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 3lns_1_B DATA FIRST_RESID 2 DATA SEQUENCE NYLSPAKIDS LFSAQKAYFA TRATADVGFR KQSLERLKEA VINNKEALYS DATA SEQUENCE ALAEDLGKPK DVVDLAEIGA VLHEIDFALA HLDEWVAPVS VPSPDIIAPS DATA SEQUENCE ECYVVQEPYG VTYIIGPFNY PVNLTLTPLI GAIIGGNTCI IKPSETTPET DATA SEQUENCE SAVIEKIIAE AFAPEYVAVI QGGRDENSHL LSLPFDFIFF TGSPNVGKVV DATA SEQUENCE MQAAAKHLTP VVLELGGKCP LIVLPDADLD QTVNQLMFGK FINSGQTXIA DATA SEQUENCE PDYLYVHYSV KDALLERLVE RVKTELPEIN STGKLVTERQ VQRLVSLLEA DATA SEQUENCE TQGQVLVGSQ ADVSKRALSA TVVDGVEWND PLMSEELFGP ILPVLEFDSV DATA SEQUENCE RTAIDQVNKH HPKPLAVYVF GKDMDVAKGI INQIQSGDAQ VNGVMLHAFS DATA SEQUENCE PYLPFGGIGA SGMGEYHGHF SYLTFTHKKS VRIVP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.543 175.510 0.055 0.000 1.280 2 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 2 N CB 0.000 38.390 38.487 -0.162 0.000 1.341 3 Y N 1.319 121.638 120.300 0.033 0.000 2.578 3 Y HA 0.146 4.705 4.550 0.015 0.000 0.339 3 Y C 0.669 176.589 175.900 0.034 0.000 1.231 3 Y CA -0.847 57.277 58.100 0.040 0.000 1.461 3 Y CB 0.379 38.864 38.460 0.042 0.000 1.323 3 Y HN 0.269 nan 8.280 nan 0.000 0.590 4 L N 2.796 124.148 121.223 0.215 0.000 2.506 4 L HA -0.079 4.270 4.340 0.015 0.000 0.281 4 L C 0.541 177.466 176.870 0.091 0.000 1.228 4 L CA 0.228 55.142 54.840 0.124 0.000 0.850 4 L CB 0.239 42.360 42.059 0.103 0.000 1.110 4 L HN 0.660 nan 8.230 nan 0.000 0.496 5 S N 3.034 118.764 115.700 0.051 0.000 2.603 5 S HA 0.367 4.846 4.470 0.015 0.000 0.268 5 S C -1.811 172.763 174.600 -0.044 0.000 1.317 5 S CA -1.082 57.121 58.200 0.005 0.000 1.012 5 S CB 0.641 63.842 63.200 0.002 0.000 0.926 5 S HN 0.505 nan 8.310 nan 0.000 0.539 6 P HA -0.173 nan 4.420 nan 0.000 0.216 6 P C 1.658 178.892 177.300 -0.110 0.000 1.157 6 P CA 2.187 65.085 63.100 -0.337 0.000 0.880 6 P CB -0.290 31.130 31.700 -0.467 0.000 0.791 7 A N -0.318 122.469 122.820 -0.053 0.000 1.883 7 A HA -0.241 4.089 4.320 0.015 0.000 0.217 7 A C 2.179 179.785 177.584 0.036 0.000 1.186 7 A CA 1.803 53.842 52.037 0.004 0.000 0.624 7 A CB -1.059 17.944 19.000 0.004 0.000 0.822 7 A HN 0.048 nan 8.150 nan 0.000 0.444 8 K N -0.343 120.078 120.400 0.035 0.000 2.057 8 K HA -0.062 4.267 4.320 0.015 0.000 0.207 8 K C 1.879 178.527 176.600 0.081 0.000 1.049 8 K CA 1.274 57.595 56.287 0.056 0.000 0.931 8 K CB -0.580 31.953 32.500 0.055 0.000 0.714 8 K HN 0.624 nan 8.250 nan 0.000 0.440 9 I N 1.516 122.141 120.570 0.092 0.000 2.076 9 I HA -0.323 3.856 4.170 0.015 0.000 0.237 9 I C 1.866 178.073 176.117 0.150 0.000 1.059 9 I CA 1.462 62.844 61.300 0.136 0.000 1.317 9 I CB -0.397 37.718 38.000 0.192 0.000 1.037 9 I HN 0.102 nan 8.210 nan 0.000 0.398 10 D N 0.327 120.824 120.400 0.160 0.000 2.133 10 D HA -0.240 4.409 4.640 0.015 0.000 0.192 10 D C 2.284 178.664 176.300 0.134 0.000 1.001 10 D CA 1.936 56.008 54.000 0.120 0.000 0.844 10 D CB -0.442 40.419 40.800 0.102 0.000 0.944 10 D HN 0.273 nan 8.370 nan 0.000 0.447 11 S N -0.390 115.373 115.700 0.105 0.000 2.368 11 S HA -0.147 4.332 4.470 0.015 0.000 0.225 11 S C 1.875 176.535 174.600 0.100 0.000 1.030 11 S CA 0.568 58.822 58.200 0.090 0.000 0.999 11 S CB -0.269 62.972 63.200 0.068 0.000 0.844 11 S HN 0.119 nan 8.310 nan 0.000 0.459 12 L N 0.623 121.915 121.223 0.113 0.000 2.056 12 L HA 0.140 4.489 4.340 0.015 0.000 0.207 12 L C 2.009 178.950 176.870 0.118 0.000 1.078 12 L CA 1.732 56.638 54.840 0.110 0.000 0.749 12 L CB -1.316 40.815 42.059 0.120 0.000 0.901 12 L HN 0.469 nan 8.230 nan 0.000 0.433 13 F N -0.234 119.697 119.950 -0.032 0.000 2.069 13 F HA -0.287 4.249 4.527 0.015 0.000 0.298 13 F C 2.617 178.375 175.800 -0.070 0.000 1.113 13 F CA 2.010 59.943 58.000 -0.111 0.000 1.214 13 F CB -0.541 38.326 39.000 -0.222 0.000 0.978 13 F HN 0.071 nan 8.300 nan 0.000 0.474 14 S N 0.412 116.176 115.700 0.107 0.000 2.359 14 S HA -0.298 4.181 4.470 0.015 0.000 0.223 14 S C 2.291 176.886 174.600 -0.008 0.000 1.039 14 S CA 1.388 59.607 58.200 0.033 0.000 1.042 14 S CB -1.107 62.142 63.200 0.080 0.000 0.915 14 S HN 0.561 nan 8.310 nan 0.000 0.439 15 A N 1.169 124.004 122.820 0.025 0.000 1.948 15 A HA -0.214 4.115 4.320 0.015 0.000 0.220 15 A C 2.135 179.757 177.584 0.064 0.000 1.177 15 A CA 1.560 53.625 52.037 0.047 0.000 0.636 15 A CB -0.578 18.451 19.000 0.048 0.000 0.815 15 A HN 0.577 nan 8.150 nan 0.000 0.449 16 Q N -0.723 119.072 119.800 -0.007 0.000 2.083 16 Q HA -0.127 4.222 4.340 0.015 0.000 0.198 16 Q C 1.965 177.981 176.000 0.027 0.000 0.969 16 Q CA 1.081 56.901 55.803 0.030 0.000 0.838 16 Q CB -0.185 28.511 28.738 -0.069 0.000 0.900 16 Q HN 0.485 nan 8.270 nan 0.000 0.436 17 K N 0.938 121.243 120.400 -0.158 0.000 1.991 17 K HA -0.137 4.192 4.320 0.015 0.000 0.212 17 K C 2.112 178.755 176.600 0.070 0.000 1.049 17 K CA 1.343 57.578 56.287 -0.086 0.000 0.932 17 K CB -0.627 31.767 32.500 -0.178 0.000 0.717 17 K HN 0.161 nan 8.250 nan 0.000 0.441 18 A N 0.754 123.607 122.820 0.055 0.000 1.873 18 A HA -0.246 4.083 4.320 0.015 0.000 0.218 18 A C 2.246 179.897 177.584 0.113 0.000 1.193 18 A CA 1.878 53.960 52.037 0.075 0.000 0.629 18 A CB -1.126 17.919 19.000 0.074 0.000 0.826 18 A HN 0.452 nan 8.150 nan 0.000 0.447 19 Y N -1.306 119.018 120.300 0.040 0.000 2.128 19 Y HA -0.268 4.291 4.550 0.015 0.000 0.284 19 Y C 2.137 178.069 175.900 0.055 0.000 1.154 19 Y CA 2.253 60.382 58.100 0.049 0.000 1.149 19 Y CB -0.379 38.138 38.460 0.095 0.000 0.976 19 Y HN 0.364 nan 8.280 nan 0.000 0.505 20 F N 0.763 120.686 119.950 -0.046 0.000 2.095 20 F HA -0.237 4.299 4.527 0.015 0.000 0.298 20 F C 2.309 178.018 175.800 -0.151 0.000 1.104 20 F CA 1.592 59.517 58.000 -0.124 0.000 1.232 20 F CB -0.933 38.053 39.000 -0.023 0.000 0.987 20 F HN 0.065 nan 8.300 nan 0.000 0.475 21 A N -0.893 121.818 122.820 -0.182 0.000 2.131 21 A HA -0.167 4.162 4.320 0.015 0.000 0.220 21 A C 2.109 179.523 177.584 -0.283 0.000 1.158 21 A CA 1.972 53.863 52.037 -0.244 0.000 0.665 21 A CB -1.411 17.550 19.000 -0.065 0.000 0.795 21 A HN 0.457 nan 8.150 nan 0.000 0.460 22 T N -0.990 113.384 114.554 -0.300 0.000 2.962 22 T HA -0.063 4.296 4.350 0.015 