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 3cwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.570 174.600 -0.050 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 2 M N 3.203 122.765 119.600 -0.063 0.000 2.217 2 M HA 0.239 4.719 4.480 0.000 0.000 0.352 2 M C 1.869 178.051 176.300 -0.196 0.000 1.376 2 M CA -0.050 55.194 55.300 -0.093 0.000 1.107 2 M CB 0.393 32.952 32.600 -0.068 0.000 1.723 2 M HN 1.045 nan 8.290 nan 0.000 0.461 3 S N 3.005 118.519 115.700 -0.309 0.000 2.400 3 S HA -0.112 4.359 4.470 0.000 0.000 0.232 3 S C 0.068 174.211 174.600 -0.762 0.000 1.025 3 S CA 1.012 58.887 58.200 -0.542 0.000 0.993 3 S CB -0.214 62.562 63.200 -0.706 0.000 0.808 3 S HN 0.639 nan 8.310 nan 0.000 0.478 4 Y N 0.070 120.166 120.300 -0.341 0.000 2.513 4 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 4 Y C -0.329 175.201 175.900 -0.617 0.000 1.055 4 Y CA -0.996 56.746 58.100 -0.596 0.000 1.020 4 Y CB 1.982 39.896 38.460 -0.910 0.000 1.301 4 Y HN -0.150 nan 8.280 nan 0.000 0.453 5 T N 2.272 116.557 114.554 -0.449 0.000 2.797 5 T HA 0.416 4.766 4.350 0.000 0.000 0.279 5 T C -1.066 173.392 174.700 -0.403 0.000 0.991 5 T CA -0.708 61.198 62.100 -0.322 0.000 0.979 5 T CB 0.491 69.290 68.868 -0.115 0.000 0.943 5 T HN 0.455 nan 8.240 nan 0.000 0.444 6 W N 1.076 122.431 121.300 0.092 0.000 2.639 6 W HA 0.425 5.085 4.660 0.000 0.000 0.347 6 W C 1.462 178.010 176.519 0.049 0.000 1.067 6 W CA -0.990 56.392 57.345 0.063 0.000 1.218 6 W CB 1.194 30.674 29.460 0.034 0.000 1.393 6 W HN 0.751 nan 8.180 nan 0.000 0.557 7 T N -2.589 112.153 114.554 0.314 0.000 3.037 7 T HA 0.339 4.689 4.350 0.000 0.000 0.252 7 T C 1.388 176.169 174.700 0.136 0.000 1.073 7 T CA 0.769 62.974 62.100 0.176 0.000 1.091 7 T CB 0.175 69.127 68.868 0.139 0.000 0.935 7 T HN 1.120 nan 8.240 nan 0.000 0.488 8 G N 1.366 110.249 108.800 0.138 0.000 2.278 8 G HA2 0.037 3.997 3.960 0.000 0.000 0.210 8 G HA3 0.037 3.997 3.960 0.000 0.000 0.210 8 G C 0.392 175.311 174.900 0.031 0.000 1.000 8 G CA -0.163 44.976 45.100 0.065 0.000 0.635 8 G HN 1.104 nan 8.290 nan 0.000 0.495 9 A N 0.900 123.750 122.820 0.050 0.000 2.498 9 A HA 0.639 4.959 4.320 0.000 0.000 0.239 9 A C 0.743 178.321 177.584 -0.010 0.000 1.068 9 A CA 0.293 52.346 52.037 0.027 0.000 0.766 9 A CB 0.189 19.216 19.000 0.045 0.000 1.003 9 A HN 0.881 nan 8.150 nan 0.000 0.497 10 L N 1.633 122.839 121.223 -0.028 0.000 2.439 10 L HA 0.319 4.660 4.340 0.000 0.000 0.261 10 L C 0.038 176.872 176.870 -0.060 0.000 1.153 10 L CA -0.313 54.489 54.840 -0.063 0.000 0.808 10 L CB 0.789 42.820 42.059 -0.048 0.000 1.126 10 L HN 0.564 nan 8.230 nan 0.000 0.460 11 I N 1.316 121.829 120.570 -0.094 0.000 2.337 11 I HA 0.157 4.327 4.170 0.000 0.000 0.291 11 I C 0.349 176.446 176.117 -0.034 0.000 1.046 11 I CA 0.005 61.266 61.300 -0.064 0.000 1.324 11 I CB 0.935 38.876 38.000 -0.099 0.000 1.409 11 I HN 0.650 nan 8.210 nan 0.000 0.494 12 T N 4.568 119.115 114.554 -0.010 0.000 2.932 12 T HA 0.682 5.032 4.350 0.000 0.000 0.289 12 T C -2.708 172.001 174.700 0.016 0.000 1.039 12 T CA -2.098 60.002 62.100 0.000 0.000 1.024 12 T CB 2.097 70.965 68.868 0.000 0.000 1.090 12 T HN 0.232 nan 8.240 nan 0.000 0.496 13 P HA 0.401 nan 4.420 nan 0.000 0.285 13 P C 0.308 177.626 177.300 0.029 0.000 1.269 13 P CA -0.805 62.313 63.100 0.031 0.000 0.844 13 P CB 1.100 32.819 31.700 0.031 0.000 1.094 14 C N 0.540 119.861 119.300 0.036 0.000 2.464 14 C HA 0.424 4.884 4.460 0.000 0.000 0.278 14 C C 1.456 176.462 174.990 0.026 0.000 1.375 14 C CA 1.058 60.094 59.018 0.030 0.000 1.761 14 C CB -1.193 26.569 27.740 0.036 0.000 1.944 14 C HN 0.719 nan 8.230 nan 0.000 0.509 15 A N -0.516 122.323 122.820 0.031 0.000 2.534 15 A HA 0.775 5.095 4.320 0.000 0.000 0.300 15 A C -0.935 176.672 177.584 0.038 0.000 1.223 15 A CA 0.125 52.181 52.037 0.032 0.000 0.666 15 A CB -0.290 18.730 19.000 0.034 0.000 1.316 15 A HN 0.462 nan 8.150 nan 0.000 0.468 16 A N -0.233 122.612 122.820 0.041 0.000 2.407 16 A HA 0.570 4.890 4.320 0.000 0.000 0.248 16 A C -0.145 177.478 177.584 0.065 0.000 1.082 16 A CA 0.164 52.230 52.037 0.048 0.000 0.785 16 A CB -0.149 18.878 19.000 0.043 0.000 1.020 16 A HN 0.613 nan 8.150 nan 0.000 0.489 17 E N 0.729 120.973 120.200 0.074 0.000 2.222 17 E HA 0.368 4.718 4.350 0.000 0.000 0.267 17 E C -1.177 175.502 176.600 0.131 0.000 0.884 17 E CA -0.418 56.041 56.400 0.099 0.000 0.764 17 E CB 1.878 31.628 29.700 0.083 0.000 1.169 17 E HN 0.723 nan 8.360 nan 0.000 0.413 18 E N 0.914 121.234 120.200 0.200 0.000 2.174 18 E HA 0.108 4.458 4.350 0.000 0.000 0.282 18 E C 0.191 177.012 176.600 0.367 0.000 0.992 18 E CA -0.152 56.404 56.400 0.260 0.000 0.803 18 E CB 1.145 31.017 29.700 0.287 0.000 1.090 18 E HN 0.535 nan 8.360 nan 0.000 0.396 19 S N 2.850 118.728 115.700 0.297 0.000 2.502 19 S HA 0.118 4.588 4.470 0.000 0.000 0.215 19 S C 0.533 175.377 174.600 0.406 0.000 1.009 19 S CA -0.141 58.260 58.200 0.335 0.000 0.908 19 S CB 0.316 63.657 63.200 0.234 0.000 0.801 19 S HN 0.219 nan 8.310 nan 0.000 0.505 20 K N 1.820 122.390 120.400 0.282 0.000 2.240 20 K HA 0.353 4.673 4.320 0.000 0.000 0.271 20 K C -0.973 175.614 176.600 -0.023 0.000 1.018 20 K CA -0.853 55.537 56.287 0.173 0.000 0.874 20 K CB 1.529 34.083 32.500 0.089 0.000 1.098 20 K HN 0.201 nan 8.250 nan 0.000 0.458 21 L N 6.067 127.287 121.223 -0.006 0.000 2.771 21 L HA -0.055 4.285 4.340 0.000 0.000 0.278 21 L C -2.336 174.268 176.870 -0.444 0.000 1.175 21 L CA -0.367 54.283 54.840 -0.317 0.000 0.973 21 L CB -0.427 41.624 42.059 -0.013 0.000 1.286 21 L HN 0.425 nan 8.230 nan 0.000 0.481 22 P HA 0.155 nan 4.420 nan 0.000 0.268 22 P C -0.868 176.203 177.300 -0.381 0.000 1.204 22 P CA 0.132 62.929 63.100 -0.504 0.000 0.768 22 P CB 0.457 31.787 31.700 -0.618 0.000 0.842 23 I N 3.302 123.704 120.570 -0.281 0.000 2.436 23 I HA 0.305 4.476 4.170 0.000 0.000 0.289 23 I C 0.414 176.422 176.117 -0.182 0.000 1.010 23 I CA -0.661 60.477 61.300 -0.269 0.000 1.098 23 I CB 1.466 39.290 38.000 -0.294 0.000 1.266 23 I HN 0.450 nan 8.210 nan 0.000 0.434 24 N N 4.762 123.369 118.700 -0.156 0.000 3.100 24 N HA 0.454 5.194 4.740 0.000 0.000 0.344 24 N C 0.490 175.955 175.510 -0.076 0.000 1.413 24 N CA -0.526 52.462 53.050 -0.103 0.000 0.752 24 N CB 0.641 39.071 38.487 -0.096 0.000 1.519 24 N HN 0.393 nan 8.380 nan 0.000 0.620 25 A N -0.742 122.046 122.820 -0.053 0.000 2.168 25 A HA 0.173 4.493 4.320 0.000 0.000 0.215 25 A C 1.651 179.218 177.584 -0.028 0.000 1.152 25 A CA 0.599 52.614 52.037 -0.036 0.000 0.716 25 A CB -0.874 18.108 19.000 -0.030 0.000 0.794 25 A HN 0.535 nan 8.150 nan 0.000 0.465 26 L N -1.200 120.003 121.223 -0.033 0.000 2.585 26 L HA 0.068 4.408 4.340 0.000 0.000 0.226 26 L C 2.288 179.186 176.870 0.047 0.000 1.113 26 L CA 0.200 55.034 54.840 -0.009 0.000 0.876 26 L CB 0.150 42.180 42.059 -0.049 0.000 1.072 26 L HN 0.244 nan 8.230 nan 0.000 0.468 27 S N 0.312 116.014 115.700 0.003 0.000 2.338 27 S HA -0.125 4.345 4.470 0.000 0.000 0.218 27 S C 1.664 176.318 174.600 0.090 0.000 1.032 27 S CA 1.278 59.480 58.200 0.003 0.000 0.999 27 S CB -0.209 62.902 63.200 -0.147 0.000 0.905 27 S HN 0.458 nan 8.310 nan 0.000 0.439 28 N N 1.847 120.614 118.700 0.111 0.000 2.272 28 N HA -0.089 4.651 4.740 0.000 0.000 0.185 28 N C 1.857 177.407 175.510 0.068 0.000 1.014 28 N CA 1.328 54.459 53.050 0.135 0.000 0.870 28 N CB -0.566 37.983 38.487 0.103 0.000 0.975 28 N HN 0.578 nan 8.380 nan 0.000 0.433 29 S N -0.172 115.564 115.700 0.060 0.000 2.419 29 S HA -0.075 4.396 4.470 0.000 0.000 0.233 29 S C 1.803 176.445 174.600 0.070 0.000 1.016 29 S CA 0.549 58.767 58.200 0.029 0.000 0.974 29 S CB -0.173 63.059 63.200 0.053 0.000 0.786 29 S HN 0.254 nan 8.310 nan 0.000 0.492 30 L N -0.110 121.179 121.223 0.109 0.000 2.349 30 L HA 0.595 4.935 4.340 0.000 0.000 0.200 30 L C 0.157 177.096 176.870 0.116 0.000 1.064 30 L CA 0.825 55.727 54.840 0.104 0.000 0.821 30 L CB 0.118 42.016 42.059 -0.268 0.000 1.027 30 L HN 0.494 nan 8.230 nan 0.000 0.476 31 L N -0.632 120.646 121.223 0.091 0.000 2.516 31 L HA 0.421 4.762 4.340 0.000 0.000 0.267 31 L C 0.464 177.376 176.870 0.069 0.000 0.957 31 L CA -0.511 54.372 54.840 0.071 0.000 0.860 31 L CB 1.401 43.523 42.059 0.106 0.000 1.265 31 L HN -0.028 nan 8.230 nan 0.000 0.403 32 R N 1.476 121.894 120.500 -0.137 0.000 2.140 32 R HA 0.123 4.464 4.340 0.000 0.000 0.213 32 R C -0.069 175.973 176.300 -0.430 0.000 1.059 32 R CA 0.545 56.486 56.100 -0.266 0.000 1.000 32 R CB 0.002 30.172 30.300 -0.216 0.000 0.910 32 R HN 0.677 nan 8.270 nan 0.000 0.455 33 H N 0.471 119.402 119.070 -0.232 0.000 2.882 33 H HA 0.124 4.680 4.556 0.000 0.000 0.258 33 H C 0.421 175.706 175.328 -0.072 0.000 1.579 33 H CA -0.288 55.654 56.048 -0.178 0.000 1.340 33 H CB 0.081 29.812 29.762 -0.052 0.000 1.645 33 H HN 0.316 nan 8.280 nan 0.000 0.541 34 H N 0.799 119.963 119.070 0.157 0.000 2.495 34 H HA -0.136 4.421 4.556 0.000 0.000 0.287 34 H C 1.896 177.300 175.328 0.125 0.000 1.033 34 H CA 0.694 56.810 56.048 0.113 0.000 1.307 34 H CB 0.374 30.176 29.762 0.067 0.000 1.401 34 H HN 0.659 nan 8.280 nan 0.000 0.555 35 N N 1.366 120.178 118.700 0.186 0.000 2.309 35 N HA -0.145 4.595 4.740 0.000 0.000 0.182 35 N C 1.519 177.125 175.510 0.159 0.000 1.018 35 N CA 1.012 54.146 53.050 0.141 0.000 0.876 35 N CB -0.126 38.402 38.487 0.068 0.000 0.972 35 N HN 0.356 nan 8.380 nan 0.000 0.434 36 M N 0.959 120.664 119.600 0.175 0.000 2.086 36 M HA 0.021 4.502 4.480 0.000 0.000 0.261 36 M C 0.670 177.151 176.300 0.302 0.000 1.067 36 M CA 0.618 56.037 55.300 0.199 0.000 1.116 36 M CB -0.801 31.913 32.600 0.189 0.000 1.348 36 M HN -0.130 nan 8.290 nan 0.000 0.407 37 V N 2.049 122.144 119.914 0.302 0.000 2.488 37 V HA 0.098 4.218 4.120 0.000 0.000 0.277 37 V C -0.440 175.915 176.094 0.435 0.000 1.046 37 V CA -0.372 62.128 62.300 0.333 0.000 0.986 37 V CB -0.326 31.665 31.823 0.279 0.000 0.989 37 V HN 0.380 nan 8.190 nan 0.000 0.475 38 Y N 2.906 123.363 120.300 0.261 0.000 2.615 38 Y HA 0.912 5.462 4.550 0.000 0.000 0.341 38 Y C -0.435 175.580 175.900 0.191 0.000 1.089 38 Y CA -1.639 56.625 58.100 0.274 0.000 1.049 38 Y CB 1.578 40.158 38.460 0.200 0.000 1.296 38 Y HN 0.653 nan 8.280 nan 0.000 0.470 39 A N 1.268 124.169 122.820 0.136 0.000 2.365 39 A HA 0.679 4.999 4.320 0.000 0.000 0.318 39 A C -0.204 177.450 177.584 0.116 0.000 1.091 39 A CA -0.413 51.512 52.037 -0.187 0.000 0.763 39 A CB 0.595 19.276 19.000 -0.532 0.000 1.248 39 A HN 1.127 nan 8.150 nan 0.000 0.442 40 T N 0.177 114.784 114.554 0.088 0.000 2.918 40 T HA 0.572 4.922 4.350 0.000 0.000 0.302 40 T C 0.391 175.148 174.700 0.096 0.000 1.045 40 T CA 0.457 62.670 62.100 0.189 0.000 1.114 40 T CB 0.629 69.633 68.868 0.228 0.000 0.965 40 T HN 1.406 nan 8.240 nan 0.000 0.540 41 T N -1.889 112.727 114.554 0.103 0.000 2.812 41 T HA 0.476 4.826 4.350 0.000 0.000 0.294 41 T C 1.356 176.087 174.700 0.051 0.000 1.159 41 T CA -0.301 61.841 62.100 0.070 0.000 1.008 41 T CB 1.144 70.061 68.868 0.081 0.000 1.289 41 T HN 0.754 nan 8.240 nan 0.000 0.514 42 S N -0.102 115.619 115.700 0.035 0.000 2.493 42 S HA -0.158 4.313 4.470 0.000 0.000 0.243 42 S C 1.726 176.327 174.600 0.003 0.000 0.991 42 S CA 0.535 58.743 58.200 0.014 0.000 0.957 42 S CB -0.735 62.472 63.200 0.011 0.000 0.756 42 S HN 0.701 nan 8.310 nan 0.000 0.521 43 R N 1.491 122.003 120.500 0.020 0.000 2.120 43 R HA -0.045 4.295 4.340 0.000 0.000 0.234 43 R C 2.272 178.572 176.300 0.001 0.000 1.123 43 R CA 1.609 57.717 56.100 0.013 0.000 0.975 43 R CB -0.482 29.836 30.300 0.031 0.000 0.866 43 R HN 0.735 nan 8.270 nan 0.000 0.446 44 S N -0.664 115.042 115.700 0.009 0.000 2.540 44 S HA 0.254 4.724 4.470 0.000 0.000 0.218 44 S C 1.806 176.391 174.600 -0.026 0.000 0.977 44 S CA 0.149 58.349 58.200 0.000 0.000 0.918 44 S CB 0.885 64.102 63.200 0.029 0.000 0.806 44 S HN 0.270 nan 8.310 nan 0.000 0.496 45 A N 2.137 124.931 122.820 -0.045 0.000 1.986 45 A HA 0.079 4.400 4.320 0.000 0.000 0.220 45 A C 2.247 179.736 177.584 -0.159 0.000 1.171 45 A CA 1.748 53.730 52.037 -0.092 0.000 0.640 45 A CB -1.674 17.263 19.000 -0.105 0.000 0.811 45 A HN 0.655 nan 8.150 nan 0.000 0.451 46 G N -0.373 108.338 108.800 -0.149 0.000 2.418 46 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 46 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 46 G C 1.559 176.386 174.900 -0.122 0.000 1.158 46 G CA 0.965 45.961 45.100 -0.174 0.000 0.771 46 G HN 0.439 nan 8.290 nan 0.000 0.545 47 L N -0.292 120.890 121.223 -0.068 0.000 2.013 47 L HA -0.146 4.194 4.340 0.000 0.000 0.212 47 L C 3.011 179.870 176.870 -0.018 0.000 1.073 47 L CA 1.594 56.415 54.840 -0.031 0.000 0.753 47 L CB -0.243 41.807 42.059 -0.015 0.000 0.890 47 L HN 0.179 nan 8.230 nan 0.000 0.432 48 R N 0.083 120.565 120.500 -0.029 0.000 2.073 48 R HA -0.179 4.161 4.340 0.000 0.000 0.234 48 R C 2.238 178.529 176.300 -0.015 0.000 1.134 48 R CA 1.656 57.753 56.100 -0.005 0.000 0.952 48 R CB -0.488 29.805 30.300 -0.010 0.000 0.850 48 R HN 0.354 nan 8.270 nan 0.000 0.433 49 Q N 0.162 119.881 119.800 -0.135 0.000 2.096 49 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 49 Q C 2.027 178.053 176.000 0.043 0.000 0.993 49 Q CA 2.179 57.863 55.803 -0.197 0.000 0.862 49 Q CB -0.262 28.074 28.738 -0.671 0.000 0.915 49 Q HN 0.273 nan 8.270 nan 0.000 0.416 50 K N 1.034 121.443 120.400 0.015 0.000 2.020 50 K HA -0.231 4.089 4.320 0.000 0.000 0.212 50 K C 1.916 178.616 176.600 0.167 0.000 1.050 50 K CA 1.554 57.898 56.287 0.094 0.000 0.929 50 K CB -0.007 32.524 32.500 0.051 0.000 0.714 50 K HN 0.080 nan 8.250 nan 0.000 0.443 51 K N 0.295 120.784 120.400 0.148 0.000 2.025 51 K HA -0.106 4.214 4.320 0.000 0.000 0.207 51 K C 2.018 178.822 176.600 0.340 0.000 1.049 51 K CA 1.565 57.974 56.287 0.204 0.000 0.933 51 K CB -0.095 32.492 32.500 0.146 0.000 0.714 51 K HN 0.231 nan 8.250 nan 0.000 0.438 52 V N -1.108 118.983 119.914 0.294 0.000 3.217 52 V HA -0.014 4.107 4.120 0.000 0.000 0.264 52 V C 0.656 176.892 176.094 0.237 0.000 1.135 52 V CA 0.722 63.218 62.300 0.326 0.000 1.142 52 V CB -0.344 31.655 31.823 0.294 0.000 0.754 52 V HN 0.000 nan 8.190 nan 0.000 0.484 53 T N 4.385 119.132 114.554 0.322 0.000 2.762 53 T HA 0.658 5.008 4.350 0.000 0.000 0.303 53 T C -0.684 174.153 174.700 0.229 0.000 0.977 53 T CA -0.013 62.244 62.100 0.261 0.000 0.961 53 T CB -0.264 68.857 68.868 0.421 0.000 0.944 53 T HN 0.611 nan 8.240 nan 0.000 0.481 54 F N -0.151 119.885 119.950 0.143 0.000 2.711 54 F HA 0.704 5.231 4.527 0.000 0.000 0.313 54 F C -0.804 175.018 175.800 0.036 0.000 1.141 54 F CA -1.773 56.276 58.000 0.081 0.000 0.941 54 F CB 0.864 39.907 39.000 0.071 0.000 1.349 54 F HN 0.168 nan 8.300 nan 0.000 0.464 55 D N 0.786 121.358 120.400 0.288 0.000 2.304 55 D HA 0.463 5.103 4.640 0.000 0.000 0.250 55 D C -0.860 175.578 176.300 0.230 0.000 1.107 55 D CA 0.001 54.096 54.000 0.160 0.000 0.885 55 D CB 0.914 41.776 40.800 0.104 0.000 1.192 55 D HN 0.560 nan 8.370 nan 0.000 0.436 56 R N 2.136 122.713 120.500 0.129 0.000 2.664 56 R HA 0.728 5.069 4.340 0.000 0.000 0.286 56 R C -0.834 175.497 176.300 0.051 0.000 0.967 56 R CA -0.620 55.553 56.100 0.122 0.000 0.933 56 R CB 1.387 31.736 30.300 0.083 0.000 1.146 56 R HN 0.404 nan 8.270 nan 0.000 0.468 57 L N 1.289 122.535 121.223 0.038 0.000 2.422 57 L HA 0.538 4.878 4.340 0.000 0.000 0.264 57 L C -0.725 176.143 176.870 -0.003 0.000 0.984 57 L CA -0.779 54.066 54.840 0.008 0.000 0.819 57 L CB 2.487 44.548 42.059 0.005 0.000 1.330 57 L HN 0.421 nan 8.230 nan 0.000 0.410 58 Q N 1.256 121.044 119.800 -0.021 0.000 2.359 58 Q HA 0.599 4.939 4.340 0.000 0.000 0.274 58 Q C -1.568 174.406 176.000 -0.042 0.000 1.074 58 Q CA -0.604 55.179 55.803 -0.033 0.000 0.810 58 Q CB 3.558 32.256 28.738 -0.068 0.000 1.342 58 Q HN 0.372 nan 8.270 nan 0.000 0.427 59 V N 4.726 124.628 119.914 -0.021 0.000 2.320 59 V HA 0.312 4.432 4.120 0.000 0.000 0.268 59 V C -0.764 175.346 176.094 0.026 0.000 1.021 59 V CA -0.416 61.874 62.300 -0.016 0.000 0.813 59 V CB 0.805 32.610 31.823 -0.029 0.000 1.054 59 V HN 0.612 nan 8.190 nan 0.000 0.444 60 L N 4.936 126.115 121.223 -0.074 0.000 2.260 60 L HA 0.597 4.937 4.340 0.000 0.000 0.289 60 L C 0.124 176.990 176.870 -0.006 0.000 1.057 60 L CA -0.436 54.304 54.840 -0.167 0.000 0.811 60 L CB 0.991 42.776 42.059 -0.457 0.000 1.184 60 L HN 0.583 nan 8.230 nan 0.000 0.429 61 D N 0.491 120.960 120.400 0.115 0.000 2.627 61 D HA 0.153 4.794 4.640 0.000 0.000 0.259 61 D C 0.320 176.679 176.300 0.099 0.000 1.164 61 D CA -0.659 53.398 54.000 0.095 0.000 1.087 61 D CB 0.742 41.603 40.800 0.103 0.000 1.217 61 D HN 0.278 nan 8.370 nan 0.000 0.630 62 D N -1.321 119.076 120.400 -0.004 0.000 2.144 62 D HA -0.139 4.501 4.640 0.000 0.000 0.200 62 D C 1.775 178.072 176.300 -0.005 0.000 0.978 62 D CA 1.008 54.984 54.000 -0.040 0.000 0.833 62 D CB -0.107 40.621 40.800 -0.120 0.000 0.961 62 D HN 0.397 nan 8.370 nan 0.000 0.470 63 H N 0.086 119.218 119.070 0.104 0.000 2.319 63 H HA -0.191 4.366 4.556 0.000 0.000 0.297 63 H C 2.067 177.436 175.328 0.069 0.000 1.097 63 H CA 1.189 57.294 56.048 0.094 0.000 1.285 63 H CB -0.833 29.010 29.762 0.135 0.000 1.368 63 H HN 0.333 nan 8.280 nan 0.000 0.495 64 Y N 1.944 122.282 120.300 0.063 0.000 2.070 64 Y HA -0.256 4.294 4.550 0.000 0.000 0.280 64 Y C 2.767 178.618 175.900 -0.082 0.000 1.148 64 Y CA 1.852 59.871 58.100 -0.135 0.000 1.125 64 Y CB -0.154 38.124 38.460 -0.303 0.000 0.975 64 Y HN -0.027 nan 8.280 nan 0.000 0.492 65 R N 0.075 120.637 120.500 0.103 0.000 2.120 65 R HA -0.156 4.184 4.340 0.000 0.000 0.234 65 R C 1.729 177.999 176.300 -0.050 0.000 1.123 65 R CA 1.371 57.474 56.100 0.005 0.000 0.975 65 R CB -0.359 29.990 30.300 0.081 0.000 0.866 65 R HN 0.432 nan 8.270 nan 0.000 0.446 66 D N 0.171 120.562 120.400 -0.014 0.000 2.097 66 D HA -0.112 4.529 4.640 0.000 0.000 0.195 66 D C 1.966 178.246 176.300 -0.032 0.000 0.989 66 D CA 1.038 55.033 54.000 -0.007 0.000 0.827 66 D CB -0.157 40.664 40.800 0.034 0.000 0.966 66 D HN -0.016 nan 8.370 nan 0.000 0.456 67 V N 1.024 120.900 119.914 -0.064 0.000 2.358 67 V HA -0.192 3.928 4.120 0.000 0.000 0.246 67 V C 2.441 178.466 176.094 -0.114 0.000 1.047 67 V CA 0.906 63.157 62.300 -0.082 0.000 1.035 67 V CB -0.400 31.347 31.823 -0.126 0.000 0.658 67 V HN 0.139 nan 8.190 nan 0.000 0.452 68 L N 0.441 121.531 121.223 -0.223 0.000 2.042 68 L HA -0.193 4.147 4.340 0.000 0.000 0.210 68 L C 2.395 179.197 176.870 -0.113 0.000 1.076 68 L CA 2.116 56.822 54.840 -0.223 0.000 0.749 68 L CB -0.799 41.062 42.059 -0.330 0.000 0.893 68 L HN 0.247 nan 8.230 nan 0.000 0.432 69 K N -0.621 119.732 120.400 -0.079 0.000 2.057 69 K HA -0.195 4.125 4.320 0.000 0.000 0.206 69 K C 1.933 178.516 176.600 -0.029 0.000 1.050 69 K CA 1.659 57.919 56.287 -0.044 0.000 0.935 69 K CB -0.053 32.430 32.500 -0.028 0.000 0.715 69 K HN 0.482 nan 8.250 nan 0.000 0.439 70 E N 0.344 120.532 120.200 -0.019 0.000 2.038 70 E HA -0.228 4.122 4.350 0.000 0.000 0.195 70 E C 2.099 178.697 176.600 -0.004 0.000 1.000 70 E CA 1.884 58.284 56.400 -0.000 0.000 0.803 70 E CB -0.117 29.596 29.700 0.022 0.000 0.750 70 E HN 0.315 nan 8.360 nan 0.000 0.448 71 M N 0.599 120.194 119.600 -0.008 0.000 2.080 71 M HA -0.208 4.272 4.480 0.000 0.000 0.260 71 M C 2.209 178.483 176.300 -0.043 0.000 1.068 71 M CA 1.560 56.847 55.300 -0.022 