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 3k9d_1_D DATA FIRST_RESID 4 DATA SEQUENCE EDKDLRSIQE VRNLIESANK AQKELAAMSQ QQIDTIVKAI ADAGYGAREK DATA SEQUENCE LAKMAHEETG FGIWQDKVIK NVFASKHVYN YIKDMKTIGM LKEDNEKKVM DATA SEQUENCE EVAVPLGVVA GLIPSTNPTS TVIYKTLISI KAGNSIVFSP HPNALKAILE DATA SEQUENCE TVRIISEAAE KAGCPKGAIS CMTVPTIQGT DQLMKHKDTA VILATGGSAM DATA SEQUENCE VKAAYSSGTP AIGVGPGNGP AFIERSANIP RAVKHILDSK TFDNGTICAS DATA SEQUENCE EQSVVVERVN KEAVIAEFRK QGAHFLSDAE AVQLGKFILR PNGSMNPAIV DATA SEQUENCE GKSVQHIANL AGLTVPADAR VLIAEETKVG AKIPYSREKL APILAFYTAE DATA SEQUENCE TWQEACELSM DILYHEGAGH TLIIHSEDKE IIREFALKKP VSRLLVNTPG DATA SEQUENCE ALGGIGATTN LVPALTLGCG AVGGSSSSDN IGPENLFNIR RIATGVLELE DATA SEQUENCE DIR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.003 0.000 1.382 4 E CA 0.000 56.402 56.400 0.003 0.000 0.976 4 E CB 0.000 29.701 29.700 0.002 0.000 0.812 5 D N 2.371 122.773 120.400 0.003 0.000 2.382 5 D HA 0.031 4.671 4.640 -0.001 0.000 0.245 5 D C 0.707 177.009 176.300 0.003 0.000 1.120 5 D CA 0.370 54.372 54.000 0.003 0.000 0.890 5 D CB 1.439 42.241 40.800 0.003 0.000 1.201 5 D HN 0.051 nan 8.370 nan 0.000 0.433 6 K N 1.670 122.072 120.400 0.002 0.000 2.020 6 K HA -0.216 4.104 4.320 -0.001 0.000 0.212 6 K C 1.409 178.011 176.600 0.004 0.000 1.050 6 K CA 1.850 58.138 56.287 0.002 0.000 0.929 6 K CB 0.094 32.594 32.500 0.000 0.000 0.714 6 K HN 0.484 nan 8.250 nan 0.000 0.443 7 D N 0.713 121.115 120.400 0.004 0.000 2.123 7 D HA -0.230 4.410 4.640 -0.001 0.000 0.196 7 D C 2.001 178.306 176.300 0.008 0.000 0.992 7 D CA 1.492 55.495 54.000 0.005 0.000 0.833 7 D CB -0.568 40.235 40.800 0.005 0.000 0.954 7 D HN 0.371 nan 8.370 nan 0.000 0.455 8 L N -0.317 120.910 121.223 0.008 0.000 2.044 8 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 8 L C 3.037 179.913 176.870 0.011 0.000 1.075 8 L CA 0.912 55.758 54.840 0.009 0.000 0.747 8 L CB -0.411 41.652 42.059 0.008 0.000 0.903 8 L HN -0.080 nan 8.230 nan 0.000 0.435 9 R N -0.510 119.995 120.500 0.009 0.000 2.105 9 R HA -0.159 4.180 4.340 -0.001 0.000 0.239 9 R C 2.623 178.929 176.300 0.011 0.000 1.135 9 R CA 1.575 57.681 56.100 0.009 0.000 0.967 9 R CB -0.394 29.910 30.300 0.007 0.000 0.861 9 R HN 0.255 nan 8.270 nan 0.000 0.442 10 S N 0.783 116.489 115.700 0.011 0.000 2.355 10 S HA -0.075 4.394 4.470 -0.001 0.000 0.222 10 S C 1.960 176.570 174.600 0.017 0.000 1.031 10 S CA 0.934 59.142 58.200 0.013 0.000 0.993 10 S CB -0.086 63.121 63.200 0.011 0.000 0.859 10 S HN 0.182 nan 8.310 nan 0.000 0.453 11 I N 1.271 121.852 120.570 0.019 0.000 2.208 11 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 11 I C 2.780 178.915 176.117 0.031 0.000 1.097 11 I CA 1.601 62.917 61.300 0.027 0.000 1.363 11 I CB -0.456 37.559 38.000 0.026 0.000 1.051 11 I HN 0.369 nan 8.210 nan 0.000 0.413 12 Q N 1.252 121.066 119.800 0.023 0.000 2.030 12 Q HA -0.279 4.061 4.340 -0.001 0.000 0.204 12 Q C 2.068 178.078 176.000 0.017 0.000 0.986 12 Q CA 2.108 57.924 55.803 0.022 0.000 0.843 12 Q CB -0.274 28.473 28.738 0.016 0.000 0.904 12 Q HN 0.471 nan 8.270 nan 0.000 0.420 13 E N -1.037 119.171 120.200 0.013 0.000 2.058 13 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 13 E C 1.893 178.494 176.600 0.001 0.000 0.997 13 E CA 1.590 57.994 56.400 0.008 0.000 0.801 13 E CB -0.047 29.659 29.700 0.010 0.000 0.746 13 E HN 0.278 nan 8.360 nan 0.000 0.450 14 V N 1.185 121.102 119.914 0.006 0.000 2.250 14 V HA -0.349 3.770 4.120 -0.001 0.000 0.250 14 V C 2.486 178.559 176.094 -0.035 0.000 1.060 14 V CA 2.486 64.783 62.300 -0.006 0.000 1.030 14 V CB -0.606 31.226 31.823 0.015 0.000 0.643 14 V HN 0.308 nan 8.190 nan 0.000 0.445 15 R N 0.169 120.668 120.500 -0.002 0.000 2.091 15 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 15 R C 2.205 178.478 176.300 -0.044 0.000 1.136 15 R CA 1.785 57.881 56.100 -0.007 0.000 0.959 15 R CB -0.536 29.811 30.300 0.078 0.000 0.856 15 R HN 0.589 nan 8.270 nan 0.000 0.437 16 N N 0.931 119.619 118.700 -0.021 0.000 2.058 16 N HA -0.153 4.586 4.740 -0.001 0.000 0.191 16 N C 1.946 177.430 175.510 -0.042 0.000 1.037 16 N CA 1.270 54.306 53.050 -0.023 0.000 0.848 16 N CB -0.434 38.048 38.487 -0.008 0.000 1.021 16 N HN 0.177 nan 8.380 nan 0.000 0.422 17 L N 0.775 121.971 121.223 -0.045 0.000 2.012 17 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 17 L C 2.278 179.096 176.870 -0.087 0.000 1.073 17 L CA 0.964 55.774 54.840 -0.051 0.000 0.748 17 L CB -0.503 41.534 42.059 -0.037 0.000 0.891 17 L HN 0.083 nan 8.230 nan 0.000 0.431 18 I N -0.238 120.248 120.570 -0.140 0.000 2.127 18 I HA -0.338 3.831 4.170 -0.001 0.000 0.241 18 I C 2.754 178.771 176.117 -0.167 0.000 1.075 18 I CA 1.718 62.891 61.300 -0.212 0.000 1.334 18 I CB -0.379 37.362 38.000 -0.431 0.000 1.040 18 I HN 0.374 nan 8.210 nan 0.000 0.405 19 E N 0.662 120.780 120.200 -0.138 0.000 2.085 19 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 19 E C 2.225 178.795 176.600 -0.050 0.000 0.994 19 E CA 1.836 58.193 56.400 -0.072 0.000 0.801 19 E CB 0.040 29.717 29.700 -0.038 0.000 0.743 19 E HN 0.390 nan 8.360 nan 0.000 0.453 20 S N 0.227 115.898 115.700 -0.047 0.000 2.355 20 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 20 S C 2.011 176.588 174.600 -0.038 0.000 1.031 20 S CA 0.936 59.116 58.200 -0.034 0.000 0.993 20 S CB -0.202 62.982 63.200 -0.026 0.000 0.859 20 S HN 0.500 nan 8.310 nan 0.000 0.453 21 A N 2.071 124.859 122.820 -0.054 0.000 1.902 21 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 21 A C 1.882 179.434 177.584 -0.053 0.000 1.181 21 A CA 2.007 54.010 52.037 -0.058 0.000 0.623 21 A CB -0.959 17.993 19.000 -0.081 0.000 0.818 21 A HN 0.539 nan 8.150 nan 0.000 0.443 22 N N -0.073 118.593 118.700 -0.056 0.000 2.043 22 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 22 N C 1.623 177.117 175.510 -0.027 0.000 1.037 22 N CA 2.248 55.273 53.050 -0.041 0.000 0.851 22 N CB -0.290 38.174 38.487 -0.039 0.000 1.027 22 N HN 0.529 nan 8.380 nan 0.000 0.422 23 K N -0.312 120.074 120.400 -0.024 0.000 2.103 23 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 23 K C 2.046 178.636 176.600 -0.017 0.000 1.048 23 K CA 1.191 57.468 56.287 -0.017 0.000 0.930 23 K CB -0.230 32.262 32.500 -0.014 0.000 0.716 23 K HN 0.296 nan 8.250 nan 0.000 0.444 24 A N 1.788 124.595 122.820 -0.021 0.000 1.877 24 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 24 A C 2.198 179.770 177.584 -0.020 0.000 1.186 24 A CA 1.855 53.881 52.037 -0.019 0.000 0.620 24 A CB -0.576 18.411 19.000 -0.022 0.000 0.822 24 A HN 0.418 nan 8.150 nan 0.000 0.443 25 Q N 0.409 120.194 119.800 -0.025 0.000 2.224 25 Q HA -0.113 4.227 4.340 -0.001 0.000 0.203 25 Q C 1.597 177.587 176.000 -0.018 0.000 0.970 25 Q CA 2.139 57.928 55.803 -0.023 0.000 0.865 25 Q CB -0.494 28.227 28.738 -0.027 0.000 0.922 25 Q HN 0.622 nan 8.270 nan 0.000 0.445 26 K N 0.350 120.740 120.400 -0.016 0.000 2.209 26 K HA -0.138 4.181 4.320 -0.001 0.000 0.204 26 K C 1.784 178.377 176.600 -0.012 0.000 1.048 26 K CA 1.544 57.824 56.287 -0.013 0.000 0.940 26 K CB 0.034 32.528 32.500 -0.010 0.000 0.729 26 K HN 0.493 nan 8.250 nan 0.000 0.451 27 E N 0.471 120.664 120.200 -0.013 0.000 2.318 27 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 27 E C 1.776 178.368 176.600 -0.013 0.000 0.998 27 E CA 0.310 56.703 56.400 -0.012 0.000 0.859 27 E CB 0.160 29.854 29.700 -0.010 0.000 0.812 27 E HN 0.201 nan 8.360 nan 0.000 0.492 28 L N 0.478 121.692 121.223 -0.015 0.000 2.313 28 L HA 0.007 4.346 4.340 -0.001 0.000 0.214 28 L C 2.352 179.210 176.870 -0.020 0.000 1.119 28 L CA 0.424 55.254 54.840 -0.016 0.000 0.809 28 L CB -0.107 41.942 42.059 -0.017 0.000 0.933 28 L HN 0.129 nan 8.230 nan 0.000 0.449 29 A N -0.160 122.649 122.820 -0.019 0.000 2.066 29 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 29 A C 2.425 179.995 177.584 -0.023 0.000 1.157 29 A CA 1.308 53.332 52.037 -0.022 0.000 0.670 29 A CB -0.359 18.631 19.000 -0.017 0.000 0.804 29 A HN 0.366 nan 8.150 nan 0.000 0.453 30 A N -0.674 122.134 122.820 -0.020 0.000 2.016 30 A HA 0.260 4.579 4.320 -0.001 0.000 0.217 30 A C 1.262 178.833 177.584 -0.021 0.000 1.162 30 A CA 0.390 52.416 52.037 -0.019 0.000 0.662 30 A CB -0.346 18.645 19.000 -0.015 0.000 0.812 30 A HN 0.532 nan 8.150 nan 0.000 0.450 31 M N 1.244 120.831 119.600 -0.022 0.000 2.243 31 M HA 0.191 4.671 4.480 -0.001 0.000 0.341 31 M C 0.951 177.233 176.300 -0.030 0.000 1.130 31 M CA -0.269 55.018 55.300 -0.023 0.000 1.162 31 M CB 1.033 33.622 32.600 -0.019 0.000 1.497 31 M HN 0.434 nan 8.290 nan 0.000 0.456 32 S N 1.076 116.759 115.700 -0.027 0.000 2.617 32 S HA 0.027 4.496 4.470 -0.001 0.000 0.259 32 S C 0.696 175.274 174.600 -0.037 0.000 1.301 32 S CA -0.527 57.653 58.200 -0.033 0.000 0.984 32 S CB 0.862 64.046 63.200 -0.026 0.000 0.954 32 S HN 0.774 nan 8.310 nan 0.000 0.572 33 Q N 0.397 120.170 119.800 -0.045 0.000 2.084 33 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 33 Q C 2.128 178.109 176.000 -0.032 0.000 0.978 33 Q CA 2.060 57.833 55.803 -0.049 0.000 0.844 33 Q CB -0.670 28.033 28.738 -0.059 0.000 0.898 33 Q HN 0.817 nan 8.270 nan 0.000 0.426 34 Q N -0.047 119.738 119.800 -0.024 0.000 2.096 34 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 34 Q C 2.109 178.105 176.000 -0.005 0.000 0.982 34 Q CA 2.075 57.870 55.803 -0.013 0.000 0.850 34 Q CB -0.126 28.605 28.738 -0.012 0.000 0.901 34 Q HN 0.530 nan 8.270 nan 0.000 0.422 35 Q N -0.688 119.106 119.800 -0.009 0.000 2.123 35 Q HA -0.077 4.263 4.340 -0.001 0.000 0.199 35 Q C 1.854 177.853 176.000 -0.002 0.000 0.966 35 Q CA 0.644 56.444 55.803 -0.005 0.000 0.845 35 Q CB 0.039 28.771 28.738 -0.009 0.000 0.907 35 Q HN 0.356 nan 8.270 nan 0.000 0.439 36 I N 1.421 121.986 120.570 -0.007 0.000 2.315 36 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 36 I C 1.452 177.578 176.117 0.015 0.000 1.117 36 I CA 1.328 62.626 61.300 -0.004 0.000 1.404 36 I CB -0.774 37.213 38.000 -0.021 0.000 1.071 36 I HN 0.206 nan 8.210 nan 0.000 0.419 37 D N 0.372 120.783 120.400 0.018 0.000 2.117 37 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 37 D C 2.118 178.462 176.300 0.073 0.000 0.982 37 D CA 1.459 55.492 54.000 0.054 0.000 0.828 37 D CB -0.346 40.476 40.800 0.037 0.000 0.967 37 D HN 0.258 nan 8.370 nan 0.000 0.464 38 T N 1.458 116.035 114.554 0.039 0.000 2.720 38 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 38 T C 2.269 176.979 174.700 0.016 0.000 1.037 38 T CA 0.805 62.921 62.100 0.026 0.000 1.144 38 T CB -0.252 68.624 68.868 0.013 0.000 0.864 38 T HN 0.182 nan 8.240 nan 0.000 0.444 39 I N 0.592 121.172 120.570 0.017 0.000 2.202 39 I HA -0.117 4.052 4.170 -0.001 0.000 0.242 39 I C 2.537 178.666 176.117 0.019 0.000 1.091 39 I CA 0.820 62.128 61.300 0.014 0.000 1.368 39 I CB -0.611 37.398 38.000 0.014 0.000 1.058 39 I HN 0.052 nan 8.210 nan 0.000 0.410 40 V N 0.903 120.845 119.914 0.046 0.000 2.407 40 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 40 V C 2.639 178.757 176.094 0.040 0.000 1.055 40 V CA 1.609 63.959 62.300 0.083 0.000 1.049 40 V CB -0.618 31.286 31.823 0.135 0.000 0.662 40 V HN 0.341 nan 8.190 nan 0.000 0.455 41 K N 0.581 120.987 120.400 0.011 0.000 2.001 41 K HA -0.204 4.116 4.320 -0.001 0.000 0.214 41 K C 2.216 178.670 176.600 -0.243 0.000 1.050 41 K CA 2.165 58.307 56.287 -0.242 0.000 0.934 41 K CB -0.880 31.572 32.500 -0.080 0.000 0.718 41 K HN 0.465 nan 8.250 nan 0.000 0.443 42 A N 0.550 123.310 122.820 -0.100 0.000 1.969 42 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 42 A C 2.369 179.926 177.584 -0.045 0.000 1.169 42 A CA 1.378 53.377 52.037 -0.064 0.000 0.635 42 A CB -0.467 18.517 19.000 -0.026 0.000 0.810 42 A HN 0.326 nan 8.150 nan 0.000 0.445 43 I N -0.377 120.176 120.570 -0.029 0.000 2.315 43 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 43 I C 2.907 179.026 176.117 0.003 0.000 1.117 43 I CA 0.975 62.279 61.300 0.007 0.000 1.404 43 I CB -0.258 37.763 38.000 0.036 0.000 1.071 43 I HN 0.329 nan 8.210 nan 0.000 0.419 44 A N 0.477 123.265 122.820 -0.053 0.000 1.873 44 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 44 A C 2.002 179.560 177.584 -0.044 0.000 1.186 44 A CA 1.794 53.792 52.037 -0.065 0.000 0.616 44 A CB -0.572 18.297 19.000 -0.218 0.000 0.823 44 A HN 0.319 nan 8.150 nan 0.000 0.442 45 D N 0.323 120.659 120.400 -0.106 0.000 2.133 45 D HA -0.142 4.497 4.640 -0.001 0.000 0.195 45 D C 2.245 178.579 176.300 0.056 0.000 0.997 45 D CA 1.651 55.639 54.000 -0.020 0.000 0.840 45 D CB -0.435 40.332 40.800 -0.056 0.000 0.947 45 D HN 0.429 nan 8.370 nan 0.000 0.452 46 A N 0.846 123.684 122.820 0.029 0.000 1.858 46 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 46 A C 2.418 180.034 177.584 0.054 0.000 1.190 46 A CA 2.235 54.294 52.037 0.036 0.000 0.617 46 A CB -1.095 17.921 19.000 0.026 0.000 0.827 46 A HN 0.319 nan 8.150 nan 0.000 0.443 47 G N -2.538 106.307 108.800 0.074 0.000 2.448 47 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.218 47 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.218 47 G C 1.489 176.467 174.900 0.130 0.000 1.135 47 G CA 1.142 46.296 45.100 0.090 0.000 0.784 47 G HN 0.567 nan 8.290 nan 0.000 0.543 48 Y N 1.889 122.205 120.300 0.026 0.000 2.337 48 Y HA 0.123 4.672 4.550 -0.001 0.000 0.293 48 Y C 2.595 178.514 175.900 0.031 0.000 1.123 48 Y CA 1.046 59.167 58.100 0.036 0.000 1.201 48 Y CB -0.313 38.161 38.460 0.024 0.000 1.011 48 Y HN 0.096 nan 8.280 nan 0.000 0.545 49 G N -0.224 108.578 108.800 0.003 0.000 2.402 49 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.216 49 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.216 49 G C 1.288 176.136 174.900 -0.087 0.000 1.162 49 G CA 0.559 45.618 45.100 -0.069 0.000 0.777 49 G HN 0.500 nan 8.290 nan 0.000 0.539 50 A N 0.701 123.498 122.820 -0.039 0.000 2.684 50 A HA 0.382 4.702 4.320 -0.001 0.000 0.288 50 A C 2.008 179.581 177.584 -0.018 0.000 1.337 50 A CA 0.415 52.437 52.037 -0.025 0.000 0.946 50 A CB -0.294 18.705 19.000 -0.001 0.000 1.093 50 A HN 0.491 nan 8.150 nan 0.000 0.543 51 R N 0.197 120.663 120.500 -0.056 0.000 2.080 51 R HA -0.153 4.186 4.340 -0.001 0.000 0.236 51 R C 1.057 177.363 176.300 0.011 0.000 1.137 51 R CA 1.682 57.769 56.100 -0.023 0.000 0.943 51 R CB -0.490 29.759 30.300 -0.086 0.000 0.846 51 R HN 0.442 nan 8.270 nan 0.000 0.431 52 E N 1.339 121.536 120.200 -0.006 0.000 2.047 52 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 52 E C 1.991 178.619 176.600 0.046 0.000 0.987 52 E CA 1.157 57.580 56.400 0.039 0.000 0.799 52 E CB -0.246 29.468 29.700 0.025 0.000 0.752 52 E HN 0.445 nan 8.360 nan 0.000 0.449 53 K N 1.125 121.534 120.400 0.016 0.000 2.034 53 K HA -0.177 4.142 4.320 -0.001 0.000 0.214 53 K C 2.303 178.916 176.600 0.023 0.000 1.051 53 K CA 1.325 57.619 56.287 0.011 0.000 0.931 53 K CB -0.161 32.339 32.500 -0.001 0.000 0.715 53 K HN 0.057 nan 8.250 nan 0.000 0.446 54 L N 0.113 121.355 121.223 0.031 0.000 2.131 54 L HA -0.053 4.286 4.340 -0.001 0.000 0.206 54 L C 2.656 179.564 176.870 0.063 0.000 1.087 54 L CA 0.819 55.682 54.840 0.038 0.000 0.767 54 L CB -0.451 41.630 42.059 0.036 0.000 0.917 54 L HN 0.318 nan 8.230 nan 0.000 0.441 55 A N -0.051 122.820 122.820 0.084 0.000 1.892 55 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 55 A C 2.379 180.062 177.584 0.166 0.000 1.188 55 A CA 1.713 53.823 52.037 0.122 0.000 0.631 55 A CB -0.377 18.701 19.000 0.130 0.000 0.822 55 A HN 0.157 nan 8.150 nan 0.000 0.447 56 K N -0.962 119.522 120.400 0.140 0.000 2.097 56 K HA 0.025 4.345 4.320 -0.001 0.000 0.205 56 K C 2.095 178.731 176.600 0.060 0.000 1.050 56 K CA 1.199 57.545 56.287 0.098 0.000 0.938 56 K CB -0.353 32.133 32.500 -0.023 0.000 0.718 56 K HN 0.592 nan 8.250 nan 0.000 0.442 57 M N -0.149 119.474 119.600 0.037 0.000 2.086 57 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 57 M C 2.274 178.588 176.300 0.024 0.000 1.067 57 M CA 1.698 57.006 55.300 0.013 0.000 1.116 57 M CB -0.319 32.286 32.600 0.009 0.000 1.348 57 M HN 0.096 nan 8.290 nan 0.000 0.407 58 A N -0.850 122.007 122.820 0.062 0.000 1.873 58 A HA -0.239 4.081 4.320 -0.001 0.000 0.215 