0.000 0.270 22 T C 0.858 175.342 174.700 -0.360 0.000 1.088 22 T CA 1.052 62.977 62.100 -0.292 0.000 1.127 22 T CB -0.252 68.429 68.868 -0.312 0.000 0.883 22 T HN 0.669 nan 8.240 nan 0.000 0.493 23 R N -1.245 118.955 120.500 -0.500 0.000 3.908 23 R HA -0.207 4.142 4.340 0.015 0.000 0.381 23 R C 1.467 177.477 176.300 -0.483 0.000 1.135 23 R CA 0.349 56.164 56.100 -0.476 0.000 0.990 23 R CB -2.015 28.093 30.300 -0.320 0.000 1.557 23 R HN 0.432 nan 8.270 nan 0.000 0.535 24 A N 0.558 122.989 122.820 -0.648 0.000 1.940 24 A HA -0.180 4.149 4.320 0.015 0.000 0.219 24 A C 2.056 179.002 177.584 -1.062 0.000 1.176 24 A CA 2.026 53.588 52.037 -0.792 0.000 0.631 24 A CB -0.456 17.901 19.000 -1.072 0.000 0.814 24 A HN 0.567 nan 8.150 nan 0.000 0.446 25 T N -3.449 110.597 114.554 -0.846 0.000 3.169 25 T HA 0.519 4.878 4.350 0.015 0.000 0.250 25 T C 1.480 176.073 174.700 -0.178 0.000 1.111 25 T CA 0.865 62.588 62.100 -0.629 0.000 1.010 25 T CB 0.139 68.996 68.868 -0.019 0.000 0.984 25 T HN 0.446 nan 8.240 nan 0.000 0.537 26 A N 2.486 125.177 122.820 -0.215 0.000 1.854 26 A HA 0.107 4.436 4.320 0.015 0.000 0.214 26 A C 1.126 178.722 177.584 0.019 0.000 1.192 26 A CA 1.033 53.030 52.037 -0.067 0.000 0.611 26 A CB -0.850 18.081 19.000 -0.113 0.000 0.832 26 A HN 0.789 nan 8.150 nan 0.000 0.442 27 D N -1.618 118.785 120.400 0.005 0.000 2.341 27 D HA 0.251 4.900 4.640 0.015 0.000 0.245 27 D C 0.840 177.215 176.300 0.125 0.000 1.106 27 D CA 0.091 54.125 54.000 0.057 0.000 0.905 27 D CB 1.256 42.075 40.800 0.030 0.000 1.202 27 D HN -0.025 nan 8.370 nan 0.000 0.426 28 V N 3.366 123.338 119.914 0.097 0.000 2.490 28 V HA -0.063 4.066 4.120 0.015 0.000 0.250 28 V C 2.043 178.193 176.094 0.094 0.000 1.061 28 V CA 2.475 64.833 62.300 0.097 0.000 1.064 28 V CB -0.936 30.912 31.823 0.042 0.000 0.670 28 V HN 0.843 nan 8.190 nan 0.000 0.461 29 G N -0.853 107.995 108.800 0.080 0.000 2.469 29 G HA2 -0.366 3.603 3.960 0.015 0.000 0.219 29 G HA3 -0.366 3.603 3.960 0.015 0.000 0.219 29 G C 1.550 176.510 174.900 0.099 0.000 1.150 29 G CA 1.232 46.372 45.100 0.067 0.000 0.763 29 G HN 0.605 nan 8.290 nan 0.000 0.561 30 F N 1.759 121.712 119.950 0.006 0.000 2.146 30 F HA 0.005 4.541 4.527 0.015 0.000 0.298 30 F C 2.928 178.748 175.800 0.033 0.000 1.096 30 F CA 1.554 59.554 58.000 0.001 0.000 1.275 30 F CB -0.069 38.912 39.000 -0.032 0.000 1.008 30 F HN -0.004 nan 8.300 nan 0.000 0.480 31 R N 0.613 121.256 120.500 0.238 0.000 2.083 31 R HA -0.172 4.177 4.340 0.015 0.000 0.237 31 R C 2.174 178.499 176.300 0.042 0.000 1.137 31 R CA 1.927 58.126 56.100 0.165 0.000 0.951 31 R CB -0.619 29.830 30.300 0.249 0.000 0.851 31 R HN 0.287 nan 8.270 nan 0.000 0.434 32 K N 0.996 121.414 120.400 0.029 0.000 2.032 32 K HA -0.243 4.086 4.320 0.015 0.000 0.209 32 K C 2.277 178.860 176.600 -0.027 0.000 1.048 32 K CA 2.102 58.387 56.287 -0.003 0.000 0.927 32 K CB -0.144 32.343 32.500 -0.021 0.000 0.712 32 K HN 0.223 nan 8.250 nan 0.000 0.441 33 Q N 0.472 120.231 119.800 -0.069 0.000 2.167 33 Q HA -0.054 4.295 4.340 0.015 0.000 0.202 33 Q C 1.774 177.729 176.000 -0.074 0.000 0.970 33 Q CA 1.980 57.733 55.803 -0.083 0.000 0.855 33 Q CB -0.368 28.312 28.738 -0.097 0.000 0.911 33 Q HN 0.001 nan 8.270 nan 0.000 0.438 34 S N 0.793 116.415 115.700 -0.131 0.000 2.370 34 S HA -0.078 4.401 4.470 0.015 0.000 0.226 34 S C 1.778 176.541 174.600 0.273 0.000 1.033 34 S CA 1.431 59.701 58.200 0.117 0.000 1.011 34 S CB -0.389 62.823 63.200 0.021 0.000 0.852 34 S HN 0.381 nan 8.310 nan 0.000 0.457 35 L N 1.391 122.698 121.223 0.140 0.000 2.017 35 L HA -0.107 4.242 4.340 0.015 0.000 0.208 35 L C 2.698 179.610 176.870 0.072 0.000 1.073 35 L CA 1.084 56.001 54.840 0.129 0.000 0.745 35 L CB -0.657 41.454 42.059 0.087 0.000 0.894 35 L HN 0.229 nan 8.230 nan 0.000 0.432 36 E N 0.416 120.630 120.200 0.024 0.000 2.097 36 E HA -0.241 4.118 4.350 0.015 0.000 0.196 36 E C 2.274 178.852 176.600 -0.037 0.000 1.000 36 E CA 1.351 57.742 56.400 -0.014 0.000 0.804 36 E CB -0.250 29.433 29.700 -0.029 0.000 0.740 36 E HN 0.487 nan 8.360 nan 0.000 0.454 37 R N 0.149 120.621 120.500 -0.047 0.000 2.066 37 R HA -0.099 4.250 4.340 0.015 0.000 0.232 37 R C 2.533 178.697 176.300 -0.225 0.000 1.131 37 R CA 0.811 56.817 56.100 -0.156 0.000 0.955 37 R CB -0.539 29.626 30.300 -0.226 0.000 0.851 37 R HN 0.096 nan 8.270 nan 0.000 0.432 38 L N 2.007 123.155 121.223 -0.124 0.000 2.043 38 L HA -0.226 4.123 4.340 0.015 0.000 0.212 38 L C 2.267 179.110 176.870 -0.045 0.000 1.075 38 L CA 1.889 56.697 54.840 -0.052 0.000 0.752 38 L CB -0.495 41.691 42.059 0.213 0.000 0.891 38 L HN 0.039 nan 8.230 nan 0.000 0.432 39 K N -0.323 120.062 120.400 -0.024 0.000 2.026 39 K HA -0.251 4.078 4.320 0.015 0.000 0.208 39 K C 2.067 178.634 176.600 -0.055 0.000 1.048 39 K CA 1.820 58.089 56.287 -0.031 0.000 0.929 39 K CB -0.271 32.215 32.500 -0.023 0.000 0.713 39 K HN 0.707 nan 8.250 nan 0.000 0.439 40 E N 0.018 120.177 120.200 -0.069 0.000 2.150 40 E HA -0.146 4.213 4.350 0.015 0.000 0.193 40 E C 1.782 178.332 176.600 -0.083 0.000 0.985 40 E CA 0.985 57.343 56.400 -0.072 0.000 0.814 40 E CB -0.206 29.451 29.700 -0.071 0.000 0.752 40 E HN 0.342 nan 8.360 nan 0.000 0.466 41 A N 1.302 124.055 122.820 -0.111 0.000 1.969 41 A HA -0.062 4.267 4.320 0.015 0.000 0.218 41 A C 2.432 179.966 177.584 -0.083 0.000 1.169 41 A CA 1.269 53.238 52.037 -0.113 0.000 0.635 41 A CB -0.575 18.322 19.000 -0.172 0.000 0.810 41 A HN 0.210 nan 8.150 nan 0.000 0.445 42 V N 0.234 120.105 119.914 -0.072 0.000 2.307 42 V HA -0.251 3.878 4.120 0.015 0.000 0.245 42 V C 2.408 178.459 176.094 -0.072 0.000 1.045 42 V CA 2.003 64.266 62.300 -0.061 0.000 1.024 42 V CB -0.625 31.172 31.823 -0.043 0.000 0.651 42 V HN 0.582 nan 8.190 nan 0.000 0.449 43 I N 0.499 121.029 120.570 -0.065 0.000 2.264 43 I HA -0.229 3.950 4.170 0.015 0.000 0.248 43 I C 2.129 178.211 176.117 -0.059 0.000 1.111 43 I CA 1.336 62.600 61.300 -0.060 0.000 1.382 43 I CB -0.493 37.477 38.000 -0.050 0.000 1.060 43 I HN 0.345 nan 8.210 nan 0.000 0.418 44 N N 1.000 119.665 118.700 -0.058 0.000 2.573 44 