0.000 1.109 71 M CB -0.200 32.387 32.600 -0.021 0.000 1.342 71 M HN -0.041 nan 8.290 nan 0.000 0.405 72 K N 0.210 120.582 120.400 -0.045 0.000 2.057 72 K HA -0.114 4.206 4.320 0.000 0.000 0.207 72 K C 2.136 178.721 176.600 -0.026 0.000 1.049 72 K CA 1.436 57.699 56.287 -0.039 0.000 0.931 72 K CB -0.297 32.178 32.500 -0.041 0.000 0.714 72 K HN 0.320 nan 8.250 nan 0.000 0.440 73 A N 1.830 124.637 122.820 -0.022 0.000 1.865 73 A HA -0.237 4.084 4.320 0.000 0.000 0.217 73 A C 1.973 179.547 177.584 -0.018 0.000 1.191 73 A CA 1.775 53.802 52.037 -0.016 0.000 0.623 73 A CB -0.406 18.588 19.000 -0.011 0.000 0.826 73 A HN 0.171 nan 8.150 nan 0.000 0.444 74 K N -0.368 120.018 120.400 -0.024 0.000 2.044 74 K HA -0.131 4.190 4.320 0.000 0.000 0.210 74 K C 2.237 178.815 176.600 -0.037 0.000 1.049 74 K CA 1.432 57.699 56.287 -0.034 0.000 0.927 74 K CB -0.398 32.074 32.500 -0.048 0.000 0.713 74 K HN 0.456 nan 8.250 nan 0.000 0.443 75 A N 0.992 123.790 122.820 -0.037 0.000 1.978 75 A HA -0.195 4.125 4.320 0.000 0.000 0.220 75 A C 2.031 179.609 177.584 -0.011 0.000 1.170 75 A CA 2.159 54.181 52.037 -0.026 0.000 0.636 75 A CB -0.758 18.231 19.000 -0.018 0.000 0.810 75 A HN 0.437 nan 8.150 nan 0.000 0.448 76 S N -0.482 115.212 115.700 -0.010 0.000 2.547 76 S HA -0.083 4.387 4.470 0.000 0.000 0.235 76 S C 1.484 176.081 174.600 -0.005 0.000 0.980 76 S CA 1.499 59.697 58.200 -0.004 0.000 0.941 76 S CB -1.001 62.197 63.200 -0.004 0.000 0.763 76 S HN 0.800 nan 8.310 nan 0.000 0.532 77 T N -1.188 113.359 114.554 -0.012 0.000 3.086 77 T HA 0.332 4.682 4.350 0.000 0.000 0.250 77 T C 0.316 175.007 174.700 -0.014 0.000 1.074 77 T CA -0.293 61.799 62.100 -0.013 0.000 0.988 77 T CB -0.236 68.622 68.868 -0.017 0.000 0.988 77 T HN 0.156 nan 8.240 nan 0.000 0.530 78 V N 2.336 122.241 119.914 -0.014 0.000 2.461 78 V HA 0.368 4.488 4.120 0.000 0.000 0.275 78 V C 0.190 176.282 176.094 -0.003 0.000 1.047 78 V CA -0.892 61.399 62.300 -0.015 0.000 0.955 78 V CB 1.178 32.988 31.823 -0.022 0.000 0.988 78 V HN 0.363 nan 8.190 nan 0.000 0.471 79 K N 3.936 124.334 120.400 -0.003 0.000 2.213 79 K HA 0.756 5.077 4.320 0.000 0.000 0.270 79 K C -0.489 176.114 176.600 0.005 0.000 1.002 79 K CA -0.337 55.954 56.287 0.005 0.000 0.868 79 K CB 1.452 33.956 32.500 0.006 0.000 1.093 79 K HN 0.818 nan 8.250 nan 0.000 0.454 80 A N 3.836 126.664 122.820 0.013 0.000 2.423 80 A HA 0.535 4.855 4.320 0.000 0.000 0.304 80 A C -1.251 176.350 177.584 0.029 0.000 1.104 80 A CA -0.911 51.135 52.037 0.015 0.000 0.757 80 A CB 1.143 20.147 19.000 0.007 0.000 1.313 80 A HN 0.842 nan 8.150 nan 0.000 0.423 81 K N 1.229 121.650 120.400 0.035 0.000 2.238 81 K HA 0.756 5.076 4.320 0.000 0.000 0.239 81 K C -1.217 175.413 176.600 0.050 0.000 0.987 81 K CA -0.686 55.624 56.287 0.039 0.000 0.857 81 K CB 1.219 33.737 32.500 0.030 0.000 1.154 81 K HN 0.538 nan 8.250 nan 0.000 0.439 82 L N 2.159 123.408 121.223 0.042 0.000 2.380 82 L HA 0.160 4.500 4.340 0.000 0.000 0.273 82 L C -0.176 176.683 176.870 -0.017 0.000 1.138 82 L CA -0.897 53.958 54.840 0.025 0.000 0.832 82 L CB 0.436 42.500 42.059 0.008 0.000 1.124 82 L HN 0.497 nan 8.230 nan 0.000 0.454 83 L N 2.306 123.506 121.223 -0.040 0.000 2.375 83 L HA 0.244 4.584 4.340 0.000 0.000 0.271 83 L C 0.555 177.321 176.870 -0.174 0.000 1.107 83 L CA 0.420 55.209 54.840 -0.085 0.000 0.806 83 L CB 1.614 43.622 42.059 -0.085 0.000 1.146 83 L HN 0.724 nan 8.230 nan 0.000 0.447 84 S N 1.289 116.891 115.700 -0.163 0.000 2.624 84 S HA 0.240 4.710 4.470 0.000 0.000 0.263 84 S C 1.311 175.766 174.600 -0.242 0.000 1.287 84 S CA -0.759 57.318 58.200 -0.204 0.000 0.990 84 S CB 0.882 64.000 63.200 -0.136 0.000 0.950 84 S HN 0.328 nan 8.310 nan 0.000 0.561 85 V N 1.503 121.245 119.914 -0.286 0.000 2.380 85 V HA -0.200 3.920 4.120 0.000 0.000 0.251 85 V C 2.551 178.526 176.094 -0.198 0.000 1.063 85 V CA 2.411 64.533 62.300 -0.297 0.000 1.055 85 V CB -1.462 30.124 31.823 -0.395 0.000 0.657 85 V HN 0.846 nan 8.190 nan 0.000 0.455 86 E N 0.427 120.536 120.200 -0.151 0.000 2.023 86 E HA -0.223 4.127 4.350 0.000 0.000 0.196 86 E C 2.205 178.732 176.600 -0.121 0.000 1.003 86 E CA 1.712 58.044 56.400 -0.114 0.000 0.809 86 E CB -0.364 29.285 29.700 -0.085 0.000 0.755 86 E HN 0.693 nan 8.360 nan 0.000 0.449 87 E N 0.385 120.508 120.200 -0.128 0.000 2.085 87 E HA -0.208 4.142 4.350 0.000 0.000 0.194 87 E C 2.056 178.543 176.600 -0.189 0.000 0.994 87 E CA 1.092 57.407 56.400 -0.142 0.000 0.801 87 E CB -0.227 29.394 29.700 -0.132 0.000 0.743 87 E HN 0.291 nan 8.360 nan 0.000 0.453 88 A N 0.718 123.422 122.820 -0.193 0.000 1.902 88 A HA -0.186 4.134 4.320 0.000 0.000 0.217 88 A C 2.385 179.863 177.584 -0.177 0.000 1.181 88 A CA 1.136 53.050 52.037 -0.205 0.000 0.623 88 A CB -0.842 18.051 19.000 -0.178 0.000 0.818 88 A HN 0.382 nan 8.150 nan 0.000 0.443 89 C N -0.178 119.034 119.300 -0.148 0.000 2.410 89 C HA -0.048 4.412 4.460 0.000 0.000 0.281 89 C C 2.425 177.345 174.990 -0.117 0.000 1.318 89 C CA 1.158 60.105 59.018 -0.117 0.000 1.776 89 C CB -0.759 26.919 27.740 -0.105 0.000 1.942 89 C HN 0.462 nan 8.230 nan 0.000 0.508 90 K N 0.637 120.963 120.400 -0.124 0.000 2.418 90 K HA 0.171 4.491 4.320 0.000 0.000 0.195 90 K C 1.292 177.828 176.600 -0.107 0.000 1.035 90 K CA 0.620 56.849 56.287 -0.097 0.000 1.003 90 K CB -0.192 32.260 32.500 -0.081 0.000 0.793 90 K HN 0.531 nan 8.250 nan 0.000 0.494 91 L N 0.913 122.023 121.223 -0.189 0.000 2.592 91 L HA 0.058 4.398 4.340 0.000 0.000 0.227 91 L C 0.287 177.038 176.870 -0.197 0.000 1.127 91 L CA 0.120 54.807 54.840 -0.255 0.000 0.884 91 L CB 0.030 41.817 42.059 -0.453 0.000 1.065 91 L HN -0.137 nan 8.230 nan 0.000 0.457 92 T N 1.689 116.145 114.554 -0.164 0.000 2.780 92 T HA 0.243 4.594 4.350 0.000 0.000 0.294 92 T C -2.351 172.167 174.700 -0.305 0.000 0.949 92 T CA -1.215 60.769 62.100 -0.193 0.000 1.074 92 T CB 1.158 69.936 68.868 -0.150 0.000 0.910 92 T HN -0.167 nan 8.240 nan 0.000 0.501 93 P HA 0.107 nan 4.420 nan 0.000 0.264 93 P C -1.875 174.991 177.300 -0.724 0.000 1.193 93 P CA -1.222 61.433 63.100 -0.742 0.000 0.763 93 P CB 0.209 31.385 31.700 -0.874 0.000 0.810 94 P HA -0.200 nan 4.420 nan 0.000 0.217 94 P C 0.692 177.858 177.300 -0.223 0.000 1.148 94 P CA 1.781 64.660 63.100 -0.368 0.000 0.834 94 P CB -0.423 31.113 31.700 -0.273 0.000 0.783 95 H N -4.479 114.465 119.070 -0.209 0.000 2.586 95 H HA 0.388 4.944 4.556 0.000 0.000 0.273 95 H C 0.699 175.954 175.328 -0.121 0.000 0.997 95 H CA -0.436 55.532 56.048 -0.134 0.000 1.177 95 H CB -0.508 29.185 29.762 -0.114 0.000 1.471 95 H HN -0.136 nan 8.280 nan 0.000 0.538 96 S N 1.129 116.567 115.700 -0.437 0.000 2.558 96 S HA 0.295 4.766 4.470 0.000 0.000 0.288 96 S C 0.828 175.338 174.600 -0.148 0.000 1.318 96 S CA -0.264 57.755 58.200 -0.300 0.000 1.056 96 S CB -0.125 62.898 63.200 -0.295 0.000 0.853 96 S HN 0.689 nan 8.310 nan 0.000 0.505 97 A N 5.511 128.260 122.820 -0.118 0.000 2.567 97 A HA 0.242 4.563 4.320 0.000 0.000 0.240 97 A C 0.801 178.366 177.584 -0.030 0.000 1.053 97 A CA -0.215 51.795 52.037 -0.045 0.000 0.755 97 A CB 0.007 19.007 19.000 -0.001 0.000 0.978 97 A HN 0.870 nan 8.150 nan 0.000 0.507 98 K N 2.283 122.654 120.400 -0.048 0.000 2.180 98 K HA 0.210 4.530 4.320 0.000 0.000 0.251 98 K C 0.217 176.714 176.600 -0.170 0.000 1.014 98 K CA 0.134 56.352 56.287 -0.115 0.000 0.913 98 K CB 0.478 32.912 32.500 -0.110 0.000 1.008 98 K HN 0.492 nan 8.250 nan 0.000 0.490 99 S N 0.334 115.808 115.700 -0.377 0.000 2.592 99 S HA 0.111 4.581 4.470 0.000 0.000 0.271 99 S C 0.637 175.000 174.600 -0.394 0.000 1.326 99 S CA -0.456 57.479 58.200 -0.442 0.000 1.024 99 S CB 0.499 63.087 63.200 -1.020 0.000 0.921 99 S HN 0.586 nan 8.310 nan 0.000 0.527 100 K N 2.166 122.301 120.400 -0.442 0.000 2.555 100 K HA 0.048 4.368 4.320 0.000 0.000 0.193 100 K C -0.375 175.688 176.600 -0.895 0.000 1.032 100 K CA 0.805 56.682 56.287 -0.682 0.000 1.004 100 K CB -0.084 31.901 32.500 -0.859 0.000 0.804 100 K HN 0.579 nan 8.250 nan 0.000 0.496 101 F N -0.045 119.736 119.950 -0.282 0.000 2.791 101 F HA 0.277 4.804 4.527 0.000 0.000 0.308 101 F C 0.797 176.537 175.800 -0.101 0.000 1.138 101 F CA -0.647 57.206 58.000 -0.244 0.000 1.294 101 F CB 1.071 39.763 39.000 -0.514 0.000 0.975 101 F HN -0.004 nan 8.300 nan 0.000 0.512 102 G N 1.060 109.835 108.800 -0.042 0.000 2.248 102 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 102 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 102 G C -0.560 174.448 174.900 0.179 0.000 1.085 102 G CA 0.104 45.233 45.100 0.049 0.000 0.845 102 G HN 0.660 nan 8.290 nan 0.000 0.494 103 Y N -3.187 117.105 120.300 -0.013 0.000 2.702 103 Y HA 0.699 5.250 4.550 0.000 0.000 0.336 103 Y C 0.280 176.178 175.900 -0.003 0.000 1.203 103 Y CA -0.910 57.188 58.100 -0.003 0.000 1.072 103 Y CB 0.312 38.778 38.460 0.009 0.000 1.327 103 Y HN 0.836 nan 8.280 nan 0.000 0.456 104 G N -0.016 108.856 108.800 0.120 0.000 3.108 104 G HA2 0.567 4.528 3.960 0.000 0.000 0.268 104 G HA3 0.567 4.528 3.960 0.000 0.000 0.268 104 G C 0.283 175.239 174.900 0.093 0.000 1.361 104 G CA -0.762 44.350 45.100 0.020 0.000 1.047 104 G HN 1.282 nan 8.290 nan 0.000 0.540 105 A N -0.424 122.398 122.820 0.003 0.000 1.940 105 A HA -0.020 4.300 4.320 0.000 0.000 0.219 105 A C 2.134 179.697 177.584 -0.034 0.000 1.176 105 A CA 1.983 54.000 52.037 -0.033 0.000 0.631 105 A CB -0.380 18.544 19.000 -0.126 0.000 0.814 105 A HN 0.562 nan 8.150 nan 0.000 0.446 106 K N -0.326 120.057 120.400 -0.028 0.000 2.217 106 K HA -0.063 4.257 4.320 0.000 0.000 0.202 106 K C 1.212 177.810 176.600 -0.003 0.000 1.051 106 K CA 1.068 57.336 56.287 -0.032 0.000 0.952 106 K CB -0.063 32.419 32.500 -0.031 0.000 0.736 106 K HN 0.478 nan 8.250 nan 0.000 0.453 107 D N 0.438 120.862 120.400 0.040 0.000 2.144 107 D HA -0.124 4.516 4.640 0.000 0.000 0.200 107 D C 1.874 178.180 176.300 0.010 0.000 0.978 107 D CA 1.032 55.058 54.000 0.044 0.000 0.833 107 D CB 0.038 40.907 40.800 0.115 0.000 0.961 107 D HN -0.048 nan 8.370 nan 0.000 0.470 108 V N 1.255 121.197 119.914 0.046 0.000 2.515 108 V HA -0.182 3.938 4.120 0.000 0.000 0.250 108 V C 2.495 178.565 176.094 -0.040 0.000 1.058 108 V CA 1.372 63.674 62.300 0.004 0.000 1.064 108 V CB -0.257 31.607 31.823 0.069 0.000 0.675 108 V HN 0.113 nan 8.190 nan 0.000 0.461 109 R N 1.024 121.497 120.500 -0.045 0.000 2.062 109 R HA -0.036 4.305 4.340 0.000 0.000 0.229 109 R C 1.691 177.962 176.300 -0.049 0.000 1.128 109 R CA 1.544 57.606 56.100 -0.063 0.000 0.960 109 R CB -0.369 29.880 30.300 -0.085 0.000 0.855 109 R HN 0.741 nan 8.270 nan 0.000 0.432 110 N N 1.532 120.208 118.700 -0.039 0.000 2.313 110 N HA 0.002 4.742 4.740 0.000 0.000 0.207 110 N C -0.084 175.404 175.510 -0.036 0.000 1.141 110 N CA 0.074 53.105 53.050 -0.033 0.000 0.830 110 N CB 0.279 38.752 38.487 -0.024 0.000 1.008 110 N HN 0.109 nan 8.380 nan 0.000 0.481 111 L N 0.809 122.003 121.223 -0.048 0.000 3.717 111 L HA -0.237 4.104 4.340 0.000 0.000 0.411 111 L C 0.377 177.213 176.870 -0.057 0.000 1.233 111 L CA 0.293 55.098 54.840 -0.058 0.000 0.917 111 L CB -2.457 39.570 42.059 -0.053 0.000 1.902 111 L HN 0.427 nan 8.230 nan 0.000 0.894 112 S N -1.088 114.578 115.700 -0.056 0.000 2.563 112 S HA 0.195 4.665 4.470 0.000 0.000 0.284 112 S C 1.544 176.099 174.600 -0.075 0.000 1.331 112 S CA -0.009 58.159 58.200 -0.053 0.000 1.047 112 S CB 1.593 64.770 63.200 -0.038 0.000 0.859 112 S HN 0.525 nan 8.310 nan 0.000 0.514 113 S N 2.675 118.344 115.700 -0.052 0.000 2.400 113 S HA -0.204 4.266 4.470 0.000 0.000 0.232 113 S C 1.673 176.233 174.600 -0.066 0.000 1.025 113 S CA 1.175 59.347 58.200 -0.046 0.000 0.993 113 S CB -0.570 62.615 63.200 -0.026 0.000 0.808 113 S HN 0.847 nan 8.310 nan 0.000 0.478 114 K N 1.480 121.833 120.400 -0.079 0.000 2.057 114 K HA 0.019 4.339 4.320 0.000 0.000 0.207 114 K C 2.340 178.764 176.600 -0.293 0.000 1.049 114 K CA 1.144 57.371 56.287 -0.101 0.000 0.931 114 K CB -0.538 31.939 32.500 -0.037 0.000 0.714 114 K HN 0.473 nan 8.250 nan 0.000 0.440 115 A N 0.301 122.860 122.820 -0.436 0.000 1.854 115 A HA -0.073 4.247 4.320 0.000 0.000 0.214 115 A C 2.202 179.521 177.584 -0.443 0.000 1.192 115 A CA 1.338 52.874 52.037 -0.834 0.000 0.611 115 A CB -0.576 18.108 19.000 -0.526 0.000 0.832 115 A HN 0.140 nan 8.150 nan 0.000 0.442 116 V N 0.991 120.770 119.914 -0.225 0.000 2.407 116 V HA -0.294 3.827 4.120 0.000 0.000 0.248 116 V C 2.168 178.250 176.094 -0.020 0.000 1.055 116 V CA 2.256 64.479 62.300 -0.128 0.000 1.049 116 V CB -1.209 30.584 31.823 -0.050 0.000 0.662 116 V HN 0.622 nan 8.190 nan 0.000 0.455 117 N N -0.969 117.733 118.700 0.003 0.000 2.084 117 N HA -0.219 4.521 4.740 0.000 0.000 0.190 117 N C 1.997 177.545 175.510 0.063 0.000 1.030 117 N CA 1.249 54.340 53.050 0.069 0.000 0.849 117 N CB -0.273 38.230 38.487 0.028 0.000 1.012 117 N HN 0.603 nan 8.380 nan 0.000 0.423 118 H N 1.471 120.489 119.070 -0.087 0.000 2.321 118 H HA -0.077 4.480 4.556 0.000 0.000 0.300 118 H C 2.111 177.418 175.328 -0.036 0.000 1.087 118 H CA 1.355 57.367 56.048 -0.060 0.000 1.319 118 H CB -0.061 29.691 29.762 -0.017 0.000 1.379 118 H HN 0.180 nan 8.280 nan 0.000 0.501 119 I N 0.567 121.037 120.570 -0.167 0.000 2.264 119 I HA -0.317 3.854 4.170 0.000 0.000 0.248 119 I C 2.626 178.632 176.117 -0.185 0.000 1.111 119 I CA 1.133 62.311 61.300 -0.205 0.000 1.382 119 I CB -0.425 37.462 38.000 -0.187 0.000 1.060 119 I HN 0.380 nan 8.210 nan 0.000 0.418 120 H N 0.228 119.248 119.070 -0.084 0.000 2.357 120 H HA -0.122 4.434 4.556 0.000 0.000 0.301 120 H C 2.639 177.968 175.328 0.003 0.000 1.082 120 H CA 1.905 57.940 56.048 -0.022 0.000 1.342 120 H CB -0.342 29.395 29.762 -0.041 0.000 1.389 120 H HN 0.412 nan 8.280 nan 0.000 0.511 121 S N 0.559 116.282 115.700 0.038 0.000 2.370 121 S HA -0.120 4.350 4.470 0.000 0.000 0.226 121 S C 2.377 176.918 174.600 -0.098 0.000 1.033 121 S CA 1.552 59.726 58.200 -0.042 0.000 1.011 121 S CB -0.963 62.184 63.200 -0.089 0.000 0.852 121 S HN 0.115 nan 8.310 nan 0.000 0.457 122 V N 0.822 120.613 119.914 -0.204 0.000 2.295 122 V HA -0.143 3.977 4.120 0.000 0.000 0.246 122 V C 2.278 178.365 176.094 -0.012 0.000 1.049 122 V CA 1.862 64.063 62.300 -0.166 0.000 1.024 122 V CB -1.250 30.441 31.823 -0.219 0.000 0.648 122 V HN 0.707 nan 8.190 nan 0.000 0.447 123 W N 1.639 122.865 121.300 -0.124 0.000 2.354 123 W HA -0.245 4.415 4.660 0.000 0.000 0.315 123 W C 2.598 179.088 176.519 -0.047 0.000 1.206 123 W CA 2.425 59.726 57.345 -0.073 0.000 1.290 123 W CB -0.253 29.173 29.460 -0.057 0.000 1.152 123 W HN 0.250 nan 8.180 nan 0.000 0.489 124 K N 0.639 121.121 120.400 0.136 0.000 2.074 124 K HA -0.307 4.014 4.320 0.000 0.000 0.209 124 K C 1.733 178.285 176.600 -0.081 0.000 1.048 124 K CA 2.462 58.762 56.287 0.022 0.000 0.926 124 K CB -0.709 31.832 32.500 0.068 0.000 0.713 124 K HN 0.046 nan 8.250 nan 0.000 0.444 125 D N 0.202 120.555 120.400 -0.078 0.000 2.117 125 D HA -0.148 4.492 4.640 0.000 0.000 0.197 125 D C 2.034 178.249 176.300 -0.141 0.000 0.987 125 D CA 1.083 55.026 54.000 -0.096 0.000 0.829 125 D CB 0.038 40.785 40.800 -0.088 0.000 0.961 125 D HN 0.245 nan 8.370 nan 0.000 0.460 126 L N -0.152 120.949 121.223 -0.204 0.000 2.046 126 L HA -0.140 4.200 4.340 0.000 0.000 0.208 126 L C 2.431 179.117 176.870 -0.306 0.000 1.077 126 L CA 0.687 55.364 54.840 -0.271 0.000 0.747 126 L CB -0.326 41.510 42.059 -0.373 0.000 0.896 126 L HN 0.221 nan 8.230 nan 0.000 0.432 127 L N -0.882 120.120 121.223 -0.368 0.000 2.156 127 L HA -0.158 4.182 4.340 0.000 0.000 0.208 127 L C 2.157 178.925 176.870 -0.170 0.000 1.095 127 L CA 1.153 55.812 54.840 -0.301 0.000 0.770 127 L CB -0.295 41.580 42.059 -0.307 0.000 0.914 127 L HN 0.286 nan 8.230 nan 0.000 0.439 128 E N -1.324 118.794 120.200 -0.137 0.000 2.364 128 E HA -0.017 4.333 4.350 0.000 0.000 0.196 128 E C 0.095 176.649 176.600 -0.076 0.000 0.990 128 E CA 0.020 56.368 56.400 -0.088 0.000 0.886 128 E CB 0.495 30.156 29.700 -0.066 0.000 0.866 128 E HN 0.174 nan 8.360 nan 0.000 0.493 129 D N 0.386 120.733 120.400 -0.089 0.000 2.492 129 D HA 0.070 4.711 4.640 0.000 0.000 0.248 129 D C 0.084 176.333 176.300 -0.084 0.000 1.101 129 D CA -0.305 53.652 54.000 -0.072 0.000 0.840 129 D CB 1.567 42.331 40.800 -0.061 0.000 1.209 129 D HN -0.062 nan 8.370 nan 0.000 0.524 130 T N 0.083 114.596 114.554 -0.069 0.000 3.084 130 T HA 0.158 4.508 4.350 0.000 0.000 0.270 130 T C 1.362 176.032 174.700 -0.049 0.000 1.008 130 T CA 0.408 62.466 62.100 -0.069 0.000 0.900 130 T CB -0.063 68.767 68.868 -0.063 0.000 1.084 130 T HN 0.223 nan 8.240 nan 0.000 0.538 131 V N -1.885 118.006 119.914 -0.038 0.000 3.151 131 V HA 0.325 4.445 4.120 0.000 0.000 0.241 131 V C 0.773 176.860 176.094 -0.012 0.000 1.173 131 V CA 0.038 62.324 62.300 -0.022 0.000 1.154 131 V CB -0.679 31.134 31.823 -0.017 0.000 0.898 131 V HN 0.281 nan 8.190 nan 0.000 0.473 132 T N 4.265 118.809 114.554 -0.016 0.000 2.751 132 T HA 0.334 4.684 4.350 0.000 0.000 0.290 132 T C -2.425 172.275 174.700 -0.000 0.000 0.919 132 T CA -0.486 61.612 62.100 -0.002 0.000 1.136 132 T CB 0.533 69.398 68.868 -0.005 0.000 0.875 132 T HN 0.339 nan 8.240 nan 0.000 0.532 133 P HA 0.059 nan 4.420 nan 0.000 0.264 133 P C -0.291 177.011 177.300 0.004 0.000 1.179 133 P CA 0.171 63.285 63.100 0.023 0.000 0.763 133 P CB 0.369 32.119 31.700 0.084 0.000 0.806 134 I N 2.016 122.573 120.570 -0.021 0.000 2.359 134 I HA 0.187 4.357 4.170 0.000 0.000 0.294 134 I C 0.746 176.853 176.117 -0.018 0.000 0.987 134 I CA -0.671 60.621 61.300 -0.013 0.000 1.225 134 I CB 1.226 39.210 38.000 -0.027 0.000 1.366 134 I HN 0.301 nan 8.210 nan 0.000 0.466 135 D N 4.428 124.831 120.400 0.005 0.000 2.443 135 D HA 0.155 4.795 4.640 0.000 0.000 0.239 135 D C -0.337 175.932 176.300 -0.053 0.000 1.136 135 D CA 0.372 54.362 54.000 -0.017 0.000 0.879 135 D CB 0.814 41.617 40.800 0.005 0.000 1.195 135 D HN 0.610 nan 8.370 nan 0.000 0.443 136 T N -0.292 114.207 114.554 -0.091 0.000 2.907 136 T HA 0.569 4.919 4.350 0.000 0.000 0.292 136 T C -0.289 174.274 174.700 -0.227 0.000 1.043 136 T CA -1.022 60.984 62.100 -0.156 0.000 1.003 136 T CB 1.565 70.375 68.868 -0.097 0.000 1.084 136 T HN 0.222 nan 8.240 nan 0.000 0.483 137 T N 2.656 116.928 114.554 -0.469 0.000 2.806 137 T HA 0.521 4.871 4.350 0.000 0.000 0.290 137 T C -0.083 174.439 174.700 -0.297 0.000 0.966 137 T CA -0.576 61.243 62.100 -0.467 0.000 1.060 137 T CB 0.557 68.951 68.868 -0.789 0.000 0.927 137 T HN 0.715 nan 8.240 nan 0.000 0.485 138 I N 4.048 124.575 120.570 -0.071 0.000 2.392 138 I HA 0.529 4.699 4.170 0.000 0.000 0.295 138 I C -0.838 175.332 176.117 0.089 0.000 0.985 138 I CA -0.745 60.591 61.300 0.061 0.000 1.221 138 I CB 0.665 38.730 38.000 0.110 0.000 1.366 138 I HN 0.413 nan 8.210 nan 0.000 0.467 139 M N 6.161 125.855 119.600 0.155 0.000 2.593 139 M HA 0.493 4.973 4.480 0.000 0.000 0.290 139 M C -0.752 175.604 176.300 0.094 0.000 1.244 139 M CA -0.643 54.739 55.300 0.136 0.000 0.857 139 M CB 1.803 34.533 32.600 0.216 0.000 1.738 139 M HN 0.594 nan 8.290 nan 0.000 0.461 140 A N 1.848 124.703 122.820 0.059 0.000 2.276 140 A HA 0.534 4.854 4.320 0.000 0.000 0.300 140 A C -0.208 177.404 177.584 0.047 0.000 1.235 140 A CA -0.517 51.547 52.037 0.045 0.000 0.867 140 A CB 0.140 19.155 19.000 0.024 0.000 1.137 140 A HN 