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 1ohw_1_D DATA FIRST_RESID 11 DATA SEQUENCE FDYDGPLMKT EVPGPRSREL MKQLNIIQNA EAVHFFCNYE ESRGNYLVDV DATA SEQUENCE DGNRMLDLYS QISSIPIGYS HPALVKLVQQ PQNVSTFINR PALGILPPEN DATA SEQUENCE FVEKLRESLL SVAPKGMSQL ITMACGSCSN ENAFKTIFMW YRSKERGQSA DATA SEQUENCE FSKEELETCM INQAPGCPDY SILSFMGAFH GRTMGCLATT HSKAIHKIDI DATA SEQUENCE PSFDWPIAPF PRLKYPLEEF VKENQQEEAR CLEEVEDLIV KYRKKKKTVA DATA SEQUENCE GIIVEPIQSE GGDNHASDDF FRKLRDISRK HGCAFLVDEV QTGGGSTGKF DATA SEQUENCE WAHEHWGLDD PADVMTFSKK MMTGGFFHKE EFRPNAPYRI FNTWLGDPSK DATA SEQUENCE NLLLAEVINI IKREDLLSNA AHAGKVLLTG LLDLQARYPQ FISRVRGRGT DATA SEQUENCE FCSFDTPDES IRNKLISIAR NKGVMLGGCG DKSIRFRPTL VFRDHHAHLF DATA SEQUENCE LNIFSDILAD F 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.780 175.800 -0.033 0.000 0.967 11 F CA 0.000 57.946 58.000 -0.091 0.000 1.383 11 F CB 0.000 38.919 39.000 -0.135 0.000 1.145 12 D N 1.205 121.606 120.400 0.001 0.000 2.736 12 D HA 0.578 5.218 4.640 0.001 0.000 0.223 12 D C -0.789 175.550 176.300 0.065 0.000 1.231 12 D CA -0.213 53.869 54.000 0.136 0.000 0.818 12 D CB 2.067 43.053 40.800 0.311 0.000 1.587 12 D HN 0.461 nan 8.370 nan 0.000 0.463 13 Y N 0.387 120.749 120.300 0.104 0.000 2.260 13 Y HA 0.330 4.881 4.550 0.001 0.000 0.339 13 Y C 2.020 177.858 175.900 -0.104 0.000 1.317 13 Y CA 0.937 58.949 58.100 -0.147 0.000 1.514 13 Y CB 0.618 38.782 38.460 -0.494 0.000 1.382 13 Y HN 0.573 nan 8.280 nan 0.000 0.581 14 D N -0.359 120.076 120.400 0.059 0.000 2.348 14 D HA 0.422 5.062 4.640 0.001 0.000 0.211 14 D C 0.745 177.097 176.300 0.087 0.000 0.998 14 D CA 0.964 55.010 54.000 0.076 0.000 0.873 14 D CB -0.056 40.770 40.800 0.043 0.000 0.925 14 D HN 0.849 nan 8.370 nan 0.000 0.524 15 G N -0.740 108.006 108.800 -0.089 0.000 2.316 15 G HA2 0.456 4.416 3.960 0.001 0.000 0.296 15 G HA3 0.456 4.416 3.960 0.001 0.000 0.296 15 G C -3.280 171.533 174.900 -0.143 0.000 1.399 15 G CA -0.243 44.882 45.100 0.042 0.000 0.833 15 G HN 0.080 nan 8.290 nan 0.000 0.565 16 P HA 0.580 nan 4.420 nan 0.000 0.276 16 P C -0.260 177.028 177.300 -0.021 0.000 1.244 16 P CA -0.122 63.032 63.100 0.090 0.000 0.801 16 P CB 1.279 33.101 31.700 0.204 0.000 1.006 17 L N 2.548 123.731 121.223 -0.068 0.000 2.541 17 L HA 0.612 4.952 4.340 0.001 0.000 0.266 17 L C -0.494 176.332 176.870 -0.075 0.000 0.966 17 L CA -0.878 53.916 54.840 -0.077 0.000 0.871 17 L CB 1.458 43.446 42.059 -0.118 0.000 1.232 17 L HN 0.218 nan 8.230 nan 0.000 0.408 18 M N 1.969 121.539 119.600 -0.051 0.000 2.238 18 M HA 0.539 5.019 4.480 0.001 0.000 0.350 18 M C 0.689 176.956 176.300 -0.056 0.000 1.138 18 M CA -0.333 54.931 55.300 -0.059 0.000 1.040 18 M CB 1.404 33.977 32.600 -0.044 0.000 1.639 18 M HN 0.746 nan 8.290 nan 0.000 0.451 19 K N 0.483 120.844 120.400 -0.065 0.000 2.350 19 K HA 0.139 4.459 4.320 0.001 0.000 0.196 19 K C 0.614 177.183 176.600 -0.051 0.000 1.084 19 K CA 0.567 56.822 56.287 -0.054 0.000 0.967 19 K CB 0.840 33.306 32.500 -0.057 0.000 0.950 19 K HN 0.860 nan 8.250 nan 0.000 0.512 20 T N -1.917 112.600 114.554 -0.062 0.000 2.841 20 T HA 0.248 4.598 4.350 0.001 0.000 0.296 20 T C -0.855 173.806 174.700 -0.065 0.000 1.166 20 T CA -0.965 61.102 62.100 -0.056 0.000 1.007 20 T CB 2.252 71.087 68.868 -0.055 0.000 1.253 20 T HN 0.029 nan 8.240 nan 0.000 0.511 21 E N 0.081 120.250 120.200 -0.052 0.000 2.418 21 E HA 0.419 4.770 4.350 0.001 0.000 0.261 21 E C -0.981 175.578 176.600 -0.069 0.000 1.070 21 E CA -0.487 55.882 56.400 -0.051 0.000 0.931 21 E CB 0.572 30.252 29.700 -0.033 0.000 0.954 21 E HN 0.500 nan 8.360 nan 0.000 0.439 22 V N 6.073 125.941 119.914 -0.078 0.000 2.487 22 V HA 0.338 4.459 4.120 0.001 0.000 0.298 22 V C -2.061 174.023 176.094 -0.017 0.000 1.028 22 V CA -1.604 60.632 62.300 -0.107 0.000 0.860 22 V CB 1.323 33.001 31.823 -0.241 0.000 0.991 22 V HN 0.732 nan 8.190 nan 0.000 0.427 23 P HA 0.293 nan 4.420 nan 0.000 0.275 23 P C 0.163 177.472 177.300 0.014 0.000 1.227 23 P CA 0.188 63.326 63.100 0.063 0.000 0.781 23 P CB 1.391 33.188 31.700 0.162 0.000 0.906 24 G N 2.595 111.388 108.800 -0.011 0.000 2.543 24 G HA2 0.329 4.289 3.960 0.001 0.000 0.290 24 G HA3 0.329 4.289 3.960 0.001 0.000 0.290 24 G C -1.710 173.187 174.900 -0.005 0.000 1.310 24 G CA -1.282 43.806 45.100 -0.021 0.000 1.025 24 G HN 0.229 nan 8.290 nan 0.000 0.502 25 P HA -0.119 nan 4.420 nan 0.000 0.215 25 P C 2.338 179.623 177.300 -0.026 0.000 1.157 25 P CA 2.600 65.689 63.100 -0.018 0.000 0.874 25 P CB 0.011 31.698 31.700 -0.022 0.000 0.790 26 R N -0.081 120.400 120.500 -0.031 0.000 2.092 26 R HA -0.041 4.299 4.340 0.001 0.000 0.231 26 R C 2.432 178.690 176.300 -0.071 0.000 1.119 26 R CA 2.166 58.234 56.100 -0.052 0.000 0.970 26 R CB -2.088 28.185 30.300 -0.044 0.000 0.864 26 R HN 0.195 nan 8.270 nan 0.000 0.440 27 S N 0.125 115.824 115.700 -0.002 0.000 2.368 27 S HA -0.116 4.354 4.470 0.001 0.000 0.225 27 S C 2.181 176.805 174.600 0.039 0.000 1.030 27 S CA 1.315 59.560 58.200 0.075 0.000 0.999 27 S CB -0.219 63.111 63.200 0.217 0.000 0.844 27 S HN 0.636 nan 8.310 nan 0.000 0.459 28 R N 0.836 121.354 120.500 0.029 0.000 2.115 28 R HA 0.003 4.343 4.340 0.001 0.000 0.230 28 R C 2.317 178.605 176.300 -0.019 0.000 1.111 28 R CA 0.858 56.975 56.100 0.028 0.000 0.976 28 R CB -0.187 30.127 30.300 0.022 0.000 0.870 28 R HN 0.337 nan 8.270 nan 0.000 0.445 29 E N 1.110 121.273 120.200 -0.063 0.000 2.072 29 E HA -0.131 4.220 4.350 0.001 0.000 0.191 29 E C 2.014 178.516 176.600 -0.162 0.000 0.985 29 E CA 1.045 57.391 56.400 -0.090 0.000 0.801 29 E CB 0.048 29.695 29.700 -0.088 0.000 0.750 29 E HN 0.297 nan 8.360 nan 0.000 0.452 30 L N -0.147 120.884 121.223 -0.321 0.000 2.156 30 L HA -0.111 4.229 4.340 0.001 0.000 0.208 30 L C 2.671 179.295 176.870 -0.410 0.000 1.095 30 L CA 0.646 55.113 54.840 -0.621 0.000 0.770 30 L CB -0.264 40.933 42.059 -1.436 0.000 0.914 30 L HN 0.138 nan 8.230 nan 0.000 0.439 31 M N -0.697 118.835 119.600 -0.113 0.000 2.175 31 M HA -0.209 4.271 4.480 0.001 0.000 0.264 31 M C 2.624 178.977 176.300 0.090 0.000 1.063 31 M CA 1.565 56.975 55.300 0.184 0.000 1.119 31 M CB -0.262 32.465 32.600 0.211 0.000 1.377 31 M HN 0.029 nan 8.290 nan 0.000 0.415 32 K N 0.240 120.652 120.400 0.020 0.000 2.057 32 K HA -0.128 4.192 4.320 0.001 0.000 0.206 32 K C 1.705 178.311 176.600 0.011 0.000 1.050 32 K CA 1.629 57.925 56.287 0.016 0.000 0.935 32 K CB -0.429 32.070 32.500 -0.003 0.000 0.715 32 K HN 0.579 nan 8.250 nan 0.000 0.439 33 Q N -0.309 119.481 119.800 -0.016 0.000 2.050 33 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 33 Q C 2.231 178.251 176.000 0.033 0.000 0.980 33 Q CA 1.853 57.651 55.803 -0.008 0.000 0.840 33 Q CB -0.309 28.402 28.738 -0.046 0.000 0.898 33 Q HN 0.325 nan 8.270 nan 0.000 0.424 34 L N 1.278 122.546 121.223 0.075 0.000 2.131 34 L HA -0.158 4.182 4.340 0.001 0.000 0.210 34 L C 1.732 178.656 176.870 0.090 0.000 1.092 34 L CA 1.696 56.613 54.840 0.128 0.000 0.759 34 L CB -0.565 41.654 42.059 0.266 0.000 0.903 34 L HN 0.155 nan 8.230 nan 0.000 0.435 35 N N -0.613 118.135 118.700 0.078 0.000 2.364 35 N HA -0.177 4.563 4.740 0.001 0.000 0.183 35 N C 1.643 177.178 175.510 0.041 0.000 1.022 35 N CA 1.011 54.096 53.050 0.058 0.000 0.883 35 N CB -0.098 38.421 38.487 0.053 0.000 0.965 35 N HN 0.294 nan 8.380 nan 0.000 0.438 36 I N 0.028 120.619 120.570 0.036 0.000 2.361 36 I HA -0.168 4.003 4.170 0.001 0.000 0.251 36 I C 1.606 177.740 176.117 0.028 0.000 1.133 36 I CA 1.030 62.346 61.300 0.027 0.000 1.413 36 I CB -0.606 37.407 38.000 0.021 0.000 1.073 36 I HN 0.217 nan 8.210 nan 0.000 0.424 37 I N -0.940 119.651 120.570 0.034 0.000 3.708 37 I HA -0.016 4.155 4.170 0.001 0.000 0.302 37 I C 0.842 176.978 176.117 0.031 0.000 1.255 37 I CA 0.284 61.603 61.300 0.032 0.000 1.362 37 I CB 0.314 38.337 38.000 0.038 0.000 1.100 37 I HN 0.315 nan 8.210 nan 0.000 0.434 38 Q N -0.827 118.994 119.800 0.035 0.000 2.687 38 Q HA 0.244 4.584 4.340 0.001 0.000 0.295 38 Q C -0.997 175.022 176.000 0.032 0.000 0.920 38 Q CA -0.904 54.917 55.803 0.030 0.000 0.766 38 Q CB 0.670 29.425 28.738 0.027 0.000 1.467 38 Q HN -0.089 nan 8.270 nan 0.000 0.415 39 N N 0.099 118.815 118.700 0.027 0.000 2.438 39 N HA 0.168 4.909 4.740 0.001 0.000 0.267 39 N C -0.646 174.883 175.510 0.030 0.000 1.222 39 N CA 0.857 53.924 53.050 0.029 0.000 0.930 39 N CB 1.324 39.825 38.487 0.024 0.000 1.083 39 N HN 0.679 nan 8.380 nan 0.000 0.476 40 A N 3.698 126.543 122.820 0.042 0.000 2.535 40 A HA 0.151 4.471 4.320 0.001 0.000 0.273 40 A C 1.330 178.945 177.584 0.052 0.000 1.267 40 A CA -0.308 51.758 52.037 0.050 0.000 0.940 40 A CB 0.039 19.091 19.000 0.086 0.000 1.101 40 A HN 0.791 nan 8.150 nan 0.000 0.521 41 E N 0.185 120.412 120.200 0.046 0.000 2.204 41 E HA -0.138 4.213 4.350 0.001 0.000 0.195 41 E C 2.040 178.676 176.600 0.060 0.000 0.990 41 E CA 0.938 57.369 56.400 0.052 0.000 0.821 41 E CB -0.071 29.655 29.700 0.043 0.000 0.750 41 E HN 0.667 nan 8.360 nan 0.000 0.477 42 A N 1.086 123.930 122.820 0.040 0.000 2.066 42 A HA -0.028 4.292 4.320 0.001 0.000 0.218 42 A C 1.256 178.861 177.584 0.035 0.000 1.157 42 A CA 0.237 52.294 52.037 0.034 0.000 0.670 42 A CB -0.038 18.951 19.000 -0.019 0.000 0.804 42 A HN 0.029 nan 8.150 nan 0.000 0.453 43 V N 1.692 121.616 119.914 0.018 0.000 2.493 43 V HA -0.027 4.093 4.120 0.001 0.000 0.292 43 V C 1.418 177.593 176.094 0.134 0.000 1.016 43 V CA 0.202 62.488 62.300 -0.024 0.000 1.097 43 V CB -0.131 31.679 31.823 -0.021 0.000 0.947 43 V HN 0.567 nan 8.190 nan 0.000 0.479 44 H N 5.339 124.328 119.070 -0.136 0.000 2.284 44 H HA 0.195 4.752 4.556 0.001 0.000 0.304 44 H C 0.282 175.680 175.328 0.117 0.000 1.069 44 H CA 1.638 57.643 56.048 -0.070 0.000 1.327 44 H CB 0.031 29.635 29.762 -0.263 0.000 1.387 44 H HN 0.690 nan 8.280 nan 0.000 0.498 45 F N -4.076 115.964 119.950 0.150 0.000 2.842 45 F HA 0.422 4.950 4.527 0.001 0.000 0.319 45 F C -1.560 174.282 175.800 0.070 0.000 1.159 45 F CA -1.860 56.227 58.000 0.144 0.000 0.902 45 F CB 0.575 39.638 39.000 0.105 0.000 1.311 45 F HN -0.295 nan 8.300 nan 0.000 0.453 46 F N 1.204 121.299 119.950 0.242 0.000 2.399 46 F HA 0.663 5.190 4.527 0.001 0.000 0.334 46 F C 0.124 176.003 175.800 0.133 0.000 1.097 46 F CA -0.655 57.412 58.000 0.111 0.000 1.076 46 F CB 1.517 40.561 39.000 0.073 0.000 1.162 46 F HN 0.653 nan 8.300 nan 0.000 0.495 47 C N 2.421 121.776 119.300 0.092 0.000 2.493 47 C HA 0.376 4.836 4.460 0.001 0.000 0.326 47 C C -0.028 174.821 174.990 -0.234 0.000 1.200 47 C CA -1.102 57.801 59.018 -0.191 0.000 1.739 47 C CB 1.514 28.796 27.740 -0.765 0.000 2.300 47 C HN 0.696 nan 8.230 nan 0.000 0.500 48 N N 0.753 119.307 118.700 -0.243 0.000 2.801 48 N HA 0.216 4.956 4.740 0.001 0.000 0.235 48 N C 0.174 175.558 175.510 -0.210 0.000 1.069 48 N CA -0.151 52.815 53.050 -0.141 0.000 0.946 48 N CB 0.043 38.494 38.487 -0.061 0.000 1.212 48 N HN 0.632 nan 8.380 nan 0.000 0.509 49 Y N 1.367 121.656 120.300 -0.019 0.000 2.293 49 Y HA -0.083 4.467 4.550 0.001 0.000 0.291 49 Y C 1.704 177.606 175.900 0.002 0.000 1.137 49 Y CA 0.889 58.959 58.100 -0.050 0.000 1.202 49 Y CB 0.219 38.663 38.460 -0.026 0.000 0.990 49 Y HN 0.453 nan 8.280 nan 0.000 0.537 50 E N -0.209 120.075 120.200 0.140 0.000 2.160 50 E HA -0.142 4.208 4.350 0.001 0.000 0.195 50 E C 2.028 178.685 176.600 0.094 0.000 0.991 50 E CA 1.467 57.930 56.400 0.104 0.000 0.810 50 E CB -0.169 29.575 29.700 0.074 0.000 0.742 50 E HN 0.261 nan 8.360 nan 0.000 0.466 51 E N -0.324 119.923 120.200 0.080 0.000 2.472 51 E HA 0.190 4.540 4.350 0.001 0.000 0.196 51 E C 0.170 176.883 176.600 0.189 0.000 1.033 51 E CA -0.029 56.441 56.400 0.117 0.000 0.886 51 E CB 0.663 30.412 29.700 0.082 0.000 0.944 51 E HN 0.134 nan 8.360 nan 0.000 0.492 52 S N 1.033 116.807 115.700 0.122 0.000 2.565 52 S HA 0.557 5.028 4.470 0.001 0.000 0.276 52 S C 0.120 174.904 174.600 0.307 0.000 1.326 52 S CA -0.282 58.007 58.200 0.148 0.000 1.045 52 S CB 0.942 64.029 63.200 -0.188 0.000 0.918 52 S HN 0.198 nan 8.310 nan 0.000 0.505 53 R N 0.246 121.017 120.500 0.452 0.000 2.548 53 R HA 0.517 4.858 4.340 0.001 0.000 0.280 53 R C 0.766 177.312 176.300 0.410 0.000 1.061 53 R CA 0.307 56.614 56.100 0.345 0.000 0.915 53 R CB 1.446 31.805 30.300 0.097 0.000 1.210 53 R HN 0.888 nan 8.270 nan 0.000 0.442 54 G N 2.651 111.607 108.800 0.259 0.000 2.665 54 G HA2 -0.468 3.492 3.960 0.001 0.000 0.326 54 G HA3 -0.468 3.492 3.960 0.001 0.000 0.326 54 G C 0.453 175.439 174.900 0.143 0.000 1.231 54 G CA 1.025 46.230 45.100 0.175 0.000 0.992 54 G HN 0.717 nan 8.290 nan 0.000 0.549 55 N N 0.126 118.847 118.700 0.035 0.000 2.461 55 N HA 0.258 4.998 4.740 0.001 0.000 0.188 55 N C -0.188 175.178 175.510 -0.240 0.000 1.134 55 N CA 0.376 53.291 53.050 -0.225 0.000 0.878 55 N CB 0.125 38.230 38.487 -0.638 0.000 0.972 55 N HN 0.452 nan 8.380 nan 0.000 0.456 56 Y N 0.550 121.027 120.300 0.296 0.000 2.331 56 Y HA 0.369 4.919 4.550 0.001 0.000 0.338 56 Y C -0.366 175.657 175.900 0.206 0.000 0.976 56 Y CA -1.201 57.045 58.100 0.244 0.000 1.137 56 Y CB 0.963 39.556 38.460 0.222 0.000 1.172 56 Y HN -0.083 nan 8.280 nan 0.000 0.478 57 L N 4.979 126.318 121.223 0.194 0.000 2.276 57 L HA 0.604 4.944 4.340 0.001 0.000 0.286 57 L C -0.925 175.911 176.870 -0.056 0.000 1.061 57 L CA -0.435 54.359 54.840 -0.076 0.000 0.807 57 L CB 0.778 42.840 42.059 0.004 0.000 1.177 57 L HN 0.407 nan 8.230 nan 0.000 0.429 58 V N 4.943 124.771 119.914 -0.143 0.000 2.435 58 V HA 0.420 4.540 4.120 0.001 0.000 0.290 58 V C -0.278 175.732 176.094 -0.139 0.000 1.030 58 V CA -0.732 61.488 62.300 -0.132 0.000 0.881 58 V CB 1.579 33.334 31.823 -0.112 0.000 0.983 58 V HN 0.908 nan 8.190 nan 0.000 0.445 59 D N 3.574 123.901 120.400 -0.123 0.000 2.478 59 D HA 0.221 4.861 4.640 0.001 0.000 0.263 59 D C 1.049 177.324 176.300 -0.043 0.000 1.153 59 D CA -0.274 53.689 54.000 -0.062 0.000 1.038 59 D CB 1.514 42.209 40.800 -0.177 0.000 1.120 59 D HN 0.323 nan 8.370 nan 0.000 0.564 60 V N -2.882 117.046 119.914 0.022 0.000 3.141 60 V HA 0.007 4.127 4.120 0.001 0.000 0.265 60 V C 0.671 176.755 176.094 -0.017 0.000 1.126 60 V CA 1.234 63.544 62.300 0.015 0.000 1.141 60 V CB -0.607 31.248 31.823 0.054 0.000 0.743 60 V HN 0.450 nan 8.190 nan 0.000 0.492 61 D N 0.835 121.211 120.400 -0.039 0.000 2.342 61 D HA 0.269 4.910 4.640 0.001 0.000 0.221 61 D C 1.757 178.017 176.300 -0.066 0.000 1.101 61 D CA 0.905 54.874 54.000 -0.052 0.000 0.837 61 D CB 0.777 41.541 40.800 -0.060 0.000 0.938 61 D HN 0.708 nan 8.370 nan 0.000 0.508 62 G N 1.561 110.318 108.800 -0.072 0.000 2.179 62 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 62 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 62 G C 0.300 175.134 174.900 -0.110 0.000 0.977 62 G CA -0.402 44.649 45.100 -0.080 0.000 0.641 62 G HN 0.213 nan 8.290 nan 0.000 0.533 63 N N 0.370 118.991 118.700 -0.132 0.000 2.513 63 N HA 0.344 5.084 4.740 0.001 0.000 0.268 63 N C 0.279 175.692 175.510 -0.161 0.000 1.180 63 N CA 0.166 53.124 53.050 -0.153 0.000 0.948 63 N CB 1.010 39.377 38.487 -0.199 0.000 1.083 63 N HN 0.575 nan 8.380 nan 0.000 0.455 64 R N 2.619 123.031 120.500 -0.147 0.000 2.388 64 R HA 0.388 4.728 4.340 0.001 0.000 0.314 64 R C -1.028 175.272 176.300 0.000 0.000 0.959 64 R CA -0.435 55.582 56.100 -0.138 0.000 0.851 64 R CB 0.594 30.705 30.300 -0.315 0.000 1.168 64 R HN 0.493 nan 8.270 nan 0.000 0.472 65 M N 4.647 124.296 119.600 0.083 0.000 2.383 65 M HA 0.271 4.751 4.480 0.001 0.000 0.325 65 M C -0.747 175.685 176.300 0.219 0.000 1.092 65 M CA -1.196 54.189 55.300 0.141 0.000 0.961 65 M CB 2.058 34.692 32.600 0.056 0.000 1.672 65 M HN 0.451 nan 8.290 nan 0.000 0.438 66 L N 3.368 124.702 121.223 0.185 0.000 2.562 66 L HA 0.071 4.411 4.340 0.001 0.000 0.271 66 L C -0.434 176.423 176.870 -0.022 0.000 1.167 66 L CA 0.762 55.538 54.840 -0.106 0.000 0.917 66 L CB -0.084 41.997 42.059 0.036 0.000 1.187 66 L HN 0.524 nan 8.230 nan 0.000 0.482 67 D N 5.257 125.621 120.400 -0.059 0.000 2.443 67 D HA 0.192 4.833 4.640 0.001 0.000 0.221 67 D C 0.261 176.550 176.300 -0.019 0.000 1.097 67 D CA -0.099 53.934 