N HA -0.084 4.665 4.740 0.015 0.000 0.187 44 N C 0.691 176.168 175.510 -0.055 0.000 1.107 44 N CA 0.822 53.841 53.050 -0.051 0.000 0.918 44 N CB -0.155 38.302 38.487 -0.051 0.000 0.966 44 N HN 0.465 nan 8.380 nan 0.000 0.448 45 N N -0.287 118.369 118.700 -0.074 0.000 2.241 45 N HA 0.108 4.857 4.740 0.015 0.000 0.238 45 N C 0.765 176.188 175.510 -0.146 0.000 1.244 45 N CA -0.129 52.870 53.050 -0.084 0.000 0.880 45 N CB 0.882 39.330 38.487 -0.067 0.000 1.179 45 N HN 0.148 nan 8.380 nan 0.000 0.513 46 K N 1.247 121.537 120.400 -0.182 0.000 2.034 46 K HA -0.151 4.178 4.320 0.015 0.000 0.214 46 K C 1.360 177.640 176.600 -0.533 0.000 1.051 46 K CA 1.266 57.326 56.287 -0.379 0.000 0.931 46 K CB 0.166 32.510 32.500 -0.260 0.000 0.715 46 K HN 0.124 nan 8.250 nan 0.000 0.446 47 E N 0.385 120.467 120.200 -0.196 0.000 2.085 47 E HA -0.186 4.173 4.350 0.015 0.000 0.194 47 E C 2.061 178.645 176.600 -0.026 0.000 0.994 47 E CA 1.322 57.721 56.400 -0.002 0.000 0.801 47 E CB -0.298 29.446 29.700 0.074 0.000 0.743 47 E HN 0.354 nan 8.360 nan 0.000 0.453 48 A N 1.100 123.885 122.820 -0.059 0.000 1.972 48 A HA -0.124 4.205 4.320 0.015 0.000 0.219 48 A C 2.383 179.941 177.584 -0.044 0.000 1.169 48 A CA 0.960 52.979 52.037 -0.029 0.000 0.635 48 A CB -0.601 18.382 19.000 -0.027 0.000 0.810 48 A HN 0.161 nan 8.150 nan 0.000 0.446 49 L N -1.891 119.250 121.223 -0.137 0.000 2.027 49 L HA -0.183 4.166 4.340 0.015 0.000 0.206 49 L C 2.590 179.421 176.870 -0.065 0.000 1.074 49 L CA 1.254 56.011 54.840 -0.139 0.000 0.745 49 L CB -0.701 41.220 42.059 -0.230 0.000 0.898 49 L HN 0.432 nan 8.230 nan 0.000 0.433 50 Y N 0.088 120.396 120.300 0.014 0.000 2.081 50 Y HA -0.276 4.283 4.550 0.015 0.000 0.280 50 Y C 2.986 178.894 175.900 0.013 0.000 1.163 50 Y CA 1.318 59.425 58.100 0.012 0.000 1.135 50 Y CB -1.219 37.246 38.460 0.008 0.000 0.970 50 Y HN 0.102 nan 8.280 nan 0.000 0.498 51 S N -0.148 115.656 115.700 0.173 0.000 2.359 51 S HA -0.238 4.241 4.470 0.015 0.000 0.224 51 S C 2.369 177.013 174.600 0.073 0.000 1.035 51 S CA 1.210 59.471 58.200 0.102 0.000 1.018 51 S CB -0.826 62.418 63.200 0.074 0.000 0.876 51 S HN 0.520 nan 8.310 nan 0.000 0.448 52 A N 1.185 124.039 122.820 0.057 0.000 1.877 52 A HA -0.021 4.308 4.320 0.015 0.000 0.216 52 A C 2.142 179.758 177.584 0.054 0.000 1.186 52 A CA 1.257 53.322 52.037 0.047 0.000 0.620 52 A CB -0.714 18.307 19.000 0.034 0.000 0.822 52 A HN 0.455 nan 8.150 nan 0.000 0.443 53 L N -1.040 120.219 121.223 0.061 0.000 2.156 53 L HA -0.105 4.244 4.340 0.015 0.000 0.208 53 L C 3.067 179.972 176.870 0.058 0.000 1.095 53 L CA 0.746 55.621 54.840 0.058 0.000 0.770 53 L CB -0.470 41.624 42.059 0.058 0.000 0.914 53 L HN 0.445 nan 8.230 nan 0.000 0.439 54 A N 0.144 123.006 122.820 0.070 0.000 1.858 54 A HA -0.270 4.059 4.320 0.015 0.000 0.216 54 A C 2.176 179.787 177.584 0.044 0.000 1.190 54 A CA 2.003 54.072 52.037 0.055 0.000 0.617 54 A CB -0.497 18.537 19.000 0.057 0.000 0.827 54 A HN 0.368 nan 8.150 nan 0.000 0.443 55 E N 0.437 120.665 120.200 0.046 0.000 2.038 55 E HA -0.197 4.162 4.350 0.015 0.000 0.195 55 E C 1.468 178.093 176.600 0.041 0.000 1.000 55 E CA 1.935 58.359 56.400 0.040 0.000 0.803 55 E CB -0.282 29.442 29.700 0.040 0.000 0.750 55 E HN 0.547 nan 8.360 nan 0.000 0.448 56 D N -0.815 119.615 120.400 0.049 0.000 2.123 56 D HA -0.037 4.612 4.640 0.015 0.000 0.200 56 D C 1.434 177.772 176.300 0.063 0.000 0.976 56 D CA 1.032 55.067 54.000 0.058 0.000 0.831 56 D CB 0.218 41.063 40.800 0.074 0.000 0.974 56 D HN 0.257 nan 8.370 nan 0.000 0.469 57 L N -1.611 119.646 121.223 0.057 0.000 3.217 57 L HA 0.280 4.629 4.340 0.015 0.000 0.288 57 L C 0.916 177.807 176.870 0.035 0.000 1.202 57 L CA 0.091 54.965 54.840 0.056 0.000 1.027 57 L CB 1.242 43.332 42.059 0.050 0.000 1.427 57 L HN 0.043 nan 8.230 nan 0.000 0.600 58 G N 1.445 110.264 108.800 0.033 0.000 2.198 58 G HA2 -0.271 3.699 3.960 0.015 0.000 0.257 58 G HA3 -0.271 3.699 3.960 0.015 0.000 0.257 58 G C 0.115 175.029 174.900 0.023 0.000 1.042 58 G CA 0.053 45.169 45.100 0.027 0.000 0.791 58 G HN 0.305 nan 8.290 nan 0.000 0.502 59 K N 0.776 121.190 120.400 0.024 0.000 2.339 59 K HA 0.315 4.644 4.320 0.015 0.000 0.286 59 K C -2.207 174.412 176.600 0.033 0.000 1.050 59 K CA -1.381 54.919 56.287 0.022 0.000 0.956 59 K CB 0.897 33.407 32.500 0.017 0.000 0.990 59 K HN 0.102 nan 8.250 nan 0.000 0.475 60 P HA 0.013 nan 4.420 nan 0.000 0.271 60 P C 0.552 177.852 177.300 -0.001 0.000 1.218 60 P CA -0.231 62.872 63.100 0.005 0.000 0.780 60 P CB 0.727 32.433 31.700 0.011 0.000 0.901 61 K N 1.604 121.957 120.400 -0.079 0.000 2.074 61 K HA -0.225 4.104 4.320 0.015 0.000 0.209 61 K C 0.976 177.526 176.600 -0.083 0.000 1.048 61 K CA 1.785 57.950 56.287 -0.202 0.000 0.926 61 K CB -0.242 31.987 32.500 -0.452 0.000 0.713 61 K HN 0.373 nan 8.250 nan 0.000 0.444 62 D N -0.116 120.250 120.400 -0.057 0.000 2.263 62 D HA -0.104 4.545 4.640 0.015 0.000 0.208 62 D C 1.715 178.032 176.300 0.027 0.000 0.971 62 D CA 0.684 54.674 54.000 -0.017 0.000 0.867 62 D CB 0.182 40.968 40.800 -0.024 0.000 0.929 62 D HN 0.054 nan 8.370 nan 0.000 0.492 63 V N -0.001 119.944 119.914 0.051 0.000 2.446 63 V HA -0.120 4.009 4.120 0.015 0.000 0.244 63 V C 2.516 178.673 176.094 0.105 0.000 1.039 63 V CA 0.619 62.971 62.300 0.087 0.000 1.045 63 V CB -0.138 31.743 31.823 0.097 0.000 0.681 63 V HN 0.039 nan 8.190 nan 0.000 0.459 64 V N 0.347 120.336 119.914 0.124 0.000 2.469 64 V HA -0.253 3.876 4.120 0.015 0.000 0.251 64 V C 2.191 178.382 176.094 0.163 0.000 1.064 64 V CA 2.051 64.449 62.300 0.163 0.000 1.066 64 V CB -0.678 31.304 31.823 0.265 0.000 0.667 64 V HN 0.533 nan 8.190 nan 0.000 0.461 65 D N -0.445 120.052 120.400 0.161 0.000 2.183 65 D HA -0.070 4.580 4.640 0.015 0.000 0.203 65 D C 1.854 178.183 176.300 0.048 0.000 0.969 65 D CA 0.903 54.978 54.000 0.125 0.000 0.842 65 D CB 0.046 40.912 40.800 0.110 0.000 0.957 65 D HN 0.411 nan 8.370 nan 0.000 0.484 66 L N 0.374 121.598 121.223 0.002 0.000 2.071 66 L HA 0.149 4.499 4.340 0.015 0.000 0.201 66 L C 1.885 178.623 176.870 -0.220 0.000 1.076 66 