58 A C 1.793 179.436 177.584 0.099 0.000 1.186 58 A CA 2.116 54.197 52.037 0.074 0.000 0.616 58 A CB -1.076 17.982 19.000 0.096 0.000 0.823 58 A HN 0.571 nan 8.150 nan 0.000 0.442 59 H N -0.006 119.094 119.070 0.051 0.000 2.319 59 H HA -0.101 4.454 4.556 -0.001 0.000 0.299 59 H C 1.921 177.246 175.328 -0.006 0.000 1.092 59 H CA 2.192 58.278 56.048 0.064 0.000 1.302 59 H CB -0.165 29.686 29.762 0.149 0.000 1.373 59 H HN 0.617 nan 8.280 nan 0.000 0.497 60 E N -0.284 119.844 120.200 -0.119 0.000 2.072 60 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 60 E C 2.179 178.675 176.600 -0.173 0.000 0.985 60 E CA 1.116 57.397 56.400 -0.198 0.000 0.801 60 E CB 0.033 29.659 29.700 -0.124 0.000 0.750 60 E HN 0.627 nan 8.360 nan 0.000 0.452 61 E N -0.122 120.008 120.200 -0.117 0.000 2.122 61 E HA -0.112 4.237 4.350 -0.001 0.000 0.190 61 E C 2.018 178.520 176.600 -0.165 0.000 0.977 61 E CA 1.480 57.815 56.400 -0.109 0.000 0.820 61 E CB 0.234 29.897 29.700 -0.061 0.000 0.770 61 E HN 0.285 nan 8.360 nan 0.000 0.462 62 T N -3.369 111.061 114.554 -0.205 0.000 2.978 62 T HA 0.144 4.494 4.350 -0.001 0.000 0.262 62 T C 1.631 175.980 174.700 -0.585 0.000 1.063 62 T CA 0.813 62.668 62.100 -0.409 0.000 1.140 62 T CB 0.142 68.801 68.868 -0.349 0.000 0.886 62 T HN 0.282 nan 8.240 nan 0.000 0.470 63 G N 1.123 109.692 108.800 -0.385 0.000 2.162 63 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.260 63 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.260 63 G C -0.175 174.634 174.900 -0.152 0.000 0.976 63 G CA 0.033 44.927 45.100 -0.343 0.000 0.655 63 G HN 0.508 nan 8.290 nan 0.000 0.533 64 F N 1.001 120.925 119.950 -0.043 0.000 2.399 64 F HA 0.631 5.158 4.527 -0.001 0.000 0.334 64 F C 1.282 177.179 175.800 0.162 0.000 1.097 64 F CA -0.110 57.904 58.000 0.024 0.000 1.076 64 F CB 1.082 40.088 39.000 0.009 0.000 1.162 64 F HN 0.925 nan 8.300 nan 0.000 0.495 65 G N 3.115 112.098 108.800 0.305 0.000 2.525 65 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.248 65 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.248 65 G C -1.077 173.864 174.900 0.069 0.000 1.238 65 G CA -0.354 44.829 45.100 0.138 0.000 0.926 65 G HN 0.644 nan 8.290 nan 0.000 0.574 66 I N 0.114 120.589 120.570 -0.158 0.000 2.512 66 I HA 0.327 4.496 4.170 -0.001 0.000 0.287 66 I C 0.927 176.781 176.117 -0.438 0.000 1.069 66 I CA -0.489 60.574 61.300 -0.395 0.000 1.056 66 I CB 1.704 39.451 38.000 -0.423 0.000 1.229 66 I HN 0.902 nan 8.210 nan 0.000 0.429 67 W N 4.829 125.767 121.300 -0.604 0.000 2.392 67 W HA -0.100 4.559 4.660 -0.001 0.000 0.279 67 W C 1.594 177.999 176.519 -0.190 0.000 1.225 67 W CA 0.803 57.953 57.345 -0.325 0.000 1.233 67 W CB -0.250 29.060 29.460 -0.251 0.000 1.122 67 W HN 0.569 nan 8.180 nan 0.000 0.561 68 Q N 1.479 120.746 119.800 -0.888 0.000 2.167 68 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 68 Q C 1.101 176.902 176.000 -0.331 0.000 0.970 68 Q CA 2.130 57.567 55.803 -0.609 0.000 0.855 68 Q CB -0.260 28.043 28.738 -0.725 0.000 0.911 68 Q HN 0.588 nan 8.270 nan 0.000 0.438 69 D N -1.613 118.544 120.400 -0.405 0.000 2.360 69 D HA -0.015 4.625 4.640 -0.001 0.000 0.210 69 D C 1.088 177.206 176.300 -0.304 0.000 1.047 69 D CA 0.220 53.970 54.000 -0.416 0.000 0.854 69 D CB 0.049 40.319 40.800 -0.884 0.000 0.936 69 D HN 0.075 nan 8.370 nan 0.000 0.514 70 K N 0.297 120.584 120.400 -0.189 0.000 2.296 70 K HA 0.048 4.368 4.320 -0.001 0.000 0.200 70 K C 1.793 178.427 176.600 0.057 0.000 1.048 70 K CA 0.359 56.627 56.287 -0.031 0.000 0.966 70 K CB 0.260 32.774 32.500 0.023 0.000 0.754 70 K HN 0.006 nan 8.250 nan 0.000 0.466 71 V N 1.670 121.609 119.914 0.041 0.000 2.343 71 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 71 V C 2.077 178.250 176.094 0.133 0.000 1.051 71 V CA 1.648 63.994 62.300 0.077 0.000 1.036 71 V CB -0.388 31.464 31.823 0.047 0.000 0.654 71 V HN 0.263 nan 8.190 nan 0.000 0.451 72 I N -0.356 120.298 120.570 0.141 0.000 2.208 72 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 72 I C 2.559 178.848 176.117 0.286 0.000 1.097 72 I CA 1.654 63.091 61.300 0.228 0.000 1.363 72 I CB -0.455 37.724 38.000 0.298 0.000 1.051 72 I HN 0.271 nan 8.210 nan 0.000 0.413 73 K N 0.442 121.022 120.400 0.299 0.000 2.103 73 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 73 K C 1.826 178.605 176.600 0.299 0.000 1.048 73 K CA 1.279 57.751 56.287 0.308 0.000 0.930 73 K CB -0.282 32.369 32.500 0.252 0.000 0.716 73 K HN 0.363 nan 8.250 nan 0.000 0.444 74 N N 0.591 119.429 118.700 0.230 0.000 2.300 74 N HA -0.083 4.656 4.740 -0.001 0.000 0.179 74 N C 1.892 177.554 175.510 0.254 0.000 1.016 74 N CA 0.714 53.887 53.050 0.205 0.000 0.876 74 N CB -0.010 38.565 38.487 0.146 0.000 0.979 74 N HN -0.052 nan 8.380 nan 0.000 0.432 75 V N 1.317 121.414 119.914 0.304 0.000 2.307 75 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 75 V C 2.075 178.381 176.094 0.352 0.000 1.045 75 V CA 1.336 63.871 62.300 0.391 0.000 1.024 75 V CB -0.685 31.379 31.823 0.402 0.000 0.651 75 V HN 0.152 nan 8.190 nan 0.000 0.449 76 F N 1.822 121.887 119.950 0.191 0.000 2.095 76 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 76 F C 2.220 178.127 175.800 0.177 0.000 1.104 76 F CA 1.753 59.831 58.000 0.130 0.000 1.232 76 F CB -0.641 38.348 39.000 -0.017 0.000 0.987 76 F HN 0.071 nan 8.300 nan 0.000 0.475 77 A N -0.715 122.124 122.820 0.031 0.000 2.119 77 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 77 A C 2.177 179.793 177.584 0.053 0.000 1.153 77 A CA 1.628 53.647 52.037 -0.029 0.000 0.692 77 A CB -0.969 18.126 19.000 0.157 0.000 0.799 77 A HN 0.547 nan 8.150 nan 0.000 0.458 78 S N -0.978 114.787 115.700 0.108 0.000 2.433 78 S HA 0.103 4.572 4.470 -0.001 0.000 0.216 78 S C 1.820 176.483 174.600 0.104 0.000 1.031 78 S CA 0.486 58.760 58.200 0.123 0.000 0.931 78 S CB -0.258 63.047 63.200 0.174 0.000 0.875 78 S HN 0.269 nan 8.310 nan 0.000 0.553 79 K N 0.928 121.380 120.400 0.087 0.000 2.076 79 K HA 0.117 4.436 4.320 -0.001 0.000 0.204 79 K C 2.233 178.865 176.600 0.052 0.000 1.051 79 K CA 1.186 57.484 56.287 0.018 0.000 0.949 79 K CB -0.656 31.745 32.500 -0.165 0.000 0.726 79 K HN 0.557 nan 8.250 nan 0.000 0.443 80 H N 0.288 119.354 119.070 -0.007 0.000 2.363 80 H HA -0.027 4.528 4.556 -0.001 0.000 0.301 80 H C 2.233 177.525 175.328 -0.061 0.000 1.074 80 H CA 1.108 57.143 56.048 -0.021 0.000 1.354 80 H CB 0.195 29.973 29.762 0.027 0.000 1.397 80 H HN -0.138 nan 8.280 nan 0.000 0.516 81 V N 1.030 120.914 119.914 -0.049 0.000 2.255 81 V HA -0.320 3.800 4.120 -0.001 0.000 0.247 81 V C 2.323 178.510 176.094 0.156 0.000 1.051 81 V CA 2.166 64.487 62.300 0.035 0.000 1.018 81 V CB -0.858 30.976 31.823 0.018 0.000 0.641 81 V HN 0.415 nan 8.190 nan 0.000 0.445 82 Y N 1.773 122.088 120.300 0.025 0.000 2.165 82 Y HA -0.247 4.303 4.550 -0.001 0.000 0.286 82 Y C 2.512 178.412 175.900 0.000 0.000 1.155 82 Y CA 2.015 60.120 58.100 0.009 0.000 1.164 82 Y CB -0.482 37.969 38.460 -0.016 0.000 0.978 82 Y HN 0.303 nan 8.280 nan 0.000 0.513 83 N N -0.483 118.134 118.700 -0.137 0.000 2.149 83 N HA -0.251 4.488 4.740 -0.001 0.000 0.188 83 N C 1.782 177.208 175.510 -0.139 0.000 1.019 83 N CA 1.749 54.674 53.050 -0.209 0.000 0.857 83 N CB -0.960 37.467 38.487 -0.100 0.000 0.997 83 N HN 0.587 nan 8.380 nan 0.000 0.426 84 Y N 2.247 122.468 120.300 -0.132 0.000 2.224 84 Y HA -0.063 4.486 4.550 -0.001 0.000 0.289 84 Y C 2.105 177.945 175.900 -0.101 0.000 1.146 84 Y CA 1.252 59.305 58.100 -0.078 0.000 1.182 84 Y CB -0.294 38.157 38.460 -0.014 0.000 0.983 84 Y HN 0.104 nan 8.280 nan 0.000 0.524 85 I N -0.913 119.451 120.570 -0.344 0.000 3.603 85 I HA 0.049 4.219 4.170 -0.001 0.000 0.297 85 I C 1.986 177.891 176.117 -0.352 0.000 1.269 85 I CA 0.611 61.662 61.300 -0.415 0.000 1.361 85 I CB -0.454 37.432 38.000 -0.189 0.000 1.063 85 I HN 0.134 nan 8.210 nan 0.000 0.448 86 K N 1.171 121.286 120.400 -0.474 0.000 2.074 86 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 86 K C 0.580 177.030 176.600 -0.249 0.000 1.048 86 K CA 2.077 58.078 56.287 -0.478 0.000 0.926 86 K CB -0.306 31.765 32.500 -0.716 0.000 0.713 86 K HN 0.334 nan 8.250 nan 0.000 0.444 87 D N 0.043 120.310 120.400 -0.222 0.000 2.479 87 D HA 0.168 4.808 4.640 -0.001 0.000 0.218 87 D C -0.118 176.097 176.300 -0.142 0.000 1.177 87 D CA -0.066 53.846 54.000 -0.148 0.000 0.830 87 D CB 0.268 40.999 40.800 -0.115 0.000 1.014 87 D HN 0.220 nan 8.370 nan 0.000 0.503 88 M N 1.090 120.576 119.600 -0.190 0.000 2.252 88 M HA 0.027 4.506 4.480 -0.001 0.000 0.348 88 M C 0.473 176.702 176.300 -0.118 0.000 1.334 88 M CA 0.521 55.720 55.300 -0.168 0.000 1.071 88 M CB 0.764 33.219 32.600 -0.242 0.000 1.763 88 M HN -0.501 nan 8.290 nan 0.000 0.452 89 K N 3.176 123.522 120.400 -0.090 0.000 2.268 89 K HA 0.222 4.542 4.320 -0.001 0.000 0.276 89 K C 0.584 177.099 176.600 -0.142 0.000 1.080 89 K CA 0.025 56.252 56.287 -0.100 0.000 0.910 89 K CB 0.660 33.113 32.500 -0.078 0.000 1.163 89 K HN 0.750 nan 8.250 nan 0.000 0.465 90 T N -1.137 113.294 114.554 -0.205 0.000 3.087 90 T HA 0.292 4.641 4.350 -0.001 0.000 0.283 90 T C 0.443 174.860 174.700 -0.472 0.000 0.956 90 T CA -0.258 61.600 62.100 -0.403 0.000 0.894 90 T CB 0.291 69.035 68.868 -0.206 0.000 1.160 90 T HN 0.186 nan 8.240 nan 0.000 0.532 91 I N 2.258 122.656 120.570 -0.287 0.000 2.447 91 I HA 0.630 4.800 4.170 -0.001 0.000 0.287 91 I C 1.249 177.261 176.117 -0.174 0.000 1.023 91 I CA 0.062 61.232 61.300 -0.217 0.000 1.083 91 I CB 0.610 38.530 38.000 -0.133 0.000 1.245 91 I HN 0.523 nan 8.210 nan 0.000 0.434 92 G N 7.172 115.874 108.800 -0.163 0.000 2.527 92 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.268 92 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.268 92 G C 0.113 174.950 174.900 -0.105 0.000 1.175 92 G CA -0.057 44.977 45.100 -0.110 0.000 0.962 92 G HN 0.540 nan 8.290 nan 0.000 0.560 93 M N 1.912 121.468 119.600 -0.073 0.000 2.427 93 M HA 0.483 4.963 4.480 -0.001 0.000 0.345 93 M C 1.084 177.347 176.300 -0.062 0.000 1.653 93 M CA 0.482 55.748 55.300 -0.056 0.000 1.138 93 M CB -0.214 32.363 32.600 -0.039 0.000 1.995 93 M HN 0.464 nan 8.290 nan 0.000 0.459 94 L N 3.178 124.368 121.223 -0.056 0.000 2.296 94 L HA 0.257 4.596 4.340 -0.001 0.000 0.193 94 L C 0.318 177.175 176.870 -0.022 0.000 1.123 94 L CA 0.395 55.206 54.840 -0.049 0.000 0.805 94 L CB -0.195 41.837 42.059 -0.046 0.000 1.004 94 L HN 0.494 nan 8.230 nan 0.000 0.478 95 K N 0.599 120.995 120.400 -0.008 0.000 2.378 95 K HA 0.384 4.703 4.320 -0.001 0.000 0.252 95 K C -1.053 175.547 176.600 -0.001 0.000 0.931 95 K CA -0.281 56.006 56.287 -0.000 0.000 0.794 95 K CB 2.148 34.655 32.500 0.012 0.000 1.181 95 K HN 0.010 nan 8.250 nan 0.000 0.425 96 E N 2.124 122.323 120.200 -0.002 0.000 2.683 96 E HA 0.042 4.392 4.350 -0.001 0.000 0.224 96 E C -1.233 175.367 176.600 0.001 0.000 1.046 96 E CA -0.425 55.974 56.400 -0.001 0.000 0.811 96 E CB 0.778 30.476 29.700 -0.005 0.000 1.296 96 E HN 0.389 nan 8.360 nan 0.000 0.421 97 D N 2.885 123.287 120.400 0.004 0.000 2.368 97 D HA -0.049 4.591 4.640 -0.001 0.000 0.268 97 D C 0.938 177.240 176.300 0.003 0.000 1.298 97 D CA 0.254 54.257 54.000 0.005 0.000 0.938 97 D CB 0.508 41.312 40.800 0.007 0.000 1.101 97 D HN 0.467 nan 8.370 nan 0.000 0.509 98 N N 3.825 122.527 118.700 0.002 0.000 2.270 98 N HA -0.153 4.587 4.740 -0.001 0.000 0.181 98 N C 0.985 176.496 175.510 0.002 0.000 1.016 98 N CA 0.521 53.572 53.050 0.001 0.000 0.870 98 N CB 0.104 38.592 38.487 0.001 0.000 0.979 98 N HN 0.456 nan 8.380 nan 0.000 0.431 99 E N 1.254 121.456 120.200 0.003 0.000 2.028 99 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 99 E C 1.579 178.181 176.600 0.004 0.000 0.984 99 E CA 1.037 57.439 56.400 0.003 0.000 0.800 99 E CB -0.058 29.645 29.700 0.004 0.000 0.758 99 E HN 0.235 nan 8.360 nan 0.000 0.448 100 K N 0.706 121.109 120.400 0.004 0.000 2.362 100 K HA -0.032 4.287 4.320 -0.001 0.000 0.200 100 K C 0.364 176.967 176.600 0.005 0.000 1.046 100 K CA 0.332 56.622 56.287 0.005 0.000 0.952 100 K CB -0.012 32.492 32.500 0.007 0.000 0.753 100 K HN 0.029 nan 8.250 nan 0.000 0.466 101 K N -0.617 119.785 120.400 0.004 0.000 3.117 101 K HA -0.147 4.172 4.320 -0.001 0.000 0.269 101 K C -1.335 175.267 176.600 0.004 0.000 1.098 101 K CA 0.312 56.600 56.287 0.003 0.000 0.785 101 K CB -1.565 30.936 32.500 0.003 0.000 1.242 101 K HN -0.074 nan 8.250 nan 0.000 0.491 102 V N 1.206 121.123 119.914 0.005 0.000 2.588 102 V HA 0.497 4.616 4.120 -0.001 0.000 0.304 102 V C 0.095 176.193 176.094 0.006 0.000 1.042 102 V CA -0.670 61.634 62.300 0.006 0.000 0.877 102 V CB 1.845 33.674 31.823 0.009 0.000 0.996 102 V HN 0.177 nan 8.190 nan 0.000 0.425 103 M N 3.444 123.047 119.600 0.006 0.000 2.578 103 M HA 0.622 5.101 4.480 -0.001 0.000 0.321 103 M C -0.705 175.600 176.300 0.008 0.000 1.182 103 M CA -0.589 54.713 55.300 0.004 0.000 0.965 103 M CB 2.330 34.929 32.600 -0.001 0.000 1.694 103 M HN 0.545 nan 8.290 nan 0.000 0.461 104 E N 1.092 121.296 120.200 0.007 0.000 2.210 104 E HA 0.591 4.940 4.350 -0.001 0.000 0.266 104 E C -1.543 175.056 176.600 -0.002 0.000 0.883 104 E CA -0.676 55.733 56.400 0.015 0.000 0.761 104 E CB 2.919 32.638 29.700 0.031 0.000 1.156 104 E HN 0.310 nan 8.360 nan 0.000 0.412 105 V N 1.950 121.863 119.914 -0.001 0.000 2.604 105 V HA 0.573 4.693 4.120 -0.001 0.000 0.305 105 V C -0.219 175.857 176.094 -0.031 0.000 1.043 105 V CA -0.855 61.427 62.300 -0.031 0.000 0.888 105 V CB 1.761 33.569 31.823 -0.025 0.000 0.995 105 V HN 0.816 nan 8.190 nan 0.000 0.429 106 A N 4.311 127.054 122.820 -0.129 0.000 2.363 106 A HA 0.696 5.015 4.320 -0.001 0.000 0.270 106 A C -0.455 177.073 177.584 -0.093 0.000 1.121 106 A CA -0.269 51.641 52.037 -0.211 0.000 0.800 106 A CB 0.608 19.137 19.000 -0.784 0.000 1.052 106 A HN 0.770 nan 8.150 nan 0.000 0.493 107 V N 5.121 125.071 119.914 0.060 0.000 2.350 107 V HA 0.311 4.430 4.120 -0.001 0.000 0.285 107 V C -2.437 173.724 176.094 0.111 0.000 1.014 107 V CA -1.699 60.638 62.300 0.061 0.000 0.831 107 V CB 1.366 33.231 31.823 0.069 0.000 1.000 107 V HN 0.770 nan 8.190 nan 0.000 0.433 108 P HA 0.116 nan 4.420 nan 0.000 0.268 108 P C 0.653 177.990 177.300 0.061 0.000 1.205 108 P CA -0.213 62.932 63.100 0.075 0.000 0.771 108 P CB 0.793 32.507 31.700 0.024 0.000 0.858 109 L N 2.009 123.268 121.223 0.060 0.000 2.046 109 L HA 0.047 4.386 4.340 -0.001 0.000 0.208 109 L C 1.745 178.621 176.870 0.010 0.000 1.077 109 L CA 2.590 57.449 54.840 0.030 0.000 0.747 109 L CB -1.608 40.461 42.059 0.016 0.000 0.896 109 L HN 0.818 nan 8.230 nan 0.000 0.432 110 G N -2.053 106.747 108.800 0.000 0.000 1.954 110 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.169 110 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.169 110 G C -0.873 174.007 174.900 -0.034 0.000 1.013 110 G CA -0.303 44.789 45.100 -0.013 0.000 1.258 110 G HN -0.069 nan 8.290 nan 0.000 0.442 111 V N 2.220 122.108 119.914 -0.043 0.000 2.334 111 V HA 0.546 4.665 4.120 -0.001 0.000 0.267 111 V C 0.638 176.683 176.094 -0.081 0.000 1.040 111 V CA -0.605 61.653 62.300 -0.071 0.000 0.866 111 V CB 0.938 32.713 31.823 -0.080 0.000 1.019 111 V HN 0.667 nan 8.190 nan 0.000 0.468 112 V N 4.448 124.299 119.914 -0.105 0.000 2.530 112 V HA 0.550 4.669 4.120 -0.001 0.000 0.282 112 V C 0.803 176.802 176.094 -0.158 0.000 1.048 112 V CA -0.150 62.079 62.300 -0.118 0.000 0.997 112 V CB 1.242 32.989 31.823 -0.127 0.000 0.987 112 V HN 0.950 nan 8.190 nan 0.000 0.477 113 A N 3.979 126.729 122.820 -0.115 0.000 2.290 113 A HA 0.780 5.099 4.320 -0.001 0.000 0.310 113 A C 0.416 177.955 177.584 -0.076 0.000 1.202 113 A CA -0.026 51.947 52.037 -0.106 0.000 0.837 113 A CB 0.920 19.886 19.000 -0.056 0.000 1.139 113 A HN 1.096 nan 8.150 nan 0.000 0.509 114 G N 1.925 110.689 108.800 -0.060 0.000 2.644 114 G HA2 0.536 4.495 3.960 -0.001 0.000 0.300 114 G HA3 0.536 4.495 3.960 -0.001 0.000 0.300 114 G C -0.677 174.353 174.900 0.216 0.000 1.395 114 G CA -0.546 44.608 45.100 0.090 0.000 0.964 114 G HN 0.676 nan 8.290 nan 0.000 0.511 115 L N 3.729 125.053 121.223 0.168 0.000 2.278 115 L HA 0.346 4.686 