 0.000 2.337 187 M HA 0.384 4.822 4.480 -0.069 0.000 0.256 187 M C 1.431 177.605 176.300 -0.209 0.000 1.075 187 M CA 0.720 55.724 55.300 -0.494 0.000 1.024 187 M CB 0.627 32.794 32.600 -0.721 0.000 1.429 187 M HN 0.438 nan 8.290 nan 0.000 0.497 188 G N 1.737 110.449 108.800 -0.148 0.000 2.611 188 G HA2 -0.397 3.522 3.960 -0.069 0.000 0.301 188 G HA3 -0.397 3.522 3.960 -0.069 0.000 0.301 188 G C 0.852 175.701 174.900 -0.085 0.000 1.233 188 G CA 0.879 45.932 45.100 -0.077 0.000 0.993 188 G HN 0.531 nan 8.290 nan 0.000 0.553 189 S N -0.631 115.040 115.700 -0.048 0.000 2.469 189 S HA 0.065 4.494 4.470 -0.069 0.000 0.238 189 S C 2.210 176.625 174.600 -0.308 0.000 0.998 189 S CA 1.965 60.079 58.200 -0.143 0.000 0.957 189 S CB -0.110 63.091 63.200 0.002 0.000 0.764 189 S HN 1.007 nan 8.310 nan 0.000 0.514 190 S N 0.268 115.916 115.700 -0.086 0.000 2.481 190 S HA 0.106 4.535 4.470 -0.069 0.000 0.231 190 S C 0.268 174.830 174.600 -0.063 0.000 0.996 190 S CA -0.042 58.157 58.200 -0.002 0.000 0.942 190 S CB -0.431 62.877 63.200 0.179 0.000 0.768 190 S HN 0.707 nan 8.310 nan 0.000 0.520 191 Y N 2.963 123.089 120.300 -0.290 0.000 2.587 191 Y HA 0.425 4.935 4.550 -0.067 0.000 0.344 191 Y C 1.263 176.908 175.900 -0.424 0.000 1.061 191 Y CA -1.287 56.616 58.100 -0.329 0.000 1.370 191 Y CB 0.064 38.335 38.460 -0.315 0.000 1.163 191 Y HN 0.049 nan 8.280 nan 0.000 0.527 192 G N 4.564 112.881 108.800 -0.804 0.000 2.421 192 G HA2 -0.247 3.671 3.960 -0.069 0.000 0.217 192 G HA3 -0.247 3.671 3.960 -0.069 0.000 0.217 192 G C 1.018 175.349 174.900 -0.949 0.000 1.143 192 G CA 0.224 44.866 45.100 -0.763 0.000 0.784 192 G HN 0.639 nan 8.290 nan 0.000 0.541 193 F N 1.301 120.502 119.950 -1.249 0.000 2.802 193 F HA 0.071 4.553 4.527 -0.074 0.000 0.300 193 F C 2.762 178.285 175.800 -0.461 0.000 1.168 193 F CA 0.725 58.122 58.000 -1.005 0.000 1.433 193 F CB -0.038 38.375 39.000 -0.978 0.000 1.115 193 F HN 0.362 nan 8.300 nan 0.000 0.582 194 Q N -0.771 118.733 119.800 -0.493 0.000 2.472 194 Q HA -0.070 4.229 4.340 -0.069 0.000 0.208 194 Q C -0.686 175.185 176.000 -0.216 0.000 0.958 194 Q CA 0.721 56.361 55.803 -0.272 0.000 0.932 194 Q CB -0.235 28.262 28.738 -0.401 0.000 1.007 194 Q HN 0.270 nan 8.270 nan 0.000 0.508 195 Y N 1.711 122.009 120.300 -0.002 0.000 2.341 195 Y HA 0.309 4.812 4.550 -0.078 0.000 0.337 195 Y C 0.494 176.221 175.900 -0.288 0.000 1.014 195 Y CA -1.646 56.393 58.100 -0.101 0.000 1.111 195 Y CB 1.568 39.935 38.460 -0.155 0.000 1.194 195 Y HN 0.108 nan 8.280 nan 0.000 0.462 196 S N 2.847 118.275 115.700 -0.454 0.000 2.596 196 S HA 0.151 4.579 4.470 -0.069 0.000 0.260 196 S C -1.947 172.362 174.600 -0.484 0.000 1.336 196 S CA -0.894 56.642 58.200 -1.105 0.000 0.993 196 S CB 0.983 63.705 63.200 -0.797 0.000 0.923 196 S HN 0.443 nan 8.310 nan 0.000 0.567 197 P HA -0.043 nan 4.420 nan 0.000 0.215 197 P C 1.713 178.955 177.300 -0.096 0.000 1.157 197 P CA 1.841 64.837 63.100 -0.172 0.000 0.874 197 P CB -0.522 31.128 31.700 -0.084 0.000 0.790 198 G N -0.642 108.092 108.800 -0.110 0.000 2.408 198 G HA2 -0.252 3.666 3.960 -0.069 0.000 0.217 198 G HA3 -0.252 3.666 3.960 -0.069 0.000 0.217 198 G C 1.528 176.382 174.900 -0.077 0.000 1.150 198 G CA 0.504 45.579 45.100 -0.041 0.000 0.776 198 G HN 0.309 nan 8.290 nan 0.000 0.542 199 Q N -0.488 119.243 119.800 -0.116 0.000 2.119 199 Q HA -0.011 4.288 4.340 -0.069 0.000 0.201 199 Q C 2.599 178.417 176.000 -0.304 0.000 0.972 199 Q CA 0.970 56.694 55.803 -0.132 0.000 0.847 199 Q CB -0.144 28.595 28.738 0.003 0.000 0.903 199 Q HN 0.442 nan 8.270 nan 0.000 0.433 200 R N 0.327 120.683 120.500 -0.241 0.000 2.081 200 R HA -0.143 4.155 4.340 -0.069 0.000 0.235 200 R C 2.085 178.286 176.300 -0.165 0.000 1.131 200 R CA 1.242 57.191 56.100 -0.252 0.000 0.960 200 R CB -0.149 30.105 30.300 -0.077 0.000 0.856 200 R HN 0.106 nan 8.270 nan 0.000 0.436 201 V N 1.272 121.116 119.914 -0.117 0.000 2.295 201 V HA -0.250 3.828 4.120 -0.069 0.000 0.246 201 V C 2.350 178.362 176.094 -0.136 0.000 1.049 201 V CA 2.262 64.497 62.300 -0.110 0.000 1.024 201 V CB -0.563 31.235 31.823 -0.042 0.000 0.648 201 V HN 0.496 nan 8.190 nan 0.000 0.447 202 E N -0.444 119.691 120.200 -0.108 0.000 2.051 202 E HA -0.278 4.031 4.350 -0.069 0.000 0.192 202 E C 2.130 178.667 176.600 -0.105 0.000 0.991 202 E CA 1.729 58.076 56.400 -0.089 0.000 0.799 202 E CB -0.237 29.428 29.700 -0.058 0.000 0.748 202 E HN 0.529 nan 8.360 nan 0.000 0.449 203 F N 1.239 121.001 119.950 -0.313 0.000 2.095 203 F HA -0.178 4.306 4.527 -0.073 0.000 0.298 203 F C 1.920 177.598 175.800 -0.202 0.000 1.104 203 F CA 1.429 59.242 58.000 -0.311 0.000 1.232 203 F CB -0.280 38.375 39.000 -0.575 0.000 0.987 203 F HN 0.019 nan 8.300 nan 0.000 0.475 204 L N -0.878 120.192 121.223 -0.255 0.000 2.046 204 L HA -0.216 4.082 4.340 -0.069 0.000 0.208 204 L C 2.371 179.072 176.870 -0.281 0.000 1.077 204 L CA 1.048 55.712 54.840 -0.293 0.000 0.747 204 L CB -0.806 41.129 42.059 -0.207 0.000 0.896 204 L HN 0.003 nan 8.230 nan 0.000 0.432 205 V N -0.028 119.711 119.914 -0.292 0.000 2.307 205 V HA -0.252 3.827 4.120 -0.069 0.000 0.245 205 V C 2.174 178.174 176.094 -0.156 0.000 1.045 205 V CA 1.808 63.928 62.300 -0.300 0.000 1.024 205 V CB -0.651 30.923 31.823 -0.415 0.000 0.651 205 V HN 0.479 nan 8.190 nan 0.000 0.449 206 N N -0.020 118.578 118.700 -0.170 0.000 2.244 206 N HA -0.117 4.581 4.740 -0.069 0.000 0.183 206 N C 1.893 177.299 175.510 -0.172 0.000 1.016 206 N CA 1.771 54.743 53.050 -0.130 0.000 0.866 206 N CB -0.489 37.937 38.487 -0.101 0.000 0.980 206 N HN 0.461 nan 8.380 nan 0.000 0.430 207 T N 0.443 114.807 114.554 -0.317 0.000 2.737 207 T HA -0.127 4.182 4.350 -0.069 0.000 0.265 207 T C 1.500 176.116 174.700 -0.141 0.000 1.038 207 T CA 0.540 62.440 62.100 -0.332 0.000 1.144 207 T CB -0.224 68.280 68.868 -0.607 0.000 0.866 207 T HN 0.410 nan 8.240 nan 0.000 0.434 208 W N 2.266 123.400 121.300 -0.277 0.000 2.318 208 W HA -0.158 4.461 4.660 -0.068 0.000 0.313 208 W C 1.809 178.241 176.519 -0.145 0.000 1.221 208 W CA 1.386 58.611 57.345 -0.199 0.000 1.266 208 W CB -0.166 29.168 29.460 -0.211 0.000 1.150 208 W HN 0.266 nan 8.180 nan 0.000 0.496 209 K N 0.200 120.624 120.400 0.039 0.000 2.288 209 K HA -0.123 4.156 4.320 -0.069 0.000 0.201 209 K C 2.158 178.711 176.600 -0.078 0.000 1.048 209 K CA 1.489 57.765 56.287 -0.019 0.000 0.956 209 K CB -0.307 32.203 32.500 0.017 0.000 0.746 209 K HN 0.048 nan 8.250 nan 0.000 0.461 210 S N 0.546 116.187 115.700 -0.099 0.000 2.474 210 S HA -0.028 4.400 4.470 -0.069 0.000 0.235 210 S C 0.546 175.075 174.600 -0.118 0.000 0.997 210 S CA 0.460 58.603 58.200 -0.096 0.000 0.949 210 S CB -0.005 63.138 63.200 -0.095 0.000 0.766 210 S HN -0.041 nan 8.310 nan 0.000 0.517 211 K N 1.649 121.941 120.400 -0.180 0.000 2.110 211 K HA 0.394 4.672 4.320 -0.069 0.000 0.263 211 K C 0.614 177.104 176.600 -0.184 0.000 0.975 211 K CA -0.528 55.639 56.287 -0.199 0.000 0.895 211 K CB 1.044 33.368 32.500 -0.293 0.000 1.060 211 K HN 0.101 nan 8.250 nan 0.000 0.448 212 K N 1.037 121.356 120.400 -0.135 0.000 2.002 212 K HA -0.045 4.233 4.320 -0.069 0.000 0.209 212 K C 0.088 176.611 176.600 -0.128 0.000 1.048 212 K CA 1.134 57.357 56.287 -0.107 0.000 0.930 212 K CB 0.157 32.613 32.500 -0.074 0.000 0.714 212 K HN 0.455 nan 8.250 nan 0.000 0.438 213 N N 1.285 119.897 118.700 -0.147 0.000 2.746 213 N HA 0.213 4.912 4.740 -0.069 0.000 0.250 213 N C -2.818 172.553 175.510 -0.231 0.000 1.146 213 N CA -1.131 51.831 53.050 -0.146 0.000 0.828 213 N CB 1.748 40.190 38.487 -0.075 0.000 1.158 213 N HN 0.053 nan 8.380 nan 0.000 0.519 214 P HA 0.160 nan 4.420 nan 0.000 0.275 214 P C -0.278 176.649 177.300 -0.622 0.000 1.227 214 P CA -0.300 62.312 63.100 -0.813 0.000 0.781 214 P CB 1.292 31.885 31.700 -1.845 0.000 0.906 215 M N 2.126 121.452 119.600 -0.456 0.000 2.501 215 M HA 0.669 5.107 4.480 -0.069 0.000 0.293 215 M C -1.132 175.096 176.300 -0.120 0.000 1.192 215 M CA -0.366 54.755 55.300 -0.298 0.000 0.886 215 M CB 2.500 34.991 32.600 -0.182 0.000 1.710 215 M HN 0.573 nan 8.290 nan 0.000 0.457 216 G N 3.483 112.320 108.800 0.061 0.000 2.660 216 G HA2 0.821 4.739 3.960 -0.069 0.000 0.294 216 G HA3 0.821 4.739 3.960 -0.069 0.000 0.294 216 G C -2.004 172.972 174.900 0.128 0.000 1.369 216 G CA -0.609 44.560 45.100 0.115 0.000 0.912 216 G HN 0.797 nan 8.290 nan 0.000 0.479 217 F N -0.377 119.533 119.950 -0.066 0.000 2.654 217 F HA 0.803 5.290 4.527 -0.067 0.000 0.308 217 F C -0.180 175.603 175.800 -0.029 0.000 1.108 217 F CA -1.457 56.503 58.000 -0.066 0.000 0.957 217 F CB 1.408 40.350 39.000 -0.098 0.000 1.309 217 F HN 0.627 nan 8.300 nan 0.000 0.446 218 S N 1.066 116.850 115.700 0.141 0.000 2.578 218 S HA 0.643 5.072 4.470 -0.069 0.000 0.283 218 S C -1.559 173.238 174.600 0.328 0.000 1.195 218 S CA -0.577 57.691 58.200 0.113 0.000 1.050 218 S CB 1.636 64.874 63.200 0.064 0.000 1.012 218 S HN 0.852 nan 8.310 nan 0.000 0.511 219 Y N 1.300 121.711 120.300 0.185 0.000 2.331 219 Y HA 0.451 4.960 4.550 -0.070 0.000 0.334 219 Y C -1.119 174.901 175.900 0.201 0.000 0.960 219 Y CA -0.832 57.432 58.100 0.274 0.000 1.130 219 Y CB 1.469 40.192 38.460 0.438 0.000 1.164 219 Y HN 0.859 nan 8.280 nan 0.000 0.458 220 D N 4.318 124.554 120.400 -0.273 0.000 2.373 220 D HA 0.245 4.843 4.640 -0.069 0.000 0.227 220 D C -0.848 175.300 176.300 -0.254 0.000 1.091 220 D CA -0.082 53.829 54.000 -0.149 0.000 0.840 220 D CB 1.095 41.838 40.800 -0.095 0.000 1.060 220 D HN 0.471 nan 8.370 nan 0.000 0.502 221 T N 3.933 118.520 114.554 0.056 0.000 2.817 221 T HA 0.185 4.494 4.350 -0.069 0.000 0.293 221 T C 0.413 175.210 174.700 0.163 0.000 0.964 221 T CA -0.549 61.669 62.100 0.197 0.000 1.085 221 T CB 0.805 70.005 68.868 0.554 0.000 0.921 221 T HN 0.266 nan 8.240 nan 0.000 0.502 222 R N 2.229 122.785 120.500 0.094 0.000 2.351 222 R HA 0.131 4.429 4.340 -0.069 0.000 0.318 222 R C 0.176 176.576 176.300 0.166 0.000 1.055 222 R CA -0.121 56.027 56.100 0.079 0.000 0.968 222 R CB -0.562 29.733 30.300 -0.008 0.000 0.974 222 R HN 0.959 nan 8.270 nan 0.000 0.439 223 C N 6.330 125.755 119.300 0.209 0.000 3.690 223 C HA -0.185 4.234 4.460 -0.069 0.000 0.295 223 C C 1.242 176.430 174.990 0.330 0.000 1.283 223 C CA 0.109 59.296 59.018 0.281 0.000 2.212 223 C CB -2.345 25.602 27.740 0.346 0.000 1.407 223 C HN 1.052 nan 8.230 nan 0.000 0.595 224 F N 1.770 121.833 119.950 0.189 0.000 2.091 224 F HA -0.082 4.406 4.527 -0.066 0.000 0.299 224 F C 1.826 177.734 175.800 0.180 0.000 1.103 224 F CA 2.487 60.599 58.000 0.186 0.000 1.228 224 F CB -0.100 38.999 39.000 0.165 0.000 0.984 224 F HN 0.557 nan 8.300 nan 0.000 0.477 225 D N -0.406 120.234 120.400 0.398 0.000 2.149 225 D HA -0.163 4.436 4.640 -0.069 0.000 0.198 225 D C 2.363 178.735 176.300 0.120 0.000 0.990 225 D CA 1.705 55.869 54.000 0.272 0.000 0.839 225 D CB -0.443 40.515 40.800 0.263 0.000 0.948 225 D HN 0.244 nan 8.370 nan 0.000 0.460 226 S N -0.737 115.051 115.700 0.147 0.000 2.522 226 S HA -0.070 4.358 4.470 -0.069 0.000 0.227 226 S C 1.950 176.532 174.600 -0.030 0.000 0.986 226 S CA 1.086 59.292 58.200 0.010 0.000 0.929 226 S CB -0.069 63.149 63.200 0.029 0.000 0.769 226 S HN 0.498 nan 8.310 nan 0.000 0.529 227 T N -0.551 114.049 114.554 0.077 0.000 3.067 227 T HA 0.143 4.452 4.350 -0.069 0.000 0.261 227 T C 0.610 175.245 174.700 -0.108 0.000 1.110 227 T CA -0.014 62.117 62.100 0.052 0.000 1.113 227 T CB -0.390 68.458 68.868 -0.033 0.000 0.917 227 T HN 0.042 nan 8.240 nan 0.000 0.499 228 V N 4.104 123.920 119.914 -0.164 0.000 2.479 228 V HA 0.318 4.397 4.120 -0.069 0.000 0.281 228 V C 1.137 177.187 176.094 -0.073 0.000 1.031 228 V CA -0.239 61.985 62.300 -0.126 0.000 1.038 228 V CB 0.128 31.919 31.823 -0.052 0.000 0.981 228 V HN 0.719 nan 8.190 nan 0.000 0.478 229 T N 0.820 115.342 114.554 -0.053 0.000 2.897 229 T HA 0.307 4.616 4.350 -0.069 0.000 0.278 229 T C 1.069 175.760 174.700 -0.016 0.000 0.981 229 T CA -0.263 61.814 62.100 -0.039 0.000 0.973 229 T CB 1.469 70.310 68.868 -0.044 0.000 1.092 229 T HN 0.699 nan 8.240 nan 0.000 0.543 230 E N 0.580 120.777 120.200 -0.004 0.000 2.097 230 E HA -0.309 4.000 4.350 -0.069 0.000 0.196 230 E C 1.932 178.541 176.600 0.014 0.000 1.000 230 E CA 1.801 58.210 56.400 0.015 0.000 0.804 230 E CB -0.270 29.448 29.700 0.030 0.000 0.740 230 E HN 0.765 nan 8.360 nan 0.000 0.454 231 N N 0.737 119.438 118.700 0.000 0.000 2.036 231 N HA -0.216 4.483 4.740 -0.069 0.000 0.195 231 N C 1.464 176.987 175.510 0.021 0.000 1.037 231 N CA 2.258 55.309 53.050 0.001 0.000 0.855 231 N CB -0.205 38.264 38.487 -0.030 0.000 1.033 231 N HN 0.162 nan 8.380 nan 0.000 0.423 232 D N -0.114 120.297 120.400 0.018 0.000 2.123 232 D HA -0.112 4.486 4.640 -0.069 0.000 0.196 232 D C 1.979 178.295 176.300 0.026 0.000 0.992 232 D CA 1.029 55.052 54.000 0.039 0.000 0.833 232 D CB -0.262 40.555 40.800 0.028 0.000 0.954 232 D HN 0.465 nan 8.370 nan 0.000 0.455 233 I N 0.448 121.035 120.570 0.027 0.000 2.353 233 I HA -0.153 3.975 4.170 -0.069 0.000 0.248 233 I C 2.438 178.570 176.117 0.026 0.000 1.119 233 I CA 0.738 62.062 61.300 0.039 0.000 1.417 233 I CB -0.026 38.017 38.000 0.072 