54.000 0.055 0.000 0.865 67 D CB 0.551 41.477 40.800 0.211 0.000 1.034 67 D HN 0.624 nan 8.370 nan 0.000 0.511 68 L N 3.582 124.781 121.223 -0.040 0.000 2.741 68 L HA 0.145 4.486 4.340 0.001 0.000 0.237 68 L C 0.432 177.249 176.870 -0.087 0.000 1.178 68 L CA -0.200 54.558 54.840 -0.137 0.000 0.973 68 L CB -0.009 41.940 42.059 -0.183 0.000 1.255 68 L HN 0.408 nan 8.230 nan 0.000 0.498 69 Y N 0.743 120.936 120.300 -0.179 0.000 2.526 69 Y HA 0.005 4.555 4.550 0.001 0.000 0.265 69 Y C 1.674 177.489 175.900 -0.141 0.000 1.092 69 Y CA -0.176 57.816 58.100 -0.181 0.000 1.277 69 Y CB 0.484 38.865 38.460 -0.131 0.000 1.228 69 Y HN 0.315 nan 8.280 nan 0.000 0.507 70 S N 1.610 117.269 115.700 -0.067 0.000 3.559 70 S HA -0.296 4.174 4.470 0.001 0.000 0.369 70 S C -0.087 174.388 174.600 -0.207 0.000 0.987 70 S CA 0.811 58.926 58.200 -0.142 0.000 1.187 70 S CB -2.218 60.856 63.200 -0.211 0.000 0.914 70 S HN 0.603 nan 8.310 nan 0.000 0.480 71 Q N -0.724 118.963 119.800 -0.189 0.000 2.463 71 Q HA -0.235 4.106 4.340 0.001 0.000 0.299 71 Q C 0.796 176.542 176.000 -0.424 0.000 1.353 71 Q CA 1.218 56.881 55.803 -0.233 0.000 0.828 71 Q CB -2.695 25.989 28.738 -0.090 0.000 1.157 71 Q HN 1.801 nan 8.270 nan 0.000 0.436 72 I N -2.913 117.151 120.570 -0.843 0.000 6.835 72 I HA -0.303 3.867 4.170 0.001 0.000 0.126 72 I C 0.532 176.364 176.117 -0.476 0.000 1.824 72 I CA 0.983 61.748 61.300 -0.890 0.000 2.065 72 I CB -2.263 35.381 38.000 -0.594 0.000 3.539 72 I HN 0.493 nan 8.210 nan 0.000 0.178 73 S N 0.521 115.967 115.700 -0.423 0.000 3.698 73 S HA -0.192 4.278 4.470 0.001 0.000 0.338 73 S C 1.096 175.589 174.600 -0.179 0.000 1.089 73 S CA 1.266 59.311 58.200 -0.257 0.000 0.991 73 S CB -0.921 62.157 63.200 -0.204 0.000 0.909 73 S HN 1.404 nan 8.310 nan 0.000 0.485 74 S N -0.690 114.898 115.700 -0.188 0.000 2.632 74 S HA 0.437 4.907 4.470 0.001 0.000 0.237 74 S C 0.246 174.770 174.600 -0.127 0.000 1.037 74 S CA -0.429 57.692 58.200 -0.131 0.000 1.009 74 S CB 0.349 63.475 63.200 -0.123 0.000 0.974 74 S HN 0.458 nan 8.310 nan 0.000 0.544 75 I N 4.345 124.815 120.570 -0.167 0.000 2.291 75 I HA 0.353 4.523 4.170 0.001 0.000 0.290 75 I C -1.630 174.376 176.117 -0.186 0.000 1.050 75 I CA -2.230 58.955 61.300 -0.192 0.000 1.245 75 I CB 1.109 38.917 38.000 -0.320 0.000 1.405 75 I HN 0.077 nan 8.210 nan 0.000 0.478 76 P HA -0.005 nan 4.420 nan 0.000 0.215 76 P C 0.908 178.139 177.300 -0.114 0.000 1.157 76 P CA 1.288 64.308 63.100 -0.132 0.000 0.856 76 P CB 0.570 32.203 31.700 -0.112 0.000 0.786 77 I N -5.027 115.492 120.570 -0.084 0.000 3.326 77 I HA 0.662 4.832 4.170 0.001 0.000 0.336 77 I C 0.163 176.312 176.117 0.054 0.000 1.543 77 I CA -0.637 60.657 61.300 -0.010 0.000 1.013 77 I CB 0.340 38.322 38.000 -0.030 0.000 1.468 77 I HN 0.038 nan 8.210 nan 0.000 0.515 78 G N 1.235 109.976 108.800 -0.098 0.000 2.795 78 G HA2 -0.242 3.718 3.960 0.001 0.000 0.664 78 G HA3 -0.242 3.718 3.960 0.001 0.000 0.664 78 G C -0.849 173.959 174.900 -0.153 0.000 1.381 78 G CA -0.747 44.253 45.100 -0.168 0.000 0.853 78 G HN 0.403 nan 8.290 nan 0.000 0.545 79 Y N 0.508 120.873 120.300 0.108 0.000 2.336 79 Y HA 0.392 4.942 4.550 0.001 0.000 0.331 79 Y C 1.789 177.755 175.900 0.110 0.000 1.211 79 Y CA 0.875 59.052 58.100 0.129 0.000 1.346 79 Y CB 1.298 39.868 38.460 0.182 0.000 1.271 79 Y HN 1.119 nan 8.280 nan 0.000 0.538 80 S N 1.018 116.882 115.700 0.273 0.000 3.559 80 S HA -0.259 4.211 4.470 0.001 0.000 0.369 80 S C -0.232 174.434 174.600 0.110 0.000 0.987 80 S CA 0.340 58.641 58.200 0.169 0.000 1.187 80 S CB -1.828 61.462 63.200 0.150 0.000 0.914 80 S HN 0.684 nan 8.310 nan 0.000 0.480 81 H N 1.858 120.971 119.070 0.072 0.000 3.004 81 H HA 0.096 4.653 4.556 0.001 0.000 0.316 81 H C -1.494 173.857 175.328 0.039 0.000 1.014 81 H CA -1.174 54.902 56.048 0.046 0.000 1.454 81 H CB 0.797 30.574 29.762 0.025 0.000 1.472 81 H HN 0.074 nan 8.280 nan 0.000 0.571 82 P HA -0.145 nan 4.420 nan 0.000 0.216 82 P C 1.113 178.538 177.300 0.208 0.000 1.150 82 P CA 1.946 65.108 63.100 0.102 0.000 0.843 82 P CB 0.113 31.817 31.700 0.006 0.000 0.787 83 A N -0.739 122.317 122.820 0.394 0.000 1.930 83 A HA -0.130 4.191 4.320 0.001 0.000 0.217 83 A C 2.183 179.829 177.584 0.104 0.000 1.175 83 A CA 1.264 53.402 52.037 0.168 0.000 0.627 83 A CB -1.481 17.542 19.000 0.039 0.000 0.815 83 A HN 0.130 nan 8.150 nan 0.000 0.443 84 L N -0.760 120.541 121.223 0.129 0.000 2.109 84 L HA -0.101 4.239 4.340 0.001 0.000 0.207 84 L C 2.470 179.393 176.870 0.087 0.000 1.086 84 L CA 0.686 55.582 54.840 0.092 0.000 0.760 84 L CB -0.646 41.469 42.059 0.093 0.000 0.910 84 L HN 0.213 nan 8.230 nan 0.000 0.437 85 V N 0.920 120.889 119.914 0.091 0.000 2.287 85 V HA -0.358 3.762 4.120 0.001 0.000 0.248 85 V C 3.176 179.298 176.094 0.048 0.000 1.053 85 V CA 2.622 64.956 62.300 0.056 0.000 1.027 85 V CB -1.054 30.800 31.823 0.052 0.000 0.646 85 V HN 0.570 nan 8.190 nan 0.000 0.447 86 K N -0.293 120.142 120.400 0.059 0.000 2.057 86 K HA -0.123 4.197 4.320 0.001 0.000 0.207 86 K C 2.031 178.666 176.600 0.058 0.000 1.049 86 K CA 1.905 58.223 56.287 0.051 0.000 0.931 86 K CB -0.936 31.594 32.500 0.050 0.000 0.714 86 K HN 0.515 nan 8.250 nan 0.000 0.440 87 L N 0.429 121.697 121.223 0.074 0.000 2.012 87 L HA -0.191 4.149 4.340 0.001 0.000 0.210 87 L C 2.589 179.545 176.870 0.143 0.000 1.073 87 L CA 1.304 56.206 54.840 0.104 0.000 0.748 87 L CB -0.520 41.613 42.059 0.123 0.000 0.891 87 L HN 0.234 nan 8.230 nan 0.000 0.431 88 V N -0.725 119.251 119.914 0.102 0.000 2.626 88 V HA -0.261 3.860 4.120 0.001 0.000 0.252 88 V C 2.276 178.374 176.094 0.006 0.000 1.067 88 V CA 1.459 63.767 62.300 0.013 0.000 1.081 88 V CB -0.492 31.238 31.823 -0.155 0.000 0.686 88 V HN 0.509 nan 8.190 nan 0.000 0.468 89 Q N -0.725 119.088 119.800 0.021 0.000 2.378 89 Q HA -0.042 4.299 4.340 0.001 0.000 0.205 89 Q C 0.513 176.534 176.000 0.035 0.000 0.954 89 Q CA 0.310 56.124 55.803 0.017 0.000 0.901 89 Q CB 0.061 28.810 28.738 0.017 0.000 0.981 89 Q HN 0.547 nan 8.270 nan 0.000 0.483 90 Q N 0.766 120.600 119.800 0.056 0.000 2.286 90 Q HA 0.042 4.382 4.340 0.001 0.000 0.267 90 Q C -1.808 174.230 176.000 0.062 0.000 1.028 90 Q CA -1.538 54.298 55.803 0.055 0.000 0.901 90 Q CB 0.513 29.286 28.738 0.059 0.000 1.183 90 Q HN 0.051 nan 8.270 nan 0.000 0.392 91 P HA -0.174 nan 4.420 nan 0.000 0.219 91 P C 0.535 177.865 177.300 0.050 0.000 1.146 91 P CA 1.262 64.389 63.100 0.045 0.000 0.808 91 P CB 0.452 32.171 31.700 0.031 0.000 0.779 92 Q N -1.162 118.666 119.800 0.045 0.000 2.369 92 Q HA -0.047 4.294 4.340 0.001 0.000 0.206 92 Q C 1.337 177.364 176.000 0.045 0.000 0.963 92 Q CA 0.929 56.755 55.803 0.038 0.000 0.894 92 Q CB -0.779 27.975 28.738 0.026 0.000 0.965 92 Q HN 0.280 nan 8.270 nan 0.000 0.475 93 N N -0.579 118.168 118.700 0.077 0.000 2.336 93 N HA 0.027 4.768 4.740 0.001 0.000 0.189 93 N C 1.136 176.756 175.510 0.183 0.000 1.113 93 N CA 0.146 53.256 53.050 0.100 0.000 0.858 93 N CB 0.356 38.943 38.487 0.166 0.000 0.970 93 N HN 0.068 nan 8.380 nan 0.000 0.471 94 V N 0.422 120.436 119.914 0.167 0.000 2.255 94 V HA -0.239 3.881 4.120 0.001 0.000 0.247 94 V C 2.462 178.648 176.094 0.153 0.000 1.051 94 V CA 1.967 64.381 62.300 0.190 0.000 1.018 94 V CB -0.724 31.160 31.823 0.101 0.000 0.641 94 V HN 0.353 nan 8.190 nan 0.000 0.445 95 S N -0.649 115.093 115.700 0.070 0.000 2.383 95 S HA -0.259 4.212 4.470 0.001 0.000 0.229 95 S C 2.053 176.645 174.600 -0.012 0.000 1.030 95 S CA 2.419 60.637 58.200 0.030 0.000 1.002 95 S CB -0.472 62.735 63.200 0.011 0.000 0.829 95 S HN 0.708 nan 8.310 nan 0.000 0.467 96 T N 1.002 115.506 114.554 -0.082 0.000 2.759 96 T HA -0.048 4.302 4.350 0.001 0.000 0.269 96 T C 1.231 175.750 174.700 -0.302 0.000 1.042 96 T CA 1.666 63.625 62.100 -0.235 0.000 1.140 96 T CB -0.474 68.165 68.868 -0.383 0.000 0.864 96 T HN 0.543 nan 8.240 nan 0.000 0.455 97 F N 0.768 120.701 119.950 -0.029 0.000 2.456 97 F HA 0.230 4.757 4.527 0.001 0.000 0.298 97 F C 1.968 177.738 175.800 -0.050 0.000 1.104 97 F CA 0.359 58.334 58.000 -0.043 0.000 1.435 97 F CB -0.214 38.767 39.000 -0.032 0.000 1.078 97 F HN 0.213 nan 8.300 nan 0.000 0.546 98 I N -3.907 116.731 120.570 0.113 0.000 4.139 98 I HA 0.292 4.463 4.170 0.001 0.000 0.335 98 I C -0.310 175.820 176.117 0.021 0.000 1.327 98 I CA 0.076 61.413 61.300 0.061 0.000 1.112 98 I CB 0.145 38.184 38.000 0.065 0.000 1.058 98 I HN -0.173 nan 8.210 nan 0.000 0.396 99 N N 3.375 122.076 118.700 0.001 0.000 2.851 99 N HA 0.286 5.026 4.740 0.001 0.000 0.248 99 N C -1.013 174.479 175.510 -0.029 0.000 1.221 99 N CA -0.216 52.832 53.050 -0.004 0.000 0.847 99 N CB 1.265 39.752 38.487 -0.000 0.000 1.150 99 N HN 0.288 nan 8.380 nan 0.000 0.507 100 R N 2.002 122.478 120.500 -0.039 0.000 2.267 100 R HA 0.318 4.658 4.340 0.001 0.000 0.319 100 R C -2.262 174.049 176.300 0.019 0.000 1.067 100 R CA -0.939 55.110 56.100 -0.086 0.000 0.936 100 R CB 0.465 30.618 30.300 -0.246 0.000 1.006 100 R HN 0.156 nan 8.270 nan 0.000 0.452 101 P HA 0.193 nan 4.420 nan 0.000 0.284 101 P C -1.314 176.067 177.300 0.134 0.000 1.258 101 P CA -0.623 62.502 63.100 0.041 0.000 0.824 101 P CB 1.482 33.150 31.700 -0.054 0.000 1.038 102 A N 2.783 125.668 122.820 0.109 0.000 2.785 102 A HA 0.106 4.426 4.320 0.001 0.000 0.294 102 A C 1.416 178.971 177.584 -0.048 0.000 1.597 102 A CA -0.213 51.858 52.037 0.057 0.000 1.283 102 A CB -1.364 17.664 19.000 0.048 0.000 1.088 102 A HN 0.647 nan 8.150 nan 0.000 0.568 103 L N 2.178 123.331 121.223 -0.117 0.000 2.129 103 L HA -0.201 4.140 4.340 0.001 0.000 0.212 103 L C 2.644 179.349 176.870 -0.275 0.000 1.087 103 L CA 1.516 56.183 54.840 -0.289 0.000 0.757 103 L CB -0.252 41.594 42.059 -0.356 0.000 0.896 103 L HN 0.760 nan 8.230 nan 0.000 0.434 104 G N 0.244 108.899 108.800 -0.241 0.000 2.471 104 G HA2 -0.172 3.788 3.960 0.001 0.000 0.219 104 G HA3 -0.172 3.788 3.960 0.001 0.000 0.219 104 G C 1.430 176.382 174.900 0.086 0.000 1.125 104 G CA 0.971 45.988 45.100 -0.138 0.000 0.775 104 G HN 0.619 nan 8.290 nan 0.000 0.548 105 I N -4.273 116.348 120.570 0.086 0.000 4.244 105 I HA 0.459 4.629 4.170 0.001 0.000 0.318 105 I C 0.596 176.733 176.117 0.034 0.000 1.282 105 I CA 0.137 61.504 61.300 0.112 0.000 1.276 105 I CB 0.545 38.663 38.000 0.196 0.000 1.183 105 I HN -0.131 nan 8.210 nan 0.000 0.431 106 L N 4.302 125.516 121.223 -0.014 0.000 2.625 106 L HA 0.503 4.844 4.340 0.001 0.000 0.255 106 L C -2.526 174.290 176.870 -0.091 0.000 1.493 106 L CA -1.441 53.382 54.840 -0.028 0.000 0.796 106 L CB 0.784 42.844 42.059 0.002 0.000 1.064 106 L HN 0.007 nan 8.230 nan 0.000 0.516 107 P HA 0.221 nan 4.420 nan 0.000 0.272 107 P C -2.447 174.780 177.300 -0.122 0.000 1.223 107 P CA -0.877 62.056 63.100 -0.279 0.000 0.784 107 P CB -0.121 31.350 31.700 -0.382 0.000 0.923 108 P HA 0.120 nan 4.420 nan 0.000 0.274 108 P C 0.908 178.241 177.300 0.055 0.000 1.237 108 P CA -0.203 62.893 63.100 -0.005 0.000 0.793 108 P CB 1.068 32.771 31.700 0.004 0.000 0.977 109 E N 1.910 122.134 120.200 0.041 0.000 2.097 109 E HA -0.257 4.093 4.350 0.001 0.000 0.196 109 E C 1.290 177.930 176.600 0.065 0.000 1.000 109 E CA 1.851 58.280 56.400 0.047 0.000 0.804 109 E CB -0.275 29.441 29.700 0.027 0.000 0.740 109 E HN 0.647 nan 8.360 nan 0.000 0.454 110 N N -0.860 117.879 118.700 0.066 0.000 2.370 110 N HA -0.075 4.665 4.740 0.001 0.000 0.198 110 N C 1.449 177.011 175.510 0.086 0.000 1.156 110 N CA -0.191 52.891 53.050 0.053 0.000 0.839 110 N CB -0.104 38.396 38.487 0.023 0.000 0.989 110 N HN 0.076 nan 8.380 nan 0.000 0.468 111 F N 1.547 121.478 119.950 -0.032 0.000 2.134 111 F HA -0.117 4.410 4.527 0.000 0.000 0.299 111 F C 1.840 177.619 175.800 -0.035 0.000 1.097 111 F CA 1.111 59.090 58.000 -0.036 0.000 1.264 111 F CB -0.230 38.751 39.000 -0.032 0.000 1.001 111 F HN -0.084 nan 8.300 nan 0.000 0.479 112 V N 0.274 120.137 119.914 -0.085 0.000 2.379 112 V HA -0.174 3.947 4.120 0.001 0.000 0.245 112 V C 2.712 178.709 176.094 -0.162 0.000 1.044 112 V CA 2.132 64.320 62.300 -0.187 0.000 1.036 112 V CB -1.708 30.080 31.823 -0.058 0.000 0.664 112 V HN 0.451 nan 8.190 nan 0.000 0.453 113 E N 0.841 120.987 120.200 -0.089 0.000 2.077 113 E HA -0.325 4.025 4.350 0.001 0.000 0.193 113 E C 2.097 178.639 176.600 -0.097 0.000 0.989 113 E CA 1.875 58.230 56.400 -0.075 0.000 0.800 113 E CB -0.531 29.144 29.700 -0.041 0.000 0.746 113 E HN 0.572 nan 8.360 nan 0.000 0.452 114 K N -0.038 120.296 120.400 -0.109 0.000 2.148 114 K HA 0.119 4.439 4.320 0.001 0.000 0.204 114 K C 2.048 178.556 176.600 -0.155 0.000 1.050 114 K CA 0.905 57.127 56.287 -0.109 0.000 0.942 114 K CB -0.411 32.042 32.500 -0.079 0.000 0.724 114 K HN 0.422 nan 8.250 nan 0.000 0.446 115 L N 0.113 121.185 121.223 -0.251 0.000 2.083 115 L HA -0.135 4.205 4.340 0.001 0.000 0.209 115 L C 2.381 179.153 176.870 -0.162 0.000 1.083 115 L CA 1.254 55.937 54.840 -0.262 0.000 0.752 115 L CB -0.287 41.521 42.059 -0.419 0.000 0.899 115 L HN 0.173 nan 8.230 nan 0.000 0.433 116 R N 0.037 120.452 120.500 -0.140 0.000 2.115 116 R HA -0.141 4.200 4.340 0.001 0.000 0.230 116 R C 1.942 178.188 176.300 -0.089 0.000 1.111 116 R CA 1.152 57.192 56.100 -0.099 0.000 0.976 116 R CB -0.152 30.098 30.300 -0.083 0.000 0.870 116 R HN 0.507 nan 8.270 nan 0.000 0.445 117 E N -0.030 120.117 120.200 -0.089 0.000 2.285 117 E HA -0.069 4.281 4.350 0.001 0.000 0.194 117 E C 1.477 178.025 176.600 -0.087 0.000 0.997 117 E CA 1.105 57.458 56.400 -0.080 0.000 0.845 117 E CB 0.313 29.972 29.700 -0.067 0.000 0.782 117 E HN 0.308 nan 8.360 nan 0.000 0.491 118 S N 0.255 115.899 115.700 -0.092 0.000 3.064 118 S HA 0.104 4.575 4.470 0.001 0.000 0.170 118 S C 1.778 176.325 174.600 -0.090 0.000 0.713 118 S CA -0.446 57.701 58.200 -0.088 0.000 0.891 118 S CB -0.529 62.628 63.200 -0.071 0.000 0.772 118 S HN 0.041 nan 8.310 nan 0.000 0.701 119 L N 1.339 122.526 121.223 -0.061 0.000 2.083 119 L HA 0.075 4.416 4.340 0.001 0.000 0.209 119 L C 2.536 179.493 176.870 0.144 0.000 1.083 119 L CA 0.971 55.828 54.840 0.028 0.000 0.752 119 L CB -0.675 41.354 42.059 -0.050 0.000 0.899 119 L HN 0.382 nan 8.230 nan 0.000 0.433 120 L N -0.678 120.570 121.223 0.042 0.000 2.217 120 L HA -0.123 4.217 4.340 0.001 0.000 0.211 120 L C 2.686 179.534 176.870 -0.037 0.000 1.107 120 L CA 1.131 56.001 54.840 0.050 0.000 0.783 120 L CB -0.552 41.498 42.059 -0.015 0.000 0.919 120 L HN 0.367 nan 8.230 nan 0.000 0.442 121 S N -0.216 115.430 115.700 -0.090 0.000 2.515 121 S HA -0.048 4.423 4.470 0.001 0.000 0.231 121 S C 1.233 175.697 174.600 -0.228 0.000 0.987 121 S CA 0.630 58.744 58.200 -0.144 0.000 0.936 121 S CB -0.214 62.897 63.200 -0.147 0.000 0.766 121 S HN 0.309 nan 8.310 nan 0.000 0.528 122 V N -1.807 117.949 119.914 -0.264 0.000 2.988 122 V HA 0.768 4.888 4.120 0.001 0.000 0.356 122 V C 0.442 176.394 176.094 -0.237 0.000 1.380 122 V CA -0.767 61.294 62.300 -0.398 0.000 1.184 122 V CB -0.801 30.440 31.823 -0.971 0.000 1.204 122 V HN 0.499 nan 8.190 nan 0.000 0.530 123 A N 2.130 124.762 122.820 -0.313 0.000 2.511 123 A HA 0.624 4.944 4.320 0.001 0.000 0.242 123 A C -1.827 175.457 177.584 -0.500 0.000 1.069 123 A CA -0.615 51.020 52.037 -0.671 0.000 0.763 123 A CB -0.395 18.419 19.000 -0.310 0.000 1.001 123 A HN 0.528 nan 8.150 nan 0.000 0.498 124 P HA 0.149 nan 4.420 nan 0.000 0.272 124 P C -0.404 176.788 177.300 -0.180 0.000 1.230 124 P CA -0.304 62.605 63.100 -0.319 0.000 0.788 124 P CB 0.407 31.887 31.700 -0.367 0.000 0.949 125 K N 0.825 121.193 120.400 -0.054 0.000 2.448 125 K HA 0.248 4.569 4.320 0.001 0.000 0.278 125 K C 1.255 177.827 176.600 -0.047 0.000 1.009 125 K CA 0.941 57.204 56.287 -0.039 0.000 0.995 125 K CB -0.434 32.070 32.500 0.007 0.000 0.917 125 K HN 0.844 nan 8.250 nan 0.000 0.481 126 G N 2.437 111.215 108.800 -0.036 0.000 2.168 126 G HA2 -0.296 3.665 3.960 0.001 0.000 0.263 126 G HA3 -0.296 3.665 3.960 0.001 0.000 0.263 126 G C 0.034 174.920 174.900 -0.023 0.000 0.977 126 G CA 0.188 45.276 45.100 -0.019 0.000 0.659 126 G HN 0.544 nan 8.290 nan 0.000 0.533 127 M N 1.692 121.263 119.600 -0.050 0.000 2.027 127 M HA 0.355 4.835 