4.340 -0.001 0.000 0.287 115 L C -0.142 176.845 176.870 0.195 0.000 1.072 115 L CA -0.767 54.175 54.840 0.171 0.000 0.819 115 L CB 0.978 43.113 42.059 0.127 0.000 1.176 115 L HN 0.244 nan 8.230 nan 0.000 0.435 116 I N 6.365 127.053 120.570 0.196 0.000 2.297 116 I HA 0.197 4.367 4.170 -0.001 0.000 0.291 116 I C -1.113 175.096 176.117 0.153 0.000 1.033 116 I CA -2.151 59.242 61.300 0.155 0.000 1.253 116 I CB 1.224 39.273 38.000 0.080 0.000 1.396 116 I HN 0.389 nan 8.210 nan 0.000 0.476 117 P HA -0.123 nan 4.420 nan 0.000 0.223 117 P C 0.829 178.132 177.300 0.005 0.000 1.151 117 P CA 1.021 64.177 63.100 0.093 0.000 0.787 117 P CB 0.260 32.006 31.700 0.077 0.000 0.788 118 S N -1.569 114.159 115.700 0.047 0.000 3.587 118 S HA -0.178 4.291 4.470 -0.001 0.000 0.337 118 S C 0.822 175.500 174.600 0.131 0.000 1.119 118 S CA 1.512 59.743 58.200 0.051 0.000 0.976 118 S CB -3.138 60.069 63.200 0.011 0.000 0.922 118 S HN 0.483 nan 8.310 nan 0.000 0.503 119 T N -2.655 111.945 114.554 0.077 0.000 3.015 119 T HA 0.304 4.653 4.350 -0.001 0.000 0.250 119 T C 0.565 175.309 174.700 0.073 0.000 1.057 119 T CA 0.273 62.396 62.100 0.038 0.000 1.066 119 T CB -0.064 68.753 68.868 -0.086 0.000 0.959 119 T HN 0.511 nan 8.240 nan 0.000 0.488 120 N N 1.953 120.702 118.700 0.082 0.000 2.703 120 N HA 0.221 4.961 4.740 -0.001 0.000 0.283 120 N C -2.413 173.154 175.510 0.094 0.000 1.851 120 N CA -1.032 52.074 53.050 0.095 0.000 0.826 120 N CB 2.050 40.593 38.487 0.094 0.000 1.239 120 N HN 0.242 nan 8.380 nan 0.000 0.495 121 P HA -0.142 nan 4.420 nan 0.000 0.210 121 P C 1.625 178.942 177.300 0.028 0.000 1.191 121 P CA 1.978 65.110 63.100 0.055 0.000 0.917 121 P CB -0.189 31.544 31.700 0.054 0.000 0.778 122 T N -1.389 113.190 114.554 0.042 0.000 2.746 122 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 122 T C 2.117 176.850 174.700 0.055 0.000 1.039 122 T CA 2.140 64.258 62.100 0.030 0.000 1.142 122 T CB -1.499 67.399 68.868 0.051 0.000 0.866 122 T HN 0.252 nan 8.240 nan 0.000 0.444 123 S N 1.352 117.113 115.700 0.102 0.000 2.387 123 S HA -0.094 4.375 4.470 -0.001 0.000 0.226 123 S C 2.185 176.898 174.600 0.188 0.000 1.026 123 S CA 1.219 59.511 58.200 0.152 0.000 0.972 123 S CB -1.328 61.983 63.200 0.185 0.000 0.814 123 S HN 0.581 nan 8.310 nan 0.000 0.477 124 T N 2.513 117.170 114.554 0.172 0.000 2.821 124 T HA 0.009 4.358 4.350 -0.001 0.000 0.267 124 T C 1.923 176.749 174.700 0.210 0.000 1.046 124 T CA 1.255 63.512 62.100 0.262 0.000 1.139 124 T CB -0.578 68.418 68.868 0.213 0.000 0.871 124 T HN 0.275 nan 8.240 nan 0.000 0.454 125 V N 1.426 121.332 119.914 -0.013 0.000 2.295 125 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 125 V C 2.404 178.503 176.094 0.008 0.000 1.049 125 V CA 1.458 63.597 62.300 -0.268 0.000 1.024 125 V CB -0.634 30.883 31.823 -0.509 0.000 0.648 125 V HN 0.451 nan 8.190 nan 0.000 0.447 126 I N -0.763 119.845 120.570 0.063 0.000 2.208 126 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 126 I C 2.453 178.673 176.117 0.171 0.000 1.097 126 I CA 2.208 63.578 61.300 0.117 0.000 1.363 126 I CB -0.461 37.609 38.000 0.117 0.000 1.051 126 I HN 0.470 nan 8.210 nan 0.000 0.413 127 Y N 1.892 122.246 120.300 0.089 0.000 2.133 127 Y HA -0.219 4.330 4.550 -0.001 0.000 0.287 127 Y C 2.379 178.357 175.900 0.130 0.000 1.134 127 Y CA 1.531 59.683 58.100 0.088 0.000 1.133 127 Y CB -0.344 38.166 38.460 0.084 0.000 0.987 127 Y HN -0.066 nan 8.280 nan 0.000 0.502 128 K N -0.469 119.813 120.400 -0.198 0.000 2.097 128 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 128 K C 2.000 178.576 176.600 -0.040 0.000 1.050 128 K CA 1.747 57.890 56.287 -0.240 0.000 0.938 128 K CB -0.257 32.330 32.500 0.145 0.000 0.718 128 K HN 0.327 nan 8.250 nan 0.000 0.442 129 T N 1.949 116.594 114.554 0.153 0.000 2.746 129 T HA -0.100 4.249 4.350 -0.001 0.000 0.267 129 T C 1.854 176.583 174.700 0.048 0.000 1.039 129 T CA 0.994 63.179 62.100 0.141 0.000 1.142 129 T CB -0.145 68.853 68.868 0.216 0.000 0.866 129 T HN 0.100 nan 8.240 nan 0.000 0.444 130 L N 0.860 122.108 121.223 0.042 0.000 2.046 130 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 130 L C 2.460 179.340 176.870 0.017 0.000 1.077 130 L CA 1.250 56.120 54.840 0.050 0.000 0.747 130 L CB -0.531 41.584 42.059 0.095 0.000 0.896 130 L HN 0.399 nan 8.230 nan 0.000 0.432 131 I N -4.560 115.972 120.570 -0.062 0.000 2.761 131 I HA -0.083 4.087 4.170 -0.001 0.000 0.261 131 I C 2.256 178.357 176.117 -0.027 0.000 1.198 131 I CA 0.860 62.130 61.300 -0.050 0.000 1.482 131 I CB -0.185 37.735 38.000 -0.134 0.000 1.100 131 I HN 0.012 nan 8.210 nan 0.000 0.445 132 S N 1.678 117.349 115.700 -0.049 0.000 2.356 132 S HA 0.130 4.599 4.470 -0.001 0.000 0.219 132 S C 2.043 176.639 174.600 -0.007 0.000 1.036 132 S CA 0.813 58.993 58.200 -0.034 0.000 0.965 132 S CB -0.159 62.997 63.200 -0.074 0.000 0.864 132 S HN 0.328 nan 8.310 nan 0.000 0.471 133 I N 2.062 122.629 120.570 -0.004 0.000 2.226 133 I HA -0.121 4.048 4.170 -0.001 0.000 0.245 133 I C 2.422 178.546 176.117 0.011 0.000 1.100 133 I CA 1.315 62.618 61.300 0.005 0.000 1.374 133 I CB -0.949 37.061 38.000 0.016 0.000 1.057 133 I HN 0.239 nan 8.210 nan 0.000 0.413 134 K N 2.017 122.430 120.400 0.021 0.000 2.103 134 K HA -0.110 4.210 4.320 -0.001 0.000 0.207 134 K C 1.734 178.341 176.600 0.011 0.000 1.048 134 K CA 1.785 58.083 56.287 0.017 0.000 0.930 134 K CB -0.266 32.248 32.500 0.024 0.000 0.716 134 K HN 0.255 nan 8.250 nan 0.000 0.444 135 A N -0.758 122.090 122.820 0.046 0.000 2.278 135 A HA 0.358 4.677 4.320 -0.001 0.000 0.212 135 A C 1.166 178.768 177.584 0.029 0.000 1.213 135 A CA 0.483 52.572 52.037 0.086 0.000 0.840 135 A CB -0.591 18.538 19.000 0.215 0.000 0.866 135 A HN 0.529 nan 8.150 nan 0.000 0.489 136 G N -0.228 108.572 108.800 -0.001 0.000 2.147 136 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.244 136 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.244 136 G C -0.174 174.721 174.900 -0.008 0.000 1.005 136 G CA 0.160 45.251 45.100 -0.014 0.000 0.713 136 G HN 0.531 nan 8.290 nan 0.000 0.515 137 N N 0.277 118.974 118.700 -0.005 0.000 2.489 137 N HA 0.613 5.353 4.740 -0.001 0.000 0.284 137 N C 0.466 175.953 175.510 -0.038 0.000 1.158 137 N CA 0.281 53.319 53.050 -0.019 0.000 0.965 137 N CB 1.564 40.038 38.487 -0.022 0.000 1.195 137 N HN 0.517 nan 8.380 nan 0.000 0.506 138 S N -0.078 115.591 115.700 -0.053 0.000 2.672 138 S HA 0.675 5.144 4.470 -0.001 0.000 0.276 138 S C 0.009 174.535 174.600 -0.124 0.000 1.207 138 S CA -0.778 57.378 58.200 -0.074 0.000 1.002 138 S CB 1.278 64.438 63.200 -0.067 0.000 0.998 138 S HN 0.584 nan 8.310 nan 0.000 0.542 139 I N 1.163 121.624 120.570 -0.181 0.000 2.619 139 I HA 0.561 4.731 4.170 -0.001 0.000 0.292 139 I C -1.753 174.121 176.117 -0.405 0.000 1.100 139 I CA -0.959 60.137 61.300 -0.340 0.000 1.043 139 I CB 1.856 39.560 38.000 -0.492 0.000 1.239 139 I HN 0.557 nan 8.210 nan 0.000 0.420 140 V N 7.648 127.322 119.914 -0.400 0.000 2.409 140 V HA 0.429 4.548 4.120 -0.001 0.000 0.291 140 V C -0.541 175.356 176.094 -0.329 0.000 1.020 140 V CA -0.433 61.695 62.300 -0.287 0.000 0.848 140 V CB 1.283 33.017 31.823 -0.148 0.000 0.990 140 V HN 0.437 nan 8.190 nan 0.000 0.430 141 F N 2.266 122.220 119.950 0.006 0.000 2.379 141 F HA 0.511 5.038 4.527 -0.001 0.000 0.332 141 F C 0.861 176.674 175.800 0.022 0.000 1.096 141 F CA -0.178 57.834 58.000 0.020 0.000 1.105 141 F CB 1.716 40.734 39.000 0.031 0.000 1.189 141 F HN 0.426 nan 8.300 nan 0.000 0.515 142 S N 4.781 120.627 115.700 0.242 0.000 2.498 142 S HA 0.516 4.985 4.470 -0.001 0.000 0.324 142 S C -2.776 171.921 174.600 0.162 0.000 1.071 142 S CA -1.712 56.580 58.200 0.154 0.000 1.113 142 S CB 0.450 63.713 63.200 0.104 0.000 0.976 142 S HN 0.282 nan 8.310 nan 0.000 0.462 143 P HA 0.207 nan 4.420 nan 0.000 0.288 143 P C -0.640 176.728 177.300 0.113 0.000 1.267 143 P CA -0.485 62.683 63.100 0.113 0.000 0.815 143 P CB 0.472 32.218 31.700 0.076 0.000 0.989 144 H N 4.197 123.302 119.070 0.058 0.000 2.928 144 H HA 0.039 4.594 4.556 -0.001 0.000 0.338 144 H C -1.393 173.955 175.328 0.035 0.000 1.047 144 H CA -0.853 55.227 56.048 0.054 0.000 1.435 144 H CB 0.595 30.399 29.762 0.070 0.000 1.428 144 H HN 0.211 nan 8.280 nan 0.000 0.590 145 P HA -0.134 nan 4.420 nan 0.000 0.217 145 P C 0.709 178.046 177.300 0.063 0.000 1.148 145 P CA 1.154 64.228 63.100 -0.042 0.000 0.828 145 P CB 0.381 32.008 31.700 -0.120 0.000 0.783 146 N N -1.118 117.717 118.700 0.225 0.000 2.515 146 N HA 0.050 4.789 4.740 -0.001 0.000 0.185 146 N C 0.980 176.522 175.510 0.054 0.000 1.109 146 N CA 0.734 53.864 53.050 0.134 0.000 0.903 146 N CB -0.242 38.330 38.487 0.142 0.000 0.969 146 N HN 0.106 nan 8.380 nan 0.000 0.450 147 A N -0.479 122.396 122.820 0.092 0.000 2.624 147 A HA 0.241 4.561 4.320 -0.001 0.000 0.287 147 A C 1.437 179.042 177.584 0.036 0.000 1.087 147 A CA -0.390 51.673 52.037 0.043 0.000 0.964 147 A CB -0.046 18.985 19.000 0.052 0.000 1.231 147 A HN 0.091 nan 8.150 nan 0.000 0.551 148 L N 0.667 121.913 121.223 0.038 0.000 1.991 148 L HA -0.242 4.097 4.340 -0.001 0.000 0.221 148 L C 2.150 179.026 176.870 0.010 0.000 1.079 148 L CA 2.541 57.395 54.840 0.024 0.000 0.778 148 L CB -0.374 41.696 42.059 0.017 0.000 0.893 148 L HN 0.437 nan 8.230 nan 0.000 0.437 149 K N -1.217 119.184 120.400 0.002 0.000 2.057 149 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 149 K C 2.027 178.625 176.600 -0.004 0.000 1.049 149 K CA 1.241 57.526 56.287 -0.003 0.000 0.931 149 K CB -0.342 32.152 32.500 -0.010 0.000 0.714 149 K HN 0.541 nan 8.250 nan 0.000 0.440 150 A N 1.536 124.354 122.820 -0.003 0.000 1.858 150 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 150 A C 2.123 179.699 177.584 -0.014 0.000 1.190 150 A CA 1.443 53.479 52.037 -0.001 0.000 0.617 150 A CB -0.646 18.360 19.000 0.010 0.000 0.827 150 A HN 0.175 nan 8.150 nan 0.000 0.443 151 I N -0.295 120.261 120.570 -0.024 0.000 2.163 151 I HA -0.293 3.876 4.170 -0.001 0.000 0.243 151 I C 2.481 178.563 176.117 -0.057 0.000 1.085 151 I CA 1.290 62.549 61.300 -0.068 0.000 1.347 151 I CB -0.369 37.590 38.000 -0.069 0.000 1.044 151 I HN 0.303 nan 8.210 nan 0.000 0.408 152 L N 0.116 121.328 121.223 -0.018 0.000 2.012 152 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 152 L C 2.645 179.515 176.870 0.000 0.000 1.073 152 L CA 1.502 56.343 54.840 0.001 0.000 0.748 152 L CB -0.488 41.578 42.059 0.010 0.000 0.891 152 L HN 0.255 nan 8.230 nan 0.000 0.431 153 E N -0.253 119.945 120.200 -0.004 0.000 2.110 153 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 153 E C 1.953 178.552 176.600 -0.002 0.000 0.988 153 E CA 1.823 58.222 56.400 -0.001 0.000 0.804 153 E CB -0.106 29.593 29.700 -0.001 0.000 0.745 153 E HN 0.345 nan 8.360 nan 0.000 0.458 154 T N -0.024 114.521 114.554 -0.015 0.000 2.622 154 T HA -0.176 4.173 4.350 -0.001 0.000 0.266 154 T C 1.936 176.630 174.700 -0.011 0.000 1.047 154 T CA 1.730 63.818 62.100 -0.020 0.000 1.159 154 T CB -0.654 68.182 68.868 -0.054 0.000 0.863 154 T HN 0.015 nan 8.240 nan 0.000 0.422 155 V N 1.717 121.617 119.914 -0.023 0.000 2.250 155 V HA -0.280 3.840 4.120 -0.001 0.000 0.250 155 V C 2.679 178.801 176.094 0.047 0.000 1.060 155 V CA 2.175 64.496 62.300 0.035 0.000 1.030 155 V CB -0.700 31.164 31.823 0.068 0.000 0.643 155 V HN 0.399 nan 8.190 nan 0.000 0.445 156 R N -0.261 120.257 120.500 0.031 0.000 2.115 156 R HA -0.213 4.127 4.340 -0.001 0.000 0.239 156 R C 2.281 178.597 176.300 0.025 0.000 1.133 156 R CA 2.476 58.593 56.100 0.027 0.000 0.935 156 R CB -0.424 29.886 30.300 0.018 0.000 0.853 156 R HN 0.506 nan 8.270 nan 0.000 0.433 157 I N 1.295 121.878 120.570 0.021 0.000 2.179 157 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 157 I C 2.469 178.601 176.117 0.026 0.000 1.088 157 I CA 1.454 62.766 61.300 0.020 0.000 1.357 157 I CB -0.367 37.643 38.000 0.016 0.000 1.051 157 I HN 0.367 nan 8.210 nan 0.000 0.409 158 I N -1.741 118.849 120.570 0.034 0.000 2.394 158 I HA -0.162 4.008 4.170 -0.001 0.000 0.251 158 I C 2.452 178.596 176.117 0.044 0.000 1.136 158 I CA 1.364 62.689 61.300 0.043 0.000 1.425 158 I CB -0.546 37.489 38.000 0.057 0.000 1.079 158 I HN 0.038 nan 8.210 nan 0.000 0.425 159 S N 1.262 116.992 115.700 0.049 0.000 2.355 159 S HA -0.141 4.328 4.470 -0.001 0.000 0.222 159 S C 1.846 176.464 174.600 0.029 0.000 1.031 159 S CA 1.576 59.802 58.200 0.044 0.000 0.993 159 S CB -0.334 62.896 63.200 0.050 0.000 0.859 159 S HN 0.553 nan 8.310 nan 0.000 0.453 160 E N 1.339 121.554 120.200 0.024 0.000 2.077 160 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 160 E C 2.345 178.953 176.600 0.014 0.000 0.989 160 E CA 1.047 57.457 56.400 0.017 0.000 0.800 160 E CB -0.253 29.455 29.700 0.014 0.000 0.746 160 E HN 0.513 nan 8.360 nan 0.000 0.452 161 A N 1.371 124.200 122.820 0.014 0.000 1.930 161 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 161 A C 2.371 179.960 177.584 0.008 0.000 1.175 161 A CA 1.522 53.565 52.037 0.010 0.000 0.627 161 A CB -0.568 18.437 19.000 0.009 0.000 0.815 161 A HN 0.291 nan 8.150 nan 0.000 0.443 162 A N 0.045 122.874 122.820 0.014 0.000 1.883 162 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 162 A C 1.896 179.486 177.584 0.010 0.000 1.186 162 A CA 1.829 53.875 52.037 0.014 0.000 0.624 162 A CB -0.602 18.411 19.000 0.023 0.000 0.822 162 A HN 0.601 nan 8.150 nan 0.000 0.444 163 E N -0.542 119.665 120.200 0.011 0.000 2.204 163 E HA -0.122 4.228 4.350 -0.001 0.000 0.194 163 E C 1.935 178.538 176.600 0.006 0.000 0.989 163 E CA 0.891 57.296 56.400 0.008 0.000 0.824 163 E CB 0.012 29.718 29.700 0.009 0.000 0.756 163 E HN 0.321 nan 8.360 nan 0.000 0.477 164 K N 0.110 120.514 120.400 0.006 0.000 2.217 164 K HA 0.043 4.362 4.320 -0.001 0.000 0.202 164 K C 1.853 178.454 176.600 0.002 0.000 1.051 164 K CA 0.795 57.084 56.287 0.004 0.000 0.952 164 K CB 0.097 32.599 32.500 0.004 0.000 0.736 164 K HN 0.069 nan 8.250 nan 0.000 0.453 165 A N 0.059 122.880 122.820 0.002 0.000 2.167 165 A HA 0.129 4.448 4.320 -0.001 0.000 0.214 165 A C 1.217 178.802 177.584 0.001 0.000 1.151 165 A CA 1.306 53.343 52.037 0.001 0.000 0.735 165 A CB -0.073 18.927 19.000 -0.000 0.000 0.802 165 A HN 0.364 nan 8.150 nan 0.000 0.467 166 G N -2.203 106.598 108.800 0.002 0.000 2.145 166 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.145 166 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.145 166 G C 0.123 175.024 174.900 0.001 0.000 1.017 166 G CA -0.148 44.953 45.100 0.001 0.000 0.682 166 G HN 0.789 nan 8.290 nan 0.000 0.504 167 C N 2.643 121.945 119.300 0.003 0.000 2.644 167 C HA 0.597 5.057 4.460 -0.001 0.000 0.417 167 C C -0.924 174.067 174.990 0.001 0.000 1.304 167 C CA -1.156 57.863 59.018 0.003 0.000 2.035 167 C CB 0.293 28.038 27.740 0.007 0.000 2.673 167 C HN 0.495 nan 8.230 nan 0.000 0.602 168 P HA 0.151 nan 4.420 nan 0.000 0.271 168 P C -1.101 176.198 177.300 -0.002 0.000 1.218 168 P CA -0.142 62.956 63.100 -0.003 0.000 0.780 168 P CB 0.511 32.207 31.700 -0.007 0.000 0.901 169 K N 1.108 121.507 120.400 -0.002 0.000 2.350 169 K HA 0.378 4.697 4.320 -0.001 0.000 0.279 169 K C 1.316 177.913 176.600 -0.004 0.000 1.027 169 K CA 1.219 57.506 56.287 -0.000 0.000 0.969 169 K CB -0.604 31.896 32.500 0.000 0.000 0.954 169 K HN 0.767 nan 8.250 nan 0.000 0.474 170 G N 2.204 111.003 108.800 -0.001 0.000 2.175 170 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.244 170 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.244 170 G C 0.953 175.843 174.900 -0.017 0.000 0.982 170 G CA 0.543 45.639 45.100 -0.008 0.000 0.641 170 G HN 0.751 nan 8.290 nan 0.000 0.527 171 A N -0.602 122.210 122.820 -0.014 0.000 2.015 171 A HA 0.530 4.849 4.320 -0.001 0.000 0.219 171 A C 1.061 178.626 177.584 -0.031 0.000 1.163 171 A CA 1.475 53.497 52.037 -0.025 0.000 0.646 171 A CB -0.054 18.936 19.000 -0.016 0.000 0.806 171 A HN 0.928 nan 8.150 nan 0.000 0.448 172 I N 0.408 120.978 120.570 0.000 0.000 2.439 172 I HA 0.419 4.588 4.170 -0.001 0.000 0.285 172 I C -0.352 175.805 176.117 0.067 0.000 1.021 172 I CA -0.168 61.153 61.300 0.034 0.000 1.091 172 I CB 2.240 