L CA 1.709 56.471 54.840 -0.130 0.000 0.755 66 L CB -0.554 41.418 42.059 -0.145 0.000 0.915 66 L HN -0.068 nan 8.230 nan 0.000 0.445 67 A N -1.754 121.044 122.820 -0.037 0.000 2.195 67 A HA 0.127 4.456 4.320 0.015 0.000 0.210 67 A C 1.811 179.543 177.584 0.247 0.000 1.165 67 A CA 0.563 52.687 52.037 0.144 0.000 0.806 67 A CB -0.171 19.106 19.000 0.462 0.000 0.847 67 A HN 0.546 nan 8.150 nan 0.000 0.482 68 E N -0.487 119.811 120.200 0.163 0.000 2.645 68 E HA 0.192 4.551 4.350 0.015 0.000 0.198 68 E C 1.841 178.495 176.600 0.091 0.000 1.091 68 E CA 0.112 56.603 56.400 0.152 0.000 1.096 68 E CB -0.455 29.322 29.700 0.128 0.000 2.013 68 E HN 0.416 nan 8.360 nan 0.000 0.537 69 I N 1.839 122.445 120.570 0.059 0.000 2.099 69 I HA -0.204 3.975 4.170 0.015 0.000 0.239 69 I C 2.541 178.676 176.117 0.031 0.000 1.066 69 I CA 1.752 63.066 61.300 0.023 0.000 1.324 69 I CB -0.720 37.275 38.000 -0.008 0.000 1.037 69 I HN 0.228 nan 8.210 nan 0.000 0.401 70 G N 0.326 109.157 108.800 0.052 0.000 2.422 70 G HA2 -0.235 3.735 3.960 0.015 0.000 0.218 70 G HA3 -0.235 3.735 3.960 0.015 0.000 0.218 70 G C 1.861 176.891 174.900 0.217 0.000 1.146 70 G CA 0.886 46.046 45.100 0.099 0.000 0.769 70 G HN 0.512 nan 8.290 nan 0.000 0.547 71 A N 0.404 123.292 122.820 0.113 0.000 1.883 71 A HA -0.007 4.322 4.320 0.015 0.000 0.217 71 A C 2.724 180.365 177.584 0.094 0.000 1.186 71 A CA 2.564 54.669 52.037 0.115 0.000 0.624 71 A CB -0.957 18.140 19.000 0.162 0.000 0.822 71 A HN 0.978 nan 8.150 nan 0.000 0.444 72 V N -0.538 119.419 119.914 0.072 0.000 2.453 72 V HA -0.150 3.980 4.120 0.015 0.000 0.247 72 V C 2.202 178.320 176.094 0.040 0.000 1.048 72 V CA 2.035 64.367 62.300 0.053 0.000 1.049 72 V CB -0.599 31.257 31.823 0.054 0.000 0.672 72 V HN 0.493 nan 8.190 nan 0.000 0.457 73 L N -0.101 121.124 121.223 0.002 0.000 2.046 73 L HA -0.152 4.197 4.340 0.015 0.000 0.208 73 L C 2.683 179.500 176.870 -0.087 0.000 1.077 73 L CA 2.315 57.113 54.840 -0.069 0.000 0.747 73 L CB -0.928 41.039 42.059 -0.154 0.000 0.896 73 L HN 0.419 nan 8.230 nan 0.000 0.432 74 H N -0.929 118.150 119.070 0.015 0.000 2.321 74 H HA -0.204 4.361 4.556 0.015 0.000 0.300 74 H C 2.235 177.599 175.328 0.061 0.000 1.087 74 H CA 1.563 57.629 56.048 0.029 0.000 1.319 74 H CB 0.080 29.840 29.762 -0.004 0.000 1.379 74 H HN 0.202 nan 8.280 nan 0.000 0.501 75 E N 0.728 121.011 120.200 0.138 0.000 2.110 75 E HA -0.120 4.239 4.350 0.015 0.000 0.193 75 E C 1.980 178.690 176.600 0.183 0.000 0.988 75 E CA 0.944 57.410 56.400 0.111 0.000 0.804 75 E CB -0.223 29.489 29.700 0.019 0.000 0.745 75 E HN 0.459 nan 8.360 nan 0.000 0.458 76 I N 0.818 121.462 120.570 0.124 0.000 2.179 76 I HA -0.273 3.906 4.170 0.015 0.000 0.242 76 I C 1.730 177.907 176.117 0.101 0.000 1.088 76 I CA 1.396 62.761 61.300 0.108 0.000 1.357 76 I CB -0.307 37.730 38.000 0.062 0.000 1.051 76 I HN 0.117 nan 8.210 nan 0.000 0.409 77 D N 0.502 120.955 120.400 0.088 0.000 2.117 77 D HA -0.211 4.438 4.640 0.015 0.000 0.197 77 D C 1.962 178.325 176.300 0.106 0.000 0.987 77 D CA 1.296 55.335 54.000 0.064 0.000 0.829 77 D CB -0.362 40.465 40.800 0.044 0.000 0.961 77 D HN 0.258 nan 8.370 nan 0.000 0.460 78 F N 1.584 121.567 119.950 0.055 0.000 2.171 78 F HA -0.150 4.386 4.527 0.015 0.000 0.300 78 F C 2.213 178.068 175.800 0.092 0.000 1.090 78 F CA 1.380 59.441 58.000 0.101 0.000 1.293 78 F CB -0.021 39.019 39.000 0.066 0.000 1.013 78 F HN -0.076 nan 8.300 nan 0.000 0.486 79 A N 0.361 123.309 122.820 0.213 0.000 1.873 79 A HA -0.124 4.205 4.320 0.015 0.000 0.215 79 A C 2.222 179.676 177.584 -0.217 0.000 1.186 79 A CA 1.659 53.725 52.037 0.049 0.000 0.616 79 A CB -1.150 18.002 19.000 0.253 0.000 0.823 79 A HN 0.452 nan 8.150 nan 0.000 0.442 80 L N -0.729 120.424 121.223 -0.117 0.000 2.131 80 L HA -0.180 4.170 4.340 0.015 0.000 0.210 80 L C 2.919 179.621 176.870 -0.280 0.000 1.092 80 L CA 0.978 55.723 54.840 -0.159 0.000 0.759 80 L CB -0.335 41.671 42.059 -0.088 0.000 0.903 80 L HN 0.440 nan 8.230 nan 0.000 0.435 81 A N -1.346 121.270 122.820 -0.341 0.000 2.119 81 A HA -0.147 4.182 4.320 0.015 0.000 0.217 81 A C 1.562 178.632 177.584 -0.858 0.000 1.153 81 A CA 1.251 52.978 52.037 -0.516 0.000 0.692 81 A CB -0.512 18.191 19.000 -0.495 0.000 0.799 81 A HN 0.513 nan 8.150 nan 0.000 0.458 82 H N -2.844 115.698 119.070 -0.881 0.000 3.241 82 H HA 0.231 4.796 4.556 0.015 0.000 0.260 82 H C 1.419 175.889 175.328 -1.430 0.000 1.084 82 H CA -0.009 55.273 56.048 -1.276 0.000 1.203 82 H CB 0.331 28.990 29.762 -1.838 0.000 1.524 82 H HN 0.299 nan 8.280 nan 0.000 0.521 83 L N 1.184 121.863 121.223 -0.908 0.000 2.079 83 L HA -0.165 4.185 4.340 0.015 0.000 0.210 83 L C 1.168 177.822 176.870 -0.360 0.000 1.081 83 L CA 1.767 56.277 54.840 -0.550 0.000 0.752 83 L CB -0.264 41.653 42.059 -0.236 0.000 0.896 83 L HN 0.204 nan 8.230 nan 0.000 0.433 84 D N -0.629 119.576 120.400 -0.325 0.000 2.149 84 D HA -0.231 4.418 4.640 0.015 0.000 0.198 84 D C 2.061 178.248 176.300 -0.187 0.000 0.990 84 D CA 1.384 55.260 54.000 -0.206 0.000 0.839 84 D CB 0.044 40.731 40.800 -0.188 0.000 0.948 84 D HN 0.550 nan 8.370 nan 0.000 0.460 85 E N -0.498 119.538 120.200 -0.273 0.000 2.046 85 E HA -0.129 4.230 4.350 0.015 0.000 0.190 85 E C 1.868 178.442 176.600 -0.043 0.000 0.982 85 E CA 0.574 56.876 56.400 -0.163 0.000 0.800 85 E CB -0.003 29.590 29.700 -0.179 0.000 0.756 85 E HN 0.251 nan 8.360 nan 0.000 0.449 86 W N 0.306 121.427 121.300 -0.299 0.000 2.364 86 W HA -0.107 4.562 4.660 0.015 0.000 0.281 86 W C 2.015 178.320 176.519 -0.357 0.000 1.219 86 W CA 0.321 57.398 57.345 -0.445 0.000 1.220 86 W CB -0.884 28.098 29.460 -0.796 0.000 1.127 86 W HN 0.041 nan 8.180 nan 0.000 0.556 87 V N 0.255 120.149 119.914 -0.035 0.000 3.506 87 V HA 0.216 4.346 4.120 0.015 0.000 0.263 87 V C 1.103 177.260 176.094 0.106 0.000 1.203 87 V CA 0.473 62.812 62.300 0.066 0.000 1.133 87 V CB -0.945 30.902 31.823 0.041 0.000 0.802 87 V HN -0.013 nan 8.190 nan 0.000 0.459 88 A N 1.553 124.413 122.820 0.067 0.000 2.404 88 A HA 0.521 4.850 4.320 0.015 0.000 0.273 88 A C -2.170 175.460 177.584 0.078 