4.480 0.001 0.000 0.329 127 M C 1.349 177.640 176.300 -0.016 0.000 0.971 127 M CA 0.206 55.488 55.300 -0.030 0.000 0.933 127 M CB 1.674 34.258 32.600 -0.027 0.000 1.392 127 M HN 0.315 nan 8.290 nan 0.000 0.394 128 S N 0.901 116.584 115.700 -0.028 0.000 2.528 128 S HA 0.118 4.589 4.470 0.001 0.000 0.219 128 S C 0.613 175.174 174.600 -0.064 0.000 0.985 128 S CA 0.035 58.217 58.200 -0.030 0.000 0.914 128 S CB 0.255 63.438 63.200 -0.027 0.000 0.776 128 S HN 0.620 nan 8.310 nan 0.000 0.526 129 Q N 0.783 120.477 119.800 -0.176 0.000 2.214 129 Q HA 0.690 5.031 4.340 0.001 0.000 0.251 129 Q C -1.161 174.627 176.000 -0.355 0.000 0.936 129 Q CA -0.595 54.983 55.803 -0.375 0.000 0.894 129 Q CB 1.903 30.150 28.738 -0.819 0.000 1.252 129 Q HN 0.406 nan 8.270 nan 0.000 0.448 130 L N 1.936 122.976 121.223 -0.306 0.000 2.493 130 L HA 0.562 4.902 4.340 0.001 0.000 0.265 130 L C -1.767 174.928 176.870 -0.292 0.000 0.954 130 L CA -0.164 54.474 54.840 -0.336 0.000 0.844 130 L CB 1.786 43.639 42.059 -0.342 0.000 1.302 130 L HN 0.619 nan 8.230 nan 0.000 0.405 131 I N 3.065 123.358 120.570 -0.461 0.000 2.545 131 I HA 0.532 4.703 4.170 0.001 0.000 0.292 131 I C -0.146 175.721 176.117 -0.417 0.000 1.040 131 I CA -0.561 60.480 61.300 -0.431 0.000 1.068 131 I CB 2.571 40.218 38.000 -0.589 0.000 1.251 131 I HN 0.735 nan 8.210 nan 0.000 0.424 132 T N 3.848 118.291 114.554 -0.186 0.000 2.928 132 T HA 0.734 5.084 4.350 0.001 0.000 0.284 132 T C -0.303 174.341 174.700 -0.093 0.000 1.008 132 T CA -0.758 61.281 62.100 -0.102 0.000 1.057 132 T CB 1.754 70.647 68.868 0.041 0.000 1.018 132 T HN 0.320 nan 8.240 nan 0.000 0.493 133 M N 0.511 120.062 119.600 -0.081 0.000 2.622 133 M HA 0.536 5.017 4.480 0.001 0.000 0.276 133 M C 0.864 177.152 176.300 -0.020 0.000 1.265 133 M CA -0.974 54.300 55.300 -0.043 0.000 0.850 133 M CB 1.655 34.226 32.600 -0.048 0.000 1.720 133 M HN 0.831 nan 8.290 nan 0.000 0.465 134 A N 0.450 123.278 122.820 0.013 0.000 2.067 134 A HA 0.214 4.534 4.320 0.001 0.000 0.217 134 A C 0.808 178.398 177.584 0.010 0.000 1.156 134 A CA 1.235 53.289 52.037 0.028 0.000 0.683 134 A CB -0.177 18.865 19.000 0.071 0.000 0.808 134 A HN 0.963 nan 8.150 nan 0.000 0.455 135 C N -5.695 113.600 119.300 -0.009 0.000 3.316 135 C HA 0.757 5.217 4.460 0.001 0.000 0.360 135 C C 1.673 176.636 174.990 -0.045 0.000 1.560 135 C CA 0.033 59.042 59.018 -0.014 0.000 1.229 135 C CB 0.997 28.737 27.740 0.000 0.000 1.823 135 C HN 0.432 nan 8.230 nan 0.000 0.440 136 G N 0.781 109.565 108.800 -0.026 0.000 2.421 136 G HA2 0.061 4.022 3.960 0.001 0.000 0.217 136 G HA3 0.061 4.022 3.960 0.001 0.000 0.217 136 G C 1.429 176.289 174.900 -0.067 0.000 1.143 136 G CA 1.319 46.396 45.100 -0.037 0.000 0.784 136 G HN 0.828 nan 8.290 nan 0.000 0.541 137 S N 0.110 115.783 115.700 -0.046 0.000 2.345 137 S HA -0.173 4.297 4.470 0.001 0.000 0.219 137 S C 2.599 177.134 174.600 -0.109 0.000 1.031 137 S CA 1.489 59.647 58.200 -0.069 0.000 0.984 137 S CB -0.534 62.647 63.200 -0.032 0.000 0.874 137 S HN 0.758 nan 8.310 nan 0.000 0.451 138 C N 1.107 120.363 119.300 -0.073 0.000 2.448 138 C HA 0.138 4.598 4.460 0.001 0.000 0.280 138 C C 2.665 177.588 174.990 -0.111 0.000 1.398 138 C CA 0.007 58.984 59.018 -0.069 0.000 1.774 138 C CB -1.568 26.162 27.740 -0.017 0.000 1.888 138 C HN 0.369 nan 8.230 nan 0.000 0.519 139 S N 2.352 117.970 115.700 -0.137 0.000 2.348 139 S HA -0.148 4.322 4.470 0.001 0.000 0.221 139 S C 1.809 176.164 174.600 -0.408 0.000 1.033 139 S CA 1.863 59.959 58.200 -0.172 0.000 1.010 139 S CB -0.415 62.660 63.200 -0.208 0.000 0.891 139 S HN 0.692 nan 8.310 nan 0.000 0.442 140 N N 1.048 119.476 118.700 -0.453 0.000 2.216 140 N HA -0.025 4.715 4.740 0.001 0.000 0.183 140 N C 1.694 176.513 175.510 -1.153 0.000 1.017 140 N CA 0.730 53.303 53.050 -0.795 0.000 0.861 140 N CB -0.337 37.750 38.487 -0.666 0.000 0.986 140 N HN 0.392 nan 8.380 nan 0.000 0.428 141 E N 1.066 120.876 120.200 -0.649 0.000 2.038 141 E HA -0.094 4.257 4.350 0.001 0.000 0.195 141 E C 1.376 177.814 176.600 -0.270 0.000 1.000 141 E CA 0.780 56.961 56.400 -0.365 0.000 0.803 141 E CB -0.331 29.312 29.700 -0.094 0.000 0.750 141 E HN 0.419 nan 8.360 nan 0.000 0.448 142 N N 0.503 119.041 118.700 -0.270 0.000 2.331 142 N HA -0.058 4.682 4.740 0.001 0.000 0.180 142 N C 1.750 176.950 175.510 -0.515 0.000 1.019 142 N CA 0.867 53.806 53.050 -0.185 0.000 0.881 142 N CB 0.038 38.558 38.487 0.055 0.000 0.972 142 N HN 0.083 nan 8.380 nan 0.000 0.435 143 A N 0.979 123.206 122.820 -0.988 0.000 1.898 143 A HA -0.054 4.266 4.320 0.001 0.000 0.216 143 A C 2.001 179.289 177.584 -0.493 0.000 1.181 143 A CA 0.852 52.220 52.037 -1.115 0.000 0.620 143 A CB -0.933 17.419 19.000 -1.080 0.000 0.819 143 A HN 0.239 nan 8.150 nan 0.000 0.442 144 F N 0.244 119.928 119.950 -0.444 0.000 2.095 144 F HA -0.221 4.307 4.527 0.001 0.000 0.298 144 F C 2.515 178.020 175.800 -0.491 0.000 1.104 144 F CA 1.334 59.029 58.000 -0.508 0.000 1.232 144 F CB -0.153 38.674 39.000 -0.288 0.000 0.987 144 F HN 0.170 nan 8.300 nan 0.000 0.475 145 K N -0.130 120.313 120.400 0.071 0.000 2.097 145 K HA -0.108 4.212 4.320 0.001 0.000 0.205 145 K C 1.909 178.615 176.600 0.177 0.000 1.050 145 K CA 1.722 58.153 56.287 0.241 0.000 0.938 145 K CB -0.570 32.063 32.500 0.222 0.000 0.718 145 K HN 0.172 nan 8.250 nan 0.000 0.442 146 T N 1.966 116.556 114.554 0.060 0.000 2.759 146 T HA -0.112 4.239 4.350 0.001 0.000 0.269 146 T C 1.932 176.782 174.700 0.249 0.000 1.042 146 T CA 1.129 63.306 62.100 0.128 0.000 1.140 146 T CB -0.153 68.715 68.868 0.001 0.000 0.864 146 T HN 0.141 nan 8.240 nan 0.000 0.455 147 I N -0.119 120.520 120.570 0.115 0.000 2.252 147 I HA -0.082 4.088 4.170 0.001 0.000 0.245 147 I C 1.949 178.294 176.117 0.381 0.000 1.102 147 I CA 1.351 62.801 61.300 0.249 0.000 1.385 147 I CB -0.343 37.616 38.000 -0.068 0.000 1.064 147 I HN 0.228 nan 8.210 nan 0.000 0.414 148 F N 0.246 120.377 119.950 0.301 0.000 2.134 148 F HA -0.245 4.282 4.527 0.001 0.000 0.299 148 F C 2.598 178.587 175.800 0.314 0.000 1.097 148 F CA 1.065 59.231 58.000 0.276 0.000 1.264 148 F CB -0.375 38.713 39.000 0.146 0.000 1.001 148 F HN -0.039 nan 8.300 nan 0.000 0.479 149 M N -1.071 118.805 119.600 0.460 0.000 2.080 149 M HA -0.254 4.226 4.480 0.001 0.000 0.260 149 M C 2.097 178.597 176.300 0.335 0.000 1.068 149 M CA 2.013 57.526 55.300 0.356 0.000 1.109 149 M CB -0.712 32.074 32.600 0.309 0.000 1.342 149 M HN 0.417 nan 8.290 nan 0.000 0.405 150 W N 0.105 121.501 121.300 0.160 0.000 2.335 150 W HA -0.276 4.385 4.660 0.001 0.000 0.311 150 W C 2.139 178.676 176.519 0.031 0.000 1.213 150 W CA 1.637 58.982 57.345 0.001 0.000 1.274 150 W CB -0.773 28.572 29.460 -0.191 0.000 1.148 150 W HN 0.194 nan 8.180 nan 0.000 0.498 151 Y N 1.232 121.521 120.300 -0.019 0.000 2.145 151 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 151 Y C 2.683 178.507 175.900 -0.127 0.000 1.145 151 Y CA 2.430 60.364 58.100 -0.275 0.000 1.148 151 Y CB -0.439 38.071 38.460 0.083 0.000 0.981 151 Y HN -0.240 nan 8.280 nan 0.000 0.507 152 R N -0.625 120.056 120.500 0.301 0.000 2.096 152 R HA -0.154 4.187 4.340 0.001 0.000 0.235 152 R C 2.587 178.907 176.300 0.033 0.000 1.127 152 R CA 1.235 57.467 56.100 0.220 0.000 0.968 152 R CB -1.242 29.193 30.300 0.225 0.000 0.861 152 R HN 0.276 nan 8.270 nan 0.000 0.440 153 S N 0.813 116.495 115.700 -0.030 0.000 2.382 153 S HA -0.128 4.343 4.470 0.001 0.000 0.228 153 S C 1.665 176.131 174.600 -0.224 0.000 1.027 153 S CA 1.360 59.499 58.200 -0.101 0.000 0.991 153 S CB 0.105 63.263 63.200 -0.070 0.000 0.823 153 S HN 0.271 nan 8.310 nan 0.000 0.469 154 K N 0.728 120.874 120.400 -0.424 0.000 2.057 154 K HA -0.072 4.248 4.320 0.001 0.000 0.207 154 K C 2.224 178.648 176.600 -0.295 0.000 1.049 154 K CA 1.678 57.686 56.287 -0.466 0.000 0.931 154 K CB -0.133 31.894 32.500 -0.788 0.000 0.714 154 K HN 0.497 nan 8.250 nan 0.000 0.440 155 E N 0.399 120.463 120.200 -0.227 0.000 2.072 155 E HA -0.191 4.160 4.350 0.001 0.000 0.191 155 E C 2.034 178.598 176.600 -0.060 0.000 0.985 155 E CA 1.221 57.561 56.400 -0.101 0.000 0.801 155 E CB -0.008 29.708 29.700 0.027 0.000 0.750 155 E HN 0.354 nan 8.360 nan 0.000 0.452 156 R N 0.614 121.084 120.500 -0.049 0.000 2.246 156 R HA 0.155 4.495 4.340 0.001 0.000 0.199 156 R C 1.402 177.663 176.300 -0.064 0.000 0.984 156 R CA 0.720 56.798 56.100 -0.036 0.000 1.015 156 R CB -0.123 30.171 30.300 -0.010 0.000 0.930 156 R HN 0.119 nan 8.270 nan 0.000 0.475 157 G N 0.575 109.321 108.800 -0.090 0.000 2.651 157 G HA2 -0.550 3.410 3.960 0.001 0.000 0.315 157 G HA3 -0.550 3.410 3.960 0.001 0.000 0.315 157 G C 1.000 175.849 174.900 -0.085 0.000 1.258 157 G CA 1.447 46.492 45.100 -0.091 0.000 1.002 157 G HN 0.600 nan 8.290 nan 0.000 0.551 158 Q N -0.458 119.299 119.800 -0.071 0.000 2.435 158 Q HA 0.555 4.895 4.340 0.001 0.000 0.207 158 Q C 1.915 177.869 176.000 -0.077 0.000 0.956 158 Q CA 1.901 57.662 55.803 -0.069 0.000 0.917 158 Q CB -0.232 28.474 28.738 -0.052 0.000 0.997 158 Q HN 1.211 nan 8.270 nan 0.000 0.497 159 S N 0.383 116.039 115.700 -0.073 0.000 2.579 159 S HA 0.600 5.071 4.470 0.001 0.000 0.275 159 S C 0.489 175.017 174.600 -0.119 0.000 1.345 159 S CA -0.011 58.146 58.200 -0.071 0.000 1.031 159 S CB 1.053 64.227 63.200 -0.044 0.000 0.892 159 S HN 0.867 nan 8.310 nan 0.000 0.529 160 A N 2.020 124.768 122.820 -0.118 0.000 2.257 160 A HA 0.645 4.966 4.320 0.001 0.000 0.289 160 A C -0.271 177.243 177.584 -0.117 0.000 1.095 160 A CA -0.661 51.254 52.037 -0.202 0.000 0.836 160 A CB -0.067 18.858 19.000 -0.126 0.000 1.111 160 A HN 0.724 nan 8.150 nan 0.000 0.497 161 F N 1.501 121.454 119.950 0.006 0.000 2.612 161 F HA 0.124 4.651 4.527 0.001 0.000 0.389 161 F C 1.630 177.430 175.800 0.001 0.000 1.055 161 F CA 0.608 58.611 58.000 0.005 0.000 1.232 161 F CB 0.307 39.312 39.000 0.008 0.000 1.044 161 F HN 0.610 nan 8.300 nan 0.000 0.560 162 S N 2.458 118.264 115.700 0.178 0.000 2.614 162 S HA 0.385 4.856 4.470 0.001 0.000 0.265 162 S C 1.123 175.772 174.600 0.082 0.000 1.303 162 S CA -0.472 57.784 58.200 0.094 0.000 1.000 162 S CB 1.587 64.824 63.200 0.061 0.000 0.935 162 S HN 0.765 nan 8.310 nan 0.000 0.551 163 K N 0.851 121.282 120.400 0.051 0.000 2.063 163 K HA -0.124 4.196 4.320 0.001 0.000 0.208 163 K C 2.023 178.635 176.600 0.021 0.000 1.048 163 K CA 2.018 58.325 56.287 0.034 0.000 0.928 163 K CB -1.634 30.880 32.500 0.022 0.000 0.713 163 K HN 0.895 nan 8.250 nan 0.000 0.442 164 E N 0.166 120.377 120.200 0.018 0.000 2.085 164 E HA -0.234 4.116 4.350 0.001 0.000 0.194 164 E C 2.107 178.706 176.600 -0.001 0.000 0.994 164 E CA 1.552 57.956 56.400 0.007 0.000 0.801 164 E CB -0.031 29.673 29.700 0.007 0.000 0.743 164 E HN 0.765 nan 8.360 nan 0.000 0.453 165 E N 0.245 120.451 120.200 0.010 0.000 2.072 165 E HA -0.164 4.186 4.350 0.001 0.000 0.191 165 E C 2.262 178.836 176.600 -0.044 0.000 0.985 165 E CA 0.998 57.393 56.400 -0.009 0.000 0.801 165 E CB -0.036 29.682 29.700 0.030 0.000 0.750 165 E HN 0.298 nan 8.360 nan 0.000 0.452 166 L N 0.803 122.008 121.223 -0.030 0.000 2.083 166 L HA -0.205 4.135 4.340 0.001 0.000 0.209 166 L C 2.247 179.086 176.870 -0.052 0.000 1.083 166 L CA 1.253 56.056 54.840 -0.062 0.000 0.752 166 L CB -0.252 41.796 42.059 -0.019 0.000 0.899 166 L HN 0.133 nan 8.230 nan 0.000 0.433 167 E N -0.535 119.646 120.200 -0.031 0.000 2.051 167 E HA -0.156 4.195 4.350 0.001 0.000 0.189 167 E C 2.189 178.769 176.600 -0.033 0.000 0.979 167 E CA 1.684 58.068 56.400 -0.028 0.000 0.803 167 E CB -0.041 29.649 29.700 -0.016 0.000 0.761 167 E HN 0.545 nan 8.360 nan 0.000 0.451 168 T N -0.568 113.966 114.554 -0.033 0.000 2.867 168 T HA -0.157 4.193 4.350 0.001 0.000 0.268 168 T C 2.405 177.078 174.700 -0.045 0.000 1.057 168 T CA 1.078 63.157 62.100 -0.035 0.000 1.136 168 T CB -0.956 67.893 68.868 -0.033 0.000 0.874 168 T HN 0.431 nan 8.240 nan 0.000 0.466 169 C N 1.282 120.546 119.300 -0.060 0.000 2.432 169 C HA 0.200 4.660 4.460 0.001 0.000 0.280 169 C C 2.606 177.562 174.990 -0.057 0.000 1.353 169 C CA -0.105 58.870 59.018 -0.071 0.000 1.766 169 C CB -1.466 26.210 27.740 -0.106 0.000 1.924 169 C HN 0.345 nan 8.230 nan 0.000 0.509 170 M N 2.120 121.688 119.600 -0.053 0.000 2.296 170 M HA 0.144 4.624 4.480 0.001 0.000 0.265 170 M C 1.721 178.002 176.300 -0.031 0.000 1.064 170 M CA 1.359 56.634 55.300 -0.042 0.000 1.109 170 M CB -0.789 31.786 32.600 -0.041 0.000 1.396 170 M HN 0.741 nan 8.290 nan 0.000 0.430 171 I N -2.639 117.914 120.570 -0.029 0.000 3.736 171 I HA 0.279 4.449 4.170 0.001 0.000 0.338 171 I C -0.595 175.509 176.117 -0.021 0.000 1.558 171 I CA -0.309 60.977 61.300 -0.023 0.000 1.147 171 I CB -0.420 37.567 38.000 -0.021 0.000 1.275 171 I HN 0.077 nan 8.210 nan 0.000 0.454 172 N N 1.442 120.129 118.700 -0.022 0.000 2.714 172 N HA -0.222 4.518 4.740 0.001 0.000 0.250 172 N C -0.444 175.055 175.510 -0.018 0.000 1.117 172 N CA 1.072 54.113 53.050 -0.015 0.000 0.719 172 N CB -1.391 37.092 38.487 -0.006 0.000 1.081 172 N HN 0.747 nan 8.380 nan 0.000 0.557 173 Q N -0.726 119.057 119.800 -0.028 0.000 2.348 173 Q HA 0.774 5.114 4.340 0.001 0.000 0.271 173 Q C -0.136 175.838 176.000 -0.043 0.000 1.067 173 Q CA -0.698 55.088 55.803 -0.028 0.000 0.839 173 Q CB 1.810 30.533 28.738 -0.024 0.000 1.354 173 Q HN 0.315 nan 8.270 nan 0.000 0.447 174 A N 2.169 124.963 122.820 -0.044 0.000 2.425 174 A HA 0.249 4.569 4.320 0.001 0.000 0.242 174 A C -1.669 175.890 177.584 -0.041 0.000 1.077 174 A CA -0.856 51.147 52.037 -0.058 0.000 0.781 174 A CB -0.176 18.793 19.000 -0.051 0.000 1.020 174 A HN 0.603 nan 8.150 nan 0.000 0.494 175 P HA 0.046 nan 4.420 nan 0.000 0.240 175 P C 1.386 178.637 177.300 -0.081 0.000 1.190 175 P CA 1.048 64.112 63.100 -0.060 0.000 0.781 175 P CB 0.044 31.726 31.700 -0.030 0.000 0.931 176 G N 0.424 109.184 108.800 -0.067 0.000 2.442 176 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 176 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 176 G C 0.390 175.223 174.900 -0.111 0.000 1.141 176 G CA 0.521 45.572 45.100 -0.082 0.000 0.763 176 G HN 0.339 nan 8.290 nan 0.000 0.554 177 C N 2.915 122.147 119.300 -0.113 0.000 2.206 177 C HA 0.455 4.916 4.460 0.001 0.000 0.324 177 C C -1.883 172.986 174.990 -0.203 0.000 1.120 177 C CA -1.835 57.100 59.018 -0.139 0.000 1.546 177 C CB 0.775 28.465 27.740 -0.083 0.000 2.023 177 C HN 0.296 nan 8.230 nan 0.000 0.448 178 P HA 0.132 nan 4.420 nan 0.000 0.274 178 P C -0.275 176.767 177.300 -0.430 0.000 1.237 178 P CA 0.176 62.953 63.100 -0.538 0.000 0.793 178 P CB 0.939 31.974 31.700 -1.109 0.000 0.977 179 D N 0.483 120.721 120.400 -0.270 0.000 2.881 179 D HA 0.112 4.752 4.640 0.001 0.000 0.240 179 D C -0.085 176.291 176.300 0.127 0.000 1.249 179 D CA -0.363 53.624 54.000 -0.021 0.000 0.839 179 D CB -0.992 39.845 40.800 0.061 0.000 1.042 179 D HN 0.290 nan 8.370 nan 0.000 0.475 180 Y N -0.090 120.082 120.300 -0.213 0.000 2.298 180 Y HA 0.248 4.799 4.550 0.001 0.000 0.329 180 Y C 1.387 177.051 175.900 -0.394 0.000 1.293 180 Y CA -0.936 57.002 58.100 -0.269 0.000 1.388 180 Y CB 1.036 39.334 38.460 -0.271 0.000 1.309 180 Y HN -0.012 nan 8.280 nan 0.000 0.544 181 S N 1.323 116.835 115.700 -0.313 0.000 2.599 181 S HA 0.642 5.112 4.470 0.001 0.000 0.287 181 S C -1.356 172.666 174.600 -0.963 0.000 1.105 181 S CA -0.935 56.629 58.200 -1.060 0.000 0.899 181 S CB 2.028 64.864 63.200 -0.606 0.000 1.100 181 S HN 0.393 nan 8.310 nan 0.000 0.482 182 I N 2.086 121.767 120.570 -1.482 0.000 2.406 182 I HA 0.391 4.561 4.170 0.001 0.000 0.290 182 I C -0.357 175.482 176.117 -0.463 0.000 0.999 182 I CA -0.757 60.013 61.300 -0.883 0.000 1.124 182 I CB 1.446 38.753 38.000 -1.155 0.000 1.289 182 I HN 0.788 nan 8.210 nan 0.000 0.441 183 L N 7.137 128.175 121.223 -0.308 0.000 2.331 183 L HA 0.377 4.717 4.340 0.001 0.000 0.278 183 L C 0.429 177.240 176.870 -0.098 0.000 1.106 183 L CA 0.321 55.031 54.840 -0.217 0.000 0.824 183 L CB 0.770 42.685 42.059 -0.240 0.000 1.142 183 L HN 0.870 nan 8.230 nan 0.000 0.443 184 S N 3.081 118.758 115.700 -0.039 0.000 2.704 184 S HA 0.668 5.138 4.470 0.001 0.000 0.296 184 