40.294 38.000 0.089 0.000 1.242 172 I HN 0.211 nan 8.210 nan 0.000 0.439 173 S N 4.165 119.912 115.700 0.079 0.000 2.643 173 S HA 0.785 5.255 4.470 -0.001 0.000 0.270 173 S C -1.261 173.452 174.600 0.188 0.000 1.166 173 S CA -0.847 57.413 58.200 0.101 0.000 0.815 173 S CB 2.201 65.419 63.200 0.031 0.000 1.139 173 S HN 0.779 nan 8.310 nan 0.000 0.472 174 C N 1.407 120.804 119.300 0.162 0.000 3.090 174 C HA 0.630 5.090 4.460 -0.001 0.000 0.347 174 C C -0.908 174.145 174.990 0.106 0.000 1.147 174 C CA -0.600 58.537 59.018 0.200 0.000 1.305 174 C CB 0.628 28.504 27.740 0.226 0.000 1.692 174 C HN 1.040 nan 8.230 nan 0.000 0.506 175 M N 4.282 123.939 119.600 0.096 0.000 2.303 175 M HA 0.136 4.615 4.480 -0.001 0.000 0.350 175 M C 1.664 177.993 176.300 0.049 0.000 1.518 175 M CA 0.590 55.925 55.300 0.058 0.000 1.070 175 M CB 1.025 33.656 32.600 0.053 0.000 1.910 175 M HN 0.916 nan 8.290 nan 0.000 0.458 176 T N -0.455 114.120 114.554 0.035 0.000 3.067 176 T HA 0.115 4.464 4.350 -0.001 0.000 0.257 176 T C 0.501 175.212 174.700 0.018 0.000 1.105 176 T CA 0.076 62.191 62.100 0.026 0.000 1.104 176 T CB 0.080 68.960 68.868 0.020 0.000 0.925 176 T HN 0.450 nan 8.240 nan 0.000 0.498 177 V N 4.229 124.153 119.914 0.017 0.000 2.276 177 V HA 0.397 4.516 4.120 -0.001 0.000 0.268 177 V C -2.644 173.456 176.094 0.010 0.000 1.032 177 V CA -2.271 60.035 62.300 0.010 0.000 0.810 177 V CB 0.870 32.698 31.823 0.008 0.000 1.060 177 V HN 0.273 nan 8.190 nan 0.000 0.446 178 P HA 0.359 nan 4.420 nan 0.000 0.282 178 P C -0.141 177.152 177.300 -0.012 0.000 1.274 178 P CA 0.373 63.473 63.100 -0.000 0.000 0.770 178 P CB 1.245 32.940 31.700 -0.009 0.000 0.867 179 T N -0.386 114.164 114.554 -0.006 0.000 2.838 179 T HA 0.444 4.793 4.350 -0.001 0.000 0.292 179 T C 1.384 176.081 174.700 -0.005 0.000 1.113 179 T CA -0.896 61.198 62.100 -0.009 0.000 1.008 179 T CB 0.886 69.753 68.868 -0.002 0.000 1.259 179 T HN 0.290 nan 8.240 nan 0.000 0.520 180 I N -1.320 119.247 120.570 -0.005 0.000 2.546 180 I HA -0.020 4.149 4.170 -0.001 0.000 0.255 180 I C 1.968 178.091 176.117 0.010 0.000 1.163 180 I CA 0.855 62.156 61.300 0.003 0.000 1.457 180 I CB -0.687 37.314 38.000 0.002 0.000 1.092 180 I HN 0.484 nan 8.210 nan 0.000 0.434 181 Q N 2.137 121.942 119.800 0.009 0.000 2.137 181 Q HA 0.082 4.422 4.340 -0.001 0.000 0.198 181 Q C 2.392 178.403 176.000 0.018 0.000 0.960 181 Q CA 1.634 57.445 55.803 0.013 0.000 0.847 181 Q CB -0.563 28.182 28.738 0.011 0.000 0.915 181 Q HN 0.646 nan 8.270 nan 0.000 0.448 182 G N -0.448 108.363 108.800 0.017 0.000 2.408 182 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 182 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 182 G C 1.366 176.281 174.900 0.026 0.000 1.150 182 G CA 1.251 46.364 45.100 0.022 0.000 0.776 182 G HN 0.294 nan 8.290 nan 0.000 0.542 183 T N 0.411 114.979 114.554 0.024 0.000 2.812 183 T HA -0.063 4.286 4.350 -0.001 0.000 0.264 183 T C 2.010 176.727 174.700 0.029 0.000 1.042 183 T CA 1.437 63.554 62.100 0.029 0.000 1.140 183 T CB -0.220 68.666 68.868 0.030 0.000 0.870 183 T HN 0.346 nan 8.240 nan 0.000 0.445 184 D N 0.726 121.142 120.400 0.026 0.000 2.144 184 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 184 D C 2.219 178.538 176.300 0.032 0.000 0.984 184 D CA 1.118 55.133 54.000 0.025 0.000 0.834 184 D CB -0.141 40.671 40.800 0.021 0.000 0.955 184 D HN 0.238 nan 8.370 nan 0.000 0.465 185 Q N -0.154 119.670 119.800 0.039 0.000 2.050 185 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 185 Q C 2.063 178.118 176.000 0.091 0.000 0.980 185 Q CA 1.227 57.068 55.803 0.063 0.000 0.840 185 Q CB -0.714 28.064 28.738 0.068 0.000 0.898 185 Q HN 0.411 nan 8.270 nan 0.000 0.424 186 L N -0.442 120.816 121.223 0.058 0.000 2.079 186 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 186 L C 2.090 178.984 176.870 0.040 0.000 1.081 186 L CA 1.883 56.745 54.840 0.038 0.000 0.752 186 L CB -0.398 41.670 42.059 0.014 0.000 0.896 186 L HN 0.364 nan 8.230 nan 0.000 0.433 187 M N -1.042 118.577 119.600 0.032 0.000 2.123 187 M HA -0.186 4.294 4.480 -0.001 0.000 0.263 187 M C 2.202 178.516 176.300 0.023 0.000 1.069 187 M CA 1.726 57.035 55.300 0.016 0.000 1.133 187 M CB -0.344 32.260 32.600 0.007 0.000 1.356 187 M HN 0.143 nan 8.290 nan 0.000 0.415 188 K N -1.005 119.416 120.400 0.034 0.000 2.217 188 K HA -0.054 4.266 4.320 -0.001 0.000 0.202 188 K C 0.867 177.487 176.600 0.034 0.000 1.051 188 K CA 0.237 56.537 56.287 0.022 0.000 0.952 188 K CB -0.250 32.254 32.500 0.006 0.000 0.736 188 K HN 0.270 nan 8.250 nan 0.000 0.453 189 H N 1.789 120.851 119.070 -0.014 0.000 3.064 189 H HA -0.079 4.477 4.556 -0.001 0.000 0.329 189 H C 1.146 176.465 175.328 -0.015 0.000 1.020 189 H CA 1.058 57.098 56.048 -0.013 0.000 1.402 189 H CB 1.081 30.834 29.762 -0.014 0.000 1.379 189 H HN 0.025 nan 8.280 nan 0.000 0.594 190 K N 3.276 123.666 120.400 -0.016 0.000 2.147 190 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 190 K C 0.651 177.343 176.600 0.153 0.000 1.049 190 K CA 1.923 58.237 56.287 0.046 0.000 0.936 190 K CB 0.263 32.738 32.500 -0.042 0.000 0.722 190 K HN 0.547 nan 8.250 nan 0.000 0.446 191 D N 0.296 120.906 120.400 0.350 0.000 2.349 191 D HA -0.020 4.619 4.640 -0.001 0.000 0.215 191 D C -0.159 176.167 176.300 0.044 0.000 1.016 191 D CA 0.472 54.560 54.000 0.146 0.000 0.870 191 D CB 0.192 41.046 40.800 0.090 0.000 0.917 191 D HN 0.124 nan 8.370 nan 0.000 0.524 192 T N 1.171 115.763 114.554 0.063 0.000 2.761 192 T HA 0.274 4.623 4.350 -0.001 0.000 0.287 192 T C 1.270 175.973 174.700 0.006 0.000 0.931 192 T CA -0.159 61.944 62.100 0.005 0.000 1.164 192 T CB 1.539 70.418 68.868 0.018 0.000 0.876 192 T HN 0.024 nan 8.240 nan 0.000 0.534 193 A N 4.079 126.890 122.820 -0.015 0.000 1.935 193 A HA 0.423 4.742 4.320 -0.001 0.000 0.214 193 A C 0.906 178.477 177.584 -0.022 0.000 1.178 193 A CA 0.425 52.455 52.037 -0.012 0.000 0.640 193 A CB 0.409 19.402 19.000 -0.013 0.000 0.825 193 A HN 0.602 nan 8.150 nan 0.000 0.447 194 V N -0.416 119.476 119.914 -0.036 0.000 3.120 194 V HA 0.483 4.602 4.120 -0.001 0.000 0.303 194 V C -2.035 174.023 176.094 -0.059 0.000 1.238 194 V CA -0.798 61.473 62.300 -0.048 0.000 1.008 194 V CB 2.220 34.018 31.823 -0.041 0.000 1.064 194 V HN 0.275 nan 8.190 nan 0.000 0.434 195 I N 5.765 126.290 120.570 -0.075 0.000 2.382 195 I HA 0.432 4.601 4.170 -0.001 0.000 0.286 195 I C -0.497 175.588 176.117 -0.054 0.000 1.002 195 I CA -0.440 60.819 61.300 -0.068 0.000 1.135 195 I CB 1.629 39.578 38.000 -0.085 0.000 1.288 195 I HN 0.342 nan 8.210 nan 0.000 0.448 196 L N 6.569 127.782 121.223 -0.016 0.000 2.334 196 L HA 0.406 4.745 4.340 -0.001 0.000 0.286 196 L C 0.684 177.587 176.870 0.055 0.000 1.108 196 L CA -0.266 54.591 54.840 0.028 0.000 0.875 196 L CB 0.550 42.640 42.059 0.051 0.000 1.246 196 L HN 0.708 nan 8.230 nan 0.000 0.439 197 A N 2.608 125.456 122.820 0.045 0.000 2.910 197 A HA 0.388 4.707 4.320 -0.001 0.000 0.316 197 A C 0.389 178.034 177.584 0.101 0.000 1.493 197 A CA -0.358 51.718 52.037 0.065 0.000 1.150 197 A CB -0.368 18.654 19.000 0.036 0.000 1.159 197 A HN 0.570 nan 8.150 nan 0.000 0.526 198 T N 1.495 116.122 114.554 0.122 0.000 2.875 198 T HA 0.598 4.947 4.350 -0.001 0.000 0.307 198 T C 0.613 175.388 174.700 0.126 0.000 1.013 198 T CA 0.516 62.695 62.100 0.132 0.000 0.970 198 T CB 0.642 69.605 68.868 0.159 0.000 0.986 198 T HN 1.110 nan 8.240 nan 0.000 0.536 199 G N 1.664 110.534 108.800 0.117 0.000 2.348 199 G HA2 0.576 4.535 3.960 -0.001 0.000 0.296 199 G HA3 0.576 4.535 3.960 -0.001 0.000 0.296 199 G C -0.113 174.850 174.900 0.104 0.000 1.258 199 G CA -0.368 44.800 45.100 0.113 0.000 0.868 199 G HN 0.737 nan 8.290 nan 0.000 0.488 200 G N -0.716 108.144 108.800 0.100 0.000 2.699 200 G HA2 0.461 4.420 3.960 -0.001 0.000 0.246 200 G HA3 0.461 4.420 3.960 -0.001 0.000 0.246 200 G C 1.499 176.452 174.900 0.089 0.000 1.219 200 G CA 1.235 46.388 45.100 0.088 0.000 0.866 200 G HN 1.688 nan 8.290 nan 0.000 0.572 201 S N -0.079 115.668 115.700 0.079 0.000 2.387 201 S HA 0.024 4.493 4.470 -0.001 0.000 0.226 201 S C 2.553 177.200 174.600 0.079 0.000 1.026 201 S CA 1.406 59.653 58.200 0.080 0.000 0.972 201 S CB -0.414 62.825 63.200 0.065 0.000 0.814 201 S HN 1.032 nan 8.310 nan 0.000 0.477 202 A N 1.667 124.527 122.820 0.067 0.000 1.933 202 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 202 A C 2.263 179.889 177.584 0.071 0.000 1.175 202 A CA 1.847 53.921 52.037 0.063 0.000 0.628 202 A CB -0.787 18.244 19.000 0.052 0.000 0.814 202 A HN 0.572 nan 8.150 nan 0.000 0.444 203 M N -0.854 118.792 119.600 0.077 0.000 2.229 203 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 203 M C 1.851 178.205 176.300 0.089 0.000 1.063 203 M CA 1.349 56.697 55.300 0.079 0.000 1.114 203 M CB -0.279 32.373 32.600 0.087 0.000 1.387 203 M HN 0.113 nan 8.290 nan 0.000 0.420 204 V N -0.239 119.742 119.914 0.112 0.000 2.548 204 V HA -0.209 3.911 4.120 -0.001 0.000 0.249 204 V C 2.295 178.523 176.094 0.223 0.000 1.055 204 V CA 1.681 64.075 62.300 0.158 0.000 1.065 204 V CB -0.443 31.485 31.823 0.174 0.000 0.681 204 V HN 0.525 nan 8.190 nan 0.000 0.462 205 K N -0.143 120.357 120.400 0.166 0.000 2.155 205 K HA -0.052 4.267 4.320 -0.001 0.000 0.203 205 K C 2.141 178.824 176.600 0.138 0.000 1.052 205 K CA 1.185 57.570 56.287 0.164 0.000 0.948 205 K CB -0.241 32.316 32.500 0.095 0.000 0.728 205 K HN 0.448 nan 8.250 nan 0.000 0.448 206 A N 1.074 123.951 122.820 0.095 0.000 1.940 206 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 206 A C 2.287 179.898 177.584 0.044 0.000 1.176 206 A CA 1.936 54.011 52.037 0.063 0.000 0.631 206 A CB -0.762 18.268 19.000 0.050 0.000 0.814 206 A HN 0.450 nan 8.150 nan 0.000 0.446 207 A N -1.720 121.117 122.820 0.029 0.000 1.930 207 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 207 A C 1.975 179.462 177.584 -0.162 0.000 1.175 207 A CA 1.366 53.359 52.037 -0.073 0.000 0.627 207 A CB -0.704 18.224 19.000 -0.119 0.000 0.815 207 A HN 0.577 nan 8.150 nan 0.000 0.443 208 Y N 0.207 120.521 120.300 0.023 0.000 2.561 208 Y HA 0.027 4.576 4.550 -0.001 0.000 0.291 208 Y C 2.080 177.989 175.900 0.015 0.000 1.141 208 Y CA 1.115 59.225 58.100 0.018 0.000 1.303 208 Y CB 0.195 38.665 38.460 0.017 0.000 1.015 208 Y HN 0.242 nan 8.280 nan 0.000 0.547 209 S N -1.489 114.282 115.700 0.118 0.000 2.557 209 S HA -0.025 4.445 4.470 -0.001 0.000 0.223 209 S C 1.854 176.476 174.600 0.036 0.000 0.969 209 S CA 0.515 58.760 58.200 0.074 0.000 0.927 209 S CB -0.065 63.174 63.200 0.065 0.000 0.806 209 S HN 0.493 nan 8.310 nan 0.000 0.489 210 S N 0.914 116.622 115.700 0.014 0.000 2.496 210 S HA 0.289 4.758 4.470 -0.001 0.000 0.224 210 S C 1.693 176.292 174.600 -0.002 0.000 0.996 210 S CA 0.834 59.033 58.200 -0.000 0.000 0.927 210 S CB -0.138 63.051 63.200 -0.018 0.000 0.774 210 S HN 0.702 nan 8.310 nan 0.000 0.524 211 G N -0.020 108.780 108.800 -0.000 0.000 2.194 211 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.236 211 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.236 211 G C 0.154 175.049 174.900 -0.007 0.000 0.987 211 G CA 0.197 45.297 45.100 0.000 0.000 0.635 211 G HN 0.686 nan 8.290 nan 0.000 0.520 212 T N 2.633 117.173 114.554 -0.023 0.000 2.829 212 T HA 0.587 4.937 4.350 -0.001 0.000 0.280 212 T C -2.682 171.977 174.700 -0.068 0.000 0.999 212 T CA -1.028 61.052 62.100 -0.033 0.000 0.983 212 T CB 2.439 71.289 68.868 -0.031 0.000 0.968 212 T HN 0.033 nan 8.240 nan 0.000 0.446 213 P HA 0.334 nan 4.420 nan 0.000 0.262 213 P C -1.181 176.024 177.300 -0.158 0.000 1.199 213 P CA -0.125 62.929 63.100 -0.076 0.000 0.763 213 P CB 0.200 31.881 31.700 -0.033 0.000 0.790 214 A N 4.149 126.770 122.820 -0.332 0.000 2.340 214 A HA 0.739 5.058 4.320 -0.001 0.000 0.331 214 A C -0.604 176.771 177.584 -0.349 0.000 1.140 214 A CA -0.794 50.948 52.037 -0.491 0.000 0.801 214 A CB 0.769 19.198 19.000 -0.951 0.000 1.234 214 A HN 0.642 nan 8.150 nan 0.000 0.469 215 I N 1.976 122.454 120.570 -0.153 0.000 2.493 215 I HA 0.660 4.830 4.170 -0.001 0.000 0.279 215 I C 0.057 176.215 176.117 0.068 0.000 1.045 215 I CA -0.079 61.238 61.300 0.029 0.000 1.106 215 I CB 0.973 38.990 38.000 0.029 0.000 1.216 215 I HN 0.707 nan 8.210 nan 0.000 0.459 216 G N 5.877 114.791 108.800 0.190 0.000 2.685 216 G HA2 0.702 4.661 3.960 -0.001 0.000 0.298 216 G HA3 0.702 4.661 3.960 -0.001 0.000 0.298 216 G C -0.963 174.026 174.900 0.148 0.000 1.277 216 G CA -0.580 44.635 45.100 0.191 0.000 0.986 216 G HN 0.643 nan 8.290 nan 0.000 0.487 217 V N -2.297 117.689 119.914 0.120 0.000 3.019 217 V HA 1.008 5.127 4.120 -0.001 0.000 0.317 217 V C 0.454 176.599 176.094 0.084 0.000 1.094 217 V CA -0.221 62.120 62.300 0.067 0.000 1.000 217 V CB 1.452 33.318 31.823 0.072 0.000 1.060 217 V HN 1.218 nan 8.190 nan 0.000 0.443 218 G N 0.620 109.465 108.800 0.074 0.000 2.597 218 G HA2 0.766 4.725 3.960 -0.001 0.000 0.317 218 G HA3 0.766 4.725 3.960 -0.001 0.000 0.317 218 G C -2.876 172.166 174.900 0.236 0.000 1.230 218 G CA -1.764 43.413 45.100 0.130 0.000 0.996 218 G HN 0.772 nan 8.290 nan 0.000 0.490 219 P HA 0.203 nan 4.420 nan 0.000 0.271 219 P C 0.127 177.470 177.300 0.071 0.000 1.216 219 P CA 0.105 63.269 63.100 0.107 0.000 0.771 219 P CB 1.193 32.928 31.700 0.058 0.000 0.864 220 G N 1.967 110.669 108.800 -0.163 0.000 2.475 220 G HA2 0.135 4.094 3.960 -0.001 0.000 0.322 220 G HA3 0.135 4.094 3.960 -0.001 0.000 0.322 220 G C 0.273 175.035 174.900 -0.229 0.000 1.044 220 G CA -0.273 44.511 45.100 -0.527 0.000 1.047 220 G HN 0.476 nan 8.290 nan 0.000 0.436 221 N N 2.083 120.704 118.700 -0.130 0.000 2.401 221 N HA 0.163 4.902 4.740 -0.001 0.000 0.264 221 N C 0.949 176.436 175.510 -0.039 0.000 1.238 221 N CA -0.322 52.695 53.050 -0.055 0.000 0.889 221 N CB 0.369 38.849 38.487 -0.012 0.000 1.196 221 N HN 0.434 nan 8.380 nan 0.000 0.511 222 G N 1.525 110.287 108.800 -0.064 0.000 2.335 222 G HA2 0.235 4.194 3.960 -0.001 0.000 0.268 222 G HA3 0.235 4.194 3.960 -0.001 0.000 0.268 222 G C -2.482 172.425 174.900 0.012 0.000 1.228 222 G CA -0.632 44.453 45.100 -0.026 0.000 0.968 222 G HN 0.219 nan 8.290 nan 0.000 0.459 223 P HA 0.344 nan 4.420 nan 0.000 0.272 223 P C -0.343 177.017 177.300 0.100 0.000 1.240 223 P CA -0.186 62.950 63.100 0.060 0.000 0.791 223 P CB 1.060 32.777 31.700 0.029 0.000 0.978 224 A N 1.840 124.748 122.820 0.147 0.000 2.409 224 A HA 0.427 4.746 4.320 -0.001 0.000 0.300 224 A C -1.233 176.509 177.584 0.262 0.000 1.273 224 A CA -0.407 51.745 52.037 0.193 0.000 0.774 224 A CB -0.397 18.737 19.000 0.223 0.000 1.144 224 A HN 0.405 nan 8.150 nan 0.000 0.472 225 F N 4.541 124.525 119.950 0.055 0.000 2.404 225 F HA 0.478 5.004 4.527 -0.001 0.000 0.359 225 F C -0.187 175.641 175.800 0.048 0.000 1.134 225 F CA -1.402 56.618 58.000 0.033 0.000 1.160 225 F CB 0.203 39.197 39.000 -0.009 0.000 1.186 225 F HN 0.442 nan 8.300 nan 0.000 0.526 226 I N 6.262 126.770 120.570 -0.104 0.000 2.291 226 I HA 0.140 4.310 4.170 -0.001 0.000 0.292 226 I C 0.568 176.311 176.117 -0.624 0.000 1.064 226 I CA -0.325 60.824 61.300 -0.250 0.000 1.269 226 I CB 0.370 38.343 38.000 -0.045 0.000 1.418 226 I HN 0.506 nan 8.210 nan 0.000 0.485 227 E N 6.524 126.167 120.200 -0.928 0.000 2.369 227 E HA 0.093 4.443 4.350 -0.001 0.000 0.255 227 E C 0.952 177.365 176.600 -0.312 0.000 1.172 227 E CA -0.404 55.486 56.400 -0.850 0.000 0.932 227 E CB 0.935 30.166 29.700 -0.780 0.000 1.040 227 E HN 0.626 nan 8.360 nan 0.000 0.454 228 R N 0.200 120.612 120.500 -0.146 0.000 2.323 228 R HA 0.008 4.348 4.340 -0.001 0.000 0.198 228 R C 1.170 177.429 176.300 -0.068 0.000 0.988 228 R CA 1.095 57.160 56.100 -0.059 0.000 1.041 228 R CB -0.093 30.218 30.300 0.017 0.000 0.926 228 R HN 0.243 nan 8.270 nan 0.000 0.476 229 S N -0.657 114.980 115.700 -0.105 0.000 2.554 229 S HA 0.371 4.840 4.470 -0.001 0.000 0.226 229 S C 0.665 175.205 174.600 -0.101 0.000 0.980 229 S CA -0.355 57.790 58.200 -0.091 0.000 0.939 229 S CB 0.582 63.727 63.200 -0.092 0.000 0.832 229 S HN 0.399 nan 8.310 nan 0.000 0.486 230 A N 2.199 124.946 122.820 -0.122 0.000 2.371 230 A HA 0.468 4.787 