0.749 nan 8.150 nan 0.000 0.527 141 K N 2.016 122.446 120.400 0.049 0.000 2.382 141 K HA 0.074 4.394 4.320 0.000 0.000 0.275 141 K C -0.515 176.085 176.600 0.001 0.000 1.009 141 K CA 0.398 56.699 56.287 0.024 0.000 0.970 141 K CB 0.368 32.887 32.500 0.032 0.000 0.934 141 K HN 0.772 nan 8.250 nan 0.000 0.479 142 N N 2.789 121.461 118.700 -0.047 0.000 2.462 142 N HA 0.107 4.847 4.740 0.000 0.000 0.242 142 N C -1.167 174.206 175.510 -0.229 0.000 1.010 142 N CA -0.360 52.626 53.050 -0.107 0.000 0.939 142 N CB 0.980 39.407 38.487 -0.101 0.000 1.127 142 N HN 0.402 nan 8.380 nan 0.000 0.509 143 E N 1.066 121.103 120.200 -0.272 0.000 2.317 143 E HA 0.396 4.747 4.350 0.000 0.000 0.270 143 E C -1.012 175.093 176.600 -0.825 0.000 0.885 143 E CA -0.941 55.157 56.400 -0.502 0.000 0.760 143 E CB 2.693 32.166 29.700 -0.378 0.000 1.227 143 E HN 0.114 nan 8.360 nan 0.000 0.434 144 V N 3.712 123.008 119.914 -1.031 0.000 2.370 144 V HA 0.432 4.552 4.120 0.000 0.000 0.279 144 V C -0.816 174.645 176.094 -1.055 0.000 1.029 144 V CA -0.222 61.512 62.300 -0.943 0.000 0.870 144 V CB -0.109 31.282 31.823 -0.719 0.000 0.984 144 V HN 0.499 nan 8.190 nan 0.000 0.451 145 F N 2.823 122.428 119.950 -0.575 0.000 2.691 145 F HA 0.673 5.200 4.527 0.000 0.000 0.334 145 F C 0.240 175.895 175.800 -0.243 0.000 1.107 145 F CA -0.834 56.926 58.000 -0.401 0.000 0.991 145 F CB 1.196 39.972 39.000 -0.374 0.000 1.400 145 F HN 0.509 nan 8.300 nan 0.000 0.503 146 C N 2.116 121.565 119.300 0.248 0.000 2.391 146 C HA 0.802 5.263 4.460 0.000 0.000 0.339 146 C C 0.027 175.277 174.990 0.432 0.000 1.205 146 C CA -0.776 58.428 59.018 0.311 0.000 1.937 146 C CB 0.311 28.161 27.740 0.183 0.000 2.341 146 C HN 0.760 nan 8.230 nan 0.000 0.516 147 V N 4.550 124.688 119.914 0.374 0.000 2.694 147 V HA 0.252 4.372 4.120 0.000 0.000 0.306 147 V C -0.135 176.028 176.094 0.115 0.000 1.054 147 V CA 0.379 62.791 62.300 0.187 0.000 1.161 147 V CB -0.040 31.822 31.823 0.064 0.000 0.916 147 V HN 1.042 nan 8.190 nan 0.000 0.490 155 K N 4.007 124.398 120.400 -0.015 0.000 2.448 155 K HA 0.114 4.434 4.320 0.000 0.000 0.278 155 K C -1.938 174.701 176.600 0.064 0.000 1.009 155 K CA -0.951 55.323 56.287 -0.021 0.000 0.995 155 K CB 0.252 32.639 32.500 -0.188 0.000 0.917 155 K HN 0.237 nan 8.250 nan 0.000 0.481 156 P HA 0.016 nan 4.420 nan 0.000 0.274 156 P C -0.851 176.504 177.300 0.093 0.000 1.246 156 P CA -0.477 62.658 63.100 0.058 0.000 0.795 156 P CB 0.586 32.301 31.700 0.026 0.000 1.006 157 A N 2.351 125.227 122.820 0.093 0.000 2.498 157 A HA 0.120 4.440 4.320 0.000 0.000 0.239 157 A C 0.723 178.357 177.584 0.084 0.000 1.068 157 A CA -0.123 51.975 52.037 0.102 0.000 0.766 157 A CB -0.286 18.756 19.000 0.071 0.000 1.003 157 A HN 0.410 nan 8.150 nan 0.000 0.497 158 R N 0.826 121.391 120.500 0.108 0.000 2.615 158 R HA 0.434 4.774 4.340 0.000 0.000 0.270 158 R C -0.657 175.695 176.300 0.087 0.000 1.081 158 R CA -0.264 55.898 56.100 0.103 0.000 1.154 158 R CB 0.437 30.814 30.300 0.127 0.000 1.063 158 R HN 0.670 nan 8.270 nan 0.000 0.519 159 L N 2.148 123.427 121.223 0.094 0.000 2.334 159 L HA 0.552 4.893 4.340 0.000 0.000 0.275 159 L C -0.294 176.658 176.870 0.138 0.000 1.036 159 L CA -0.924 53.973 54.840 0.095 0.000 0.807 159 L CB 1.282 43.382 42.059 0.068 0.000 1.231 159 L HN 0.446 nan 8.230 nan 0.000 0.438 160 I N 2.027 122.694 120.570 0.162 0.000 2.499 160 I HA 0.479 4.649 4.170 0.000 0.000 0.288 160 I C -1.095 175.210 176.117 0.313 0.000 1.048 160 I CA -0.293 61.137 61.300 0.215 0.000 1.062 160 I CB 1.971 40.071 38.000 0.167 0.000 1.238 160 I HN 0.184 nan 8.210 nan 0.000 0.426 161 V N 8.797 128.898 119.914 0.312 0.000 2.444 161 V HA 0.604 4.724 4.120 0.000 0.000 0.294 161 V C -0.869 175.425 176.094 0.334 0.000 1.022 161 V CA -0.481 61.978 62.300 0.264 0.000 0.850 161 V CB 1.133 33.076 31.823 0.201 0.000 0.992 161 V HN 0.573 nan 8.190 nan 0.000 0.426 162 F N 5.201 125.195 119.950 0.074 0.000 2.608 162 F HA 0.939 5.466 4.527 0.000 0.000 0.309 162 F C -3.114 172.725 175.800 0.064 0.000 1.103 162 F CA -2.781 55.262 58.000 0.071 0.000 0.954 162 F CB 1.764 40.799 39.000 0.057 0.000 1.267 162 F HN 0.291 nan 8.300 nan 0.000 0.444 163 P HA 0.193 nan 4.420 nan 0.000 0.278 163 P C -1.006 176.374 177.300 0.133 0.000 1.266 163 P CA -0.170 62.972 63.100 0.070 0.000 0.807 163 P CB 1.324 33.090 31.700 0.110 0.000 1.094 164 D N -0.323 120.142 120.400 0.109 0.000 2.419 164 D HA -0.087 4.553 4.640 0.000 0.000 0.236 164 D C 1.423 177.841 176.300 0.197 0.000 1.165 164 D CA -0.269 53.825 54.000 0.156 0.000 0.882 164 D CB 0.294 41.241 40.800 0.245 0.000 1.201 164 D HN 0.092 nan 8.370 nan 0.000 0.443 165 L N 3.641 124.961 121.223 0.162 0.000 2.034 165 L HA -0.119 4.221 4.340 0.000 0.000 0.217 165 L C 2.111 179.114 176.870 0.221 0.000 1.077 165 L CA 2.738 57.666 54.840 0.147 0.000 0.769 165 L CB -1.226 40.859 42.059 0.042 0.000 0.890 165 L HN 0.716 nan 8.230 nan 0.000 0.435 166 G N -1.589 107.414 108.800 0.340 0.000 2.440 166 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 166 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 166 G C 1.548 176.543 174.900 0.158 0.000 1.154 166 G CA 1.098 46.391 45.100 0.321 0.000 0.767 166 G HN 0.379 nan 8.290 nan 0.000 0.552 167 V N 0.730 120.739 119.914 0.158 0.000 2.490 167 V HA -0.183 3.937 4.120 0.000 0.000 0.250 167 V C 2.899 179.069 176.094 0.127 0.000 1.061 167 V CA 1.930 64.299 62.300 0.116 0.000 1.064 167 V CB -0.476 31.410 31.823 0.105 0.000 0.670 167 V HN 0.342 nan 8.190 nan 0.000 0.461 168 R N -0.266 120.316 120.500 0.137 0.000 2.062 168 R HA -0.067 4.273 4.340 0.000 0.000 0.229 168 R C 2.306 178.658 176.300 0.086 0.000 1.128 168 R CA 1.292 57.465 56.100 0.121 0.000 0.960 168 R CB -0.632 29.735 30.300 0.113 0.000 0.855 168 R HN 0.427 nan 8.270 nan 0.000 0.432 169 V N 0.946 120.901 119.914 0.067 0.000 2.324 169 V HA -0.349 3.771 4.120 0.000 0.000 0.250 169 V C 2.545 178.657 176.094 0.031 0.000 1.060 169 V CA 1.741 64.050 62.300 0.015 0.000 1.042 169 V CB -0.608 31.212 31.823 -0.005 0.000 0.650 169 V HN 0.450 nan 8.190 nan 0.000 0.450 170 C N -0.349 119.009 119.300 0.098 0.000 2.429 170 C HA -0.137 4.324 4.460 0.000 0.000 0.277 170 C C 2.682 177.827 174.990 0.259 0.000 1.262 170 C CA 0.865 60.018 59.018 0.225 0.000 1.733 170 C CB -1.021 26.897 27.740 0.297 0.000 2.010 170 C HN 0.621 nan 8.230 nan 0.000 0.483 171 E N 0.962 121.274 120.200 0.186 0.000 2.070 171 E HA -0.253 4.097 4.350 0.000 0.000 0.197 171 E C 2.148 178.857 176.600 0.181 0.000 1.004 171 E CA 1.391 57.909 56.400 0.198 0.000 0.805 171 E CB -0.196 29.629 29.700 0.207 0.000 0.744 171 E HN 0.658 nan 8.360 nan 0.000 0.451 172 K N 0.296 120.772 120.400 0.127 0.000 2.063 172 K HA -0.156 4.165 4.320 0.000 0.000 0.208 172 K C 2.240 178.893 176.600 0.087 0.000 1.048 172 K CA 1.647 57.996 56.287 0.103 0.000 0.928 172 K CB -0.203 32.279 32.500 -0.031 0.000 0.713 172 K HN 0.143 nan 8.250 nan 0.000 0.442 173 M N 0.586 120.203 119.600 0.029 0.000 2.067 173 M HA -0.165 4.315 4.480 0.000 0.000 0.260 173 M C 2.557 178.921 176.300 0.107 0.000 1.069 173 M CA 1.828 57.095 55.300 -0.055 0.000 1.117 173 M CB -0.515 31.876 32.600 -0.349 0.000 1.334 173 M HN 0.231 nan 8.290 nan 0.000 0.407 174 A N -0.276 122.720 122.820 0.294 0.000 1.930 174 A HA -0.027 4.293 4.320 0.000 0.000 0.217 174 A C 1.964 179.643 177.584 0.158 0.000 1.175 174 A CA 1.496 53.719 52.037 0.310 0.000 0.627 174 A CB -0.329 18.852 19.000 0.301 0.000 0.815 174 A HN 0.511 nan 8.150 nan 0.000 0.443 175 L N -3.860 117.443 121.223 0.134 0.000 3.076 175 L HA 0.178 4.518 4.340 0.000 0.000 0.271 175 L C 1.891 178.788 176.870 0.045 0.000 1.152 175 L CA 0.120 54.983 54.840 0.039 0.000 0.996 175 L CB 0.002 42.063 42.059 0.003 0.000 1.453 175 L HN 0.450 nan 8.230 nan 0.000 0.571 176 Y N 1.619 121.928 120.300 0.015 0.000 2.081 176 Y HA -0.384 4.166 4.550 0.000 0.000 0.280 176 Y C 2.202 178.128 175.900 0.044 0.000 1.163 176 Y CA 2.478 60.598 58.100 0.035 0.000 1.135 176 Y CB -0.025 38.436 38.460 0.002 0.000 0.970 176 Y HN 0.262 nan 8.280 nan 0.000 0.498 177 D N -0.646 119.814 120.400 0.099 0.000 2.123 177 D HA -0.181 4.459 4.640 0.000 0.000 0.196 177 D C 2.158 178.408 176.300 -0.082 0.000 0.992 177 D CA 1.584 55.588 54.000 0.007 0.000 0.833 177 D CB -0.260 40.591 40.800 0.085 0.000 0.954 177 D HN 0.281 nan 8.370 nan 0.000 0.455 178 V N 0.439 120.303 119.914 -0.083 0.000 2.237 178 V HA -0.241 3.879 4.120 0.000 0.000 0.245 178 V C 2.702 178.685 176.094 -0.184 0.000 1.046 178 V CA 1.893 64.114 62.300 -0.132 0.000 1.007 178 V CB -0.820 30.889 31.823 -0.190 0.000 0.638 178 V HN 0.371 nan 8.190 nan 0.000 0.445 179 V N -2.074 117.709 119.914 -0.218 0.000 3.078 179 V HA -0.122 3.998 4.120 0.000 0.000 0.265 179 V C 2.014 177.973 176.094 -0.226 0.000 1.122 179 V CA 2.184 64.357 62.300 -0.211 0.000 1.141 179 V CB -0.452 31.273 31.823 -0.164 0.000 0.735 179 V HN 0.469 nan 8.190 nan 0.000 0.498 180 S N 1.011 116.567 115.700 -0.239 0.000 2.439 180 S HA -0.025 4.445 4.470 0.000 0.000 0.224 180 S C 1.903 176.406 174.600 -0.162 0.000 1.029 180 S CA 1.417 59.492 58.200 -0.208 0.000 0.946 180 S CB 0.030 63.056 63.200 -0.289 0.000 0.797 180 S HN 0.944 nan 8.310 nan 0.000 0.504 181 T N -0.450 114.008 114.554 -0.161 0.000 2.987 181 T HA 0.284 4.634 4.350 0.000 0.000 0.248 181 T C 1.689 176.288 174.700 -0.169 0.000 0.997 181 T CA -0.061 61.958 62.100 -0.134 0.000 1.013 181 T CB -0.468 68.350 68.868 -0.082 0.000 1.077 181 T HN 0.244 nan 8.240 nan 0.000 0.483 182 L N 1.986 123.106 121.223 -0.170 0.000 2.093 182 L HA 0.200 4.540 4.340 0.000 0.000 0.208 182 L C -0.965 175.751 176.870 -0.256 0.000 1.085 182 L CA 1.043 55.791 54.840 -0.154 0.000 0.755 182 L CB -0.834 41.185 42.059 -0.067 0.000 0.904 182 L HN 0.099 nan 8.230 nan 0.000 0.435 183 P HA -0.188 nan 4.420 nan 0.000 0.217 183 P C 1.385 178.247 177.300 -0.731 0.000 1.150 183 P CA 1.156 63.848 63.100 -0.681 0.000 0.832 183 P CB -0.116 30.864 31.700 -1.200 0.000 0.787 184 Q N -0.083 119.342 119.800 -0.626 0.000 2.123 184 Q HA -0.076 4.265 4.340 0.000 0.000 0.199 184 Q C 2.028 177.889 176.000 -0.232 0.000 0.966 184 Q CA 1.258 56.852 55.803 -0.349 0.000 0.845 184 Q CB -0.736 27.882 28.738 -0.201 0.000 0.907 184 Q HN 0.066 nan 8.270 nan 0.000 0.439 185 V N 0.140 119.931 119.914 -0.206 0.000 2.295 185 V HA -0.226 3.894 4.120 0.000 0.000 0.246 185 V C 2.496 178.497 176.094 -0.154 0.000 1.049 185 V CA 1.534 63.748 62.300 -0.144 0.000 1.024 185 V CB -0.516 31.241 31.823 -0.110 0.000 0.648 185 V HN 0.127 nan 8.190 nan 0.000 0.447 186 V N -0.893 118.899 119.914 -0.202 0.000 2.453 186 V HA -0.150 3.970 4.120 0.000 0.000 0.247 186 V C 1.938 177.855 176.094 -0.295 0.000 1.048 186 V CA 2.090 64.265 62.300 -0.207 0.000 1.049 186 V CB -0.344 31.355 31.823 -0.205 0.000 0.672 186 V HN 0.492 nan 8.190 nan 0.000 0.457 187 M N -1.421 117.945 119.600 -0.392 0.000 2.313 187 M HA 0.392 4.872 4.480 0.000 0.000 0.273 187 M C 1.383 177.533 176.300 -0.248 0.000 1.049 187 M CA 0.652 55.628 55.300 -0.541 0.000 1.004 187 M CB 0.787 32.928 32.600 -0.765 0.000 1.461 187 M HN 0.396 nan 8.290 nan 0.000 0.514 188 G N 1.764 110.460 108.800 -0.173 0.000 2.634 188 G HA2 -0.402 3.558 3.960 0.000 0.000 0.309 188 G HA3 -0.402 3.558 3.960 0.000 0.000 0.309 188 G C 0.889 175.716 174.900 -0.122 0.000 1.265 188 G CA 0.957 45.994 45.100 -0.106 0.000 0.998 188 G HN 0.538 nan 8.290 nan 0.000 0.551 189 S N -0.650 114.987 115.700 -0.106 0.000 2.469 189 S HA 0.036 4.506 4.470 0.000 0.000 0.238 189 S C 2.214 176.561 174.600 -0.421 0.000 0.998 189 S CA 1.952 59.991 58.200 -0.269 0.000 0.957 189 S CB -0.132 62.957 63.200 -0.185 0.000 0.764 189 S HN 0.952 nan 8.310 nan 0.000 0.514 190 S N 0.211 115.844 115.700 -0.111 0.000 2.481 190 S HA 0.096 4.566 4.470 0.000 0.000 0.231 190 S C 0.273 174.865 174.600 -0.013 0.000 0.996 190 S CA 0.027 58.247 58.200 0.033 0.000 0.942 190 S CB -0.401 62.947 63.200 0.247 0.000 0.768 190 S HN 0.699 nan 8.310 nan 0.000 0.520 191 Y N 2.628 122.779 120.300 -0.248 0.000 2.480 191 Y HA 0.466 5.016 4.550 0.000 0.000 0.341 191 Y C 1.212 176.909 175.900 -0.338 0.000 1.031 191 Y CA -1.137 56.793 58.100 -0.283 0.000 1.295 191 Y CB 0.292 38.577 38.460 -0.290 0.000 1.162 191 Y HN 0.033 nan 8.280 nan 0.000 0.523 192 G N 4.456 112.796 108.800 -0.767 0.000 2.453 192 G HA2 -0.201 3.760 3.960 0.000 0.000 0.215 192 G HA3 -0.201 3.760 3.960 0.000 0.000 0.215 192 G C 0.936 175.377 174.900 -0.765 0.000 1.147 192 G CA 0.023 44.766 45.100 -0.595 0.000 0.802 192 G HN 0.626 nan 8.290 nan 0.000 0.535 193 F N 1.669 120.940 119.950 -1.131 0.000 2.722 193 F HA 0.039 4.566 4.527 0.000 0.000 0.298 193 F C 2.724 178.287 175.800 -0.395 0.000 1.175 193 F CA 0.602 58.031 58.000 -0.952 0.000 1.462 193 F CB -0.137 38.299 39.000 -0.941 0.000 1.111 193 F HN 0.391 nan 8.300 nan 0.000 0.592 194 Q N -0.901 118.674 119.800 -0.375 0.000 2.424 194 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 194 Q C -0.581 175.319 176.000 -0.168 0.000 0.933 194 Q CA 0.673 56.345 55.803 -0.218 0.000 0.929 194 Q CB -0.173 28.328 28.738 -0.394 0.000 1.037 194 Q HN 0.296 nan 8.270 nan 0.000 0.511 195 Y N 1.752 122.094 120.300 0.071 0.000 2.360 195 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 195 Y C 0.582 176.367 175.900 -0.192 0.000 1.039 195 Y CA -1.204 56.877 58.100 -0.032 0.000 1.109 195 Y CB 1.595 39.997 38.460 -0.097 0.000 1.201 195 Y HN 0.100 nan 8.280 nan 0.000 0.458 196 S N 2.526 117.965 115.700 -0.436 0.000 2.596 196 S HA 0.155 4.625 4.470 0.000 0.000 0.260 196 S C -1.939 172.340 174.600 -0.535 0.000 1.336 196 S CA -0.911 56.549 58.200 -1.234 0.000 0.993 196 S CB 0.952 63.599 63.200 -0.921 0.000 0.923 196 S HN 0.459 nan 8.310 nan 0.000 0.567 197 P HA 0.001 nan 4.420 nan 0.000 0.216 197 P C 1.605 178.837 177.300 -0.114 0.000 1.150 197 P CA 1.746 64.730 63.100 -0.194 0.000 0.843 197 P CB -0.491 31.144 31.700 -0.108 0.000 0.787 198 G N -0.446 108.269 108.800 -0.143 0.000 2.396 198 G HA2 -0.216 3.744 3.960 0.000 0.000 0.214 198 G HA3 -0.216 3.744 3.960 0.000 0.000 0.214 198 G C 1.493 176.341 174.900 -0.087 0.000 1.166 198 G CA 0.332 45.394 45.100 -0.064 0.000 0.793 198 G HN 0.286 nan 8.290 nan 0.000 0.533 199 Q N -0.307 119.427 119.800 -0.111 0.000 2.170 199 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 199 Q C 2.537 178.353 176.000 -0.307 0.000 0.976 199 Q CA 1.019 56.766 55.803 -0.092 0.000 0.858 199 Q CB -0.133 28.654 28.738 0.081 0.000 0.907 199 Q HN 0.453 nan 8.270 nan 0.000 0.433 200 R N 0.410 120.749 120.500 -0.268 0.000 2.075 200 R HA -0.108 4.232 4.340 0.000 0.000 0.232 200 R C 2.083 178.252 176.300 -0.218 0.000 1.126 200 R CA 1.009 56.907 56.100 -0.337 0.000 0.963 200 R CB -0.047 30.187 30.300 -0.109 0.000 0.858 200 R HN 0.086 nan 8.270 nan 0.000 0.435 201 V N 1.242 121.070 119.914 -0.144 0.000 2.343 201 V HA -0.213 3.907 4.120 0.000 0.000 0.247 201 V C 2.281 178.281 176.094 -0.156 0.000 1.051 201 V CA 2.053 64.276 62.300 -0.128 0.000 1.036 201 V CB -0.450 31.342 31.823 -0.052 0.000 0.654 201 V HN 0.453 nan 8.190 nan 0.000 0.451 202 E N -0.590 119.537 120.200 -0.122 0.000 2.047 202 E HA -0.244 4.107 4.350 0.000 0.000 0.191 202 E C 2.107 178.638 176.600 -0.115 0.000 0.987 202 E CA 1.508 57.850 56.400 -0.097 0.000 0.799 202 E CB -0.156 29.517 29.700 -0.045 0.000 0.752 202 E HN 0.573 nan 8.360 nan 0.000 0.449 203 F N 1.253 121.011 119.950 -0.319 0.000 2.171 203 F HA -0.161 4.366 4.527 0.000 0.000 0.300 203 F C 1.830 177.504 175.800 -0.210 0.000 1.090 203 F CA 1.144 58.958 58.000 -0.310 0.000 1.293 203 F CB -0.188 38.459 39.000 -0.588 0.000 1.013 203 F HN -0.022 nan 8.300 nan 0.000 0.486 204 L N -0.753 120.266 121.223 -0.341 0.000 1.976 204 L HA -0.229 4.112 4.340 0.000 0.000 0.209 204 L C 2.457 179.148 176.870 -0.298 0.000 1.071 204 L CA 1.348 55.976 54.840 -0.354 0.000 0.746 204 L CB -1.032 40.882 42.059 -0.240 0.000 0.890 204 L HN -0.044 nan 8.230 nan 0.000 0.432 205 V N 0.224 119.957 119.914 -0.302 0.000 2.252 205 V HA -0.338 3.783 4.120 0.000 0.000 0.249 205 V C 2.297 178.289 176.094 -0.171 0.000 1.056 205 V CA 2.134 64.248 62.300 -0.310 0.000 1.022 205 V CB -0.780 30.730 31.823 -0.521 0.000 0.641 205 V HN 0.480 nan 8.190 nan 0.000 0.445 206 N N 0.037 118.629 118.700 -0.180 0.000 2.061 206 N HA -0.166 4.574 4.740 0.000 0.000 0.193 206 N C 1.911 177.325 175.510 -0.160 0.000 1.030 206 N CA 2.150 55.122 53.050 -0.130 0.000 0.856 206 N CB -0.744 37.686 38.487 -0.094 0.000 1.023 206 N HN 0.492 nan 8.380 nan 0.000 0.424 207 T N 0.137 114.508 114.554 -0.305 0.000 2.821 207 T HA -0.125 4.225 4.350 0.000 0.000 0.267 207 T C 1.488 176.092 174.700 -0.159 0.000 1.046 207 T CA 0.574 62.475 62.100 -0.331 0.000 1.139 207 T CB -0.194 68.265 68.868 -0.682 0.000 0.871 207 T HN 0.441 nan 8.240 nan 0.000 0.454 208 W N 2.181 123.310 121.300 -0.286 0.000 2.388 208 W HA -0.011 4.650 4.660 0.000 0.000 0.294 208 W C 1.409 177.838 176.519 -0.150 0.000 1.212 208 W CA 0.912 58.132 57.345 -0.208 0.000 1.271 208 W CB -0.103 29.225 29.460 -0.220 0.000 1.126 208 W HN 0.220 nan 8.180 nan 0.000 0.535 209 K N 0.240 120.648 120.400 0.013 0.000 2.487 209 K HA -0.054 4.266 4.320 0.000 0.000 0.192 209 K C 1.840 178.392 176.600 -0.080 0.000 1.027 209 K CA 1.067 57.341 56.287 -0.022 0.000 1.054 209 K CB 0.059 32.569 32.500 0.018 0.000 0.824 209 K HN 0.006 nan 8.250 nan 0.000 0.510 210 S N -0.043 115.590 115.700 -0.112 0.000 2.556 210 S HA 0.143 4.613 4.470 0.000 0.000 0.216 210 S C 0.234 174.758 174.600 -0.127 0.000 0.970 210 S CA -0.384 57.757 58.200 -0.100 0.000 0.912 210 S CB 0.214 63.365 63.200 -0.083 0.000 0.790 210 S HN -0.086 nan 8.310 nan 0.000 0.504 211 K N 2.065 122.346 120.400 -0.198 0.000 2.183 211 K HA 0.406 4.726 4.320 0.000 0.000 0.274 211 K C 0.360 176.843 176.600 -0.195 0.000 1.009 211 K CA -0.432 55.724 56.287 -0.218 0.000 0.888 211 K CB 1.534 33.836 32.500 -0.329 0.000 1.078 211 K HN 0.109 nan 8.250 nan 0.000 0.459 212 K N 1.251 121.570 120.400 -0.135 0.000 2.001 212 K HA -0.109 4.211 4.320 0.000 0.000 0.214 212 K C 0.373 176.903 176.600 -0.117 0.000 1.050 212 K CA 1.273 57.499 56.287 -0.102 0.000 0.934 212 K CB 0.080 32.538 32.500 -0.071 0.000 0.718 212 K HN 0.464 nan 8.250 nan 0.000 0.443 213 N N 1.064 119.686 118.700 -0.131 0.000 2.531 213 N HA 0.245 4.985 4.740 0.000 0.000 0.268 213 N C -2.905 172.476 175.510 -0.216 0.000 1.023 213 N CA -1.357 51.611 53.050 -0.138 0.000 0.896 213 N CB 2.263 40.711 38.487 -0.066 0.000 1.233 213 N HN -0.102 nan 8.380 nan 0.000 0.512 214 P HA 0.263 nan 4.420 nan 0.000 0.280 214 P C -0.495 176.443 177.300 -0.603 0.000 1.244 214 P CA -0.319 62.306 63.100 -0.791 0.000 0.784 214 P CB 1.031 31.654 31.700 -1.795 0.000 0.913 215 M N 2.552 121.881 119.600 -0.452 0.000 2.386 215 M HA 0.690 5.170 4.480 0.000 0.000 0.293 215 M C -1.088 175.152 176.300 -0.100 0.000 1.120 215 M CA -0.266 54.872 55.300 -0.270 0.000 0.909 215 M CB 2.427 34.924 32.600 -0.172 0.000 1.661 215 M HN 0.555 nan 8.290 nan 0.000 0.452 216 G N 3.949 112.797 108.800 0.080 0.000 2.659 216 G HA2 0.809 4.770 3.960 0.000 0.000 0.296 216 G HA3 0.809 4.770 3.960 0.000 0.000 0.296 216 G C -1.977 173.004 174.900 0.135 0.000 1.369 216 G CA -0.564 44.612 45.100 0.128 0.000 0.937 216 G HN 0.760 nan 8.290 nan 0.000 0.485 217 F N -0.175 119.730 119.950 -0.075 0.000 2.631 217 F HA 0.796 5.324 