S C -0.868 173.752 174.600 0.034 0.000 1.138 184 S CA -0.805 57.496 58.200 0.169 0.000 0.875 184 S CB 1.429 64.881 63.200 0.421 0.000 1.151 184 S HN 0.382 nan 8.310 nan 0.000 0.500 185 F N 0.744 120.906 119.950 0.354 0.000 2.492 185 F HA 0.602 5.130 4.527 0.001 0.000 0.327 185 F C 0.362 176.350 175.800 0.314 0.000 1.079 185 F CA -1.065 57.123 58.000 0.314 0.000 0.967 185 F CB 1.828 41.074 39.000 0.409 0.000 1.169 185 F HN 0.604 nan 8.300 nan 0.000 0.472 186 M N 2.354 122.175 119.600 0.368 0.000 2.250 186 M HA 0.344 4.825 4.480 0.001 0.000 0.337 186 M C 1.004 177.481 176.300 0.295 0.000 1.161 186 M CA 0.857 56.326 55.300 0.282 0.000 1.088 186 M CB -0.356 32.356 32.600 0.186 0.000 1.639 186 M HN 0.854 nan 8.290 nan 0.000 0.447 187 G N 2.786 111.723 108.800 0.228 0.000 2.179 187 G HA2 -0.152 3.808 3.960 0.001 0.000 0.260 187 G HA3 -0.152 3.808 3.960 0.001 0.000 0.260 187 G C 0.250 175.194 174.900 0.073 0.000 0.977 187 G CA 0.396 45.570 45.100 0.123 0.000 0.641 187 G HN 1.336 nan 8.290 nan 0.000 0.533 188 A N -0.503 122.396 122.820 0.131 0.000 2.332 188 A HA 0.763 5.083 4.320 0.001 0.000 0.258 188 A C -0.516 176.981 177.584 -0.145 0.000 1.087 188 A CA 0.199 52.227 52.037 -0.014 0.000 0.802 188 A CB 0.750 19.850 19.000 0.167 0.000 1.042 188 A HN 1.396 nan 8.150 nan 0.000 0.489 189 F N 1.014 120.643 119.950 -0.534 0.000 2.585 189 F HA 0.523 5.050 4.527 0.001 0.000 0.319 189 F C -0.007 175.404 175.800 -0.648 0.000 1.165 189 F CA -0.512 57.217 58.000 -0.452 0.000 0.949 189 F CB 1.599 40.496 39.000 -0.173 0.000 1.218 189 F HN 0.643 nan 8.300 nan 0.000 0.453 190 H N 3.693 122.565 119.070 -0.330 0.000 3.230 190 H HA 0.505 5.061 4.556 0.001 0.000 0.259 190 H C 0.713 175.895 175.328 -0.243 0.000 1.195 190 H CA 0.151 56.118 56.048 -0.134 0.000 1.112 190 H CB 0.750 30.508 29.762 -0.008 0.000 1.638 190 H HN 0.840 nan 8.280 nan 0.000 0.624 191 G N 0.918 109.379 108.800 -0.565 0.000 2.408 191 G HA2 -0.098 3.862 3.960 0.001 0.000 0.682 191 G HA3 -0.098 3.862 3.960 0.001 0.000 0.682 191 G C -0.202 174.461 174.900 -0.395 0.000 1.303 191 G CA -0.811 44.097 45.100 -0.320 0.000 0.966 191 G HN 0.219 nan 8.290 nan 0.000 0.560 192 R N -0.541 119.856 120.500 -0.171 0.000 2.541 192 R HA 0.260 4.600 4.340 0.001 0.000 0.332 192 R C 1.121 177.391 176.300 -0.050 0.000 0.951 192 R CA 0.469 56.494 56.100 -0.126 0.000 1.136 192 R CB 0.851 31.107 30.300 -0.073 0.000 1.449 192 R HN 0.864 nan 8.270 nan 0.000 0.531 193 T N -1.415 113.124 114.554 -0.025 0.000 2.856 193 T HA 0.108 4.459 4.350 0.001 0.000 0.306 193 T C 1.429 176.151 174.700 0.036 0.000 1.062 193 T CA -0.290 61.816 62.100 0.010 0.000 1.083 193 T CB 0.984 69.865 68.868 0.021 0.000 0.984 193 T HN -0.035 nan 8.240 nan 0.000 0.542 194 M N 1.278 120.910 119.600 0.054 0.000 2.358 194 M HA 0.019 4.500 4.480 0.001 0.000 0.264 194 M C 2.501 178.897 176.300 0.160 0.000 1.064 194 M CA 1.546 56.880 55.300 0.057 0.000 1.093 194 M CB -0.759 31.851 32.600 0.017 0.000 1.401 194 M HN 0.975 nan 8.290 nan 0.000 0.440 195 G N -0.189 108.765 108.800 0.258 0.000 2.424 195 G HA2 -0.166 3.794 3.960 0.001 0.000 0.214 195 G HA3 -0.166 3.794 3.960 0.001 0.000 0.214 195 G C 1.489 176.661 174.900 0.453 0.000 1.202 195 G CA 0.715 46.065 45.100 0.416 0.000 0.793 195 G HN 0.452 nan 8.290 nan 0.000 0.534 196 C N 0.067 119.576 119.300 0.348 0.000 2.401 196 C HA -0.063 4.398 4.460 0.001 0.000 0.276 196 C C 2.742 177.801 174.990 0.115 0.000 1.233 196 C CA 0.829 60.006 59.018 0.264 0.000 1.753 196 C CB -1.028 26.727 27.740 0.026 0.000 2.029 196 C HN 0.420 nan 8.230 nan 0.000 0.478 197 L N 1.680 122.916 121.223 0.022 0.000 2.083 197 L HA -0.025 4.316 4.340 0.001 0.000 0.209 197 L C 2.593 179.427 176.870 -0.060 0.000 1.083 197 L CA 2.097 56.889 54.840 -0.080 0.000 0.752 197 L CB -0.885 41.137 42.059 -0.062 0.000 0.899 197 L HN 0.280 nan 8.230 nan 0.000 0.433 198 A N -1.300 121.529 122.820 0.016 0.000 1.978 198 A HA -0.245 4.076 4.320 0.001 0.000 0.220 198 A C 2.233 179.898 177.584 0.135 0.000 1.170 198 A CA 2.265 54.309 52.037 0.011 0.000 0.636 198 A CB -1.218 17.665 19.000 -0.196 0.000 0.810 198 A HN 0.607 nan 8.150 nan 0.000 0.448 199 T N -4.026 110.632 114.554 0.173 0.000 3.107 199 T HA 0.151 4.502 4.350 0.001 0.000 0.249 199 T C 0.603 175.231 174.700 -0.121 0.000 1.096 199 T CA 0.706 62.971 62.100 0.275 0.000 1.012 199 T CB -0.353 68.781 68.868 0.443 0.000 0.977 199 T HN 0.173 nan 8.240 nan 0.000 0.527 200 T N 3.022 117.279 114.554 -0.495 0.000 2.817 200 T HA 0.337 4.687 4.350 0.001 0.000 0.293 200 T C -0.514 173.549 174.700 -1.062 0.000 0.964 200 T CA -0.456 61.250 62.100 -0.655 0.000 1.085 200 T CB 0.390 68.938 68.868 -0.533 0.000 0.921 200 T HN 0.392 nan 8.240 nan 0.000 0.502 201 H N 1.649 120.756 119.070 0.062 0.000 2.823 201 H HA 0.240 4.797 4.556 0.001 0.000 0.222 201 H C 0.854 176.238 175.328 0.094 0.000 1.414 201 H CA -0.362 55.736 56.048 0.084 0.000 1.289 201 H CB 0.128 29.948 29.762 0.096 0.000 1.970 201 H HN 0.639 nan 8.280 nan 0.000 0.517 202 S N -0.200 115.587 115.700 0.145 0.000 2.438 202 S HA 0.196 4.667 4.470 0.001 0.000 0.220 202 S C 0.704 175.317 174.600 0.023 0.000 1.045 202 S CA 0.105 58.397 58.200 0.153 0.000 0.940 202 S CB 1.355 64.781 63.200 0.376 0.000 0.863 202 S HN 0.194 nan 8.310 nan 0.000 0.539 203 K N -0.546 119.797 120.400 -0.094 0.000 2.523 203 K HA 0.670 4.990 4.320 0.001 0.000 0.257 203 K C 0.286 176.778 176.600 -0.180 0.000 0.932 203 K CA -0.039 56.092 56.287 -0.261 0.000 0.812 203 K CB 1.901 34.012 32.500 -0.649 0.000 1.326 203 K HN 0.160 nan 8.250 nan 0.000 0.433 204 A N 2.968 125.733 122.820 -0.090 0.000 1.933 204 A HA -0.134 4.186 4.320 0.001 0.000 0.218 204 A C 1.683 179.263 177.584 -0.007 0.000 1.175 204 A CA 1.390 53.414 52.037 -0.022 0.000 0.628 204 A CB -0.371 18.624 19.000 -0.007 0.000 0.814 204 A HN 0.709 nan 8.150 nan 0.000 0.444 205 I N -0.120 120.425 120.570 -0.041 0.000 2.454 205 I HA -0.232 3.939 4.170 0.001 0.000 0.254 205 I C 2.048 178.258 176.117 0.154 0.000 1.156 205 I CA 1.535 62.855 61.300 0.035 0.000 1.433 205 I CB -0.514 37.504 38.000 0.029 0.000 1.082 205 I HN 0.517 nan 8.210 nan 0.000 0.432 206 H N -0.480 118.622 119.070 0.053 0.000 2.462 206 H HA -0.018 4.538 4.556 0.001 0.000 0.292 206 H C 1.536 176.880 175.328 0.027 0.000 1.049 206 H CA 0.691 56.776 56.048 0.063 0.000 1.334 206 H CB 0.240 30.071 29.762 0.114 0.000 1.404 206 H HN 0.212 nan 8.280 nan 0.000 0.544 207 K N 0.508 120.992 120.400 0.141 0.000 2.365 207 K HA 0.133 4.453 4.320 0.001 0.000 0.195 207 K C 0.763 177.388 176.600 0.042 0.000 1.079 207 K CA -0.132 56.198 56.287 0.072 0.000 0.979 207 K CB 0.539 33.081 32.500 0.070 0.000 0.929 207 K HN 0.170 nan 8.250 nan 0.000 0.523 208 I N 2.744 123.340 120.570 0.043 0.000 2.648 208 I HA -0.136 4.035 4.170 0.001 0.000 0.284 208 I C -0.353 175.772 176.117 0.015 0.000 1.153 208 I CA 0.924 62.239 61.300 0.024 0.000 1.426 208 I CB 0.333 38.347 38.000 0.023 0.000 1.381 208 I HN 0.309 nan 8.210 nan 0.000 0.571 209 D N 4.403 124.805 120.400 0.002 0.000 2.911 209 D HA -0.162 4.478 4.640 0.001 0.000 0.199 209 D C -0.481 175.808 176.300 -0.019 0.000 1.041 209 D CA 0.908 54.904 54.000 -0.007 0.000 1.013 209 D CB -0.881 39.918 40.800 -0.001 0.000 1.093 209 D HN 0.197 nan 8.370 nan 0.000 0.431 210 I N 1.342 121.899 120.570 -0.022 0.000 2.336 210 I HA 0.318 4.488 4.170 0.001 0.000 0.292 210 I C -1.659 174.415 176.117 -0.072 0.000 0.991 210 I CA -2.053 59.222 61.300 -0.042 0.000 1.227 210 I CB 0.366 38.346 38.000 -0.032 0.000 1.366 210 I HN -0.304 nan 8.210 nan 0.000 0.466 211 P HA 0.172 nan 4.420 nan 0.000 0.267 211 P C -0.106 177.059 177.300 -0.225 0.000 1.200 211 P CA 0.227 63.232 63.100 -0.158 0.000 0.772 211 P CB 0.882 32.475 31.700 -0.178 0.000 0.855 212 S N 0.876 116.410 115.700 -0.278 0.000 2.851 212 S HA 0.740 5.210 4.470 0.001 0.000 0.317 212 S C -1.503 172.774 174.600 -0.539 0.000 1.144 212 S CA -0.660 57.344 58.200 -0.326 0.000 0.862 212 S CB 0.430 63.538 63.200 -0.152 0.000 1.259 212 S HN 0.213 nan 8.310 nan 0.000 0.564 213 F N 1.383 121.068 119.950 -0.441 0.000 2.508 213 F HA 0.345 4.872 4.527 0.001 0.000 0.325 213 F C -0.102 175.438 175.800 -0.433 0.000 1.090 213 F CA -0.744 56.875 58.000 -0.634 0.000 0.945 213 F CB 1.470 39.498 39.000 -1.620 0.000 1.156 213 F HN 0.474 nan 8.300 nan 0.000 0.463 214 D N 3.389 123.823 120.400 0.056 0.000 2.508 214 D HA 0.071 4.712 4.640 0.001 0.000 0.224 214 D C -1.303 175.297 176.300 0.499 0.000 1.171 214 D CA 0.078 54.210 54.000 0.221 0.000 1.006 214 D CB -0.100 40.835 40.800 0.224 0.000 1.073 214 D HN 0.154 nan 8.370 nan 0.000 0.513 215 W N 3.514 124.897 121.300 0.138 0.000 2.761 215 W HA 0.403 5.063 4.660 0.001 0.000 0.340 215 W C -2.075 174.252 176.519 -0.321 0.000 1.072 215 W CA -3.013 54.288 57.345 -0.073 0.000 1.215 215 W CB 0.514 29.937 29.460 -0.062 0.000 1.420 215 W HN 0.178 nan 8.180 nan 0.000 0.519 216 P HA 0.257 nan 4.420 nan 0.000 0.271 216 P C -0.467 176.653 177.300 -0.300 0.000 1.216 216 P CA 0.306 63.003 63.100 -0.672 0.000 0.771 216 P CB 1.114 32.239 31.700 -0.958 0.000 0.864 217 I N 1.930 122.356 120.570 -0.239 0.000 2.411 217 I HA 0.464 4.635 4.170 0.001 0.000 0.284 217 I C 0.320 176.310 176.117 -0.212 0.000 1.012 217 I CA -0.843 60.312 61.300 -0.242 0.000 1.119 217 I CB 1.734 39.541 38.000 -0.323 0.000 1.261 217 I HN 0.296 nan 8.210 nan 0.000 0.448 218 A N 8.460 131.099 122.820 -0.302 0.000 2.295 218 A HA 0.840 5.160 4.320 0.001 0.000 0.318 218 A C -2.556 175.025 177.584 -0.005 0.000 1.134 218 A CA -1.666 50.224 52.037 -0.246 0.000 0.827 218 A CB 0.434 19.134 19.000 -0.499 0.000 1.136 218 A HN 0.410 nan 8.150 nan 0.000 0.493 219 P HA 0.215 nan 4.420 nan 0.000 0.276 219 P C -0.973 176.619 177.300 0.487 0.000 1.230 219 P CA 0.133 63.382 63.100 0.249 0.000 0.776 219 P CB 0.454 32.234 31.700 0.134 0.000 0.888 220 F N 5.351 125.499 119.950 0.331 0.000 2.394 220 F HA 0.411 4.938 4.527 0.001 0.000 0.340 220 F C -1.919 173.846 175.800 -0.057 0.000 1.105 220 F CA -2.550 55.524 58.000 0.122 0.000 1.124 220 F CB 0.633 39.668 39.000 0.057 0.000 1.145 220 F HN 0.199 nan 8.300 nan 0.000 0.505 221 P HA -0.001 nan 4.420 nan 0.000 0.262 221 P C -1.023 176.190 177.300 -0.146 0.000 1.182 221 P CA 0.155 62.975 63.100 -0.466 0.000 0.761 221 P CB 0.362 31.554 31.700 -0.845 0.000 0.795 222 R N 4.421 124.890 120.500 -0.052 0.000 2.287 222 R HA 0.275 4.616 4.340 0.001 0.000 0.327 222 R C -0.119 176.152 176.300 -0.050 0.000 1.109 222 R CA -0.550 55.561 56.100 0.019 0.000 1.013 222 R CB -0.191 30.132 30.300 0.038 0.000 1.126 222 R HN 0.513 nan 8.270 nan 0.000 0.503 223 L N 3.900 125.096 121.223 -0.046 0.000 2.452 223 L HA 0.204 4.544 4.340 0.001 0.000 0.267 223 L C 0.435 177.172 176.870 -0.221 0.000 1.188 223 L CA 0.250 54.982 54.840 -0.180 0.000 0.821 223 L CB 0.494 42.396 42.059 -0.261 0.000 1.102 223 L HN 0.396 nan 8.230 nan 0.000 0.470 224 K N 1.905 122.059 120.400 -0.409 0.000 2.156 224 K HA 0.547 4.867 4.320 0.001 0.000 0.254 224 K C -1.496 174.797 176.600 -0.511 0.000 0.950 224 K CA -0.617 55.360 56.287 -0.515 0.000 0.849 224 K CB 1.691 33.545 32.500 -1.076 0.000 1.100 224 K HN 0.235 nan 8.250 nan 0.000 0.434 225 Y N 0.892 121.138 120.300 -0.090 0.000 2.524 225 Y HA 0.328 4.879 4.550 0.001 0.000 0.344 225 Y C -2.037 174.039 175.900 0.292 0.000 1.012 225 Y CA -2.474 55.705 58.100 0.133 0.000 1.068 225 Y CB 1.053 39.562 38.460 0.083 0.000 1.249 225 Y HN 0.486 nan 8.280 nan 0.000 0.468 226 P HA 0.192 nan 4.420 nan 0.000 0.274 226 P C 0.491 177.942 177.300 0.251 0.000 1.231 226 P CA -0.247 63.056 63.100 0.338 0.000 0.790 226 P CB 0.965 32.792 31.700 0.211 0.000 0.951 227 L N 0.999 122.297 121.223 0.125 0.000 2.131 227 L HA -0.211 4.129 4.340 0.001 0.000 0.210 227 L C 1.836 178.739 176.870 0.055 0.000 1.092 227 L CA 1.672 56.519 54.840 0.012 0.000 0.759 227 L CB -0.799 41.246 42.059 -0.023 0.000 0.903 227 L HN 0.435 nan 8.230 nan 0.000 0.435 228 E N -0.103 120.128 120.200 0.052 0.000 2.427 228 E HA -0.143 4.208 4.350 0.001 0.000 0.196 228 E C 1.349 177.924 176.600 -0.041 0.000 1.028 228 E CA 0.609 57.017 56.400 0.013 0.000 0.864 228 E CB -0.212 29.497 29.700 0.016 0.000 0.813 228 E HN 0.473 nan 8.360 nan 0.000 0.514 229 E N -0.448 119.701 120.200 -0.084 0.000 2.474 229 E HA 0.135 4.485 4.350 0.001 0.000 0.195 229 E C -0.288 175.943 176.600 -0.616 0.000 1.039 229 E CA 0.035 56.236 56.400 -0.332 0.000 0.881 229 E CB 0.197 29.645 29.700 -0.421 0.000 0.970 229 E HN 0.276 nan 8.360 nan 0.000 0.486 230 F N -0.587 119.342 119.950 -0.034 0.000 2.733 230 F HA 0.135 4.663 4.527 0.001 0.000 0.380 230 F C 1.124 176.890 175.800 -0.057 0.000 1.324 230 F CA -0.303 57.668 58.000 -0.047 0.000 1.178 230 F CB 0.690 39.648 39.000 -0.070 0.000 1.093 230 F HN -0.162 nan 8.300 nan 0.000 0.512 231 V N -0.092 119.857 119.914 0.058 0.000 2.233 231 V HA -0.310 3.810 4.120 0.001 0.000 0.247 231 V C 2.317 178.432 176.094 0.035 0.000 1.050 231 V CA 2.197 64.516 62.300 0.032 0.000 1.010 231 V CB -0.563 31.265 31.823 0.008 0.000 0.637 231 V HN 0.301 nan 8.190 nan 0.000 0.444 232 K N -0.797 119.624 120.400 0.034 0.000 2.057 232 K HA -0.173 4.148 4.320 0.001 0.000 0.207 232 K C 2.098 178.725 176.600 0.045 0.000 1.049 232 K CA 1.534 57.840 56.287 0.031 0.000 0.931 232 K CB -0.472 32.043 32.500 0.024 0.000 0.714 232 K HN 0.713 nan 8.250 nan 0.000 0.440 233 E N 0.611 120.864 120.200 0.089 0.000 2.072 233 E HA -0.071 4.280 4.350 0.001 0.000 0.191 233 E C 2.009 178.624 176.600 0.025 0.000 0.985 233 E CA 1.264 57.716 56.400 0.088 0.000 0.801 233 E CB -0.213 29.606 29.700 0.198 0.000 0.750 233 E HN 0.274 nan 8.360 nan 0.000 0.452 234 N N 0.375 119.086 118.700 0.019 0.000 2.270 234 N HA -0.111 4.629 4.740 0.001 0.000 0.181 234 N C 1.626 177.107 175.510 -0.048 0.000 1.016 234 N CA 0.776 53.797 53.050 -0.048 0.000 0.870 234 N CB -0.104 38.342 38.487 -0.069 0.000 0.979 234 N HN 0.247 nan 8.380 nan 0.000 0.431 235 Q N 0.423 120.214 119.800 -0.016 0.000 2.061 235 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 235 Q C 2.513 178.506 176.000 -0.012 0.000 0.984 235 Q CA 2.283 58.080 55.803 -0.011 0.000 0.846 235 Q CB -0.314 28.426 28.738 0.002 0.000 0.902 235 Q HN 0.598 nan 8.270 nan 0.000 0.421 236 Q N 0.932 120.728 119.800 -0.006 0.000 2.167 236 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 236 Q C 1.639 177.630 176.000 -0.016 0.000 0.970 236 Q CA 1.730 57.531 55.803 -0.004 0.000 0.855 236 Q CB -0.521 28.221 28.738 0.006 0.000 0.911 236 Q HN 0.471 nan 8.270 nan 0.000 0.438 237 E N 0.693 120.872 120.200 -0.036 0.000 2.047 237 E HA -0.170 4.180 4.350 0.001 0.000 0.191 237 E C 1.903 178.454 176.600 -0.081 0.000 0.987 237 E CA 1.772 58.136 56.400 -0.060 0.000 0.799 237 E CB -0.135 29.512 29.700 -0.089 0.000 0.752 237 E HN 0.783 nan 8.360 nan 0.000 0.449 238 E N -0.110 120.029 120.200 -0.101 0.000 2.110 238 E HA -0.165 4.185 4.350 0.001 0.000 0.193 238 E C 2.044 178.672 176.600 0.047 0.000 0.988 238 E CA 0.925 57.274 56.400 -0.085 0.000 0.804 238 E CB -0.212 29.446 29.700 -0.071 0.000 0.745 238 E HN 0.422 nan 8.360 nan 0.000 0.458 239 A N 1.686 124.519 122.820 0.020 0.000 1.930 239 A HA -0.192 4.128 4.320 0.001 0.000 0.217 239 A C 2.111 179.710 177.584 0.026 0.000 1.175 239 A CA 1.407 53.458 52.037 0.024 0.000 0.627 239 A CB -0.439 18.567 19.000 0.009 0.000 0.815 239 A HN 0.104 nan 8.150 nan 0.000 0.443 240 R N -0.588 119.922 120.500 0.017 0.000 2.096 240 R HA -0.147 4.193 4.340 0.001 0.000 0.235 240 R C 1.996 178.319 176.300 0.039 0.000 1.127 240 R CA 1.975 58.086 56.100 0.019 0.000 0.968 240 R CB -0.714 29.591 30.300 0.009 0.000 0.861 240 R HN 0.510 nan 8.270 nan 0.000 0.440 241 C N 0.657 119.990 119.300 0.056 0.000 2.440 241 C HA 0.022 4.483 4.460 0.001 0.000 0.278 241 C C 2.615 177.704 174.990 0.164 0.000 1.295 241 C CA 0.372 59.460 59.018 0.118 0.000 1.738 241 C CB -0.843 26.962 27.740 0.109 0.000 1.987 241 C HN 0.502 nan 8.230 nan 0.000 0.492 242 L N 1.067 122.378 121.223 0.146 0.000 2.056 242 L HA -0.094 4.246 4.340 0.001 0.000 0.207 242 L C 3.034 179.917 176.870 0.022 0.000 1.078 242 L CA 2.109 56.985 54.840 0.061 0.000 0.749 