4.320 -0.001 0.000 0.257 230 A C 0.404 177.928 177.584 -0.100 0.000 1.089 230 A CA -0.580 51.392 52.037 -0.109 0.000 0.794 230 A CB -0.020 18.908 19.000 -0.120 0.000 1.029 230 A HN 0.374 nan 8.150 nan 0.000 0.488 231 N N 1.815 120.459 118.700 -0.094 0.000 2.399 231 N HA 0.030 4.769 4.740 -0.001 0.000 0.284 231 N C 0.914 176.325 175.510 -0.164 0.000 1.283 231 N CA 0.101 53.084 53.050 -0.112 0.000 0.972 231 N CB -0.233 38.192 38.487 -0.103 0.000 1.328 231 N HN 0.566 nan 8.380 nan 0.000 0.486 232 I N 4.984 125.464 120.570 -0.151 0.000 2.179 232 I HA -0.157 4.012 4.170 -0.001 0.000 0.242 232 I C -0.715 175.260 176.117 -0.237 0.000 1.088 232 I CA 0.796 61.988 61.300 -0.180 0.000 1.357 232 I CB -0.989 36.941 38.000 -0.118 0.000 1.051 232 I HN 0.414 nan 8.210 nan 0.000 0.409 233 P HA -0.162 nan 4.420 nan 0.000 0.217 233 P C 1.622 178.754 177.300 -0.279 0.000 1.150 233 P CA 1.404 64.374 63.100 -0.216 0.000 0.832 233 P CB -0.078 31.530 31.700 -0.153 0.000 0.787 234 R N -0.382 119.938 120.500 -0.299 0.000 2.090 234 R HA -0.019 4.320 4.340 -0.001 0.000 0.228 234 R C 2.095 178.035 176.300 -0.600 0.000 1.110 234 R CA 1.279 57.116 56.100 -0.437 0.000 0.973 234 R CB -0.705 29.374 30.300 -0.368 0.000 0.869 234 R HN 0.054 nan 8.270 nan 0.000 0.440 235 A N 0.283 122.789 122.820 -0.523 0.000 1.865 235 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 235 A C 2.223 179.456 177.584 -0.585 0.000 1.191 235 A CA 1.693 53.251 52.037 -0.797 0.000 0.623 235 A CB -0.763 17.788 19.000 -0.749 0.000 0.826 235 A HN 0.204 nan 8.150 nan 0.000 0.444 236 V N 0.502 120.084 119.914 -0.553 0.000 2.287 236 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 236 V C 2.587 178.458 176.094 -0.373 0.000 1.053 236 V CA 2.436 64.314 62.300 -0.703 0.000 1.027 236 V CB -0.675 30.614 31.823 -0.891 0.000 0.646 236 V HN 0.679 nan 8.190 nan 0.000 0.447 237 K N -0.615 119.608 120.400 -0.295 0.000 2.032 237 K HA -0.246 4.073 4.320 -0.001 0.000 0.209 237 K C 2.123 178.710 176.600 -0.022 0.000 1.048 237 K CA 2.181 58.372 56.287 -0.159 0.000 0.927 237 K CB -0.312 32.071 32.500 -0.195 0.000 0.712 237 K HN 0.656 nan 8.250 nan 0.000 0.441 238 H N -0.100 118.915 119.070 -0.090 0.000 2.353 238 H HA -0.065 4.491 4.556 -0.001 0.000 0.300 238 H C 2.271 177.616 175.328 0.029 0.000 1.090 238 H CA 1.398 57.436 56.048 -0.016 0.000 1.327 238 H CB 0.058 29.857 29.762 0.061 0.000 1.383 238 H HN 0.172 nan 8.280 nan 0.000 0.508 239 I N 0.629 121.302 120.570 0.171 0.000 2.226 239 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 239 I C 2.023 178.248 176.117 0.180 0.000 1.100 239 I CA 1.075 62.496 61.300 0.203 0.000 1.374 239 I CB -0.149 38.032 38.000 0.301 0.000 1.057 239 I HN 0.235 nan 8.210 nan 0.000 0.413 240 L N 0.114 121.430 121.223 0.154 0.000 2.156 240 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 240 L C 2.013 178.943 176.870 0.100 0.000 1.095 240 L CA 0.979 55.898 54.840 0.132 0.000 0.770 240 L CB -0.584 41.539 42.059 0.107 0.000 0.914 240 L HN 0.202 nan 8.230 nan 0.000 0.439 241 D N -0.634 119.821 120.400 0.091 0.000 2.123 241 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 241 D C 2.385 178.731 176.300 0.077 0.000 0.992 241 D CA 1.720 55.767 54.000 0.080 0.000 0.833 241 D CB 0.028 40.868 40.800 0.067 0.000 0.954 241 D HN 0.272 nan 8.370 nan 0.000 0.455 242 S N -0.305 115.426 115.700 0.051 0.000 2.355 242 S HA -0.080 4.389 4.470 -0.001 0.000 0.216 242 S C 1.869 176.526 174.600 0.095 0.000 1.037 242 S CA 0.930 59.144 58.200 0.023 0.000 0.955 242 S CB -0.093 63.092 63.200 -0.025 0.000 0.877 242 S HN -0.117 nan 8.310 nan 0.000 0.488 243 K N 1.581 122.034 120.400 0.089 0.000 2.211 243 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 243 K C 2.033 178.678 176.600 0.076 0.000 1.047 243 K CA 2.063 58.397 56.287 0.079 0.000 0.935 243 K CB -1.023 31.528 32.500 0.086 0.000 0.728 243 K HN 0.720 nan 8.250 nan 0.000 0.452 244 T N -2.927 111.681 114.554 0.091 0.000 3.060 244 T HA 0.109 4.458 4.350 -0.001 0.000 0.249 244 T C 0.511 175.249 174.700 0.063 0.000 1.079 244 T CA -0.580 61.557 62.100 0.061 0.000 1.013 244 T CB -0.465 68.431 68.868 0.047 0.000 0.975 244 T HN 0.060 nan 8.240 nan 0.000 0.518 245 F N 3.688 123.614 119.950 -0.039 0.000 2.538 245 F HA 0.292 4.818 4.527 -0.001 0.000 0.382 245 F C 0.640 176.406 175.800 -0.057 0.000 1.069 245 F CA -0.221 57.744 58.000 -0.057 0.000 1.138 245 F CB -0.429 38.531 39.000 -0.068 0.000 1.068 245 F HN 0.251 nan 8.300 nan 0.000 0.556 246 D N 4.187 124.302 120.400 -0.475 0.000 2.837 246 D HA -0.308 4.331 4.640 -0.001 0.000 0.230 246 D C 0.009 176.237 176.300 -0.120 0.000 1.152 246 D CA 1.302 55.112 54.000 -0.316 0.000 0.736 246 D CB -1.274 39.351 40.800 -0.292 0.000 1.084 246 D HN 0.786 nan 8.370 nan 0.000 0.429 247 N N -1.509 117.141 118.700 -0.084 0.000 2.721 247 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 247 N C 1.001 176.492 175.510 -0.032 0.000 1.072 247 N CA 2.032 55.061 53.050 -0.035 0.000 0.710 247 N CB -1.610 36.866 38.487 -0.019 0.000 0.993 247 N HN 1.066 nan 8.380 nan 0.000 0.547 248 G N -2.111 106.684 108.800 -0.008 0.000 2.137 248 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.237 248 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.237 248 G C 1.023 175.896 174.900 -0.044 0.000 1.002 248 G CA 1.497 46.592 45.100 -0.007 0.000 0.702 248 G HN 0.833 nan 8.290 nan 0.000 0.515 249 T N -1.418 113.104 114.554 -0.053 0.000 2.904 249 T HA 0.244 4.593 4.350 -0.001 0.000 0.267 249 T C 1.488 176.163 174.700 -0.040 0.000 1.059 249 T CA 0.947 62.990 62.100 -0.095 0.000 1.137 249 T CB 0.094 68.901 68.868 -0.101 0.000 0.879 249 T HN 0.562 nan 8.240 nan 0.000 0.467 250 I N 2.953 123.534 120.570 0.018 0.000 2.533 250 I HA 0.087 4.257 4.170 -0.001 0.000 0.284 250 I C 2.072 178.174 176.117 -0.025 0.000 1.109 250 I CA -0.894 60.415 61.300 0.015 0.000 1.412 250 I CB 0.805 38.823 38.000 0.029 0.000 1.396 250 I HN 0.458 nan 8.210 nan 0.000 0.543 251 C N 3.188 122.472 119.300 -0.027 0.000 2.432 251 C HA 0.004 4.464 4.460 -0.001 0.000 0.282 251 C C 2.415 177.279 174.990 -0.210 0.000 1.388 251 C CA 0.404 59.359 59.018 -0.104 0.000 1.777 251 C CB -1.396 26.319 27.740 -0.041 0.000 1.882 251 C HN 0.871 nan 8.230 nan 0.000 0.520 252 A N 1.704 124.481 122.820 -0.072 0.000 2.168 252 A HA 0.212 4.531 4.320 -0.001 0.000 0.215 252 A C 1.543 179.080 177.584 -0.078 0.000 1.152 252 A CA 0.920 52.923 52.037 -0.057 0.000 0.716 252 A CB -0.815 18.187 19.000 0.004 0.000 0.794 252 A HN 0.844 nan 8.150 nan 0.000 0.465 253 S N 0.188 115.845 115.700 -0.071 0.000 2.580 253 S HA 0.231 4.700 4.470 -0.001 0.000 0.266 253 S C -0.053 174.530 174.600 -0.028 0.000 1.354 253 S CA -0.525 57.652 58.200 -0.040 0.000 1.008 253 S CB 0.341 63.534 63.200 -0.012 0.000 0.898 253 S HN 0.387 nan 8.310 nan 0.000 0.555 254 E N 0.583 120.792 120.200 0.015 0.000 2.438 254 E HA 0.125 4.474 4.350 -0.001 0.000 0.261 254 E C 0.721 177.340 176.600 0.032 0.000 1.103 254 E CA 0.162 56.588 56.400 0.043 0.000 0.959 254 E CB 0.249 30.006 29.700 0.095 0.000 0.958 254 E HN 0.590 nan 8.360 nan 0.000 0.447 255 Q N -0.274 119.555 119.800 0.047 0.000 2.360 255 Q HA 0.164 4.504 4.340 -0.001 0.000 0.261 255 Q C -0.308 175.757 176.000 0.108 0.000 0.802 255 Q CA 0.405 56.242 55.803 0.056 0.000 0.983 255 Q CB 0.858 29.613 28.738 0.028 0.000 1.211 255 Q HN 0.542 nan 8.270 nan 0.000 0.523 256 S N -1.052 114.723 115.700 0.125 0.000 2.618 256 S HA 0.751 5.220 4.470 -0.001 0.000 0.277 256 S C -0.589 174.107 174.600 0.160 0.000 1.138 256 S CA -0.731 57.578 58.200 0.182 0.000 0.844 256 S CB 2.253 65.619 63.200 0.277 0.000 1.127 256 S HN -0.136 nan 8.310 nan 0.000 0.474 257 V N 1.605 121.609 119.914 0.151 0.000 2.448 257 V HA 0.561 4.680 4.120 -0.001 0.000 0.295 257 V C -0.679 175.408 176.094 -0.013 0.000 1.025 257 V CA -0.665 61.691 62.300 0.094 0.000 0.859 257 V CB 1.527 33.422 31.823 0.121 0.000 0.988 257 V HN 0.818 nan 8.190 nan 0.000 0.431 258 V N 5.824 125.797 119.914 0.099 0.000 2.370 258 V HA 0.633 4.752 4.120 -0.001 0.000 0.283 258 V C -0.038 176.199 176.094 0.238 0.000 1.023 258 V CA -0.533 61.849 62.300 0.137 0.000 0.857 258 V CB 1.549 33.478 31.823 0.178 0.000 0.985 258 V HN 0.753 nan 8.190 nan 0.000 0.443 259 V N 1.491 121.445 119.914 0.066 0.000 2.864 259 V HA 0.700 4.820 4.120 -0.001 0.000 0.314 259 V C -0.382 175.848 176.094 0.227 0.000 1.073 259 V CA -0.874 61.510 62.300 0.139 0.000 0.956 259 V CB 1.997 33.832 31.823 0.019 0.000 1.023 259 V HN 0.816 nan 8.190 nan 0.000 0.435 260 E N 1.375 121.733 120.200 0.263 0.000 2.349 260 E HA 0.368 4.718 4.350 -0.001 0.000 0.265 260 E C 0.666 177.353 176.600 0.144 0.000 1.064 260 E CA -0.488 56.045 56.400 0.222 0.000 0.886 260 E CB 1.574 31.421 29.700 0.244 0.000 1.036 260 E HN 0.683 nan 8.360 nan 0.000 0.413 261 R N 1.751 122.322 120.500 0.119 0.000 2.120 261 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 261 R C 1.650 177.998 176.300 0.081 0.000 1.123 261 R CA 0.988 57.145 56.100 0.094 0.000 0.975 261 R CB -0.018 30.327 30.300 0.074 0.000 0.866 261 R HN 0.398 nan 8.270 nan 0.000 0.446 262 V N 1.038 121.000 119.914 0.080 0.000 2.427 262 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 262 V C 1.534 177.663 176.094 0.057 0.000 1.051 262 V CA 1.770 64.107 62.300 0.062 0.000 1.048 262 V CB -0.517 31.343 31.823 0.061 0.000 0.666 262 V HN 0.363 nan 8.190 nan 0.000 0.456 263 N N -0.326 118.417 118.700 0.071 0.000 2.446 263 N HA -0.042 4.697 4.740 -0.001 0.000 0.179 263 N C 1.650 177.220 175.510 0.099 0.000 1.054 263 N CA 0.488 53.578 53.050 0.067 0.000 0.905 263 N CB -0.185 38.335 38.487 0.056 0.000 0.973 263 N HN 0.463 nan 8.380 nan 0.000 0.448 264 K N 1.229 121.702 120.400 0.123 0.000 2.030 264 K HA -0.263 4.056 4.320 -0.001 0.000 0.222 264 K C 1.353 178.038 176.600 0.141 0.000 1.056 264 K CA 1.929 58.325 56.287 0.182 0.000 0.957 264 K CB -0.053 32.541 32.500 0.157 0.000 0.727 264 K HN 0.264 nan 8.250 nan 0.000 0.452 265 E N -0.510 119.721 120.200 0.052 0.000 2.072 265 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 265 E C 2.031 178.630 176.600 -0.001 0.000 0.985 265 E CA 0.876 57.268 56.400 -0.014 0.000 0.801 265 E CB -0.140 29.542 29.700 -0.030 0.000 0.750 265 E HN 0.495 nan 8.360 nan 0.000 0.452 266 A N 1.003 123.837 122.820 0.023 0.000 1.940 266 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 266 A C 2.466 180.076 177.584 0.043 0.000 1.176 266 A CA 1.201 53.249 52.037 0.018 0.000 0.631 266 A CB -0.563 18.442 19.000 0.009 0.000 0.814 266 A HN 0.111 nan 8.150 nan 0.000 0.446 267 V N 0.004 119.984 119.914 0.110 0.000 2.323 267 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 267 V C 2.400 178.701 176.094 0.345 0.000 1.041 267 V CA 1.788 64.213 62.300 0.208 0.000 1.025 267 V CB -0.650 31.366 31.823 0.322 0.000 0.656 267 V HN 0.569 nan 8.190 nan 0.000 0.451 268 I N 0.668 121.378 120.570 0.234 0.000 2.151 268 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 268 I C 2.624 178.771 176.117 0.050 0.000 1.080 268 I CA 1.853 63.135 61.300 -0.031 0.000 1.339 268 I CB -0.520 37.131 38.000 -0.581 0.000 1.039 268 I HN 0.321 nan 8.210 nan 0.000 0.409 269 A N -0.161 122.660 122.820 0.001 0.000 1.969 269 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 269 A C 2.161 179.777 177.584 0.052 0.000 1.169 269 A CA 1.732 53.775 52.037 0.010 0.000 0.635 269 A CB -0.409 18.578 19.000 -0.022 0.000 0.810 269 A HN 0.401 nan 8.150 nan 0.000 0.445 270 E N -0.897 119.331 120.200 0.045 0.000 2.158 270 E HA -0.046 4.303 4.350 -0.001 0.000 0.191 270 E C 1.385 177.973 176.600 -0.020 0.000 0.982 270 E CA 0.809 57.194 56.400 -0.026 0.000 0.823 270 E CB -0.413 29.221 29.700 -0.109 0.000 0.766 270 E HN 0.536 nan 8.360 nan 0.000 0.468 271 F N 0.712 120.721 119.950 0.097 0.000 2.113 271 F HA -0.006 4.520 4.527 -0.001 0.000 0.297 271 F C 2.351 178.226 175.800 0.126 0.000 1.103 271 F CA 1.375 59.455 58.000 0.133 0.000 1.248 271 F CB -0.205 38.948 39.000 0.256 0.000 0.999 271 F HN -0.031 nan 8.300 nan 0.000 0.475 272 R N -0.005 120.716 120.500 0.368 0.000 2.152 272 R HA -0.164 4.176 4.340 -0.001 0.000 0.232 272 R C 2.191 178.567 176.300 0.127 0.000 1.117 272 R CA 1.122 57.362 56.100 0.233 0.000 0.981 272 R CB -0.304 30.101 30.300 0.174 0.000 0.870 272 R HN 0.239 nan 8.270 nan 0.000 0.451 273 K N 0.686 121.139 120.400 0.088 0.000 2.217 273 K HA -0.098 4.222 4.320 -0.001 0.000 0.202 273 K C 1.213 177.831 176.600 0.030 0.000 1.051 273 K CA 1.019 57.330 56.287 0.039 0.000 0.952 273 K CB 0.311 32.816 32.500 0.008 0.000 0.736 273 K HN 0.184 nan 8.250 nan 0.000 0.453 274 Q N -0.846 118.979 119.800 0.040 0.000 2.204 274 Q HA 0.111 4.451 4.340 -0.001 0.000 0.209 274 Q C 0.029 176.067 176.000 0.064 0.000 0.861 274 Q CA 0.327 56.145 55.803 0.024 0.000 0.971 274 Q CB 1.288 30.007 28.738 -0.030 0.000 1.095 274 Q HN 0.545 nan 8.270 nan 0.000 0.486 275 G N 0.474 109.327 108.800 0.087 0.000 2.148 275 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.203 275 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.203 275 G C 0.118 175.078 174.900 0.099 0.000 0.993 275 G CA -0.079 45.070 45.100 0.082 0.000 0.661 275 G HN 0.450 nan 8.290 nan 0.000 0.518 276 A N -0.043 122.861 122.820 0.140 0.000 2.340 276 A HA 0.696 5.016 4.320 -0.001 0.000 0.268 276 A C -0.115 177.499 177.584 0.050 0.000 1.100 276 A CA 0.162 52.233 52.037 0.056 0.000 0.803 276 A CB 0.555 19.567 19.000 0.020 0.000 1.043 276 A HN 1.276 nan 8.150 nan 0.000 0.488 277 H N 1.022 119.995 119.070 -0.163 0.000 2.551 277 H HA 0.561 5.117 4.556 -0.001 0.000 0.321 277 H C -1.616 173.562 175.328 -0.249 0.000 1.028 277 H CA -0.709 55.277 56.048 -0.103 0.000 1.215 277 H CB 0.337 30.062 29.762 -0.062 0.000 1.414 277 H HN 0.439 nan 8.280 nan 0.000 0.480 278 F N 5.669 125.303 119.950 -0.527 0.000 2.411 278 F HA 0.210 4.736 4.527 -0.001 0.000 0.355 278 F C 0.066 175.513 175.800 -0.589 0.000 1.117 278 F CA -0.551 57.156 58.000 -0.488 0.000 1.139 278 F CB 0.659 39.421 39.000 -0.396 0.000 1.120 278 F HN 0.341 nan 8.300 nan 0.000 0.493 279 L N 3.326 124.386 121.223 -0.272 0.000 2.439 279 L HA 0.250 4.589 4.340 -0.001 0.000 0.269 279 L C 0.732 177.540 176.870 -0.104 0.000 1.179 279 L CA -0.368 54.371 54.840 -0.168 0.000 0.828 279 L CB 0.904 42.913 42.059 -0.083 0.000 1.106 279 L HN 0.706 nan 8.230 nan 0.000 0.467 280 S N -0.177 115.484 115.700 -0.065 0.000 2.694 280 S HA 0.083 4.553 4.470 -0.001 0.000 0.278 280 S C 0.724 175.303 174.600 -0.036 0.000 1.152 280 S CA -0.678 57.494 58.200 -0.048 0.000 1.010 280 S CB 1.263 64.446 63.200 -0.029 0.000 1.104 280 S HN 0.713 nan 8.310 nan 0.000 0.547 281 D N 0.424 120.806 120.400 -0.029 0.000 2.123 281 D HA -0.116 4.523 4.640 -0.001 0.000 0.196 281 D C 1.944 178.242 176.300 -0.003 0.000 0.992 281 D CA 1.593 55.580 54.000 -0.021 0.000 0.833 281 D CB -0.354 40.436 40.800 -0.017 0.000 0.954 281 D HN 0.663 nan 8.370 nan 0.000 0.455 282 A N 0.444 123.266 122.820 0.004 0.000 2.016 282 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 282 A C 2.001 179.602 177.584 0.027 0.000 1.162 282 A CA 0.763 52.810 52.037 0.016 0.000 0.662 282 A CB -0.176 18.832 19.000 0.014 0.000 0.812 282 A HN 0.214 nan 8.150 nan 0.000 0.450 283 E N -0.258 119.956 120.200 0.025 0.000 2.230 283 E HA 0.063 4.412 4.350 -0.001 0.000 0.192 283 E C 2.127 178.762 176.600 0.058 0.000 0.987 283 E CA 0.613 57.038 56.400 0.042 0.000 0.841 283 E CB -0.113 29.616 29.700 0.049 0.000 0.783 283 E HN 0.601 nan 8.360 nan 0.000 0.481 284 A N 0.855 123.694 122.820 0.032 0.000 1.930 284 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 284 A C 2.307 179.977 177.584 0.143 0.000 1.176 284 A CA 0.637 52.703 52.037 0.047 0.000 0.632 284 A CB -0.394 18.555 19.000 -0.085 0.000 0.819 284 A HN 0.186 nan 8.150 nan 0.000 0.445 285 V N -0.234 119.735 119.914 0.091 0.000 2.719 285 V HA -0.192 3.928 4.120 -0.001 0.000 0.252 285 V C 2.391 178.545 176.094 0.100 0.000 1.065 285 V CA 2.280 64.639 62.300 0.098 0.000 1.086 285 V CB -0.231 31.627 31.823 0.059 0.000 0.700 285 V HN 0.743 nan 8.190 nan 0.000 0.467 286 Q N -0.790 119.064 119.800 0.091 0.000 2.020 286 Q HA -0.174 4.165 4.340 -0.001 