4.527 0.000 0.000 0.308 217 F C -0.174 175.608 175.800 -0.030 0.000 1.097 217 F CA -1.569 56.388 58.000 -0.071 0.000 0.952 217 F CB 1.458 40.400 39.000 -0.098 0.000 1.307 217 F HN 0.598 nan 8.300 nan 0.000 0.450 218 S N 1.279 117.031 115.700 0.087 0.000 2.541 218 S HA 0.540 5.011 4.470 0.000 0.000 0.283 218 S C -1.411 173.350 174.600 0.268 0.000 1.196 218 S CA -0.524 57.713 58.200 0.062 0.000 1.062 218 S CB 1.274 64.498 63.200 0.040 0.000 1.009 218 S HN 0.800 nan 8.310 nan 0.000 0.502 219 Y N 1.797 122.181 120.300 0.139 0.000 2.369 219 Y HA 0.398 4.948 4.550 0.000 0.000 0.337 219 Y C -0.615 175.400 175.900 0.191 0.000 0.961 219 Y CA -0.899 57.357 58.100 0.261 0.000 1.186 219 Y CB 1.036 39.737 38.460 0.402 0.000 1.139 219 Y HN 0.847 nan 8.280 nan 0.000 0.494 220 D N 4.512 124.763 120.400 -0.248 0.000 2.428 220 D HA 0.179 4.819 4.640 0.000 0.000 0.221 220 D C -0.669 175.472 176.300 -0.265 0.000 1.123 220 D CA -0.086 53.823 54.000 -0.152 0.000 0.869 220 D CB 0.725 41.472 40.800 -0.088 0.000 1.032 220 D HN 0.459 nan 8.370 nan 0.000 0.506 221 T N 3.783 118.343 114.554 0.010 0.000 2.814 221 T HA 0.101 4.451 4.350 0.000 0.000 0.297 221 T C 0.530 175.315 174.700 0.142 0.000 0.956 221 T CA -0.487 61.709 62.100 0.160 0.000 1.123 221 T CB 0.637 69.830 68.868 0.542 0.000 0.902 221 T HN 0.338 nan 8.240 nan 0.000 0.528 222 R N 2.367 122.911 120.500 0.073 0.000 2.484 222 R HA 0.081 4.421 4.340 0.000 0.000 0.293 222 R C -0.207 176.208 176.300 0.191 0.000 1.023 222 R CA -0.356 55.793 56.100 0.082 0.000 1.037 222 R CB -0.459 29.835 30.300 -0.011 0.000 0.951 222 R HN 0.892 nan 8.270 nan 0.000 0.418 223 C N 5.945 125.388 119.300 0.238 0.000 2.656 223 C HA -0.172 4.288 4.460 0.000 0.000 0.226 223 C C 1.371 176.571 174.990 0.349 0.000 1.302 223 C CA 0.162 59.371 59.018 0.318 0.000 2.531 223 C CB -2.828 25.157 27.740 0.409 0.000 1.576 223 C HN 1.010 nan 8.230 nan 0.000 0.379 224 F N 1.840 121.910 119.950 0.201 0.000 2.065 224 F HA -0.188 4.339 4.527 0.000 0.000 0.298 224 F C 2.011 177.916 175.800 0.174 0.000 1.112 224 F CA 2.403 60.518 58.000 0.191 0.000 1.212 224 F CB 0.012 39.112 39.000 0.167 0.000 0.975 224 F HN 0.514 nan 8.300 nan 0.000 0.476 225 D N -0.509 120.111 120.400 0.367 0.000 2.158 225 D HA -0.167 4.473 4.640 0.000 0.000 0.197 225 D C 2.365 178.713 176.300 0.081 0.000 0.995 225 D CA 1.637 55.777 54.000 0.234 0.000 0.846 225 D CB -0.496 40.448 40.800 0.239 0.000 0.941 225 D HN 0.244 nan 8.370 nan 0.000 0.456 226 S N -0.509 115.248 115.700 0.094 0.000 2.489 226 S HA -0.073 4.397 4.470 0.000 0.000 0.228 226 S C 2.073 176.609 174.600 -0.107 0.000 0.995 226 S CA 1.184 59.324 58.200 -0.099 0.000 0.934 226 S CB -0.034 63.086 63.200 -0.134 0.000 0.771 226 S HN 0.521 nan 8.310 nan 0.000 0.522 227 T N -0.356 114.232 114.554 0.057 0.000 2.978 227 T HA 0.115 4.465 4.350 0.000 0.000 0.262 227 T C 0.770 175.413 174.700 -0.095 0.000 1.063 227 T CA 0.102 62.233 62.100 0.051 0.000 1.140 227 T CB -0.545 68.282 68.868 -0.069 0.000 0.886 227 T HN 0.049 nan 8.240 nan 0.000 0.470 228 V N 4.064 123.881 119.914 -0.161 0.000 2.493 228 V HA 0.275 4.395 4.120 0.000 0.000 0.292 228 V C 1.121 177.169 176.094 -0.077 0.000 1.016 228 V CA 0.161 62.392 62.300 -0.115 0.000 1.097 228 V CB -0.239 31.558 31.823 -0.044 0.000 0.947 228 V HN 0.776 nan 8.190 nan 0.000 0.479 229 T N 0.762 115.283 114.554 -0.054 0.000 2.936 229 T HA 0.349 4.700 4.350 0.000 0.000 0.282 229 T C 1.008 175.692 174.700 -0.026 0.000 1.003 229 T CA -0.470 61.601 62.100 -0.048 0.000 1.005 229 T CB 1.640 70.484 68.868 -0.040 0.000 1.097 229 T HN 0.663 nan 8.240 nan 0.000 0.532 230 E N 0.592 120.777 120.200 -0.024 0.000 2.086 230 E HA -0.334 4.016 4.350 0.000 0.000 0.200 230 E C 1.878 178.479 176.600 0.002 0.000 1.012 230 E CA 2.041 58.438 56.400 -0.004 0.000 0.812 230 E CB -0.225 29.472 29.700 -0.005 0.000 0.743 230 E HN 0.788 nan 8.360 nan 0.000 0.453 231 N N 0.579 119.275 118.700 -0.007 0.000 2.018 231 N HA -0.207 4.533 4.740 0.000 0.000 0.196 231 N C 1.510 177.032 175.510 0.020 0.000 1.043 231 N CA 2.287 55.337 53.050 0.000 0.000 0.856 231 N CB -0.145 38.329 38.487 -0.021 0.000 1.042 231 N HN 0.110 nan 8.380 nan 0.000 0.423 232 D N 0.120 120.532 120.400 0.020 0.000 2.133 232 D HA -0.162 4.478 4.640 0.000 0.000 0.195 232 D C 1.993 178.305 176.300 0.019 0.000 0.997 232 D CA 1.155 55.180 54.000 0.040 0.000 0.840 232 D CB -0.346 40.473 40.800 0.032 0.000 0.947 232 D HN 0.489 nan 8.370 nan 0.000 0.452 233 I N 0.391 120.973 120.570 0.020 0.000 2.315 233 I HA -0.173 3.997 4.170 0.000 0.000 0.248 233 I C 2.464 178.593 176.117 0.021 0.000 1.117 233 I CA 0.819 62.138 61.300 0.032 0.000 1.404 233 I CB -0.068 37.971 38.000 0.066 0.000 1.071 233 I HN -0.096 nan 8.210 nan 0.000 0.419 234 R N 0.027 120.537 120.500 0.017 0.000 2.119 234 R HA -0.044 4.296 4.340 0.000 0.000 0.222 234 R C 2.332 178.616 176.300 -0.027 0.000 1.088 234 R CA 0.810 56.913 56.100 0.006 0.000 0.984 234 R CB -0.274 30.034 30.300 0.013 0.000 0.884 234 R HN 0.187 nan 8.270 nan 0.000 0.447 235 V N 2.298 122.200 119.914 -0.021 0.000 2.295 235 V HA -0.281 3.840 4.120 0.000 0.000 0.246 235 V C 2.417 178.432 176.094 -0.132 0.000 1.049 235 V CA 2.297 64.575 62.300 -0.038 0.000 1.024 235 V CB -0.570 31.271 31.823 0.031 0.000 0.648 235 V HN 0.499 nan 8.190 nan 0.000 0.447 236 E N 0.111 120.200 120.200 -0.185 0.000 2.204 236 E HA -0.263 4.087 4.350 0.000 0.000 0.194 236 E C 2.097 178.232 176.600 -0.775 0.000 0.989 236 E CA 1.467 57.615 56.400 -0.420 0.000 0.824 236 E CB -0.352 29.136 29.700 -0.354 0.000 0.756 236 E HN 0.706 nan 8.360 nan 0.000 0.477 237 E N 1.222 121.183 120.200 -0.397 0.000 2.107 237 E HA -0.172 4.178 4.350 0.000 0.000 0.191 237 E C 2.133 178.666 176.600 -0.112 0.000 0.982 237 E CA 1.440 57.721 56.400 -0.199 0.000 0.809 237 E CB 0.016 29.745 29.700 0.047 0.000 0.756 237 E HN 0.408 nan 8.360 nan 0.000 0.459 238 S N 0.448 116.084 115.700 -0.107 0.000 2.399 238 S HA -0.148 4.322 4.470 0.000 0.000 0.231 238 S C 2.042 176.601 174.600 -0.068 0.000 1.022 238 S CA 0.908 59.074 58.200 -0.058 0.000 0.983 238 S CB -0.534 62.638 63.200 -0.047 0.000 0.803 238 S HN 0.278 nan 8.310 nan 0.000 0.480 239 I N 0.160 120.640 120.570 -0.151 0.000 2.202 239 I HA -0.140 4.030 4.170 0.000 0.000 0.242 239 I C 2.379 178.496 176.117 0.001 0.000 1.091 239 I CA 1.328 62.554 61.300 -0.122 0.000 1.368 239 I CB -0.495 37.382 38.000 -0.205 0.000 1.058 239 I HN 0.211 nan 8.210 nan 0.000 0.410 240 Y N 1.058 121.357 120.300 -0.002 0.000 2.128 240 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 240 Y C 2.666 178.571 175.900 0.009 0.000 1.154 240 Y CA 0.743 58.846 58.100 0.006 0.000 1.149 240 Y CB -1.139 37.340 38.460 0.031 0.000 0.976 240 Y HN 0.237 nan 8.280 nan 0.000 0.505 241 Q N -1.176 118.722 119.800 0.163 0.000 2.437 241 Q HA -0.128 4.212 4.340 0.000 0.000 0.210 241 Q C 2.325 178.359 176.000 0.058 0.000 0.972 241 Q CA 0.868 56.727 55.803 0.094 0.000 0.903 241 Q CB -0.866 27.911 28.738 0.064 0.000 0.967 241 Q HN 0.509 nan 8.270 nan 0.000 0.486 242 C N 0.234 119.564 119.300 0.049 0.000 2.432 242 C HA -0.054 4.406 4.460 0.000 0.000 0.282 242 C C 1.599 176.607 174.990 0.029 0.000 1.388 242 C CA -0.563 58.471 59.018 0.026 0.000 1.777 242 C CB -0.695 27.051 27.740 0.010 0.000 1.882 242 C HN 0.430 nan 8.230 nan 0.000 0.520 243 C N 1.480 120.807 119.300 0.045 0.000 2.649 243 C HA 0.137 4.597 4.460 0.000 0.000 0.377 243 C C 0.549 175.557 174.990 0.030 0.000 1.321 243 C CA -0.372 58.667 59.018 0.034 0.000 2.368 243 C CB -0.147 27.617 27.740 0.041 0.000 2.597 243 C HN 0.488 nan 8.230 nan 0.000 0.678 244 D N 1.501 121.914 120.400 0.022 0.000 2.336 244 D HA 0.434 5.074 4.640 0.000 0.000 0.249 244 D C -0.790 175.527 176.300 0.028 0.000 1.213 244 D CA 0.341 54.354 54.000 0.022 0.000 0.870 244 D CB 0.191 41.000 40.800 0.015 0.000 1.076 244 D HN 0.387 nan 8.370 nan 0.000 0.483 245 L N 2.152 123.395 121.223 0.034 0.000 2.370 245 L HA 0.569 4.909 4.340 0.000 0.000 0.266 245 L C 0.399 177.297 176.870 0.047 0.000 1.002 245 L CA -1.304 53.563 54.840 0.044 0.000 0.818 245 L CB 1.879 43.970 42.059 0.053 0.000 1.325 245 L HN 0.329 nan 8.230 nan 0.000 0.418 246 A N 2.364 125.218 122.820 0.057 0.000 2.531 246 A HA 0.251 4.571 4.320 0.000 0.000 0.236 246 A C -1.764 175.862 177.584 0.069 0.000 1.062 246 A CA -0.652 51.423 52.037 0.065 0.000 0.760 246 A CB -0.238 18.812 19.000 0.083 0.000 0.995 246 A HN 0.642 nan 8.150 nan 0.000 0.501 247 P HA -0.158 nan 4.420 nan 0.000 0.218 247 P C 1.015 178.344 177.300 0.049 0.000 1.148 247 P CA 1.526 64.653 63.100 0.045 0.000 0.822 247 P CB 0.190 31.912 31.700 0.037 0.000 0.784 248 E N -0.781 119.475 120.200 0.093 0.000 2.208 248 E HA -0.071 4.279 4.350 0.000 0.000 0.193 248 E C 2.031 178.702 176.600 0.117 0.000 0.988 248 E CA 0.845 57.317 56.400 0.119 0.000 0.828 248 E CB -0.357 29.522 29.700 0.298 0.000 0.763 248 E HN 0.172 nan 8.360 nan 0.000 0.478 249 A N 1.630 124.547 122.820 0.163 0.000 1.898 249 A HA -0.168 4.152 4.320 0.000 0.000 0.216 249 A C 2.064 179.687 177.584 0.064 0.000 1.181 249 A CA 1.022 53.151 52.037 0.153 0.000 0.620 249 A CB -0.295 18.789 19.000 0.141 0.000 0.819 249 A HN 0.066 nan 8.150 nan 0.000 0.442 250 R N -1.023 119.505 120.500 0.046 0.000 2.083 250 R HA -0.202 4.138 4.340 0.000 0.000 0.237 250 R C 2.531 178.824 176.300 -0.011 0.000 1.137 250 R CA 1.817 57.934 56.100 0.028 0.000 0.951 250 R CB -0.350 29.966 30.300 0.026 0.000 0.851 250 R HN 0.654 nan 8.270 nan 0.000 0.434 251 Q N 0.715 120.488 119.800 -0.046 0.000 2.050 251 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 251 Q C 1.952 177.855 176.000 -0.163 0.000 0.980 251 Q CA 2.148 57.891 55.803 -0.100 0.000 0.840 251 Q CB -0.307 28.358 28.738 -0.122 0.000 0.898 251 Q HN 0.339 nan 8.270 nan 0.000 0.424 252 A N 0.133 122.806 122.820 -0.244 0.000 1.933 252 A HA -0.134 4.186 4.320 0.000 0.000 0.218 252 A C 2.150 179.634 177.584 -0.166 0.000 1.175 252 A CA 1.516 53.342 52.037 -0.352 0.000 0.628 252 A CB -0.750 17.883 19.000 -0.612 0.000 0.814 252 A HN 0.504 nan 8.150 nan 0.000 0.444 253 I N -0.688 119.851 120.570 -0.052 0.000 2.394 253 I HA -0.226 3.944 4.170 0.000 0.000 0.251 253 I C 2.522 178.658 176.117 0.033 0.000 1.136 253 I CA 1.726 63.049 61.300 0.039 0.000 1.425 253 I CB -0.162 37.900 38.000 0.103 0.000 1.079 253 I HN 0.414 nan 8.210 nan 0.000 0.425 254 K N 0.425 120.819 120.400 -0.010 0.000 2.076 254 K HA -0.155 4.165 4.320 0.000 0.000 0.204 254 K C 2.351 178.916 176.600 -0.058 0.000 1.051 254 K CA 1.521 57.800 56.287 -0.013 0.000 0.949 254 K CB -0.041 32.447 32.500 -0.020 0.000 0.726 254 K HN 0.085 nan 8.250 nan 0.000 0.443 255 S N 0.883 116.518 115.700 -0.108 0.000 2.356 255 S HA -0.092 4.378 4.470 0.000 0.000 0.223 255 S C 2.009 176.503 174.600 -0.176 0.000 1.032 255 S CA 1.075 59.192 58.200 -0.138 0.000 1.005 255 S CB -0.310 62.782 63.200 -0.180 0.000 0.867 255 S HN 0.364 nan 8.310 nan 0.000 0.449 256 L N 0.760 121.841 121.223 -0.236 0.000 2.042 256 L HA -0.121 4.219 4.340 0.000 0.000 0.210 256 L C 2.814 179.340 176.870 -0.573 0.000 1.076 256 L CA 1.692 56.270 54.840 -0.437 0.000 0.749 256 L CB -1.099 40.657 42.059 -0.505 0.000 0.893 256 L HN 0.357 nan 8.230 nan 0.000 0.432 257 T N -1.002 113.395 114.554 -0.261 0.000 2.708 257 T HA -0.166 4.184 4.350 0.000 0.000 0.266 257 T C 1.797 176.484 174.700 -0.021 0.000 1.037 257 T CA 1.219 63.314 62.100 -0.008 0.000 1.146 257 T CB -0.091 68.864 68.868 0.146 0.000 0.865 257 T HN 0.309 nan 8.240 nan 0.000 0.435 258 E N 0.779 120.949 120.200 -0.050 0.000 2.152 258 E HA 0.015 4.365 4.350 0.000 0.000 0.192 258 E C 2.314 178.891 176.600 -0.038 0.000 0.983 258 E CA 0.789 57.172 56.400 -0.028 0.000 0.818 258 E CB -0.011 29.671 29.700 -0.030 0.000 0.758 258 E HN 0.447 nan 8.360 nan 0.000 0.467 259 R N -0.673 119.776 120.500 -0.086 0.000 2.254 259 R HA 0.128 4.468 4.340 0.000 0.000 0.193 259 R C 1.707 177.955 176.300 -0.087 0.000 0.929 259 R CA 0.142 56.197 56.100 -0.075 0.000 1.038 259 R CB 0.393 30.639 30.300 -0.091 0.000 1.009 259 R HN 0.013 nan 8.270 nan 0.000 0.512 260 L N -1.986 119.153 121.223 -0.141 0.000 2.691 260 L HA 0.199 4.539 4.340 0.000 0.000 0.185 260 L C 1.274 178.167 176.870 0.039 0.000 1.081 260 L CA 0.839 55.614 54.840 -0.109 0.000 0.865 260 L CB -0.262 41.663 42.059 -0.223 0.000 1.370 260 L HN -0.121 nan 8.230 nan 0.000 0.488 261 Y N 0.260 120.575 120.300 0.024 0.000 2.163 261 Y HA -0.043 4.507 4.550 0.000 0.000 0.288 261 Y C 2.613 178.520 175.900 0.012 0.000 1.136 261 Y CA 1.207 59.330 58.100 0.038 0.000 1.147 261 Y CB -0.915 37.590 38.460 0.075 0.000 0.987 261 Y HN 0.093 nan 8.280 nan 0.000 0.509 262 I N -0.780 119.883 120.570 0.155 0.000 2.315 262 I HA -0.171 4.000 4.170 0.000 0.000 0.251 262 I C 1.207 177.338 176.117 0.023 0.000 1.125 262 I CA 1.600 62.944 61.300 0.074 0.000 1.392 262 I CB -0.436 37.597 38.000 0.054 0.000 1.065 262 I HN 0.378 nan 8.210 nan 0.000 0.424 263 G N -1.191 107.604 108.800 -0.008 0.000 2.369 263 G HA2 0.428 4.389 3.960 0.000 0.000 0.293 263 G HA3 0.428 4.389 3.960 0.000 0.000 0.293 263 G C -0.754 174.000 174.900 -0.244 0.000 1.301 263 G CA -0.387 44.639 45.100 -0.123 0.000 0.913 263 G HN 0.534 nan 8.290 nan 0.000 0.540 264 G N -1.106 107.291 108.800 -0.671 0.000 2.337 264 G HA2 0.680 4.640 3.960 0.000 0.000 0.298 264 G HA3 0.680 4.640 3.960 0.000 0.000 0.298 264 G C -3.466 170.846 174.900 -0.980 0.000 1.335 264 G CA 0.254 44.863 45.100 -0.818 0.000 0.875 264 G HN 0.923 nan 8.290 nan 0.000 0.579 265 P HA 0.524 nan 4.420 nan 0.000 0.274 265 P C -0.605 176.627 177.300 -0.113 0.000 1.231 265 P CA -0.151 62.844 63.100 -0.176 0.000 0.790 265 P CB 1.172 32.902 31.700 0.050 0.000 0.951 266 L N 1.959 123.170 121.223 -0.020 0.000 2.346 266 L HA 0.563 4.903 4.340 0.000 0.000 0.276 266 L C 0.254 177.152 176.870 0.047 0.000 1.006 266 L CA -0.198 54.656 54.840 0.024 0.000 0.817 266 L CB 2.079 44.203 42.059 0.109 0.000 1.272 266 L HN 0.295 nan 8.230 nan 0.000 0.421 267 T N 0.755 115.313 114.554 0.006 0.000 2.921 267 T HA 0.349 4.699 4.350 0.000 0.000 0.297 267 T C -0.495 174.193 174.700 -0.020 0.000 1.013 267 T CA -0.938 61.158 62.100 -0.006 0.000 0.990 267 T CB 1.579 70.424 68.868 -0.038 0.000 1.023 267 T HN 0.646 nan 8.240 nan 0.000 0.447 268 N N 0.614 119.314 118.700 -0.001 0.000 2.364 268 N HA 0.155 4.895 4.740 0.000 0.000 0.264 268 N C 1.416 176.914 175.510 -0.020 0.000 1.263 268 N CA -0.359 52.688 53.050 -0.005 0.000 0.959 268 N CB 0.148 38.637 38.487 0.004 0.000 1.204 268 N HN 0.469 nan 8.380 nan 0.000 0.550 269 S N -1.062 114.634 115.700 -0.007 0.000 2.469 269 S HA -0.130 4.340 4.470 0.000 0.000 0.238 269 S C 1.045 175.636 174.600 -0.015 0.000 0.998 269 S CA 0.804 58.999 58.200 -0.007 0.000 0.957 269 S CB -0.449 62.760 63.200 0.016 0.000 0.764 269 S HN 0.647 nan 8.310 nan 0.000 0.514 270 K N 0.684 121.077 120.400 -0.012 0.000 2.444 270 K HA 0.279 4.599 4.320 0.000 0.000 0.193 270 K C 1.248 177.837 176.600 -0.018 0.000 1.024 270 K CA 0.367 56.646 56.287 -0.012 0.000 1.077 270 K CB -0.125 32.372 32.500 -0.005 0.000 0.833 270 K HN 0.519 nan 8.250 nan 0.000 0.517 271 G N 1.734 110.520 108.800 -0.024 0.000 2.143 271 G HA2 -0.296 3.664 3.960 0.000 0.000 0.249 271 G HA3 -0.296 3.664 3.960 0.000 0.000 0.249 271 G C -0.324 174.571 174.900 -0.008 0.000 0.981 271 G CA -0.123 44.961 45.100 -0.026 0.000 0.665 271 G HN 0.341 nan 8.290 nan 0.000 0.528 272 Q N 0.296 120.097 119.800 0.001 0.000 2.288 272 Q HA 0.292 4.632 4.340 0.000 0.000 0.254 272 Q C 0.388 176.407 176.000 0.031 0.000 0.932 272 Q CA -0.626 55.187 55.803 0.017 0.000 0.902 272 Q CB 0.799 29.548 28.738 0.018 0.000 1.203 272 Q HN 0.283 nan 8.270 nan 0.000 0.415 273 N N 1.917 120.643 118.700 0.044 0.000 2.438 273 N HA -0.034 4.707 4.740 0.000 0.000 0.267 273 N C -0.438 175.132 175.510 0.100 0.000 1.222 273 N CA 0.085 53.176 53.050 0.067 0.000 0.930 273 N CB 0.576 39.103 38.487 0.066 0.000 1.083 273 N HN 0.639 nan 8.380 nan 0.000 0.476 274 C N 2.498 121.880 119.300 0.137 0.000 2.912 274 C HA 0.441 4.901 4.460 0.000 0.000 0.274 274 C C 1.310 176.510 174.990 0.350 0.000 1.248 274 C CA 0.458 59.610 59.018 0.223 0.000 1.694 274 C CB -0.992 26.884 27.740 0.226 0.000 2.024 274 C HN 0.933 nan 8.230 nan 0.000 0.605 275 G N -0.748 108.189 108.800 0.229 0.000 2.240 275 G HA2 0.152 4.113 3.960 0.000 0.000 0.199 275 G HA3 0.152 4.113 3.960 0.000 0.000 0.199 275 G C -1.815 173.174 174.900 0.148 0.000 1.342 275 G CA -0.380 44.824 45.100 0.174 0.000 1.145 275 G HN 0.101 nan 8.290 nan 0.000 0.477 276 Y N 0.780 121.010 120.300 -0.117 0.000 2.479 276 Y HA 0.726 5.276 4.550 0.000 0.000 0.338 276 Y C -0.141 175.659 175.900 -0.165 0.000 1.055 276 Y CA -0.771 57.266 58.100 -0.105 0.000 1.023 276 Y CB 1.872 40.274 38.460 -0.097 0.000 1.287 276 Y HN 0.718 nan 8.280 nan 0.000 0.447 277 R N 5.139 125.423 120.500 -0.360 0.000 2.338 277 R HA 0.530 4.870 4.340 0.000 0.000 0.317 277 R C -0.748 175.374 176.300 -0.297 0.000 0.968 277 R CA -0.594 55.303 56.100 -0.338 0.000 0.849 277 R CB 0.916 31.095 30.300 -0.201 0.000 1.128 277 R HN 0.919 nan 8.270 nan 0.000 0.448 278 R N 3.228 123.547 120.500 -0.302 0.000 2.652 278 R HA 0.207 4.547 4.340 0.000 0.000 0.372 278 R C -0.369 175.797 176.300 -0.224 0.000 1.104 278 R CA -0.307 55.692 56.100 -0.167 0.000 1.072 278 R CB 0.321 30.564 30.300 -0.095 0.000 1.367 278 R HN 0.748 nan 8.270 nan 0.000 0.577 279 C N -1.827 117.293 119.300 -0.300 0.000 3.308 279 C HA 0.625 5.085 4.460 0.000 0.000 0.360 279 C C -0.187 174.736 174.990 -0.113 0.000 1.695 279 C CA -1.568 57.308 59.018 -0.237 0.000 1.366 279 C CB 1.228 28.743 27.740 -0.375 0.000 2.121 279 C HN 0.338 nan 8.230 nan 0.000 0.442 280 R N 1.151 121.631 120.500 -0.034 0.000 2.489 280 R HA 0.507 4.847 4.340 0.000 0.000 0.287 280 R C 0.087 176.439 176.300 0.086 0.000 1.053 280 R CA 0.820 56.951 56.100 0.051 0.000 1.036 280 R CB 0.050 30.415 30.300 0.108 0.000 0.966 280 R HN 1.145 nan 8.270 nan 0.000 0.432 281 A N 3.483 126.367 122.820 0.107 0.000 2.409 281 A HA 0.217 4.538 4.320 0.000 0.000 0.262 281 A C 0.863 178.539 177.584 0.154 0.000 1.113 281 A CA 0.041 52.166 52.037 0.146 0.000 0.790 281 A CB 0.467 19.563 19.000 0.161 0.000 1.046 281 A HN 1.011 nan 8.150 nan 0.000 0.496 282 S N 1.955 117.761 115.700 0.178 0.000 2.496 282 S HA 0.091 4.562 4.470 0.000 0.000 0.224 282 S C 1.098 175.786 174.600 0.146 0.000 0.996 282 S CA 0.632 58.929 58.200 0.161 0.000 0.927 282 S CB 0.125 63.426 63.200 0.169 0.000 0.774 282 S HN 1.201 nan 8.310 nan 0.000 0.524 283 G N 2.027 110.938 108.800 0.184 0.000 4.291 283 G HA2 0.516 4.477 3.960 0.000 0.000 0.304 283 G HA3 0.516 4.477 3.960 0.000 0.000 0.304 283 G C -0.147 174.873 174.900 0.201 0.000 1.264 283 G CA -0.123 45.088 45.100 0.185 0.000 1.039 283 G HN 0.571 nan 8.290 nan 0.000 0.578 284 V N -2.550 117.461 119.914 0.163 0.000 3.074 284 V HA 0.594 4.714 4.120 0.000 0.000 0.314 284 V C 1.293 177.451 176.094 0.108 0.000 1.117 284 V CA -0.938 61.470 62.300 0.179 0.000 1.014 284 V CB 1.773 33.758 31.823 0.269 0.000 1.057 284 V HN 0.066 nan 8.190 nan 0.000 0.438 285 L N 2.730 124.033 121.223 0.133 0.000 2.042 285 L HA -0.066 4.274 4.340 0.000 0.000 0.210 285 L C 2.480 179.364 176.870 0.024 0.000 1.076 285 L CA 3.198 58.103 54.840 0.108 0.000 0.749 285 L CB -0.705 41.445 42.059 0.153 0.000 0.893 285 L HN 1.103 nan 