242 L CB -1.016 41.033 42.059 -0.016 0.000 0.901 242 L HN 0.494 nan 8.230 nan 0.000 0.433 243 E N 0.489 120.703 120.200 0.023 0.000 2.077 243 E HA -0.258 4.092 4.350 0.001 0.000 0.193 243 E C 1.946 178.548 176.600 0.003 0.000 0.989 243 E CA 1.566 57.972 56.400 0.009 0.000 0.800 243 E CB -0.626 29.081 29.700 0.011 0.000 0.746 243 E HN 0.647 nan 8.360 nan 0.000 0.452 244 E N -0.171 120.037 120.200 0.014 0.000 2.150 244 E HA -0.063 4.287 4.350 0.001 0.000 0.193 244 E C 2.308 178.890 176.600 -0.029 0.000 0.985 244 E CA 0.919 57.319 56.400 0.001 0.000 0.814 244 E CB 0.000 29.710 29.700 0.016 0.000 0.752 244 E HN 0.392 nan 8.360 nan 0.000 0.466 245 V N 1.352 121.252 119.914 -0.024 0.000 2.261 245 V HA -0.289 3.831 4.120 0.001 0.000 0.246 245 V C 2.321 178.352 176.094 -0.105 0.000 1.047 245 V CA 2.140 64.394 62.300 -0.077 0.000 1.015 245 V CB -0.394 31.420 31.823 -0.016 0.000 0.642 245 V HN 0.268 nan 8.190 nan 0.000 0.446 246 E N -0.128 120.021 120.200 -0.085 0.000 2.051 246 E HA -0.258 4.092 4.350 0.001 0.000 0.192 246 E C 1.912 178.423 176.600 -0.149 0.000 0.991 246 E CA 1.577 57.890 56.400 -0.144 0.000 0.799 246 E CB -0.109 29.558 29.700 -0.055 0.000 0.748 246 E HN 0.597 nan 8.360 nan 0.000 0.449 247 D N 0.328 120.685 120.400 -0.072 0.000 2.149 247 D HA -0.182 4.459 4.640 0.001 0.000 0.198 247 D C 2.030 178.311 176.300 -0.031 0.000 0.990 247 D CA 0.864 54.839 54.000 -0.042 0.000 0.839 247 D CB -0.178 40.614 40.800 -0.014 0.000 0.948 247 D HN 0.272 nan 8.370 nan 0.000 0.460 248 L N 0.250 121.447 121.223 -0.044 0.000 2.093 248 L HA -0.089 4.252 4.340 0.001 0.000 0.208 248 L C 2.471 179.334 176.870 -0.012 0.000 1.085 248 L CA 0.519 55.353 54.840 -0.010 0.000 0.755 248 L CB -0.187 41.810 42.059 -0.102 0.000 0.904 248 L HN 0.007 nan 8.230 nan 0.000 0.435 249 I N -1.103 119.393 120.570 -0.123 0.000 2.179 249 I HA -0.271 3.900 4.170 0.001 0.000 0.242 249 I C 2.418 178.481 176.117 -0.091 0.000 1.088 249 I CA 1.072 62.279 61.300 -0.154 0.000 1.357 249 I CB -0.315 37.491 38.000 -0.324 0.000 1.051 249 I HN -0.003 nan 8.210 nan 0.000 0.409 250 V N 1.037 120.880 119.914 -0.118 0.000 2.343 250 V HA -0.313 3.807 4.120 0.001 0.000 0.247 250 V C 2.538 178.636 176.094 0.006 0.000 1.051 250 V CA 1.997 64.268 62.300 -0.048 0.000 1.036 250 V CB -0.722 31.078 31.823 -0.039 0.000 0.654 250 V HN 0.433 nan 8.190 nan 0.000 0.451 251 K N -0.934 119.489 120.400 0.038 0.000 2.057 251 K HA -0.202 4.118 4.320 0.001 0.000 0.207 251 K C 2.164 178.771 176.600 0.012 0.000 1.049 251 K CA 1.822 58.132 56.287 0.039 0.000 0.931 251 K CB -0.242 32.309 32.500 0.084 0.000 0.714 251 K HN 0.472 nan 8.250 nan 0.000 0.440 252 Y N 0.288 120.558 120.300 -0.050 0.000 2.457 252 Y HA -0.115 4.435 4.550 0.001 0.000 0.292 252 Y C 2.775 178.646 175.900 -0.048 0.000 1.125 252 Y CA 0.858 58.933 58.100 -0.041 0.000 1.254 252 Y CB -0.270 38.158 38.460 -0.053 0.000 1.012 252 Y HN -0.022 nan 8.280 nan 0.000 0.555 253 R N 0.754 121.287 120.500 0.054 0.000 2.073 253 R HA -0.132 4.209 4.340 0.001 0.000 0.234 253 R C 2.048 178.345 176.300 -0.005 0.000 1.134 253 R CA 1.915 58.020 56.100 0.008 0.000 0.952 253 R CB -0.562 29.745 30.300 0.012 0.000 0.850 253 R HN 0.446 nan 8.270 nan 0.000 0.433 254 K N 0.194 120.584 120.400 -0.017 0.000 2.097 254 K HA -0.036 4.285 4.320 0.001 0.000 0.206 254 K C 2.301 178.870 176.600 -0.052 0.000 1.049 254 K CA 1.841 58.111 56.287 -0.029 0.000 0.933 254 K CB -0.143 32.338 32.500 -0.031 0.000 0.717 254 K HN 0.273 nan 8.250 nan 0.000 0.442 255 K N 0.935 121.273 120.400 -0.104 0.000 2.555 255 K HA -0.022 4.299 4.320 0.001 0.000 0.193 255 K C -0.146 176.420 176.600 -0.056 0.000 1.032 255 K CA 0.458 56.665 56.287 -0.132 0.000 1.004 255 K CB 0.048 32.361 32.500 -0.312 0.000 0.804 255 K HN 0.069 nan 8.250 nan 0.000 0.496 256 K N 0.333 120.725 120.400 -0.013 0.000 3.117 256 K HA -0.200 4.120 4.320 0.001 0.000 0.269 256 K C -0.836 175.817 176.600 0.087 0.000 1.098 256 K CA 0.819 57.130 56.287 0.039 0.000 0.785 256 K CB -1.255 31.270 32.500 0.042 0.000 1.242 256 K HN 0.190 nan 8.250 nan 0.000 0.491 257 K N 1.024 121.474 120.400 0.082 0.000 3.163 257 K HA 0.114 4.434 4.320 0.001 0.000 0.186 257 K C -0.485 176.174 176.600 0.099 0.000 1.111 257 K CA -0.336 56.050 56.287 0.165 0.000 0.918 257 K CB 1.069 33.715 32.500 0.243 0.000 1.059 257 K HN 0.027 nan 8.250 nan 0.000 0.558 258 T N 1.165 115.678 114.554 -0.069 0.000 2.891 258 T HA -0.050 4.301 4.350 0.001 0.000 0.296 258 T C 0.612 175.075 174.700 -0.396 0.000 1.025 258 T CA 0.073 61.983 62.100 -0.316 0.000 1.149 258 T CB 0.557 69.010 68.868 -0.693 0.000 1.007 258 T HN 0.009 nan 8.240 nan 0.000 0.528 259 V N 4.023 123.767 119.914 -0.284 0.000 2.403 259 V HA 0.206 4.326 4.120 0.001 0.000 0.265 259 V C 1.331 177.211 176.094 -0.356 0.000 1.034 259 V CA 0.079 62.205 62.300 -0.290 0.000 1.036 259 V CB -0.122 31.585 31.823 -0.193 0.000 1.032 259 V HN 1.138 nan 8.190 nan 0.000 0.478 260 A N 4.176 126.748 122.820 -0.413 0.000 2.021 260 A HA 0.520 4.840 4.320 0.001 0.000 0.216 260 A C 1.168 178.783 177.584 0.053 0.000 1.163 260 A CA 1.014 52.861 52.037 -0.318 0.000 0.676 260 A CB 0.033 18.948 19.000 -0.142 0.000 0.818 260 A HN 0.998 nan 8.150 nan 0.000 0.453 261 G N -1.488 107.245 108.800 -0.111 0.000 2.698 261 G HA2 0.528 4.488 3.960 0.001 0.000 0.293 261 G HA3 0.528 4.488 3.960 0.001 0.000 0.293 261 G C -1.378 173.459 174.900 -0.105 0.000 1.437 261 G CA -0.604 44.459 45.100 -0.061 0.000 0.852 261 G HN 0.098 nan 8.290 nan 0.000 0.499 262 I N 1.168 121.748 120.570 0.018 0.000 2.406 262 I HA 0.480 4.650 4.170 0.001 0.000 0.290 262 I C -0.534 175.613 176.117 0.050 0.000 0.999 262 I CA -0.767 60.581 61.300 0.079 0.000 1.124 262 I CB 2.058 40.225 38.000 0.278 0.000 1.289 262 I HN 0.381 nan 8.210 nan 0.000 0.441 263 I N 7.311 127.904 120.570 0.039 0.000 2.441 263 I HA 0.673 4.844 4.170 0.001 0.000 0.295 263 I C -1.398 174.814 176.117 0.158 0.000 0.994 263 I CA -0.545 60.734 61.300 -0.034 0.000 1.144 263 I CB 1.762 39.684 38.000 -0.130 0.000 1.314 263 I HN 0.375 nan 8.210 nan 0.000 0.445 264 V N 6.718 126.686 119.914 0.089 0.000 3.048 264 V HA 0.413 4.534 4.120 0.001 0.000 0.303 264 V C -1.055 175.182 176.094 0.239 0.000 1.214 264 V CA -0.447 62.032 62.300 0.298 0.000 0.984 264 V CB 2.589 34.661 31.823 0.417 0.000 1.054 264 V HN 0.833 nan 8.190 nan 0.000 0.430 265 E N 6.021 126.410 120.200 0.316 0.000 2.301 265 E HA 0.344 4.694 4.350 0.001 0.000 0.275 265 E C -1.934 174.806 176.600 0.234 0.000 1.030 265 E CA -1.569 54.963 56.400 0.220 0.000 0.852 265 E CB 1.583 31.379 29.700 0.160 0.000 1.060 265 E HN 0.490 nan 8.360 nan 0.000 0.401 266 P HA -0.097 nan 4.420 nan 0.000 0.218 266 P C -0.286 177.021 177.300 0.012 0.000 1.148 266 P CA 1.287 64.318 63.100 -0.116 0.000 0.822 266 P CB 0.311 31.924 31.700 -0.143 0.000 0.784 267 I N -1.252 119.274 120.570 -0.074 0.000 2.534 267 I HA 0.187 4.358 4.170 0.001 0.000 0.288 267 I C -0.200 175.846 176.117 -0.119 0.000 1.077 267 I CA -0.868 60.331 61.300 -0.167 0.000 1.051 267 I CB 2.262 39.969 38.000 -0.487 0.000 1.234 267 I HN -0.303 nan 8.210 nan 0.000 0.425 268 Q N 3.716 123.392 119.800 -0.206 0.000 2.286 268 Q HA 0.230 4.570 4.340 0.001 0.000 0.267 268 Q C 0.259 176.234 176.000 -0.041 0.000 1.028 268 Q CA -0.074 55.613 55.803 -0.194 0.000 0.901 268 Q CB 1.541 30.026 28.738 -0.420 0.000 1.183 268 Q HN 0.715 nan 8.270 nan 0.000 0.392 269 S N 2.363 118.081 115.700 0.030 0.000 2.338 269 S HA -0.070 4.400 4.470 0.001 0.000 0.197 269 S C 1.311 175.894 174.600 -0.028 0.000 0.990 269 S CA 0.110 58.345 58.200 0.058 0.000 0.920 269 S CB 0.125 63.382 63.200 0.095 0.000 0.903 269 S HN 0.592 nan 8.310 nan 0.000 0.542 270 E N 1.340 121.492 120.200 -0.081 0.000 2.160 270 E HA -0.089 4.261 4.350 0.001 0.000 0.195 270 E C 1.938 178.518 176.600 -0.034 0.000 0.991 270 E CA 1.067 57.386 56.400 -0.134 0.000 0.810 270 E CB -0.813 28.657 29.700 -0.384 0.000 0.742 270 E HN 0.558 nan 8.360 nan 0.000 0.466 271 G N -0.202 108.602 108.800 0.006 0.000 2.744 271 G HA2 0.117 4.077 3.960 0.001 0.000 0.211 271 G HA3 0.117 4.077 3.960 0.001 0.000 0.211 271 G C 0.928 175.828 174.900 0.001 0.000 1.143 271 G CA 0.551 45.663 45.100 0.019 0.000 0.788 271 G HN 0.420 nan 8.290 nan 0.000 0.534 272 G N -0.077 108.715 108.800 -0.013 0.000 2.223 272 G HA2 0.003 3.963 3.960 0.001 0.000 0.200 272 G HA3 0.003 3.963 3.960 0.001 0.000 0.200 272 G C -0.193 174.721 174.900 0.024 0.000 1.061 272 G CA -0.035 45.061 45.100 -0.007 0.000 0.790 272 G HN 0.230 nan 8.290 nan 0.000 0.498 273 D N 0.301 120.720 120.400 0.031 0.000 2.735 273 D HA -0.144 4.496 4.640 0.001 0.000 0.235 273 D C 0.236 176.624 176.300 0.147 0.000 1.175 273 D CA 1.184 55.244 54.000 0.100 0.000 0.683 273 D CB -0.674 40.216 40.800 0.150 0.000 1.008 273 D HN 0.567 nan 8.370 nan 0.000 0.416 274 N N 1.604 120.337 118.700 0.055 0.000 2.422 274 N HA 0.122 4.863 4.740 0.001 0.000 0.264 274 N C 0.095 175.727 175.510 0.204 0.000 1.063 274 N CA 0.068 53.221 53.050 0.173 0.000 0.959 274 N CB 0.731 39.278 38.487 0.100 0.000 1.087 274 N HN 0.380 nan 8.380 nan 0.000 0.483 275 H N 0.334 119.622 119.070 0.364 0.000 2.525 275 H HA 0.684 5.240 4.556 0.001 0.000 0.340 275 H C -0.346 175.166 175.328 0.306 0.000 1.168 275 H CA -0.706 55.566 56.048 0.372 0.000 1.247 275 H CB 2.000 31.938 29.762 0.294 0.000 1.568 275 H HN 0.578 nan 8.280 nan 0.000 0.536 276 A N 1.172 124.213 122.820 0.368 0.000 2.566 276 A HA 0.413 4.733 4.320 0.001 0.000 0.292 276 A C -0.173 177.530 177.584 0.199 0.000 1.112 276 A CA -0.655 51.361 52.037 -0.034 0.000 0.707 276 A CB 1.244 19.758 19.000 -0.811 0.000 1.302 276 A HN 0.722 nan 8.150 nan 0.000 0.409 277 S N 0.215 115.958 115.700 0.072 0.000 2.584 277 S HA 0.146 4.616 4.470 0.001 0.000 0.270 277 S C 0.107 174.876 174.600 0.281 0.000 1.346 277 S CA 0.335 58.632 58.200 0.162 0.000 1.018 277 S CB 0.495 63.744 63.200 0.081 0.000 0.899 277 S HN 0.548 nan 8.310 nan 0.000 0.542 278 D N 0.989 121.556 120.400 0.278 0.000 2.178 278 D HA -0.119 4.522 4.640 0.001 0.000 0.201 278 D C 1.420 177.785 176.300 0.108 0.000 0.980 278 D CA 1.650 55.814 54.000 0.273 0.000 0.842 278 D CB -0.557 40.438 40.800 0.324 0.000 0.948 278 D HN 0.869 nan 8.370 nan 0.000 0.472 279 D N -0.307 120.148 120.400 0.091 0.000 2.123 279 D HA -0.204 4.436 4.640 0.001 0.000 0.196 279 D C 1.897 178.168 176.300 -0.048 0.000 0.992 279 D CA 0.679 54.692 54.000 0.023 0.000 0.833 279 D CB -0.255 40.566 40.800 0.034 0.000 0.954 279 D HN 0.151 nan 8.370 nan 0.000 0.455 280 F N -0.205 119.625 119.950 -0.200 0.000 2.095 280 F HA -0.141 4.387 4.527 0.001 0.000 0.298 280 F C 1.728 177.243 175.800 -0.475 0.000 1.104 280 F CA 1.463 59.246 58.000 -0.362 0.000 1.232 280 F CB -0.522 38.169 39.000 -0.516 0.000 0.987 280 F HN -0.027 nan 8.300 nan 0.000 0.475 281 F N 0.494 120.173 119.950 -0.452 0.000 2.234 281 F HA -0.060 4.468 4.527 0.001 0.000 0.299 281 F C 2.526 177.854 175.800 -0.787 0.000 1.087 281 F CA 1.234 58.733 58.000 -0.836 0.000 1.340 281 F CB -0.535 37.570 39.000 -1.493 0.000 1.031 281 F HN -0.184 nan 8.300 nan 0.000 0.500 282 R N 0.448 120.722 120.500 -0.376 0.000 2.081 282 R HA -0.145 4.195 4.340 0.001 0.000 0.235 282 R C 2.064 178.194 176.300 -0.283 0.000 1.131 282 R CA 1.405 57.364 56.100 -0.235 0.000 0.960 282 R CB -0.331 29.916 30.300 -0.088 0.000 0.856 282 R HN 0.270 nan 8.270 nan 0.000 0.436 283 K N 0.353 120.559 120.400 -0.322 0.000 2.103 283 K HA -0.107 4.214 4.320 0.001 0.000 0.204 283 K C 2.015 178.374 176.600 -0.402 0.000 1.052 283 K CA 0.722 56.827 56.287 -0.305 0.000 0.945 283 K CB -0.160 32.184 32.500 -0.259 0.000 0.722 283 K HN 0.002 nan 8.250 nan 0.000 0.443 284 L N 1.601 122.462 121.223 -0.604 0.000 2.046 284 L HA -0.151 4.189 4.340 0.001 0.000 0.208 284 L C 2.272 178.735 176.870 -0.678 0.000 1.077 284 L CA 1.646 56.132 54.840 -0.590 0.000 0.747 284 L CB -0.365 41.281 42.059 -0.689 0.000 0.896 284 L HN 0.061 nan 8.230 nan 0.000 0.432 285 R N -0.205 119.769 120.500 -0.876 0.000 2.081 285 R HA -0.169 4.171 4.340 0.001 0.000 0.235 285 R C 1.825 177.825 176.300 -0.499 0.000 1.131 285 R CA 1.876 57.352 56.100 -1.040 0.000 0.960 285 R CB -0.590 29.321 30.300 -0.648 0.000 0.856 285 R HN 0.448 nan 8.270 nan 0.000 0.436 286 D N 0.357 120.563 120.400 -0.323 0.000 2.144 286 D HA -0.121 4.519 4.640 0.001 0.000 0.199 286 D C 1.977 178.192 176.300 -0.142 0.000 0.984 286 D CA 1.016 54.905 54.000 -0.185 0.000 0.834 286 D CB -0.183 40.531 40.800 -0.144 0.000 0.955 286 D HN 0.287 nan 8.370 nan 0.000 0.465 287 I N 0.145 120.624 120.570 -0.152 0.000 2.252 287 I HA -0.243 3.927 4.170 0.001 0.000 0.245 287 I C 2.480 178.623 176.117 0.044 0.000 1.102 287 I CA 0.702 61.988 61.300 -0.023 0.000 1.385 287 I CB -0.141 37.835 38.000 -0.040 0.000 1.064 287 I HN -0.073 nan 8.210 nan 0.000 0.414 288 S N 0.541 116.197 115.700 -0.074 0.000 2.353 288 S HA -0.263 4.207 4.470 0.001 0.000 0.222 288 S C 2.275 176.916 174.600 0.069 0.000 1.035 288 S CA 1.694 59.901 58.200 0.011 0.000 1.025 288 S CB -0.261 62.892 63.200 -0.078 0.000 0.902 288 S HN 0.330 nan 8.310 nan 0.000 0.440 289 R N 0.893 121.391 120.500 -0.003 0.000 2.081 289 R HA -0.075 4.265 4.340 0.001 0.000 0.235 289 R C 2.445 178.752 176.300 0.012 0.000 1.131 289 R CA 1.742 57.862 56.100 0.035 0.000 0.960 289 R CB -0.359 29.939 30.300 -0.005 0.000 0.856 289 R HN 0.383 nan 8.270 nan 0.000 0.436 290 K N -0.495 119.870 120.400 -0.057 0.000 2.103 290 K HA -0.174 4.147 4.320 0.001 0.000 0.207 290 K C 0.991 177.400 176.600 -0.318 0.000 1.048 290 K CA 1.506 57.679 56.287 -0.191 0.000 0.930 290 K CB -0.042 32.307 32.500 -0.251 0.000 0.716 290 K HN 0.424 nan 8.250 nan 0.000 0.444 291 H N -1.346 117.744 119.070 0.034 0.000 2.549 291 H HA 0.139 4.696 4.556 0.001 0.000 0.279 291 H C 0.797 176.191 175.328 0.110 0.000 1.018 291 H CA 0.667 56.747 56.048 0.053 0.000 1.175 291 H CB 0.958 30.741 29.762 0.036 0.000 1.485 291 H HN 0.544 nan 8.280 nan 0.000 0.543 292 G N 1.269 110.183 108.800 0.190 0.000 2.153 292 G HA2 -0.300 3.661 3.960 0.001 0.000 0.252 292 G HA3 -0.300 3.661 3.960 0.001 0.000 0.252 292 G C 0.211 175.400 174.900 0.482 0.000 0.994 292 G CA 0.330 45.587 45.100 0.260 0.000 0.698 292 G HN 0.417 nan 8.290 nan 0.000 0.521 293 C N 1.181 120.718 119.300 0.395 0.000 2.369 293 C HA 0.776 5.236 4.460 0.001 0.000 0.358 293 C C 1.317 176.525 174.990 0.362 0.000 1.274 293 C CA -0.387 58.864 59.018 0.388 0.000 1.935 293 C CB 0.398 28.267 27.740 0.216 0.000 2.431 293 C HN 1.144 nan 8.230 nan 0.000 0.545 294 A N 2.970 125.999 122.820 0.349 0.000 2.511 294 A HA 0.416 4.736 4.320 0.001 0.000 0.242 294 A C -0.514 177.131 177.584 0.103 0.000 1.069 294 A CA 0.056 52.137 52.037 0.073 0.000 0.763 294 A CB -0.046 18.910 19.000 -0.073 0.000 1.001 294 A HN 0.774 nan 8.150 nan 0.000 0.498 295 F N 3.489 123.364 119.950 -0.126 0.000 2.371 295 F HA 0.445 4.972 4.527 0.001 0.000 0.363 295 F C -0.270 175.452 175.800 -0.130 0.000 1.122 295 F CA -1.044 56.913 58.000 -0.073 0.000 1.129 295 F CB 0.799 39.786 39.000 -0.022 0.000 1.173 295 F HN 0.468 nan 8.300 nan 0.000 0.489 296 L N 7.593 128.582 121.223 -0.390 0.000 2.276 296 L HA 0.513 4.854 4.340 0.001 0.000 0.286 296 L C -1.278 175.303 176.870 -0.481 0.000 1.024 296 L CA -0.654 53.952 54.840 -0.390 0.000 0.826 296 L CB 1.042 42.949 42.059 -0.254 0.000 1.211 296 L HN 0.285 nan 8.230 nan 0.000 0.422 297 V N 3.937 123.599 119.914 -0.421 0.000 2.370 297 V HA 0.207 4.327 4.120 0.001 0.000 0.279 297 V C -0.173 175.832 176.094 -0.149 0.000 1.029 297 V CA -0.592 61.532 62.300 -0.292 0.000 0.870 297 V CB 1.533 33.206 31.823 -0.251 0.000 0.984 297 V HN 0.598 nan 8.190 nan 0.000 0.451 298 D N 4.256 124.614 120.400 -0.070 0.000 2.428 298 D HA 0.194 4.834 4.640 0.001 0.000 0.221 298 D C 0.568 176.917 176.300 0.082 0.000 1.123 298 D CA -0.188 53.816 54.000 0.006 0.000 0.869 298 D CB 1.002 41.836 40.800 0.057 0.000 1.032 298 D HN 0.584 nan 8.370 nan 0.000 0.506 299 E N 2.840 123.104 120.200 0.108 0.000 2.496 299 E HA 0.046 4.396 4.350 0.001 0.000 0.200 299 E C 1.665 178.420 176.600 0.259 0.000 1.016 299 E CA -0.109 56.405 56.400 0.190 0.000 0.962 