0.000 1.078 233 I HN -0.122 nan 8.210 nan 0.000 0.421 234 R N 0.044 120.557 120.500 0.022 0.000 2.092 234 R HA -0.075 4.223 4.340 -0.069 0.000 0.231 234 R C 2.333 178.618 176.300 -0.026 0.000 1.119 234 R CA 0.984 57.090 56.100 0.011 0.000 0.970 234 R CB -0.368 29.943 30.300 0.018 0.000 0.864 234 R HN 0.193 nan 8.270 nan 0.000 0.440 235 V N 1.475 121.375 119.914 -0.023 0.000 2.295 235 V HA -0.249 3.830 4.120 -0.069 0.000 0.246 235 V C 1.951 177.958 176.094 -0.145 0.000 1.049 235 V CA 1.841 64.112 62.300 -0.048 0.000 1.024 235 V CB -0.407 31.423 31.823 0.013 0.000 0.648 235 V HN 0.343 nan 8.190 nan 0.000 0.447 236 E N -0.247 119.844 120.200 -0.182 0.000 2.049 236 E HA -0.306 4.002 4.350 -0.069 0.000 0.198 236 E C 2.327 178.485 176.600 -0.737 0.000 1.007 236 E CA 1.726 57.873 56.400 -0.421 0.000 0.809 236 E CB -0.226 29.291 29.700 -0.305 0.000 0.749 236 E HN 0.632 nan 8.360 nan 0.000 0.450 237 E N 0.458 120.432 120.200 -0.377 0.000 2.085 237 E HA -0.219 4.090 4.350 -0.069 0.000 0.194 237 E C 2.173 178.690 176.600 -0.137 0.000 0.994 237 E CA 1.569 57.859 56.400 -0.183 0.000 0.801 237 E CB -0.017 29.710 29.700 0.046 0.000 0.743 237 E HN 0.248 nan 8.360 nan 0.000 0.453 238 S N 0.272 115.899 115.700 -0.122 0.000 2.400 238 S HA -0.157 4.271 4.470 -0.069 0.000 0.232 238 S C 2.030 176.578 174.600 -0.087 0.000 1.025 238 S CA 1.091 59.248 58.200 -0.071 0.000 0.993 238 S CB -0.519 62.648 63.200 -0.056 0.000 0.808 238 S HN 0.302 nan 8.310 nan 0.000 0.478 239 I N 0.004 120.466 120.570 -0.179 0.000 2.286 239 I HA -0.097 4.032 4.170 -0.069 0.000 0.245 239 I C 2.289 178.386 176.117 -0.033 0.000 1.104 239 I CA 1.129 62.343 61.300 -0.142 0.000 1.397 239 I CB -0.492 37.388 38.000 -0.201 0.000 1.072 239 I HN 0.205 nan 8.210 nan 0.000 0.417 240 Y N 1.107 121.403 120.300 -0.007 0.000 2.165 240 Y HA -0.231 4.277 4.550 -0.069 0.000 0.286 240 Y C 2.626 178.530 175.900 0.006 0.000 1.155 240 Y CA 0.743 58.843 58.100 -0.001 0.000 1.164 240 Y CB -1.061 37.413 38.460 0.023 0.000 0.978 240 Y HN 0.246 nan 8.280 nan 0.000 0.513 241 Q N -1.322 118.569 119.800 0.150 0.000 2.436 241 Q HA -0.093 4.206 4.340 -0.069 0.000 0.209 241 Q C 2.281 178.313 176.000 0.053 0.000 0.965 241 Q CA 0.805 56.662 55.803 0.091 0.000 0.910 241 Q CB -0.707 28.068 28.738 0.063 0.000 0.980 241 Q HN 0.514 nan 8.270 nan 0.000 0.491 242 C N 0.283 119.607 119.300 0.039 0.000 2.432 242 C HA -0.036 4.382 4.460 -0.069 0.000 0.282 242 C C 1.605 176.610 174.990 0.025 0.000 1.388 242 C CA -0.655 58.375 59.018 0.020 0.000 1.777 242 C CB -0.750 26.991 27.740 0.002 0.000 1.882 242 C HN 0.412 nan 8.230 nan 0.000 0.520 243 C N 1.681 121.006 119.300 0.042 0.000 2.700 243 C HA 0.117 4.536 4.460 -0.069 0.000 0.397 243 C C 0.602 175.609 174.990 0.028 0.000 1.301 243 C CA -0.132 58.906 59.018 0.032 0.000 2.219 243 C CB -0.231 27.534 27.740 0.041 0.000 2.699 243 C HN 0.494 nan 8.230 nan 0.000 0.669 244 D N 1.770 122.182 120.400 0.020 0.000 2.374 244 D HA 0.424 5.022 4.640 -0.069 0.000 0.240 244 D C -0.589 175.726 176.300 0.026 0.000 1.229 244 D CA 0.339 54.351 54.000 0.020 0.000 0.895 244 D CB -0.190 40.618 40.800 0.013 0.000 1.046 244 D HN 0.363 nan 8.370 nan 0.000 0.498 245 L N 2.010 123.253 121.223 0.033 0.000 2.341 245 L HA 0.675 4.974 4.340 -0.069 0.000 0.267 245 L C 0.495 177.391 176.870 0.044 0.000 1.009 245 L CA -1.525 53.340 54.840 0.042 0.000 0.819 245 L CB 1.815 43.906 42.059 0.053 0.000 1.323 245 L HN 0.281 nan 8.230 nan 0.000 0.425 246 A N 2.194 125.045 122.820 0.052 0.000 2.498 246 A HA 0.308 4.586 4.320 -0.069 0.000 0.239 246 A C -1.738 175.881 177.584 0.059 0.000 1.068 246 A CA -0.841 51.230 52.037 0.055 0.000 0.766 246 A CB -0.147 18.893 19.000 0.068 0.000 1.003 246 A HN 0.633 nan 8.150 nan 0.000 0.497 247 P HA -0.212 nan 4.420 nan 0.000 0.217 247 P C 1.318 178.645 177.300 0.045 0.000 1.151 247 P CA 1.730 64.853 63.100 0.039 0.000 0.849 247 P CB 0.193 31.911 31.700 0.030 0.000 0.787 248 E N -0.599 119.645 120.200 0.074 0.000 2.085 248 E HA -0.203 4.106 4.350 -0.069 0.000 0.194 248 E C 1.914 178.586 176.600 0.119 0.000 0.994 248 E CA 1.240 57.703 56.400 0.105 0.000 0.801 248 E CB -0.432 29.389 29.700 0.202 0.000 0.743 248 E HN 0.102 nan 8.360 nan 0.000 0.453 249 A N 1.099 124.009 122.820 0.149 0.000 1.929 249 A HA -0.132 4.147 4.320 -0.069 0.000 0.216 249 A C 2.082 179.715 177.584 0.082 0.000 1.176 249 A CA 1.073 53.205 52.037 0.158 0.000 0.628 249 A CB -0.337 18.751 19.000 0.146 0.000 0.816 249 A HN 0.158 nan 8.150 nan 0.000 0.444 250 R N -0.909 119.626 120.500 0.058 0.000 2.091 250 R HA -0.198 4.100 4.340 -0.069 0.000 0.238 250 R C 2.462 178.767 176.300 0.010 0.000 1.136 250 R CA 1.738 57.864 56.100 0.042 0.000 0.959 250 R CB -0.308 30.013 30.300 0.035 0.000 0.856 250 R HN 0.637 nan 8.270 nan 0.000 0.437 251 Q N 0.804 120.589 119.800 -0.024 0.000 2.046 251 Q HA -0.072 4.226 4.340 -0.069 0.000 0.200 251 Q C 1.993 177.911 176.000 -0.137 0.000 0.975 251 Q CA 1.958 57.715 55.803 -0.076 0.000 0.836 251 Q CB -0.244 28.436 28.738 -0.097 0.000 0.896 251 Q HN 0.331 nan 8.270 nan 0.000 0.428 252 A N 0.134 122.834 122.820 -0.200 0.000 1.933 252 A HA -0.143 4.136 4.320 -0.069 0.000 0.218 252 A C 2.121 179.632 177.584 -0.122 0.000 1.175 252 A CA 1.527 53.383 52.037 -0.301 0.000 0.628 252 A CB -0.724 17.988 19.000 -0.479 0.000 0.814 252 A HN 0.494 nan 8.150 nan 0.000 0.444 253 I N -0.686 119.877 120.570 -0.012 0.000 2.252 253 I HA -0.227 3.902 4.170 -0.069 0.000 0.245 253 I C 2.510 178.667 176.117 0.067 0.000 1.102 253 I CA 1.676 63.021 61.300 0.074 0.000 1.385 253 I CB -0.205 37.872 38.000 0.129 0.000 1.064 253 I HN 0.388 nan 8.210 nan 0.000 0.414 254 K N 0.577 120.991 120.400 0.024 0.000 2.032 254 K HA -0.227 4.051 4.320 -0.069 0.000 0.209 254 K C 2.363 178.942 176.600 -0.035 0.000 1.048 254 K CA 1.970 58.262 56.287 0.010 0.000 0.927 254 K CB -0.148 32.347 32.500 -0.009 0.000 0.712 254 K HN 0.112 nan 8.250 nan 0.000 0.441 255 S N 0.626 116.274 115.700 -0.086 0.000 2.356 255 S HA -0.085 4.344 4.470 -0.069 0.000 0.223 255 S C 1.977 176.479 174.600 -0.162 0.000 1.032 255 S CA 1.162 59.287 58.200 -0.125 0.000 1.005 255 S CB -0.263 62.833 63.200 -0.174 0.000 0.867 255 S HN 0.355 nan 8.310 nan 0.000 0.449 256 L N 0.689 121.786 121.223 -0.210 0.000 2.083 256 L HA -0.104 4.194 4.340 -0.069 0.000 0.209 256 L C 2.748 179.308 176.870 -0.515 0.000 1.083 256 L CA 1.525 56.113 54.840 -0.419 0.000 0.752 256 L CB -0.964 40.804 42.059 -0.485 0.000 0.899 256 L HN 0.338 nan 8.230 nan 0.000 0.433 257 T N -1.050 113.401 114.554 -0.172 0.000 2.737 257 T HA -0.143 4.165 4.350 -0.069 0.000 0.265 257 T C 1.797 176.494 174.700 -0.005 0.000 1.038 257 T CA 1.117 63.246 62.100 0.048 0.000 1.144 257 T CB -0.085 68.890 68.868 0.178 0.000 0.866 257 T HN 0.286 nan 8.240 nan 0.000 0.434 258 E N 1.058 121.239 120.200 -0.032 0.000 2.106 258 E HA -0.028 4.280 4.350 -0.069 0.000 0.192 258 E C 2.334 178.914 176.600 -0.034 0.000 0.984 258 E CA 0.972 57.360 56.400 -0.020 0.000 0.806 258 E CB -0.085 29.599 29.700 -0.026 0.000 0.750 258 E HN 0.461 nan 8.360 nan 0.000 0.458 259 R N -0.700 119.750 120.500 -0.084 0.000 2.206 259 R HA 0.123 4.422 4.340 -0.069 0.000 0.198 259 R C 1.861 178.104 176.300 -0.095 0.000 0.986 259 R CA 0.203 56.257 56.100 -0.077 0.000 1.029 259 R CB 0.289 30.534 30.300 -0.091 0.000 0.966 259 R HN 0.031 nan 8.270 nan 0.000 0.487 260 L N -1.883 119.239 121.223 -0.169 0.000 2.666 260 L HA 0.196 4.495 4.340 -0.069 0.000 0.184 260 L C 1.310 178.171 176.870 -0.016 0.000 1.092 260 L CA 0.895 55.641 54.840 -0.156 0.000 0.857 260 L CB -0.237 41.647 42.059 -0.292 0.000 1.281 260 L HN -0.112 nan 8.230 nan 0.000 0.489 261 Y N 0.289 120.605 120.300 0.028 0.000 2.200 261 Y HA -0.016 4.494 4.550 -0.068 0.000 0.290 261 Y C 2.561 178.469 175.900 0.013 0.000 1.137 261 Y CA 1.211 59.334 58.100 0.039 0.000 1.163 261 Y CB -0.844 37.663 38.460 0.079 0.000 0.988 261 Y HN 0.116 nan 8.280 nan 0.000 0.518 262 I N -0.999 119.656 120.570 0.142 0.000 2.394 262 I HA -0.039 4.090 4.170 -0.069 0.000 0.251 262 I C 1.184 177.311 176.117 0.017 0.000 1.136 262 I CA 1.295 62.639 61.300 0.074 0.000 1.425 262 I CB -0.353 37.684 38.000 0.061 0.000 1.079 262 I HN 0.303 nan 8.210 nan 0.000 0.425 263 G N -0.943 107.843 108.800 -0.022 0.000 2.320 263 G HA2 0.477 4.396 3.960 -0.069 0.000 0.297 263 G HA3 0.477 4.396 3.960 -0.069 0.000 0.297 263 G C -1.018 173.715 174.900 -0.280 0.000 1.344 263 G CA -0.149 44.857 45.100 -0.156 0.000 0.851 263 G HN 0.396 nan 8.290 nan 0.000 0.567 264 G N -0.972 107.376 108.800 -0.754 0.000 2.313 264 G HA2 0.719 4.638 3.960 -0.069 0.000 0.296 264 G HA3 0.719 4.638 3.960 -0.069 0.000 0.296 264 G C -3.472 170.809 174.900 -1.031 0.000 1.356 264 G CA 0.072 44.707 45.100 -0.774 0.000 0.833 264 G HN 0.770 nan 8.290 nan 0.000 0.552 265 P HA 0.465 nan 4.420 nan 0.000 0.274 265 P C -0.535 176.686 177.300 -0.131 0.000 1.231 265 P CA -0.198 62.812 63.100 -0.151 0.000 0.790 265 P CB 1.207 32.945 31.700 0.063 0.000 0.951 266 L N 2.144 123.335 121.223 -0.053 0.000 2.313 266 L HA 0.449 4.747 4.340 -0.069 0.000 0.283 266 L C 0.408 177.291 176.870 0.021 0.000 1.013 266 L CA -0.208 54.626 54.840 -0.009 0.000 0.816 266 L CB 1.564 43.662 42.059 0.066 0.000 1.236 266 L HN 0.273 nan 8.230 nan 0.000 0.419 267 T N 1.596 116.138 114.554 -0.019 0.000 2.812 267 T HA 0.311 4.619 4.350 -0.069 0.000 0.282 267 T C -0.159 174.523 174.700 -0.029 0.000 0.990 267 T CA -0.849 61.241 62.100 -0.018 0.000 0.960 267 T CB 1.391 70.233 68.868 -0.043 0.000 0.948 267 T HN 0.640 nan 8.240 nan 0.000 0.438 268 N N 1.005 119.704 118.700 -0.001 0.000 2.327 268 N HA 0.093 4.791 4.740 -0.069 0.000 0.257 268 N C 1.470 176.970 175.510 -0.018 0.000 1.281 268 N CA -0.236 52.812 53.050 -0.002 0.000 0.942 268 N CB 0.135 38.630 38.487 0.015 0.000 1.199 268 N HN 0.452 nan 8.380 nan 0.000 0.532 269 S N -1.217 114.480 115.700 -0.004 0.000 2.469 269 S HA -0.096 4.333 4.470 -0.069 0.000 0.238 269 S C 0.901 175.496 174.600 -0.007 0.000 0.998 269 S CA 0.669 58.869 58.200 -0.000 0.000 0.957 269 S CB -0.441 62.772 63.200 0.022 0.000 0.764 269 S HN 0.636 nan 8.310 nan 0.000 0.514 270 K N 0.556 120.953 120.400 -0.006 0.000 2.404 270 K HA 0.306 4.584 4.320 -0.069 0.000 0.194 270 K C 1.205 177.798 176.600 -0.013 0.000 1.023 270 K CA 0.338 56.621 56.287 -0.007 0.000 1.094 270 K CB 0.017 32.516 32.500 -0.001 0.000 0.841 270 K HN 0.516 nan 8.250 nan 0.000 0.523 271 G N 1.742 110.530 108.800 -0.019 0.000 2.157 271 G HA2 -0.294 3.624 3.960 -0.069 0.000 0.248 271 G HA3 -0.294 3.624 3.960 -0.069 0.000 0.248 271 G C -0.225 174.671 174.900 -0.007 0.000 0.979 271 G CA -0.089 44.998 45.100 -0.023 0.000 0.650 271 G HN 0.363 nan 8.290 nan 0.000 0.529 272 Q N 0.168 119.970 119.800 0.003 0.000 2.259 272 Q HA 0.314 4.612 4.340 -0.069 0.000 0.249 272 Q C 0.390 176.408 176.000 0.031 0.000 0.914 272 Q CA -0.532 55.281 55.803 0.018 0.000 0.904 272 Q CB 0.936 29.688 28.738 0.022 0.000 1.213 272 Q HN 0.395 nan 8.270 nan 0.000 0.428 273 N N 1.594 120.319 118.700 0.041 0.000 2.431 273 N HA -0.012 4.687 4.740 -0.069 0.000 0.265 273 N C -0.208 175.359 175.510 0.094 0.000 1.184 273 N CA -0.371 52.716 53.050 0.062 0.000 0.943 273 N CB 0.514 39.038 38.487 0.061 0.000 1.080 273 N HN 0.613 nan 8.380 nan 0.000 0.477 274 C N 2.904 122.281 119.300 0.128 0.000 2.590 274 C HA 0.385 4.804 4.460 -0.069 0.000 0.272 274 C C 1.262 176.445 174.990 0.321 0.000 1.338 274 C CA 0.505 59.656 59.018 0.221 0.000 1.746 274 C CB -0.966 26.930 27.740 0.259 0.000 2.020 274 C HN 0.969 nan 8.230 nan 0.000 0.531 275 G N -1.448 107.465 108.800 0.189 0.000 2.403 275 G HA2 0.274 4.193 3.960 -0.069 0.000 0.223 275 G HA3 0.274 4.193 3.960 -0.069 0.000 0.223 275 G C -2.086 172.851 174.900 0.062 0.000 1.287 275 G CA -0.373 44.785 45.100 0.096 0.000 0.982 275 G HN 0.045 nan 8.290 nan 0.000 0.471 276 Y N 0.702 120.873 120.300 -0.215 0.000 2.470 276 Y HA 0.744 5.253 4.550 -0.068 0.000 0.341 276 Y C -0.054 175.703 175.900 -0.238 0.000 1.021 276 Y CA -0.822 57.175 58.100 -0.172 0.000 1.025 276 Y CB 1.956 40.330 38.460 -0.143 0.000 1.266 276 Y HN 0.716 nan 8.280 nan 0.000 0.448 277 R N 4.775 124.987 120.500 -0.481 0.000 2.407 277 R HA 0.567 4.866 4.340 -0.069 0.000 0.303 277 R C -0.671 175.401 176.300 -0.379 0.000 0.981 277 R CA -0.556 55.267 56.100 -0.463 0.000 0.905 277 R CB 0.930 31.033 30.300 -0.328 0.000 1.099 277 R HN 0.926 nan 8.270 nan 0.000 0.459 278 R N 3.099 123.377 120.500 -0.370 0.000 2.642 278 R HA 0.206 4.505 4.340 -0.069 0.000 0.435 278 R C -0.519 175.646 176.300 -0.226 0.000 1.046 278 R CA -0.308 55.679 56.100 -0.189 0.000 1.103 278 R CB 0.496 30.742 30.300 -0.089 0.000 1.425 278 R HN 0.780 nan 8.270 nan 0.000 0.586 279 C N -1.620 117.493 119.300 -0.313 0.000 3.308 279 C HA 0.635 5.054 4.460 -0.069 0.000 0.360 279 C C -0.144 174.776 174.990 -0.117 0.000 1.695 279 C CA -1.488 57.394 59.018 -0.226 0.000 1.366 279 C CB 1.262 28.806 27.740 -0.327 0.000 2.121 279 C HN 0.343 nan 8.230 nan 0.000 0.442 280 R N 1.202 121.684 120.500 -0.029 0.000 2.522 280 R HA 0.492 4.790 4.340 -0.069 0.000 0.284 280 R C 0.076 176.425 176.300 0.081 0.000 1.032 280 R CA 0.888 57.021 