8.230 nan 0.000 0.432 286 T N -5.645 108.837 114.554 -0.120 0.000 3.118 286 T HA -0.052 4.298 4.350 0.000 0.000 0.260 286 T C 1.641 176.286 174.700 -0.091 0.000 1.139 286 T CA 0.882 62.872 62.100 -0.182 0.000 1.085 286 T CB -0.828 67.785 68.868 -0.426 0.000 0.934 286 T HN 0.320 nan 8.240 nan 0.000 0.518 287 T N 2.414 116.938 114.554 -0.051 0.000 2.570 287 T HA -0.222 4.128 4.350 0.000 0.000 0.266 287 T C 2.215 176.942 174.700 0.046 0.000 1.071 287 T CA 2.039 64.149 62.100 0.018 0.000 1.172 287 T CB -0.937 67.964 68.868 0.056 0.000 0.864 287 T HN 0.581 nan 8.240 nan 0.000 0.421 288 S N -0.139 115.575 115.700 0.023 0.000 2.359 288 S HA -0.185 4.285 4.470 0.000 0.000 0.224 288 S C 2.440 177.088 174.600 0.079 0.000 1.035 288 S CA 1.727 59.945 58.200 0.030 0.000 1.018 288 S CB -1.015 62.117 63.200 -0.113 0.000 0.876 288 S HN 0.675 nan 8.310 nan 0.000 0.448 289 C N 1.151 120.472 119.300 0.034 0.000 2.446 289 C HA 0.195 4.655 4.460 0.000 0.000 0.277 289 C C 2.842 177.900 174.990 0.114 0.000 1.275 289 C CA 0.871 59.927 59.018 0.063 0.000 1.727 289 C CB -1.853 25.887 27.740 -0.001 0.000 2.010 289 C HN 0.715 nan 8.230 nan 0.000 0.486 290 G N 0.854 109.726 108.800 0.120 0.000 2.459 290 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 290 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 290 G C 1.494 176.489 174.900 0.158 0.000 1.183 290 G CA 1.153 46.328 45.100 0.124 0.000 0.776 290 G HN 0.583 nan 8.290 nan 0.000 0.552 291 N N 0.429 119.232 118.700 0.171 0.000 2.149 291 N HA -0.090 4.650 4.740 0.000 0.000 0.188 291 N C 2.376 177.944 175.510 0.097 0.000 1.019 291 N CA 1.662 54.830 53.050 0.197 0.000 0.857 291 N CB -0.763 37.743 38.487 0.031 0.000 0.997 291 N HN 0.286 nan 8.380 nan 0.000 0.426 292 T N 1.832 116.447 114.554 0.103 0.000 2.674 292 T HA -0.003 4.348 4.350 0.000 0.000 0.265 292 T C 2.149 176.935 174.700 0.143 0.000 1.039 292 T CA 0.707 62.879 62.100 0.120 0.000 1.150 292 T CB -0.367 68.631 68.868 0.216 0.000 0.864 292 T HN 0.130 nan 8.240 nan 0.000 0.427 293 L N 0.791 122.081 121.223 0.111 0.000 2.042 293 L HA -0.145 4.195 4.340 0.000 0.000 0.210 293 L C 2.917 179.877 176.870 0.150 0.000 1.076 293 L CA 1.342 56.235 54.840 0.089 0.000 0.749 293 L CB -1.194 40.875 42.059 0.018 0.000 0.893 293 L HN 0.324 nan 8.230 nan 0.000 0.432 294 T N -1.463 113.202 114.554 0.185 0.000 2.777 294 T HA -0.212 4.138 4.350 0.000 0.000 0.266 294 T C 2.018 176.906 174.700 0.312 0.000 1.040 294 T CA 1.387 63.626 62.100 0.231 0.000 1.141 294 T CB -0.475 68.565 68.868 0.287 0.000 0.868 294 T HN 0.431 nan 8.240 nan 0.000 0.444 295 C N 0.616 120.155 119.300 0.398 0.000 2.446 295 C HA -0.046 4.415 4.460 0.000 0.000 0.277 295 C C 2.408 177.546 174.990 0.246 0.000 1.275 295 C CA 0.316 59.558 59.018 0.373 0.000 1.727 295 C CB -1.352 26.499 27.740 0.185 0.000 2.010 295 C HN 0.653 nan 8.230 nan 0.000 0.486 296 Y N 0.650 121.009 120.300 0.098 0.000 2.293 296 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 296 Y C 2.095 178.011 175.900 0.027 0.000 1.137 296 Y CA 1.799 59.934 58.100 0.059 0.000 1.202 296 Y CB -0.350 38.131 38.460 0.036 0.000 0.990 296 Y HN 0.330 nan 8.280 nan 0.000 0.537 297 L N 0.987 122.282 121.223 0.119 0.000 1.988 297 L HA -0.141 4.199 4.340 0.000 0.000 0.207 297 L C 2.111 178.912 176.870 -0.116 0.000 1.071 297 L CA 1.960 56.764 54.840 -0.061 0.000 0.744 297 L CB -0.945 41.045 42.059 -0.115 0.000 0.893 297 L HN 0.075 nan 8.230 nan 0.000 0.433 298 K N -0.573 119.824 120.400 -0.005 0.000 2.097 298 K HA -0.085 4.235 4.320 0.000 0.000 0.206 298 K C 2.009 178.634 176.600 0.042 0.000 1.049 298 K CA 1.318 57.617 56.287 0.019 0.000 0.933 298 K CB -0.305 32.281 32.500 0.143 0.000 0.717 298 K HN 0.516 nan 8.250 nan 0.000 0.442 299 A N 0.628 123.451 122.820 0.004 0.000 1.898 299 A HA -0.063 4.257 4.320 0.000 0.000 0.214 299 A C 2.171 179.766 177.584 0.018 0.000 1.183 299 A CA 1.327 53.379 52.037 0.026 0.000 0.622 299 A CB -0.393 18.689 19.000 0.138 0.000 0.824 299 A HN 0.131 nan 8.150 nan 0.000 0.444 300 S N 0.341 115.940 115.700 -0.169 0.000 2.359 300 S HA -0.129 4.341 4.470 0.000 0.000 0.224 300 S C 2.311 176.863 174.600 -0.079 0.000 1.035 300 S CA 1.375 59.448 58.200 -0.211 0.000 1.018 300 S CB -0.525 62.398 63.200 -0.462 0.000 0.876 300 S HN 0.791 nan 8.310 nan 0.000 0.448 301 A N 1.531 124.323 122.820 -0.048 0.000 1.908 301 A HA 0.063 4.383 4.320 0.000 0.000 0.218 301 A C 2.349 179.984 177.584 0.084 0.000 1.181 301 A CA 1.773 53.849 52.037 0.065 0.000 0.627 301 A CB -1.070 17.991 19.000 0.102 0.000 0.818 301 A HN 0.538 nan 8.150 nan 0.000 0.445 302 A N -1.377 121.481 122.820 0.063 0.000 2.015 302 A HA -0.124 4.196 4.320 0.000 0.000 0.219 302 A C 2.157 179.739 177.584 -0.003 0.000 1.163 302 A CA 1.575 53.506 52.037 -0.176 0.000 0.646 302 A CB -1.062 17.439 19.000 -0.832 0.000 0.806 302 A HN 0.601 nan 8.150 nan 0.000 0.448 303 C N -0.970 118.426 119.300 0.159 0.000 2.468 303 C HA 0.055 4.515 4.460 0.000 0.000 0.277 303 C C 2.743 177.726 174.990 -0.012 0.000 1.400 303 C CA 0.498 59.628 59.018 0.186 0.000 1.770 303 C CB -1.191 26.650 27.740 0.169 0.000 1.905 303 C HN 0.585 nan 8.230 nan 0.000 0.519 304 R N 1.180 121.583 120.500 -0.162 0.000 2.093 304 R HA 0.016 4.357 4.340 0.000 0.000 0.224 304 R C 2.406 178.361 176.300 -0.575 0.000 1.101 304 R CA 1.331 57.196 56.100 -0.391 0.000 0.979 304 R CB -0.450 29.528 30.300 -0.537 0.000 0.877 304 R HN 0.498 nan 8.270 nan 0.000 0.441 305 A N 1.924 124.446 122.820 -0.495 0.000 1.828 305 A HA -0.113 4.207 4.320 0.000 0.000 0.215 305 A C 2.345 179.884 177.584 -0.075 0.000 1.203 305 A CA 1.775 53.687 52.037 -0.209 0.000 0.614 305 A CB -0.895 18.042 19.000 -0.104 0.000 0.844 305 A HN 0.362 nan 8.150 nan 0.000 0.445 306 A N -1.403 121.404 122.820 -0.021 0.000 2.225 306 A HA 0.065 4.385 4.320 0.000 0.000 0.215 306 A C 1.029 178.626 177.584 0.022 0.000 1.164 306 A CA 1.279 53.338 52.037 0.036 0.000 0.710 306 A CB -0.664 18.421 19.000 0.142 0.000 0.780 306 A HN 0.542 nan 8.150 nan 0.000 0.473 307 K N -1.802 118.594 120.400 -0.007 0.000 3.096 307 K HA -0.175 4.146 4.320 0.000 0.000 0.266 307 K C -0.952 175.653 176.600 0.009 0.000 1.043 307 K CA 0.275 56.559 56.287 -0.005 0.000 0.758 307 K CB -1.758 30.745 32.500 0.005 0.000 1.260 307 K HN 0.353 nan 8.250 nan 0.000 0.481 308 L N 1.479 122.715 121.223 0.023 0.000 2.416 308 L HA 0.031 4.371 4.340 0.000 0.000 0.272 308 L C 1.087 177.961 176.870 0.006 0.000 1.161 308 L CA 0.869 55.723 54.840 0.023 0.000 0.845 308 L CB 0.721 42.808 42.059 0.048 0.000 1.119 308 L HN 0.104 nan 8.230 nan 0.000 0.464 309 Q N 2.550 122.348 119.800 -0.004 0.000 2.295 309 Q HA 0.040 4.381 4.340 0.000 0.000 0.259 309 Q C -0.331 175.655 176.000 -0.023 0.000 0.976 309 Q CA -0.291 55.505 55.803 -0.013 0.000 0.923 309 Q CB 0.694 29.421 28.738 -0.018 0.000 1.185 309 Q HN 0.530 nan 8.270 nan 0.000 0.410 310 D N 1.681 122.070 120.400 -0.019 0.000 2.886 310 D HA -0.208 4.432 4.640 0.000 0.000 0.221 310 D C -0.723 175.559 176.300 -0.031 0.000 1.227 310 D CA 0.365 54.351 54.000 -0.023 0.000 0.746 310 D CB -0.834 39.945 40.800 -0.034 0.000 0.935 310 D HN 0.564 nan 8.370 nan 0.000 0.399 311 C N 2.845 122.135 119.300 -0.017 0.000 2.394 311 C HA 0.693 5.153 4.460 0.000 0.000 0.362 311 C C 0.393 175.374 174.990 -0.015 0.000 1.268 311 C CA -0.210 58.794 59.018 -0.024 0.000 1.828 311 C CB -0.013 27.725 27.740 -0.004 0.000 2.442 311 C HN 0.516 nan 8.230 nan 0.000 0.549 312 T N 8.094 122.630 114.554 -0.030 0.000 2.797 312 T HA 0.527 4.877 4.350 0.000 0.000 0.279 312 T C -0.334 174.380 174.700 0.023 0.000 0.991 312 T CA -0.120 61.991 62.100 0.019 0.000 0.979 312 T CB 1.264 70.127 68.868 -0.008 0.000 0.943 312 T HN 0.797 nan 8.240 nan 0.000 0.444 313 M N 2.956 122.624 119.600 0.113 0.000 2.598 313 M HA 0.657 5.137 4.480 0.000 0.000 0.317 313 M C -1.368 175.069 176.300 0.230 0.000 1.179 313 M CA -0.960 54.405 55.300 0.109 0.000 0.936 313 M CB 2.014 34.660 32.600 0.077 0.000 1.713 313 M HN 0.348 nan 8.290 nan 0.000 0.460 314 L N 3.034 124.350 121.223 0.155 0.000 2.446 314 L HA 0.674 5.014 4.340 0.000 0.000 0.268 314 L C -1.710 175.171 176.870 0.019 0.000 0.975 314 L CA -0.424 54.505 54.840 0.149 0.000 0.848 314 L CB 1.685 43.873 42.059 0.215 0.000 1.225 314 L HN 0.468 nan 8.230 nan 0.000 0.410 315 V N 4.365 124.266 119.914 -0.021 0.000 2.540 315 V HA 0.585 4.705 4.120 0.000 0.000 0.302 315 V C -0.748 175.158 176.094 -0.313 0.000 1.035 315 V CA -0.612 61.644 62.300 -0.072 0.000 0.873 315 V CB 1.960 33.837 31.823 0.089 0.000 0.992 315 V HN 0.802 nan 8.190 nan 0.000 0.428 316 N N 3.789 122.236 118.700 -0.421 0.000 2.664 316 N HA 0.607 5.347 4.740 0.000 0.000 0.257 316 N C 0.568 175.880 175.510 -0.331 0.000 1.108 316 N CA 0.368 52.910 53.050 -0.847 0.000 0.822 316 N CB 1.683 39.470 38.487 -1.168 0.000 1.199 316 N HN 1.018 nan 8.380 nan 0.000 0.529 317 G N 2.493 111.256 108.800 -0.061 0.000 2.574 317 G HA2 -0.428 3.532 3.960 0.000 0.000 0.301 317 G HA3 -0.428 3.532 3.960 0.000 0.000 0.301 317 G C 0.592 175.320 174.900 -0.287 0.000 1.166 317 G CA 0.879 45.968 45.100 -0.018 0.000 0.971 317 G HN 0.586 nan 8.290 nan 0.000 0.542 318 D N 0.981 121.131 120.400 -0.416 0.000 2.346 318 D HA 0.134 4.774 4.640 0.000 0.000 0.206 318 D C 0.703 176.840 176.300 -0.272 0.000 1.001 318 D CA 0.878 54.424 54.000 -0.756 0.000 0.871 318 D CB -0.184 40.177 40.800 -0.732 0.000 0.943 318 D HN 0.451 nan 8.370 nan 0.000 0.518 319 D N 0.638 120.949 120.400 -0.147 0.000 2.358 319 D HA 0.170 4.810 4.640 0.000 0.000 0.258 319 D C -0.897 175.375 176.300 -0.046 0.000 1.223 319 D CA -0.318 53.646 54.000 -0.061 0.000 0.886 319 D CB 0.619 41.377 40.800 -0.069 0.000 1.120 319 D HN 0.062 nan 8.370 nan 0.000 0.482 320 L N 5.220 126.467 121.223 0.040 0.000 2.341 320 L HA 0.494 4.834 4.340 0.000 0.000 0.278 320 L C -1.459 175.408 176.870 -0.004 0.000 1.005 320 L CA -0.679 54.194 54.840 0.055 0.000 0.818 320 L CB 1.899 44.065 42.059 0.179 0.000 1.259 320 L HN 0.137 nan 8.230 nan 0.000 0.418 321 V N 6.105 125.968 119.914 -0.085 0.000 2.638 321 V HA 0.724 4.844 4.120 0.000 0.000 0.306 321 V C -1.254 174.661 176.094 -0.299 0.000 1.052 321 V CA -0.388 61.790 62.300 -0.204 0.000 0.885 321 V CB 2.319 34.063 31.823 -0.132 0.000 0.999 321 V HN 0.580 nan 8.190 nan 0.000 0.424 322 V N 7.654 127.190 119.914 -0.629 0.000 2.513 322 V HA 0.604 4.724 4.120 0.000 0.000 0.299 322 V C -0.281 175.569 176.094 -0.406 0.000 1.035 322 V CA -0.500 61.452 62.300 -0.580 0.000 0.889 322 V CB 1.781 33.053 31.823 -0.918 0.000 0.988 322 V HN 0.759 nan 8.190 nan 0.000 0.440 323 I N 4.613 125.061 120.570 -0.204 0.000 2.447 323 I HA 0.670 4.840 4.170 0.000 0.000 0.287 323 I C -0.097 175.944 176.117 -0.127 0.000 1.023 323 I CA -0.277 60.950 61.300 -0.122 0.000 1.083 323 I CB 1.614 39.587 38.000 -0.047 0.000 1.245 323 I HN 0.859 nan 8.210 nan 0.000 0.434 324 C N 2.040 121.264 119.300 -0.126 0.000 3.336 324 C HA 0.596 5.057 4.460 0.000 0.000 0.352 324 C C -0.466 174.444 174.990 -0.134 0.000 1.567 324 C CA -0.969 57.987 59.018 -0.103 0.000 1.328 324 C CB 1.680 29.395 27.740 -0.043 0.000 1.922 324 C HN 0.615 nan 8.230 nan 0.000 0.439 325 E N 1.603 121.746 120.200 -0.095 0.000 2.316 325 E HA 0.267 4.617 4.350 0.000 0.000 0.275 325 E C 0.018 176.588 176.600 -0.050 0.000 1.029 325 E CA 0.450 56.796 56.400 -0.090 0.000 0.871 325 E CB 1.489 31.149 29.700 -0.065 0.000 1.022 325 E HN 0.683 nan 8.360 nan 0.000 0.418 326 S N 1.408 117.087 115.700 -0.035 0.000 2.549 326 S HA 0.273 4.744 4.470 0.000 0.000 0.279 326 S C 0.459 175.071 174.600 0.019 0.000 1.321 326 S CA -0.067 58.156 58.200 0.037 0.000 1.054 326 S CB 0.530 63.804 63.200 0.123 0.000 0.899 326 S HN 0.528 nan 8.310 nan 0.000 0.497 327 A N 3.616 126.453 122.820 0.029 0.000 2.500 327 A HA 0.632 4.953 4.320 0.000 0.000 0.267 327 A C 0.887 178.479 177.584 0.012 0.000 1.290 327 A CA 0.176 52.220 52.037 0.011 0.000 0.928 327 A CB -0.959 18.045 19.000 0.006 0.000 1.066 327 A HN 1.811 nan 8.150 nan 0.000 0.516 328 G N -1.076 107.737 108.800 0.021 0.000 2.788 328 G HA2 0.011 3.972 3.960 0.000 0.000 0.686 328 G HA3 0.011 3.972 3.960 0.000 0.000 0.686 328 G C 0.557 175.471 174.900 0.024 0.000 1.147 328 G CA 0.111 45.210 45.100 -0.002 0.000 0.755 328 G HN 1.100 nan 8.290 nan 0.000 0.634 329 T N -1.047 113.491 114.554 -0.027 0.000 2.685 329 T HA -0.339 4.011 4.350 0.000 0.000 0.268 329 T C 2.145 176.879 174.700 0.057 0.000 1.034 329 T CA 2.642 64.746 62.100 0.008 0.000 1.149 329 T CB -0.268 68.533 68.868 -0.112 0.000 0.860 329 T HN 1.443 nan 8.240 nan 0.000 0.449 330 Q N 0.130 119.941 119.800 0.017 0.000 2.356 330 Q HA 0.225 4.566 4.340 0.000 0.000 0.205 330 Q C 1.983 177.989 176.000 0.010 0.000 0.901 330 Q CA 0.082 55.894 55.803 0.015 0.000 0.938 330 Q CB 0.175 28.914 28.738 0.003 0.000 1.081 330 Q HN 0.310 nan 8.270 nan 0.000 0.517 331 E N 1.441 121.648 120.200 0.012 0.000 2.158 331 E HA -0.119 4.231 4.350 0.000 0.000 0.191 331 E C 1.018 177.621 176.600 0.005 0.000 0.982 331 E CA 0.904 57.308 56.400 0.006 0.000 0.823 331 E CB 0.102 29.805 29.700 0.005 0.000 0.766 331 E HN 0.506 nan 8.360 nan 0.000 0.468 332 D N 1.006 121.421 120.400 0.025 0.000 2.117 332 D HA -0.122 4.518 4.640 0.000 0.000 0.197 332 D C 1.845 178.120 176.300 -0.041 0.000 0.987 332 D CA 1.436 55.439 54.000 0.005 0.000 0.829 332 D CB -0.268 40.578 40.800 0.076 0.000 0.961 332 D HN 0.133 nan 8.370 nan 0.000 0.460 333 A N 0.974 123.789 122.820 -0.009 0.000 1.978 333 A HA -0.061 4.259 4.320 0.000 0.000 0.220 333 A C 2.290 179.852 177.584 -0.037 0.000 1.170 333 A CA 2.199 54.219 52.037 -0.028 0.000 0.636 333 A CB -0.579 18.421 19.000 -0.000 0.000 0.810 333 A HN 0.250 nan 8.150 nan 0.000 0.448 334 A N -1.039 121.768 122.820 -0.023 0.000 1.897 334 A HA 0.003 4.323 4.320 0.000 0.000 0.215 334 A C 2.437 180.006 177.584 -0.025 0.000 1.181 334 A CA 1.807 53.832 52.037 -0.019 0.000 0.620 334 A CB -0.855 18.139 19.000 -0.010 0.000 0.821 334 A HN 0.416 nan 8.150 nan 0.000 0.443 335 S N -0.011 115.668 115.700 -0.034 0.000 2.359 335 S HA -0.122 4.348 4.470 0.000 0.000 0.224 335 S C 1.808 176.378 174.600 -0.050 0.000 1.035 335 S CA 1.600 59.779 58.200 -0.035 0.000 1.018 335 S CB -0.449 62.724 63.200 -0.044 0.000 0.876 335 S HN 0.516 nan 8.310 nan 0.000 0.448 336 L N 0.525 121.662 121.223 -0.142 0.000 2.217 336 L HA -0.006 4.335 4.340 0.000 0.000 0.211 336 L C 2.566 179.419 176.870 -0.028 0.000 1.107 336 L CA 0.988 55.694 54.840 -0.223 0.000 0.783 336 L CB -0.554 41.232 42.059 -0.456 0.000 0.919 336 L HN 0.234 nan 8.230 nan 0.000 0.442 337 R N -0.208 120.280 120.500 -0.021 0.000 2.115 337 R HA -0.073 4.267 4.340 0.000 0.000 0.226 337 R C 2.272 178.584 176.300 0.019 0.000 1.100 337 R CA 0.915 57.021 56.100 0.009 0.000 0.980 337 R CB -0.199 30.097 30.300 -0.007 0.000 0.875 337 R HN 0.200 nan 8.270 nan 0.000 0.445 338 V N 0.529 120.453 119.914 0.017 0.000 2.379 338 V HA -0.218 3.902 4.120 0.000 0.000 0.245 338 V C 1.890 177.988 176.094 0.006 0.000 1.044 338 V CA 1.507 63.808 62.300 0.002 0.000 1.036 338 V CB -0.609 31.216 31.823 0.004 0.000 0.664 338 V HN 0.184 nan 8.190 nan 0.000 0.453 339 F N 1.841 121.735 119.950 -0.093 0.000 2.065 339 F HA -0.290 4.238 4.527 0.000 0.000 0.298 339 F C 2.506 178.240 175.800 -0.109 0.000 1.112 339 F CA 2.572 60.514 58.000 -0.098 0.000 1.212 339 F CB -0.650 38.297 39.000 -0.089 0.000 0.975 339 F HN 0.123 nan 8.300 nan 0.000 0.476 340 T N -0.139 114.501 114.554 0.144 0.000 2.720 340 T HA -0.234 4.116 4.350 0.000 0.000 0.268 340 T C 1.735 176.413 174.700 -0.036 0.000 1.037 340 T CA 1.784 63.960 62.100 0.126 0.000 1.144 340 T CB -0.418 68.586 68.868 0.227 0.000 0.864 340 T HN 0.398 nan 8.240 nan 0.000 0.444 341 E N 0.775 120.936 120.200 -0.066 0.000 2.058 341 E HA -0.117 4.234 4.350 0.000 0.000 0.194 341 E C 2.547 179.006 176.600 -0.235 0.000 0.997 341 E CA 1.087 57.419 56.400 -0.113 0.000 0.801 341 E CB -0.235 29.413 29.700 -0.087 0.000 0.746 341 E HN 0.500 nan 8.360 nan 0.000 0.450 342 A N 1.100 123.714 122.820 -0.342 0.000 1.858 342 A HA -0.210 4.110 4.320 0.000 0.000 0.216 342 A C 2.148 179.241 177.584 -0.819 0.000 1.190 342 A CA 1.446 53.107 52.037 -0.626 0.000 0.617 342 A CB -0.420 18.238 19.000 -0.571 0.000 0.827 342 A HN 0.143 nan 8.150 nan 0.000 0.443 343 M N -0.085 119.163 119.600 -0.587 0.000 2.144 343 M HA -0.145 4.335 4.480 0.000 0.000 0.260 343 M C 2.135 178.353 176.300 -0.136 0.000 1.067 343 M CA 2.169 57.263 55.300 -0.344 0.000 1.095 343 M CB -1.966 30.341 32.600 -0.488 0.000 1.365 343 M HN 0.483 nan 8.290 nan 0.000 0.406 344 T N -0.463 114.011 114.554 -0.133 0.000 2.857 344 T HA -0.061 4.290 4.350 0.000 0.000 0.266 344 T C 1.983 176.627 174.700 -0.093 0.000 1.048 344 T CA 0.902 62.966 62.100 -0.060 0.000 1.139 344 T CB -0.122 68.720 68.868 -0.043 0.000 0.874 344 T HN 0.374 nan 8.240 nan 0.000 0.455 345 R N 0.035 120.417 120.500 -0.196 0.000 2.115 345 R HA -0.032 4.308 4.340 0.000 0.000 0.230 345 R C 1.386 177.646 176.300 -0.067 0.000 1.111 345 R CA 0.975 56.968 56.100 -0.177 0.000 0.976 345 R CB -0.197 29.936 30.300 -0.279 0.000 0.870 345 R HN 0.401 nan 8.270 nan 0.000 0.445 346 Y N 0.336 120.576 120.300 -0.100 0.000 2.477 346 Y HA 0.076 4.626 4.550 0.000 0.000 0.303 346 Y C 0.730 176.575 175.900 -0.092 0.000 1.202 346 Y CA -0.390 57.639 58.100 -0.119 0.000 1.282 346 Y CB -0.471 37.935 38.460 -0.090 0.000 1.071 346 Y HN -0.051 nan 8.280 nan 0.000 0.510 347 S N 0.395 116.135 115.700 0.066 0.000 3.727 347 S HA -0.048 4.422 4.470 0.000 0.000 0.444 347 S C -0.124 174.494 174.600 0.030 0.000 0.867 347 S CA 0.486 58.710 58.200 0.040 0.000 1.324 347 S CB -1.357 61.858 63.200 0.024 0.000 0.890 347 S HN 0.886 nan 8.310 nan 0.000 0.599 348 A N 2.489 125.341 122.820 0.053 0.000 3.208 348 A HA 0.579 4.899 4.320 0.000 0.000 0.252 348 A C -2.853 174.848 177.584 0.194 0.000 1.225 348 A CA -0.578 51.518 52.037 0.098 0.000 0.980 348 A CB 0.712 19.786 19.000 0.123 0.000 1.414 348 A HN 0.446 nan 8.150 nan 0.000 0.721 349 P HA 0.413 nan 4.420 nan 0.000 0.276 349 P C -2.724 174.636 177.300 0.100 0.000 1.252 349 P CA -1.311 61.853 63.100 0.107 0.000 0.802 349 P CB 0.299 31.988 31.700 -0.019 0.000 1.035 350 P HA 0.083 nan 4.420 nan 0.000 0.276 350 P C 0.567 177.802 177.300 -0.109 0.000 1.244 350 P CA 0.050 63.042 63.100 -0.179 0.000 0.801 350 P CB 0.781 32.371 31.700 -0.184 0.000 1.006 351 G N 1.183 109.912 108.800 -0.119 0.000 2.417 351 G HA2 -0.002 3.959 3.960 0.000 0.000 0.212 351 G HA3 -0.002 3.959 3.960 0.000 0.000 0.212 351 G C 0.023 174.884 174.900 -0.065 0.000 1.187 351 G CA 0.313 45.374 45.100 -0.064 0.000 0.804 351 G HN 0.478 nan 8.290 nan 0.000 0.534 352 D N 0.795 121.145 120.400 -0.083 0.000 2.248 352 D HA 0.390 5.030 4.640 0.000 0.000 0.246 352 D C -2.666 173.588 176.300 -0.076 0.000 1.027 352 D CA -1.245 52.718 54.000 -0.062 0.000 0.853 352 D CB 2.003 42.777 40.800 -0.043 0.000 1.243 352 D HN -0.044 nan 8.370 nan 0.000 0.462 353 P HA 0.141 nan 4.420 nan 0.000 0.268 353 P C -2.418 174.877 177.300 -0.008 0.000 1.205 353 P CA -0.894 62.194 63.100 -0.019 0.000 0.771 353 P CB -0.239 31.456 31.700 -0.009 0.000 0.858 354 P HA 0.128 nan 4.420 nan 0.000 0.282 354 P C -0.775 176.503 177.300 -0.036 0.000 1.274 354 P CA -0.067 63.065 63.100 0.053 0.000 0.770 354 P CB 0.656 32.460 31.700 0.173 0.000 0.867 355 Q N 4.508 124.311 119.800 0.005 