0.000 1.144 88 A CA -1.049 51.016 52.037 0.047 0.000 0.806 88 A CB -0.298 18.710 19.000 0.014 0.000 1.080 88 A HN 0.259 nan 8.150 nan 0.000 0.509 89 P HA 0.110 nan 4.420 nan 0.000 0.264 89 P C -0.654 176.685 177.300 0.065 0.000 1.179 89 P CA 0.188 63.330 63.100 0.070 0.000 0.763 89 P CB 0.452 32.118 31.700 -0.058 0.000 0.806 90 V N 3.240 123.234 119.914 0.133 0.000 2.347 90 V HA 0.214 4.343 4.120 0.015 0.000 0.280 90 V C 0.530 176.713 176.094 0.149 0.000 1.021 90 V CA -0.353 62.018 62.300 0.118 0.000 0.847 90 V CB 1.104 33.003 31.823 0.127 0.000 0.990 90 V HN 0.682 nan 8.190 nan 0.000 0.444 91 S N 5.533 121.295 115.700 0.103 0.000 2.601 91 S HA 0.756 5.235 4.470 0.015 0.000 0.271 91 S C -0.287 174.378 174.600 0.108 0.000 1.305 91 S CA -0.406 57.872 58.200 0.130 0.000 1.022 91 S CB 1.747 64.987 63.200 0.067 0.000 0.940 91 S HN 1.168 nan 8.310 nan 0.000 0.525 92 V N -1.674 118.306 119.914 0.109 0.000 3.160 92 V HA 0.798 4.928 4.120 0.015 0.000 0.310 92 V C -3.058 173.073 176.094 0.061 0.000 1.181 92 V CA -2.485 59.860 62.300 0.075 0.000 1.047 92 V CB 0.306 32.168 31.823 0.066 0.000 1.068 92 V HN 0.779 nan 8.190 nan 0.000 0.441 93 P HA 0.451 nan 4.420 nan 0.000 0.272 93 P C -0.668 176.652 177.300 0.033 0.000 1.240 93 P CA -0.070 63.052 63.100 0.038 0.000 0.791 93 P CB 0.549 32.268 31.700 0.031 0.000 0.978 94 S N 1.180 116.897 115.700 0.029 0.000 2.552 94 S HA 0.497 4.976 4.470 0.015 0.000 0.314 94 S C -2.345 172.265 174.600 0.018 0.000 1.099 94 S CA -0.924 57.290 58.200 0.022 0.000 1.070 94 S CB 0.586 63.800 63.200 0.023 0.000 0.998 94 S HN 0.344 nan 8.310 nan 0.000 0.474 95 P HA 0.192 nan 4.420 nan 0.000 0.270 95 P C 0.341 177.648 177.300 0.011 0.000 1.223 95 P CA -0.343 62.764 63.100 0.012 0.000 0.785 95 P CB 0.510 32.216 31.700 0.010 0.000 0.923 96 D N 0.470 120.877 120.400 0.010 0.000 2.178 96 D HA -0.115 4.534 4.640 0.015 0.000 0.201 96 D C 1.715 178.020 176.300 0.008 0.000 0.980 96 D CA 1.153 55.158 54.000 0.009 0.000 0.842 96 D CB -0.237 40.568 40.800 0.008 0.000 0.948 96 D HN 0.483 nan 8.370 nan 0.000 0.472 97 I N -0.473 120.102 120.570 0.007 0.000 2.700 97 I HA -0.126 4.053 4.170 0.015 0.000 0.261 97 I C 2.113 178.233 176.117 0.005 0.000 1.219 97 I CA 1.038 62.342 61.300 0.005 0.000 1.463 97 I CB -0.571 37.432 38.000 0.005 0.000 1.092 97 I HN -0.026 nan 8.210 nan 0.000 0.452 98 I N -1.265 119.309 120.570 0.006 0.000 4.025 98 I HA 0.556 4.735 4.170 0.015 0.000 0.336 98 I C 1.009 177.130 176.117 0.007 0.000 1.390 98 I CA -0.669 60.634 61.300 0.005 0.000 1.099 98 I CB -0.105 37.897 38.000 0.003 0.000 1.049 98 I HN 0.058 nan 8.210 nan 0.000 0.394 99 A N 2.991 125.816 122.820 0.009 0.000 2.371 99 A HA 0.640 4.969 4.320 0.015 0.000 0.257 99 A C -2.179 175.410 177.584 0.009 0.000 1.089 99 A CA -0.887 51.157 52.037 0.010 0.000 0.794 99 A CB -0.542 18.465 19.000 0.011 0.000 1.029 99 A HN 0.315 nan 8.150 nan 0.000 0.488 100 P HA 0.567 nan 4.420 nan 0.000 0.284 100 P C -0.667 176.642 177.300 0.015 0.000 1.253 100 P CA -0.309 62.799 63.100 0.013 0.000 0.800 100 P CB 1.449 33.157 31.700 0.013 0.000 0.961 101 S N 0.317 116.029 115.700 0.020 0.000 2.542 101 S HA 0.310 4.789 4.470 0.015 0.000 0.276 101 S C -1.672 172.949 174.600 0.035 0.000 1.148 101 S CA -0.673 57.540 58.200 0.022 0.000 0.886 101 S CB 1.070 64.279 63.200 0.015 0.000 1.109 101 S HN 0.444 nan 8.310 nan 0.000 0.458 102 E N 1.545 121.774 120.200 0.049 0.000 2.176 102 E HA 0.576 4.935 4.350 0.015 0.000 0.267 102 E C -1.238 175.421 176.600 0.097 0.000 0.893 102 E CA -0.590 55.859 56.400 0.082 0.000 0.761 102 E CB 1.572 31.333 29.700 0.102 0.000 1.133 102 E HN 0.526 nan 8.360 nan 0.000 0.409 103 C N 2.506 121.872 119.300 0.109 0.000 2.707 103 C HA 0.760 5.230 4.460 0.015 0.000 0.313 103 C C -1.139 173.960 174.990 0.180 0.000 1.209 103 C CA -0.850 58.199 59.018 0.053 0.000 1.635 103 C CB 0.215 27.962 27.740 0.010 0.000 2.206 103 C HN 0.877 nan 8.230 nan 0.000 0.485 104 Y N -0.466 119.842 120.300 0.013 0.000 2.713 104 Y HA 0.735 5.294 4.550 0.015 0.000 0.335 104 Y C -1.098 174.808 175.900 0.011 0.000 1.222 104 Y CA -1.289 56.821 58.100 0.016 0.000 1.061 104 Y CB 0.637 39.108 38.460 0.017 0.000 1.314 104 Y HN 0.658 nan 8.280 nan 0.000 0.453 105 V N 1.177 121.214 119.914 0.205 0.000 2.680 105 V HA 0.905 5.034 4.120 0.015 0.000 0.309 105 V C -1.675 174.521 176.094 0.170 0.000 1.052 105 V CA -0.767 61.586 62.300 0.089 0.000 0.908 105 V CB 1.464 33.307 31.823 0.035 0.000 1.001 105 V HN 0.861 nan 8.190 nan 0.000 0.431 106 V N 5.530 125.495 119.914 0.085 0.000 2.581 106 V HA 0.535 4.664 4.120 0.015 0.000 0.303 106 V C -0.414 175.660 176.094 -0.034 0.000 1.041 106 V CA -0.596 61.757 62.300 0.088 0.000 0.907 106 V CB 1.962 33.840 31.823 0.092 0.000 0.994 106 V HN 0.956 nan 8.190 nan 0.000 0.442 107 Q N 3.320 123.125 119.800 0.009 0.000 2.390 107 Q HA 0.343 4.692 4.340 0.015 0.000 0.249 107 Q C -0.347 175.562 176.000 -0.152 0.000 0.996 107 Q CA -0.052 55.679 55.803 -0.119 0.000 0.899 107 Q CB 1.746 30.445 28.738 -0.066 0.000 1.216 107 Q HN 0.803 nan 8.270 nan 0.000 0.465 108 E N 4.110 124.130 120.200 -0.299 0.000 2.175 108 E HA 0.364 4.723 4.350 0.015 0.000 0.278 108 E C -2.370 174.166 176.600 -0.107 0.000 0.969 108 E CA -2.223 54.084 56.400 -0.154 0.000 0.796 108 E CB 1.265 30.878 29.700 -0.146 0.000 1.104 108 E HN 0.153 nan 8.360 nan 0.000 0.395 109 P HA -0.093 nan 4.420 nan 0.000 0.267 109 P C -0.540 176.778 177.300 0.031 0.000 1.201 109 P CA 0.460 63.605 63.100 0.075 0.000 0.775 109 P CB 0.314 32.199 31.700 0.308 0.000 0.854 110 Y N 1.088 121.416 120.300 0.047 0.000 2.231 110 Y HA 0.156 4.715 4.550 0.015 0.000 0.294 110 Y C 2.069 177.852 175.900 -0.196 0.000 1.120 110 Y CA 2.090 60.185 58.100 -0.007 0.000 1.141 110 Y CB -0.541 37.924 38.460 0.009 0.000 1.022 110 Y HN 0.657 nan 8.280 nan 0.000 0.523 111 G N -0.979 107.608 108.800 -0.355 0.000 1.894 111 G HA2 -0.117 3.852 3.960 0.015 0.000 0.076 111 G HA3 -0.117 3.852 3.960 0.015 0.000 0.076 111 G C -1.316 173.192 174.900 -0.653 0.000 0.954 111 G CA -0.368 43.998 45.100 -1.225 0.000 1.214 111 G HN -0.109 nan 8.290 