56.100 0.055 0.000 1.049 280 R CB -0.047 30.323 30.300 0.118 0.000 0.956 280 R HN 1.168 nan 8.270 nan 0.000 0.422 281 A N 3.513 126.394 122.820 0.102 0.000 2.366 281 A HA 0.222 4.500 4.320 -0.069 0.000 0.272 281 A C 0.963 178.640 177.584 0.154 0.000 1.135 281 A CA 0.078 52.197 52.037 0.137 0.000 0.804 281 A CB 0.441 19.531 19.000 0.150 0.000 1.064 281 A HN 1.019 nan 8.150 nan 0.000 0.499 282 S N 1.974 117.780 115.700 0.176 0.000 2.489 282 S HA 0.077 4.505 4.470 -0.069 0.000 0.228 282 S C 1.068 175.762 174.600 0.158 0.000 0.995 282 S CA 0.739 59.039 58.200 0.168 0.000 0.934 282 S CB 0.062 63.370 63.200 0.178 0.000 0.771 282 S HN 1.271 nan 8.310 nan 0.000 0.522 283 G N 1.839 110.753 108.800 0.191 0.000 4.644 283 G HA2 0.527 4.446 3.960 -0.069 0.000 0.307 283 G HA3 0.527 4.446 3.960 -0.069 0.000 0.307 283 G C -0.185 174.838 174.900 0.205 0.000 1.331 283 G CA -0.090 45.130 45.100 0.199 0.000 1.059 283 G HN 0.586 nan 8.290 nan 0.000 0.590 284 V N -2.564 117.452 119.914 0.172 0.000 3.126 284 V HA 0.602 4.680 4.120 -0.069 0.000 0.314 284 V C 1.281 177.445 176.094 0.117 0.000 1.138 284 V CA -0.952 61.464 62.300 0.193 0.000 1.034 284 V CB 1.710 33.712 31.823 0.299 0.000 1.075 284 V HN 0.064 nan 8.190 nan 0.000 0.442 285 L N 2.189 123.495 121.223 0.137 0.000 2.083 285 L HA -0.024 4.275 4.340 -0.069 0.000 0.209 285 L C 2.347 179.226 176.870 0.014 0.000 1.083 285 L CA 3.078 57.983 54.840 0.108 0.000 0.752 285 L CB -0.675 41.476 42.059 0.153 0.000 0.899 285 L HN 1.100 nan 8.230 nan 0.000 0.433 286 T N -5.771 108.701 114.554 -0.138 0.000 3.148 286 T HA -0.013 4.296 4.350 -0.069 0.000 0.253 286 T C 1.558 176.189 174.700 -0.114 0.000 1.134 286 T CA 0.760 62.733 62.100 -0.211 0.000 1.051 286 T CB -0.756 67.809 68.868 -0.506 0.000 0.959 286 T HN 0.289 nan 8.240 nan 0.000 0.525 287 T N 1.890 116.411 114.554 -0.054 0.000 2.652 287 T HA -0.157 4.152 4.350 -0.069 0.000 0.267 287 T C 2.192 176.912 174.700 0.034 0.000 1.039 287 T CA 1.727 63.837 62.100 0.016 0.000 1.153 287 T CB -0.670 68.233 68.868 0.059 0.000 0.863 287 T HN 0.531 nan 8.240 nan 0.000 0.428 288 S N -0.210 115.488 115.700 -0.003 0.000 2.348 288 S HA -0.160 4.269 4.470 -0.069 0.000 0.221 288 S C 2.453 177.078 174.600 0.043 0.000 1.033 288 S CA 1.423 59.614 58.200 -0.015 0.000 1.010 288 S CB -0.968 62.117 63.200 -0.192 0.000 0.891 288 S HN 0.671 nan 8.310 nan 0.000 0.442 289 C N 1.308 120.607 119.300 -0.003 0.000 2.432 289 C HA 0.065 4.483 4.460 -0.069 0.000 0.277 289 C C 2.819 177.862 174.990 0.087 0.000 1.249 289 C CA 1.155 60.189 59.018 0.027 0.000 1.725 289 C CB -1.821 25.905 27.740 -0.023 0.000 2.028 289 C HN 0.721 nan 8.230 nan 0.000 0.477 290 G N 0.432 109.292 108.800 0.100 0.000 2.421 290 G HA2 -0.222 3.696 3.960 -0.069 0.000 0.216 290 G HA3 -0.222 3.696 3.960 -0.069 0.000 0.216 290 G C 1.516 176.504 174.900 0.148 0.000 1.171 290 G CA 1.110 46.278 45.100 0.113 0.000 0.775 290 G HN 0.591 nan 8.290 nan 0.000 0.543 291 N N 0.341 119.135 118.700 0.155 0.000 2.188 291 N HA -0.066 4.633 4.740 -0.069 0.000 0.184 291 N C 2.408 177.971 175.510 0.088 0.000 1.018 291 N CA 1.530 54.688 53.050 0.180 0.000 0.858 291 N CB -0.719 37.787 38.487 0.033 0.000 0.989 291 N HN 0.238 nan 8.380 nan 0.000 0.426 292 T N 1.735 116.347 114.554 0.097 0.000 2.708 292 T HA -0.018 4.290 4.350 -0.069 0.000 0.266 292 T C 2.122 176.901 174.700 0.132 0.000 1.037 292 T CA 0.729 62.898 62.100 0.115 0.000 1.146 292 T CB -0.313 68.682 68.868 0.211 0.000 0.865 292 T HN 0.127 nan 8.240 nan 0.000 0.435 293 L N 0.572 121.856 121.223 0.102 0.000 2.046 293 L HA -0.124 4.174 4.340 -0.069 0.000 0.208 293 L C 2.945 179.910 176.870 0.159 0.000 1.077 293 L CA 1.264 56.156 54.840 0.088 0.000 0.747 293 L CB -0.971 41.098 42.059 0.017 0.000 0.896 293 L HN 0.292 nan 8.230 nan 0.000 0.432 294 T N -1.395 113.269 114.554 0.184 0.000 2.777 294 T HA -0.223 4.086 4.350 -0.069 0.000 0.266 294 T C 2.016 176.904 174.700 0.314 0.000 1.040 294 T CA 1.410 63.650 62.100 0.234 0.000 1.141 294 T CB -0.431 68.608 68.868 0.284 0.000 0.868 294 T HN 0.460 nan 8.240 nan 0.000 0.444 295 C N 0.700 120.227 119.300 0.378 0.000 2.432 295 C HA -0.110 4.309 4.460 -0.069 0.000 0.277 295 C C 2.390 177.531 174.990 0.251 0.000 1.249 295 C CA 0.641 59.865 59.018 0.343 0.000 1.725 295 C CB -1.404 26.425 27.740 0.148 0.000 2.028 295 C HN 0.662 nan 8.230 nan 0.000 0.477 296 Y N 0.939 121.297 120.300 0.097 0.000 2.181 296 Y HA -0.121 4.388 4.550 -0.068 0.000 0.288 296 Y C 2.174 178.097 175.900 0.037 0.000 1.146 296 Y CA 2.059 60.196 58.100 0.062 0.000 1.164 296 Y CB -0.505 37.975 38.460 0.033 0.000 0.982 296 Y HN 0.352 nan 8.280 nan 0.000 0.515 297 L N 1.095 122.382 121.223 0.106 0.000 1.994 297 L HA -0.186 4.113 4.340 -0.069 0.000 0.208 297 L C 2.105 178.903 176.870 -0.120 0.000 1.071 297 L CA 1.998 56.795 54.840 -0.072 0.000 0.745 297 L CB -0.934 41.075 42.059 -0.083 0.000 0.892 297 L HN 0.140 nan 8.230 nan 0.000 0.431 298 K N -0.403 120.001 120.400 0.006 0.000 2.026 298 K HA -0.088 4.190 4.320 -0.069 0.000 0.208 298 K C 2.092 178.714 176.600 0.036 0.000 1.048 298 K CA 1.401 57.709 56.287 0.035 0.000 0.929 298 K CB -0.451 32.150 32.500 0.167 0.000 0.713 298 K HN 0.500 nan 8.250 nan 0.000 0.439 299 A N 1.090 123.922 122.820 0.020 0.000 1.902 299 A HA -0.144 4.135 4.320 -0.069 0.000 0.217 299 A C 2.233 179.831 177.584 0.023 0.000 1.181 299 A CA 1.798 53.862 52.037 0.045 0.000 0.623 299 A CB -0.523 18.582 19.000 0.176 0.000 0.818 299 A HN 0.169 nan 8.150 nan 0.000 0.443 300 S N -0.120 115.480 115.700 -0.166 0.000 2.368 300 S HA -0.043 4.385 4.470 -0.069 0.000 0.225 300 S C 2.298 176.838 174.600 -0.100 0.000 1.030 300 S CA 1.188 59.256 58.200 -0.221 0.000 0.999 300 S CB -0.442 62.463 63.200 -0.492 0.000 0.844 300 S HN 0.791 nan 8.310 nan 0.000 0.459 301 A N 1.506 124.283 122.820 -0.070 0.000 1.898 301 A HA 0.144 4.423 4.320 -0.069 0.000 0.216 301 A C 2.345 179.984 177.584 0.093 0.000 1.181 301 A CA 1.638 53.697 52.037 0.036 0.000 0.620 301 A CB -1.029 17.994 19.000 0.038 0.000 0.819 301 A HN 0.508 nan 8.150 nan 0.000 0.442 302 A N -0.937 121.934 122.820 0.085 0.000 1.933 302 A HA -0.160 4.119 4.320 -0.069 0.000 0.218 302 A C 2.281 179.878 177.584 0.023 0.000 1.175 302 A CA 1.604 53.560 52.037 -0.135 0.000 0.628 302 A CB -1.313 17.233 19.000 -0.757 0.000 0.814 302 A HN 0.593 nan 8.150 nan 0.000 0.444 303 C N -0.806 118.615 119.300 0.202 0.000 2.401 303 C HA -0.141 4.278 4.460 -0.069 0.000 0.276 303 C C 2.906 177.912 174.990 0.026 0.000 1.233 303 C CA 1.299 60.457 59.018 0.233 0.000 1.753 303 C CB -1.349 26.487 27.740 0.160 0.000 2.029 303 C HN 0.607 nan 8.230 nan 0.000 0.478 304 R N 0.910 121.335 120.500 -0.125 0.000 2.066 304 R HA -0.061 4.238 4.340 -0.069 0.000 0.232 304 R C 2.475 178.503 176.300 -0.454 0.000 1.131 304 R CA 1.473 57.365 56.100 -0.346 0.000 0.955 304 R CB -0.599 29.360 30.300 -0.568 0.000 0.851 304 R HN 0.532 nan 8.270 nan 0.000 0.432 305 A N 1.492 124.076 122.820 -0.393 0.000 1.917 305 A HA -0.176 4.102 4.320 -0.069 0.000 0.219 305 A C 2.239 179.810 177.584 -0.021 0.000 1.182 305 A CA 1.990 53.970 52.037 -0.095 0.000 0.633 305 A CB -0.583 18.420 19.000 0.006 0.000 0.819 305 A HN 0.419 nan 8.150 nan 0.000 0.448 306 A N -1.644 121.178 122.820 0.004 0.000 2.251 306 A HA 0.293 4.572 4.320 -0.069 0.000 0.209 306 A C 0.955 178.557 177.584 0.030 0.000 1.187 306 A CA 0.746 52.811 52.037 0.047 0.000 0.823 306 A CB -0.417 18.661 19.000 0.131 0.000 0.846 306 A HN 0.515 nan 8.150 nan 0.000 0.486 307 K N -1.235 119.167 120.400 0.003 0.000 3.071 307 K HA -0.170 4.109 4.320 -0.069 0.000 0.265 307 K C -0.993 175.615 176.600 0.013 0.000 1.060 307 K CA 0.223 56.511 56.287 0.002 0.000 0.767 307 K CB -1.883 30.623 32.500 0.011 0.000 1.241 307 K HN 0.336 nan 8.250 nan 0.000 0.486 308 L N 1.813 123.053 121.223 0.028 0.000 2.453 308 L HA 0.004 4.303 4.340 -0.069 0.000 0.272 308 L C 0.990 177.866 176.870 0.011 0.000 1.182 308 L CA 0.893 55.751 54.840 0.031 0.000 0.858 308 L CB 0.512 42.608 42.059 0.063 0.000 1.120 308 L HN 0.074 nan 8.230 nan 0.000 0.474 309 Q N 2.832 122.633 119.800 0.002 0.000 2.294 309 Q HA 0.118 4.416 4.340 -0.069 0.000 0.257 309 Q C -0.082 175.906 176.000 -0.021 0.000 0.955 309 Q CA -0.305 55.493 55.803 -0.010 0.000 0.936 309 Q CB 0.792 29.521 28.738 -0.014 0.000 1.188 309 Q HN 0.533 nan 8.270 nan 0.000 0.420 310 D N 1.059 121.448 120.400 -0.019 0.000 2.705 310 D HA -0.172 4.426 4.640 -0.069 0.000 0.240 310 D C -1.085 175.196 176.300 -0.032 0.000 1.137 310 D CA 0.199 54.183 54.000 -0.026 0.000 0.677 310 D CB -1.010 39.766 40.800 -0.040 0.000 1.049 310 D HN 0.560 nan 8.370 nan 0.000 0.427 311 C N 0.837 120.127 119.300 -0.018 0.000 2.632 311 C HA 0.451 4.869 4.460 -0.069 0.000 0.415 311 C C 0.902 175.887 174.990 -0.010 0.000 1.332 311 C CA 0.075 59.080 59.018 -0.022 0.000 1.874 311 C CB 0.231 27.968 27.740 -0.005 0.000 2.596 311 C HN 0.428 nan 8.230 nan 0.000 0.590 312 T N 6.525 121.064 114.554 -0.025 0.000 2.812 312 T HA 0.481 4.789 4.350 -0.069 0.000 0.282 312 T C -0.250 174.470 174.700 0.034 0.000 0.990 312 T CA -0.281 61.836 62.100 0.028 0.000 0.960 312 T CB 0.903 69.764 68.868 -0.013 0.000 0.948 312 T HN 0.535 nan 8.240 nan 0.000 0.438 313 M N 3.056 122.726 119.600 0.117 0.000 2.598 313 M HA 0.637 5.076 4.480 -0.069 0.000 0.317 313 M C -1.153 175.274 176.300 0.211 0.000 1.201 313 M CA -1.156 54.209 55.300 0.108 0.000 0.971 313 M CB 1.815 34.484 32.600 0.115 0.000 1.657 313 M HN 0.328 nan 8.290 nan 0.000 0.470 314 L N 2.474 123.781 121.223 0.140 0.000 2.404 314 L HA 0.634 4.933 4.340 -0.069 0.000 0.272 314 L C -1.545 175.335 176.870 0.016 0.000 0.980 314 L CA -0.463 54.452 54.840 0.125 0.000 0.836 314 L CB 1.769 43.937 42.059 0.181 0.000 1.238 314 L HN 0.482 nan 8.230 nan 0.000 0.408 315 V N 4.360 124.256 119.914 -0.031 0.000 2.487 315 V HA 0.581 4.660 4.120 -0.069 0.000 0.298 315 V C -0.737 175.180 176.094 -0.295 0.000 1.028 315 V CA -0.610 61.649 62.300 -0.068 0.000 0.860 315 V CB 1.922 33.797 31.823 0.087 0.000 0.991 315 V HN 0.789 nan 8.190 nan 0.000 0.427 316 N N 3.699 122.164 118.700 -0.391 0.000 2.617 316 N HA 0.619 5.318 4.740 -0.069 0.000 0.263 316 N C 0.591 175.941 175.510 -0.266 0.000 1.074 316 N CA 0.554 53.130 53.050 -0.790 0.000 0.841 316 N CB 1.727 39.614 38.487 -1.001 0.000 1.221 316 N HN 1.052 nan 8.380 nan 0.000 0.529 317 G N 2.380 111.187 108.800 0.011 0.000 2.629 317 G HA2 -0.399 3.519 3.960 -0.069 0.000 0.313 317 G HA3 -0.399 3.519 3.960 -0.069 0.000 0.313 317 G C 0.513 175.266 174.900 -0.246 0.000 1.217 317 G CA 0.746 45.853 45.100 0.011 0.000 0.994 317 G HN 0.623 nan 8.290 nan 0.000 0.549 318 D N 1.280 121.446 120.400 -0.389 0.000 2.349 318 D HA 0.102 4.701 4.640 -0.069 0.000 0.224 318 D C 0.353 176.524 176.300 -0.215 0.000 1.029 318 D CA 0.849 54.447 54.000 -0.671 0.000 0.879 318 D CB -0.046 40.321 40.800 -0.722 0.000 0.906 318 D HN 0.411 nan 8.370 nan 0.000 0.528 319 D N 0.700 121.028 120.400 -0.120 0.000 2.274 319 D HA 0.303 4.902 4.640 -0.069 0.000 0.239 319 D C -1.095 175.191 176.300 -0.023 0.000 1.104 319 D CA -0.632 53.344 54.000 -0.040 0.000 0.840 319 D CB 1.310 42.079 40.800 -0.052 0.000 1.100 319 D HN 0.021 nan 8.370 nan 0.000 0.477 320 L N 4.783 126.039 121.223 0.054 0.000 2.385 320 L HA 0.492 4.790 4.340 -0.069 0.000 0.273 320 L C -1.611 175.267 176.870 0.014 0.000 0.990 320 L CA -0.617 54.265 54.840 0.070 0.000 0.821 320 L CB 1.919 44.098 42.059 0.200 0.000 1.279 320 L HN 0.133 nan 8.230 nan 0.000 0.412 321 V N 5.211 125.089 119.914 -0.060 0.000 2.656 321 V HA 0.704 4.783 4.120 -0.069 0.000 0.307 321 V C -0.773 175.156 176.094 -0.275 0.000 1.051 321 V CA -0.678 61.520 62.300 -0.170 0.000 0.893 321 V CB 2.182 33.942 31.823 -0.105 0.000 0.999 321 V HN 0.538 nan 8.190 nan 0.000 0.426 322 V N 5.600 125.157 119.914 -0.595 0.000 2.588 322 V HA 0.583 4.662 4.120 -0.069 0.000 0.304 322 V C -0.568 175.241 176.094 -0.476 0.000 1.042 322 V CA -0.415 61.511 62.300 -0.624 0.000 0.877 322 V CB 1.981 33.151 31.823 -1.089 0.000 0.996 322 V HN 0.696 nan 8.190 nan 0.000 0.425 323 I N 4.865 125.297 120.570 -0.230 0.000 2.466 323 I HA 0.713 4.841 4.170 -0.069 0.000 0.289 323 I C -0.125 175.913 176.117 -0.131 0.000 1.026 323 I CA -0.341 60.882 61.300 -0.128 0.000 1.078 323 I CB 1.802 39.776 38.000 -0.042 0.000 1.249 323 I HN 0.900 nan 8.210 nan 0.000 0.429 324 C N 2.446 121.668 119.300 -0.131 0.000 3.336 324 C HA 0.572 4.990 4.460 -0.069 0.000 0.352 324 C C -0.622 174.287 174.990 -0.136 0.000 1.567 324 C CA -0.891 58.065 59.018 -0.103 0.000 1.328 324 C CB 1.863 29.580 27.740 -0.039 0.000 1.922 324 C HN 0.624 nan 8.230 nan 0.000 0.439 325 E N 1.822 121.965 120.200 -0.096 0.000 2.259 325 E HA 0.268 4.576 4.350 -0.069 0.000 0.281 325 E C 0.028 176.598 176.600 -0.050 0.000 1.037 325 E CA 0.490 56.835 56.400 -0.093 0.000 0.854 325 E CB 1.646 31.305 29.700 -0.068 0.000 1.051 325 E HN 0.703 nan 8.360 nan 0.000 0.409 326 S N 1.962 117.639 115.700 -0.038 0.000 2.533 326 S HA 0.208 4.637 4.470 -0.069 0.000 0.282 326 S C 0.601 175.211 174.600 0.016 0.000 1.304 326 S CA 0.016 58.238 58.200 0.038 0.000 1.063 326 S CB 0.488 63.761 63.200 0.122 0.000 