0.000 2.257 355 Q HA 0.351 4.691 4.340 0.000 0.000 0.255 355 Q C -2.131 173.860 176.000 -0.013 0.000 0.920 355 Q CA -1.961 53.834 55.803 -0.013 0.000 0.927 355 Q CB 1.221 29.968 28.738 0.015 0.000 1.229 355 Q HN 0.417 nan 8.270 nan 0.000 0.433 356 P HA 0.162 nan 4.420 nan 0.000 0.276 356 P C -0.326 176.829 177.300 -0.242 0.000 1.230 356 P CA -0.054 62.957 63.100 -0.147 0.000 0.776 356 P CB 1.284 32.876 31.700 -0.180 0.000 0.888 357 E N 1.758 121.772 120.200 -0.311 0.000 2.263 357 E HA 0.302 4.652 4.350 0.000 0.000 0.264 357 E C -0.480 175.850 176.600 -0.449 0.000 0.923 357 E CA -0.487 55.759 56.400 -0.256 0.000 0.802 357 E CB 1.426 31.105 29.700 -0.035 0.000 1.228 357 E HN 0.440 nan 8.360 nan 0.000 0.417 358 Y N -0.902 119.559 120.300 0.267 0.000 2.610 358 Y HA 0.186 4.736 4.550 0.000 0.000 0.254 358 Y C 0.146 176.303 175.900 0.429 0.000 1.110 358 Y CA -0.503 57.823 58.100 0.376 0.000 1.238 358 Y CB 1.176 39.742 38.460 0.176 0.000 1.322 358 Y HN 0.211 nan 8.280 nan 0.000 0.547 359 D N 1.203 121.764 120.400 0.268 0.000 2.461 359 D HA 0.128 4.768 4.640 0.000 0.000 0.240 359 D C 0.912 177.000 176.300 -0.355 0.000 1.094 359 D CA -0.242 53.764 54.000 0.010 0.000 0.868 359 D CB 1.518 42.334 40.800 0.027 0.000 1.062 359 D HN 0.153 nan 8.370 nan 0.000 0.530 360 L N 4.539 125.201 121.223 -0.935 0.000 2.021 360 L HA -0.182 4.158 4.340 0.000 0.000 0.215 360 L C 1.540 178.074 176.870 -0.560 0.000 1.074 360 L CA 1.987 56.111 54.840 -1.193 0.000 0.760 360 L CB -0.368 40.723 42.059 -1.613 0.000 0.889 360 L HN 0.471 nan 8.230 nan 0.000 0.433 361 E N -0.620 119.349 120.200 -0.385 0.000 2.510 361 E HA -0.154 4.196 4.350 0.000 0.000 0.202 361 E C 1.672 178.174 176.600 -0.163 0.000 1.072 361 E CA 0.766 57.029 56.400 -0.228 0.000 0.883 361 E CB -0.211 29.403 29.700 -0.144 0.000 0.818 361 E HN 0.591 nan 8.360 nan 0.000 0.548 362 L N 0.425 121.550 121.223 -0.163 0.000 2.858 362 L HA 0.267 4.607 4.340 0.000 0.000 0.251 362 L C 0.566 177.380 176.870 -0.094 0.000 1.149 362 L CA -0.297 54.485 54.840 -0.097 0.000 0.955 362 L CB 0.466 42.496 42.059 -0.049 0.000 1.289 362 L HN 0.018 nan 8.230 nan 0.000 0.542 363 I N 0.822 121.307 120.570 -0.143 0.000 2.436 363 I HA 0.023 4.193 4.170 0.000 0.000 0.289 363 I C 0.202 176.264 176.117 -0.093 0.000 1.083 363 I CA 0.507 61.741 61.300 -0.110 0.000 1.372 363 I CB 0.934 38.846 38.000 -0.147 0.000 1.408 363 I HN -0.041 nan 8.210 nan 0.000 0.516 364 T N 5.566 120.088 114.554 -0.053 0.000 2.738 364 T HA 0.369 4.719 4.350 0.000 0.000 0.298 364 T C -0.069 174.617 174.700 -0.024 0.000 0.962 364 T CA -0.569 61.508 62.100 -0.037 0.000 0.972 364 T CB 0.461 69.315 68.868 -0.024 0.000 0.928 364 T HN 0.721 nan 8.240 nan 0.000 0.474 365 S N 1.103 116.788 115.700 -0.025 0.000 2.538 365 S HA 0.422 4.892 4.470 0.000 0.000 0.288 365 S C 0.265 174.869 174.600 0.007 0.000 1.108 365 S CA -0.806 57.383 58.200 -0.019 0.000 0.971 365 S CB 0.794 63.967 63.200 -0.045 0.000 1.041 365 S HN 0.822 nan 8.310 nan 0.000 0.483 366 C N 2.211 121.520 119.300 0.015 0.000 4.268 366 C HA -0.177 4.284 4.460 0.000 0.000 0.299 366 C C 1.482 176.537 174.990 0.108 0.000 1.429 366 C CA 0.801 59.854 59.018 0.057 0.000 2.018 366 C CB -3.241 24.531 27.740 0.052 0.000 1.277 366 C HN 1.580 nan 8.230 nan 0.000 0.767 367 S N -2.232 113.514 115.700 0.077 0.000 2.981 367 S HA -0.203 4.267 4.470 0.000 0.000 0.274 367 S C 0.320 174.958 174.600 0.064 0.000 1.297 367 S CA 1.476 59.720 58.200 0.073 0.000 1.266 367 S CB -0.813 62.452 63.200 0.108 0.000 1.542 367 S HN 1.030 nan 8.310 nan 0.000 0.674 368 S N 1.897 117.644 115.700 0.078 0.000 2.634 368 S HA 0.773 5.244 4.470 0.000 0.000 0.296 368 S C -0.479 174.128 174.600 0.012 0.000 1.104 368 S CA -0.877 57.376 58.200 0.088 0.000 0.920 368 S CB 1.783 65.115 63.200 0.219 0.000 1.111 368 S HN 0.576 nan 8.310 nan 0.000 0.493 369 N N -0.723 117.966 118.700 -0.019 0.000 2.329 369 N HA 0.386 5.126 4.740 0.000 0.000 0.282 369 N C -1.438 173.991 175.510 -0.135 0.000 1.198 369 N CA -0.606 52.391 53.050 -0.089 0.000 0.790 369 N CB 1.014 39.439 38.487 -0.103 0.000 1.579 369 N HN 0.320 nan 8.380 nan 0.000 0.475 370 V N 0.604 120.406 119.914 -0.186 0.000 2.637 370 V HA 0.299 4.419 4.120 0.000 0.000 0.296 370 V C 0.685 176.632 176.094 -0.245 0.000 1.046 370 V CA 0.145 62.310 62.300 -0.224 0.000 1.066 370 V CB 0.765 32.432 31.823 -0.259 0.000 0.968 370 V HN 0.843 nan 8.190 nan 0.000 0.483 371 S N 2.956 118.437 115.700 -0.364 0.000 2.740 371 S HA 0.818 5.289 4.470 0.000 0.000 0.300 371 S C -1.140 173.364 174.600 -0.160 0.000 1.147 371 S CA -0.505 57.509 58.200 -0.310 0.000 0.871 371 S CB 2.076 65.009 63.200 -0.445 0.000 1.173 371 S HN 0.628 nan 8.310 nan 0.000 0.510 372 V N 0.878 120.798 119.914 0.010 0.000 2.789 372 V HA 0.969 5.089 4.120 0.000 0.000 0.311 372 V C -0.378 175.728 176.094 0.020 0.000 1.073 372 V CA 0.264 62.560 62.300 -0.007 0.000 0.921 372 V CB 1.280 32.975 31.823 -0.212 0.000 1.009 372 V HN 1.259 nan 8.190 nan 0.000 0.426 373 A N 4.581 127.275 122.820 -0.210 0.000 2.535 373 A HA 0.883 5.203 4.320 0.000 0.000 0.296 373 A C -1.410 175.683 177.584 -0.819 0.000 1.248 373 A CA -0.604 51.117 52.037 -0.527 0.000 0.686 373 A CB 1.770 20.363 19.000 -0.678 0.000 1.315 373 A HN 0.923 nan 8.150 nan 0.000 0.460 374 H N 0.566 119.301 119.070 -0.559 0.000 2.600 374 H HA 0.386 4.942 4.556 0.000 0.000 0.357 374 H C -0.961 174.009 175.328 -0.596 0.000 1.106 374 H CA -0.386 55.330 56.048 -0.553 0.000 1.193 374 H CB 1.815 31.217 29.762 -0.601 0.000 1.594 374 H HN 0.908 nan 8.280 nan 0.000 0.526 375 D N 1.221 121.515 120.400 -0.176 0.000 2.403 375 D HA 0.143 4.784 4.640 0.000 0.000 0.278 375 D C 1.362 177.739 176.300 0.129 0.000 1.230 375 D CA -0.314 53.657 54.000 -0.049 0.000 1.062 375 D CB 0.137 40.922 40.800 -0.025 0.000 1.119 375 D HN 0.429 nan 8.370 nan 0.000 0.557 376 A N -0.261 122.640 122.820 0.134 0.000 1.908 376 A HA -0.144 4.177 4.320 0.000 0.000 0.218 376 A C 2.211 179.870 177.584 0.124 0.000 1.181 376 A CA 2.143 54.266 52.037 0.143 0.000 0.627 376 A CB -1.048 18.005 19.000 0.087 0.000 0.818 376 A HN 0.494 nan 8.150 nan 0.000 0.445 377 S N -1.767 113.984 115.700 0.085 0.000 2.515 377 S HA 0.277 4.747 4.470 0.000 0.000 0.231 377 S C 1.570 176.209 174.600 0.064 0.000 0.987 377 S CA 1.161 59.396 58.200 0.059 0.000 0.936 377 S CB -0.071 63.153 63.200 0.039 0.000 0.766 377 S HN 1.673 nan 8.310 nan 0.000 0.528 378 G N 1.478 110.338 108.800 0.099 0.000 2.194 378 G HA2 -0.283 3.677 3.960 0.000 0.000 0.236 378 G HA3 -0.283 3.677 3.960 0.000 0.000 0.236 378 G C 0.120 175.074 174.900 0.090 0.000 0.987 378 G CA 0.132 45.273 45.100 0.068 0.000 0.635 378 G HN 0.521 nan 8.290 nan 0.000 0.520 379 K N 1.350 121.787 120.400 0.061 0.000 2.451 379 K HA 0.311 4.631 4.320 0.000 0.000 0.280 379 K C 0.727 177.324 176.600 -0.006 0.000 1.020 379 K CA -0.379 55.927 56.287 0.032 0.000 1.008 379 K CB 0.182 32.684 32.500 0.003 0.000 0.917 379 K HN 0.319 nan 8.250 nan 0.000 0.478 380 R N 2.670 123.138 120.500 -0.053 0.000 2.421 380 R HA 0.065 4.405 4.340 0.000 0.000 0.305 380 R C -0.581 175.509 176.300 -0.351 0.000 1.039 380 R CA -0.129 55.793 56.100 -0.296 0.000 1.003 380 R CB 0.902 31.019 30.300 -0.305 0.000 0.959 380 R HN 0.371 nan 8.270 nan 0.000 0.427 381 V N 5.870 125.544 119.914 -0.400 0.000 2.531 381 V HA 0.346 4.466 4.120 0.000 0.000 0.301 381 V C -1.226 174.723 176.094 -0.241 0.000 1.034 381 V CA -0.786 61.353 62.300 -0.267 0.000 0.865 381 V CB 1.148 32.883 31.823 -0.147 0.000 0.995 381 V HN 0.585 nan 8.190 nan 0.000 0.424 382 Y N 7.436 127.732 120.300 -0.006 0.000 2.309 382 Y HA 0.607 5.157 4.550 0.000 0.000 0.327 382 Y C 0.108 176.074 175.900 0.110 0.000 1.172 382 Y CA 0.217 58.324 58.100 0.011 0.000 1.280 382 Y CB 0.979 39.404 38.460 -0.058 0.000 1.234 382 Y HN 0.809 nan 8.280 nan 0.000 0.512 383 Y N 0.309 120.673 120.300 0.107 0.000 2.625 383 Y HA 0.694 5.244 4.550 0.000 0.000 0.338 383 Y C -2.237 173.716 175.900 0.088 0.000 1.123 383 Y CA -2.032 56.109 58.100 0.069 0.000 1.046 383 Y CB 0.705 39.184 38.460 0.032 0.000 1.299 383 Y HN 0.456 nan 8.280 nan 0.000 0.464 384 L N 2.087 123.359 121.223 0.080 0.000 2.307 384 L HA 0.764 5.104 4.340 0.000 0.000 0.282 384 L C -0.034 176.962 176.870 0.211 0.000 1.051 384 L CA 0.320 55.190 54.840 0.051 0.000 0.804 384 L CB 1.518 43.660 42.059 0.139 0.000 1.197 384 L HN 1.029 nan 8.230 nan 0.000 0.431 385 T N 4.200 118.811 114.554 0.095 0.000 2.804 385 T HA 0.868 5.219 4.350 0.000 0.000 0.290 385 T C -1.071 173.674 174.700 0.073 0.000 1.099 385 T CA -0.587 61.626 62.100 0.188 0.000 1.011 385 T CB 1.212 70.147 68.868 0.111 0.000 1.291 385 T HN 0.853 nan 8.240 nan 0.000 0.523 386 R N 0.436 120.925 120.500 -0.018 0.000 2.747 386 R HA 0.489 4.829 4.340 0.000 0.000 0.272 386 R C -1.557 174.529 176.300 -0.356 0.000 1.032 386 R CA -1.003 54.984 56.100 -0.189 0.000 0.896 386 R CB 0.445 30.573 30.300 -0.287 0.000 1.253 386 R HN 0.492 nan 8.270 nan 0.000 0.461 387 D N 1.844 122.047 120.400 -0.328 0.000 2.358 387 D HA 0.095 4.735 4.640 0.000 0.000 0.258 387 D C -1.387 174.552 176.300 -0.602 0.000 1.223 387 D CA -1.615 52.155 54.000 -0.385 0.000 0.886 387 D CB 1.366 42.036 40.800 -0.216 0.000 1.120 387 D HN 0.335 nan 8.370 nan 0.000 0.482 388 P HA -0.030 nan 4.420 nan 0.000 0.245 388 P C 1.132 178.127 177.300 -0.509 0.000 1.212 388 P CA 0.230 62.651 63.100 -1.131 0.000 0.774 388 P CB 0.312 31.205 31.700 -1.345 0.000 0.999 389 T N -0.263 114.099 114.554 -0.320 0.000 2.652 389 T HA -0.136 4.214 4.350 0.000 0.000 0.267 389 T C 1.834 176.485 174.700 -0.081 0.000 1.039 389 T CA 2.299 64.311 62.100 -0.146 0.000 1.153 389 T CB -1.130 67.690 68.868 -0.080 0.000 0.863 389 T HN 0.196 nan 8.240 nan 0.000 0.428 390 T N 2.172 116.682 114.554 -0.073 0.000 2.737 390 T HA -0.032 4.318 4.350 0.000 0.000 0.265 390 T C -0.557 174.124 174.700 -0.030 0.000 1.038 390 T CA 1.085 63.176 62.100 -0.015 0.000 1.144 390 T CB -1.179 67.719 68.868 0.049 0.000 0.866 390 T HN 0.310 nan 8.240 nan 0.000 0.434 391 P HA -0.050 nan 4.420 nan 0.000 0.217 391 P C 1.356 178.712 177.300 0.092 0.000 1.151 391 P CA 1.078 64.202 63.100 0.040 0.000 0.849 391 P CB -0.147 31.567 31.700 0.022 0.000 0.787 392 L N -2.014 119.226 121.223 0.028 0.000 2.209 392 L HA 0.027 4.367 4.340 0.000 0.000 0.207 392 L C 2.430 179.354 176.870 0.089 0.000 1.094 392 L CA 0.922 55.802 54.840 0.066 0.000 0.790 392 L CB -0.958 41.100 42.059 -0.001 0.000 0.932 392 L HN -0.081 nan 8.230 nan 0.000 0.447 393 A N 0.509 123.369 122.820 0.067 0.000 1.933 393 A HA -0.187 4.134 4.320 0.000 0.000 0.218 393 A C 2.385 180.045 177.584 0.128 0.000 1.175 393 A CA 1.430 53.525 52.037 0.096 0.000 0.628 393 A CB -0.364 18.673 19.000 0.062 0.000 0.814 393 A HN 0.329 nan 8.150 nan 0.000 0.444 394 R N -0.788 119.765 120.500 0.089 0.000 2.119 394 R HA 0.091 4.431 4.340 0.000 0.000 0.222 394 R C 2.404 178.857 176.300 0.255 0.000 1.088 394 R CA 0.901 57.063 56.100 0.104 0.000 0.984 394 R CB -0.363 29.936 30.300 -0.003 0.000 0.884 394 R HN 0.481 nan 8.270 nan 0.000 0.447 395 A N 1.435 124.432 122.820 0.295 0.000 1.972 395 A HA -0.071 4.250 4.320 0.000 0.000 0.219 395 A C 2.323 180.160 177.584 0.421 0.000 1.169 395 A CA 1.564 53.901 52.037 0.500 0.000 0.635 395 A CB -0.409 18.908 19.000 0.528 0.000 0.810 395 A HN 0.365 nan 8.150 nan 0.000 0.446 396 A N -1.483 121.491 122.820 0.257 0.000 1.930 396 A HA -0.145 4.175 4.320 0.000 0.000 0.217 396 A C 2.070 179.776 177.584 0.205 0.000 1.175 396 A CA 1.232 53.375 52.037 0.177 0.000 0.627 396 A CB -0.718 18.375 19.000 0.156 0.000 0.815 396 A HN 0.821 nan 8.150 nan 0.000 0.443 397 W N 0.926 122.276 121.300 0.084 0.000 2.418 397 W HA -0.081 4.579 4.660 0.000 0.000 0.292 397 W C 1.507 178.074 176.519 0.081 0.000 1.213 397 W CA 1.699 59.076 57.345 0.053 0.000 1.283 397 W CB -0.142 29.331 29.460 0.021 0.000 1.119 397 W HN 0.532 nan 8.180 nan 0.000 0.542 398 E N -0.854 119.605 120.200 0.431 0.000 2.427 398 E HA -0.102 4.248 4.350 0.000 0.000 0.196 398 E C 1.902 178.701 176.600 0.332 0.000 1.028 398 E CA 1.187 57.828 56.400 0.403 0.000 0.864 398 E CB -0.051 29.960 29.700 0.518 0.000 0.813 398 E HN 0.030 nan 8.360 nan 0.000 0.514 399 T N 0.202 114.913 114.554 0.261 0.000 2.904 399 T HA -0.059 4.291 4.350 0.000 0.000 0.267 399 T C 1.739 176.429 174.700 -0.018 0.000 1.059 399 T CA 1.210 63.379 62.100 0.116 0.000 1.137 399 T CB 0.098 69.046 68.868 0.134 0.000 0.879 399 T HN 0.221 nan 8.240 nan 0.000 0.467 400 A N 0.171 122.949 122.820 -0.070 0.000 2.192 400 A HA 0.335 4.655 4.320 0.000 0.000 0.208 400 A C 1.027 178.481 177.584 -0.216 0.000 1.220 400 A CA -0.077 51.861 52.037 -0.166 0.000 0.900 400 A CB 0.522 19.386 19.000 -0.226 0.000 0.937 400 A HN 0.121 nan 8.150 nan 0.000 0.487 401 R N 0.118 120.514 120.500 -0.172 0.000 2.750 401 R HA 0.464 4.804 4.340 0.000 0.000 0.281 401 R C -1.575 174.657 176.300 -0.114 0.000 0.972 401 R CA -0.538 55.483 56.100 -0.131 0.000 0.912 401 R CB 0.980 31.288 30.300 0.013 0.000 1.187 401 R HN 0.466 nan 8.270 nan 0.000 0.464 402 H N 0.340 119.487 119.070 0.128 0.000 2.562 402 H HA 0.320 4.876 4.556 0.000 0.000 0.314 402 H C 0.091 175.490 175.328 0.117 0.000 1.079 402 H CA -0.041 56.084 56.048 0.128 0.000 1.349 402 H CB 1.259 31.073 29.762 0.087 0.000 1.432 402 H HN 0.547 nan 8.280 nan 0.000 0.479 403 T N 0.272 114.951 114.554 0.209 0.000 2.906 403 T HA 0.200 4.551 4.350 0.000 0.000 0.295 403 T C -1.750 172.960 174.700 0.016 0.000 1.061 403 T CA -2.093 60.074 62.100 0.111 0.000 1.000 403 T CB 1.821 70.752 68.868 0.106 0.000 1.103 403 T HN 0.263 nan 8.240 nan 0.000 0.486 404 P HA -0.081 nan 4.420 nan 0.000 0.218 404 P C 0.195 177.379 177.300 -0.193 0.000 1.154 404 P CA 0.880 63.862 63.100 -0.196 0.000 0.872 404 P CB -0.137 31.453 31.700 -0.183 0.000 0.790 405 V N 1.379 121.222 119.914 -0.118 0.000 2.378 405 V HA 0.230 4.350 4.120 0.000 0.000 0.288 405 V C 0.089 176.116 176.094 -0.111 0.000 1.016 405 V CA -0.796 61.433 62.300 -0.118 0.000 0.840 405 V CB 1.381 33.145 31.823 -0.098 0.000 0.994 405 V HN 0.001 nan 8.190 nan 0.000 0.431 406 N N 3.171 121.760 118.700 -0.185 0.000 2.555 406 N HA 0.055 4.795 4.740 0.000 0.000 0.244 406 N C 1.458 176.721 175.510 -0.411 0.000 1.114 406 N CA 0.243 53.111 53.050 -0.304 0.000 0.963 406 N CB 1.632 39.808 38.487 -0.519 0.000 1.276 406 N HN 0.851 nan 8.380 nan 0.000 0.510 407 S N 2.294 117.877 115.700 -0.194 0.000 2.399 407 S HA -0.121 4.349 4.470 0.000 0.000 0.231 407 S C 1.899 176.426 174.600 -0.121 0.000 1.022 407 S CA 0.264 58.393 58.200 -0.118 0.000 0.983 407 S CB -0.420 62.769 63.200 -0.018 0.000 0.803 407 S HN 0.783 nan 8.310 nan 0.000 0.480 408 W N 1.461 122.643 121.300 -0.197 0.000 2.338 408 W HA -0.093 4.567 4.660 0.000 0.000 0.304 408 W C 1.751 178.147 176.519 -0.205 0.000 1.212 408 W CA 0.639 57.796 57.345 -0.313 0.000 1.264 408 W CB -1.177 27.639 29.460 -1.074 0.000 1.142 408 W HN 0.360 nan 8.180 nan 0.000 0.512 409 L N 2.870 123.376 121.223 -1.195 0.000 2.027 409 L HA 0.102 4.442 4.340 0.000 0.000 0.206 409 L C 2.767 179.401 176.870 -0.394 0.000 1.074 409 L CA 2.890 57.132 54.840 -0.997 0.000 0.745 409 L CB -1.481 39.767 42.059 -1.351 0.000 0.898 409 L HN 0.088 nan 8.230 nan 0.000 0.433 410 G N -0.626 107.964 108.800 -0.349 0.000 2.440 410 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 410 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 410 G C 1.503 176.368 174.900 -0.058 0.000 1.154 410 G CA 0.893 45.880 45.100 -0.189 0.000 0.767 410 G HN 0.448 nan 8.290 nan 0.000 0.552 411 N N 0.599 119.320 118.700 0.034 0.000 2.120 411 N HA -0.032 4.708 4.740 0.000 0.000 0.188 411 N C 2.291 177.897 175.510 0.162 0.000 1.024 411 N CA 0.795 53.981 53.050 0.227 0.000 0.852 411 N CB -0.242 38.454 38.487 0.348 0.000 1.003 411 N HN 0.358 nan 8.380 nan 0.000 0.424 412 I N 0.938 121.569 120.570 0.102 0.000 2.226 412 I HA -0.232 3.938 4.170 0.000 0.000 0.245 412 I C 2.037 178.180 176.117 0.044 0.000 1.100 412 I CA 0.845 62.192 61.300 0.078 0.000 1.374 412 I CB -0.192 37.928 38.000 0.200 0.000 1.057 412 I HN 0.058 nan 8.210 nan 0.000 0.413 413 I N 0.029 120.630 120.570 0.053 0.000 2.113 413 I HA -0.308 3.862 4.170 0.000 0.000 0.238 413 I C 2.591 178.799 176.117 0.151 0.000 1.070 413 I CA 1.344 62.712 61.300 0.114 0.000 1.332 413 I CB -0.288 37.767 38.000 0.092 0.000 1.044 413 I HN 0.207 nan 8.210 nan 0.000 0.402 414 M N -0.449 119.148 119.600 -0.006 0.000 2.175 414 M HA -0.144 4.336 4.480 0.000 0.000 0.264 414 M C 1.070 177.199 176.300 -0.286 0.000 1.063 414 M CA 1.807 56.996 55.300 -0.184 0.000 1.119 414 M CB -0.849 31.484 32.600 -0.446 0.000 1.377 414 M HN 0.203 nan 8.290 nan 0.000 0.415 415 Y N -0.598 119.685 120.300 -0.027 0.000 2.736 415 Y HA 0.499 5.049 4.550 0.000 0.000 0.293 415 Y C 1.690 177.337 175.900 -0.422 0.000 1.062 415 Y CA -0.389 57.593 58.100 -0.197 0.000 1.247 415 Y CB -0.997 37.317 38.460 -0.243 0.000 1.200 415 Y HN 0.143 nan 8.280 nan 0.000 0.552 416 A N 0.938 123.542 122.820 -0.360 0.000 1.917 416 A HA -0.152 4.168 4.320 0.000 0.000 0.219 416 A C -0.379 176.909 177.584 -0.494 0.000 1.182 416 A CA 1.609 53.376 52.037 -0.451 0.000 0.633 416 A CB -1.335 17.354 19.000 -0.518 0.000 0.819 416 A HN 0.300 nan 8.150 nan 0.000 0.448 417 P HA 0.013 nan 4.420 nan 0.000 0.233 417 P C 0.617 177.672 177.300 -0.407 0.000 1.167 417 P CA 1.279 64.123 63.100 -0.426 0.000 0.770 417 P CB -0.365 31.141 31.700 -0.324 0.000 0.837 418 T N -2.971 111.346 114.554 -0.396 0.000 2.913 418 T HA 0.196 4.546 4.350 0.000 0.000 0.287 418 T C 1.086 175.363 174.700 -0.705 0.000 1.008 418 T CA -0.762 61.061 62.100 -0.462 0.000 1.067 418 T CB 0.749 69.262 68.868 -0.592 0.000 0.996 418 T HN -0.189 nan 8.240 nan 0.000 0.513 419 L N 2.497 123.209 121.223 -0.853 0.000 1.978 419 L HA -0.065 4.276 4.340 0.000 0.000 0.218 419 L C 2.466 179.013 176.870 -0.538 0.000 1.075 419 L CA 2.115 56.459 54.840 -0.828 0.000 0.767 419 L CB -1.056 40.487 42.059 -0.860 0.000 0.890 419 L HN 0.940 nan 8.230 nan 0.000 0.434 420 W N -0.662 120.423 121.300 -0.358 0.000 2.388 420 W HA 0.009 4.670 4.660 0.000 0.000 0.294 420 W C 2.056 178.425 176.519 -0.250 0.000 1.212 420 W CA 0.950 58.120 57.345 -0.293 0.000 1.271 420 W CB -1.575 27.749 29.460 -0.227 0.000 1.126 420 W HN 0.370 nan 8.180 nan 0.000 0.535 421 A N 1.901 124.225 122.820 -0.827 0.000 1.873 421 A HA -0.133 4.188 4.320 0.000 0.000 0.215 421 A C 2.264 179.645 177.584 -0.337 0.000 1.186 421 A CA 1.849 53.537 52.037 -0.581 0.000 0.616 421 A CB -0.843 17.658 19.000 -0.832 0.000 0.823 421 A HN 0.269 nan 8.150 nan 0.000 0.442 422 R N -1.033 119.187 120.500 -0.467 0.000 2.073 422 R HA -0.027 4.314 4.340 0.000 0.000 0.234 422 R C 2.294 178.321 176.300 -0.455 0.000 1.134 422 R CA 1.851 57.672 56.100 -0.466 0.000 0.952 422 R CB -0.339 29.555 30.300 -0.676 0.000 0.850 422 R HN 0.521 nan 8.270 nan 0.000 0.433 423 M N -0.528 118.716 119.600 -0.594 0.000 2.248 423 M HA -0.008 4.472 4.480 0.000 0.000 0.265 423 M C 1.948 178.160 176.300 -0.147 0.000 1.079 423 M CA 1.455 56.476 55.300 -0.464 0.000 1.150 423 M CB 0.101 32.404 32.600 -0.496 0.000 1.366 423 M HN 0.101 nan 8.290 nan 0.000 0.433 424 I N -0.555 119.775 120.570 -0.400 0.000 2.726 424 I HA -0.111 4.059 4.170 0.000 0.000 0.243 424 I C 2.109 178.052 176.117 -0.289 0.000 1.082 424 I CA 0.380 61.183 61.300 -0.828 0.000 