299 E CB 1.010 30.876 29.700 0.277 0.000 1.071 299 E HN 0.331 nan 8.360 nan 0.000 0.457 300 V N 0.998 121.033 119.914 0.201 0.000 2.282 300 V HA -0.320 3.800 4.120 0.001 0.000 0.249 300 V C 2.386 178.581 176.094 0.168 0.000 1.057 300 V CA 2.237 64.651 62.300 0.190 0.000 1.032 300 V CB -0.249 31.655 31.823 0.135 0.000 0.645 300 V HN 0.323 nan 8.190 nan 0.000 0.447 301 Q N -0.898 118.996 119.800 0.157 0.000 2.349 301 Q HA -0.079 4.262 4.340 0.001 0.000 0.209 301 Q C 2.192 178.324 176.000 0.220 0.000 0.920 301 Q CA 1.132 57.032 55.803 0.161 0.000 0.901 301 Q CB 0.251 29.086 28.738 0.161 0.000 1.021 301 Q HN 0.815 nan 8.270 nan 0.000 0.519 302 T N -2.725 111.903 114.554 0.123 0.000 3.043 302 T HA 0.174 4.524 4.350 0.001 0.000 0.263 302 T C 0.954 175.650 174.700 -0.007 0.000 1.094 302 T CA 0.278 62.350 62.100 -0.047 0.000 1.127 302 T CB 0.037 68.768 68.868 -0.229 0.000 0.905 302 T HN 0.205 nan 8.240 nan 0.000 0.490 303 G N -0.331 108.540 108.800 0.118 0.000 2.503 303 G HA2 0.444 4.404 3.960 0.001 0.000 0.257 303 G HA3 0.444 4.404 3.960 0.001 0.000 0.257 303 G C 0.920 175.657 174.900 -0.272 0.000 1.214 303 G CA -0.192 44.967 45.100 0.098 0.000 0.839 303 G HN 1.173 nan 8.290 nan 0.000 0.559 304 G N -1.040 107.243 108.800 -0.862 0.000 2.138 304 G HA2 0.281 4.241 3.960 0.001 0.000 0.193 304 G HA3 0.281 4.241 3.960 0.001 0.000 0.193 304 G C 1.211 175.556 174.900 -0.926 0.000 0.998 304 G CA 0.786 45.234 45.100 -1.086 0.000 0.668 304 G HN 2.552 nan 8.290 nan 0.000 0.516 305 G N -0.880 107.447 108.800 -0.789 0.000 2.232 305 G HA2 -0.037 3.923 3.960 0.001 0.000 0.226 305 G HA3 -0.037 3.923 3.960 0.001 0.000 0.226 305 G C 1.826 176.586 174.900 -0.234 0.000 0.996 305 G CA 1.535 46.327 45.100 -0.513 0.000 0.626 305 G HN 2.228 nan 8.290 nan 0.000 0.509 306 S N 0.554 116.159 115.700 -0.157 0.000 2.442 306 S HA -0.053 4.418 4.470 0.001 0.000 0.236 306 S C 2.244 176.872 174.600 0.047 0.000 1.007 306 S CA 2.267 60.451 58.200 -0.028 0.000 0.965 306 S CB -0.715 62.507 63.200 0.037 0.000 0.773 306 S HN 1.551 nan 8.310 nan 0.000 0.504 307 T N -2.980 111.593 114.554 0.031 0.000 3.148 307 T HA 0.475 4.825 4.350 0.001 0.000 0.253 307 T C 1.605 176.409 174.700 0.174 0.000 1.134 307 T CA 0.786 62.951 62.100 0.108 0.000 1.051 307 T CB -0.269 68.652 68.868 0.088 0.000 0.959 307 T HN 1.160 nan 8.240 nan 0.000 0.525 308 G N 0.835 109.662 108.800 0.045 0.000 2.218 308 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 308 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 308 G C -0.063 174.773 174.900 -0.105 0.000 0.994 308 G CA -0.144 44.960 45.100 0.007 0.000 0.637 308 G HN 0.622 nan 8.290 nan 0.000 0.505 309 K N -0.651 119.644 120.400 -0.176 0.000 2.385 309 K HA 0.614 4.935 4.320 0.001 0.000 0.248 309 K C 0.407 176.858 176.600 -0.249 0.000 0.955 309 K CA -1.049 55.091 56.287 -0.244 0.000 0.816 309 K CB 1.771 34.033 32.500 -0.396 0.000 1.250 309 K HN -0.017 nan 8.250 nan 0.000 0.434 310 F N 0.693 120.402 119.950 -0.401 0.000 2.065 310 F HA -0.142 4.385 4.527 0.001 0.000 0.298 310 F C 0.107 175.433 175.800 -0.789 0.000 1.112 310 F CA 1.648 59.263 58.000 -0.640 0.000 1.212 310 F CB 0.222 38.744 39.000 -0.796 0.000 0.975 310 F HN 0.464 nan 8.300 nan 0.000 0.476 311 W N -1.126 120.092 121.300 -0.137 0.000 2.478 311 W HA 0.533 5.193 4.660 0.000 0.000 0.318 311 W C 0.938 177.199 176.519 -0.430 0.000 1.062 311 W CA -0.522 56.622 57.345 -0.335 0.000 1.210 311 W CB 1.033 30.147 29.460 -0.578 0.000 1.325 311 W HN -0.063 nan 8.180 nan 0.000 0.496 312 A N 1.893 124.648 122.820 -0.107 0.000 1.978 312 A HA -0.283 4.037 4.320 0.001 0.000 0.220 312 A C 1.910 179.313 177.584 -0.301 0.000 1.170 312 A CA 2.062 54.037 52.037 -0.104 0.000 0.636 312 A CB -1.259 17.644 19.000 -0.161 0.000 0.810 312 A HN 0.881 nan 8.150 nan 0.000 0.448 313 H N -1.072 117.630 119.070 -0.614 0.000 2.489 313 H HA -0.025 4.531 4.556 0.001 0.000 0.293 313 H C 1.467 176.225 175.328 -0.949 0.000 1.066 313 H CA 1.213 56.339 56.048 -1.537 0.000 1.305 313 H CB -0.296 28.499 29.762 -1.611 0.000 1.386 313 H HN 0.620 nan 8.280 nan 0.000 0.551 314 E N 0.655 120.519 120.200 -0.561 0.000 2.160 314 E HA -0.182 4.168 4.350 0.001 0.000 0.195 314 E C 1.934 178.472 176.600 -0.105 0.000 0.991 314 E CA 0.753 57.002 56.400 -0.251 0.000 0.810 314 E CB -0.132 29.405 29.700 -0.272 0.000 0.742 314 E HN 0.707 nan 8.360 nan 0.000 0.466 315 H N -0.843 118.147 119.070 -0.133 0.000 2.422 315 H HA -0.155 4.401 4.556 0.001 0.000 0.298 315 H C 1.600 177.065 175.328 0.229 0.000 1.098 315 H CA 1.156 57.230 56.048 0.045 0.000 1.315 315 H CB -0.052 29.759 29.762 0.081 0.000 1.382 315 H HN 0.396 nan 8.280 nan 0.000 0.523 316 W N 0.243 121.680 121.300 0.227 0.000 2.392 316 W HA 0.042 4.703 4.660 0.001 0.000 0.279 316 W C 1.732 178.338 176.519 0.145 0.000 1.225 316 W CA 1.177 58.635 57.345 0.189 0.000 1.233 316 W CB -0.874 28.702 29.460 0.195 0.000 1.122 316 W HN 0.346 nan 8.180 nan 0.000 0.561 317 G N 0.289 109.274 108.800 0.309 0.000 2.160 317 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 317 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 317 G C -0.124 174.883 174.900 0.178 0.000 1.022 317 G CA -0.124 45.091 45.100 0.192 0.000 0.741 317 G HN 0.181 nan 8.290 nan 0.000 0.508 318 L N -0.075 121.281 121.223 0.222 0.000 2.325 318 L HA 0.422 4.762 4.340 0.001 0.000 0.279 318 L C 1.013 177.957 176.870 0.122 0.000 1.054 318 L CA -1.052 53.895 54.840 0.178 0.000 0.804 318 L CB 1.019 43.221 42.059 0.239 0.000 1.200 318 L HN -0.064 nan 8.230 nan 0.000 0.436 319 D N 0.267 120.718 120.400 0.084 0.000 2.183 319 D HA -0.094 4.546 4.640 0.001 0.000 0.203 319 D C 0.357 176.686 176.300 0.049 0.000 0.969 319 D CA 1.346 55.379 54.000 0.056 0.000 0.842 319 D CB 0.195 41.020 40.800 0.041 0.000 0.957 319 D HN 0.421 nan 8.370 nan 0.000 0.484 320 D N -0.319 120.117 120.400 0.061 0.000 2.441 320 D HA 0.117 4.758 4.640 0.001 0.000 0.287 320 D C -1.898 174.452 176.300 0.083 0.000 1.198 320 D CA -1.910 52.121 54.000 0.052 0.000 0.894 320 D CB 1.352 42.180 40.800 0.046 0.000 1.070 320 D HN -0.071 nan 8.370 nan 0.000 0.499 321 P HA 0.181 nan 4.420 nan 0.000 0.224 321 P C -0.086 177.347 177.300 0.222 0.000 1.157 321 P CA 0.415 63.605 63.100 0.150 0.000 0.799 321 P CB 0.661 32.293 31.700 -0.113 0.000 0.809 322 A N -0.940 121.924 122.820 0.074 0.000 2.567 322 A HA 0.383 4.704 4.320 0.001 0.000 0.291 322 A C -0.215 177.341 177.584 -0.047 0.000 1.048 322 A CA -0.465 51.634 52.037 0.103 0.000 0.661 322 A CB -0.036 18.898 19.000 -0.110 0.000 1.288 322 A HN -0.221 nan 8.150 nan 0.000 0.424 323 D N -0.724 119.592 120.400 -0.141 0.000 2.262 323 D HA 0.237 4.877 4.640 0.001 0.000 0.212 323 D C 0.228 176.229 176.300 -0.498 0.000 0.964 323 D CA 1.530 55.287 54.000 -0.404 0.000 0.875 323 D CB 0.653 41.010 40.800 -0.738 0.000 0.996 323 D HN 0.294 nan 8.370 nan 0.000 0.497 324 V N 1.229 120.900 119.914 -0.406 0.000 2.841 324 V HA 0.419 4.540 4.120 0.001 0.000 0.310 324 V C -0.635 175.345 176.094 -0.191 0.000 1.090 324 V CA -0.716 61.425 62.300 -0.265 0.000 0.930 324 V CB 3.045 34.627 31.823 -0.402 0.000 1.014 324 V HN -0.006 nan 8.190 nan 0.000 0.425 325 M N 4.087 123.661 119.600 -0.043 0.000 2.213 325 M HA 0.499 4.980 4.480 0.001 0.000 0.286 325 M C -0.441 175.909 176.300 0.083 0.000 1.008 325 M CA -0.214 55.054 55.300 -0.054 0.000 0.937 325 M CB 2.128 34.648 32.600 -0.134 0.000 1.600 325 M HN 0.949 nan 8.290 nan 0.000 0.450 326 T N 1.623 116.169 114.554 -0.013 0.000 2.918 326 T HA 0.826 5.177 4.350 0.001 0.000 0.283 326 T C -0.536 174.227 174.700 0.106 0.000 1.001 326 T CA -0.483 61.592 62.100 -0.043 0.000 1.041 326 T CB 1.213 69.979 68.868 -0.171 0.000 1.028 326 T HN 0.558 nan 8.240 nan 0.000 0.511 327 F N -1.777 118.226 119.950 0.088 0.000 2.711 327 F HA 0.888 5.415 4.527 0.001 0.000 0.313 327 F C -0.362 175.522 175.800 0.140 0.000 1.141 327 F CA -1.044 57.062 58.000 0.176 0.000 0.941 327 F CB 1.363 40.567 39.000 0.341 0.000 1.349 327 F HN 0.896 nan 8.300 nan 0.000 0.464 328 S N -0.339 115.596 115.700 0.393 0.000 2.928 328 S HA 0.478 4.948 4.470 0.001 0.000 0.297 328 S C -0.560 174.162 174.600 0.203 0.000 1.251 328 S CA -0.046 58.302 58.200 0.246 0.000 1.189 328 S CB 0.261 63.509 63.200 0.081 0.000 1.392 328 S HN 1.030 nan 8.310 nan 0.000 0.485 329 K N 0.132 120.592 120.400 0.099 0.000 4.777 329 K HA -0.306 4.014 4.320 0.001 0.000 0.247 329 K C 1.157 177.770 176.600 0.022 0.000 0.718 329 K CA 1.670 57.978 56.287 0.034 0.000 0.778 329 K CB -1.587 30.922 32.500 0.015 0.000 0.780 329 K HN 0.475 nan 8.250 nan 0.000 0.811 330 K N 0.635 121.035 120.400 0.000 0.000 2.127 330 K HA -0.046 4.275 4.320 0.001 0.000 0.208 330 K C 2.008 178.605 176.600 -0.006 0.000 1.047 330 K CA 2.293 58.553 56.287 -0.045 0.000 0.927 330 K CB -0.064 32.370 32.500 -0.111 0.000 0.716 330 K HN 0.264 nan 8.250 nan 0.000 0.450 331 M N -0.137 119.511 119.600 0.081 0.000 2.630 331 M HA 0.003 4.483 4.480 0.001 0.000 0.254 331 M C 0.742 177.117 176.300 0.125 0.000 1.092 331 M CA 0.988 56.369 55.300 0.135 0.000 1.087 331 M CB -0.504 32.272 32.600 0.294 0.000 1.453 331 M HN 0.230 nan 8.290 nan 0.000 0.509 332 M N -2.785 116.869 119.600 0.091 0.000 2.839 332 M HA -0.226 4.254 4.480 0.001 0.000 0.159 332 M C 0.849 177.195 176.300 0.077 0.000 0.680 332 M CA 1.995 57.330 55.300 0.058 0.000 0.608 332 M CB -2.272 30.352 32.600 0.039 0.000 2.220 332 M HN 0.382 nan 8.290 nan 0.000 0.264 333 T N 1.280 115.910 114.554 0.127 0.000 2.927 333 T HA 0.661 5.012 4.350 0.001 0.000 0.281 333 T C 0.574 175.403 174.700 0.216 0.000 0.998 333 T CA 0.240 62.423 62.100 0.138 0.000 1.019 333 T CB 1.740 70.692 68.868 0.141 0.000 1.061 333 T HN 0.536 nan 8.240 nan 0.000 0.518 334 G N -0.210 108.635 108.800 0.075 0.000 2.568 334 G HA2 0.725 4.686 3.960 0.001 0.000 0.293 334 G HA3 0.725 4.686 3.960 0.001 0.000 0.293 334 G C 0.215 174.871 174.900 -0.406 0.000 1.347 334 G CA -0.152 44.869 45.100 -0.132 0.000 1.039 334 G HN 1.342 nan 8.290 nan 0.000 0.523 335 G N -2.081 106.206 108.800 -0.856 0.000 2.340 335 G HA2 0.534 4.494 3.960 0.001 0.000 0.282 335 G HA3 0.534 4.494 3.960 0.001 0.000 0.282 335 G C -1.240 173.162 174.900 -0.830 0.000 1.312 335 G CA -0.176 44.473 45.100 -0.752 0.000 0.942 335 G HN 1.790 nan 8.290 nan 0.000 0.495 336 F N -2.085 117.540 119.950 -0.542 0.000 2.635 336 F HA 0.780 5.307 4.527 0.001 0.000 0.314 336 F C -1.016 174.760 175.800 -0.039 0.000 1.119 336 F CA -1.774 56.075 58.000 -0.252 0.000 1.000 336 F CB 0.781 39.645 39.000 -0.227 0.000 1.278 336 F HN 0.463 nan 8.300 nan 0.000 0.446 337 F N 1.974 122.087 119.950 0.271 0.000 2.382 337 F HA 0.637 5.164 4.527 0.001 0.000 0.331 337 F C 0.510 176.444 175.800 0.224 0.000 1.121 337 F CA 0.264 58.333 58.000 0.115 0.000 1.183 337 F CB 0.913 39.897 39.000 -0.027 0.000 1.207 337 F HN 0.828 nan 8.300 nan 0.000 0.555 338 H N -2.033 117.137 119.070 0.168 0.000 3.003 338 H HA 0.448 5.004 4.556 0.001 0.000 0.327 338 H C -1.527 173.835 175.328 0.056 0.000 1.353 338 H CA -1.574 54.503 56.048 0.049 0.000 1.142 338 H CB 0.840 30.638 29.762 0.060 0.000 1.864 338 H HN 0.364 nan 8.280 nan 0.000 0.529 339 K N -0.057 120.407 120.400 0.107 0.000 2.319 339 K HA 0.168 4.488 4.320 0.001 0.000 0.265 339 K C 1.414 178.132 176.600 0.197 0.000 1.000 339 K CA 0.551 56.919 56.287 0.135 0.000 0.943 339 K CB 0.640 33.263 32.500 0.205 0.000 0.950 339 K HN 0.848 nan 8.250 nan 0.000 0.485 340 E N 2.373 122.641 120.200 0.114 0.000 2.097 340 E HA -0.277 4.073 4.350 0.001 0.000 0.196 340 E C 1.679 178.381 176.600 0.170 0.000 1.000 340 E CA 2.164 58.626 56.400 0.103 0.000 0.804 340 E CB -0.844 28.894 29.700 0.063 0.000 0.740 340 E HN 0.838 nan 8.360 nan 0.000 0.454 341 E N -1.307 119.005 120.200 0.185 0.000 2.338 341 E HA -0.079 4.272 4.350 0.001 0.000 0.197 341 E C 1.435 178.084 176.600 0.082 0.000 1.007 341 E CA 0.971 57.452 56.400 0.135 0.000 0.849 341 E CB -0.368 29.401 29.700 0.114 0.000 0.774 341 E HN 0.568 nan 8.360 nan 0.000 0.506 342 F N 1.464 121.496 119.950 0.136 0.000 2.797 342 F HA 0.188 4.716 4.527 0.001 0.000 0.302 342 F C 1.256 177.221 175.800 0.276 0.000 1.130 342 F CA -0.226 57.863 58.000 0.148 0.000 1.387 342 F CB 0.032 39.041 39.000 0.016 0.000 1.107 342 F HN -0.131 nan 8.300 nan 0.000 0.577 343 R N 2.674 123.422 120.500 0.413 0.000 2.480 343 R HA 0.036 4.376 4.340 0.001 0.000 0.303 343 R C -2.398 174.053 176.300 0.252 0.000 0.985 343 R CA -1.359 54.946 56.100 0.340 0.000 1.051 343 R CB 0.005 30.430 30.300 0.208 0.000 0.935 343 R HN -0.076 nan 8.270 nan 0.000 0.410 344 P HA -0.069 nan 4.420 nan 0.000 0.264 344 P C -0.120 177.271 177.300 0.152 0.000 1.183 344 P CA 0.019 63.237 63.100 0.197 0.000 0.763 344 P CB 0.522 32.334 31.700 0.186 0.000 0.807 345 N N 2.079 120.862 118.700 0.139 0.000 2.331 345 N HA -0.069 4.672 4.740 0.001 0.000 0.180 345 N C 0.178 175.742 175.510 0.090 0.000 1.019 345 N CA 0.738 53.845 53.050 0.095 0.000 0.881 345 N CB -0.166 38.358 38.487 0.062 0.000 0.972 345 N HN 0.389 nan 8.380 nan 0.000 0.435 346 A N 0.442 123.335 122.820 0.122 0.000 2.515 346 A HA 0.678 4.998 4.320 0.001 0.000 0.296 346 A C -2.683 174.958 177.584 0.096 0.000 1.094 346 A CA -1.409 50.698 52.037 0.116 0.000 0.718 346 A CB 1.413 20.514 19.000 0.167 0.000 1.307 346 A HN 0.116 nan 8.150 nan 0.000 0.408 347 P HA 0.347 nan 4.420 nan 0.000 0.274 347 P C -0.685 176.591 177.300 -0.040 0.000 1.256 347 P CA 0.281 63.312 63.100 -0.116 0.000 0.795 347 P CB 0.051 31.552 31.700 -0.331 0.000 1.038 348 Y N -2.645 117.644 120.300 -0.020 0.000 4.490 348 Y HA -0.260 4.291 4.550 0.001 0.000 0.233 348 Y C 1.748 177.650 175.900 0.003 0.000 1.101 348 Y CA 0.618 58.624 58.100 -0.157 0.000 2.010 348 Y CB -1.908 36.394 38.460 -0.264 0.000 1.622 348 Y HN 0.373 nan 8.280 nan 0.000 0.675 349 R N -0.155 120.455 120.500 0.183 0.000 2.102 349 R HA 0.239 4.579 4.340 0.001 0.000 0.208 349 R C 0.265 176.690 176.300 0.208 0.000 1.131 349 R CA 0.336 56.544 56.100 0.181 0.000 1.054 349 R CB 0.523 30.930 30.300 0.179 0.000 0.954 349 R HN 0.000 nan 8.270 nan 0.000 0.465 350 I N 1.848 122.550 120.570 0.220 0.000 2.291 350 I HA 0.294 4.464 4.170 0.001 0.000 0.290 350 I C -0.782 175.506 176.117 0.286 0.000 1.050 350 I CA -0.152 61.285 61.300 0.227 0.000 1.245 350 I CB 0.351 38.478 38.000 0.213 0.000 1.405 350 I HN 0.029 nan 8.210 nan 0.000 0.478 351 F N 6.340 126.335 119.950 0.075 0.000 2.708 351 F HA 0.425 4.952 4.527 0.001 0.000 0.309 351 F C -1.173 174.658 175.800 0.051 0.000 1.120 351 F CA -0.625 57.409 58.000 0.057 0.000 0.978 351 F CB 1.528 40.583 39.000 0.092 0.000 1.283 351 F HN 0.652 nan 8.300 nan 0.000 0.439 352 N N 0.052 118.538 118.700 -0.356 0.000 3.179 352 N HA 0.329 5.069 4.740 0.001 0.000 0.250 352 N C -0.545 174.721 175.510 -0.406 0.000 1.507 352 N CA -0.234 52.714 53.050 -0.169 0.000 0.883 352 N CB 1.048 39.495 38.487 -0.067 0.000 1.435 352 N HN 0.287 nan 8.380 nan 0.000 0.532 353 T N -1.049 113.346 114.554 -0.266 0.000 2.652 353 T HA -0.083 4.268 4.350 0.001 0.000 0.267 353 T C 0.259 174.789 174.700 -0.285 0.000 1.039 353 T CA 1.677 63.563 62.100 -0.356 0.000 1.153 353 T CB -0.264 68.203 68.868 -0.669 0.000 0.863 353 T HN 0.492 nan 8.240 nan 0.000 0.428 354 W N 0.125 121.340 121.300 -0.143 0.000 2.735 354 W HA 0.490 5.151 4.660 0.000 0.000 0.264 354 W C 0.642 177.066 176.519 -0.159 0.000 1.233 354 W CA -0.564 56.702 57.345 -0.130 0.000 1.408 354 W CB -0.824 28.590 29.460 -0.076 0.000 1.038 354 W HN 0.114 nan 8.180 nan 0.000 0.603 355 L N 0.875 122.125 121.223 0.045 0.000 3.678 355 L HA -0.241 4.099 4.340 0.001 0.000 0.425 355 L C 0.908 177.793 176.870 0.024 0.000 1.240 355 L CA 1.044 55.866 54.840 -0.029 0.000 0.876 355 L CB -1.886 40.093 42.059 -0.134 0.000 1.766 355 L HN 0.262 nan 8.230 nan 0.000 0.917 356 G N -0.951 107.887 108.800 0.064 0.000 2.466 356 G HA2 -0.025 3.936 3.960 0.001 0.000 0.218 356 G HA3 -0.025 3.936 3.960 0.001 0.000 0.218 356 G C -0.989 173.918 174.900 0.011 0.000 1.237 356 G CA 0.111 45.237 45.100 0.044 0.000 0.954 356 G HN 0.435 nan 8.290 nan 0.000 0.580 357 D N -0.458 119.937 120.400 -0.009 0.000 2.804 357 D HA 0.501 5.141 4.640 0.001 