0.881 326 S HN 0.522 nan 8.310 nan 0.000 0.493 327 A N 3.891 126.727 122.820 0.027 0.000 2.460 327 A HA 0.630 4.908 4.320 -0.069 0.000 0.258 327 A C 0.965 178.555 177.584 0.010 0.000 1.300 327 A CA 0.240 52.283 52.037 0.010 0.000 0.913 327 A CB -1.022 17.984 19.000 0.009 0.000 1.031 327 A HN 1.820 nan 8.150 nan 0.000 0.512 328 G N -1.522 107.288 108.800 0.016 0.000 2.587 328 G HA2 0.050 3.969 3.960 -0.069 0.000 0.686 328 G HA3 0.050 3.969 3.960 -0.069 0.000 0.686 328 G C 0.531 175.445 174.900 0.023 0.000 1.236 328 G CA 0.220 45.316 45.100 -0.006 0.000 0.820 328 G HN 1.014 nan 8.290 nan 0.000 0.645 329 T N -1.953 112.586 114.554 -0.025 0.000 2.777 329 T HA -0.122 4.186 4.350 -0.069 0.000 0.266 329 T C 2.093 176.825 174.700 0.052 0.000 1.040 329 T CA 2.250 64.362 62.100 0.020 0.000 1.141 329 T CB -0.178 68.638 68.868 -0.086 0.000 0.868 329 T HN 0.684 nan 8.240 nan 0.000 0.444 330 Q N 1.412 121.222 119.800 0.016 0.000 2.079 330 Q HA -0.040 4.259 4.340 -0.069 0.000 0.200 330 Q C 2.177 178.187 176.000 0.017 0.000 0.974 330 Q CA 1.679 57.491 55.803 0.015 0.000 0.840 330 Q CB -0.329 28.411 28.738 0.002 0.000 0.898 330 Q HN 0.688 nan 8.270 nan 0.000 0.430 331 E N 0.247 120.457 120.200 0.016 0.000 2.077 331 E HA -0.159 4.149 4.350 -0.069 0.000 0.193 331 E C 1.619 178.230 176.600 0.018 0.000 0.989 331 E CA 1.376 57.784 56.400 0.014 0.000 0.800 331 E CB -0.132 29.575 29.700 0.012 0.000 0.746 331 E HN 0.378 nan 8.360 nan 0.000 0.452 332 D N 0.195 120.620 120.400 0.042 0.000 2.097 332 D HA -0.134 4.465 4.640 -0.069 0.000 0.195 332 D C 1.894 178.190 176.300 -0.007 0.000 0.989 332 D CA 1.594 55.619 54.000 0.040 0.000 0.827 332 D CB -0.413 40.468 40.800 0.136 0.000 0.966 332 D HN 0.211 nan 8.370 nan 0.000 0.456 333 A N 0.912 123.741 122.820 0.015 0.000 1.933 333 A HA -0.048 4.231 4.320 -0.069 0.000 0.218 333 A C 2.297 179.865 177.584 -0.028 0.000 1.175 333 A CA 2.246 54.275 52.037 -0.013 0.000 0.628 333 A CB -0.731 18.277 19.000 0.013 0.000 0.814 333 A HN 0.235 nan 8.150 nan 0.000 0.444 334 A N -0.497 122.316 122.820 -0.012 0.000 1.883 334 A HA -0.107 4.172 4.320 -0.069 0.000 0.217 334 A C 2.452 180.025 177.584 -0.017 0.000 1.186 334 A CA 2.147 54.177 52.037 -0.011 0.000 0.624 334 A CB -1.010 17.988 19.000 -0.003 0.000 0.822 334 A HN 0.450 nan 8.150 nan 0.000 0.444 335 S N -0.339 115.348 115.700 -0.022 0.000 2.383 335 S HA -0.120 4.309 4.470 -0.069 0.000 0.229 335 S C 1.818 176.390 174.600 -0.046 0.000 1.030 335 S CA 1.409 59.596 58.200 -0.021 0.000 1.002 335 S CB -0.438 62.749 63.200 -0.022 0.000 0.829 335 S HN 0.492 nan 8.310 nan 0.000 0.467 336 L N 0.682 121.824 121.223 -0.135 0.000 2.083 336 L HA -0.089 4.210 4.340 -0.069 0.000 0.209 336 L C 2.723 179.567 176.870 -0.044 0.000 1.083 336 L CA 1.078 55.781 54.840 -0.229 0.000 0.752 336 L CB -0.276 41.562 42.059 -0.368 0.000 0.899 336 L HN 0.259 nan 8.230 nan 0.000 0.433 337 R N -0.538 119.948 120.500 -0.023 0.000 2.073 337 R HA -0.156 4.143 4.340 -0.069 0.000 0.234 337 R C 2.165 178.478 176.300 0.022 0.000 1.134 337 R CA 1.597 57.702 56.100 0.008 0.000 0.952 337 R CB -0.147 30.151 30.300 -0.003 0.000 0.850 337 R HN 0.154 nan 8.270 nan 0.000 0.433 338 V N 0.690 120.615 119.914 0.018 0.000 2.343 338 V HA -0.245 3.833 4.120 -0.069 0.000 0.247 338 V C 1.984 178.084 176.094 0.011 0.000 1.051 338 V CA 1.887 64.192 62.300 0.008 0.000 1.036 338 V CB -0.683 31.148 31.823 0.013 0.000 0.654 338 V HN 0.321 nan 8.190 nan 0.000 0.451 339 F N 1.574 121.465 119.950 -0.098 0.000 2.091 339 F HA -0.261 4.225 4.527 -0.069 0.000 0.299 339 F C 2.446 178.171 175.800 -0.126 0.000 1.103 339 F CA 2.444 60.375 58.000 -0.114 0.000 1.228 339 F CB -0.520 38.394 39.000 -0.144 0.000 0.984 339 F HN 0.122 nan 8.300 nan 0.000 0.477 340 T N -0.108 114.516 114.554 0.117 0.000 2.821 340 T HA -0.171 4.137 4.350 -0.069 0.000 0.267 340 T C 1.683 176.362 174.700 -0.035 0.000 1.046 340 T CA 1.620 63.791 62.100 0.119 0.000 1.139 340 T CB -0.337 68.678 68.868 0.246 0.000 0.871 340 T HN 0.383 nan 8.240 nan 0.000 0.454 341 E N 1.140 121.302 120.200 -0.063 0.000 2.085 341 E HA -0.097 4.211 4.350 -0.069 0.000 0.194 341 E C 2.527 178.990 176.600 -0.229 0.000 0.994 341 E CA 1.093 57.428 56.400 -0.109 0.000 0.801 341 E CB -0.215 29.436 29.700 -0.082 0.000 0.743 341 E HN 0.490 nan 8.360 nan 0.000 0.453 342 A N 1.081 123.707 122.820 -0.324 0.000 1.873 342 A HA -0.166 4.113 4.320 -0.069 0.000 0.215 342 A C 2.151 179.276 177.584 -0.766 0.000 1.186 342 A CA 1.154 52.849 52.037 -0.571 0.000 0.616 342 A CB -0.291 18.420 19.000 -0.481 0.000 0.823 342 A HN 0.107 nan 8.150 nan 0.000 0.442 343 M N -0.116 119.156 119.600 -0.546 0.000 2.108 343 M HA -0.128 4.311 4.480 -0.069 0.000 0.261 343 M C 2.173 178.385 176.300 -0.148 0.000 1.066 343 M CA 2.086 57.192 55.300 -0.324 0.000 1.107 343 M CB -1.964 30.390 32.600 -0.410 0.000 1.356 343 M HN 0.452 nan 8.290 nan 0.000 0.406 344 T N 0.081 114.554 114.554 -0.136 0.000 2.746 344 T HA -0.108 4.201 4.350 -0.069 0.000 0.267 344 T C 1.954 176.583 174.700 -0.119 0.000 1.039 344 T CA 1.081 63.137 62.100 -0.072 0.000 1.142 344 T CB -0.202 68.634 68.868 -0.053 0.000 0.866 344 T HN 0.381 nan 8.240 nan 0.000 0.444 345 R N 0.113 120.473 120.500 -0.234 0.000 2.127 345 R HA -0.080 4.218 4.340 -0.069 0.000 0.238 345 R C 1.626 177.843 176.300 -0.138 0.000 1.134 345 R CA 1.165 57.125 56.100 -0.234 0.000 0.975 345 R CB -0.313 29.780 30.300 -0.345 0.000 0.865 345 R HN 0.449 nan 8.270 nan 0.000 0.447 346 Y N 0.042 120.272 120.300 -0.116 0.000 2.502 346 Y HA 0.114 4.623 4.550 -0.069 0.000 0.295 346 Y C 0.869 176.703 175.900 -0.109 0.000 1.193 346 Y CA -0.522 57.492 58.100 -0.143 0.000 1.295 346 Y CB -0.212 38.183 38.460 -0.107 0.000 1.059 346 Y HN -0.065 nan 8.280 nan 0.000 0.514 347 S N 0.116 115.842 115.700 0.043 0.000 3.797 347 S HA -0.118 4.310 4.470 -0.069 0.000 0.374 347 S C 0.026 174.637 174.600 0.017 0.000 0.970 347 S CA 0.474 58.687 58.200 0.021 0.000 1.177 347 S CB -1.373 61.829 63.200 0.003 0.000 0.891 347 S HN 0.673 nan 8.310 nan 0.000 0.491 348 A N 2.075 124.932 122.820 0.061 0.000 3.410 348 A HA 0.573 4.851 4.320 -0.069 0.000 0.276 348 A C -2.293 175.418 177.584 0.212 0.000 0.995 348 A CA -0.819 51.291 52.037 0.122 0.000 0.934 348 A CB 0.870 19.988 19.000 0.198 0.000 1.191 348 A HN 0.440 nan 8.150 nan 0.000 0.511 349 P HA 0.296 nan 4.420 nan 0.000 0.272 349 P C -2.915 174.443 177.300 0.097 0.000 1.223 349 P CA -1.027 62.130 63.100 0.095 0.000 0.784 349 P CB 0.598 32.289 31.700 -0.016 0.000 0.923 350 P HA 0.128 nan 4.420 nan 0.000 0.281 350 P C 0.639 177.875 177.300 -0.107 0.000 1.249 350 P CA 0.006 63.018 63.100 -0.146 0.000 0.810 350 P CB 0.994 32.609 31.700 -0.143 0.000 1.008 351 G N 1.963 110.685 108.800 -0.131 0.000 2.583 351 G HA2 0.003 3.922 3.960 -0.069 0.000 0.215 351 G HA3 0.003 3.922 3.960 -0.069 0.000 0.215 351 G C -0.039 174.815 174.900 -0.076 0.000 1.481 351 G CA 0.145 45.201 45.100 -0.073 0.000 0.948 351 G HN 0.462 nan 8.290 nan 0.000 0.511 352 D N 1.880 122.234 120.400 -0.078 0.000 2.345 352 D HA 0.329 4.928 4.640 -0.069 0.000 0.247 352 D C -2.219 174.034 176.300 -0.077 0.000 1.108 352 D CA -0.779 53.185 54.000 -0.059 0.000 0.894 352 D CB 1.387 42.164 40.800 -0.038 0.000 1.203 352 D HN -0.019 nan 8.370 nan 0.000 0.430 353 P HA 0.181 nan 4.420 nan 0.000 0.271 353 P C -2.375 174.922 177.300 -0.006 0.000 1.216 353 P CA -1.091 61.996 63.100 -0.021 0.000 0.776 353 P CB -0.155 31.542 31.700 -0.004 0.000 0.881 354 P HA 0.145 nan 4.420 nan 0.000 0.271 354 P C -0.808 176.489 177.300 -0.005 0.000 1.218 354 P CA 0.017 63.153 63.100 0.059 0.000 0.780 354 P CB 0.915 32.702 31.700 0.146 0.000 0.901 355 Q N 2.506 122.321 119.800 0.025 0.000 2.340 355 Q HA 0.403 4.702 4.340 -0.069 0.000 0.268 355 Q C -2.374 173.632 176.000 0.010 0.000 1.031 355 Q CA -2.114 53.693 55.803 0.006 0.000 0.804 355 Q CB 2.044 30.796 28.738 0.024 0.000 1.286 355 Q HN 0.358 nan 8.270 nan 0.000 0.448 356 P HA 0.078 nan 4.420 nan 0.000 0.271 356 P C -0.880 176.326 177.300 -0.157 0.000 1.216 356 P CA -0.027 63.011 63.100 -0.104 0.000 0.771 356 P CB 0.870 32.501 31.700 -0.114 0.000 0.864 357 E N 1.990 122.043 120.200 -0.244 0.000 2.266 357 E HA 0.231 4.540 4.350 -0.069 0.000 0.268 357 E C -0.604 175.826 176.600 -0.284 0.000 0.879 357 E CA -0.421 55.882 56.400 -0.162 0.000 0.762 357 E CB 1.508 31.194 29.700 -0.022 0.000 1.199 357 E HN 0.428 nan 8.360 nan 0.000 0.422 358 Y N -0.049 120.394 120.300 0.238 0.000 2.660 358 Y HA 0.192 4.701 4.550 -0.069 0.000 0.254 358 Y C 0.199 176.332 175.900 0.388 0.000 1.176 358 Y CA -0.381 57.919 58.100 0.333 0.000 1.195 358 Y CB 1.023 39.584 38.460 0.168 0.000 1.190 358 Y HN 0.237 nan 8.280 nan 0.000 0.535 359 D N 0.467 121.020 120.400 0.255 0.000 2.620 359 D HA 0.100 4.699 4.640 -0.069 0.000 0.252 359 D C 0.554 176.615 176.300 -0.397 0.000 1.207 359 D CA -0.313 53.689 54.000 0.003 0.000 0.884 359 D CB 1.980 42.793 40.800 0.021 0.000 1.262 359 D HN 0.159 nan 8.370 nan 0.000 0.552 360 L N 4.418 125.064 121.223 -0.961 0.000 2.127 360 L HA -0.076 4.222 4.340 -0.069 0.000 0.211 360 L C 1.628 178.160 176.870 -0.563 0.000 1.089 360 L CA 1.944 56.072 54.840 -1.187 0.000 0.757 360 L CB -0.248 40.891 42.059 -1.534 0.000 0.899 360 L HN 0.499 nan 8.230 nan 0.000 0.434 361 E N -0.784 119.192 120.200 -0.374 0.000 2.347 361 E HA -0.131 4.177 4.350 -0.069 0.000 0.196 361 E C 1.992 178.498 176.600 -0.156 0.000 1.008 361 E CA 0.752 57.021 56.400 -0.220 0.000 0.852 361 E CB -0.138 29.481 29.700 -0.134 0.000 0.783 361 E HN 0.537 nan 8.360 nan 0.000 0.505 362 L N 0.881 122.015 121.223 -0.148 0.000 2.558 362 L HA 0.138 4.436 4.340 -0.069 0.000 0.225 362 L C 0.758 177.579 176.870 -0.082 0.000 1.128 362 L CA -0.033 54.756 54.840 -0.085 0.000 0.868 362 L CB 0.076 42.109 42.059 -0.043 0.000 1.006 362 L HN 0.041 nan 8.230 nan 0.000 0.454 363 I N 0.068 120.561 120.570 -0.128 0.000 2.371 363 I HA 0.086 4.214 4.170 -0.069 0.000 0.290 363 I C 0.089 176.161 176.117 -0.075 0.000 1.028 363 I CA 0.172 61.415 61.300 -0.095 0.000 1.345 363 I CB 1.218 39.141 38.000 -0.128 0.000 1.407 363 I HN -0.093 nan 8.210 nan 0.000 0.501 364 T N 5.149 119.681 114.554 -0.038 0.000 2.771 364 T HA 0.520 4.828 4.350 -0.069 0.000 0.281 364 T C -0.295 174.401 174.700 -0.007 0.000 0.982 364 T CA -0.619 61.469 62.100 -0.020 0.000 0.978 364 T CB 1.061 69.924 68.868 -0.008 0.000 0.930 364 T HN 0.754 nan 8.240 nan 0.000 0.447 365 S N 0.634 116.333 115.700 -0.002 0.000 2.533 365 S HA 0.408 4.837 4.470 -0.069 0.000 0.271 365 S C -0.008 174.606 174.600 0.023 0.000 1.143 365 S CA -0.861 57.340 58.200 0.003 0.000 0.891 365 S CB 0.553 63.739 63.200 -0.023 0.000 1.105 365 S HN 0.903 nan 8.310 nan 0.000 0.468 366 C N 1.958 121.274 119.300 0.026 0.000 4.235 366 C HA -0.162 4.256 4.460 -0.069 0.000 0.301 366 C C 1.410 176.471 174.990 0.118 0.000 1.409 366 C CA 0.801 59.856 59.018 0.063 0.000 2.024 366 C CB -3.276 24.493 27.740 0.049 0.000 1.286 366 C HN 1.760 nan 8.230 nan 0.000 0.746 367 S N -1.781 113.974 115.700 0.092 0.000 3.380 367 S HA -0.199 4.230 4.470 -0.069 0.000 0.300 367 S C 0.277 174.937 174.600 0.101 0.000 1.255 367 S CA 1.306 59.562 58.200 0.094 0.000 0.963 367 S CB -0.879 62.394 63.200 0.121 0.000 1.106 367 S HN 1.045 nan 8.310 nan 0.000 0.629 368 S N 1.662 117.425 115.700 0.106 0.000 2.632 368 S HA 0.765 5.193 4.470 -0.069 0.000 0.289 368 S C -0.480 174.149 174.600 0.048 0.000 1.115 368 S CA -0.954 57.325 58.200 0.131 0.000 0.889 368 S CB 1.853 65.206 63.200 0.255 0.000 1.116 368 S HN 0.572 nan 8.310 nan 0.000 0.486 369 N N -0.668 118.047 118.700 0.025 0.000 2.416 369 N HA 0.441 5.140 4.740 -0.069 0.000 0.276 369 N C -1.390 174.060 175.510 -0.099 0.000 1.261 369 N CA -0.610 52.410 53.050 -0.052 0.000 0.790 369 N CB 1.079 39.525 38.487 -0.069 0.000 1.554 369 N HN 0.331 nan 8.380 nan 0.000 0.481 370 V N 0.516 120.334 119.914 -0.159 0.000 2.637 370 V HA 0.348 4.427 4.120 -0.069 0.000 0.296 370 V C 0.624 176.583 176.094 -0.225 0.000 1.046 370 V CA 0.105 62.279 62.300 -0.210 0.000 1.066 370 V CB 0.785 32.459 31.823 -0.248 0.000 0.968 370 V HN 0.851 nan 8.190 nan 0.000 0.483 371 S N 2.830 118.314 115.700 -0.361 0.000 2.685 371 S HA 0.766 5.195 4.470 -0.069 0.000 0.282 371 S C -1.310 173.156 174.600 -0.222 0.000 1.159 371 S CA -0.492 57.533 58.200 -0.291 0.000 0.833 371 S CB 2.070 65.078 63.200 -0.321 0.000 1.151 371 S HN 0.687 nan 8.310 nan 0.000 0.485 372 V N 1.477 121.381 119.914 -0.017 0.000 2.604 372 V HA 0.955 5.033 4.120 -0.069 0.000 0.305 372 V C -0.116 176.000 176.094 0.036 0.000 1.043 372 V CA 0.229 62.500 62.300 -0.048 0.000 0.888 372 V CB 0.972 32.642 31.823 -0.254 0.000 0.995 372 V HN 1.240 nan 8.190 nan 0.000 0.429 373 A N 5.281 128.026 122.820 -0.125 0.000 2.486 373 A HA 0.861 5.140 4.320 -0.069 0.000 0.277 373 A C -1.023 176.167 177.584 -0.657 0.000 1.282 373 A CA -0.642 51.149 52.037 -0.410 0.000 0.784 373 A CB 1.617 20.162 19.000 -0.759 0.000 1.350 373 A HN 0.924 nan 8.150 nan 0.000 0.454 374 H N 0.419 119.180 119.070 -0.514 0.000 2.572 374 H HA 0.358 4.874 4.556 -0.068 0.000 0.359 374 H C -1.025 174.049 175.328 -0.422 0.000 1.134 374 H CA -0.468 55.297 