1.447 424 I CB -0.307 37.136 38.000 -0.928 0.000 1.250 424 I HN 0.110 nan 8.210 nan 0.000 0.453 425 L N 0.259 121.475 121.223 -0.012 0.000 2.012 425 L HA -0.247 4.093 4.340 0.000 0.000 0.210 425 L C 2.678 179.826 176.870 0.462 0.000 1.073 425 L CA 1.752 56.778 54.840 0.310 0.000 0.748 425 L CB -0.400 41.849 42.059 0.316 0.000 0.891 425 L HN 0.305 nan 8.230 nan 0.000 0.431 426 M N -1.283 118.534 119.600 0.361 0.000 2.132 426 M HA -0.168 4.312 4.480 0.000 0.000 0.263 426 M C 2.266 179.020 176.300 0.757 0.000 1.065 426 M CA 1.882 57.496 55.300 0.523 0.000 1.122 426 M CB -0.543 32.170 32.600 0.189 0.000 1.365 426 M HN 0.244 nan 8.290 nan 0.000 0.411 427 T N -1.447 113.519 114.554 0.687 0.000 2.777 427 T HA -0.191 4.159 4.350 0.000 0.000 0.266 427 T C 1.647 176.675 174.700 0.546 0.000 1.040 427 T CA 1.659 64.195 62.100 0.728 0.000 1.141 427 T CB -0.432 68.936 68.868 0.832 0.000 0.868 427 T HN 0.448 nan 8.240 nan 0.000 0.444 428 H N 0.208 119.483 119.070 0.342 0.000 2.307 428 H HA 0.064 4.621 4.556 0.000 0.000 0.303 428 H C 1.691 176.907 175.328 -0.186 0.000 1.073 428 H CA 1.474 57.583 56.048 0.102 0.000 1.338 428 H CB -0.368 29.312 29.762 -0.136 0.000 1.389 428 H HN 0.333 nan 8.280 nan 0.000 0.503 429 F N -1.291 118.624 119.950 -0.058 0.000 2.293 429 F HA 0.016 4.544 4.527 0.000 0.000 0.297 429 F C 1.883 177.482 175.800 -0.336 0.000 1.089 429 F CA 0.458 58.159 58.000 -0.498 0.000 1.377 429 F CB -0.410 37.830 39.000 -1.267 0.000 1.051 429 F HN 0.139 nan 8.300 nan 0.000 0.511 430 F N -0.446 119.576 119.950 0.119 0.000 2.234 430 F HA -0.176 4.352 4.527 0.000 0.000 0.299 430 F C 2.742 178.573 175.800 0.051 0.000 1.087 430 F CA 1.437 59.535 58.000 0.164 0.000 1.340 430 F CB -0.743 38.465 39.000 0.347 0.000 1.031 430 F HN -0.081 nan 8.300 nan 0.000 0.500 431 S N 0.516 116.307 115.700 0.152 0.000 2.370 431 S HA -0.200 4.270 4.470 0.000 0.000 0.226 431 S C 2.105 176.666 174.600 -0.066 0.000 1.033 431 S CA 1.596 59.802 58.200 0.011 0.000 1.011 431 S CB -0.505 62.674 63.200 -0.035 0.000 0.852 431 S HN 0.350 nan 8.310 nan 0.000 0.457 432 I N 1.216 121.687 120.570 -0.165 0.000 2.226 432 I HA -0.159 4.011 4.170 0.000 0.000 0.245 432 I C 2.241 178.318 176.117 -0.066 0.000 1.100 432 I CA 1.064 62.263 61.300 -0.169 0.000 1.374 432 I CB -0.351 37.479 38.000 -0.282 0.000 1.057 432 I HN 0.312 nan 8.210 nan 0.000 0.413 433 L N -0.007 121.185 121.223 -0.052 0.000 2.046 433 L HA -0.210 4.130 4.340 0.000 0.000 0.208 433 L C 2.536 179.425 176.870 0.031 0.000 1.077 433 L CA 1.186 56.022 54.840 -0.006 0.000 0.747 433 L CB -0.599 41.426 42.059 -0.056 0.000 0.896 433 L HN 0.256 nan 8.230 nan 0.000 0.432 434 L N 0.005 121.259 121.223 0.052 0.000 1.956 434 L HA -0.276 4.065 4.340 0.000 0.000 0.216 434 L C 2.944 179.826 176.870 0.020 0.000 1.073 434 L CA 1.557 56.428 54.840 0.052 0.000 0.762 434 L CB -0.763 41.328 42.059 0.053 0.000 0.889 434 L HN 0.272 nan 8.230 nan 0.000 0.433 435 A N -0.935 121.883 122.820 -0.003 0.000 1.948 435 A HA -0.244 4.076 4.320 0.000 0.000 0.220 435 A C 2.089 179.673 177.584 0.001 0.000 1.177 435 A CA 1.699 53.729 52.037 -0.012 0.000 0.636 435 A CB -0.388 18.592 19.000 -0.033 0.000 0.815 435 A HN 0.534 nan 8.150 nan 0.000 0.449 436 Q N -0.858 118.948 119.800 0.009 0.000 2.392 436 Q HA 0.049 4.390 4.340 0.000 0.000 0.203 436 Q C -0.447 175.569 176.000 0.026 0.000 0.917 436 Q CA 0.535 56.351 55.803 0.021 0.000 0.939 436 Q CB -0.019 28.740 28.738 0.036 0.000 1.063 436 Q HN 0.804 nan 8.270 nan 0.000 0.516 437 E N 0.784 121.001 120.200 0.029 0.000 2.297 437 E HA -0.243 4.107 4.350 0.000 0.000 0.228 437 E C -0.322 176.303 176.600 0.042 0.000 1.213 437 E CA 0.263 56.685 56.400 0.037 0.000 0.712 437 E CB -1.272 28.446 29.700 0.030 0.000 1.202 437 E HN 0.448 nan 8.360 nan 0.000 0.376 438 Q N -0.178 119.650 119.800 0.047 0.000 2.211 438 Q HA 0.214 4.554 4.340 0.000 0.000 0.301 438 Q C 1.407 177.443 176.000 0.061 0.000 0.884 438 Q CA -0.222 55.613 55.803 0.052 0.000 1.115 438 Q CB 0.437 29.209 28.738 0.056 0.000 1.217 438 Q HN 0.399 nan 8.270 nan 0.000 0.451 439 L N -0.265 120.999 121.223 0.069 0.000 2.275 439 L HA -0.127 4.214 4.340 0.000 0.000 0.215 439 L C 1.729 178.655 176.870 0.093 0.000 1.119 439 L CA 1.144 56.036 54.840 0.088 0.000 0.790 439 L CB 0.181 42.325 42.059 0.141 0.000 0.919 439 L HN 0.225 nan 8.230 nan 0.000 0.443 440 E N -0.206 120.041 120.200 0.079 0.000 2.474 440 E HA 0.006 4.356 4.350 0.000 0.000 0.195 440 E C 0.569 177.207 176.600 0.064 0.000 1.039 440 E CA -0.026 56.418 56.400 0.074 0.000 0.881 440 E CB 0.408 30.146 29.700 0.063 0.000 0.970 440 E HN 0.047 nan 8.360 nan 0.000 0.486 441 K N 0.887 121.324 120.400 0.062 0.000 2.276 441 K HA 0.380 4.700 4.320 0.000 0.000 0.285 441 K C -0.727 175.907 176.600 0.058 0.000 1.062 441 K CA -0.335 55.985 56.287 0.054 0.000 0.918 441 K CB 0.852 33.381 32.500 0.049 0.000 1.055 441 K HN 0.030 nan 8.250 nan 0.000 0.477 442 A N 5.407 128.258 122.820 0.052 0.000 2.477 442 A HA 0.305 4.626 4.320 0.000 0.000 0.246 442 A C -0.458 177.147 177.584 0.035 0.000 1.078 442 A CA -0.219 51.847 52.037 0.049 0.000 0.770 442 A CB 0.090 19.124 19.000 0.056 0.000 1.011 442 A HN 0.772 nan 8.150 nan 0.000 0.494 443 L N 2.310 123.539 121.223 0.010 0.000 2.365 443 L HA 0.340 4.681 4.340 0.000 0.000 0.273 443 L C -0.740 176.097 176.870 -0.056 0.000 1.000 443 L CA -1.029 53.796 54.840 -0.025 0.000 0.819 443 L CB 1.881 43.906 42.059 -0.056 0.000 1.284 443 L HN 0.577 nan 8.230 nan 0.000 0.418 444 D N 1.912 122.283 120.400 -0.049 0.000 2.389 444 D HA 0.339 4.979 4.640 0.000 0.000 0.247 444 D C -0.346 175.882 176.300 -0.120 0.000 1.128 444 D CA 0.193 54.166 54.000 -0.044 0.000 0.884 444 D CB 1.185 41.946 40.800 -0.066 0.000 1.194 444 D HN 0.615 nan 8.370 nan 0.000 0.441 445 C N 1.103 120.341 119.300 -0.104 0.000 3.239 445 C HA 0.581 5.041 4.460 0.000 0.000 0.317 445 C C -1.023 173.922 174.990 -0.075 0.000 1.310 445 C CA -0.875 58.051 59.018 -0.152 0.000 1.371 445 C CB 1.277 28.858 27.740 -0.265 0.000 1.714 445 C HN 0.527 nan 8.230 nan 0.000 0.473 446 Q N 1.262 121.015 119.800 -0.077 0.000 2.293 446 Q HA 0.732 5.073 4.340 0.000 0.000 0.261 446 Q C -1.113 174.857 176.000 -0.051 0.000 0.960 446 Q CA -0.261 55.532 55.803 -0.016 0.000 0.882 446 Q CB 2.048 30.782 28.738 -0.007 0.000 1.275 446 Q HN 0.741 nan 8.270 nan 0.000 0.445 447 I N 2.784 123.347 120.570 -0.012 0.000 2.447 447 I HA 0.153 4.324 4.170 0.000 0.000 0.287 447 I C -0.901 175.238 176.117 0.036 0.000 1.023 447 I CA -0.729 60.476 61.300 -0.158 0.000 1.083 447 I CB 1.204 38.851 38.000 -0.588 0.000 1.245 447 I HN 0.664 nan 8.210 nan 0.000 0.434 448 Y N 5.038 125.377 120.300 0.065 0.000 3.875 448 Y HA -0.279 4.272 4.550 0.000 0.000 0.216 448 Y C 1.490 177.340 175.900 -0.083 0.000 1.148 448 Y CA 1.161 59.253 58.100 -0.013 0.000 1.629 448 Y CB -2.008 36.417 38.460 -0.059 0.000 1.506 448 Y HN 0.965 nan 8.280 nan 0.000 0.629 449 G N -2.337 106.543 108.800 0.134 0.000 2.217 449 G HA2 0.017 3.978 3.960 0.000 0.000 0.246 449 G HA3 0.017 3.978 3.960 0.000 0.000 0.246 449 G C 0.391 175.325 174.900 0.057 0.000 0.990 449 G CA 0.001 45.147 45.100 0.076 0.000 0.627 449 G HN 1.486 nan 8.290 nan 0.000 0.522 450 A N -0.419 122.450 122.820 0.080 0.000 2.327 450 A HA 0.645 4.965 4.320 0.000 0.000 0.283 450 A C 0.633 178.073 177.584 -0.241 0.000 1.127 450 A CA 0.404 52.359 52.037 -0.137 0.000 0.810 450 A CB 0.894 19.811 19.000 -0.138 0.000 1.066 450 A HN 1.214 nan 8.150 nan 0.000 0.492 451 C N 2.126 121.212 119.300 -0.357 0.000 2.452 451 C HA 0.691 5.152 4.460 0.000 0.000 0.379 451 C C -0.923 173.705 174.990 -0.603 0.000 1.275 451 C CA -0.099 58.794 59.018 -0.208 0.000 2.056 451 C CB -1.115 26.720 27.740 0.158 0.000 2.506 451 C HN 0.673 nan 8.230 nan 0.000 0.560 452 Y N 2.310 122.444 120.300 -0.276 0.000 2.457 452 Y HA 0.369 4.919 4.550 0.000 0.000 0.343 452 Y C 0.245 176.017 175.900 -0.214 0.000 0.994 452 Y CA -0.397 57.473 58.100 -0.384 0.000 1.031 452 Y CB 1.685 39.840 38.460 -0.509 0.000 1.246 452 Y HN 0.552 nan 8.280 nan 0.000 0.449 453 S N 4.875 120.557 115.700 -0.030 0.000 2.439 453 S HA 0.625 5.095 4.470 0.000 0.000 0.282 453 S C -0.877 173.755 174.600 0.053 0.000 1.170 453 S CA -0.420 57.812 58.200 0.054 0.000 1.054 453 S CB -0.385 62.882 63.200 0.111 0.000 0.956 453 S HN 0.487 nan 8.310 nan 0.000 0.490 454 I N 4.078 124.663 120.570 0.026 0.000 2.498 454 I HA 0.371 4.541 4.170 0.000 0.000 0.290 454 I C -0.244 175.894 176.117 0.035 0.000 1.032 454 I CA -0.666 60.657 61.300 0.039 0.000 1.073 454 I CB 1.995 39.987 38.000 -0.014 0.000 1.251 454 I HN 0.629 nan 8.210 nan 0.000 0.426 455 E N 6.953 127.196 120.200 0.071 0.000 2.229 455 E HA 0.226 4.577 4.350 0.000 0.000 0.283 455 E C -1.746 174.917 176.600 0.106 0.000 1.030 455 E CA -1.454 54.994 56.400 0.080 0.000 0.836 455 E CB 1.225 30.977 29.700 0.087 0.000 1.068 455 E HN 0.338 nan 8.360 nan 0.000 0.401 456 P HA -0.181 nan 4.420 nan 0.000 0.218 456 P C 0.773 178.264 177.300 0.318 0.000 1.146 456 P CA 1.081 64.278 63.100 0.161 0.000 0.813 456 P CB 0.230 31.938 31.700 0.014 0.000 0.778 457 L N -1.043 120.333 121.223 0.255 0.000 2.465 457 L HA -0.087 4.253 4.340 0.000 0.000 0.224 457 L C 1.426 178.414 176.870 0.197 0.000 1.145 457 L CA 0.996 55.997 54.840 0.267 0.000 0.834 457 L CB -0.590 41.586 42.059 0.196 0.000 0.944 457 L HN -0.060 nan 8.230 nan 0.000 0.451 458 D N -0.287 120.213 120.400 0.168 0.000 2.348 458 D HA -0.010 4.631 4.640 0.000 0.000 0.211 458 D C 2.276 178.656 176.300 0.134 0.000 0.998 458 D CA 0.356 54.427 54.000 0.119 0.000 0.873 458 D CB 0.257 41.114 40.800 0.095 0.000 0.925 458 D HN 0.231 nan 8.370 nan 0.000 0.524 459 L N 1.039 122.388 121.223 0.210 0.000 2.021 459 L HA -0.200 4.140 4.340 0.000 0.000 0.215 459 L C -0.503 176.494 176.870 0.210 0.000 1.074 459 L CA 1.683 56.663 54.840 0.233 0.000 0.760 459 L CB -1.409 40.861 42.059 0.353 0.000 0.889 459 L HN 0.084 nan 8.230 nan 0.000 0.433 460 P HA -0.199 nan 4.420 nan 0.000 0.216 460 P C 1.354 178.717 177.300 0.105 0.000 1.153 460 P CA 1.312 64.488 63.100 0.128 0.000 0.858 460 P CB 0.041 31.664 31.700 -0.128 0.000 0.789 461 Q N -0.782 119.025 119.800 0.012 0.000 2.046 461 Q HA -0.092 4.249 4.340 0.000 0.000 0.200 461 Q C 2.221 178.208 176.000 -0.021 0.000 0.975 461 Q CA 1.304 57.090 55.803 -0.028 0.000 0.836 461 Q CB -1.040 27.673 28.738 -0.043 0.000 0.896 461 Q HN 0.247 nan 8.270 nan 0.000 0.428 462 I N 0.111 120.676 120.570 -0.007 0.000 2.163 462 I HA -0.291 3.879 4.170 0.000 0.000 0.243 462 I C 2.039 178.151 176.117 -0.008 0.000 1.085 462 I CA 1.282 62.543 61.300 -0.064 0.000 1.347 462 I CB -0.343 37.663 38.000 0.009 0.000 1.044 462 I HN 0.180 nan 8.210 nan 0.000 0.408 463 I N 0.390 121.021 120.570 0.103 0.000 2.286 463 I HA -0.281 3.889 4.170 0.000 0.000 0.248 463 I C 2.647 178.765 176.117 0.000 0.000 1.115 463 I CA 1.353 62.723 61.300 0.117 0.000 1.392 463 I CB -0.377 37.651 38.000 0.045 0.000 1.065 463 I HN 0.302 nan 8.210 nan 0.000 0.418 464 E N 0.943 121.174 120.200 0.052 0.000 2.077 464 E HA -0.223 4.127 4.350 0.000 0.000 0.193 464 E C 2.365 178.946 176.600 -0.031 0.000 0.989 464 E CA 0.954 57.377 56.400 0.038 0.000 0.800 464 E CB 0.169 29.935 29.700 0.110 0.000 0.746 464 E HN 0.298 nan 8.360 nan 0.000 0.452 465 R N 0.253 120.714 120.500 -0.066 0.000 2.066 465 R HA -0.050 4.290 4.340 0.000 0.000 0.232 465 R C 2.528 178.742 176.300 -0.144 0.000 1.131 465 R CA 0.762 56.797 56.100 -0.109 0.000 0.955 465 R CB -0.666 29.537 30.300 -0.161 0.000 0.851 465 R HN 0.327 nan 8.270 nan 0.000 0.432 466 L N -0.359 120.746 121.223 -0.197 0.000 2.044 466 L HA -0.118 4.222 4.340 0.000 0.000 0.205 466 L C 2.126 178.715 176.870 -0.468 0.000 1.075 466 L CA 1.270 55.894 54.840 -0.361 0.000 0.747 466 L CB -0.444 41.314 42.059 -0.503 0.000 0.903 466 L HN 0.295 nan 8.230 nan 0.000 0.435 467 H N -0.973 118.021 119.070 -0.127 0.000 2.729 467 H HA 0.277 4.834 4.556 0.000 0.000 0.263 467 H C 0.986 176.231 175.328 -0.138 0.000 0.961 467 H CA 0.792 56.753 56.048 -0.146 0.000 1.217 467 H CB 0.944 30.585 29.762 -0.203 0.000 1.447 467 H HN 0.310 nan 8.280 nan 0.000 0.496 468 G N 0.928 109.707 108.800 -0.034 0.000 2.730 468 G HA2 -0.226 3.735 3.960 0.000 0.000 0.686 468 G HA3 -0.226 3.735 3.960 0.000 0.000 0.686 468 G C 0.555 175.423 174.900 -0.054 0.000 1.343 468 G CA -0.172 44.911 45.100 -0.029 0.000 0.826 468 G HN 0.231 nan 8.290 nan 0.000 0.582 469 L N 0.788 122.036 121.223 0.042 0.000 2.353 469 L HA -0.062 4.278 4.340 0.000 0.000 0.220 469 L C 3.080 180.011 176.870 0.102 0.000 1.133 469 L CA 1.902 56.842 54.840 0.168 0.000 0.798 469 L CB -0.316 41.870 42.059 0.213 0.000 0.922 469 L HN 0.806 nan 8.230 nan 0.000 0.445 470 S N 0.028 115.731 115.700 0.006 0.000 2.383 470 S HA -0.255 4.215 4.470 0.000 0.000 0.229 470 S C 2.145 176.686 174.600 -0.098 0.000 1.030 470 S CA 1.348 59.533 58.200 -0.026 0.000 1.002 470 S CB -0.093 63.080 63.200 -0.045 0.000 0.829 470 S HN 0.487 nan 8.310 nan 0.000 0.467 471 A N -0.024 122.654 122.820 -0.236 0.000 2.070 471 A HA 0.109 4.429 4.320 0.000 0.000 0.220 471 A C 1.457 178.852 177.584 -0.313 0.000 1.159 471 A CA 1.016 52.833 52.037 -0.366 0.000 0.656 471 A CB -0.769 17.914 19.000 -0.530 0.000 0.800 471 A HN 0.625 nan 8.150 nan 0.000 0.453 472 F N -0.396 119.564 119.950 0.017 0.000 2.773 472 F HA 0.194 4.721 4.527 0.000 0.000 0.304 472 F C 1.501 177.353 175.800 0.085 0.000 1.129 472 F CA 0.561 58.604 58.000 0.071 0.000 1.378 472 F CB 0.113 39.201 39.000 0.147 0.000 1.095 472 F HN 0.095 nan 8.300 nan 0.000 0.565 473 S N -0.905 114.898 115.700 0.171 0.000 2.820 473 S HA 0.274 4.744 4.470 0.000 0.000 0.265 473 S C 0.337 174.997 174.600 0.100 0.000 1.043 473 S CA -0.356 57.938 58.200 0.156 0.000 1.245 473 S CB 0.361 63.649 63.200 0.147 0.000 1.187 473 S HN -0.024 nan 8.310 nan 0.000 0.673 474 L N 3.608 124.807 121.223 -0.041 0.000 2.485 474 L HA 0.269 4.609 4.340 0.000 0.000 0.275 474 L C 0.517 177.254 176.870 -0.222 0.000 1.207 474 L CA 0.559 55.243 54.840 -0.259 0.000 0.855 474 L CB 0.047 41.831 42.059 -0.459 0.000 1.114 474 L HN 0.545 nan 8.230 nan 0.000 0.485 475 H N -1.432 117.390 119.070 -0.415 0.000 2.928 475 H HA 0.357 4.914 4.556 0.000 0.000 0.285 475 H C -0.258 174.879 175.328 -0.317 0.000 1.438 475 H CA -0.833 55.029 56.048 -0.311 0.000 1.176 475 H CB 0.882 30.607 29.762 -0.061 0.000 1.864 475 H HN 0.376 nan 8.280 nan 0.000 0.567 476 S N -0.285 115.447 115.700 0.054 0.000 3.484 476 S HA -0.238 4.232 4.470 0.000 0.000 0.384 476 S C -0.624 173.991 174.600 0.024 0.000 0.932 476 S CA 0.544 58.817 58.200 0.121 0.000 1.293 476 S CB -2.399 60.917 63.200 0.193 0.000 0.919 476 S HN 0.494 nan 8.310 nan 0.000 0.540 477 Y N 1.618 121.966 120.300 0.081 0.000 2.385 477 Y HA 0.297 4.848 4.550 0.000 0.000 0.346 477 Y C 1.390 177.343 175.900 0.088 0.000 1.270 477 Y CA 0.395 58.536 58.100 0.068 0.000 1.472 477 Y CB 0.340 38.840 38.460 0.067 0.000 1.354 477 Y HN 0.541 nan 8.280 nan 0.000 0.611 478 S N 1.364 117.225 115.700 0.269 0.000 2.585 478 S HA 0.144 4.614 4.470 0.000 0.000 0.273 478 S C -1.997 172.687 174.600 0.140 0.000 1.339 478 S CA -1.070 57.225 58.200 0.158 0.000 1.028 478 S CB 1.190 64.459 63.200 0.115 0.000 0.906 478 S HN 0.438 nan 8.310 nan 0.000 0.528 479 P HA 0.121 nan 4.420 nan 0.000 0.219 479 P C 1.587 178.925 177.300 0.064 0.000 1.150 479 P CA 1.261 64.410 63.100 0.082 0.000 0.814 479 P CB -0.382 31.357 31.700 0.066 0.000 0.787 480 G N -0.039 108.793 108.800 0.053 0.000 2.421 480 G HA2 -0.220 3.741 3.960 0.000 0.000 0.217 480 G HA3 -0.220 3.741 3.960 0.000 0.000 0.217 480 G C 1.641 176.560 174.900 0.031 0.000 1.143 480 G CA 0.536 45.655 45.100 0.033 0.000 0.784 480 G HN 0.249 nan 8.290 nan 0.000 0.541 481 E N 0.881 121.116 120.200 0.058 0.000 2.028 481 E HA -0.041 4.309 4.350 0.000 0.000 0.191 481 E C 2.388 179.020 176.600 0.053 0.000 0.988 481 E CA 0.749 57.190 56.400 0.068 0.000 0.799 481 E CB -0.423 29.365 29.700 0.146 0.000 0.755 481 E HN 0.441 nan 8.360 nan 0.000 0.447 482 I N 0.734 121.349 120.570 0.074 0.000 2.163 482 I HA -0.320 3.850 4.170 0.000 0.000 0.243 482 I C 1.968 178.106 176.117 0.035 0.000 1.085 482 I CA 1.497 62.831 61.300 0.056 0.000 1.347 482 I CB -0.447 37.607 38.000 0.090 0.000 1.044 482 I HN 0.175 nan 8.210 nan 0.000 0.408 483 N N 0.419 119.140 118.700 0.034 0.000 2.104 483 N HA -0.211 4.529 4.740 0.000 0.000 0.190 483 N C 1.893 177.404 175.510 0.001 0.000 1.024 483 N CA 1.197 54.260 53.050 0.021 0.000 0.853 483 N CB -0.245 38.255 38.487 0.022 0.000 1.008 483 N HN 0.229 nan 8.380 nan 0.000 0.424 484 R N 0.379 120.871 120.500 -0.013 0.000 2.066 484 R HA -0.046 4.294 4.340 0.000 0.000 0.232 484 R C 1.729 177.986 176.300 -0.072 0.000 1.131 484 R CA 1.076 57.148 56.100 -0.046 0.000 0.955 484 R CB -0.343 29.919 30.300 -0.065 0.000 0.851 484 R HN 0.009 nan 8.270 nan 0.000 0.432 485 V N 1.236 121.108 119.914 -0.069 0.000 2.233 485 V HA -0.279 3.841 4.120 0.000 0.000 0.247 485 V C 2.508 178.577 176.094 -0.041 0.000 1.050 485 V CA 2.126 64.376 62.300 -0.083 0.000 1.010 485 V CB -0.935 30.872 31.823 -0.027 0.000 0.637 485 V HN 0.587 nan 8.190 nan 0.000 0.444 486 A N -0.607 122.209 122.820 -0.006 0.000 1.978 486 A HA -0.245 4.075 4.320 0.000 0.000 0.220 486 A C 2.558 180.149 177.584 0.012 0.000 1.170 486 A CA 2.347 54.394 52.037 0.018 0.000 0.636 486 A CB -0.706 18.313 19.000 0.032 0.000 0.810 486 A HN 0.543 nan 8.150 nan 0.000 0.448 487 S N -1.204 114.496 115.700 -0.001 0.000 2.387 487 S HA -0.172 4.298 4.470 0.000 0.000 0.226 487 S C 2.091 176.688 174.600 -0.005 0.000 1.026 487 S CA 1.422 59.622 58.200 0.001 0.000 0.972 487 S CB -0.976 62.221 63.200 -0.004 0.000 0.814 487 S HN 0.846 nan 8.310 nan 0.000 0.477 488 C N 1.542 120.823 119.300 -0.033 0.000 2.425 488 C HA 0.072 4.532 4.460 0.000 0.000 0.277 488 C C 2.478 177.456 174.990 -0.020 0.000 1.280 488 C CA 0.772 59.764 59.018 -0.045 0.000 1.744 488 C CB -1.772 25.901 27.740 -0.111 0.000 1.989 488 C HN 0.678 nan 8.230 nan 0.000 0.491 489 L N 0.368 121.585 121.223 -0.010 0.000 2.017 489 L HA -0.102 4.238 4.340 0.000 0.000 0.208 489 L C 3.104 179.980 176.870 0.011 0.000 1.073 489 L CA 1.828 56.676 54.840 0.014 0.000 0.745 489 L CB -0.821 41.266 42.059 0.046 0.000 0.894 489 L HN 0.335 nan 8.230 nan 0.000 0.432 490 R N 0.097 120.612 120.500 0.025 0.000 2.115 490 R HA -0.168 4.172 4.340 0.000 0.000 0.230 490 R C 2.323 178.673 176.300 0.083 0.000 1.111 490 R CA 1.073 57.198 56.100 0.043 0.000 0.976 490 R CB -0.193 30.136 30.300 0.049 0.000 0.870 490 R HN 0.296 nan 8.270 nan 0.000 0.445 491 K N 0.945 121.390 120.400 0.074 0.000 2.097 491 K HA -0.071 4.249 4.320 0.000 0.000 0.205 491 K C 1.671 178.383 176.600 0.186 0.000 1.050 491 K CA 1.059 57.417 56.287 0.117 0.000 0.938 491 K CB 0.140 32.679 32.500 0.064 0.000 0.718 491 K HN 0.154 nan 8.250 nan 0.000 0.442 492 L N -0.449 120.813 121.223 0.066 0.000 2.567 492 L HA 0.163 4.504 4.340 0.000 0.000 0.225 492 L C 0.819 177.537 176.870 -0.253 0.000 1.119 492 L CA 0.403 55.256 54.840 0.021 0.000 0.871 492 L CB 0.422 42.494 42.059 0.022 0.000 1.036 492 L HN 0.525 nan 8.230 nan 0.000 0.459 493 G N 0.891 109.404 108.800 -0.480 0.000 2.176 493 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 493 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 493 G C 0.114 174.858 174.900 -0.260 0.000 1.024 493 