0.000 0.209 357 D C -1.869 174.405 176.300 -0.043 0.000 1.314 357 D CA -1.014 52.939 54.000 -0.079 0.000 0.894 357 D CB 1.819 42.538 40.800 -0.135 0.000 1.615 357 D HN 0.030 nan 8.370 nan 0.000 0.571 358 P HA -0.144 nan 4.420 nan 0.000 0.218 358 P C 1.422 178.644 177.300 -0.130 0.000 1.148 358 P CA 1.415 64.498 63.100 -0.029 0.000 0.822 358 P CB 0.228 31.903 31.700 -0.041 0.000 0.784 359 S N -0.709 114.854 115.700 -0.228 0.000 2.383 359 S HA -0.171 4.299 4.470 0.001 0.000 0.229 359 S C 1.859 176.360 174.600 -0.165 0.000 1.030 359 S CA 1.078 59.051 58.200 -0.377 0.000 1.002 359 S CB -0.865 62.081 63.200 -0.423 0.000 0.829 359 S HN 0.013 nan 8.310 nan 0.000 0.467 360 K N 2.002 122.358 120.400 -0.073 0.000 2.103 360 K HA 0.123 4.443 4.320 0.001 0.000 0.204 360 K C 1.823 178.419 176.600 -0.007 0.000 1.052 360 K CA 1.063 57.342 56.287 -0.013 0.000 0.945 360 K CB -0.943 31.561 32.500 0.005 0.000 0.722 360 K HN 0.418 nan 8.250 nan 0.000 0.443 361 N N 1.402 120.094 118.700 -0.014 0.000 2.166 361 N HA -0.145 4.595 4.740 0.001 0.000 0.186 361 N C 1.744 177.230 175.510 -0.038 0.000 1.019 361 N CA 0.592 53.633 53.050 -0.016 0.000 0.856 361 N CB -0.422 38.060 38.487 -0.008 0.000 0.993 361 N HN 0.064 nan 8.380 nan 0.000 0.426 362 L N 0.902 122.086 121.223 -0.065 0.000 2.012 362 L HA -0.051 4.289 4.340 0.001 0.000 0.210 362 L C 1.863 178.717 176.870 -0.027 0.000 1.073 362 L CA 1.434 56.233 54.840 -0.069 0.000 0.748 362 L CB -0.548 41.425 42.059 -0.144 0.000 0.891 362 L HN 0.113 nan 8.230 nan 0.000 0.431 363 L N -1.306 119.913 121.223 -0.006 0.000 2.056 363 L HA -0.178 4.162 4.340 0.001 0.000 0.207 363 L C 2.498 179.366 176.870 -0.003 0.000 1.078 363 L CA 1.004 55.858 54.840 0.023 0.000 0.749 363 L CB -0.732 41.358 42.059 0.052 0.000 0.901 363 L HN 0.361 nan 8.230 nan 0.000 0.433 364 L N 0.388 121.608 121.223 -0.005 0.000 2.083 364 L HA -0.124 4.216 4.340 0.001 0.000 0.209 364 L C 2.645 179.500 176.870 -0.024 0.000 1.083 364 L CA 1.879 56.715 54.840 -0.007 0.000 0.752 364 L CB -0.659 41.406 42.059 0.009 0.000 0.899 364 L HN 0.138 nan 8.230 nan 0.000 0.433 365 A N -0.683 122.117 122.820 -0.034 0.000 1.908 365 A HA -0.271 4.050 4.320 0.001 0.000 0.218 365 A C 2.269 179.826 177.584 -0.046 0.000 1.181 365 A CA 1.891 53.901 52.037 -0.046 0.000 0.627 365 A CB -0.732 18.239 19.000 -0.048 0.000 0.818 365 A HN 0.542 nan 8.150 nan 0.000 0.445 366 E N -0.229 119.947 120.200 -0.040 0.000 2.072 366 E HA -0.086 4.264 4.350 0.001 0.000 0.191 366 E C 1.863 178.416 176.600 -0.079 0.000 0.985 366 E CA 1.286 57.655 56.400 -0.052 0.000 0.801 366 E CB -0.422 29.253 29.700 -0.041 0.000 0.750 366 E HN 0.235 nan 8.360 nan 0.000 0.452 367 V N 0.755 120.626 119.914 -0.072 0.000 2.282 367 V HA -0.286 3.834 4.120 0.001 0.000 0.249 367 V C 2.400 178.460 176.094 -0.057 0.000 1.057 367 V CA 2.011 64.260 62.300 -0.085 0.000 1.032 367 V CB -0.452 31.337 31.823 -0.057 0.000 0.645 367 V HN 0.331 nan 8.190 nan 0.000 0.447 368 I N 0.217 120.770 120.570 -0.029 0.000 2.286 368 I HA -0.262 3.908 4.170 0.001 0.000 0.248 368 I C 2.502 178.595 176.117 -0.040 0.000 1.115 368 I CA 1.796 63.089 61.300 -0.013 0.000 1.392 368 I CB -0.523 37.446 38.000 -0.053 0.000 1.065 368 I HN 0.466 nan 8.210 nan 0.000 0.418 369 N N 1.393 120.061 118.700 -0.054 0.000 2.104 369 N HA -0.205 4.535 4.740 0.001 0.000 0.190 369 N C 1.970 177.450 175.510 -0.050 0.000 1.024 369 N CA 1.304 54.322 53.050 -0.053 0.000 0.853 369 N CB 0.169 38.626 38.487 -0.050 0.000 1.008 369 N HN 0.184 nan 8.380 nan 0.000 0.424 370 I N 1.657 122.184 120.570 -0.072 0.000 2.252 370 I HA -0.213 3.957 4.170 0.001 0.000 0.245 370 I C 2.382 178.473 176.117 -0.043 0.000 1.102 370 I CA 0.798 62.051 61.300 -0.078 0.000 1.385 370 I CB -0.993 36.899 38.000 -0.180 0.000 1.064 370 I HN 0.195 nan 8.210 nan 0.000 0.414 371 I N 0.755 121.303 120.570 -0.038 0.000 2.208 371 I HA -0.336 3.834 4.170 0.001 0.000 0.245 371 I C 2.536 178.649 176.117 -0.006 0.000 1.097 371 I CA 1.571 62.862 61.300 -0.015 0.000 1.363 371 I CB -0.282 37.727 38.000 0.015 0.000 1.051 371 I HN 0.224 nan 8.210 nan 0.000 0.413 372 K N 0.306 120.697 120.400 -0.014 0.000 2.076 372 K HA -0.102 4.218 4.320 0.001 0.000 0.204 372 K C 2.629 179.219 176.600 -0.016 0.000 1.051 372 K CA 1.394 57.668 56.287 -0.022 0.000 0.949 372 K CB -0.260 32.216 32.500 -0.041 0.000 0.726 372 K HN 0.270 nan 8.250 nan 0.000 0.443 373 R N 1.730 122.221 120.500 -0.016 0.000 2.092 373 R HA -0.058 4.282 4.340 0.001 0.000 0.231 373 R C 1.664 177.967 176.300 0.005 0.000 1.119 373 R CA 1.362 57.458 56.100 -0.007 0.000 0.970 373 R CB -0.695 29.601 30.300 -0.007 0.000 0.864 373 R HN 0.126 nan 8.270 nan 0.000 0.440 374 E N 0.199 120.405 120.200 0.010 0.000 2.465 374 E HA 0.038 4.388 4.350 0.001 0.000 0.191 374 E C -0.447 176.167 176.600 0.023 0.000 1.053 374 E CA 0.321 56.736 56.400 0.025 0.000 0.869 374 E CB 0.013 29.737 29.700 0.041 0.000 0.977 374 E HN 0.593 nan 8.360 nan 0.000 0.483 375 D N 0.163 120.570 120.400 0.012 0.000 2.723 375 D HA -0.203 4.438 4.640 0.001 0.000 0.236 375 D C 0.555 176.865 176.300 0.016 0.000 1.138 375 D CA 0.242 54.249 54.000 0.011 0.000 0.676 375 D CB -1.230 39.579 40.800 0.015 0.000 1.069 375 D HN 0.231 nan 8.370 nan 0.000 0.430 376 L N -0.414 120.814 121.223 0.009 0.000 2.291 376 L HA -0.052 4.288 4.340 0.001 0.000 0.214 376 L C 2.477 179.340 176.870 -0.011 0.000 1.120 376 L CA 0.357 55.200 54.840 0.005 0.000 0.799 376 L CB -0.307 41.747 42.059 -0.008 0.000 0.925 376 L HN 0.330 nan 8.230 nan 0.000 0.446 377 L N -0.800 120.410 121.223 -0.023 0.000 1.994 377 L HA -0.191 4.149 4.340 0.001 0.000 0.208 377 L C 2.716 179.582 176.870 -0.007 0.000 1.071 377 L CA 1.321 56.138 54.840 -0.039 0.000 0.745 377 L CB -0.674 41.357 42.059 -0.047 0.000 0.892 377 L HN 0.172 nan 8.230 nan 0.000 0.431 378 S N -0.074 115.632 115.700 0.009 0.000 2.382 378 S HA -0.201 4.270 4.470 0.001 0.000 0.228 378 S C 1.715 176.360 174.600 0.075 0.000 1.027 378 S CA 1.724 59.946 58.200 0.036 0.000 0.991 378 S CB -0.492 62.727 63.200 0.032 0.000 0.823 378 S HN 0.444 nan 8.310 nan 0.000 0.469 379 N N 1.741 120.482 118.700 0.068 0.000 2.166 379 N HA -0.062 4.679 4.740 0.001 0.000 0.186 379 N C 1.589 177.140 175.510 0.068 0.000 1.019 379 N CA 1.291 54.396 53.050 0.092 0.000 0.856 379 N CB -0.360 38.170 38.487 0.072 0.000 0.993 379 N HN 0.339 nan 8.380 nan 0.000 0.426 380 A N 0.224 123.074 122.820 0.052 0.000 1.898 380 A HA 0.093 4.414 4.320 0.001 0.000 0.216 380 A C 2.347 179.965 177.584 0.056 0.000 1.181 380 A CA 1.658 53.727 52.037 0.053 0.000 0.620 380 A CB -1.205 17.807 19.000 0.019 0.000 0.819 380 A HN 0.444 nan 8.150 nan 0.000 0.442 381 A N -0.578 122.282 122.820 0.067 0.000 1.877 381 A HA -0.186 4.135 4.320 0.001 0.000 0.216 381 A C 2.094 179.738 177.584 0.099 0.000 1.186 381 A CA 2.229 54.318 52.037 0.087 0.000 0.620 381 A CB -0.866 18.188 19.000 0.091 0.000 0.822 381 A HN 0.787 nan 8.150 nan 0.000 0.443 382 H N 0.051 119.146 119.070 0.043 0.000 2.299 382 H HA 0.142 4.698 4.556 0.001 0.000 0.302 382 H C 2.096 177.443 175.328 0.031 0.000 1.078 382 H CA 2.009 58.077 56.048 0.033 0.000 1.323 382 H CB -0.614 29.162 29.762 0.024 0.000 1.381 382 H HN 0.322 nan 8.280 nan 0.000 0.498 383 A N 0.204 122.714 122.820 -0.516 0.000 1.930 383 A HA 0.004 4.324 4.320 0.001 0.000 0.217 383 A C 2.705 180.226 177.584 -0.105 0.000 1.175 383 A CA 1.376 53.150 52.037 -0.438 0.000 0.627 383 A CB -1.351 17.515 19.000 -0.223 0.000 0.815 383 A HN 0.625 nan 8.150 nan 0.000 0.443 384 G N -0.511 108.285 108.800 -0.006 0.000 2.422 384 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 384 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 384 G C 1.670 176.560 174.900 -0.016 0.000 1.146 384 G CA 1.133 46.241 45.100 0.013 0.000 0.769 384 G HN 0.545 nan 8.290 nan 0.000 0.547 385 K N -0.246 120.151 120.400 -0.006 0.000 2.057 385 K HA -0.001 4.319 4.320 0.001 0.000 0.206 385 K C 2.636 179.234 176.600 -0.003 0.000 1.050 385 K CA 0.946 57.248 56.287 0.026 0.000 0.935 385 K CB -0.170 32.386 32.500 0.093 0.000 0.715 385 K HN 0.200 nan 8.250 nan 0.000 0.439 386 V N 1.503 121.380 119.914 -0.062 0.000 2.343 386 V HA -0.247 3.873 4.120 0.001 0.000 0.247 386 V C 2.165 178.188 176.094 -0.118 0.000 1.051 386 V CA 1.423 63.668 62.300 -0.093 0.000 1.036 386 V CB -0.416 31.290 31.823 -0.195 0.000 0.654 386 V HN 0.314 nan 8.190 nan 0.000 0.451 387 L N -0.121 121.040 121.223 -0.104 0.000 1.989 387 L HA -0.161 4.180 4.340 0.001 0.000 0.211 387 L C 2.220 179.021 176.870 -0.115 0.000 1.071 387 L CA 2.066 56.841 54.840 -0.108 0.000 0.749 387 L CB -0.769 41.207 42.059 -0.140 0.000 0.890 387 L HN 0.282 nan 8.230 nan 0.000 0.431 388 L N -1.036 120.132 121.223 -0.092 0.000 2.083 388 L HA -0.162 4.179 4.340 0.001 0.000 0.209 388 L C 2.328 179.188 176.870 -0.017 0.000 1.083 388 L CA 2.279 57.083 54.840 -0.059 0.000 0.752 388 L CB -0.900 41.142 42.059 -0.027 0.000 0.899 388 L HN 0.345 nan 8.230 nan 0.000 0.433 389 T N -0.722 113.831 114.554 -0.003 0.000 2.746 389 T HA -0.124 4.226 4.350 0.001 0.000 0.267 389 T C 1.651 176.367 174.700 0.026 0.000 1.039 389 T CA 1.281 63.395 62.100 0.022 0.000 1.142 389 T CB -0.761 68.130 68.868 0.038 0.000 0.866 389 T HN 0.605 nan 8.240 nan 0.000 0.444 390 G N 1.053 109.861 108.800 0.014 0.000 2.408 390 G HA2 -0.079 3.881 3.960 0.001 0.000 0.217 390 G HA3 -0.079 3.881 3.960 0.001 0.000 0.217 390 G C 1.491 176.415 174.900 0.040 0.000 1.150 390 G CA 0.319 45.442 45.100 0.039 0.000 0.776 390 G HN 0.437 nan 8.290 nan 0.000 0.542 391 L N -0.109 121.121 121.223 0.011 0.000 2.083 391 L HA 0.014 4.355 4.340 0.001 0.000 0.209 391 L C 2.857 179.721 176.870 -0.009 0.000 1.083 391 L CA 0.468 55.300 54.840 -0.013 0.000 0.752 391 L CB -0.362 41.673 42.059 -0.039 0.000 0.899 391 L HN 0.174 nan 8.230 nan 0.000 0.433 392 L N -0.339 120.891 121.223 0.012 0.000 2.083 392 L HA -0.244 4.096 4.340 0.001 0.000 0.209 392 L C 2.233 179.123 176.870 0.034 0.000 1.083 392 L CA 1.406 56.262 54.840 0.026 0.000 0.752 392 L CB -0.505 41.575 42.059 0.036 0.000 0.899 392 L HN 0.296 nan 8.230 nan 0.000 0.433 393 D N 0.224 120.648 120.400 0.040 0.000 2.097 393 D HA -0.188 4.452 4.640 0.001 0.000 0.195 393 D C 2.282 178.618 176.300 0.060 0.000 0.989 393 D CA 1.249 55.277 54.000 0.046 0.000 0.827 393 D CB 0.001 40.835 40.800 0.056 0.000 0.966 393 D HN 0.179 nan 8.370 nan 0.000 0.456 394 L N 0.027 121.300 121.223 0.084 0.000 2.131 394 L HA -0.152 4.188 4.340 0.001 0.000 0.210 394 L C 2.671 179.631 176.870 0.150 0.000 1.092 394 L CA 1.109 56.044 54.840 0.158 0.000 0.759 394 L CB -0.550 41.593 42.059 0.141 0.000 0.903 394 L HN 0.252 nan 8.230 nan 0.000 0.435 395 Q N 0.247 120.083 119.800 0.059 0.000 2.084 395 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 395 Q C 2.272 178.299 176.000 0.046 0.000 0.978 395 Q CA 1.854 57.687 55.803 0.050 0.000 0.844 395 Q CB -0.068 28.687 28.738 0.029 0.000 0.898 395 Q HN 0.499 nan 8.270 nan 0.000 0.426 396 A N 0.494 123.330 122.820 0.026 0.000 1.969 396 A HA -0.141 4.180 4.320 0.001 0.000 0.218 396 A C 1.991 179.539 177.584 -0.060 0.000 1.169 396 A CA 1.430 53.465 52.037 -0.004 0.000 0.635 396 A CB -0.274 18.726 19.000 -0.000 0.000 0.810 396 A HN 0.336 nan 8.150 nan 0.000 0.445 397 R N -2.689 117.754 120.500 -0.095 0.000 2.210 397 R HA 0.109 4.449 4.340 0.001 0.000 0.203 397 R C -0.423 175.532 176.300 -0.574 0.000 1.010 397 R CA 0.685 56.588 56.100 -0.328 0.000 1.008 397 R CB 0.070 30.150 30.300 -0.367 0.000 0.923 397 R HN 0.592 nan 8.270 nan 0.000 0.469 398 Y N -0.322 119.972 120.300 -0.010 0.000 2.477 398 Y HA 0.259 4.810 4.550 0.001 0.000 0.340 398 Y C -1.849 174.014 175.900 -0.062 0.000 0.987 398 Y CA -2.029 56.053 58.100 -0.030 0.000 1.127 398 Y CB 1.445 39.958 38.460 0.088 0.000 1.139 398 Y HN -0.015 nan 8.280 nan 0.000 0.637 399 P HA -0.203 nan 4.420 nan 0.000 0.226 399 P C 1.174 178.451 177.300 -0.037 0.000 1.153 399 P CA 1.233 64.335 63.100 0.004 0.000 0.777 399 P CB 0.414 32.105 31.700 -0.014 0.000 0.794 400 Q N -0.640 119.052 119.800 -0.179 0.000 2.369 400 Q HA -0.053 4.287 4.340 0.001 0.000 0.206 400 Q C 1.237 177.055 176.000 -0.304 0.000 0.963 400 Q CA 1.229 56.838 55.803 -0.324 0.000 0.894 400 Q CB -0.806 27.602 28.738 -0.550 0.000 0.965 400 Q HN 0.330 nan 8.270 nan 0.000 0.475 401 F N -0.023 120.003 119.950 0.125 0.000 2.747 401 F HA 0.359 4.886 4.527 0.001 0.000 0.305 401 F C 0.675 176.546 175.800 0.119 0.000 1.065 401 F CA -0.706 57.347 58.000 0.089 0.000 1.230 401 F CB 0.958 39.950 39.000 -0.013 0.000 1.027 401 F HN -0.118 nan 8.300 nan 0.000 0.607 402 I N 1.376 122.100 120.570 0.257 0.000 2.436 402 I HA 0.376 4.546 4.170 0.001 0.000 0.289 402 I C -0.157 176.052 176.117 0.155 0.000 1.010 402 I CA -0.579 60.836 61.300 0.192 0.000 1.098 402 I CB 1.200 39.217 38.000 0.029 0.000 1.266 402 I HN 0.000 nan 8.210 nan 0.000 0.434 403 S N 4.938 120.752 115.700 0.190 0.000 2.607 403 S HA 0.689 5.159 4.470 0.001 0.000 0.273 403 S C -0.182 174.480 174.600 0.103 0.000 1.148 403 S CA -0.932 57.346 58.200 0.131 0.000 0.833 403 S CB 2.387 65.659 63.200 0.119 0.000 1.130 403 S HN 0.646 nan 8.310 nan 0.000 0.470 404 R N -0.350 120.166 120.500 0.027 0.000 3.525 404 R HA -0.109 4.232 4.340 0.001 0.000 0.276 404 R C -0.569 175.555 176.300 -0.293 0.000 1.116 404 R CA 0.540 56.520 56.100 -0.199 0.000 0.745 404 R CB -2.494 27.706 30.300 -0.166 0.000 1.185 404 R HN 0.556 nan 8.270 nan 0.000 0.454 405 V N 1.926 121.783 119.914 -0.096 0.000 2.557 405 V HA 0.007 4.128 4.120 0.001 0.000 0.301 405 V C 1.113 177.105 176.094 -0.170 0.000 1.026 405 V CA 0.924 63.206 62.300 -0.030 0.000 1.137 405 V CB 0.269 32.103 31.823 0.020 0.000 0.917 405 V HN 0.384 nan 8.190 nan 0.000 0.484 406 R N 3.630 124.050 120.500 -0.133 0.000 2.716 406 R HA 0.868 5.208 4.340 0.001 0.000 0.271 406 R C -0.419 175.818 176.300 -0.106 0.000 1.028 406 R CA -0.575 55.411 56.100 -0.190 0.000 0.883 406 R CB 2.238 32.300 30.300 -0.397 0.000 1.250 406 R HN 0.925 nan 8.270 nan 0.000 0.465 407 G N 0.563 109.259 108.800 -0.174 0.000 2.325 407 G HA2 0.401 4.361 3.960 0.001 0.000 0.297 407 G HA3 0.401 4.361 3.960 0.001 0.000 0.297 407 G C -1.964 172.960 174.900 0.039 0.000 1.448 407 G CA -1.020 44.081 45.100 0.002 0.000 0.838 407 G HN 0.604 nan 8.290 nan 0.000 0.579 408 R N -0.088 120.518 120.500 0.178 0.000 2.522 408 R HA 0.573 4.913 4.340 0.001 0.000 0.283 408 R C 0.813 177.198 176.300 0.142 0.000 1.074 408 R CA 0.752 56.920 56.100 0.114 0.000 0.925 408 R CB 1.466 31.795 30.300 0.049 0.000 1.205 408 R HN 2.413 nan 8.270 nan 0.000 0.436 409 G N 1.444 110.314 108.800 0.116 0.000 2.582 409 G HA2 -0.430 3.531 3.960 0.001 0.000 0.288 409 G HA3 -0.430 3.531 3.960 0.001 0.000 0.288 409 G C 0.705 175.650 174.900 0.076 0.000 1.247 409 G CA 0.612 45.774 45.100 0.103 0.000 0.972 409 G HN 0.765 nan 8.290 nan 0.000 0.557 410 T N -2.286 112.301 114.554 0.054 0.000 3.148 410 T HA 0.315 4.665 4.350 0.001 0.000 0.253 410 T C 1.201 175.892 174.700 -0.015 0.000 1.134 410 T CA 1.076 63.150 62.100 -0.044 0.000 1.051 410 T CB -0.029 68.749 68.868 -0.150 0.000 0.959 410 T HN 0.646 nan 8.240 nan 0.000 0.525 411 F N 2.738 122.667 119.950 -0.035 0.000 2.678 411 F HA 0.368 4.895 4.527 0.001 0.000 0.358 411 F C 0.001 175.849 175.800 0.080 0.000 1.256 411 F CA -0.910 57.100 58.000 0.017 0.000 1.278 411 F CB -0.794 38.228 39.000 0.037 0.000 1.681 411 F HN 0.251 nan 8.300 nan 0.000 0.661 412 C N 1.058 120.418 119.300 0.101 0.000 2.630 412 C HA 0.897 5.357 4.460 0.001 0.000 0.346 412 C C -0.131 174.995 174.990 0.227 0.000 1.245 412 C CA -0.457 58.633 59.018 0.121 0.000 1.804 412 C CB 1.500 29.187 27.740 -0.089 0.000 2.279 412 C HN 0.731 nan 8.230 nan 0.000 0.498 413 S N 0.128 115.964 115.700 0.227 0.000 2.627 413 S HA 0.839 5.310 4.470 0.001 0.000 0.268 413 S C -1.214 173.526 174.600 0.234 0.000 1.130 413 S CA -0.743 57.561 58.200 0.173 0.000 0.819 413 S CB 1.018 64.240 63.200 0.037 0.000 1.100 413 S HN 1.369 nan 8.310 nan 0.000 0.465 414 F N -1.041 118.937 119.950 0.046 0.000 2.686 414 F HA 0.862 5.389 4.527 0.001 0.000 0.311 414 F C -1.622 174.181 175.800 0.005 0.000 1.128 