56.048 -0.472 0.000 1.187 374 H CB 1.792 31.215 29.762 -0.564 0.000 1.597 374 H HN 0.899 nan 8.280 nan 0.000 0.524 375 D N 0.911 121.252 120.400 -0.098 0.000 2.447 375 D HA 0.134 4.733 4.640 -0.069 0.000 0.265 375 D C 1.218 177.621 176.300 0.172 0.000 1.250 375 D CA -0.479 53.528 54.000 0.011 0.000 1.046 375 D CB 0.445 41.238 40.800 -0.012 0.000 1.095 375 D HN 0.450 nan 8.370 nan 0.000 0.555 376 A N -0.425 122.482 122.820 0.145 0.000 2.070 376 A HA -0.097 4.182 4.320 -0.069 0.000 0.220 376 A C 1.984 179.630 177.584 0.103 0.000 1.159 376 A CA 1.892 54.005 52.037 0.126 0.000 0.656 376 A CB -1.000 18.033 19.000 0.055 0.000 0.800 376 A HN 0.607 nan 8.150 nan 0.000 0.453 377 S N -2.121 113.629 115.700 0.083 0.000 2.603 377 S HA 0.363 4.792 4.470 -0.069 0.000 0.220 377 S C 1.430 176.073 174.600 0.073 0.000 0.967 377 S CA 1.105 59.341 58.200 0.059 0.000 0.920 377 S CB -0.221 63.001 63.200 0.037 0.000 0.773 377 S HN 1.862 nan 8.310 nan 0.000 0.529 378 G N 1.087 109.957 108.800 0.117 0.000 2.175 378 G HA2 -0.288 3.630 3.960 -0.069 0.000 0.244 378 G HA3 -0.288 3.630 3.960 -0.069 0.000 0.244 378 G C -0.014 174.966 174.900 0.133 0.000 0.982 378 G CA 0.186 45.348 45.100 0.103 0.000 0.641 378 G HN 0.754 nan 8.290 nan 0.000 0.527 379 K N 1.010 121.453 120.400 0.072 0.000 2.382 379 K HA 0.388 4.667 4.320 -0.069 0.000 0.275 379 K C 0.779 177.335 176.600 -0.074 0.000 1.009 379 K CA -0.518 55.781 56.287 0.019 0.000 0.970 379 K CB 0.248 32.737 32.500 -0.017 0.000 0.934 379 K HN 0.307 nan 8.250 nan 0.000 0.479 380 R N 2.104 122.494 120.500 -0.182 0.000 2.489 380 R HA 0.118 4.416 4.340 -0.069 0.000 0.287 380 R C -0.593 175.460 176.300 -0.411 0.000 1.053 380 R CA -0.221 55.589 56.100 -0.484 0.000 1.036 380 R CB 1.048 31.079 30.300 -0.448 0.000 0.966 380 R HN 0.371 nan 8.270 nan 0.000 0.432 381 V N 5.079 124.725 119.914 -0.447 0.000 2.638 381 V HA 0.387 4.465 4.120 -0.069 0.000 0.306 381 V C -1.397 174.540 176.094 -0.262 0.000 1.052 381 V CA -0.791 61.335 62.300 -0.288 0.000 0.885 381 V CB 1.400 33.128 31.823 -0.157 0.000 0.999 381 V HN 0.602 nan 8.190 nan 0.000 0.424 382 Y N 7.016 127.304 120.300 -0.020 0.000 2.301 382 Y HA 0.692 5.197 4.550 -0.075 0.000 0.325 382 Y C 0.077 176.028 175.900 0.086 0.000 1.203 382 Y CA 0.192 58.283 58.100 -0.015 0.000 1.255 382 Y CB 1.275 39.687 38.460 -0.081 0.000 1.232 382 Y HN 0.827 nan 8.280 nan 0.000 0.501 383 Y N 0.131 120.497 120.300 0.110 0.000 2.670 383 Y HA 0.680 5.186 4.550 -0.074 0.000 0.334 383 Y C -2.349 173.608 175.900 0.094 0.000 1.185 383 Y CA -1.931 56.210 58.100 0.068 0.000 1.053 383 Y CB 0.733 39.206 38.460 0.022 0.000 1.298 383 Y HN 0.461 nan 8.280 nan 0.000 0.459 384 L N 2.071 123.352 121.223 0.096 0.000 2.295 384 L HA 0.779 5.077 4.340 -0.069 0.000 0.285 384 L C -0.076 176.978 176.870 0.306 0.000 1.035 384 L CA 0.250 55.140 54.840 0.083 0.000 0.806 384 L CB 1.595 43.737 42.059 0.138 0.000 1.214 384 L HN 1.025 nan 8.230 nan 0.000 0.426 385 T N 4.193 118.877 114.554 0.216 0.000 2.804 385 T HA 0.853 5.162 4.350 -0.069 0.000 0.290 385 T C -1.113 173.703 174.700 0.193 0.000 1.099 385 T CA -0.628 61.672 62.100 0.333 0.000 1.011 385 T CB 1.190 70.244 68.868 0.309 0.000 1.291 385 T HN 0.830 nan 8.240 nan 0.000 0.523 386 R N 0.502 121.037 120.500 0.057 0.000 2.752 386 R HA 0.489 4.788 4.340 -0.069 0.000 0.271 386 R C -1.405 174.721 176.300 -0.290 0.000 1.026 386 R CA -0.999 55.029 56.100 -0.119 0.000 0.901 386 R CB 0.496 30.669 30.300 -0.211 0.000 1.243 386 R HN 0.515 nan 8.270 nan 0.000 0.463 387 D N 1.860 122.098 120.400 -0.270 0.000 2.450 387 D HA 0.045 4.643 4.640 -0.069 0.000 0.247 387 D C -1.406 174.544 176.300 -0.584 0.000 1.162 387 D CA -1.226 52.572 54.000 -0.337 0.000 0.879 387 D CB 1.259 41.946 40.800 -0.189 0.000 1.163 387 D HN 0.342 nan 8.370 nan 0.000 0.472 388 P HA 0.027 nan 4.420 nan 0.000 0.253 388 P C 1.053 178.058 177.300 -0.491 0.000 1.260 388 P CA 0.077 62.556 63.100 -1.034 0.000 0.800 388 P CB 0.295 31.264 31.700 -1.219 0.000 1.162 389 T N -0.325 114.050 114.554 -0.299 0.000 2.622 389 T HA -0.123 4.185 4.350 -0.069 0.000 0.266 389 T C 1.726 176.371 174.700 -0.091 0.000 1.047 389 T CA 2.321 64.337 62.100 -0.140 0.000 1.159 389 T CB -1.086 67.739 68.868 -0.071 0.000 0.863 389 T HN 0.200 nan 8.240 nan 0.000 0.422 390 T N 2.270 116.773 114.554 -0.085 0.000 2.737 390 T HA -0.042 4.267 4.350 -0.069 0.000 0.265 390 T C -0.562 174.106 174.700 -0.053 0.000 1.038 390 T CA 1.091 63.167 62.100 -0.041 0.000 1.144 390 T CB -1.298 67.576 68.868 0.010 0.000 0.866 390 T HN 0.329 nan 8.240 nan 0.000 0.434 391 P HA -0.044 nan 4.420 nan 0.000 0.216 391 P C 1.479 178.821 177.300 0.069 0.000 1.153 391 P CA 1.013 64.119 63.100 0.010 0.000 0.858 391 P CB -0.189 31.476 31.700 -0.058 0.000 0.789 392 L N -1.552 119.668 121.223 -0.005 0.000 2.109 392 L HA -0.083 4.216 4.340 -0.069 0.000 0.207 392 L C 2.510 179.428 176.870 0.079 0.000 1.086 392 L CA 1.270 56.136 54.840 0.044 0.000 0.760 392 L CB -1.138 40.907 42.059 -0.023 0.000 0.910 392 L HN -0.069 nan 8.230 nan 0.000 0.437 393 A N 0.446 123.299 122.820 0.054 0.000 1.883 393 A HA -0.232 4.046 4.320 -0.069 0.000 0.217 393 A C 2.389 180.046 177.584 0.121 0.000 1.186 393 A CA 1.692 53.779 52.037 0.083 0.000 0.624 393 A CB -0.496 18.528 19.000 0.040 0.000 0.822 393 A HN 0.326 nan 8.150 nan 0.000 0.444 394 R N -0.669 119.876 120.500 0.076 0.000 2.075 394 R HA -0.041 4.258 4.340 -0.069 0.000 0.232 394 R C 2.484 178.945 176.300 0.268 0.000 1.126 394 R CA 1.114 57.279 56.100 0.108 0.000 0.963 394 R CB -0.485 29.826 30.300 0.018 0.000 0.858 394 R HN 0.515 nan 8.270 nan 0.000 0.435 395 A N 1.461 124.465 122.820 0.308 0.000 1.940 395 A HA -0.139 4.140 4.320 -0.069 0.000 0.219 395 A C 2.392 180.225 177.584 0.414 0.000 1.176 395 A CA 1.705 54.042 52.037 0.499 0.000 0.631 395 A CB -0.611 18.719 19.000 0.550 0.000 0.814 395 A HN 0.399 nan 8.150 nan 0.000 0.446 396 A N -1.273 121.698 122.820 0.253 0.000 1.883 396 A HA -0.207 4.072 4.320 -0.069 0.000 0.217 396 A C 2.112 179.816 177.584 0.199 0.000 1.186 396 A CA 1.443 53.584 52.037 0.173 0.000 0.624 396 A CB -0.892 18.191 19.000 0.138 0.000 0.822 396 A HN 0.830 nan 8.150 nan 0.000 0.444 397 W N 0.874 122.224 121.300 0.083 0.000 2.355 397 W HA -0.154 4.464 4.660 -0.070 0.000 0.309 397 W C 1.775 178.350 176.519 0.094 0.000 1.206 397 W CA 1.981 59.361 57.345 0.058 0.000 1.284 397 W CB -0.354 29.124 29.460 0.030 0.000 1.145 397 W HN 0.553 nan 8.180 nan 0.000 0.502 398 E N -0.822 119.654 120.200 0.460 0.000 2.338 398 E HA -0.143 4.165 4.350 -0.069 0.000 0.197 398 E C 1.948 178.748 176.600 0.333 0.000 1.007 398 E CA 1.554 58.206 56.400 0.420 0.000 0.849 398 E CB -0.195 29.816 29.700 0.519 0.000 0.774 398 E HN 0.072 nan 8.360 nan 0.000 0.506 399 T N 0.158 114.882 114.554 0.283 0.000 2.833 399 T HA -0.113 4.195 4.350 -0.069 0.000 0.269 399 T C 1.709 176.405 174.700 -0.006 0.000 1.054 399 T CA 1.299 63.481 62.100 0.137 0.000 1.135 399 T CB 0.033 68.990 68.868 0.147 0.000 0.869 399 T HN 0.241 nan 8.240 nan 0.000 0.466 400 A N -0.114 122.666 122.820 -0.067 0.000 2.259 400 A HA 0.357 4.636 4.320 -0.069 0.000 0.213 400 A C 0.920 178.382 177.584 -0.204 0.000 1.209 400 A CA -0.105 51.834 52.037 -0.165 0.000 0.910 400 A CB 0.561 19.421 19.000 -0.235 0.000 0.946 400 A HN 0.081 nan 8.150 nan 0.000 0.497 401 R N 0.264 120.672 120.500 -0.153 0.000 2.628 401 R HA 0.373 4.671 4.340 -0.069 0.000 0.288 401 R C -1.652 174.636 176.300 -0.019 0.000 0.980 401 R CA -0.510 55.535 56.100 -0.091 0.000 0.891 401 R CB 0.914 31.230 30.300 0.026 0.000 1.188 401 R HN 0.506 nan 8.270 nan 0.000 0.450 402 H N 0.680 119.827 119.070 0.129 0.000 2.722 402 H HA 0.197 4.711 4.556 -0.070 0.000 0.328 402 H C 0.567 175.972 175.328 0.129 0.000 1.067 402 H CA 0.531 56.657 56.048 0.130 0.000 1.447 402 H CB 0.927 30.738 29.762 0.082 0.000 1.469 402 H HN 0.542 nan 8.280 nan 0.000 0.544 403 T N 0.208 114.908 114.554 0.244 0.000 2.930 403 T HA 0.241 4.550 4.350 -0.069 0.000 0.290 403 T C -1.712 173.029 174.700 0.068 0.000 1.052 403 T CA -1.964 60.223 62.100 0.145 0.000 1.017 403 T CB 1.866 70.815 68.868 0.136 0.000 1.137 403 T HN 0.343 nan 8.240 nan 0.000 0.511 404 P HA 0.141 nan 4.420 nan 0.000 0.222 404 P C -0.048 177.240 177.300 -0.020 0.000 1.153 404 P CA 0.284 63.366 63.100 -0.030 0.000 0.798 404 P CB 0.101 31.774 31.700 -0.046 0.000 0.796 405 V N 1.863 121.765 119.914 -0.021 0.000 2.487 405 V HA 0.239 4.318 4.120 -0.069 0.000 0.298 405 V C -0.107 175.951 176.094 -0.061 0.000 1.028 405 V CA -0.809 61.465 62.300 -0.043 0.000 0.860 405 V CB 1.660 33.456 31.823 -0.046 0.000 0.991 405 V HN 0.006 nan 8.190 nan 0.000 0.427 406 N N 3.095 121.709 118.700 -0.143 0.000 2.521 406 N HA 0.069 4.768 4.740 -0.069 0.000 0.236 406 N C 1.364 176.652 175.510 -0.370 0.000 1.067 406 N CA 0.179 53.058 53.050 -0.285 0.000 0.939 406 N CB 1.686 39.846 38.487 -0.545 0.000 1.201 406 N HN 0.836 nan 8.380 nan 0.000 0.511 407 S N 2.403 118.010 115.700 -0.155 0.000 2.382 407 S HA -0.127 4.301 4.470 -0.069 0.000 0.228 407 S C 1.855 176.421 174.600 -0.057 0.000 1.027 407 S CA 0.319 58.477 58.200 -0.070 0.000 0.991 407 S CB -0.426 62.785 63.200 0.019 0.000 0.823 407 S HN 0.798 nan 8.310 nan 0.000 0.469 408 W N 1.276 122.509 121.300 -0.111 0.000 2.342 408 W HA -0.044 4.574 4.660 -0.070 0.000 0.297 408 W C 1.721 178.170 176.519 -0.117 0.000 1.213 408 W CA 0.533 57.769 57.345 -0.182 0.000 1.251 408 W CB -1.039 27.956 29.460 -0.774 0.000 1.136 408 W HN 0.364 nan 8.180 nan 0.000 0.526 409 L N 2.828 123.458 121.223 -0.989 0.000 2.044 409 L HA 0.165 4.464 4.340 -0.069 0.000 0.205 409 L C 2.733 179.438 176.870 -0.274 0.000 1.075 409 L CA 2.837 57.169 54.840 -0.846 0.000 0.747 409 L CB -1.452 39.864 42.059 -1.239 0.000 0.903 409 L HN 0.055 nan 8.230 nan 0.000 0.435 410 G N -0.433 108.233 108.800 -0.224 0.000 2.469 410 G HA2 -0.343 3.575 3.960 -0.069 0.000 0.219 410 G HA3 -0.343 3.575 3.960 -0.069 0.000 0.219 410 G C 1.483 176.412 174.900 0.048 0.000 1.150 410 G CA 0.961 46.019 45.100 -0.070 0.000 0.763 410 G HN 0.461 nan 8.290 nan 0.000 0.561 411 N N 0.470 119.251 118.700 0.136 0.000 2.188 411 N HA -0.004 4.694 4.740 -0.069 0.000 0.184 411 N C 2.265 177.926 175.510 0.252 0.000 1.018 411 N CA 0.637 53.884 53.050 0.328 0.000 0.858 411 N CB -0.175 38.586 38.487 0.456 0.000 0.989 411 N HN 0.357 nan 8.380 nan 0.000 0.426 412 I N 0.901 121.585 120.570 0.190 0.000 2.226 412 I HA -0.218 3.911 4.170 -0.069 0.000 0.245 412 I C 1.999 178.183 176.117 0.111 0.000 1.100 412 I CA 0.837 62.231 61.300 0.157 0.000 1.374 412 I CB -0.129 38.036 38.000 0.275 0.000 1.057 412 I HN 0.039 nan 8.210 nan 0.000 0.413 413 I N -0.071 120.568 120.570 0.116 0.000 2.142 413 I HA -0.306 3.822 4.170 -0.069 0.000 0.240 413 I C 2.496 178.729 176.117 0.192 0.000 1.078 413 I CA 1.323 62.713 61.300 0.149 0.000 1.343 413 I CB -0.252 37.833 38.000 0.142 0.000 1.046 413 I HN 0.210 nan 8.210 nan 0.000 0.405 414 M N -0.733 118.908 119.600 0.069 0.000 2.288 414 M HA -0.102 4.336 4.480 -0.069 0.000 0.266 414 M C 1.065 177.223 176.300 -0.235 0.000 1.072 414 M CA 1.651 56.897 55.300 -0.090 0.000 1.132 414 M CB -0.669 31.744 32.600 -0.312 0.000 1.386 414 M HN 0.197 nan 8.290 nan 0.000 0.432 415 Y N -0.455 119.857 120.300 0.020 0.000 2.751 415 Y HA 0.469 4.983 4.550 -0.060 0.000 0.289 415 Y C 1.806 177.473 175.900 -0.388 0.000 1.110 415 Y CA -0.336 57.663 58.100 -0.167 0.000 1.251 415 Y CB -0.970 37.339 38.460 -0.252 0.000 1.178 415 Y HN 0.154 nan 8.280 nan 0.000 0.540 416 A N 1.041 123.681 122.820 -0.300 0.000 1.927 416 A HA -0.186 4.092 4.320 -0.069 0.000 0.220 416 A C -0.347 176.974 177.584 -0.438 0.000 1.185 416 A CA 1.760 53.574 52.037 -0.372 0.000 0.639 416 A CB -1.415 17.353 19.000 -0.386 0.000 0.820 416 A HN 0.292 nan 8.150 nan 0.000 0.451 417 P HA 0.018 nan 4.420 nan 0.000 0.233 417 P C 0.640 177.716 177.300 -0.373 0.000 1.167 417 P CA 1.252 64.103 63.100 -0.415 0.000 0.770 417 P CB -0.452 31.028 31.700 -0.367 0.000 0.837 418 T N -2.800 111.526 114.554 -0.380 0.000 2.899 418 T HA 0.155 4.463 4.350 -0.069 0.000 0.295 418 T C 1.109 175.416 174.700 -0.655 0.000 1.033 418 T CA -0.699 61.131 62.100 -0.450 0.000 1.084 418 T CB 0.681 69.113 68.868 -0.727 0.000 0.979 418 T HN -0.183 nan 8.240 nan 0.000 0.532 419 L N 2.076 122.803 121.223 -0.827 0.000 2.012 419 L HA -0.001 4.298 4.340 -0.069 0.000 0.210 419 L C 2.396 178.957 176.870 -0.516 0.000 1.073 419 L CA 1.812 56.120 54.840 -0.887 0.000 0.748 419 L CB -0.914 40.546 42.059 -0.998 0.000 0.891 419 L HN 0.927 nan 8.230 nan 0.000 0.431 420 W N -0.865 120.229 121.300 -0.343 0.000 2.418 420 W HA 0.090 4.716 4.660 -0.057 0.000 0.292 420 W C 2.013 178.409 176.519 -0.206 0.000 1.213 420 W CA 0.751 57.936 57.345 -0.267 0.000 1.283 420 W CB -1.379 27.955 29.460 -0.209 0.000 1.119 420 W HN 0.309 nan 8.180 nan 0.000 0.542 421 A N 1.857 124.176 122.820 -0.834 0.000 1.930 421 A HA -0.122 4.156 4.320 -0.069 0.000 0.217 421 A C 2.251 179.688 177.584 -0.244 0.000 1.175 421 A CA 1.676 53.392 52.037 -0.535 0.000 0.627 421 A CB -0.699 17.842 19.000 -0.765 0.000 0.815 421 A HN 0.319 nan 8.150 nan 0.000 0.443 422 R N -1.108 119.178 