G CA 0.105 44.766 45.100 -0.733 0.000 0.755 493 G HN 0.108 nan 8.290 nan 0.000 0.507 494 V N 1.053 120.915 119.914 -0.087 0.000 2.583 494 V HA 0.351 4.471 4.120 0.000 0.000 0.287 494 V C -1.050 175.115 176.094 0.119 0.000 1.051 494 V CA -1.340 61.003 62.300 0.072 0.000 1.010 494 V CB 1.212 33.109 31.823 0.124 0.000 0.988 494 V HN 0.173 nan 8.190 nan 0.000 0.478 495 P HA 0.071 nan 4.420 nan 0.000 0.266 495 P C -2.432 174.996 177.300 0.213 0.000 1.186 495 P CA -0.551 62.594 63.100 0.076 0.000 0.767 495 P CB -0.229 31.369 31.700 -0.169 0.000 0.820 496 P HA 0.068 nan 4.420 nan 0.000 0.272 496 P C 0.829 178.296 177.300 0.278 0.000 1.230 496 P CA -0.017 63.186 63.100 0.171 0.000 0.788 496 P CB 0.696 32.451 31.700 0.092 0.000 0.949 497 L N 1.057 122.453 121.223 0.287 0.000 2.349 497 L HA -0.199 4.141 4.340 0.000 0.000 0.220 497 L C 2.739 179.799 176.870 0.317 0.000 1.130 497 L CA 1.411 56.459 54.840 0.346 0.000 0.791 497 L CB -0.824 41.361 42.059 0.210 0.000 0.918 497 L HN 0.484 nan 8.230 nan 0.000 0.444 498 R N -0.374 120.252 120.500 0.209 0.000 2.075 498 R HA -0.089 4.251 4.340 0.000 0.000 0.232 498 R C 1.971 178.362 176.300 0.152 0.000 1.126 498 R CA 1.349 57.549 56.100 0.166 0.000 0.963 498 R CB -1.015 29.342 30.300 0.094 0.000 0.858 498 R HN 0.108 nan 8.270 nan 0.000 0.435 499 V N 0.364 120.320 119.914 0.071 0.000 2.358 499 V HA -0.176 3.944 4.120 0.000 0.000 0.246 499 V C 2.000 178.091 176.094 -0.004 0.000 1.047 499 V CA 1.738 64.006 62.300 -0.054 0.000 1.035 499 V CB -0.755 30.915 31.823 -0.255 0.000 0.658 499 V HN 0.376 nan 8.190 nan 0.000 0.452 500 W N 0.231 121.652 121.300 0.201 0.000 2.363 500 W HA -0.110 4.551 4.660 0.000 0.000 0.296 500 W C 2.773 179.521 176.519 0.381 0.000 1.212 500 W CA 1.479 58.986 57.345 0.269 0.000 1.260 500 W CB -0.270 29.341 29.460 0.251 0.000 1.131 500 W HN 0.045 nan 8.180 nan 0.000 0.530 501 R N -0.338 120.520 120.500 0.597 0.000 2.105 501 R HA -0.243 4.098 4.340 0.000 0.000 0.239 501 R C 2.074 178.501 176.300 0.212 0.000 1.135 501 R CA 2.150 58.537 56.100 0.478 0.000 0.967 501 R CB -0.589 29.959 30.300 0.413 0.000 0.861 501 R HN 0.293 nan 8.270 nan 0.000 0.442 502 H N -0.013 119.118 119.070 0.102 0.000 2.333 502 H HA 0.027 4.583 4.556 0.000 0.000 0.302 502 H C 2.034 177.348 175.328 -0.023 0.000 1.075 502 H CA 1.865 57.917 56.048 0.007 0.000 1.348 502 H CB 0.137 29.889 29.762 -0.015 0.000 1.393 502 H HN 0.094 nan 8.280 nan 0.000 0.509 503 R N -0.068 120.447 120.500 0.024 0.000 2.105 503 R HA -0.104 4.236 4.340 0.000 0.000 0.239 503 R C 2.506 178.759 176.300 -0.078 0.000 1.135 503 R CA 1.123 57.196 56.100 -0.045 0.000 0.967 503 R CB -0.327 29.982 30.300 0.015 0.000 0.861 503 R HN 0.420 nan 8.270 nan 0.000 0.442 504 A N 0.990 123.817 122.820 0.012 0.000 1.969 504 A HA -0.145 4.176 4.320 0.000 0.000 0.218 504 A C 2.023 179.364 177.584 -0.404 0.000 1.169 504 A CA 1.076 53.016 52.037 -0.162 0.000 0.635 504 A CB -0.298 18.707 19.000 0.009 0.000 0.810 504 A HN 0.213 nan 8.150 nan 0.000 0.445 505 R N -0.676 119.631 120.500 -0.321 0.000 2.096 505 R HA -0.101 4.239 4.340 0.000 0.000 0.235 505 R C 2.641 178.759 176.300 -0.304 0.000 1.127 505 R CA 1.426 57.337 56.100 -0.315 0.000 0.968 505 R CB -0.374 29.769 30.300 -0.262 0.000 0.861 505 R HN 0.573 nan 8.270 nan 0.000 0.440 506 S N 0.288 115.802 115.700 -0.310 0.000 2.343 506 S HA -0.120 4.351 4.470 0.000 0.000 0.219 506 S C 2.068 176.516 174.600 -0.253 0.000 1.033 506 S CA 1.484 59.531 58.200 -0.255 0.000 1.014 506 S CB -0.224 62.836 63.200 -0.234 0.000 0.915 506 S HN 0.110 nan 8.310 nan 0.000 0.435 507 V N 2.936 122.663 119.914 -0.312 0.000 2.252 507 V HA -0.217 3.904 4.120 0.000 0.000 0.249 507 V C 2.743 178.559 176.094 -0.463 0.000 1.056 507 V CA 2.444 64.519 62.300 -0.375 0.000 1.022 507 V CB -0.969 30.563 31.823 -0.486 0.000 0.641 507 V HN 0.528 nan 8.190 nan 0.000 0.445 508 R N 0.311 120.433 120.500 -0.630 0.000 2.094 508 R HA -0.246 4.095 4.340 0.000 0.000 0.239 508 R C 2.328 178.497 176.300 -0.218 0.000 1.137 508 R CA 2.121 57.978 56.100 -0.405 0.000 0.943 508 R CB -0.604 29.499 30.300 -0.328 0.000 0.850 508 R HN 0.480 nan 8.270 nan 0.000 0.433 509 A N 1.082 123.779 122.820 -0.205 0.000 1.883 509 A HA -0.192 4.128 4.320 0.000 0.000 0.217 509 A C 2.237 179.758 177.584 -0.105 0.000 1.186 509 A CA 1.764 53.718 52.037 -0.139 0.000 0.624 509 A CB -0.531 18.387 19.000 -0.137 0.000 0.822 509 A HN 0.436 nan 8.150 nan 0.000 0.444 510 R N -0.820 119.612 120.500 -0.113 0.000 2.152 510 R HA 0.016 4.356 4.340 0.000 0.000 0.232 510 R C 1.974 178.250 176.300 -0.040 0.000 1.117 510 R CA 1.207 57.265 56.100 -0.070 0.000 0.981 510 R CB -0.385 29.873 30.300 -0.070 0.000 0.870 510 R HN 0.516 nan 8.270 nan 0.000 0.451 511 L N 0.121 121.313 121.223 -0.052 0.000 2.095 511 L HA -0.104 4.236 4.340 0.000 0.000 0.204 511 L C 2.157 179.026 176.870 -0.002 0.000 1.080 511 L CA 0.884 55.723 54.840 -0.001 0.000 0.759 511 L CB -0.231 41.831 42.059 0.004 0.000 0.914 511 L HN 0.166 nan 8.230 nan 0.000 0.439 512 L N -0.943 120.261 121.223 -0.033 0.000 2.079 512 L HA -0.223 4.117 4.340 0.000 0.000 0.210 512 L C 2.631 179.489 176.870 -0.020 0.000 1.081 512 L CA 1.099 55.921 54.840 -0.030 0.000 0.752 512 L CB -0.491 41.535 42.059 -0.054 0.000 0.896 512 L HN 0.189 nan 8.230 nan 0.000 0.433 513 S N -0.695 114.991 115.700 -0.024 0.000 2.419 513 S HA -0.152 4.318 4.470 0.000 0.000 0.233 513 S C 1.855 176.454 174.600 -0.002 0.000 1.016 513 S CA 0.908 59.097 58.200 -0.017 0.000 0.974 513 S CB -0.138 63.049 63.200 -0.023 0.000 0.786 513 S HN 0.480 nan 8.310 nan 0.000 0.492 514 Q N 0.738 120.544 119.800 0.009 0.000 2.369 514 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 514 Q C 1.586 177.601 176.000 0.025 0.000 0.963 514 Q CA 0.690 56.506 55.803 0.022 0.000 0.894 514 Q CB -0.669 28.093 28.738 0.040 0.000 0.965 514 Q HN 0.512 nan 8.270 nan 0.000 0.475 515 G N 0.619 109.432 108.800 0.021 0.000 2.552 515 G HA2 -0.216 3.744 3.960 0.000 0.000 0.265 515 G HA3 -0.216 3.744 3.960 0.000 0.000 0.265 515 G C 0.554 175.477 174.900 0.037 0.000 1.234 515 G CA 0.357 45.471 45.100 0.023 0.000 0.944 515 G HN 0.824 nan 8.290 nan 0.000 0.568 516 G N -0.900 107.923 108.800 0.037 0.000 2.602 516 G HA2 -0.286 3.674 3.960 0.000 0.000 0.306 516 G HA3 -0.286 3.674 3.960 0.000 0.000 0.306 516 G C 1.128 176.064 174.900 0.059 0.000 1.301 516 G CA 1.514 46.641 45.100 0.046 0.000 0.974 516 G HN 1.419 nan 8.290 nan 0.000 0.547 517 R N 0.425 120.968 120.500 0.072 0.000 2.189 517 R HA 0.127 4.467 4.340 0.000 0.000 0.223 517 R C 3.109 179.477 176.300 0.113 0.000 1.092 517 R CA 1.453 57.607 56.100 0.089 0.000 0.989 517 R CB -0.461 29.898 30.300 0.099 0.000 0.876 517 R HN 0.600 nan 8.270 nan 0.000 0.457 518 A N 1.313 124.200 122.820 0.112 0.000 1.873 518 A HA -0.100 4.220 4.320 0.000 0.000 0.215 518 A C 2.373 180.008 177.584 0.086 0.000 1.186 518 A CA 1.592 53.705 52.037 0.127 0.000 0.616 518 A CB -0.555 18.514 19.000 0.115 0.000 0.823 518 A HN 0.356 nan 8.150 nan 0.000 0.442 519 A N -0.787 122.069 122.820 0.059 0.000 1.908 519 A HA -0.115 4.205 4.320 0.000 0.000 0.218 519 A C 2.298 179.908 177.584 0.044 0.000 1.181 519 A CA 2.394 54.450 52.037 0.032 0.000 0.627 519 A CB -1.367 17.645 19.000 0.019 0.000 0.818 519 A HN 0.450 nan 8.150 nan 0.000 0.445 520 T N -0.699 113.906 114.554 0.084 0.000 2.720 520 T HA -0.204 4.146 4.350 0.000 0.000 0.268 520 T C 1.914 176.708 174.700 0.157 0.000 1.037 520 T CA 1.591 63.785 62.100 0.157 0.000 1.144 520 T CB -0.743 68.202 68.868 0.128 0.000 0.864 520 T HN 0.587 nan 8.240 nan 0.000 0.444 521 C N 1.384 120.736 119.300 0.087 0.000 2.432 521 C HA 0.059 4.519 4.460 0.000 0.000 0.277 521 C C 3.157 178.165 174.990 0.030 0.000 1.249 521 C CA 0.436 59.459 59.018 0.009 0.000 1.725 521 C CB -1.570 26.154 27.740 -0.027 0.000 2.028 521 C HN 0.729 nan 8.230 nan 0.000 0.477 522 G N 0.196 109.040 108.800 0.073 0.000 2.440 522 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 522 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 522 G C 1.639 176.561 174.900 0.037 0.000 1.154 522 G CA 1.318 46.478 45.100 0.100 0.000 0.767 522 G HN 0.650 nan 8.290 nan 0.000 0.552 523 K N -0.903 119.464 120.400 -0.055 0.000 2.007 523 K HA -0.022 4.298 4.320 0.000 0.000 0.206 523 K C 2.219 178.597 176.600 -0.370 0.000 1.047 523 K CA 1.097 57.241 56.287 -0.238 0.000 0.937 523 K CB -0.226 32.058 32.500 -0.360 0.000 0.718 523 K HN 0.439 nan 8.250 nan 0.000 0.438 524 Y N 0.478 120.601 120.300 -0.295 0.000 2.262 524 Y HA 0.040 4.590 4.550 0.000 0.000 0.295 524 Y C 1.985 177.649 175.900 -0.392 0.000 1.121 524 Y CA 0.551 58.292 58.100 -0.599 0.000 1.144 524 Y CB -0.038 37.676 38.460 -1.242 0.000 1.043 524 Y HN -0.080 nan 8.280 nan 0.000 0.528 525 L N -1.565 119.572 121.223 -0.143 0.000 2.201 525 L HA -0.159 4.182 4.340 0.000 0.000 0.212 525 L C 0.927 177.619 176.870 -0.296 0.000 1.105 525 L CA 1.412 56.133 54.840 -0.198 0.000 0.775 525 L CB -0.336 41.398 42.059 -0.543 0.000 0.913 525 L HN 0.211 nan 8.230 nan 0.000 0.440 526 F N -1.691 118.275 119.950 0.027 0.000 2.706 526 F HA 0.145 4.673 4.527 0.000 0.000 0.313 526 F C 1.746 177.295 175.800 -0.419 0.000 1.096 526 F CA -0.401 57.448 58.000 -0.251 0.000 1.219 526 F CB -0.457 38.373 39.000 -0.284 0.000 1.051 526 F HN -0.041 nan 8.300 nan 0.000 0.568 527 N N 1.088 119.761 118.700 -0.046 0.000 2.417 527 N HA -0.221 4.519 4.740 0.000 0.000 0.187 527 N C 1.984 177.492 175.510 -0.003 0.000 1.027 527 N CA 1.759 54.774 53.050 -0.058 0.000 0.891 527 N CB -0.229 38.234 38.487 -0.040 0.000 0.956 527 N HN 0.527 nan 8.380 nan 0.000 0.442 528 W N -0.560 120.793 121.300 0.089 0.000 2.425 528 W HA 0.102 4.762 4.660 0.000 0.000 0.277 528 W C 1.564 178.149 176.519 0.111 0.000 1.231 528 W CA 0.645 58.050 57.345 0.100 0.000 1.248 528 W CB -0.941 28.587 29.460 0.113 0.000 1.117 528 W HN 0.067 nan 8.180 nan 0.000 0.568 529 A N 1.881 124.211 122.820 -0.817 0.000 1.969 529 A HA 0.007 4.327 4.320 0.000 0.000 0.218 529 A C 1.395 178.817 177.584 -0.269 0.000 1.169 529 A CA 1.830 53.375 52.037 -0.820 0.000 0.635 529 A CB -1.167 17.248 19.000 -0.975 0.000 0.810 529 A HN 0.172 nan 8.150 nan 0.000 0.445 530 V N -3.316 116.485 119.914 -0.188 0.000 2.904 530 V HA 0.401 4.521 4.120 0.000 0.000 0.305 530 V C 0.761 176.834 176.094 -0.036 0.000 1.067 530 V CA -0.531 61.709 62.300 -0.101 0.000 1.044 530 V CB 1.301 33.060 31.823 -0.106 0.000 1.050 530 V HN 0.356 nan 8.190 nan 0.000 0.475 531 K N 0.617 121.002 120.400 -0.026 0.000 2.099 531 K HA 0.050 4.370 4.320 0.000 0.000 0.203 531 K C 1.236 177.821 176.600 -0.024 0.000 1.047 531 K CA 1.174 57.454 56.287 -0.012 0.000 0.963 531 K CB -0.085 32.411 32.500 -0.006 0.000 0.759 531 K HN 0.808 nan 8.250 nan 0.000 0.451 532 T N 2.987 117.522 114.554 -0.033 0.000 3.182 532 T HA 0.095 4.445 4.350 0.000 0.000 0.274 532 T C -0.571 174.102 174.700 -0.046 0.000 0.997 532 T CA -0.334 61.744 62.100 -0.037 0.000 1.082 532 T CB -0.306 68.540 68.868 -0.037 0.000 1.005 532 T HN -0.018 nan 8.240 nan 0.000 0.688 533 K N 3.350 123.726 120.400 -0.040 0.000 2.118 533 K HA 0.447 4.767 4.320 0.000 0.000 0.264 533 K C -0.381 176.186 176.600 -0.054 0.000 1.000 533 K CA -0.917 55.343 56.287 -0.045 0.000 0.929 533 K CB 0.977 33.462 32.500 -0.025 0.000 1.021 533 K HN 0.327 nan 8.250 nan 0.000 0.463 534 L N 2.061 123.239 121.223 -0.076 0.000 2.375 534 L HA 0.223 4.563 4.340 0.000 0.000 0.271 534 L C 0.008 176.826 176.870 -0.086 0.000 1.107 534 L CA -0.238 54.545 54.840 -0.095 0.000 0.806 534 L CB 0.745 42.717 42.059 -0.145 0.000 1.146 534 L HN 0.387 nan 8.230 nan 0.000 0.447 535 K N 2.370 122.726 120.400 -0.073 0.000 2.297 535 K HA 0.479 4.799 4.320 0.000 0.000 0.286 535 K C -1.243 175.318 176.600 -0.065 0.000 1.053 535 K CA 0.185 56.444 56.287 -0.045 0.000 0.940 535 K CB 0.244 32.730 32.500 -0.023 0.000 1.019 535 K HN 0.442 nan 8.250 nan 0.000 0.475 536 L N 4.481 125.692 121.223 -0.021 0.000 2.296 536 L HA 0.465 4.805 4.340 0.000 0.000 0.286 536 L C 0.137 177.089 176.870 0.135 0.000 1.023 536 L CA -0.751 54.094 54.840 0.009 0.000 0.812 536 L CB 1.625 43.718 42.059 0.056 0.000 1.223 536 L HN 0.803 nan 8.230 nan 0.000 0.421 537 T N 0.347 115.017 114.554 0.192 0.000 2.924 537 T HA 0.623 4.974 4.350 0.000 0.000 0.291 537 T C -2.672 172.148 174.700 0.201 0.000 1.045 537 T CA -2.396 59.803 62.100 0.165 0.000 1.015 537 T CB 1.764 70.693 68.868 0.100 0.000 1.103 537 T HN 0.159 nan 8.240 nan 0.000 0.496 538 P HA 0.193 nan 4.420 nan 0.000 0.266 538 P C -0.696 176.611 177.300 0.012 0.000 1.186 538 P CA 0.008 63.138 63.100 0.049 0.000 0.767 538 P CB 0.171 31.891 31.700 0.035 0.000 0.820 539 I N 4.636 125.161 120.570 -0.074 0.000 2.359 539 I HA 0.211 4.382 4.170 0.000 0.000 0.294 539 I C -1.292 174.794 176.117 -0.051 0.000 0.987 539 I CA -2.112 59.131 61.300 -0.095 0.000 1.225 539 I CB 1.513 39.373 38.000 -0.233 0.000 1.366 539 I HN 0.297 nan 8.210 nan 0.000 0.466 540 P HA -0.197 nan 4.420 nan 0.000 0.215 540 P C 1.415 178.699 177.300 -0.025 0.000 1.153 540 P CA 1.133 64.223 63.100 -0.017 0.000 0.853 540 P CB 0.219 31.916 31.700 -0.005 0.000 0.788 541 A N -0.143 122.658 122.820 -0.031 0.000 2.070 541 A HA -0.054 4.266 4.320 0.000 0.000 0.220 541 A C 2.273 179.831 177.584 -0.044 0.000 1.159 541 A CA 1.679 53.698 52.037 -0.030 0.000 0.656 541 A CB -1.418 17.568 19.000 -0.023 0.000 0.800 541 A HN 0.203 nan 8.150 nan 0.000 0.453 542 A N -0.326 122.460 122.820 -0.056 0.000 1.978 542 A HA -0.089 4.231 4.320 0.000 0.000 0.220 542 A C 2.375 179.917 177.584 -0.070 0.000 1.170 542 A CA 2.015 54.011 52.037 -0.068 0.000 0.636 542 A CB -0.713 18.247 19.000 -0.066 0.000 0.810 542 A HN 0.460 nan 8.150 nan 0.000 0.448 543 S N -0.157 115.511 115.700 -0.052 0.000 2.423 543 S HA -0.109 4.361 4.470 0.000 0.000 0.231 543 S C 1.876 176.445 174.600 -0.051 0.000 1.014 543 S CA 1.189 59.360 58.200 -0.049 0.000 0.965 543 S CB -0.166 63.014 63.200 -0.033 0.000 0.785 543 S HN 0.653 nan 8.310 nan 0.000 0.495 544 Q N 0.573 120.345 119.800 -0.046 0.000 2.389 544 Q HA 0.225 4.565 4.340 0.000 0.000 0.204 544 Q C 0.426 176.396 176.000 -0.049 0.000 0.944 544 Q CA 0.211 55.991 55.803 -0.038 0.000 0.908 544 Q CB -0.391 28.332 28.738 -0.024 0.000 1.002 544 Q HN 0.480 nan 8.270 nan 0.000 0.493 545 L N 2.545 123.723 121.223 -0.074 0.000 2.360 545 L HA 0.089 4.429 4.340 0.000 0.000 0.276 545 L C 0.319 177.109 176.870 -0.134 0.000 1.121 545 L CA -0.330 54.449 54.840 -0.102 0.000 0.845 545 L CB 0.507 42.479 42.059 -0.145 0.000 1.143 545 L HN -0.097 nan 8.230 nan 0.000 0.452 546 D N 4.779 125.115 120.400 -0.108 0.000 2.468 546 D HA 0.174 4.815 4.640 0.000 0.000 0.218 546 D C 0.540 176.730 176.300 -0.183 0.000 1.155 546 D CA -0.077 53.858 54.000 -0.107 0.000 0.924 546 D CB 0.764 41.541 40.800 -0.040 0.000 1.029 546 D HN 0.391 nan 8.370 nan 0.000 0.515 547 L N 2.036 123.052 121.223 -0.345 0.000 2.607 547 L HA 0.084 4.425 4.340 0.000 0.000 0.228 547 L C 1.122 177.802 176.870 -0.317 0.000 1.123 547 L CA -0.172 54.247 54.840 -0.702 0.000 0.890 547 L CB -0.083 41.384 42.059 -0.987 0.000 1.103 547 L HN 0.259 nan 8.230 nan 0.000 0.468 548 S N 0.752 116.374 115.700 -0.131 0.000 2.670 548 S HA 0.409 4.879 4.470 0.000 0.000 0.328 548 S C 1.027 175.635 174.600 0.015 0.000 1.179 548 S CA 0.312 58.490 58.200 -0.035 0.000 1.194 548 S CB 0.290 63.474 63.200 -0.026 0.000 1.359 548 S HN 0.521 nan 8.310 nan 0.000 0.555 549 G N 2.710 111.540 108.800 0.050 0.000 2.613 549 G HA2 -0.143 3.817 3.960 0.000 0.000 0.199 549 G HA3 -0.143 3.817 3.960 0.000 0.000 0.199 549 G C 0.328 175.262 174.900 0.057 0.000 0.991 549 G CA -0.207 44.903 45.100 0.017 0.000 0.756 549 G HN 0.580 nan 8.290 nan 0.000 0.515 550 W N 0.709 121.824 121.300 -0.308 0.000 2.453 550 W HA 0.498 5.158 4.660 0.000 0.000 0.289 550 W C 0.644 176.655 176.519 -0.847 0.000 1.215 550 W CA 0.794 57.725 57.345 -0.691 0.000 1.297 550 W CB -0.126 28.646 29.460 -1.147 0.000 1.113 550 W HN 0.155 nan 8.180 nan 0.000 0.551 551 F N -0.736 119.383 119.950 0.281 0.000 2.660 551 F HA 0.341 4.868 4.527 0.000 0.000 0.352 551 F C 0.344 176.270 175.800 0.208 0.000 1.257 551 F CA -0.566 57.612 58.000 0.297 0.000 1.200 551 F CB -0.097 39.053 39.000 0.250 0.000 1.473 551 F HN -0.411 nan 8.300 nan 0.000 0.561 552 V N 0.031 120.129 119.914 0.307 0.000 2.948 552 V HA 0.646 4.766 4.120 0.000 0.000 0.234 552 V C 0.852 177.089 176.094 0.238 0.000 1.205 552 V CA 0.583 63.010 62.300 0.211 0.000 1.234 552 V CB 0.541 32.452 31.823 0.146 0.000 1.020 552 V HN 0.492 nan 8.190 nan 0.000 0.491 553 A N -0.587 122.339 122.820 0.177 0.000 2.593 553 A HA 0.834 5.154 4.320 0.000 0.000 0.290 553 A C -0.340 176.964 177.584 -0.467 0.000 1.126 553 A CA 0.056 52.071 52.037 -0.036 0.000 0.695 553 A CB 1.313 20.137 19.000 -0.292 0.000 1.290 553 A HN 0.432 nan 8.150 nan 0.000 0.414 554 G N -1.406 106.839 108.800 -0.926 0.000 2.400 554 G HA2 0.576 4.536 3.960 0.000 0.000 0.333 554 G HA3 0.576 4.536 3.960 0.000 0.000 0.333 554 G C -1.247 173.007 174.900 -1.077 0.000 1.143 554 G CA -0.212 43.999 45.100 -1.481 0.000 0.914 554 G HN 0.602 nan 8.290 nan 0.000 0.480 555 Y N 0.764 120.864 120.300 -0.333 0.000 2.720 555 Y HA 0.309 4.860 4.550 0.000 0.000 0.264 555 Y C 1.025 176.859 175.900 -0.111 0.000 0.989 555 Y CA -0.875 57.133 58.100 -0.154 0.000 1.100 555 Y CB 0.592 38.999 38.460 -0.088 0.000 1.196 555 Y HN 0.518 nan 8.280 nan 0.000 0.631 556 S N 0.780 116.463 115.700 -0.028 0.000 2.546 556 S HA 0.334 4.804 4.470 0.000 0.000 0.290 556 S C 1.475 176.101 174.600 0.044 0.000 1.290 556 S CA 1.334 59.545 58.200 0.018 0.000 1.069 556 S CB 0.201 63.417 63.200 0.026 0.000 0.846 556 S HN 1.161 nan 8.310 nan 0.000 0.495 557 G N 3.494 112.317 108.800 0.038 0.000 2.175 557 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 557 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 557 G C 0.770 175.694 174.900 0.039 0.000 0.979 557 G CA 0.486 45.606 45.100 0.033 0.000 0.663 557 G HN 1.382 nan 8.290 nan 0.000 0.533 558 G N -0.496 108.336 108.800 0.052 0.000 3.141 558 G HA2 0.399 4.359 3.960 0.000 0.000 0.218 558 G HA3 0.399 4.359 3.960 0.000 0.000 0.218 558 G C 0.470 175.378 174.900 0.014 0.000 1.170 558 G CA 1.056 46.200 45.100 0.073 0.000 0.769 558 G HN 1.022 nan 8.290 nan 0.000 0.546 559 D N -0.551 119.823 120.400 -0.043 0.000 2.746 559 D HA -0.160 4.481 4.640 0.000 0.000 0.236 559 D C -0.023 176.184 176.300 -0.155 0.000 1.129 559 D CA 0.385 54.324 54.000 -0.101 0.000 0.691 559 D CB -1.110 39.648 40.800 -0.070 0.000 1.077 559 D HN 0.124 nan 8.370 nan 0.000 0.432 560 I N 1.002 121.448 120.570 -0.206 0.000 2.412 560 I HA 0.396 4.567 4.170 0.000 0.000 0.296 560 I C -0.127 175.745 176.117 -0.409 0.000 0.987 560 I CA -0.732 60.342 61.300 -0.378 0.000 1.180 560 I CB 1.266 38.894 38.000 -0.620 0.000 1.340 560 I HN 0.083 nan 8.210 nan 0.000 0.455 561 Y N 5.588 125.520 120.300 -0.614 0.000 2.331 561 Y HA 0.449 4.999 4.550 0.000 0.000 0.326 561 Y C -0.396 175.144 175.900 -0.600 0.000 1.020 561 Y CA -0.498 57.268 58.100 -0.556 0.000 1.136 561 Y CB 1.089 39.339 38.460 -0.350 0.000 1.157 561 Y HN 0.637 nan 8.280 nan 0.000 0.444 562 H N 0.000 118.532 119.070 -0.897 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.651 56.048 -0.661 0.000 1.023 562 H CB 0.000 29.373 29.762 -0.649 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496