414 F CA -0.955 57.051 58.000 0.010 0.000 0.946 414 F CB 0.421 39.458 39.000 0.061 0.000 1.336 414 F HN 0.463 nan 8.300 nan 0.000 0.457 415 D N 0.728 121.246 120.400 0.197 0.000 2.229 415 D HA 0.542 5.183 4.640 0.001 0.000 0.249 415 D C -0.161 176.293 176.300 0.256 0.000 1.027 415 D CA -0.092 53.975 54.000 0.112 0.000 0.923 415 D CB 1.986 42.837 40.800 0.085 0.000 1.174 415 D HN 0.836 nan 8.370 nan 0.000 0.443 416 T N -2.739 111.907 114.554 0.154 0.000 2.940 416 T HA 0.505 4.856 4.350 0.001 0.000 0.288 416 T C -2.118 172.670 174.700 0.146 0.000 1.045 416 T CA -1.848 60.369 62.100 0.195 0.000 1.018 416 T CB 1.843 70.798 68.868 0.146 0.000 1.151 416 T HN -0.067 nan 8.240 nan 0.000 0.529 417 P HA 0.110 nan 4.420 nan 0.000 0.218 417 P C -0.242 177.121 177.300 0.105 0.000 1.149 417 P CA 1.162 64.347 63.100 0.141 0.000 0.817 417 P CB -0.110 31.697 31.700 0.177 0.000 0.785 418 D N -3.931 116.527 120.400 0.098 0.000 2.671 418 D HA 0.049 4.689 4.640 0.001 0.000 0.273 418 D C 0.567 176.897 176.300 0.050 0.000 1.264 418 D CA -0.823 53.218 54.000 0.068 0.000 0.788 418 D CB 0.053 40.895 40.800 0.071 0.000 1.324 418 D HN -0.170 nan 8.370 nan 0.000 0.424 419 E N -0.208 120.010 120.200 0.030 0.000 2.160 419 E HA -0.240 4.111 4.350 0.001 0.000 0.195 419 E C 1.366 177.976 176.600 0.017 0.000 0.991 419 E CA 1.615 58.021 56.400 0.010 0.000 0.810 419 E CB 0.075 29.777 29.700 0.003 0.000 0.742 419 E HN 0.358 nan 8.360 nan 0.000 0.466 420 S N -0.200 115.522 115.700 0.038 0.000 2.371 420 S HA -0.077 4.394 4.470 0.001 0.000 0.224 420 S C 1.928 176.575 174.600 0.078 0.000 1.029 420 S CA 0.849 59.078 58.200 0.048 0.000 0.978 420 S CB -0.179 63.053 63.200 0.053 0.000 0.833 420 S HN 0.328 nan 8.310 nan 0.000 0.466 421 I N 1.289 121.924 120.570 0.109 0.000 2.315 421 I HA -0.094 4.076 4.170 0.001 0.000 0.248 421 I C 2.928 179.065 176.117 0.034 0.000 1.117 421 I CA 0.816 62.206 61.300 0.149 0.000 1.404 421 I CB -0.341 37.769 38.000 0.185 0.000 1.071 421 I HN 0.251 nan 8.210 nan 0.000 0.419 422 R N 1.453 121.961 120.500 0.013 0.000 2.080 422 R HA -0.182 4.158 4.340 0.001 0.000 0.236 422 R C 1.879 178.146 176.300 -0.056 0.000 1.137 422 R CA 1.888 57.965 56.100 -0.040 0.000 0.943 422 R CB -0.634 29.630 30.300 -0.059 0.000 0.846 422 R HN 0.356 nan 8.270 nan 0.000 0.431 423 N N 0.553 119.232 118.700 -0.036 0.000 2.188 423 N HA -0.141 4.599 4.740 0.001 0.000 0.184 423 N C 1.741 177.241 175.510 -0.017 0.000 1.018 423 N CA 1.095 54.119 53.050 -0.045 0.000 0.858 423 N CB -0.322 38.145 38.487 -0.032 0.000 0.989 423 N HN 0.096 nan 8.380 nan 0.000 0.426 424 K N 1.032 121.453 120.400 0.035 0.000 2.057 424 K HA 0.092 4.412 4.320 0.001 0.000 0.206 424 K C 2.266 178.908 176.600 0.069 0.000 1.050 424 K CA 0.448 56.792 56.287 0.094 0.000 0.935 424 K CB -0.663 31.975 32.500 0.230 0.000 0.715 424 K HN 0.228 nan 8.250 nan 0.000 0.439 425 L N 0.064 121.272 121.223 -0.027 0.000 2.093 425 L HA -0.019 4.322 4.340 0.001 0.000 0.208 425 L C 2.543 179.440 176.870 0.046 0.000 1.085 425 L CA 1.464 56.261 54.840 -0.072 0.000 0.755 425 L CB -0.378 41.612 42.059 -0.116 0.000 0.904 425 L HN 0.245 nan 8.230 nan 0.000 0.435 426 I N -1.033 119.529 120.570 -0.014 0.000 2.226 426 I HA -0.312 3.858 4.170 0.001 0.000 0.245 426 I C 2.806 178.901 176.117 -0.037 0.000 1.100 426 I CA 1.461 62.725 61.300 -0.059 0.000 1.374 426 I CB -0.224 37.684 38.000 -0.153 0.000 1.057 426 I HN 0.240 nan 8.210 nan 0.000 0.413 427 S N 0.909 116.591 115.700 -0.030 0.000 2.387 427 S HA -0.103 4.367 4.470 0.001 0.000 0.226 427 S C 2.049 176.652 174.600 0.006 0.000 1.026 427 S CA 0.862 59.048 58.200 -0.023 0.000 0.972 427 S CB -0.042 63.147 63.200 -0.020 0.000 0.814 427 S HN 0.216 nan 8.310 nan 0.000 0.477 428 I N 2.328 122.917 120.570 0.031 0.000 2.202 428 I HA -0.060 4.110 4.170 0.001 0.000 0.242 428 I C 2.941 179.087 176.117 0.049 0.000 1.091 428 I CA 1.347 62.670 61.300 0.038 0.000 1.368 428 I CB -2.036 35.993 38.000 0.048 0.000 1.058 428 I HN 0.375 nan 8.210 nan 0.000 0.410 429 A N 0.828 123.702 122.820 0.091 0.000 1.908 429 A HA -0.249 4.071 4.320 0.001 0.000 0.218 429 A C 2.569 180.211 177.584 0.097 0.000 1.181 429 A CA 1.821 53.948 52.037 0.150 0.000 0.627 429 A CB -0.738 18.408 19.000 0.243 0.000 0.818 429 A HN 0.335 nan 8.150 nan 0.000 0.445 430 R N -0.378 120.152 120.500 0.050 0.000 2.091 430 R HA -0.164 4.176 4.340 0.001 0.000 0.238 430 R C 1.541 177.836 176.300 -0.008 0.000 1.136 430 R CA 1.760 57.873 56.100 0.020 0.000 0.959 430 R CB -0.343 29.957 30.300 0.001 0.000 0.856 430 R HN 0.520 nan 8.270 nan 0.000 0.437 431 N N 0.607 119.302 118.700 -0.009 0.000 2.381 431 N HA -0.101 4.639 4.740 0.001 0.000 0.182 431 N C 0.949 176.456 175.510 -0.005 0.000 1.025 431 N CA 0.909 53.946 53.050 -0.022 0.000 0.888 431 N CB 0.059 38.535 38.487 -0.018 0.000 0.965 431 N HN 0.133 nan 8.380 nan 0.000 0.438 432 K N -0.343 120.071 120.400 0.023 0.000 2.404 432 K HA 0.188 4.509 4.320 0.001 0.000 0.194 432 K C 0.709 177.347 176.600 0.063 0.000 1.023 432 K CA 0.170 56.481 56.287 0.039 0.000 1.094 432 K CB 0.499 33.030 32.500 0.052 0.000 0.841 432 K HN 0.242 nan 8.250 nan 0.000 0.523 433 G N 0.631 109.467 108.800 0.060 0.000 2.138 433 G HA2 -0.185 3.775 3.960 0.001 0.000 0.193 433 G HA3 -0.185 3.775 3.960 0.001 0.000 0.193 433 G C -0.267 174.714 174.900 0.135 0.000 0.998 433 G CA -0.186 44.964 45.100 0.084 0.000 0.668 433 G HN 0.057 nan 8.290 nan 0.000 0.516 434 V N 1.704 121.700 119.914 0.137 0.000 2.482 434 V HA 0.533 4.653 4.120 0.001 0.000 0.295 434 V C 0.496 176.652 176.094 0.103 0.000 1.026 434 V CA -0.718 61.682 62.300 0.167 0.000 0.856 434 V CB 1.729 33.731 31.823 0.298 0.000 1.001 434 V HN 0.322 nan 8.190 nan 0.000 0.424 435 M N 6.043 125.691 119.600 0.080 0.000 2.156 435 M HA 0.440 4.921 4.480 0.001 0.000 0.345 435 M C -0.798 175.458 176.300 -0.074 0.000 1.398 435 M CA 0.238 55.572 55.300 0.056 0.000 1.148 435 M CB 0.398 33.086 32.600 0.146 0.000 1.663 435 M HN 0.500 nan 8.290 nan 0.000 0.464 436 L N 1.919 123.025 121.223 -0.195 0.000 2.313 436 L HA 0.873 5.213 4.340 0.001 0.000 0.268 436 L C 0.593 177.088 176.870 -0.625 0.000 1.010 436 L CA -0.901 53.675 54.840 -0.441 0.000 0.814 436 L CB 1.922 43.687 42.059 -0.490 0.000 1.304 436 L HN 0.640 nan 8.230 nan 0.000 0.441 437 G N -0.808 107.484 108.800 -0.846 0.000 2.473 437 G HA2 0.653 4.613 3.960 0.001 0.000 0.321 437 G HA3 0.653 4.613 3.960 0.001 0.000 0.321 437 G C -0.897 173.594 174.900 -0.682 0.000 1.200 437 G CA -0.555 43.847 45.100 -1.163 0.000 0.963 437 G HN 0.736 nan 8.290 nan 0.000 0.483 438 G N -1.601 106.888 108.800 -0.517 0.000 2.432 438 G HA2 0.643 4.604 3.960 0.001 0.000 0.331 438 G HA3 0.643 4.604 3.960 0.001 0.000 0.331 438 G C -0.339 174.423 174.900 -0.230 0.000 1.170 438 G CA -0.122 44.777 45.100 -0.334 0.000 0.943 438 G HN 1.540 nan 8.290 nan 0.000 0.483 439 C N -0.805 118.381 119.300 -0.191 0.000 3.288 439 C HA 0.991 5.452 4.460 0.001 0.000 0.318 439 C C 1.045 175.976 174.990 -0.098 0.000 1.356 439 C CA 0.124 59.068 59.018 -0.124 0.000 1.359 439 C CB 1.118 28.788 27.740 -0.116 0.000 1.688 439 C HN 2.534 nan 8.230 nan 0.000 0.467 440 G N 2.130 110.893 108.800 -0.062 0.000 2.575 440 G HA2 -0.207 3.753 3.960 0.001 0.000 0.267 440 G HA3 -0.207 3.753 3.960 0.001 0.000 0.267 440 G C -0.160 174.712 174.900 -0.048 0.000 1.264 440 G CA 1.081 46.156 45.100 -0.041 0.000 0.935 440 G HN 1.041 nan 8.290 nan 0.000 0.568 441 D N 0.461 120.842 120.400 -0.032 0.000 2.216 441 D HA 0.171 4.811 4.640 0.001 0.000 0.208 441 D C 1.725 178.005 176.300 -0.034 0.000 0.960 441 D CA 1.457 55.440 54.000 -0.028 0.000 0.861 441 D CB 0.030 40.825 40.800 -0.009 0.000 0.985 441 D HN 0.749 nan 8.370 nan 0.000 0.493 442 K N -0.527 119.851 120.400 -0.038 0.000 2.684 442 K HA 0.336 4.656 4.320 0.001 0.000 0.189 442 K C -0.598 175.956 176.600 -0.078 0.000 1.154 442 K CA -0.361 55.903 56.287 -0.038 0.000 1.109 442 K CB 0.799 33.303 32.500 0.005 0.000 0.826 442 K HN -0.167 nan 8.250 nan 0.000 0.501 443 S N 1.502 117.126 115.700 -0.127 0.000 2.565 443 S HA 0.520 4.991 4.470 0.001 0.000 0.290 443 S C -0.063 174.320 174.600 -0.362 0.000 1.150 443 S CA -0.705 57.364 58.200 -0.219 0.000 1.058 443 S CB 1.245 64.351 63.200 -0.156 0.000 1.032 443 S HN 0.216 nan 8.310 nan 0.000 0.510 444 I N 3.137 123.322 120.570 -0.640 0.000 2.437 444 I HA 0.513 4.684 4.170 0.001 0.000 0.298 444 I C 0.394 176.073 176.117 -0.731 0.000 0.984 444 I CA -0.671 60.160 61.300 -0.781 0.000 1.214 444 I CB 1.204 38.559 38.000 -1.075 0.000 1.365 444 I HN 0.588 nan 8.210 nan 0.000 0.469 445 R N 4.604 124.703 120.500 -0.670 0.000 2.888 445 R HA 0.642 4.983 4.340 0.001 0.000 0.266 445 R C -2.100 173.766 176.300 -0.724 0.000 1.020 445 R CA -0.611 55.193 56.100 -0.493 0.000 0.963 445 R CB 1.809 31.912 30.300 -0.329 0.000 1.197 445 R HN 0.284 nan 8.270 nan 0.000 0.481 446 F N 0.697 120.424 119.950 -0.371 0.000 2.493 446 F HA 0.531 5.058 4.527 0.001 0.000 0.329 446 F C 0.257 175.796 175.800 -0.434 0.000 1.126 446 F CA -0.907 56.849 58.000 -0.407 0.000 0.937 446 F CB 2.037 40.771 39.000 -0.444 0.000 1.146 446 F HN 0.296 nan 8.300 nan 0.000 0.442 447 R N 2.747 123.109 120.500 -0.230 0.000 2.653 447 R HA 0.301 4.641 4.340 0.001 0.000 0.269 447 R C -3.060 173.077 176.300 -0.271 0.000 1.603 447 R CA -1.801 54.129 56.100 -0.283 0.000 1.671 447 R CB 0.732 30.863 30.300 -0.281 0.000 1.300 447 R HN 0.270 nan 8.270 nan 0.000 0.668 448 P HA 0.049 nan 4.420 nan 0.000 0.275 448 P C 0.500 177.642 177.300 -0.263 0.000 1.228 448 P CA -0.016 62.824 63.100 -0.434 0.000 0.786 448 P CB 0.630 31.698 31.700 -1.054 0.000 0.927 449 T N -0.466 113.974 114.554 -0.189 0.000 2.734 449 T HA 0.083 4.433 4.350 0.001 0.000 0.314 449 T C 1.337 175.999 174.700 -0.062 0.000 1.057 449 T CA -0.303 61.711 62.100 -0.144 0.000 1.047 449 T CB -0.155 68.613 68.868 -0.166 0.000 0.991 449 T HN 0.206 nan 8.240 nan 0.000 0.540 450 L N 1.261 122.449 121.223 -0.058 0.000 2.551 450 L HA 0.062 4.402 4.340 0.001 0.000 0.228 450 L C 2.193 179.089 176.870 0.043 0.000 1.153 450 L CA 0.232 55.062 54.840 -0.017 0.000 0.851 450 L CB -0.482 41.540 42.059 -0.062 0.000 0.959 450 L HN 0.764 nan 8.230 nan 0.000 0.451 451 V N -4.508 115.439 119.914 0.055 0.000 3.514 451 V HA 0.090 4.210 4.120 0.001 0.000 0.301 451 V C 0.581 176.749 176.094 0.123 0.000 1.346 451 V CA -0.492 61.863 62.300 0.092 0.000 1.156 451 V CB -1.007 30.875 31.823 0.099 0.000 1.029 451 V HN 0.134 nan 8.190 nan 0.000 0.428 452 F N 3.688 123.605 119.950 -0.056 0.000 2.506 452 F HA 0.574 5.102 4.527 0.001 0.000 0.371 452 F C 0.661 176.484 175.800 0.038 0.000 1.078 452 F CA -0.461 57.516 58.000 -0.038 0.000 1.195 452 F CB 0.302 39.236 39.000 -0.110 0.000 1.099 452 F HN 0.089 nan 8.300 nan 0.000 0.548 453 R N 4.021 124.308 120.500 -0.355 0.000 2.875 453 R HA 0.199 4.539 4.340 0.001 0.000 0.251 453 R C 0.895 176.690 176.300 -0.841 0.000 1.123 453 R CA -0.224 55.554 56.100 -0.536 0.000 1.064 453 R CB 0.288 30.287 30.300 -0.501 0.000 1.205 453 R HN 0.706 nan 8.270 nan 0.000 0.503 454 D N 0.090 120.186 120.400 -0.507 0.000 2.182 454 D HA -0.224 4.417 4.640 0.001 0.000 0.201 454 D C 1.448 177.591 176.300 -0.263 0.000 0.986 454 D CA 1.737 55.507 54.000 -0.383 0.000 0.847 454 D CB -0.510 40.228 40.800 -0.103 0.000 0.942 454 D HN 0.722 nan 8.370 nan 0.000 0.467 455 H N -0.534 118.413 119.070 -0.205 0.000 2.462 455 H HA 0.004 4.560 4.556 0.001 0.000 0.292 455 H C 1.349 176.588 175.328 -0.148 0.000 1.049 455 H CA 1.282 57.260 56.048 -0.116 0.000 1.334 455 H CB -0.908 28.765 29.762 -0.148 0.000 1.404 455 H HN 0.340 nan 8.280 nan 0.000 0.544 456 H N 1.248 120.024 119.070 -0.490 0.000 2.389 456 H HA 0.082 4.638 4.556 0.001 0.000 0.299 456 H C 2.570 177.825 175.328 -0.123 0.000 1.081 456 H CA 1.208 57.084 56.048 -0.287 0.000 1.345 456 H CB 0.164 29.631 29.762 -0.491 0.000 1.393 456 H HN 0.521 nan 8.280 nan 0.000 0.520 457 A N 0.887 123.538 122.820 -0.282 0.000 1.908 457 A HA -0.233 4.087 4.320 0.001 0.000 0.218 457 A C 1.806 179.440 177.584 0.083 0.000 1.181 457 A CA 1.712 53.760 52.037 0.019 0.000 0.627 457 A CB -0.498 18.402 19.000 -0.167 0.000 0.818 457 A HN 0.475 nan 8.150 nan 0.000 0.445 458 H N -0.974 118.150 119.070 0.090 0.000 2.423 458 H HA -0.007 4.550 4.556 0.001 0.000 0.297 458 H C 2.119 177.520 175.328 0.122 0.000 1.075 458 H CA 1.405 57.512 56.048 0.098 0.000 1.342 458 H CB -0.332 29.470 29.762 0.066 0.000 1.395 458 H HN 0.431 nan 8.280 nan 0.000 0.530 459 L N 0.107 121.495 121.223 0.275 0.000 1.989 459 L HA -0.227 4.113 4.340 0.001 0.000 0.211 459 L C 2.528 179.551 176.870 0.255 0.000 1.071 459 L CA 1.434 56.429 54.840 0.259 0.000 0.749 459 L CB -0.394 41.852 42.059 0.310 0.000 0.890 459 L HN 0.133 nan 8.230 nan 0.000 0.431 460 F N -0.163 119.909 119.950 0.203 0.000 2.102 460 F HA -0.217 4.310 4.527 0.001 0.000 0.298 460 F C 2.004 177.932 175.800 0.212 0.000 1.105 460 F CA 1.623 59.749 58.000 0.209 0.000 1.239 460 F CB -0.369 38.769 39.000 0.231 0.000 0.991 460 F HN -0.072 nan 8.300 nan 0.000 0.474 461 L N 0.447 121.545 121.223 -0.208 0.000 2.131 461 L HA -0.224 4.116 4.340 0.001 0.000 0.210 461 L C 2.229 179.021 176.870 -0.129 0.000 1.092 461 L CA 1.109 55.786 54.840 -0.273 0.000 0.759 461 L CB -0.866 41.212 42.059 0.032 0.000 0.903 461 L HN 0.203 nan 8.230 nan 0.000 0.435 462 N N 0.305 118.996 118.700 -0.015 0.000 2.106 462 N HA -0.100 4.640 4.740 0.001 0.000 0.188 462 N C 1.922 177.419 175.510 -0.021 0.000 1.029 462 N CA 1.279 54.337 53.050 0.014 0.000 0.848 462 N CB -0.185 38.337 38.487 0.059 0.000 1.007 462 N HN 0.274 nan 8.380 nan 0.000 0.423 463 I N 0.080 120.637 120.570 -0.022 0.000 2.142 463 I HA -0.270 3.900 4.170 0.001 0.000 0.240 463 I C 1.999 178.087 176.117 -0.048 0.000 1.078 463 I CA 1.012 62.309 61.300 -0.005 0.000 1.343 463 I CB -0.247 37.793 38.000 0.067 0.000 1.046 463 I HN -0.035 nan 8.210 nan 0.000 0.405 464 F N 0.862 120.593 119.950 -0.365 0.000 2.171 464 F HA -0.254 4.273 4.527 0.001 0.000 0.300 464 F C 2.868 178.510 175.800 -0.263 0.000 1.090 464 F CA 1.639 59.419 58.000 -0.367 0.000 1.293 464 F CB -0.481 38.127 39.000 -0.653 0.000 1.013 464 F HN -0.027 nan 8.300 nan 0.000 0.486 465 S N -0.142 115.469 115.700 -0.148 0.000 2.359 465 S HA -0.217 4.254 4.470 0.001 0.000 0.224 465 S C 1.842 176.350 174.600 -0.154 0.000 1.035 465 S CA 1.907 60.036 58.200 -0.117 0.000 1.018 465 S CB -0.453 62.748 63.200 0.002 0.000 0.876 465 S HN 0.402 nan 8.310 nan 0.000 0.448 466 D N 0.960 121.290 120.400 -0.117 0.000 2.144 466 D HA -0.015 4.625 4.640 0.001 0.000 0.200 466 D C 1.878 178.083 176.300 -0.157 0.000 0.978 466 D CA 0.908 54.853 54.000 -0.091 0.000 0.833 466 D CB -0.386 40.385 40.800 -0.048 0.000 0.961 466 D HN 0.447 nan 8.370 nan 0.000 0.470 467 I N 0.542 120.959 120.570 -0.255 0.000 2.179 467 I HA -0.237 3.933 4.170 0.001 0.000 0.242 467 I C 2.336 178.217 176.117 -0.394 0.000 1.088 467 I CA 0.778 61.893 61.300 -0.308 0.000 1.357 467 I CB -0.109 37.642 38.000 -0.415 0.000 1.051 467 I HN -0.012 nan 8.210 nan 0.000 0.409 468 L N 0.280 121.119 121.223 -0.640 0.000 2.141 468 L HA -0.164 4.176 4.340 0.001 0.000 0.209 468 L C 2.793 179.406 176.870 -0.428 0.000 1.094 468 L CA 1.065 55.445 54.840 -0.767 0.000 0.763 468 L CB -0.741 40.520 42.059 -1.331 0.000 0.908 468 L HN 0.245 nan 8.230 nan 0.000 0.437 469 A N -0.445 122.246 122.820 -0.214 0.000 1.972 469 A HA -0.192 4.129 4.320 0.001 0.000 0.219 469 A C 1.724 179.355 177.584 0.078 0.000 1.169 469 A CA 1.773 53.858 52.037 0.079 0.000 0.635 469 A CB -0.243 18.813 19.000 0.093 0.000 0.810 469 A HN 0.358 nan 8.150 nan 0.000 0.446 470 D N -2.316 118.090 120.400 0.009 0.000 2.369 470 D HA 0.196 4.837 4.640 0.001 0.000 0.211 470 D C 0.264 176.573 176.300 0.016 0.000 1.077 470 D CA -0.259 53.750 54.000 0.015 0.000 0.842 470 D CB 0.045 40.837 40.800 -0.013 0.000 0.947 470 D HN 0.366 nan 8.370 nan 0.000 0.509 471 F N 0.000 119.848 119.950 -0.170 0.000 2.286 471 F HA 0.000 4.527 4.527 0.001 0.000 0.279 471 F CA 0.000 57.844 58.000 -0.260 0.000 1.383 471 F CB 0.000 38.627 39.000 -0.621 0.000 1.145 471 F HN 0.000 nan 8.300 nan 0.000 0.574