120.500 -0.356 0.000 2.062 422 R HA 0.102 4.401 4.340 -0.069 0.000 0.226 422 R C 2.246 178.439 176.300 -0.179 0.000 1.125 422 R CA 1.553 57.481 56.100 -0.288 0.000 0.966 422 R CB -0.320 29.656 30.300 -0.539 0.000 0.861 422 R HN 0.489 nan 8.270 nan 0.000 0.433 423 M N -0.230 119.145 119.600 -0.376 0.000 2.236 423 M HA -0.017 4.422 4.480 -0.069 0.000 0.266 423 M C 1.870 178.153 176.300 -0.028 0.000 1.070 423 M CA 1.539 56.718 55.300 -0.202 0.000 1.137 423 M CB 0.108 32.508 32.600 -0.332 0.000 1.378 423 M HN 0.121 nan 8.290 nan 0.000 0.426 424 I N -0.818 119.574 120.570 -0.296 0.000 3.132 424 I HA -0.087 4.042 4.170 -0.069 0.000 0.255 424 I C 2.059 178.020 176.117 -0.261 0.000 1.118 424 I CA 0.296 61.141 61.300 -0.758 0.000 1.463 424 I CB -0.170 37.304 38.000 -0.875 0.000 1.356 424 I HN 0.111 nan 8.210 nan 0.000 0.463 425 L N 0.240 121.486 121.223 0.038 0.000 2.017 425 L HA -0.186 4.113 4.340 -0.069 0.000 0.208 425 L C 2.650 179.806 176.870 0.477 0.000 1.073 425 L CA 1.599 56.645 54.840 0.343 0.000 0.745 425 L CB -0.437 41.870 42.059 0.414 0.000 0.894 425 L HN 0.289 nan 8.230 nan 0.000 0.432 426 M N -0.874 118.974 119.600 0.413 0.000 2.086 426 M HA -0.173 4.265 4.480 -0.069 0.000 0.261 426 M C 2.346 179.127 176.300 0.802 0.000 1.067 426 M CA 1.983 57.638 55.300 0.591 0.000 1.116 426 M CB -0.604 32.161 32.600 0.276 0.000 1.348 426 M HN 0.237 nan 8.290 nan 0.000 0.407 427 T N -1.228 113.764 114.554 0.730 0.000 2.652 427 T HA -0.234 4.075 4.350 -0.069 0.000 0.267 427 T C 1.665 176.647 174.700 0.470 0.000 1.039 427 T CA 1.963 64.461 62.100 0.663 0.000 1.153 427 T CB -0.541 68.756 68.868 0.715 0.000 0.863 427 T HN 0.454 nan 8.240 nan 0.000 0.428 428 H N 0.318 119.546 119.070 0.263 0.000 2.299 428 H HA 0.012 4.526 4.556 -0.070 0.000 0.302 428 H C 1.799 176.998 175.328 -0.216 0.000 1.078 428 H CA 1.559 57.627 56.048 0.033 0.000 1.323 428 H CB -0.509 29.135 29.762 -0.197 0.000 1.381 428 H HN 0.352 nan 8.280 nan 0.000 0.498 429 F N -1.056 118.839 119.950 -0.092 0.000 2.259 429 F HA -0.015 4.471 4.527 -0.068 0.000 0.298 429 F C 1.999 177.606 175.800 -0.322 0.000 1.088 429 F CA 0.574 58.276 58.000 -0.496 0.000 1.358 429 F CB -0.547 37.759 39.000 -1.157 0.000 1.040 429 F HN 0.139 nan 8.300 nan 0.000 0.505 430 F N -0.516 119.507 119.950 0.121 0.000 2.216 430 F HA -0.204 4.280 4.527 -0.073 0.000 0.300 430 F C 2.741 178.553 175.800 0.021 0.000 1.085 430 F CA 1.548 59.631 58.000 0.138 0.000 1.326 430 F CB -0.916 38.257 39.000 0.289 0.000 1.027 430 F HN -0.089 nan 8.300 nan 0.000 0.497 431 S N 0.347 116.112 115.700 0.108 0.000 2.356 431 S HA -0.162 4.267 4.470 -0.069 0.000 0.223 431 S C 2.160 176.712 174.600 -0.079 0.000 1.032 431 S CA 1.336 59.534 58.200 -0.004 0.000 1.005 431 S CB -0.449 62.737 63.200 -0.023 0.000 0.867 431 S HN 0.312 nan 8.310 nan 0.000 0.449 432 I N 1.236 121.688 120.570 -0.198 0.000 2.179 432 I HA -0.199 3.930 4.170 -0.069 0.000 0.242 432 I C 2.239 178.303 176.117 -0.088 0.000 1.088 432 I CA 1.255 62.434 61.300 -0.200 0.000 1.357 432 I CB -0.377 37.419 38.000 -0.341 0.000 1.051 432 I HN 0.321 nan 8.210 nan 0.000 0.409 433 L N -0.031 121.146 121.223 -0.078 0.000 2.056 433 L HA -0.211 4.087 4.340 -0.069 0.000 0.207 433 L C 2.561 179.438 176.870 0.012 0.000 1.078 433 L CA 1.090 55.914 54.840 -0.025 0.000 0.749 433 L CB -0.534 41.483 42.059 -0.071 0.000 0.901 433 L HN 0.245 nan 8.230 nan 0.000 0.433 434 L N 0.026 121.268 121.223 0.031 0.000 1.978 434 L HA -0.305 3.994 4.340 -0.069 0.000 0.218 434 L C 2.862 179.746 176.870 0.023 0.000 1.075 434 L CA 1.669 56.539 54.840 0.050 0.000 0.767 434 L CB -0.636 41.456 42.059 0.056 0.000 0.890 434 L HN 0.285 nan 8.230 nan 0.000 0.434 435 A N -1.272 121.549 122.820 0.002 0.000 1.978 435 A HA -0.213 4.066 4.320 -0.069 0.000 0.220 435 A C 1.989 179.576 177.584 0.006 0.000 1.170 435 A CA 1.510 53.545 52.037 -0.004 0.000 0.636 435 A CB -0.269 18.718 19.000 -0.022 0.000 0.810 435 A HN 0.527 nan 8.150 nan 0.000 0.448 436 Q N -0.780 119.028 119.800 0.013 0.000 2.282 436 Q HA 0.105 4.404 4.340 -0.069 0.000 0.206 436 Q C -0.537 175.482 176.000 0.032 0.000 0.878 436 Q CA 0.221 56.039 55.803 0.026 0.000 0.944 436 Q CB 0.083 28.845 28.738 0.040 0.000 1.100 436 Q HN 0.771 nan 8.270 nan 0.000 0.509 437 E N 0.939 121.158 120.200 0.032 0.000 2.269 437 E HA -0.253 4.056 4.350 -0.069 0.000 0.223 437 E C -0.180 176.446 176.600 0.044 0.000 1.244 437 E CA 0.308 56.731 56.400 0.039 0.000 0.713 437 E CB -0.967 28.753 29.700 0.033 0.000 1.178 437 E HN 0.466 nan 8.360 nan 0.000 0.370 438 Q N -0.387 119.442 119.800 0.049 0.000 2.155 438 Q HA 0.092 4.391 4.340 -0.069 0.000 0.220 438 Q C 1.275 177.312 176.000 0.061 0.000 0.819 438 Q CA -0.482 55.355 55.803 0.056 0.000 1.032 438 Q CB 0.466 29.244 28.738 0.066 0.000 1.151 438 Q HN 0.182 nan 8.270 nan 0.000 0.487 439 L N 1.708 122.968 121.223 0.063 0.000 2.079 439 L HA -0.222 4.077 4.340 -0.069 0.000 0.210 439 L C 2.383 179.305 176.870 0.086 0.000 1.081 439 L CA 1.888 56.773 54.840 0.075 0.000 0.752 439 L CB -0.604 41.530 42.059 0.126 0.000 0.896 439 L HN 0.409 nan 8.230 nan 0.000 0.433 440 E N -0.119 120.127 120.200 0.076 0.000 2.479 440 E HA -0.097 4.211 4.350 -0.069 0.000 0.193 440 E C 0.828 177.466 176.600 0.064 0.000 1.049 440 E CA -0.109 56.333 56.400 0.070 0.000 0.870 440 E CB -0.112 29.624 29.700 0.060 0.000 0.944 440 E HN 0.344 nan 8.360 nan 0.000 0.492 441 K N 1.745 122.184 120.400 0.065 0.000 2.379 441 K HA 0.312 4.591 4.320 -0.069 0.000 0.284 441 K C -0.389 176.254 176.600 0.071 0.000 1.044 441 K CA -0.046 56.278 56.287 0.062 0.000 0.974 441 K CB 0.748 33.283 32.500 0.057 0.000 0.962 441 K HN 0.074 nan 8.250 nan 0.000 0.474 442 A N 5.180 128.043 122.820 0.070 0.000 2.425 442 A HA 0.375 4.654 4.320 -0.069 0.000 0.249 442 A C -0.532 177.096 177.584 0.073 0.000 1.084 442 A CA -0.322 51.762 52.037 0.078 0.000 0.781 442 A CB 0.185 19.242 19.000 0.095 0.000 1.019 442 A HN 0.766 nan 8.150 nan 0.000 0.490 443 L N 1.552 122.809 121.223 0.057 0.000 2.370 443 L HA 0.396 4.695 4.340 -0.069 0.000 0.266 443 L C -0.967 175.912 176.870 0.016 0.000 1.002 443 L CA -1.063 53.793 54.840 0.027 0.000 0.818 443 L CB 2.180 44.227 42.059 -0.020 0.000 1.325 443 L HN 0.575 nan 8.230 nan 0.000 0.418 444 D N 1.203 121.613 120.400 0.017 0.000 2.256 444 D HA 0.457 5.055 4.640 -0.069 0.000 0.250 444 D C -0.434 175.835 176.300 -0.052 0.000 1.093 444 D CA -0.051 53.969 54.000 0.032 0.000 0.882 444 D CB 1.566 42.408 40.800 0.070 0.000 1.185 444 D HN 0.586 nan 8.370 nan 0.000 0.437 445 C N 0.556 119.834 119.300 -0.036 0.000 3.213 445 C HA 0.716 5.134 4.460 -0.069 0.000 0.319 445 C C -0.936 174.046 174.990 -0.014 0.000 1.386 445 C CA -0.830 58.139 59.018 -0.082 0.000 1.494 445 C CB 1.575 29.220 27.740 -0.158 0.000 1.905 445 C HN 0.492 nan 8.230 nan 0.000 0.456 446 Q N 0.601 120.385 119.800 -0.026 0.000 2.321 446 Q HA 0.718 5.016 4.340 -0.069 0.000 0.270 446 Q C -1.457 174.542 176.000 -0.002 0.000 1.032 446 Q CA -0.234 55.574 55.803 0.007 0.000 0.784 446 Q CB 2.311 31.050 28.738 0.002 0.000 1.264 446 Q HN 0.738 nan 8.270 nan 0.000 0.448 447 I N 2.524 123.095 120.570 0.003 0.000 2.466 447 I HA 0.217 4.345 4.170 -0.069 0.000 0.289 447 I C -0.850 175.297 176.117 0.051 0.000 1.026 447 I CA -0.862 60.382 61.300 -0.094 0.000 1.078 447 I CB 1.291 39.042 38.000 -0.416 0.000 1.249 447 I HN 0.640 nan 8.210 nan 0.000 0.429 448 Y N 5.093 125.432 120.300 0.065 0.000 3.396 448 Y HA -0.265 4.248 4.550 -0.062 0.000 0.214 448 Y C 1.485 177.330 175.900 -0.092 0.000 1.203 448 Y CA 1.108 59.202 58.100 -0.009 0.000 1.401 448 Y CB -2.038 36.421 38.460 -0.002 0.000 1.409 448 Y HN 0.998 nan 8.280 nan 0.000 0.594 449 G N -2.257 106.615 108.800 0.120 0.000 2.253 449 G HA2 -0.036 3.882 3.960 -0.069 0.000 0.251 449 G HA3 -0.036 3.882 3.960 -0.069 0.000 0.251 449 G C 0.468 175.396 174.900 0.048 0.000 0.998 449 G CA 0.179 45.319 45.100 0.066 0.000 0.621 449 G HN 1.538 nan 8.290 nan 0.000 0.524 450 A N -0.568 122.277 122.820 0.042 0.000 2.304 450 A HA 0.656 4.935 4.320 -0.069 0.000 0.301 450 A C 0.593 178.025 177.584 -0.254 0.000 1.132 450 A CA 0.422 52.365 52.037 -0.157 0.000 0.819 450 A CB 1.061 19.893 19.000 -0.279 0.000 1.094 450 A HN 1.534 nan 8.150 nan 0.000 0.492 451 C N 2.333 121.423 119.300 -0.350 0.000 2.330 451 C HA 0.756 5.174 4.460 -0.069 0.000 0.344 451 C C -1.086 173.583 174.990 -0.536 0.000 1.273 451 C CA -0.511 58.365 59.018 -0.237 0.000 1.879 451 C CB -1.337 26.393 27.740 -0.016 0.000 2.376 451 C HN 0.640 nan 8.230 nan 0.000 0.534 452 Y N 3.043 123.240 120.300 -0.172 0.000 2.446 452 Y HA 0.461 4.980 4.550 -0.052 0.000 0.345 452 Y C 0.448 176.341 175.900 -0.011 0.000 0.984 452 Y CA -0.355 57.665 58.100 -0.133 0.000 1.058 452 Y CB 1.794 40.108 38.460 -0.245 0.000 1.220 452 Y HN 0.601 nan 8.280 nan 0.000 0.455 453 S N 4.179 120.041 115.700 0.270 0.000 2.422 453 S HA 0.716 5.145 4.470 -0.069 0.000 0.298 453 S C -0.931 173.779 174.600 0.184 0.000 1.118 453 S CA -0.294 58.052 58.200 0.244 0.000 1.083 453 S CB -0.384 63.010 63.200 0.324 0.000 0.971 453 S HN 0.560 nan 8.310 nan 0.000 0.478 454 I N 3.867 124.507 120.570 0.117 0.000 2.569 454 I HA 0.324 4.452 4.170 -0.069 0.000 0.290 454 I C -0.346 175.810 176.117 0.065 0.000 1.088 454 I CA -0.614 60.739 61.300 0.089 0.000 1.047 454 I CB 2.301 40.350 38.000 0.081 0.000 1.237 454 I HN 0.570 nan 8.210 nan 0.000 0.421 455 E N 7.147 127.389 120.200 0.070 0.000 2.223 455 E HA 0.150 4.459 4.350 -0.069 0.000 0.282 455 E C -1.753 174.904 176.600 0.094 0.000 1.046 455 E CA -1.550 54.896 56.400 0.075 0.000 0.857 455 E CB 1.027 30.770 29.700 0.070 0.000 1.055 455 E HN 0.311 nan 8.360 nan 0.000 0.409 456 P HA -0.210 nan 4.420 nan 0.000 0.217 456 P C 1.013 178.468 177.300 0.259 0.000 1.151 456 P CA 1.193 64.382 63.100 0.148 0.000 0.849 456 P CB 0.194 31.922 31.700 0.046 0.000 0.787 457 L N -0.960 120.388 121.223 0.208 0.000 2.353 457 L HA -0.128 4.170 4.340 -0.069 0.000 0.220 457 L C 1.212 178.173 176.870 0.151 0.000 1.133 457 L CA 1.137 56.110 54.840 0.221 0.000 0.798 457 L CB -0.675 41.475 42.059 0.152 0.000 0.922 457 L HN -0.031 nan 8.230 nan 0.000 0.445 458 D N -0.491 119.979 120.400 0.117 0.000 2.340 458 D HA 0.026 4.625 4.640 -0.069 0.000 0.220 458 D C 2.183 178.525 176.300 0.070 0.000 1.039 458 D CA 0.258 54.293 54.000 0.059 0.000 0.866 458 D CB 0.323 41.137 40.800 0.023 0.000 0.913 458 D HN 0.284 nan 8.370 nan 0.000 0.523 459 L N 0.949 122.265 121.223 0.156 0.000 2.042 459 L HA -0.143 4.156 4.340 -0.069 0.000 0.210 459 L C -0.464 176.495 176.870 0.148 0.000 1.076 459 L CA 1.497 56.446 54.840 0.182 0.000 0.749 459 L CB -1.365 40.890 42.059 0.327 0.000 0.893 459 L HN 0.045 nan 8.230 nan 0.000 0.432 460 P HA -0.205 nan 4.420 nan 0.000 0.215 460 P C 1.351 178.685 177.300 0.057 0.000 1.157 460 P CA 1.354 64.472 63.100 0.031 0.000 0.874 460 P CB 0.038 31.591 31.700 -0.245 0.000 0.790 461 Q N -0.907 118.866 119.800 -0.045 0.000 2.119 461 Q HA -0.081 4.218 4.340 -0.069 0.000 0.201 461 Q C 2.196 178.160 176.000 -0.059 0.000 0.972 461 Q CA 1.210 56.973 55.803 -0.067 0.000 0.847 461 Q CB -0.886 27.794 28.738 -0.095 0.000 0.903 461 Q HN 0.260 nan 8.270 nan 0.000 0.433 462 I N 0.018 120.550 120.570 -0.063 0.000 2.226 462 I HA -0.262 3.867 4.170 -0.069 0.000 0.245 462 I C 1.985 178.064 176.117 -0.062 0.000 1.100 462 I CA 1.124 62.339 61.300 -0.143 0.000 1.374 462 I CB -0.220 37.695 38.000 -0.141 0.000 1.057 462 I HN 0.188 nan 8.210 nan 0.000 0.413 463 I N 0.482 121.096 120.570 0.074 0.000 2.226 463 I HA -0.297 3.832 4.170 -0.069 0.000 0.245 463 I C 2.642 178.784 176.117 0.041 0.000 1.100 463 I CA 1.462 62.838 61.300 0.126 0.000 1.374 463 I CB -0.386 37.710 38.000 0.159 0.000 1.057 463 I HN 0.289 nan 8.210 nan 0.000 0.413 464 E N 1.091 121.348 120.200 0.095 0.000 2.085 464 E HA -0.318 3.991 4.350 -0.069 0.000 0.194 464 E C 2.296 178.889 176.600 -0.012 0.000 0.994 464 E CA 1.410 57.852 56.400 0.070 0.000 0.801 464 E CB 0.029 29.821 29.700 0.153 0.000 0.743 464 E HN 0.174 nan 8.360 nan 0.000 0.453 465 R N 0.407 120.873 120.500 -0.057 0.000 2.092 465 R HA -0.039 4.259 4.340 -0.069 0.000 0.231 465 R C 2.258 178.485 176.300 -0.121 0.000 1.119 465 R CA 1.239 57.277 56.100 -0.103 0.000 0.970 465 R CB -0.293 29.904 30.300 -0.173 0.000 0.864 465 R HN 0.262 nan 8.270 nan 0.000 0.440 466 L N -1.294 119.833 121.223 -0.161 0.000 2.127 466 L HA -0.042 4.257 4.340 -0.069 0.000 0.203 466 L C 1.774 178.406 176.870 -0.396 0.000 1.080 466 L CA 1.098 55.774 54.840 -0.272 0.000 0.768 466 L CB -0.458 41.367 42.059 -0.389 0.000 0.924 466 L HN 0.369 nan 8.230 nan 0.000 0.444 467 H N -0.867 118.144 119.070 -0.098 0.000 2.885 467 H HA 0.283 4.807 4.556 -0.052 0.000 0.260 467 H C 0.972 176.223 175.328 -0.127 0.000 0.985 467 H CA 0.793 56.767 56.048 -0.123 0.000 1.210 467 H CB 1.089 30.743 29.762 -0.179 0.000 1.466 467 H HN 0.306 nan 8.280 nan 0.000 0.493 468 G N 0.941 109.730 108.800 -0.018 0.000 2.756 468 G HA2 -0.233 3.686 3.960 -0.069 0.000 0.678 468 G HA3 -0.233 3.686 3.960 -0.069 0.000 0.678 468 G C 0.646 175.503 174.900 -0.073 0.000 1.349 468 G CA -0.151 44.935 45.100 -0.023 0.000 0.847 468 G HN 0.225 nan 