nan 0.000 0.409 112 V N 2.918 122.652 119.914 -0.300 0.000 2.333 112 V HA 0.607 4.736 4.120 0.015 0.000 0.274 112 V C 0.816 177.094 176.094 0.306 0.000 1.028 112 V CA 0.390 62.650 62.300 -0.066 0.000 0.851 112 V CB 0.431 32.087 31.823 -0.280 0.000 1.000 112 V HN 1.170 nan 8.190 nan 0.000 0.456 113 T N 2.114 116.883 114.554 0.359 0.000 2.952 113 T HA 0.674 5.033 4.350 0.015 0.000 0.286 113 T C -1.040 173.896 174.700 0.393 0.000 1.024 113 T CA -0.685 61.689 62.100 0.457 0.000 1.029 113 T CB 1.970 71.139 68.868 0.502 0.000 1.094 113 T HN 0.445 nan 8.240 nan 0.000 0.515 114 Y N 1.143 121.372 120.300 -0.119 0.000 2.329 114 Y HA 0.626 5.185 4.550 0.015 0.000 0.328 114 Y C -1.513 174.303 175.900 -0.139 0.000 0.992 114 Y CA -2.308 55.527 58.100 -0.441 0.000 1.151 114 Y CB 0.961 38.493 38.460 -1.546 0.000 1.150 114 Y HN 0.757 nan 8.280 nan 0.000 0.450 115 I N 7.862 128.304 120.570 -0.212 0.000 2.339 115 I HA 0.392 4.571 4.170 0.015 0.000 0.290 115 I C -0.590 175.297 176.117 -0.384 0.000 0.994 115 I CA -0.608 60.574 61.300 -0.198 0.000 1.191 115 I CB 1.340 39.312 38.000 -0.047 0.000 1.343 115 I HN 0.508 nan 8.210 nan 0.000 0.458 116 I N 5.684 126.038 120.570 -0.360 0.000 2.321 116 I HA 0.374 4.553 4.170 0.015 0.000 0.291 116 I C 0.733 176.768 176.117 -0.137 0.000 0.998 116 I CA -0.277 60.873 61.300 -0.250 0.000 1.227 116 I CB 1.457 39.401 38.000 -0.095 0.000 1.368 116 I HN 0.587 nan 8.210 nan 0.000 0.466 117 G N 7.058 115.814 108.800 -0.074 0.000 2.367 117 G HA2 0.671 4.641 3.960 0.015 0.000 0.314 117 G HA3 0.671 4.641 3.960 0.015 0.000 0.314 117 G C -2.818 172.062 174.900 -0.034 0.000 1.130 117 G CA -1.184 43.891 45.100 -0.042 0.000 0.864 117 G HN 0.287 nan 8.290 nan 0.000 0.486 118 P HA 0.274 nan 4.420 nan 0.000 0.280 118 P C 0.543 177.884 177.300 0.069 0.000 1.272 118 P CA -0.873 62.219 63.100 -0.013 0.000 0.819 118 P CB 0.863 32.508 31.700 -0.092 0.000 1.122 119 F N 0.867 120.870 119.950 0.089 0.000 2.234 119 F HA -0.072 4.464 4.527 0.015 0.000 0.296 119 F C 1.683 177.554 175.800 0.120 0.000 1.089 119 F CA 1.273 59.333 58.000 0.100 0.000 1.343 119 F CB -1.522 37.539 39.000 0.100 0.000 1.040 119 F HN 0.147 nan 8.300 nan 0.000 0.498 120 N N 0.168 118.207 118.700 -1.102 0.000 2.244 120 N HA -0.221 4.528 4.740 0.015 0.000 0.183 120 N C -0.199 175.107 175.510 -0.340 0.000 1.016 120 N CA 1.438 53.962 53.050 -0.876 0.000 0.866 120 N CB -0.951 37.103 38.487 -0.720 0.000 0.980 120 N HN 0.570 nan 8.380 nan 0.000 0.430 121 Y N -0.384 119.827 120.300 -0.149 0.000 2.490 121 Y HA 0.402 4.961 4.550 0.015 0.000 0.346 121 Y C -1.805 174.098 175.900 0.004 0.000 1.023 121 Y CA -1.935 56.146 58.100 -0.032 0.000 1.142 121 Y CB 1.990 40.446 38.460 -0.008 0.000 1.126 121 Y HN 0.008 nan 8.280 nan 0.000 0.647 122 P HA -0.189 nan 4.420 nan 0.000 0.216 122 P C 1.567 178.923 177.300 0.092 0.000 1.150 122 P CA 1.307 64.462 63.100 0.090 0.000 0.837 122 P CB 0.410 32.161 31.700 0.085 0.000 0.786 123 V N 0.276 120.247 119.914 0.094 0.000 2.323 123 V HA -0.189 3.941 4.120 0.015 0.000 0.244 123 V C 2.438 178.593 176.094 0.103 0.000 1.041 123 V CA 2.066 64.416 62.300 0.083 0.000 1.025 123 V CB -1.419 30.443 31.823 0.064 0.000 0.656 123 V HN 0.184 nan 8.190 nan 0.000 0.451 124 N N 0.982 119.769 118.700 0.145 0.000 2.084 124 N HA -0.124 4.625 4.740 0.015 0.000 0.190 124 N C 1.511 177.106 175.510 0.142 0.000 1.030 124 N CA 1.726 54.863 53.050 0.146 0.000 0.849 124 N CB -0.264 38.332 38.487 0.181 0.000 1.012 124 N HN 0.481 nan 8.380 nan 0.000 0.423 125 L N 0.512 121.822 121.223 0.146 0.000 2.627 125 L HA 0.107 4.457 4.340 0.015 0.000 0.232 125 L C 1.625 178.543 176.870 0.081 0.000 1.150 125 L CA 0.612 55.538 54.840 0.143 0.000 0.917 125 L CB -0.177 41.959 42.059 0.130 0.000 1.104 125 L HN 0.311 nan 8.230 nan 0.000 0.445 126 T N -4.823 109.768 114.554 0.063 0.000 3.058 126 T HA 0.153 4.512 4.350 0.015 0.000 0.247 126 T C 1.619 176.323 174.700 0.007 0.000 0.987 126 T CA -0.072 62.041 62.100 0.022 0.000 1.062 126 T CB -0.061 68.828 68.868 0.035 0.000 1.048 126 T HN 0.120 nan 8.240 nan 0.000 0.468 127 L N 1.181 122.429 121.223 0.041 0.000 2.209 127 L HA 0.100 4.449 4.340 0.015 0.000 0.207 127 L C 2.933 179.829 176.870 0.042 0.000 1.094 127 L CA 1.100 55.965 54.840 0.042 0.000 0.790 127 L CB -0.858 41.236 42.059 0.059 0.000 0.932 127 L HN 0.307 nan 8.230 nan 0.000 0.447 128 T N 0.514 115.116 114.554 0.081 0.000 2.674 128 T HA -0.101 4.258 4.350 0.015 0.000 0.265 128 T C -0.505 174.273 174.700 0.130 0.000 1.039 128 T CA 1.392 63.576 62.100 0.140 0.000 1.150 128 T CB -1.187 67.810 68.868 0.215 0.000 0.864 128 T HN 0.192 nan 8.240 nan 0.000 0.427 129 P HA -0.037 nan 4.420 nan 0.000 0.216 129 P C 1.635 178.705 177.300 -0.383 0.000 1.150 129 P CA 0.590 63.443 63.100 -0.412 0.000 0.837 129 P CB -0.213 30.924 31.700 -0.939 0.000 0.786 130 L N -0.902 120.183 121.223 -0.231 0.000 2.131 130 L HA -0.127 4.222 4.340 0.015 0.000 0.210 130 L C 2.068 178.802 176.870 -0.226 0.000 1.092 130 L CA 1.615 56.314 54.840 -0.235 0.000 0.759 130 L CB -1.074 40.922 42.059 -0.105 0.000 0.903 130 L HN -0.128 nan 8.230 nan 0.000 0.435 131 I N -0.350 120.160 120.570 -0.101 0.000 2.163 131 I HA -0.244 3.935 4.170 0.015 0.000 0.243 131 I C 2.537 178.611 176.117 -0.072 0.000 1.085 131 I CA 1.375 62.669 61.300 -0.010 0.000 1.347 131 I CB -1.239 36.819 38.000 0.097 0.000 1.044 131 I HN 0.429 nan 8.210 nan 0.000 0.408 132 G N 0.594 109.274 108.800 -0.199 0.000 2.459 132 G HA2 -0.299 3.670 3.960 0.015 0.000 0.217 132 G HA3 -0.299 3.670 3.960 0.015 0.000 0.217 132 G C 1.878 176.266 174.900 -0.852 0.000 1.183 132 G CA 0.999 45.892 45.100 -0.345 0.000 0.776 132 G HN 0.502 nan 8.290 nan 0.000 0.552 133 A N 0.703 122.596 122.820 -1.544 0.000 1.892 133 A HA -0.072 4.257 4.320 0.015 0.000 0.218 133 A C 2.455 179.888 177.584 -0.251 0.000 1.188 133 A CA 1.659 53.158 52.037 -0.896 0.000 0.631 133 A CB -0.440 18.211 19.000 -0.580 0.000 0.822 133 A HN 0.411 nan 8.150 nan 0.000 0.447 134 I N 0.194 120.655 120.570 -0.181 0.000 2.142 134 I HA -0.245 3.934 4.170 0.015 0.000 0.240 134 I C 2.489 178.712 