0.000 0.198 286 Q C 2.212 178.283 176.000 0.118 0.000 0.974 286 Q CA 1.965 57.819 55.803 0.084 0.000 0.829 286 Q CB -0.123 28.648 28.738 0.055 0.000 0.894 286 Q HN 0.577 nan 8.270 nan 0.000 0.433 287 L N 0.412 121.720 121.223 0.141 0.000 2.141 287 L HA 0.008 4.348 4.340 -0.001 0.000 0.209 287 L C 2.031 178.996 176.870 0.159 0.000 1.094 287 L CA 2.116 57.063 54.840 0.178 0.000 0.763 287 L CB -0.837 41.336 42.059 0.190 0.000 0.908 287 L HN 0.274 nan 8.230 nan 0.000 0.437 288 G N -0.703 108.179 108.800 0.137 0.000 2.432 288 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 288 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 288 G C 1.610 176.526 174.900 0.027 0.000 1.135 288 G CA 0.563 45.681 45.100 0.028 0.000 0.767 288 G HN 0.313 nan 8.290 nan 0.000 0.550 289 K N -0.286 120.163 120.400 0.081 0.000 2.155 289 K HA 0.040 4.360 4.320 -0.001 0.000 0.203 289 K C 2.034 178.693 176.600 0.099 0.000 1.052 289 K CA 0.377 56.710 56.287 0.075 0.000 0.948 289 K CB -0.304 32.248 32.500 0.087 0.000 0.728 289 K HN 0.428 nan 8.250 nan 0.000 0.448 290 F N 1.661 121.608 119.950 -0.004 0.000 2.293 290 F HA 0.022 4.549 4.527 -0.001 0.000 0.297 290 F C 1.900 177.690 175.800 -0.017 0.000 1.089 290 F CA 0.662 58.660 58.000 -0.003 0.000 1.377 290 F CB -0.001 39.003 39.000 0.007 0.000 1.051 290 F HN -0.174 nan 8.300 nan 0.000 0.511 291 I N -0.095 120.426 120.570 -0.081 0.000 2.233 291 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 291 I C 0.448 176.452 176.117 -0.189 0.000 1.093 291 I CA 0.370 61.560 61.300 -0.183 0.000 1.380 291 I CB -0.340 37.572 38.000 -0.148 0.000 1.067 291 I HN -0.018 nan 8.210 nan 0.000 0.413 292 L N 2.235 123.379 121.223 -0.131 0.000 2.315 292 L HA 0.274 4.613 4.340 -0.001 0.000 0.283 292 L C 0.256 177.073 176.870 -0.089 0.000 1.089 292 L CA 0.143 54.925 54.840 -0.097 0.000 0.833 292 L CB 0.262 42.283 42.059 -0.064 0.000 1.170 292 L HN 0.016 nan 8.230 nan 0.000 0.442 293 R N 5.040 125.486 120.500 -0.091 0.000 2.528 293 R HA 0.394 4.733 4.340 -0.001 0.000 0.271 293 R C -1.974 174.304 176.300 -0.037 0.000 1.056 293 R CA -1.523 54.533 56.100 -0.073 0.000 1.117 293 R CB 0.625 30.876 30.300 -0.081 0.000 1.085 293 R HN 0.486 nan 8.270 nan 0.000 0.530 294 P HA 0.074 nan 4.420 nan 0.000 0.238 294 P C -1.008 176.289 177.300 -0.006 0.000 1.714 294 P CA 0.401 63.495 63.100 -0.009 0.000 0.908 294 P CB -0.040 31.659 31.700 -0.002 0.000 1.893 295 N N -1.514 117.181 118.700 -0.009 0.000 1.958 295 N HA 0.082 4.821 4.740 -0.001 0.000 0.223 295 N C 0.973 176.482 175.510 -0.002 0.000 1.395 295 N CA 0.287 53.335 53.050 -0.003 0.000 0.737 295 N CB -0.453 38.032 38.487 -0.003 0.000 1.155 295 N HN 0.156 nan 8.380 nan 0.000 0.529 296 G N -0.145 108.651 108.800 -0.006 0.000 2.176 296 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.253 296 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.253 296 G C -0.106 174.789 174.900 -0.008 0.000 0.979 296 G CA 0.479 45.577 45.100 -0.003 0.000 0.641 296 G HN 0.668 nan 8.290 nan 0.000 0.530 297 S N -0.002 115.688 115.700 -0.017 0.000 2.687 297 S HA 0.808 5.277 4.470 -0.001 0.000 0.283 297 S C 0.737 175.310 174.600 -0.046 0.000 1.170 297 S CA -0.645 57.543 58.200 -0.021 0.000 1.008 297 S CB 0.420 63.611 63.200 -0.014 0.000 1.026 297 S HN 0.264 nan 8.310 nan 0.000 0.541 298 M N 3.459 123.030 119.600 -0.049 0.000 2.314 298 M HA 0.299 4.779 4.480 -0.001 0.000 0.342 298 M C 0.123 176.366 176.300 -0.096 0.000 1.171 298 M CA -0.570 54.683 55.300 -0.079 0.000 1.098 298 M CB 0.529 33.088 32.600 -0.069 0.000 1.559 298 M HN 0.608 nan 8.290 nan 0.000 0.459 299 N N 3.703 122.307 118.700 -0.159 0.000 2.452 299 N HA 0.106 4.845 4.740 -0.001 0.000 0.266 299 N C -1.920 173.521 175.510 -0.115 0.000 1.209 299 N CA -0.998 51.927 53.050 -0.209 0.000 0.929 299 N CB 1.072 39.277 38.487 -0.470 0.000 1.063 299 N HN 0.289 nan 8.380 nan 0.000 0.472 300 P HA 0.020 nan 4.420 nan 0.000 0.234 300 P C 0.305 177.659 177.300 0.089 0.000 1.167 300 P CA 0.512 63.632 63.100 0.033 0.000 0.763 300 P CB 0.282 32.022 31.700 0.066 0.000 0.835 301 A N -0.517 122.338 122.820 0.058 0.000 2.275 301 A HA 0.086 4.405 4.320 -0.001 0.000 0.212 301 A C 1.752 179.482 177.584 0.242 0.000 1.201 301 A CA 0.230 52.371 52.037 0.172 0.000 0.843 301 A CB -1.042 18.085 19.000 0.211 0.000 0.873 301 A HN 0.331 nan 8.150 nan 0.000 0.492 302 I N -3.559 117.104 120.570 0.155 0.000 3.265 302 I HA 0.174 4.344 4.170 -0.001 0.000 0.282 302 I C 0.163 176.323 176.117 0.072 0.000 1.207 302 I CA -0.187 61.211 61.300 0.164 0.000 1.449 302 I CB -0.260 37.821 38.000 0.135 0.000 1.121 302 I HN -0.161 nan 8.210 nan 0.000 0.442 303 V N 4.313 124.230 119.914 0.005 0.000 2.555 303 V HA 0.116 4.235 4.120 -0.001 0.000 0.299 303 V C 1.590 177.513 176.094 -0.286 0.000 1.012 303 V CA 1.212 63.401 62.300 -0.185 0.000 1.180 303 V CB -0.767 30.895 31.823 -0.270 0.000 0.887 303 V HN 0.802 nan 8.190 nan 0.000 0.476 304 G N 3.658 112.273 108.800 -0.309 0.000 2.166 304 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 304 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 304 G C 0.228 175.137 174.900 0.015 0.000 0.986 304 G CA 0.228 45.190 45.100 -0.230 0.000 0.683 304 G HN 0.564 nan 8.290 nan 0.000 0.527 305 K N 0.838 121.255 120.400 0.029 0.000 2.095 305 K HA 0.612 4.931 4.320 -0.001 0.000 0.252 305 K C 1.019 177.648 176.600 0.050 0.000 0.977 305 K CA 0.075 56.377 56.287 0.026 0.000 0.900 305 K CB 1.365 33.916 32.500 0.086 0.000 1.060 305 K HN 0.516 nan 8.250 nan 0.000 0.449 306 S N -0.584 115.154 115.700 0.062 0.000 2.589 306 S HA 0.055 4.525 4.470 -0.001 0.000 0.265 306 S C 1.551 176.213 174.600 0.102 0.000 1.342 306 S CA -0.717 57.531 58.200 0.080 0.000 1.005 306 S CB 0.495 63.749 63.200 0.090 0.000 0.909 306 S HN 0.246 nan 8.310 nan 0.000 0.555 307 V N 1.363 121.314 119.914 0.063 0.000 2.332 307 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 307 V C 2.779 178.897 176.094 0.041 0.000 1.055 307 V CA 1.870 64.197 62.300 0.046 0.000 1.038 307 V CB -1.149 30.685 31.823 0.017 0.000 0.651 307 V HN 0.805 nan 8.190 nan 0.000 0.450 308 Q N -0.560 119.266 119.800 0.044 0.000 2.119 308 Q HA -0.202 4.138 4.340 -0.001 0.000 0.201 308 Q C 2.175 178.200 176.000 0.042 0.000 0.972 308 Q CA 1.917 57.735 55.803 0.025 0.000 0.847 308 Q CB -0.497 28.256 28.738 0.026 0.000 0.903 308 Q HN 0.805 nan 8.270 nan 0.000 0.433 309 H N 0.557 119.635 119.070 0.014 0.000 2.321 309 H HA -0.028 4.528 4.556 -0.001 0.000 0.300 309 H C 2.036 177.372 175.328 0.014 0.000 1.087 309 H CA 1.659 57.723 56.048 0.026 0.000 1.319 309 H CB -0.023 29.774 29.762 0.059 0.000 1.379 309 H HN 0.103 nan 8.280 nan 0.000 0.501 310 I N 0.004 120.672 120.570 0.164 0.000 2.179 310 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 310 I C 2.701 178.795 176.117 -0.038 0.000 1.088 310 I CA 1.106 62.464 61.300 0.098 0.000 1.357 310 I CB -0.413 37.660 38.000 0.122 0.000 1.051 310 I HN 0.386 nan 8.210 nan 0.000 0.409 311 A N 0.645 123.444 122.820 -0.036 0.000 1.940 311 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 311 A C 2.036 179.540 177.584 -0.133 0.000 1.176 311 A CA 2.332 54.321 52.037 -0.080 0.000 0.631 311 A CB -0.812 18.151 19.000 -0.061 0.000 0.814 311 A HN 0.424 nan 8.150 nan 0.000 0.446 312 N N -0.218 118.401 118.700 -0.135 0.000 2.142 312 N HA -0.034 4.705 4.740 -0.001 0.000 0.186 312 N C 1.504 176.882 175.510 -0.221 0.000 1.023 312 N CA 1.238 54.191 53.050 -0.163 0.000 0.852 312 N CB -0.350 38.035 38.487 -0.171 0.000 0.998 312 N HN 0.487 nan 8.380 nan 0.000 0.424 313 L N -0.449 120.613 121.223 -0.270 0.000 2.217 313 L HA 0.039 4.379 4.340 -0.001 0.000 0.211 313 L C 2.106 178.459 176.870 -0.861 0.000 1.107 313 L CA 0.762 55.373 54.840 -0.382 0.000 0.783 313 L CB -0.255 41.697 42.059 -0.179 0.000 0.919 313 L HN 0.161 nan 8.230 nan 0.000 0.442 314 A N -0.550 121.798 122.820 -0.788 0.000 1.903 314 A HA 0.273 4.592 4.320 -0.001 0.000 0.213 314 A C 1.756 179.116 177.584 -0.373 0.000 1.185 314 A CA 1.122 52.684 52.037 -0.791 0.000 0.628 314 A CB -0.293 18.465 19.000 -0.402 0.000 0.830 314 A HN 0.450 nan 8.150 nan 0.000 0.446 315 G N -1.590 107.063 108.800 -0.245 0.000 2.141 315 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.164 315 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.164 315 G C -0.130 174.717 174.900 -0.088 0.000 1.009 315 G CA 0.019 45.036 45.100 -0.139 0.000 0.677 315 G HN 0.387 nan 8.290 nan 0.000 0.508 316 L N 0.927 122.098 121.223 -0.087 0.000 2.343 316 L HA 0.662 5.001 4.340 -0.001 0.000 0.275 316 L C 0.332 177.168 176.870 -0.056 0.000 1.056 316 L CA -0.690 54.122 54.840 -0.046 0.000 0.804 316 L CB 1.781 43.829 42.059 -0.019 0.000 1.203 316 L HN 0.096 nan 8.230 nan 0.000 0.440 317 T N 2.111 116.638 114.554 -0.045 0.000 2.756 317 T HA 0.521 4.870 4.350 -0.001 0.000 0.290 317 T C -0.314 174.319 174.700 -0.112 0.000 0.985 317 T CA -0.372 61.690 62.100 -0.063 0.000 0.955 317 T CB 1.414 70.258 68.868 -0.041 0.000 0.930 317 T HN 0.194 nan 8.240 nan 0.000 0.451 318 V N 5.733 125.553 119.914 -0.155 0.000 2.709 318 V HA 0.415 4.535 4.120 -0.001 0.000 0.308 318 V C -2.215 173.753 176.094 -0.209 0.000 1.062 318 V CA -2.166 59.959 62.300 -0.291 0.000 0.901 318 V CB 1.951 33.617 31.823 -0.261 0.000 1.003 318 V HN 0.678 nan 8.190 nan 0.000 0.425 319 P HA 0.123 nan 4.420 nan 0.000 0.266 319 P C 0.676 177.927 177.300 -0.082 0.000 1.193 319 P CA 0.181 63.211 63.100 -0.116 0.000 0.770 319 P CB 0.718 32.367 31.700 -0.085 0.000 0.836 320 A N 3.089 125.882 122.820 -0.045 0.000 1.902 320 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 320 A C 1.444 179.018 177.584 -0.018 0.000 1.181 320 A CA 1.964 53.985 52.037 -0.027 0.000 0.623 320 A CB -0.973 18.018 19.000 -0.014 0.000 0.818 320 A HN 0.682 nan 8.150 nan 0.000 0.443 321 D N -0.042 120.351 120.400 -0.012 0.000 2.336 321 D HA 0.352 4.991 4.640 -0.001 0.000 0.228 321 D C 0.397 176.699 176.300 0.004 0.000 1.120 321 D CA 0.424 54.423 54.000 -0.001 0.000 0.839 321 D CB -0.546 40.257 40.800 0.005 0.000 0.932 321 D HN 0.336 nan 8.370 nan 0.000 0.509 322 A N 0.732 123.546 122.820 -0.010 0.000 2.409 322 A HA 0.289 4.608 4.320 -0.001 0.000 0.267 322 A C 1.163 178.752 177.584 0.009 0.000 1.127 322 A CA -0.520 51.519 52.037 0.002 0.000 0.795 322 A CB 0.395 19.369 19.000 -0.044 0.000 1.061 322 A HN 0.155 nan 8.150 nan 0.000 0.502 323 R N 1.331 121.847 120.500 0.027 0.000 2.189 323 R HA 0.175 4.514 4.340 -0.001 0.000 0.203 323 R C 0.309 176.623 176.300 0.023 0.000 1.012 323 R CA 1.231 57.347 56.100 0.028 0.000 1.015 323 R CB 0.038 30.364 30.300 0.043 0.000 0.938 323 R HN 0.747 nan 8.270 nan 0.000 0.472 324 V N -2.542 117.378 119.914 0.011 0.000 3.182 324 V HA 0.511 4.631 4.120 -0.001 0.000 0.308 324 V C -1.071 175.004 176.094 -0.031 0.000 1.240 324 V CA -1.306 60.984 62.300 -0.017 0.000 1.063 324 V CB 2.179 33.971 31.823 -0.051 0.000 1.076 324 V HN -0.110 nan 8.190 nan 0.000 0.446 325 L N 1.797 122.994 121.223 -0.043 0.000 2.325 325 L HA 0.647 4.986 4.340 -0.001 0.000 0.281 325 L C -0.921 175.847 176.870 -0.170 0.000 1.004 325 L CA -0.334 54.479 54.840 -0.045 0.000 0.823 325 L CB 1.689 43.777 42.059 0.048 0.000 1.236 325 L HN 0.520 nan 8.230 nan 0.000 0.415 326 I N 3.021 123.363 120.570 -0.380 0.000 2.389 326 I HA 0.630 4.800 4.170 -0.001 0.000 0.288 326 I C -0.042 175.859 176.117 -0.359 0.000 0.999 326 I CA -0.503 60.499 61.300 -0.497 0.000 1.129 326 I CB 1.930 39.276 38.000 -1.089 0.000 1.288 326 I HN 0.607 nan 8.210 nan 0.000 0.444 327 A N 5.511 128.159 122.820 -0.288 0.000 2.331 327 A HA 0.515 4.835 4.320 -0.001 0.000 0.320 327 A C -0.353 177.035 177.584 -0.327 0.000 1.138 327 A CA -0.605 51.220 52.037 -0.354 0.000 0.790 327 A CB 0.860 19.485 19.000 -0.625 0.000 1.206 327 A HN 0.742 nan 8.150 nan 0.000 0.470 328 E N 0.841 120.924 120.200 -0.195 0.000 2.360 328 E HA 0.296 4.645 4.350 -0.001 0.000 0.269 328 E C -0.618 175.800 176.600 -0.303 0.000 1.022 328 E CA 0.227 56.551 56.400 -0.125 0.000 0.887 328 E CB 0.749 30.432 29.700 -0.028 0.000 0.990 328 E HN 0.541 nan 8.360 nan 0.000 0.426 329 E N 0.659 120.592 120.200 -0.446 0.000 2.314 329 E HA 0.195 4.545 4.350 -0.001 0.000 0.272 329 E C -0.278 175.992 176.600 -0.549 0.000 0.884 329 E CA -0.422 55.656 56.400 -0.537 0.000 0.753 329 E CB 1.518 30.832 29.700 -0.642 0.000 1.213 329 E HN 0.434 nan 8.360 nan 0.000 0.432 330 T N -0.195 114.252 114.554 -0.178 0.000 2.978 330 T HA 0.374 4.724 4.350 -0.001 0.000 0.248 330 T C 0.606 175.418 174.700 0.187 0.000 1.018 330 T CA -0.111 62.005 62.100 0.026 0.000 1.026 330 T CB 0.224 69.102 68.868 0.017 0.000 1.032 330 T HN 0.041 nan 8.240 nan 0.000 0.485 331 K N 0.960 121.452 120.400 0.152 0.000 2.210 331 K HA 0.818 5.138 4.320 -0.001 0.000 0.236 331 K C -0.162 176.545 176.600 0.178 0.000 1.016 331 K CA -1.135 55.232 56.287 0.133 0.000 0.913 331 K CB 1.780 34.321 32.500 0.068 0.000 1.141 331 K HN 0.147 nan 8.250 nan 0.000 0.462 332 V N -1.617 118.310 119.914 0.021 0.000 3.329 332 V HA 0.479 4.599 4.120 -0.001 0.000 0.308 332 V C 0.891 176.847 176.094 -0.229 0.000 1.375 332 V CA -0.643 61.601 62.300 -0.094 0.000 1.015 332 V CB 1.166 32.845 31.823 -0.240 0.000 1.155 332 V HN 0.758 nan 8.190 nan 0.000 0.479 333 G N -1.000 107.485 108.800 -0.524 0.000 3.379 333 G HA2 0.449 4.408 3.960 -0.001 0.000 0.253 333 G HA3 0.449 4.408 3.960 -0.001 0.000 0.253 333 G C 0.573 175.476 174.900 0.005 0.000 1.262 333 G CA 0.882 45.864 45.100 -0.197 0.000 0.959 333 G HN 0.888 nan 8.290 nan 0.000 0.524 334 A N 1.657 124.481 122.820 0.007 0.000 2.712 334 A HA 0.311 4.631 4.320 -0.001 0.000 0.211 334 A C 1.708 179.324 177.584 0.053 0.000 1.877 334 A CA 0.802 52.883 52.037 0.073 0.000 0.686 334 A CB -0.105 18.930 19.000 0.059 0.000 1.308 334 A HN 0.327 nan 8.150 nan 0.000 0.498 335 K N 0.386 120.809 120.400 0.038 0.000 2.862 335 K HA 0.359 4.678 4.320 -0.001 0.000 0.229 335 K C -0.771 175.842 176.600 0.021 0.000 1.107 335 K CA 0.094 56.397 56.287 0.026 0.000 1.222 335 K CB 0.049 32.564 32.500 0.025 0.000 1.067 335 K HN 0.246 nan 8.250 nan 0.000 0.464 336 I N 2.438 123.023 120.570 0.025 0.000 2.621 336 I HA 0.166 4.335 4.170 -0.001 0.000 0.276 336 I C -2.056 174.074 176.117 0.022 0.000 1.118 336 I CA -2.461 58.867 61.300 0.047 0.000 1.159 336 I CB 0.992 39.037 38.000 0.074 0.000 1.357 336 I HN -0.009 nan 8.210 nan 0.000 0.513 337 P HA -0.117 nan 4.420 nan 0.000 0.236 337 P C 0.891 178.030 177.300 -0.268 0.000 1.172 337 P CA 1.210 64.192 63.100 -0.196 0.000 0.759 337 P CB 0.099 31.608 31.700 -0.318 0.000 0.843 338 Y N 0.462 120.788 120.300 0.043 0.000 2.448 338 Y HA -0.024 4.526 4.550 -0.001 0.000 0.289 338 Y C 2.646 178.616 175.900 0.116 0.000 1.114 338 Y CA 1.214 59.349 58.100 0.058 0.000 1.235 338 Y CB -0.727 37.743 38.460 0.018 0.000 1.045 338 Y HN 0.064 nan 8.280 nan 0.000 0.554 339 S N 0.199 116.038 115.700 0.231 0.000 2.562 339 S HA 0.120 4.589 4.470 -0.001 0.000 0.221 339 S C 0.659 175.310 174.600 0.086 0.000 0.975 339 S CA -0.199 58.104 58.200 0.172 0.000 0.918 339 S CB -0.152 63.114 63.200 0.109 0.000 0.772 339 S HN 0.174 nan 8.310 nan 0.000 0.531 340 R N 1.589 122.121 120.500 0.053 0.000 2.902 340 R HA 0.463 4.802 4.340 -0.001 0.000 0.258 340 R C -0.525 175.776 176.300 0.002 0.000 1.071 340 R CA -0.879 55.233 56.100 0.021 0.000 1.024 340 R CB 0.698 31.001 30.300 0.005 0.000 1.184 340 R HN 0.499 nan 8.270 nan 0.000 0.492 341 E N 1.631 121.825 120.200 -0.009 0.000 2.344 341 E HA 0.117 4.467 4.350 -0.001 0.000 0.270 341 E C -1.066 175.511 176.600 -0.038 0.000 1.021 341 E CA -0.233 56.153 56.400 -0.024 0.000 0.887 341 E CB 0.645 30.323 29.700 -0.036 0.000 0.997 341 E HN 0.365 nan 8.360 nan 0.000 0.429 342 K N 4.285 124.665 120.400 -0.034 0.000 2.616 342 K HA 0.238 4.557 4.320 -0.001 0.000 0.241 342 K C -1.052 175.525 176.600 -0.038 0.000 0.961 342 K CA -0.494 55.769 56.287 -0.039 0.000 0.942 342 K CB 1.007 33.490 32.500 -0.028 0.000 1.153 342 K HN 0.443 nan 8.250 nan 0.000 0.452 343 L N 2.865 124.049 121.223 -0.065 0.000 2.416 343 L HA 0.308 4.647 4.340 -0.001 0.000 0.243 343 L C -0.034 176.784 176.870 -0.086 0.000 1.373 343 L CA 