8.290 nan 0.000 0.548 469 L N 1.005 122.242 121.223 0.024 0.000 2.362 469 L HA -0.051 4.248 4.340 -0.069 0.000 0.219 469 L C 3.130 180.013 176.870 0.022 0.000 1.134 469 L CA 1.909 56.824 54.840 0.125 0.000 0.807 469 L CB -0.440 41.754 42.059 0.225 0.000 0.927 469 L HN 0.882 nan 8.230 nan 0.000 0.447 470 S N 0.007 115.681 115.700 -0.042 0.000 2.442 470 S HA -0.145 4.283 4.470 -0.069 0.000 0.236 470 S C 2.127 176.635 174.600 -0.153 0.000 1.007 470 S CA 0.740 58.905 58.200 -0.059 0.000 0.965 470 S CB -0.288 62.880 63.200 -0.053 0.000 0.773 470 S HN 0.359 nan 8.310 nan 0.000 0.504 471 A N 0.751 123.382 122.820 -0.316 0.000 2.076 471 A HA 0.132 4.410 4.320 -0.069 0.000 0.220 471 A C 1.462 178.810 177.584 -0.393 0.000 1.160 471 A CA 1.033 52.794 52.037 -0.459 0.000 0.653 471 A CB -0.837 17.775 19.000 -0.647 0.000 0.801 471 A HN 0.608 nan 8.150 nan 0.000 0.455 472 F N -0.837 119.122 119.950 0.015 0.000 2.765 472 F HA 0.222 4.718 4.527 -0.052 0.000 0.302 472 F C 1.749 177.583 175.800 0.057 0.000 1.111 472 F CA 0.458 58.488 58.000 0.050 0.000 1.359 472 F CB 0.122 39.173 39.000 0.084 0.000 1.097 472 F HN 0.085 nan 8.300 nan 0.000 0.577 473 S N -0.858 114.926 115.700 0.141 0.000 2.687 473 S HA 0.295 4.724 4.470 -0.069 0.000 0.247 473 S C 0.521 175.182 174.600 0.101 0.000 1.050 473 S CA -0.298 57.974 58.200 0.121 0.000 1.063 473 S CB 0.477 63.735 63.200 0.097 0.000 1.039 473 S HN -0.013 nan 8.310 nan 0.000 0.580 474 L N 3.563 124.774 121.223 -0.020 0.000 2.514 474 L HA 0.226 4.525 4.340 -0.069 0.000 0.280 474 L C 0.468 177.270 176.870 -0.113 0.000 1.223 474 L CA 0.600 55.332 54.840 -0.180 0.000 0.864 474 L CB 0.009 41.809 42.059 -0.432 0.000 1.118 474 L HN 0.564 nan 8.230 nan 0.000 0.494 475 H N -1.569 117.289 119.070 -0.354 0.000 2.918 475 H HA 0.334 4.847 4.556 -0.072 0.000 0.303 475 H C -0.334 174.856 175.328 -0.232 0.000 1.380 475 H CA -0.742 55.167 56.048 -0.230 0.000 1.134 475 H CB 0.970 30.713 29.762 -0.031 0.000 1.842 475 H HN 0.381 nan 8.280 nan 0.000 0.533 476 S N -0.240 115.420 115.700 -0.067 0.000 3.572 476 S HA -0.232 4.197 4.470 -0.069 0.000 0.394 476 S C -0.688 173.908 174.600 -0.008 0.000 0.923 476 S CA 0.495 58.677 58.200 -0.030 0.000 1.291 476 S CB -2.310 60.776 63.200 -0.189 0.000 0.914 476 S HN 0.502 nan 8.310 nan 0.000 0.545 477 Y N 1.637 121.963 120.300 0.045 0.000 2.330 477 Y HA 0.315 4.821 4.550 -0.073 0.000 0.341 477 Y C 1.419 177.369 175.900 0.083 0.000 1.278 477 Y CA 0.284 58.419 58.100 0.060 0.000 1.453 477 Y CB 0.428 38.916 38.460 0.045 0.000 1.342 477 Y HN 0.540 nan 8.280 nan 0.000 0.590 478 S N 1.319 117.172 115.700 0.255 0.000 2.576 478 S HA 0.129 4.557 4.470 -0.069 0.000 0.276 478 S C -2.037 172.645 174.600 0.136 0.000 1.339 478 S CA -1.125 57.167 58.200 0.154 0.000 1.039 478 S CB 1.197 64.466 63.200 0.115 0.000 0.902 478 S HN 0.429 nan 8.310 nan 0.000 0.516 479 P HA -0.039 nan 4.420 nan 0.000 0.216 479 P C 1.757 179.097 177.300 0.067 0.000 1.153 479 P CA 1.727 64.873 63.100 0.078 0.000 0.858 479 P CB -0.474 31.262 31.700 0.060 0.000 0.789 480 G N -0.054 108.783 108.800 0.061 0.000 2.446 480 G HA2 -0.304 3.615 3.960 -0.069 0.000 0.217 480 G HA3 -0.304 3.615 3.960 -0.069 0.000 0.217 480 G C 1.679 176.609 174.900 0.051 0.000 1.168 480 G CA 1.068 46.196 45.100 0.046 0.000 0.771 480 G HN 0.268 nan 8.290 nan 0.000 0.551 481 E N 0.572 120.821 120.200 0.081 0.000 2.072 481 E HA -0.037 4.272 4.350 -0.069 0.000 0.191 481 E C 2.447 179.089 176.600 0.070 0.000 0.985 481 E CA 0.766 57.224 56.400 0.096 0.000 0.801 481 E CB -0.385 29.427 29.700 0.186 0.000 0.750 481 E HN 0.507 nan 8.360 nan 0.000 0.452 482 I N 0.842 121.458 120.570 0.077 0.000 2.179 482 I HA -0.285 3.844 4.170 -0.069 0.000 0.242 482 I C 1.867 178.006 176.117 0.036 0.000 1.088 482 I CA 1.130 62.459 61.300 0.049 0.000 1.357 482 I CB -0.390 37.652 38.000 0.071 0.000 1.051 482 I HN 0.144 nan 8.210 nan 0.000 0.409 483 N N 0.621 119.344 118.700 0.039 0.000 2.166 483 N HA -0.198 4.501 4.740 -0.069 0.000 0.186 483 N C 1.867 177.384 175.510 0.013 0.000 1.019 483 N CA 1.088 54.155 53.050 0.028 0.000 0.856 483 N CB -0.431 38.074 38.487 0.029 0.000 0.993 483 N HN 0.364 nan 8.380 nan 0.000 0.426 484 R N 0.886 121.389 120.500 0.006 0.000 2.066 484 R HA -0.017 4.281 4.340 -0.069 0.000 0.232 484 R C 1.826 178.102 176.300 -0.041 0.000 1.131 484 R CA 0.943 57.031 56.100 -0.020 0.000 0.955 484 R CB -0.227 30.055 30.300 -0.030 0.000 0.851 484 R HN -0.066 nan 8.270 nan 0.000 0.432 485 V N 1.379 121.274 119.914 -0.033 0.000 2.255 485 V HA -0.266 3.812 4.120 -0.069 0.000 0.247 485 V C 2.547 178.629 176.094 -0.020 0.000 1.051 485 V CA 2.082 64.355 62.300 -0.045 0.000 1.018 485 V CB -0.905 30.916 31.823 -0.003 0.000 0.641 485 V HN 0.593 nan 8.190 nan 0.000 0.445 486 A N 0.502 123.326 122.820 0.007 0.000 1.902 486 A HA -0.233 4.046 4.320 -0.069 0.000 0.217 486 A C 2.576 180.171 177.584 0.020 0.000 1.181 486 A CA 2.465 54.517 52.037 0.025 0.000 0.623 486 A CB -0.804 18.216 19.000 0.034 0.000 0.818 486 A HN 0.695 nan 8.150 nan 0.000 0.443 487 S N -1.039 114.666 115.700 0.009 0.000 2.383 487 S HA -0.179 4.250 4.470 -0.069 0.000 0.227 487 S C 1.935 176.539 174.600 0.006 0.000 1.026 487 S CA 1.429 59.636 58.200 0.011 0.000 0.981 487 S CB -1.209 61.995 63.200 0.008 0.000 0.818 487 S HN 0.562 nan 8.310 nan 0.000 0.472 488 C N 1.541 120.829 119.300 -0.020 0.000 2.425 488 C HA 0.119 4.538 4.460 -0.069 0.000 0.277 488 C C 2.684 177.668 174.990 -0.011 0.000 1.280 488 C CA 0.644 59.642 59.018 -0.033 0.000 1.744 488 C CB -1.604 26.079 27.740 -0.096 0.000 1.989 488 C HN 0.617 nan 8.230 nan 0.000 0.491 489 L N 0.186 121.409 121.223 -0.000 0.000 2.046 489 L HA -0.149 4.150 4.340 -0.069 0.000 0.208 489 L C 2.852 179.733 176.870 0.017 0.000 1.077 489 L CA 1.539 56.394 54.840 0.024 0.000 0.747 489 L CB -0.816 41.282 42.059 0.065 0.000 0.896 489 L HN 0.339 nan 8.230 nan 0.000 0.432 490 R N 0.388 120.906 120.500 0.030 0.000 2.081 490 R HA -0.193 4.105 4.340 -0.069 0.000 0.235 490 R C 2.367 178.721 176.300 0.091 0.000 1.131 490 R CA 1.445 57.572 56.100 0.045 0.000 0.960 490 R CB -0.267 30.065 30.300 0.052 0.000 0.856 490 R HN 0.299 nan 8.270 nan 0.000 0.436 491 K N 0.571 121.023 120.400 0.087 0.000 2.032 491 K HA -0.154 4.125 4.320 -0.069 0.000 0.209 491 K C 1.425 178.160 176.600 0.224 0.000 1.048 491 K CA 1.281 57.649 56.287 0.135 0.000 0.927 491 K CB 0.088 32.634 32.500 0.076 0.000 0.712 491 K HN 0.011 nan 8.250 nan 0.000 0.441 492 L N 0.135 121.414 121.223 0.095 0.000 2.558 492 L HA 0.209 4.507 4.340 -0.069 0.000 0.225 492 L C 0.961 177.696 176.870 -0.224 0.000 1.128 492 L CA 1.252 56.128 54.840 0.060 0.000 0.868 492 L CB -0.099 41.985 42.059 0.041 0.000 1.006 492 L HN 0.505 nan 8.230 nan 0.000 0.454 493 G N 0.182 108.704 108.800 -0.464 0.000 2.272 493 G HA2 -0.217 3.701 3.960 -0.069 0.000 0.280 493 G HA3 -0.217 3.701 3.960 -0.069 0.000 0.280 493 G C 0.097 174.842 174.900 -0.259 0.000 1.067 493 G CA 0.261 44.934 45.100 -0.712 0.000 0.902 493 G HN 0.123 nan 8.290 nan 0.000 0.500 494 V N 0.725 120.588 119.914 -0.084 0.000 2.567 494 V HA 0.449 4.528 4.120 -0.069 0.000 0.289 494 V C -1.244 174.919 176.094 0.114 0.000 1.049 494 V CA -1.661 60.682 62.300 0.071 0.000 0.969 494 V CB 1.572 33.475 31.823 0.132 0.000 0.995 494 V HN 0.192 nan 8.190 nan 0.000 0.471 495 P HA 0.125 nan 4.420 nan 0.000 0.266 495 P C -2.482 174.924 177.300 0.177 0.000 1.193 495 P CA -0.711 62.403 63.100 0.023 0.000 0.770 495 P CB -0.226 31.306 31.700 -0.280 0.000 0.836 496 P HA 0.074 nan 4.420 nan 0.000 0.272 496 P C 0.932 178.392 177.300 0.268 0.000 1.240 496 P CA -0.073 63.121 63.100 0.155 0.000 0.791 496 P CB 0.706 32.452 31.700 0.076 0.000 0.978 497 L N 0.456 121.843 121.223 0.273 0.000 2.127 497 L HA -0.207 4.092 4.340 -0.069 0.000 0.211 497 L C 2.848 179.894 176.870 0.293 0.000 1.089 497 L CA 1.761 56.798 54.840 0.328 0.000 0.757 497 L CB -0.769 41.396 42.059 0.177 0.000 0.899 497 L HN 0.486 nan 8.230 nan 0.000 0.434 498 R N -0.264 120.347 120.500 0.184 0.000 2.120 498 R HA -0.107 4.191 4.340 -0.069 0.000 0.234 498 R C 1.950 178.328 176.300 0.130 0.000 1.123 498 R CA 1.449 57.641 56.100 0.153 0.000 0.975 498 R CB -0.959 29.396 30.300 0.092 0.000 0.866 498 R HN 0.129 nan 8.270 nan 0.000 0.446 499 V N 0.499 120.434 119.914 0.035 0.000 2.358 499 V HA -0.183 3.895 4.120 -0.069 0.000 0.246 499 V C 1.953 178.001 176.094 -0.075 0.000 1.047 499 V CA 1.813 64.046 62.300 -0.111 0.000 1.035 499 V CB -0.693 30.944 31.823 -0.310 0.000 0.658 499 V HN 0.393 nan 8.190 nan 0.000 0.452 500 W N 0.162 121.560 121.300 0.164 0.000 2.363 500 W HA -0.118 4.502 4.660 -0.065 0.000 0.296 500 W C 2.744 179.463 176.519 0.334 0.000 1.212 500 W CA 1.521 59.002 57.345 0.227 0.000 1.260 500 W CB -0.283 29.302 29.460 0.209 0.000 1.131 500 W HN 0.056 nan 8.180 nan 0.000 0.530 501 R N -0.265 120.559 120.500 0.540 0.000 2.073 501 R HA -0.231 4.068 4.340 -0.069 0.000 0.234 501 R C 2.055 178.505 176.300 0.250 0.000 1.134 501 R CA 2.163 58.565 56.100 0.503 0.000 0.952 501 R CB -0.765 29.798 30.300 0.437 0.000 0.850 501 R HN 0.239 nan 8.270 nan 0.000 0.433 502 H N 0.126 119.263 119.070 0.112 0.000 2.319 502 H HA -0.077 4.438 4.556 -0.069 0.000 0.299 502 H C 2.108 177.432 175.328 -0.007 0.000 1.092 502 H CA 2.352 58.412 56.048 0.021 0.000 1.302 502 H CB 0.147 29.901 29.762 -0.014 0.000 1.373 502 H HN 0.154 nan 8.280 nan 0.000 0.497 503 R N -0.393 120.182 120.500 0.125 0.000 2.092 503 R HA -0.039 4.259 4.340 -0.069 0.000 0.231 503 R C 2.544 178.837 176.300 -0.011 0.000 1.119 503 R CA 0.901 57.031 56.100 0.050 0.000 0.970 503 R CB -0.209 30.135 30.300 0.074 0.000 0.864 503 R HN 0.370 nan 8.270 nan 0.000 0.440 504 A N 1.157 124.011 122.820 0.057 0.000 1.972 504 A HA -0.166 4.113 4.320 -0.069 0.000 0.219 504 A C 2.052 179.409 177.584 -0.378 0.000 1.169 504 A CA 1.156 53.104 52.037 -0.148 0.000 0.635 504 A CB -0.306 18.699 19.000 0.008 0.000 0.810 504 A HN 0.199 nan 8.150 nan 0.000 0.446 505 R N -0.575 119.752 120.500 -0.289 0.000 2.081 505 R HA -0.116 4.183 4.340 -0.069 0.000 0.235 505 R C 2.681 178.813 176.300 -0.279 0.000 1.131 505 R CA 1.557 57.479 56.100 -0.296 0.000 0.960 505 R CB -0.377 29.760 30.300 -0.271 0.000 0.856 505 R HN 0.581 nan 8.270 nan 0.000 0.436 506 S N 0.111 115.657 115.700 -0.258 0.000 2.348 506 S HA -0.109 4.320 4.470 -0.069 0.000 0.221 506 S C 2.032 176.500 174.600 -0.220 0.000 1.033 506 S CA 1.426 59.503 58.200 -0.206 0.000 1.010 506 S CB -0.194 62.913 63.200 -0.155 0.000 0.891 506 S HN 0.124 nan 8.310 nan 0.000 0.442 507 V N 2.604 122.347 119.914 -0.285 0.000 2.332 507 V HA -0.155 3.924 4.120 -0.069 0.000 0.248 507 V C 2.752 178.583 176.094 -0.438 0.000 1.055 507 V CA 2.270 64.359 62.300 -0.352 0.000 1.038 507 V CB -0.913 30.621 31.823 -0.481 0.000 0.651 507 V HN 0.519 nan 8.190 nan 0.000 0.450 508 R N 0.367 120.532 120.500 -0.559 0.000 2.083 508 R HA -0.179 4.120 4.340 -0.069 0.000 0.237 508 R C 2.284 178.460 176.300 -0.207 0.000 1.137 508 R CA 1.808 57.676 56.100 -0.388 0.000 0.951 508 R CB -0.459 29.648 30.300 -0.322 0.000 0.851 508 R HN 0.476 nan 8.270 nan 0.000 0.434 509 A N 0.743 123.449 122.820 -0.191 0.000 1.930 509 A HA -0.131 4.148 4.320 -0.069 0.000 0.217 509 A C 2.176 179.703 177.584 -0.096 0.000 1.175 509 A CA 1.342 53.303 52.037 -0.127 0.000 0.627 509 A CB -0.344 18.582 19.000 -0.124 0.000 0.815 509 A HN 0.335 nan 8.150 nan 0.000 0.443 510 R N -0.537 119.901 120.500 -0.103 0.000 2.092 510 R HA 0.034 4.332 4.340 -0.069 0.000 0.231 510 R C 2.001 178.282 176.300 -0.032 0.000 1.119 510 R CA 1.284 57.347 56.100 -0.062 0.000 0.970 510 R CB -0.443 29.822 30.300 -0.059 0.000 0.864 510 R HN 0.525 nan 8.270 nan 0.000 0.440 511 L N 0.176 121.376 121.223 -0.039 0.000 2.027 511 L HA -0.172 4.127 4.340 -0.069 0.000 0.206 511 L C 2.177 179.051 176.870 0.006 0.000 1.074 511 L CA 1.173 56.020 54.840 0.011 0.000 0.745 511 L CB -0.434 41.635 42.059 0.017 0.000 0.898 511 L HN 0.201 nan 8.230 nan 0.000 0.433 512 L N -0.313 120.896 121.223 -0.023 0.000 2.079 512 L HA -0.222 4.076 4.340 -0.069 0.000 0.210 512 L C 2.881 179.743 176.870 -0.013 0.000 1.081 512 L CA 1.560 56.389 54.840 -0.019 0.000 0.752 512 L CB -0.743 41.292 42.059 -0.040 0.000 0.896 512 L HN 0.431 nan 8.230 nan 0.000 0.433 513 S N -0.954 114.735 115.700 -0.018 0.000 2.399 513 S HA -0.202 4.227 4.470 -0.069 0.000 0.231 513 S C 1.884 176.484 174.600 0.001 0.000 1.022 513 S CA 0.768 58.961 58.200 -0.013 0.000 0.983 513 S CB -0.245 62.944 63.200 -0.018 0.000 0.803 513 S HN 0.440 nan 8.310 nan 0.000 0.480 514 Q N 1.193 121.000 119.800 0.011 0.000 2.297 514 Q HA 0.203 4.502 4.340 -0.069 0.000 0.204 514 Q C 1.439 177.454 176.000 0.024 0.000 0.962 514 Q CA 0.719 56.536 55.803 0.024 0.000 0.879 514 Q CB -0.776 27.988 28.738 0.043 0.000 0.947 514 Q HN 0.789 nan 8.270 nan 0.000 0.462 515 G N -0.342 108.470 108.800 0.021 0.000 2.860 515 G HA2 -0.054 3.865 3.960 -0.069 0.000 0.553 515 G HA3 -0.054 3.865 3.960 -0.069 0.000 0.553 515 G C 0.400 175.317 174.900 0.029 0.000 1.439 515 G CA -0.051 45.061 45.100 0.020 0.000 0.879 515 G HN 0.717 nan 8.290 nan 0.000 0.545 516 G N -0.495 108.321 108.800 0.025 