176.117 0.178 0.000 1.078 134 I CA 1.825 63.147 61.300 0.038 0.000 1.343 134 I CB -0.389 37.631 38.000 0.033 0.000 1.046 134 I HN 0.591 nan 8.210 nan 0.000 0.405 135 I N -1.033 119.647 120.570 0.183 0.000 2.614 135 I HA -0.037 4.142 4.170 0.015 0.000 0.258 135 I C 2.186 178.570 176.117 0.445 0.000 1.189 135 I CA 1.503 63.001 61.300 0.329 0.000 1.462 135 I CB -0.971 37.274 38.000 0.409 0.000 1.092 135 I HN 0.118 nan 8.210 nan 0.000 0.442 136 G N 0.923 109.906 108.800 0.305 0.000 2.679 136 G HA2 0.178 4.147 3.960 0.015 0.000 0.212 136 G HA3 0.178 4.147 3.960 0.015 0.000 0.212 136 G C 1.345 176.382 174.900 0.228 0.000 1.137 136 G CA 0.438 45.671 45.100 0.221 0.000 0.787 136 G HN 0.871 nan 8.290 nan 0.000 0.534 137 G N -0.559 108.410 108.800 0.282 0.000 2.137 137 G HA2 -0.261 3.708 3.960 0.015 0.000 0.237 137 G HA3 -0.261 3.708 3.960 0.015 0.000 0.237 137 G C 0.221 175.336 174.900 0.359 0.000 1.002 137 G CA 0.078 45.369 45.100 0.318 0.000 0.702 137 G HN 0.525 nan 8.290 nan 0.000 0.515 138 N N 0.043 118.908 118.700 0.275 0.000 2.478 138 N HA 0.606 5.355 4.740 0.015 0.000 0.275 138 N C 0.799 176.446 175.510 0.227 0.000 1.221 138 N CA 0.376 53.536 53.050 0.182 0.000 0.979 138 N CB 1.032 39.596 38.487 0.129 0.000 1.202 138 N HN 0.482 nan 8.380 nan 0.000 0.564 139 T N -2.865 111.766 114.554 0.127 0.000 2.884 139 T HA 0.546 4.905 4.350 0.015 0.000 0.277 139 T C -0.132 174.556 174.700 -0.020 0.000 0.976 139 T CA -0.612 61.529 62.100 0.069 0.000 0.956 139 T CB 1.103 70.086 68.868 0.192 0.000 1.113 139 T HN 0.625 nan 8.240 nan 0.000 0.554 140 C N 0.794 120.052 119.300 -0.069 0.000 3.046 140 C HA 0.628 5.097 4.460 0.015 0.000 0.388 140 C C -1.331 173.712 174.990 0.088 0.000 1.041 140 C CA -0.821 58.209 59.018 0.020 0.000 1.241 140 C CB -0.315 27.364 27.740 -0.101 0.000 1.638 140 C HN 0.939 nan 8.230 nan 0.000 0.539 141 I N 6.254 126.979 120.570 0.258 0.000 2.378 141 I HA 0.513 4.692 4.170 0.015 0.000 0.291 141 I C -0.331 175.979 176.117 0.321 0.000 0.992 141 I CA -0.366 61.117 61.300 0.305 0.000 1.154 141 I CB 1.434 39.705 38.000 0.451 0.000 1.315 141 I HN 0.498 nan 8.210 nan 0.000 0.448 142 I N 6.661 127.360 120.570 0.215 0.000 2.378 142 I HA 0.320 4.499 4.170 0.015 0.000 0.291 142 I C -0.019 176.202 176.117 0.173 0.000 0.992 142 I CA -0.637 60.748 61.300 0.142 0.000 1.154 142 I CB 1.515 39.560 38.000 0.076 0.000 1.315 142 I HN 0.446 nan 8.210 nan 0.000 0.448 143 K N 8.453 128.940 120.400 0.145 0.000 2.414 143 K HA 0.449 4.778 4.320 0.015 0.000 0.251 143 K C -2.599 174.035 176.600 0.057 0.000 1.037 143 K CA -1.653 54.714 56.287 0.133 0.000 0.980 143 K CB 1.219 33.853 32.500 0.225 0.000 1.280 143 K HN 0.184 nan 8.250 nan 0.000 0.451 144 P HA -0.021 nan 4.420 nan 0.000 0.274 144 P C -0.548 176.796 177.300 0.073 0.000 1.260 144 P CA -0.431 62.708 63.100 0.064 0.000 0.793 144 P CB 0.619 32.365 31.700 0.076 0.000 1.048 145 S N -0.299 115.459 115.700 0.097 0.000 2.548 145 S HA 0.039 4.518 4.470 0.015 0.000 0.277 145 S C 1.186 175.859 174.600 0.122 0.000 1.315 145 S CA -0.376 57.898 58.200 0.123 0.000 1.050 145 S CB -0.179 63.132 63.200 0.186 0.000 0.918 145 S HN 0.528 nan 8.310 nan 0.000 0.497 146 E N 2.830 123.099 120.200 0.115 0.000 2.482 146 E HA -0.051 4.308 4.350 0.015 0.000 0.196 146 E C 0.784 177.459 176.600 0.125 0.000 1.047 146 E CA 0.811 57.296 56.400 0.141 0.000 0.869 146 E CB -0.322 29.483 29.700 0.175 0.000 0.836 146 E HN 0.624 nan 8.360 nan 0.000 0.520 147 T N 0.865 115.485 114.554 0.110 0.000 3.148 147 T HA -0.019 4.340 4.350 0.015 0.000 0.253 147 T C 0.584 175.333 174.700 0.083 0.000 1.134 147 T CA 1.145 63.285 62.100 0.067 0.000 1.051 147 T CB 0.102 68.978 68.868 0.013 0.000 0.959 147 T HN 0.321 nan 8.240 nan 0.000 0.525 148 T N -0.231 114.397 114.554 0.123 0.000 3.401 148 T HA 0.358 4.717 4.350 0.015 0.000 0.341 148 T C -2.442 172.319 174.700 0.102 0.000 1.674 148 T CA -1.601 60.571 62.100 0.120 0.000 1.600 148 T CB 1.375 70.339 68.868 0.159 0.000 0.974 148 T HN -0.106 nan 8.240 nan 0.000 0.672 149 P HA -0.113 nan 4.420 nan 0.000 0.215 149 P C 1.595 178.940 177.300 0.075 0.000 1.157 149 P CA 1.071 64.224 63.100 0.087 0.000 0.874 149 P CB 0.296 32.037 31.700 0.069 0.000 0.790 150 E N -0.951 119.287 120.200 0.063 0.000 2.038 150 E HA -0.138 4.221 4.350 0.015 0.000 0.195 150 E C 1.996 178.629 176.600 0.055 0.000 1.000 150 E CA 1.879 58.311 56.400 0.054 0.000 0.803 150 E CB -1.195 28.534 29.700 0.048 0.000 0.750 150 E HN 0.148 nan 8.360 nan 0.000 0.448 151 T N -0.484 114.107 114.554 0.061 0.000 2.857 151 T HA -0.054 4.305 4.350 0.015 0.000 0.266 151 T C 2.025 176.763 174.700 0.062 0.000 1.048 151 T CA 1.110 63.244 62.100 0.056 0.000 1.139 151 T CB -0.272 68.633 68.868 0.061 0.000 0.874 151 T HN 0.039 nan 8.240 nan 0.000 0.455 152 S N 1.497 117.244 115.700 0.078 0.000 2.370 152 S HA -0.114 4.365 4.470 0.015 0.000 0.226 152 S C 2.581 177.228 174.600 0.079 0.000 1.033 152 S CA 1.088 59.339 58.200 0.085 0.000 1.011 152 S CB -0.610 62.653 63.200 0.104 0.000 0.852 152 S HN 0.601 nan 8.310 nan 0.000 0.457 153 A N 1.091 123.956 122.820 0.076 0.000 1.892 153 A HA -0.109 4.220 4.320 0.015 0.000 0.218 153 A C 2.336 179.951 177.584 0.051 0.000 1.188 153 A CA 1.924 54.001 52.037 0.067 0.000 0.631 153 A CB -0.971 18.065 19.000 0.059 0.000 0.822 153 A HN 0.378 nan 8.150 nan 0.000 0.447 154 V N 0.032 119.970 119.914 0.040 0.000 2.427 154 V HA -0.232 3.897 4.120 0.015 0.000 0.248 154 V C 2.377 178.486 176.094 0.025 0.000 1.051 154 V CA 1.805 64.119 62.300 0.023 0.000 1.048 154 V CB -0.776 31.051 31.823 0.007 0.000 0.666 154 V HN 0.560 nan 8.190 nan 0.000 0.456 155 I N 0.357 120.951 120.570 0.039 0.000 2.226 155 I HA -0.274 3.906 4.170 0.015 0.000 0.245 155 I C 2.616 178.767 176.117 0.057 0.000 1.100 155 I CA 2.014 63.342 61.300 0.047 0.000 1.374 155 I CB -0.333 37.701 38.000 0.058 0.000 1.057 155 I HN 0.418 nan 8.210 nan 0.000 0.413 156 E N 1.535 121.773 120.200 0.064 0.000 2.051 156 E HA -0.306 4.053 4.350 0.015 0.000 0.192 156 E C 2.227 178.860 176.600 0.056 0.000 0.991 156 E CA 1.501 57.944 56.400 0.071 0.000 0.799 156 