0.135 54.923 54.840 -0.086 0.000 1.227 343 L CB -0.341 41.638 42.059 -0.132 0.000 1.428 343 L HN 0.690 nan 8.230 nan 0.000 0.425 344 A N 1.166 123.962 122.820 -0.039 0.000 2.612 344 A HA 0.726 5.046 4.320 -0.001 0.000 0.293 344 A C -2.668 174.921 177.584 0.010 0.000 1.075 344 A CA -1.082 50.947 52.037 -0.014 0.000 0.680 344 A CB 1.232 20.238 19.000 0.010 0.000 1.279 344 A HN 0.038 nan 8.150 nan 0.000 0.411 345 P HA 0.259 nan 4.420 nan 0.000 0.235 345 P C -0.923 176.393 177.300 0.027 0.000 1.720 345 P CA 0.843 63.958 63.100 0.025 0.000 1.003 345 P CB -0.906 30.809 31.700 0.025 0.000 1.968 346 I N 1.506 122.097 120.570 0.036 0.000 2.534 346 I HA 0.380 4.550 4.170 -0.001 0.000 0.288 346 I C -0.114 176.043 176.117 0.067 0.000 1.077 346 I CA -0.927 60.409 61.300 0.059 0.000 1.051 346 I CB 2.458 40.519 38.000 0.102 0.000 1.234 346 I HN -0.118 nan 8.210 nan 0.000 0.425 347 L N 5.025 126.270 121.223 0.037 0.000 2.385 347 L HA 0.758 5.097 4.340 -0.001 0.000 0.273 347 L C 0.235 177.144 176.870 0.064 0.000 0.990 347 L CA -0.664 54.202 54.840 0.043 0.000 0.821 347 L CB 2.057 44.088 42.059 -0.046 0.000 1.279 347 L HN 0.726 nan 8.230 nan 0.000 0.412 348 A N 2.562 125.470 122.820 0.147 0.000 2.386 348 A HA 0.507 4.826 4.320 -0.001 0.000 0.248 348 A C -1.089 176.542 177.584 0.079 0.000 1.082 348 A CA 0.113 52.184 52.037 0.056 0.000 0.789 348 A CB 0.299 19.418 19.000 0.198 0.000 1.025 348 A HN 0.525 nan 8.150 nan 0.000 0.490 349 F N 1.394 121.195 119.950 -0.249 0.000 2.496 349 F HA 0.563 5.090 4.527 -0.001 0.000 0.341 349 F C -1.402 174.271 175.800 -0.211 0.000 1.134 349 F CA -0.391 57.536 58.000 -0.122 0.000 0.968 349 F CB 1.199 40.168 39.000 -0.051 0.000 1.205 349 F HN 0.519 nan 8.300 nan 0.000 0.436 350 Y N 2.914 123.032 120.300 -0.303 0.000 2.352 350 Y HA 0.464 5.014 4.550 -0.001 0.000 0.339 350 Y C 0.216 175.984 175.900 -0.219 0.000 0.992 350 Y CA -0.709 57.289 58.100 -0.169 0.000 1.100 350 Y CB 2.126 40.522 38.460 -0.107 0.000 1.192 350 Y HN 0.369 nan 8.280 nan 0.000 0.458 351 T N 3.476 118.070 114.554 0.066 0.000 2.756 351 T HA 0.728 5.077 4.350 -0.001 0.000 0.290 351 T C -0.330 174.418 174.700 0.079 0.000 0.985 351 T CA -0.644 61.493 62.100 0.062 0.000 0.955 351 T CB 0.573 69.494 68.868 0.088 0.000 0.930 351 T HN 0.708 nan 8.240 nan 0.000 0.451 352 A N 2.469 125.334 122.820 0.074 0.000 2.330 352 A HA 0.688 5.007 4.320 -0.001 0.000 0.329 352 A C 1.012 178.638 177.584 0.070 0.000 1.135 352 A CA -0.702 51.366 52.037 0.052 0.000 0.817 352 A CB 0.946 19.951 19.000 0.008 0.000 1.269 352 A HN 0.711 nan 8.150 nan 0.000 0.469 353 E N 0.194 120.420 120.200 0.044 0.000 2.060 353 E HA 0.001 4.351 4.350 -0.001 0.000 0.189 353 E C 0.794 177.437 176.600 0.072 0.000 0.974 353 E CA 1.816 58.246 56.400 0.049 0.000 0.808 353 E CB -0.191 29.522 29.700 0.022 0.000 0.768 353 E HN 0.845 nan 8.360 nan 0.000 0.453 354 T N -2.616 111.965 114.554 0.045 0.000 2.926 354 T HA 0.233 4.582 4.350 -0.001 0.000 0.289 354 T C 0.985 175.752 174.700 0.110 0.000 1.054 354 T CA -0.904 61.235 62.100 0.065 0.000 1.015 354 T CB 1.095 69.927 68.868 -0.060 0.000 1.167 354 T HN 0.336 nan 8.240 nan 0.000 0.526 355 W N 0.583 121.964 121.300 0.135 0.000 2.467 355 W HA -0.055 4.605 4.660 -0.001 0.000 0.275 355 W C 1.005 177.543 176.519 0.033 0.000 1.239 355 W CA 0.845 58.298 57.345 0.179 0.000 1.266 355 W CB -0.850 28.832 29.460 0.369 0.000 1.112 355 W HN 0.677 nan 8.180 nan 0.000 0.576 356 Q N 1.077 120.404 119.800 -0.788 0.000 2.167 356 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 356 Q C 2.193 177.951 176.000 -0.403 0.000 0.970 356 Q CA 1.957 57.265 55.803 -0.826 0.000 0.855 356 Q CB -0.457 27.767 28.738 -0.857 0.000 0.911 356 Q HN 0.439 nan 8.270 nan 0.000 0.438 357 E N 0.019 120.057 120.200 -0.270 0.000 2.216 357 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 357 E C 1.701 178.188 176.600 -0.187 0.000 0.988 357 E CA 0.681 56.972 56.400 -0.182 0.000 0.834 357 E CB 0.034 29.666 29.700 -0.113 0.000 0.772 357 E HN 0.379 nan 8.360 nan 0.000 0.479 358 A N 0.628 123.317 122.820 -0.218 0.000 1.930 358 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 358 A C 2.428 179.817 177.584 -0.325 0.000 1.175 358 A CA 1.209 53.034 52.037 -0.354 0.000 0.627 358 A CB -1.078 17.452 19.000 -0.784 0.000 0.815 358 A HN 0.555 nan 8.150 nan 0.000 0.443 359 C N -0.249 118.876 119.300 -0.291 0.000 2.429 359 C HA -0.086 4.374 4.460 -0.001 0.000 0.277 359 C C 2.506 177.317 174.990 -0.299 0.000 1.262 359 C CA 1.592 60.358 59.018 -0.421 0.000 1.733 359 C CB -1.077 26.327 27.740 -0.561 0.000 2.010 359 C HN 0.613 nan 8.230 nan 0.000 0.483 360 E N 0.397 120.451 120.200 -0.243 0.000 2.150 360 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 360 E C 1.944 178.458 176.600 -0.143 0.000 0.985 360 E CA 0.938 57.236 56.400 -0.168 0.000 0.814 360 E CB -0.580 29.032 29.700 -0.147 0.000 0.752 360 E HN 0.718 nan 8.360 nan 0.000 0.466 361 L N 0.757 121.875 121.223 -0.176 0.000 2.072 361 L HA -0.042 4.298 4.340 -0.001 0.000 0.205 361 L C 2.179 178.915 176.870 -0.224 0.000 1.079 361 L CA 1.441 56.160 54.840 -0.202 0.000 0.752 361 L CB -0.437 41.477 42.059 -0.241 0.000 0.906 361 L HN -0.118 nan 8.230 nan 0.000 0.436 362 S N -0.438 115.137 115.700 -0.208 0.000 2.370 362 S HA -0.206 4.264 4.470 -0.001 0.000 0.226 362 S C 1.911 176.410 174.600 -0.168 0.000 1.033 362 S CA 2.033 60.135 58.200 -0.164 0.000 1.011 362 S CB -0.343 62.809 63.200 -0.079 0.000 0.852 362 S HN 0.457 nan 8.310 nan 0.000 0.457 363 M N 0.765 120.258 119.600 -0.178 0.000 2.175 363 M HA -0.110 4.370 4.480 -0.001 0.000 0.264 363 M C 2.009 178.244 176.300 -0.108 0.000 1.063 363 M CA 1.317 56.484 55.300 -0.222 0.000 1.119 363 M CB -0.528 31.997 32.600 -0.124 0.000 1.377 363 M HN 0.169 nan 8.290 nan 0.000 0.415 364 D N 0.837 121.230 120.400 -0.012 0.000 2.178 364 D HA -0.081 4.559 4.640 -0.001 0.000 0.202 364 D C 1.705 178.056 176.300 0.084 0.000 0.974 364 D CA 1.093 55.151 54.000 0.096 0.000 0.841 364 D CB 0.026 40.836 40.800 0.017 0.000 0.953 364 D HN 0.314 nan 8.370 nan 0.000 0.478 365 I N -0.235 120.296 120.570 -0.065 0.000 2.163 365 I HA -0.217 3.952 4.170 -0.001 0.000 0.240 365 I C 2.305 178.421 176.117 -0.003 0.000 1.081 365 I CA 0.668 61.923 61.300 -0.075 0.000 1.353 365 I CB -0.098 37.805 38.000 -0.161 0.000 1.054 365 I HN 0.053 nan 8.210 nan 0.000 0.407 366 L N -0.775 120.397 121.223 -0.085 0.000 2.141 366 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 366 L C 1.835 178.660 176.870 -0.075 0.000 1.094 366 L CA 1.071 55.833 54.840 -0.130 0.000 0.763 366 L CB -0.477 41.418 42.059 -0.274 0.000 0.908 366 L HN 0.242 nan 8.230 nan 0.000 0.437 367 Y N -1.656 118.675 120.300 0.052 0.000 2.477 367 Y HA -0.039 4.511 4.550 -0.000 0.000 0.303 367 Y C 1.829 177.699 175.900 -0.050 0.000 1.202 367 Y CA 0.221 58.324 58.100 0.005 0.000 1.282 367 Y CB -0.645 37.803 38.460 -0.019 0.000 1.071 367 Y HN 0.219 nan 8.280 nan 0.000 0.510 368 H N -1.444 117.689 119.070 0.105 0.000 2.426 368 H HA 0.241 4.796 4.556 -0.001 0.000 0.286 368 H C 0.207 175.564 175.328 0.048 0.000 0.990 368 H CA 0.393 56.481 56.048 0.067 0.000 1.237 368 H CB 0.929 30.719 29.762 0.047 0.000 1.466 368 H HN 0.084 nan 8.280 nan 0.000 0.525 369 E N -0.864 119.431 120.200 0.158 0.000 2.321 369 E HA 0.412 4.762 4.350 -0.001 0.000 0.278 369 E C -0.451 176.182 176.600 0.054 0.000 0.902 369 E CA 0.025 56.478 56.400 0.088 0.000 0.758 369 E CB 1.605 31.349 29.700 0.074 0.000 1.213 369 E HN 0.485 nan 8.360 nan 0.000 0.426 370 G N 2.053 110.883 108.800 0.050 0.000 2.179 370 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.220 370 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.220 370 G C 0.289 175.217 174.900 0.046 0.000 0.990 370 G CA -0.140 44.988 45.100 0.047 0.000 0.646 370 G HN 0.816 nan 8.290 nan 0.000 0.517 371 A N 0.125 122.958 122.820 0.022 0.000 2.567 371 A HA 0.585 4.905 4.320 -0.001 0.000 0.240 371 A C 2.108 179.708 177.584 0.028 0.000 1.053 371 A CA 2.223 54.254 52.037 -0.010 0.000 0.755 371 A CB -0.192 18.831 19.000 0.037 0.000 0.978 371 A HN 2.411 nan 8.150 nan 0.000 0.507 372 G N 1.037 109.843 108.800 0.010 0.000 2.176 372 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 372 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 372 G C 0.539 175.452 174.900 0.020 0.000 0.979 372 G CA 1.227 46.334 45.100 0.011 0.000 0.641 372 G HN 1.172 nan 8.290 nan 0.000 0.530 373 H N -0.102 118.959 119.070 -0.014 0.000 2.599 373 H HA 0.567 5.123 4.556 -0.001 0.000 0.330 373 H C 0.819 176.138 175.328 -0.016 0.000 1.312 373 H CA 1.374 57.416 56.048 -0.009 0.000 1.985 373 H CB 0.810 30.569 29.762 -0.005 0.000 1.570 373 H HN 0.248 nan 8.280 nan 0.000 0.647 374 T N 0.779 115.486 114.554 0.256 0.000 2.907 374 T HA 0.513 4.862 4.350 -0.001 0.000 0.292 374 T C -1.543 173.188 174.700 0.051 0.000 1.043 374 T CA -0.629 61.551 62.100 0.132 0.000 1.003 374 T CB 1.766 70.709 68.868 0.126 0.000 1.084 374 T HN 0.289 nan 8.240 nan 0.000 0.483 375 L N 2.455 123.702 121.223 0.040 0.000 2.472 375 L HA 0.732 5.072 4.340 -0.001 0.000 0.260 375 L C -1.982 174.901 176.870 0.022 0.000 0.963 375 L CA -0.771 54.095 54.840 0.043 0.000 0.829 375 L CB 1.640 43.744 42.059 0.076 0.000 1.348 375 L HN 0.581 nan 8.230 nan 0.000 0.408 376 I N 4.897 125.478 120.570 0.019 0.000 2.406 376 I HA 0.479 4.649 4.170 -0.001 0.000 0.290 376 I C -0.542 175.535 176.117 -0.066 0.000 0.999 376 I CA -0.136 61.132 61.300 -0.054 0.000 1.124 376 I CB 1.754 39.722 38.000 -0.052 0.000 1.289 376 I HN 0.423 nan 8.210 nan 0.000 0.441 377 I N 5.374 125.831 120.570 -0.188 0.000 2.404 377 I HA 0.368 4.538 4.170 -0.001 0.000 0.293 377 I C -0.782 175.101 176.117 -0.389 0.000 0.992 377 I CA -0.429 60.720 61.300 -0.252 0.000 1.149 377 I CB 0.644 38.432 38.000 -0.353 0.000 1.315 377 I HN 0.526 nan 8.210 nan 0.000 0.446 378 H N 5.760 124.709 119.070 -0.201 0.000 2.623 378 H HA 0.452 5.008 4.556 -0.001 0.000 0.299 378 H C -0.862 174.288 175.328 -0.296 0.000 1.052 378 H CA -0.291 55.642 56.048 -0.191 0.000 1.231 378 H CB 1.568 31.250 29.762 -0.134 0.000 1.389 378 H HN 0.499 nan 8.280 nan 0.000 0.469 379 S N 2.190 117.793 115.700 -0.162 0.000 2.537 379 S HA 0.159 4.628 4.470 -0.001 0.000 0.271 379 S C 0.026 174.540 174.600 -0.144 0.000 1.148 379 S CA -0.663 57.411 58.200 -0.210 0.000 0.868 379 S CB 1.476 64.492 63.200 -0.306 0.000 1.115 379 S HN 0.573 nan 8.310 nan 0.000 0.461 380 E N 1.319 121.442 120.200 -0.129 0.000 2.498 380 E HA 0.136 4.485 4.350 -0.001 0.000 0.203 380 E C -0.607 175.930 176.600 -0.105 0.000 1.013 380 E CA -0.036 56.305 56.400 -0.098 0.000 0.927 380 E CB 0.300 29.954 29.700 -0.076 0.000 1.012 380 E HN 0.600 nan 8.360 nan 0.000 0.482 381 D N 2.123 122.438 120.400 -0.141 0.000 2.453 381 D HA 0.009 4.649 4.640 -0.001 0.000 0.223 381 D C 1.162 177.372 176.300 -0.150 0.000 1.183 381 D CA -0.013 53.897 54.000 -0.150 0.000 0.933 381 D CB 0.628 41.307 40.800 -0.202 0.000 1.038 381 D HN 0.079 nan 8.370 nan 0.000 0.513 382 K N 2.260 122.597 120.400 -0.106 0.000 2.152 382 K HA -0.180 4.139 4.320 -0.001 0.000 0.206 382 K C 1.176 177.727 176.600 -0.082 0.000 1.048 382 K CA 1.092 57.329 56.287 -0.084 0.000 0.933 382 K CB 0.109 32.575 32.500 -0.056 0.000 0.721 382 K HN 0.292 nan 8.250 nan 0.000 0.447 383 E N 1.052 121.195 120.200 -0.096 0.000 2.106 383 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 383 E C 2.052 178.564 176.600 -0.147 0.000 0.984 383 E CA 1.020 57.367 56.400 -0.088 0.000 0.806 383 E CB -0.126 29.531 29.700 -0.072 0.000 0.750 383 E HN 0.319 nan 8.360 nan 0.000 0.458 384 I N 0.832 121.235 120.570 -0.279 0.000 2.202 384 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 384 I C 2.273 178.334 176.117 -0.093 0.000 1.091 384 I CA 0.956 61.997 61.300 -0.432 0.000 1.368 384 I CB -0.151 37.463 38.000 -0.643 0.000 1.058 384 I HN 0.095 nan 8.210 nan 0.000 0.410 385 I N 0.335 120.831 120.570 -0.123 0.000 2.194 385 I HA -0.345 3.824 4.170 -0.001 0.000 0.246 385 I C 2.718 178.863 176.117 0.047 0.000 1.093 385 I CA 1.483 62.745 61.300 -0.062 0.000 1.355 385 I CB -0.413 37.525 38.000 -0.102 0.000 1.046 385 I HN 0.174 nan 8.210 nan 0.000 0.413 386 R N 0.418 120.931 120.500 0.022 0.000 2.189 386 R HA -0.116 4.224 4.340 -0.001 0.000 0.218 386 R C 2.050 178.404 176.300 0.090 0.000 1.074 386 R CA 0.885 57.012 56.100 0.045 0.000 0.991 386 R CB 0.094 30.405 30.300 0.018 0.000 0.883 386 R HN 0.364 nan 8.270 nan 0.000 0.457 387 E N -0.562 119.714 120.200 0.126 0.000 2.158 387 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 387 E C 1.639 178.361 176.600 0.204 0.000 0.982 387 E CA 0.766 57.273 56.400 0.178 0.000 0.823 387 E CB -0.025 29.827 29.700 0.253 0.000 0.766 387 E HN 0.258 nan 8.360 nan 0.000 0.468 388 F N 1.480 121.477 119.950 0.078 0.000 2.146 388 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 388 F C 2.478 178.304 175.800 0.043 0.000 1.096 388 F CA 1.047 59.096 58.000 0.083 0.000 1.275 388 F CB -0.643 38.405 39.000 0.080 0.000 1.008 388 F HN -0.024 nan 8.300 nan 0.000 0.480 389 A N 0.106 123.052 122.820 0.210 0.000 1.917 389 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 389 A C 2.205 179.832 177.584 0.072 0.000 1.182 389 A CA 1.748 53.851 52.037 0.110 0.000 0.633 389 A CB -1.161 17.883 19.000 0.074 0.000 0.819 389 A HN 0.406 nan 8.150 nan 0.000 0.448 390 L N -2.002 119.262 121.223 0.068 0.000 2.291 390 L HA -0.034 4.305 4.340 -0.001 0.000 0.214 390 L C 2.451 179.337 176.870 0.028 0.000 1.120 390 L CA 1.491 56.358 54.840 0.044 0.000 0.799 390 L CB -0.126 41.960 42.059 0.045 0.000 0.925 390 L HN 0.334 nan 8.230 nan 0.000 0.446 391 K N -0.806 119.603 120.400 0.015 0.000 2.399 391 K HA 0.082 4.402 4.320 -0.001 0.000 0.196 391 K C 0.278 176.852 176.600 -0.044 0.000 1.103 391 K CA -0.153 56.120 56.287 -0.024 0.000 0.986 391 K CB 0.700 33.158 32.500 -0.071 0.000 0.952 391 K HN -0.172 nan 8.250 nan 0.000 0.541 392 K N 1.976 122.359 120.400 -0.029 0.000 2.383 392 K HA 0.071 4.391 4.320 -0.001 0.000 0.286 392 K C -2.447 174.122 176.600 -0.051 0.000 1.051 392 K CA -2.034 54.228 56.287 -0.042 0.000 0.974 392 K CB 0.913 33.439 32.500 0.044 0.000 0.968 392 K HN -0.107 nan 8.250 nan 0.000 0.475 393 P HA -0.008 nan 4.420 nan 0.000 0.232 393 P C -0.901 176.343 177.300 -0.093 0.000 1.738 393 P CA -0.194 62.823 63.100 -0.139 0.000 0.948 393 P CB -0.120 31.321 31.700 -0.432 0.000 1.943 394 V N -3.809 116.084 119.914 -0.035 0.000 3.126 394 V HA 0.561 4.681 4.120 -0.001 0.000 0.314 394 V C 0.853 176.948 176.094 0.002 0.000 1.138 394 V CA -0.610 61.687 62.300 -0.004 0.000 1.034 394 V CB 1.866 33.699 31.823 0.017 0.000 1.075 394 V HN -0.167 nan 8.190 nan 0.000 0.442 395 S N 0.387 116.087 115.700 -0.001 0.000 2.511 395 S HA 0.264 4.734 4.470 -0.001 0.000 0.214 395 S C 0.483 175.077 174.600 -0.010 0.000 0.997 395 S CA 0.003 58.196 58.200 -0.012 0.000 0.908 395 S CB -0.173 63.006 63.200 -0.035 0.000 0.803 395 S HN 0.893 nan 8.310 nan 0.000 0.504 396 R N 0.656 121.158 120.500 0.002 0.000 2.533 396 R HA 0.601 4.941 4.340 -0.001 0.000 0.288 396 R C -1.740 174.568 176.300 0.013 0.000 1.039 396 R CA -0.586 55.515 56.100 0.002 0.000 0.909 396 R CB 0.945 31.241 30.300 -0.007 0.000 1.195 396 R HN 0.090 nan 8.270 nan 0.000 0.438 397 L N 4.729 125.955 121.223 0.006 0.000 2.305 397 L HA 0.498 4.838 4.340 -0.001 0.000 0.284 397 L C -1.158 175.694 176.870 -0.031 0.000 1.013 397 L CA -1.073 53.771 54.840 0.008 0.000 0.819 397 L CB 1.499 43.581 42.059 0.039 0.000 1.227 397 L HN 0.626 nan 8.230 nan 0.000 0.417 398 L N 5.717 126.905 121.223 -0.059 0.000 2.287 398 L HA 0.493 4.832 4.340 -0.001 0.000 0.287 398 L C -0.569 176.200 176.870 -0.169 0.000 1.022 398 L CA -0.767 54.009 54.840 -0.108 0.000 0.814 398 L CB 1.759 43.748 42.059 -0.117 0.000 1.217 398 L HN 0.262 nan 8.230 nan 0.000 0.420 399 V N 3.532 123.348 119.914 -0.164 0.000 2.370 399 V HA 0.248 4.367 4.120 -0.001 0.000 0.279 399 V C 0.071 176.040 176.094 -0.208 0.000 1.029 399 V CA -0.689 61.494 62.300 -0.195 0.000 0.870 399 V CB 1.087 32.832 31.823 -0.129 0.000 0.984 399 V HN 0.900 nan 8.190 nan 0.000 0.451 400 N N 2.129 120.645 118.700 -0.308 0.000 2.725 400 N HA -0.171 4.568 4.740 -0.001 0.000 0.251 400 N C -0.086 175.417 175.510 -0.012 0.000 1.031 400 N CA 1.450 54.455 53.050 -0.076 0.000 0.720 400 N CB -0.725 37.791 38.487 0.049 0.000 0.930 400 N HN 0.848 nan 8.380 nan 0.000 0.543 401 T N -1.097 113.334 114.554 -0.204 0.000 2.894 401 T HA 0.471 4.820 4.350 -0.001 0.000 0.309 401 T C -2.858 171.628 174.700 -0.356 0.000 1.208 401 T CA -1.438 60.406 62.100 -0.428 0.000 1.016 401 T CB 1.856 70.552 68.868 -0.288 0.000 1.192 401 T HN -0.252 nan 8.240 nan 0.000 0.491 402 P HA 0.204 nan 4.420 nan 0.000 0.267 402 P C 0.956 178.158 177.300 -0.163 0.000 1.205 402 P CA 0.038 63.024 63.100 -0.190 0.000 0.765 402 P CB 0.429 31.997 31.700 -0.221 0.000 0.828 403 G N 3.415 112.169 108.800 -0.076 0.000 2.545 403 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.217 403 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.217 403 G C 1.506 176.333 174.900 -0.123 0.000 1.218 403 G CA 1.064 46.117 45.100 -0.078 0.000 0.787 403 G HN 0.532 nan 8.290 nan 0.000 0.571 404 A N 0.072 122.810 122.820 -0.137 0.000 1.883 404 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 404 A C 2.389 179.791 177.584 -0.304 0.000 1.186 404 A CA 1.715 53.643 52.037 -0.182 0.000 0.624 404 A CB -0.462 18.442 19.000 -0.160 0.000 0.822 404 A HN 0.307 nan 8.150 nan 0.000 0.444 405 L N -0.462 120.526 121.223 -0.392 0.000 2.217 405 L HA 0.041 4.381 4.340 -0.001 0.000 0.211 405 L C 2.590 179.222 176.870 -0.396 0.000 1.107 405 L CA 1.662 56.200 54.840 -0.503 0.000 0.783 405 L CB -0.790 40.959 42.059 -0.517 0.000 0.919 405 L HN 0.415 nan 8.230 nan 0.000 0.442 406 G N -1.523 107.104 108.800 -0.289 0.000 2.492 406 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.214 406 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.214 406 G C 1.634 176.431 174.900 -0.172 0.000 1.147 406 G CA 0.495 45.460 45.100 -0.224 0.000 0.809 406 G HN 0.447 nan 8.290 nan 0.000 0.533 407 G N 1.787 110.496 108.800 -0.151 0.000 2.418 407 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.217 407 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.217 407 G C 1.807 176.646 174.900 -0.102 0.000 1.158 407 G CA 1.052 46.097 45.100 -0.091 0.000 0.771 407 G HN 0.655 nan 8.290 nan 0.000 0.545 408 I N -2.249 118.218 120.570 -0.171 0.000 3.111 408 I HA 0.347 4.516 4.170 -0.001 0.000 0.272 408 I C 1.501 177.562 176.117 -0.094 0.000 1.268 408 I CA 0.732 61.932 61.300 -0.167 0.000 1.467 408 I CB -0.157 37.649 38.000 -0.324 0.000 1.087 408 I HN 0.265 nan 8.210 nan 0.000 0.467 409 G N 1.326 110.031 108.800 -0.158 0.000 2.203 409 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.231 409 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.231 409 G C 0.646 175.518 174.900 -0.048 0.000 1.058 409 G CA 0.228 45.288 45.100 -0.067 0.000 0.781 409 G HN 0.739 nan 8.290 nan 0.000 0.496 410 A N -0.770 121.844 122.820 -0.344 0.000 2.014 410 A HA 0.486 4.805 4.320 -0.001 0.000 0.210 410 A C 2.245 179.670 177.584 -0.265 0.000 1.188 410 A CA 2.206 53.985 52.037 -0.429 0.000 0.731 410 A CB -0.005 18.468 19.000 -0.878 0.000 0.858 410 A HN 1.448 nan 8.150 nan 0.000 0.464 411 T N -2.679 111.726 114.554 -0.248 0.000 3.044 411 T HA 0.248 4.597 4.350 -0.001 0.000 0.260 411 T C 0.691 175.313 174.700 -0.130 0.000 1.019 411 T CA 0.703 62.695 62.100 -0.180 0.000 0.921 411 T CB -0.397 68.332 68.868 -0.232 0.000 1.053 411 T HN 0.489 nan 8.240 nan 0.000 0.533 412 T N -0.615 113.868 114.554 -0.118 0.000 2.905 412 T HA 0.509 4.858 4.350 -0.001 0.000 0.283 412 T C 0.051 174.725 174.700 -0.043 0.000 1.031 412 T CA -0.965 61.086 62.100 -0.082 0.000 1.002 412 T CB 1.312 70.123 68.868 -0.096 0.000 1.200 412 T HN -0.117 nan 8.240 nan 0.000 0.560 413 N N 0.425 119.105 118.700 -0.034 0.000 2.320 413 N HA 0.283 5.022 4.740 -0.001 0.000 0.237 413 N C 0.006 175.492 175.510 -0.040 0.000 1.129 413 N CA -0.122 52.916 53.050 -0.019 0.000 0.854 413 N CB -0.318 38.167 38.487 -0.004 0.000 1.083 413 N HN 0.540 nan 8.380 nan 0.000 0.504 414 L N 0.374 121.563 121.223 -0.056 0.000 2.476 414 L HA 0.141 4.480 4.340 -0.001 0.000 0.264 414 L C 0.714 177.504 176.870 -0.134 0.000 1.224 414 L CA -0.458 54.336 54.840 -0.076 0.000 0.821 414 L CB 0.503 42.522 42.059 -0.066 0.000 1.101 414 L HN -0.186 nan 8.230 nan 0.000 0.488 415 V N 2.897 122.698 119.914 -0.187 0.000 2.493 415 V HA 0.018 4.137 4.120 -0.001 0.000 0.292 415 V C -1.767 174.200 176.094 -0.211 0.000 1.016 415 V CA -0.976 61.098 62.300 -0.377 0.000 1.097 415 V CB 0.242 31.888 31.823 -0.295 0.000 0.947 415 V HN 0.596 nan 8.190 nan 0.000 0.479 416 P HA 0.239 nan 4.420 nan 0.000 0.263 416 P C -0.552 176.745 177.300 -0.004 0.000 1.276 416 P CA 0.413 63.533 63.100 0.033 0.000 0.986 416 P CB 0.426 32.058 31.700 -0.112 0.000 1.105 417 A N 3.686 126.528 122.820 0.037 0.000 2.515 417 A HA 0.531 4.851 4.320 -0.001 0.000 0.298 417 A C 0.172 177.504 177.584 -0.420 0.000 1.059 417 A CA -0.582 51.278 52.037 -0.295 0.000 0.698 417 A CB 1.120 20.094 19.000 -0.042 0.000 1.289 417 A HN 0.384 nan 8.150 nan 0.000 0.404 418 L N 0.808 121.388 121.223 -1.072 0.000 2.693 418 L HA 0.201 4.540 4.340 -0.001 0.000 0.235 418 L C 0.170 176.962 176.870 -0.130 0.000 1.127 418 L CA 0.583 55.156 54.840 -0.445 0.000 0.914 418 L CB 0.701 42.574 42.059 -0.309 0.000 1.193 418 L HN 0.706 nan 8.230 nan 0.000 0.502 419 T N 1.591 116.132 114.554 -0.022 0.000 2.788 419 T HA 0.466 4.815 4.350 -0.001 0.000 0.296 419 T C -0.187 174.550 174.700 0.062 0.000 1.009 419 T CA -0.168 62.022 62.100 0.149 0.000 0.949 419 T CB 1.097 70.150 68.868 0.308 0.000 0.946 419 T HN -0.054 nan 8.240 nan 0.000 0.453 420 L N 3.460 124.684 121.223 0.002 0.000 2.313 420 L HA 0.452 4.792 4.340 -0.001 0.000 0.273 420 L C 1.119 177.895 176.870 -0.158 0.000 1.028 420 L CA -0.951 53.831 54.840 -0.097 0.000 0.871 420 L CB 0.826 42.791 42.059 -0.156 0.000 1.242 420 L HN 0.734 nan 8.230 nan 0.000 0.434 421 G N 1.184 109.938 108.800 -0.077 0.000 2.340 421 G HA2 0.155 4.115 3.960 -0.001 0.000 0.245 421 G HA3 0.155 4.115 3.960 -0.001 0.000 0.245 421 G C 0.829 175.666 174.900 -0.105 0.000 1.294 421 G CA -0.384 44.685 45.100 -0.052 0.000 0.896 421 G HN 0.933 nan 8.290 nan 0.000 0.522 422 C N 2.018 121.265 119.300 -0.087 0.000 2.780 422 C HA 0.675 5.135 4.460 -0.001 0.000 0.287 422 C C 1.481 176.448 174.990 -0.038 0.000 1.288 422 C CA -0.292 58.673 59.018 -0.089 0.000 1.713 422 C CB -1.448 26.248 27.740 -0.074 0.000 1.955 422 C HN 1.725 nan 8.230 nan 0.000 0.613 423 G N 0.839 109.623 108.800 -0.027 0.000 2.806 423 G HA2 0.142 4.101 3.960 -0.001 0.000 0.236 423 G HA3 0.142 4.101 3.960 -0.001 0.000 0.236 423 G C 0.949 175.830 174.900 -0.033 0.000 1.387 423 G CA 0.050 45.139 45.100 -0.019 0.000 0.884 423 G HN 1.495 nan 8.290 nan 0.000 0.560 424 A N -1.183 121.618 122.820 -0.032 0.000 1.969 424 A HA 0.197 4.517 4.320 -0.001 0.000 0.218 424 A C 2.743 180.301 177.584 -0.042 0.000 1.169 424 A CA 3.025 55.031 52.037 -0.052 0.000 0.635 424 A CB -0.501 18.477 19.000 -0.037 0.000 0.810 424 A HN 2.058 nan 8.150 nan 0.000 0.445 425 V N -0.058 119.851 119.914 -0.009 0.000 2.490 425 V HA -0.071 4.048 4.120 -0.001 0.000 0.250 425 V C 1.964 178.067 176.094 0.014 0.000 1.061 425 V CA 2.169 64.482 62.300 0.021 0.000 1.064 425 V CB -0.473 31.392 31.823 0.069 0.000 0.670 425 V HN 0.527 nan 8.190 nan 0.000 0.461 426 G N -1.472 107.325 108.800 -0.004 0.000 3.314 426 G HA2 0.389 4.349 3.960 -0.001 0.000 0.238 426 G HA3 0.389 4.349 3.960 -0.001 0.000 0.238 426 G C 1.088 175.958 174.900 -0.051 0.000 1.184 426 G CA 0.401 45.497 45.100 -0.006 0.000 0.806 426 G HN 1.341 nan 8.290 nan 0.000 0.536 427 G N -0.619 108.122 108.800 -0.099 0.000 2.153 427 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.252 427 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.252 427 G C 0.433 175.086 174.900 -0.412 0.000 0.994 427 G CA 0.611 45.585 45.100 -0.210 0.000 0.698 427 G HN 0.902 nan 8.290 nan 0.000 0.521 428 S N -1.099 114.448 115.700 -0.254 0.000 2.718 428 S HA 0.731 5.200 4.470 -0.001 0.000 0.300 428 S C 1.608 176.154 174.600 -0.089 0.000 1.117 428 S CA 0.710 58.798 58.200 -0.187 0.000 1.002 428 S CB 1.461 64.677 63.200 0.026 0.000 1.092 428 S HN 1.232 nan 8.310 nan 0.000 0.542 429 S N 0.766 116.546 115.700 0.133 0.000 2.548 429 S HA 0.272 4.741 4.470 -0.001 0.000 0.215 429 S C 0.424 175.067 174.600 0.071 0.000 0.976 429 S CA -0.063 58.212 58.200 0.124 0.000 0.908 429 S CB -0.027 63.314 63.200 0.235 0.000 0.781 429 S HN 0.492 nan 8.310 nan 0.000 0.519 430 S N 0.624 116.361 115.700 0.062 0.000 2.548 430 S HA 0.532 5.002 4.470 -0.001 0.000 0.276 430 S C 0.199 174.806 174.600 0.012 0.000 1.129 430 S CA -0.146 58.075 58.200 0.035 0.000 0.931 430 S CB 1.739 64.966 63.200 0.044 0.000 1.068 430 S HN 0.392 nan 8.310 nan 0.000 0.480 431 S N 2.143 117.842 115.700 -0.000 0.000 2.554 431 S HA 0.308 4.778 4.470 -0.001 0.000 0.226 431 S C -0.085 174.504 174.600 -0.019 0.000 0.980 431 S CA -0.441 57.750 58.200 -0.016 0.000 0.939 431 S CB -0.144 63.049 63.200 -0.012 0.000 0.832 431 S HN 0.673 nan 8.310 nan 0.000 0.486 432 D N 2.517 122.914 120.400 -0.006 0.000 2.312 432 D HA 0.241 4.880 4.640 -0.001 0.000 0.248 432 D C -0.671 175.630 176.300 0.001 0.000 1.086 432 D CA -0.222 53.778 54.000 -0.000 0.000 0.948 432 D CB 0.540 41.347 40.800 0.011 0.000 1.162 432 D HN 0.136 nan 8.370 nan 0.000 0.446 433 N N 1.114 119.814 118.700 0.001 0.000 2.399 433 N HA 0.091 4.830 4.740 -0.001 0.000 0.259 433 N C -0.245 175.305 175.510 0.067 0.000 1.160 433 N CA -0.306 52.752 53.050 0.014 0.000 0.946 433 N CB 0.267 38.743 38.487 -0.019 0.000 1.156 433 N HN 0.215 nan 8.380 nan 0.000 0.489 434 I N 1.602 122.250 120.570 0.129 0.000 2.598 434 I HA 0.230 4.400 4.170 -0.001 0.000 0.284 434 I C 1.383 177.650 176.117 0.249 0.000 1.140 434 I CA 0.201 61.606 61.300 0.175 0.000 1.420 434 I CB -0.455 37.663 38.000 0.197 0.000 1.387 434 I HN 0.451 nan 8.210 nan 0.000 0.553 435 G N 6.801 115.706 108.800 0.175 0.000 3.021 435 G HA2 0.531 4.490 3.960 -0.001 0.000 0.290 435 G HA3 0.531 4.490 3.960 -0.001 0.000 0.290 435 G C -2.463 172.512 174.900 0.125 0.000 1.291 435 G CA -0.485 44.746 45.100 0.219 0.000 0.834 435 G HN 0.284 nan 8.290 nan 0.000 0.564 436 P HA -0.028 nan 4.420 nan 0.000 0.218 436 P C 1.260 178.602 177.300 0.071 0.000 1.148 436 P CA 1.278 64.466 63.100 0.147 0.000 0.822 436 P CB 0.252 32.059 31.700 0.178 0.000 0.784 437 E N -1.043 119.130 120.200 -0.046 0.000 2.347 437 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 437 E C 1.094 177.429 176.600 -0.442 0.000 1.008 437 E CA 0.575 56.712 56.400 -0.438 0.000 0.852 437 E CB -0.602 28.990 29.700 -0.180 0.000 0.783 437 E HN 0.407 nan 8.360 nan 0.000 0.505 438 N N -0.090 118.495 118.700 -0.191 0.000 2.461 438 N HA 0.047 4.786 4.740 -0.001 0.000 0.188 438 N C 0.528 175.965 175.510 -0.122 0.000 1.134 438 N CA 0.422 53.392 53.050 -0.133 0.000 0.878 438 N CB 0.427 38.892 38.487 -0.036 0.000 0.972 438 N HN 0.053 nan 8.380 nan 0.000 0.456 439 L N -0.098 121.046 121.223 -0.132 0.000 3.267 439 L HA 0.370 4.710 4.340 -0.001 0.000 0.289 439 L C -1.017 175.905 176.870 0.087 0.000 1.260 439 L CA -0.431 54.396 54.840 -0.022 0.000 1.034 439 L CB 0.014 42.082 42.059 0.016 0.000 1.413 439 L HN 0.047 nan 8.230 nan 0.000 0.594 440 F N -2.973 116.975 119.950 -0.003 0.000 2.626 440 F HA 0.618 5.145 4.527 -0.001 0.000 0.311 440 F C -0.570 175.229 175.800 -0.000 0.000 1.088 440 F CA -1.145 56.852 58.000 -0.006 0.000 0.949 440 F CB 0.824 39.818 39.000 -0.009 0.000 1.322 440 F HN -0.248 nan 8.300 nan 0.000 0.461 441 N N 1.497 120.343 118.700 0.243 0.000 2.482 441 N HA 0.469 5.209 4.740 -0.001 0.000 0.279 441 N C -0.893 174.773 175.510 0.259 0.000 1.182 441 N CA -0.431 52.708 53.050 0.148 0.000 0.969 441 N CB 1.793 40.334 38.487 0.090 0.000 1.201 441 N HN 0.481 nan 8.380 nan 0.000 0.523 442 I N 1.108 121.773 120.570 0.158 0.000 2.321 442 I HA 0.264 4.433 4.170 -0.001 0.000 0.291 442 I C 0.805 176.973 176.117 0.086 0.000 0.998 442 I CA -0.414 60.977 61.300 0.151 0.000 1.227 442 I CB 0.709 38.779 38.000 0.118 0.000 1.368 442 I HN 0.277 nan 8.210 nan 0.000 0.466 443 R N 6.961 127.502 120.500 0.069 0.000 2.221 443 R HA 0.411 4.751 4.340 -0.001 0.000 0.327 443 R C -0.580 175.739 176.300 0.032 0.000 1.033 443 R CA -0.533 55.591 56.100 0.040 0.000 0.887 443 R CB 0.830 31.146 30.300 0.026 0.000 1.057 443 R HN 0.601 nan 8.270 nan 0.000 0.455 444 R N 4.545 125.061 120.500 0.027 0.000 2.460 444 R HA 0.394 4.733 4.340 -0.001 0.000 0.303 444 R C -0.723 175.586 176.300 0.014 0.000 0.968 444 R CA -0.801 55.312 56.100 0.022 0.000 0.889 444 R CB 1.520 31.834 30.300 0.023 0.000 1.123 444 R HN 0.470 nan 8.270 nan 0.000 0.455 445 I N 2.224 122.800 120.570 0.011 0.000 2.537 445 I HA 0.303 4.472 4.170 -0.001 0.000 0.276 445 I C -0.410 175.710 176.117 0.006 0.000 1.063 445 I CA -0.101 61.203 61.300 0.007 0.000 1.144 445 I CB 1.866 39.869 38.000 0.004 0.000 1.252 445 I HN 0.599 nan 8.210 nan 0.000 0.480 446 A N 3.861 126.685 122.820 0.006 0.000 2.304 446 A HA 0.816 5.135 4.320 -0.001 0.000 0.323 446 A C 0.075 177.662 177.584 0.004 0.000 1.195 446 A CA -0.444 51.597 52.037 0.006 0.000 0.826 446 A CB 0.559 19.563 19.000 0.007 0.000 1.184 446 A HN 0.493 nan 8.150 nan 0.000 0.496 447 T N 1.725 116.281 114.554 0.004 0.000 2.889 447 T HA 0.481 4.830 4.350 -0.001 0.000 0.291 447 T C 0.929 175.631 174.700 0.003 0.000 0.995 447 T CA 0.398 62.500 62.100 0.003 0.000 1.092 447 T CB 1.266 70.135 68.868 0.002 0.000 0.954 447 T HN 0.986 nan 8.240 nan 0.000 0.506 448 G N 1.310 110.111 108.800 0.002 0.000 2.202 448 G HA2 0.253 4.213 3.960 -0.001 0.000 0.251 448 G HA3 0.253 4.213 3.960 -0.001 0.000 0.251 448 G C 0.748 175.649 174.900 0.002 0.000 1.219 448 G CA -0.402 44.699 45.100 0.002 0.000 0.943 448 G HN 0.637 nan 8.290 nan 0.000 0.465 449 V N 3.406 123.321 119.914 0.003 0.000 3.048 449 V HA 0.284 4.403 4.120 -0.001 0.000 0.241 449 V C 1.107 177.202 176.094 0.002 0.000 1.129 449 V CA 0.894 63.196 62.300 0.003 0.000 1.128 449 V CB -0.304 31.521 31.823 0.003 0.000 0.849 449 V HN 0.522 nan 8.190 nan 0.000 0.475 450 L N -1.134 120.090 121.223 0.002 0.000 2.230 450 L HA 0.635 4.974 4.340 -0.001 0.000 0.255 450 L C -0.602 176.269 176.870 0.002 0.000 1.039 450 L CA -0.723 54.118 54.840 0.002 0.000 0.846 450 L CB 1.672 43.733 42.059 0.002 0.000 1.419 450 L HN -0.034 nan 8.230 nan 0.000 0.435 451 E N 0.150 120.351 120.200 0.002 0.000 2.299 451 E HA 0.284 4.634 4.350 -0.001 0.000 0.265 451 E C 0.450 177.051 176.600 0.002 0.000 0.911 451 E CA -0.675 55.726 56.400 0.002 0.000 0.789 451 E CB 2.430 32.131 29.700 0.001 0.000 1.246 451 E HN 0.504 nan 8.360 nan 0.000 0.427 452 L N 1.202 122.425 121.223 0.002 0.000 2.079 452 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 452 L C 1.548 178.419 176.870 0.001 0.000 1.081 452 L CA 1.738 56.579 54.840 0.002 0.000 0.752 452 L CB 0.050 42.110 42.059 0.002 0.000 0.896 452 L HN 0.515 nan 8.230 nan 0.000 0.433 453 E N -0.198 120.003 120.200 0.001 0.000 2.150 453 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 453 E C 1.675 178.275 176.600 0.001 0.000 0.985 453 E CA 1.230 57.631 56.400 0.001 0.000 0.814 453 E CB -0.203 29.498 29.700 0.001 0.000 0.752 453 E HN 0.497 nan 8.360 nan 0.000 0.466 454 D N 0.464 120.865 120.400 0.001 0.000 2.144 454 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 454 D C 1.838 178.139 176.300 0.002 0.000 0.978 454 D CA 0.754 54.755 54.000 0.002 0.000 0.833 454 D CB -0.128 40.673 40.800 0.002 0.000 0.961 454 D HN 0.168 nan 8.370 nan 0.000 0.470 455 I N 1.006 121.577 120.570 0.002 0.000 2.179 455 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 455 I C 1.339 177.457 176.117 0.002 0.000 1.088 455 I CA 0.847 62.148 61.300 0.002 0.000 1.357 455 I CB -0.926 37.076 38.000 0.002 0.000 1.051 455 I HN -0.045 nan 8.210 nan 0.000 0.409 456 R N 0.000 120.501 120.500 0.001 0.000 2.786 456 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 456 R CA 0.000 56.101 56.100 0.001 0.000 0.921 456 R CB 0.000 30.301 30.300 0.001 0.000 0.687 456 R HN 0.000 nan 8.270 nan 0.000 0.535