0.000 2.547 516 G HA2 -0.212 3.707 3.960 -0.069 0.000 0.271 516 G HA3 -0.212 3.707 3.960 -0.069 0.000 0.271 516 G C 1.152 176.072 174.900 0.034 0.000 1.209 516 G CA 1.150 46.266 45.100 0.028 0.000 0.959 516 G HN 1.468 nan 8.290 nan 0.000 0.563 517 R N 0.315 120.838 120.500 0.039 0.000 2.105 517 R HA 0.023 4.321 4.340 -0.069 0.000 0.239 517 R C 3.233 179.578 176.300 0.075 0.000 1.135 517 R CA 2.041 58.168 56.100 0.045 0.000 0.967 517 R CB -0.616 29.716 30.300 0.053 0.000 0.861 517 R HN 0.734 nan 8.270 nan 0.000 0.442 518 A N 1.269 124.144 122.820 0.092 0.000 1.883 518 A HA -0.180 4.099 4.320 -0.069 0.000 0.217 518 A C 2.374 180.007 177.584 0.083 0.000 1.186 518 A CA 1.874 53.982 52.037 0.120 0.000 0.624 518 A CB -0.678 18.387 19.000 0.109 0.000 0.822 518 A HN 0.412 nan 8.150 nan 0.000 0.444 519 A N -1.139 121.713 122.820 0.054 0.000 1.933 519 A HA -0.062 4.217 4.320 -0.069 0.000 0.218 519 A C 2.279 179.893 177.584 0.049 0.000 1.175 519 A CA 2.237 54.296 52.037 0.037 0.000 0.628 519 A CB -1.231 17.784 19.000 0.025 0.000 0.814 519 A HN 0.455 nan 8.150 nan 0.000 0.444 520 T N -0.602 113.985 114.554 0.055 0.000 2.746 520 T HA -0.199 4.110 4.350 -0.069 0.000 0.267 520 T C 1.909 176.649 174.700 0.067 0.000 1.039 520 T CA 1.568 63.714 62.100 0.077 0.000 1.142 520 T CB -0.749 68.112 68.868 -0.012 0.000 0.866 520 T HN 0.586 nan 8.240 nan 0.000 0.444 521 C N 1.454 120.769 119.300 0.025 0.000 2.413 521 C HA -0.004 4.414 4.460 -0.069 0.000 0.276 521 C C 3.116 178.103 174.990 -0.005 0.000 1.236 521 C CA 0.541 59.535 59.018 -0.040 0.000 1.735 521 C CB -1.595 26.125 27.740 -0.034 0.000 2.031 521 C HN 0.734 nan 8.230 nan 0.000 0.474 522 G N 0.150 108.984 108.800 0.056 0.000 2.459 522 G HA2 -0.290 3.629 3.960 -0.069 0.000 0.217 522 G HA3 -0.290 3.629 3.960 -0.069 0.000 0.217 522 G C 1.613 176.549 174.900 0.059 0.000 1.183 522 G CA 1.240 46.399 45.100 0.099 0.000 0.776 522 G HN 0.644 nan 8.290 nan 0.000 0.552 523 K N -0.878 119.525 120.400 0.006 0.000 2.002 523 K HA -0.114 4.164 4.320 -0.069 0.000 0.209 523 K C 2.274 178.744 176.600 -0.216 0.000 1.048 523 K CA 1.389 57.622 56.287 -0.090 0.000 0.930 523 K CB -0.298 32.165 32.500 -0.062 0.000 0.714 523 K HN 0.402 nan 8.250 nan 0.000 0.438 524 Y N 0.640 120.760 120.300 -0.301 0.000 2.231 524 Y HA 0.005 4.514 4.550 -0.069 0.000 0.294 524 Y C 2.008 177.576 175.900 -0.553 0.000 1.120 524 Y CA 0.852 58.595 58.100 -0.596 0.000 1.141 524 Y CB -0.040 37.850 38.460 -0.951 0.000 1.022 524 Y HN -0.037 nan 8.280 nan 0.000 0.523 525 L N -1.869 119.185 121.223 -0.283 0.000 2.217 525 L HA -0.123 4.175 4.340 -0.069 0.000 0.211 525 L C 0.604 177.164 176.870 -0.517 0.000 1.107 525 L CA 1.242 55.855 54.840 -0.378 0.000 0.783 525 L CB -0.300 41.335 42.059 -0.707 0.000 0.919 525 L HN 0.168 nan 8.230 nan 0.000 0.442 526 F N -1.696 118.176 119.950 -0.130 0.000 2.764 526 F HA 0.192 4.684 4.527 -0.059 0.000 0.310 526 F C 1.666 177.152 175.800 -0.523 0.000 1.124 526 F CA -0.355 57.373 58.000 -0.453 0.000 1.252 526 F CB -0.632 38.118 39.000 -0.417 0.000 1.010 526 F HN -0.004 nan 8.300 nan 0.000 0.518 527 N N 1.135 119.739 118.700 -0.160 0.000 2.223 527 N HA -0.185 4.514 4.740 -0.069 0.000 0.185 527 N C 2.001 177.468 175.510 -0.070 0.000 1.016 527 N CA 1.621 54.599 53.050 -0.121 0.000 0.863 527 N CB -0.113 38.322 38.487 -0.087 0.000 0.983 527 N HN 0.604 nan 8.380 nan 0.000 0.429 528 W N 0.375 121.705 121.300 0.049 0.000 2.421 528 W HA 0.005 4.620 4.660 -0.075 0.000 0.270 528 W C 1.377 177.944 176.519 0.079 0.000 1.233 528 W CA 0.673 58.056 57.345 0.064 0.000 1.226 528 W CB -0.589 28.923 29.460 0.087 0.000 1.121 528 W HN -0.013 nan 8.180 nan 0.000 0.579 529 A N 1.395 123.852 122.820 -0.607 0.000 2.178 529 A HA 0.225 4.504 4.320 -0.069 0.000 0.211 529 A C 1.018 178.467 177.584 -0.226 0.000 1.157 529 A CA 0.883 52.569 52.037 -0.583 0.000 0.780 529 A CB -0.773 17.605 19.000 -1.035 0.000 0.828 529 A HN 0.125 nan 8.150 nan 0.000 0.476 530 V N -2.192 117.621 119.914 -0.168 0.000 2.713 530 V HA 0.422 4.501 4.120 -0.069 0.000 0.307 530 V C 0.932 176.997 176.094 -0.049 0.000 1.052 530 V CA -0.317 61.920 62.300 -0.106 0.000 0.967 530 V CB 1.546 33.300 31.823 -0.115 0.000 1.019 530 V HN 0.503 nan 8.190 nan 0.000 0.459 531 K N 1.169 121.546 120.400 -0.038 0.000 2.076 531 K HA 0.011 4.290 4.320 -0.069 0.000 0.204 531 K C 1.044 177.625 176.600 -0.031 0.000 1.051 531 K CA 1.250 57.524 56.287 -0.021 0.000 0.949 531 K CB -0.226 32.266 32.500 -0.014 0.000 0.726 531 K HN 0.732 nan 8.250 nan 0.000 0.443 532 T N 1.461 115.991 114.554 -0.041 0.000 2.832 532 T HA 0.290 4.598 4.350 -0.069 0.000 0.313 532 T C -0.787 173.880 174.700 -0.055 0.000 1.035 532 T CA -0.906 61.168 62.100 -0.044 0.000 0.950 532 T CB 0.516 69.360 68.868 -0.041 0.000 0.984 532 T HN -0.008 nan 8.240 nan 0.000 0.486 533 K N 3.397 123.765 120.400 -0.054 0.000 2.295 533 K HA 0.481 4.759 4.320 -0.069 0.000 0.270 533 K C -0.083 176.473 176.600 -0.074 0.000 1.011 533 K CA -0.414 55.835 56.287 -0.064 0.000 0.953 533 K CB 0.346 32.814 32.500 -0.052 0.000 0.956 533 K HN 0.439 nan 8.250 nan 0.000 0.477 534 L N 2.520 123.683 121.223 -0.101 0.000 2.439 534 L HA 0.223 4.522 4.340 -0.069 0.000 0.259 534 L C 1.349 178.145 176.870 -0.122 0.000 1.129 534 L CA -0.097 54.674 54.840 -0.116 0.000 0.803 534 L CB 0.711 42.677 42.059 -0.154 0.000 1.161 534 L HN 0.606 nan 8.230 nan 0.000 0.462 535 K N 1.150 121.485 120.400 -0.108 0.000 2.009 535 K HA -0.073 4.206 4.320 -0.069 0.000 0.210 535 K C -0.223 176.313 176.600 -0.107 0.000 1.049 535 K CA 0.704 56.941 56.287 -0.083 0.000 0.929 535 K CB -0.523 31.945 32.500 -0.053 0.000 0.714 535 K HN 0.165 nan 8.250 nan 0.000 0.440 536 L N 1.922 123.018 121.223 -0.212 0.000 2.975 536 L HA -0.151 4.147 4.340 -0.069 0.000 0.628 536 L C -0.478 176.398 176.870 0.010 0.000 1.006 536 L CA 1.409 56.075 54.840 -0.290 0.000 1.321 536 L CB -2.528 39.360 42.059 -0.285 0.000 1.705 536 L HN 0.769 nan 8.230 nan 0.000 0.822 537 T N 1.211 115.830 114.554 0.108 0.000 2.948 537 T HA 0.876 5.184 4.350 -0.069 0.000 0.285 537 T C -2.475 172.361 174.700 0.226 0.000 1.019 537 T CA -2.256 59.930 62.100 0.144 0.000 1.013 537 T CB 1.795 70.719 68.868 0.093 0.000 1.117 537 T HN 0.265 nan 8.240 nan 0.000 0.533 538 P HA 0.219 nan 4.420 nan 0.000 0.265 538 P C -0.536 176.798 177.300 0.058 0.000 1.193 538 P CA -0.129 63.034 63.100 0.106 0.000 0.765 538 P CB 0.091 31.829 31.700 0.063 0.000 0.823 539 I N 6.265 126.823 120.570 -0.021 0.000 2.396 539 I HA 0.094 4.223 4.170 -0.069 0.000 0.289 539 I C -1.209 174.874 176.117 -0.058 0.000 1.056 539 I CA -1.803 59.437 61.300 -0.101 0.000 1.365 539 I CB 1.071 38.915 38.000 -0.261 0.000 1.407 539 I HN 0.314 nan 8.210 nan 0.000 0.509 540 P HA -0.227 nan 4.420 nan 0.000 0.216 540 P C 1.423 178.699 177.300 -0.041 0.000 1.150 540 P CA 1.214 64.297 63.100 -0.028 0.000 0.843 540 P CB 0.230 31.919 31.700 -0.019 0.000 0.787 541 A N -0.129 122.658 122.820 -0.055 0.000 1.972 541 A HA -0.100 4.179 4.320 -0.069 0.000 0.219 541 A C 2.304 179.846 177.584 -0.071 0.000 1.169 541 A CA 1.912 53.913 52.037 -0.059 0.000 0.635 541 A CB -1.490 17.472 19.000 -0.063 0.000 0.810 541 A HN 0.210 nan 8.150 nan 0.000 0.446 542 A N 0.471 123.244 122.820 -0.078 0.000 1.933 542 A HA -0.088 4.191 4.320 -0.069 0.000 0.218 542 A C 2.399 179.938 177.584 -0.075 0.000 1.175 542 A CA 2.103 54.090 52.037 -0.082 0.000 0.628 542 A CB -0.935 18.024 19.000 -0.069 0.000 0.814 542 A HN 1.018 nan 8.150 nan 0.000 0.444 543 S N -0.774 114.893 115.700 -0.054 0.000 2.547 543 S HA -0.046 4.383 4.470 -0.069 0.000 0.235 543 S C 1.635 176.205 174.600 -0.050 0.000 0.980 543 S CA 0.729 58.902 58.200 -0.045 0.000 0.941 543 S CB -0.199 62.984 63.200 -0.028 0.000 0.763 543 S HN 0.575 nan 8.310 nan 0.000 0.532 544 R N 0.347 120.813 120.500 -0.057 0.000 2.254 544 R HA 0.384 4.683 4.340 -0.069 0.000 0.193 544 R C 0.388 176.645 176.300 -0.072 0.000 0.929 544 R CA -0.119 55.948 56.100 -0.054 0.000 1.038 544 R CB -0.492 29.781 30.300 -0.045 0.000 1.009 544 R HN 0.407 nan 8.270 nan 0.000 0.512 545 L N 3.026 124.189 121.223 -0.099 0.000 2.499 545 L HA -0.029 4.270 4.340 -0.069 0.000 0.273 545 L C 0.424 177.207 176.870 -0.146 0.000 1.195 545 L CA 0.034 54.793 54.840 -0.135 0.000 0.882 545 L CB 0.187 42.130 42.059 -0.194 0.000 1.133 545 L HN -0.116 nan 8.230 nan 0.000 0.483 546 D N 4.227 124.550 120.400 -0.128 0.000 2.435 546 D HA 0.134 4.732 4.640 -0.069 0.000 0.230 546 D C 0.090 176.295 176.300 -0.158 0.000 1.215 546 D CA -0.181 53.756 54.000 -0.105 0.000 0.947 546 D CB 0.738 41.504 40.800 -0.057 0.000 1.048 546 D HN 0.200 nan 8.370 nan 0.000 0.512 547 L N 2.862 123.944 121.223 -0.235 0.000 2.848 547 L HA 0.142 4.440 4.340 -0.069 0.000 0.240 547 L C 0.599 177.433 176.870 -0.061 0.000 1.232 547 L CA -0.159 54.431 54.840 -0.418 0.000 1.031 547 L CB -0.579 41.057 42.059 -0.706 0.000 1.338 547 L HN 0.248 nan 8.230 nan 0.000 0.509 548 S N -1.435 114.289 115.700 0.040 0.000 2.564 548 S HA 0.520 4.948 4.470 -0.069 0.000 0.278 548 S C 1.369 176.100 174.600 0.218 0.000 1.333 548 S CA 0.112 58.377 58.200 0.109 0.000 1.048 548 S CB 1.204 64.445 63.200 0.068 0.000 0.900 548 S HN 0.610 nan 8.310 nan 0.000 0.505 549 G N 1.464 110.390 108.800 0.209 0.000 2.241 549 G HA2 -0.237 3.682 3.960 -0.069 0.000 0.244 549 G HA3 -0.237 3.682 3.960 -0.069 0.000 0.244 549 G C -0.267 174.762 174.900 0.215 0.000 0.998 549 G CA -0.126 45.105 45.100 0.218 0.000 0.621 549 G HN 0.711 nan 8.290 nan 0.000 0.519 550 W N 1.186 122.427 121.300 -0.099 0.000 2.304 550 W HA 0.643 5.289 4.660 -0.022 0.000 0.313 550 W C 0.666 177.010 176.519 -0.292 0.000 1.323 550 W CA 0.176 57.256 57.345 -0.441 0.000 1.223 550 W CB -0.512 28.524 29.460 -0.707 0.000 1.237 550 W HN 0.367 nan 8.180 nan 0.000 0.535 551 F N 1.718 121.818 119.950 0.249 0.000 2.983 551 F HA -0.272 4.193 4.527 -0.103 0.000 0.288 551 F C 0.558 176.477 175.800 0.198 0.000 0.980 551 F CA 0.128 58.286 58.000 0.263 0.000 0.965 551 F CB -1.938 37.188 39.000 0.210 0.000 0.967 551 F HN 0.171 nan 8.300 nan 0.000 0.800 552 V N -1.517 118.578 119.914 0.303 0.000 2.743 552 V HA 0.660 4.739 4.120 -0.069 0.000 0.237 552 V C 1.303 177.517 176.094 0.200 0.000 1.113 552 V CA 1.037 63.463 62.300 0.210 0.000 1.141 552 V CB 0.578 32.505 31.823 0.173 0.000 0.873 552 V HN 0.689 nan 8.190 nan 0.000 0.486 553 A N -0.740 122.154 122.820 0.124 0.000 2.593 553 A HA 0.781 5.060 4.320 -0.069 0.000 0.290 553 A C -0.238 177.038 177.584 -0.513 0.000 1.126 553 A CA 0.074 52.049 52.037 -0.104 0.000 0.695 553 A CB 1.149 19.933 19.000 -0.361 0.000 1.290 553 A HN 0.407 nan 8.150 nan 0.000 0.414 554 G N -1.204 107.063 108.800 -0.887 0.000 2.377 554 G HA2 0.537 4.455 3.960 -0.069 0.000 0.299 554 G HA3 0.537 4.455 3.960 -0.069 0.000 0.299 554 G C -0.930 173.344 174.900 -1.043 0.000 1.150 554 G CA -0.065 44.166 45.100 -1.448 0.000 0.847 554 G HN 0.591 nan 8.290 nan 0.000 0.501 555 Y N 0.894 120.989 120.300 -0.342 0.000 2.712 555 Y HA 0.287 4.794 4.550 -0.073 0.000 0.250 555 Y C 1.228 177.059 175.900 -0.115 0.000 1.101 555 Y CA -0.844 57.160 58.100 -0.160 0.000 1.118 555 Y CB 0.471 38.883 38.460 -0.081 0.000 1.203 555 Y HN 0.519 nan 8.280 nan 0.000 0.587 556 S N 0.951 116.621 115.700 -0.049 0.000 2.596 556 S HA 0.298 4.726 4.470 -0.069 0.000 0.298 556 S C 1.468 176.094 174.600 0.043 0.000 1.255 556 S CA 1.491 59.696 58.200 0.008 0.000 1.083 556 S CB -0.035 63.170 63.200 0.009 0.000 0.837 556 S HN 1.112 nan 8.310 nan 0.000 0.499 557 G N 3.567 112.396 108.800 0.049 0.000 2.184 557 G HA2 -0.230 3.689 3.960 -0.069 0.000 0.264 557 G HA3 -0.230 3.689 3.960 -0.069 0.000 0.264 557 G C 0.807 175.744 174.900 0.062 0.000 0.975 557 G CA 0.396 45.529 45.100 0.056 0.000 0.642 557 G HN 1.381 nan 8.290 nan 0.000 0.536 558 G N -0.280 108.563 108.800 0.072 0.000 2.985 558 G HA2 0.386 4.305 3.960 -0.069 0.000 0.209 558 G HA3 0.386 4.305 3.960 -0.069 0.000 0.209 558 G C 0.488 175.413 174.900 0.042 0.000 1.165 558 G CA 1.128 46.284 45.100 0.093 0.000 0.776 558 G HN 1.187 nan 8.290 nan 0.000 0.541 559 D N -0.482 119.914 120.400 -0.006 0.000 2.716 559 D HA -0.159 4.440 4.640 -0.069 0.000 0.239 559 D C -0.131 176.115 176.300 -0.089 0.000 1.125 559 D CA 0.347 54.316 54.000 -0.052 0.000 0.681 559 D CB -1.223 39.555 40.800 -0.037 0.000 1.070 559 D HN 0.121 nan 8.370 nan 0.000 0.432 560 I N 1.268 121.765 120.570 -0.123 0.000 2.441 560 I HA 0.372 4.501 4.170 -0.069 0.000 0.295 560 I C -0.097 175.887 176.117 -0.222 0.000 0.994 560 I CA -0.757 60.405 61.300 -0.229 0.000 1.144 560 I CB 1.350 39.105 38.000 -0.409 0.000 1.314 560 I HN 0.083 nan 8.210 nan 0.000 0.445 561 Y N 6.365 126.426 120.300 -0.398 0.000 2.376 561 Y HA 0.463 4.975 4.550 -0.063 0.000 0.340 561 Y C 0.180 175.816 175.900 -0.440 0.000 0.965 561 Y CA -0.037 57.792 58.100 -0.452 0.000 1.078 561 Y CB 0.575 38.782 38.460 -0.422 0.000 1.193 561 Y HN 0.661 nan 8.280 nan 0.000 0.452 562 H N 0.000 118.442 119.070 -1.046 0.000 2.539 562 H HA 0.000 4.517 4.556 -0.065 0.000 0.296 562 H CA 0.000 55.550 56.048 -0.830 0.000 1.023 562 H CB 0.000 29.440 29.762 -0.537 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496