E CB 0.003 29.750 29.700 0.078 0.000 0.748 156 E HN 0.323 nan 8.360 nan 0.000 0.449 157 K N 0.409 120.833 120.400 0.039 0.000 2.026 157 K HA -0.162 4.167 4.320 0.015 0.000 0.208 157 K C 2.160 178.762 176.600 0.004 0.000 1.048 157 K CA 1.719 58.019 56.287 0.021 0.000 0.929 157 K CB -0.175 32.333 32.500 0.013 0.000 0.713 157 K HN 0.177 nan 8.250 nan 0.000 0.439 158 I N 1.115 121.684 120.570 -0.000 0.000 2.127 158 I HA -0.315 3.864 4.170 0.015 0.000 0.241 158 I C 2.157 178.254 176.117 -0.034 0.000 1.075 158 I CA 0.872 62.157 61.300 -0.026 0.000 1.334 158 I CB -0.323 37.667 38.000 -0.017 0.000 1.040 158 I HN 0.206 nan 8.210 nan 0.000 0.405 159 I N 1.178 121.769 120.570 0.035 0.000 2.163 159 I HA -0.275 3.904 4.170 0.015 0.000 0.243 159 I C 2.862 179.033 176.117 0.090 0.000 1.085 159 I CA 1.808 63.176 61.300 0.114 0.000 1.347 159 I CB -1.683 36.420 38.000 0.172 0.000 1.044 159 I HN 0.200 nan 8.210 nan 0.000 0.408 160 A N 0.141 122.999 122.820 0.064 0.000 1.940 160 A HA -0.214 4.115 4.320 0.015 0.000 0.219 160 A C 2.284 179.872 177.584 0.007 0.000 1.176 160 A CA 1.577 53.648 52.037 0.056 0.000 0.631 160 A CB -0.577 18.452 19.000 0.048 0.000 0.814 160 A HN 0.490 nan 8.150 nan 0.000 0.446 161 E N -0.579 119.595 120.200 -0.042 0.000 2.047 161 E HA -0.083 4.276 4.350 0.015 0.000 0.191 161 E C 2.314 178.812 176.600 -0.169 0.000 0.987 161 E CA 0.959 57.309 56.400 -0.085 0.000 0.799 161 E CB -0.206 29.440 29.700 -0.090 0.000 0.752 161 E HN 0.619 nan 8.360 nan 0.000 0.449 162 A N 0.391 123.008 122.820 -0.339 0.000 1.930 162 A HA 0.019 4.348 4.320 0.015 0.000 0.215 162 A C 0.418 177.635 177.584 -0.613 0.000 1.176 162 A CA 0.796 52.413 52.037 -0.699 0.000 0.632 162 A CB 0.104 18.295 19.000 -1.349 0.000 0.819 162 A HN 0.091 nan 8.150 nan 0.000 0.445 163 F N -1.377 118.614 119.950 0.069 0.000 2.551 163 F HA 0.668 5.204 4.527 0.015 0.000 0.316 163 F C 0.421 176.272 175.800 0.086 0.000 1.089 163 F CA -1.506 56.567 58.000 0.121 0.000 0.915 163 F CB 1.359 40.459 39.000 0.168 0.000 1.186 163 F HN 0.110 nan 8.300 nan 0.000 0.456 164 A N 3.309 126.301 122.820 0.285 0.000 2.477 164 A HA 0.411 4.740 4.320 0.015 0.000 0.246 164 A C -1.744 175.922 177.584 0.136 0.000 1.078 164 A CA -1.042 51.080 52.037 0.143 0.000 0.770 164 A CB -0.090 18.938 19.000 0.048 0.000 1.011 164 A HN 0.611 nan 8.150 nan 0.000 0.494 165 P HA -0.196 nan 4.420 nan 0.000 0.222 165 P C 1.119 178.445 177.300 0.043 0.000 1.142 165 P CA 1.573 64.719 63.100 0.077 0.000 0.788 165 P CB 0.171 31.910 31.700 0.065 0.000 0.767 166 E N -1.895 118.289 120.200 -0.027 0.000 2.371 166 E HA -0.167 4.192 4.350 0.015 0.000 0.194 166 E C 1.424 178.020 176.600 -0.008 0.000 1.012 166 E CA 0.673 57.030 56.400 -0.072 0.000 0.860 166 E CB -0.663 28.916 29.700 -0.201 0.000 0.811 166 E HN 0.258 nan 8.360 nan 0.000 0.502 167 Y N 1.744 121.946 120.300 -0.162 0.000 2.259 167 Y HA 0.248 4.807 4.550 0.015 0.000 0.285 167 Y C 0.580 176.499 175.900 0.033 0.000 1.130 167 Y CA 0.343 58.473 58.100 0.050 0.000 1.144 167 Y CB 0.346 38.866 38.460 0.100 0.000 1.093 167 Y HN -0.206 nan 8.280 nan 0.000 0.507 168 V N 1.610 121.407 119.914 -0.196 0.000 2.531 168 V HA 0.805 4.934 4.120 0.015 0.000 0.301 168 V C -0.813 175.296 176.094 0.026 0.000 1.034 168 V CA -0.469 61.666 62.300 -0.276 0.000 0.865 168 V CB 0.745 32.173 31.823 -0.658 0.000 0.995 168 V HN 0.426 nan 8.190 nan 0.000 0.424 169 A N 3.943 126.795 122.820 0.053 0.000 2.515 169 A HA 0.900 5.229 4.320 0.015 0.000 0.298 169 A C -1.240 176.416 177.584 0.120 0.000 1.059 169 A CA -0.591 51.511 52.037 0.108 0.000 0.698 169 A CB 2.088 21.152 19.000 0.108 0.000 1.289 169 A HN 0.612 nan 8.150 nan 0.000 0.404 170 V N 2.290 122.277 119.914 0.122 0.000 2.472 170 V HA 0.460 4.589 4.120 0.015 0.000 0.290 170 V C -0.397 175.770 176.094 0.121 0.000 1.037 170 V CA -0.160 62.212 62.300 0.120 0.000 0.908 170 V CB 1.331 33.218 31.823 0.107 0.000 0.985 170 V HN 0.665 nan 8.190 nan 0.000 0.454 171 I N 4.748 125.394 120.570 0.128 0.000 2.495 171 I HA 0.311 4.491 4.170 0.015 0.000 0.277 171 I C 0.069 176.223 176.117 0.062 0.000 1.045 171 I CA -0.365 61.000 61.300 0.108 0.000 1.135 171 I CB 1.377 39.450 38.000 0.122 0.000 1.241 171 I HN 0.613 nan 8.210 nan 0.000 0.469 172 Q N 4.201 124.035 119.800 0.057 0.000 2.337 172 Q HA 0.507 4.856 4.340 0.015 0.000 0.270 172 Q C 0.345 176.126 176.000 -0.365 0.000 1.002 172 Q CA 0.021 55.819 55.803 -0.009 0.000 0.888 172 Q CB 1.535 30.370 28.738 0.162 0.000 1.222 172 Q HN 0.842 nan 8.270 nan 0.000 0.400 173 G N 0.371 108.786 108.800 -0.641 0.000 2.506 173 G HA2 0.554 4.523 3.960 0.015 0.000 0.292 173 G HA3 0.554 4.523 3.960 0.015 0.000 0.292 173 G C -0.997 173.525 174.900 -0.630 0.000 1.425 173 G CA -0.263 44.121 45.100 -1.194 0.000 0.788 173 G HN 0.650 nan 8.290 nan 0.000 0.490 174 G N -1.049 107.518 108.800 -0.389 0.000 2.890 174 G HA2 0.489 4.458 3.960 0.015 0.000 0.189 174 G HA3 0.489 4.458 3.960 0.015 0.000 0.189 174 G C 0.895 175.801 174.900 0.010 0.000 1.342 174 G CA -0.302 44.781 45.100 -0.028 0.000 1.026 174 G HN 0.509 nan 8.290 nan 0.000 0.579 175 R N 0.179 120.711 120.500 0.053 0.000 2.096 175 R HA -0.081 4.268 4.340 0.015 0.000 0.240 175 R C 1.887 178.217 176.300 0.051 0.000 1.139 175 R CA 1.654 57.786 56.100 0.052 0.000 0.952 175 R CB -0.911 29.419 30.300 0.050 0.000 0.854 175 R HN 0.480 nan 8.270 nan 0.000 0.436 176 D N 0.841 121.273 120.400 0.054 0.000 2.104 176 D HA -0.137 4.512 4.640 0.015 0.000 0.194 176 D C 1.899 178.238 176.300 0.066 0.000 0.994 176 D CA 1.197 55.231 54.000 0.057 0.000 0.830 176 D CB -0.150 40.684 40.800 0.057 0.000 0.959 176 D HN 0.218 nan 8.370 nan 0.000 0.452 177 E N 0.284 120.507 120.200 0.037 0.000 2.110 177 E HA -0.131 4.228 4.350 0.015 0.000 0.193 177 E C 1.728 178.377 176.600 0.082 0.000 0.988 177 E CA 0.716 57.140 56.400 0.039 0.000 0.804 177 E CB -0.301 29.350 29.700 -0.081 0.000 0.745 177 E HN 0.169 nan 8.360 nan 0.000 0.458 178 N N 0.017 118.762 118.700 0.075 0.000 2.080 178 N HA -0.138 4.611 4.740 0.015 0.000 0.189 178 N C 1.604 177.172 175.510 0.097 0.000 1.036 178 N CA 1.834 54.960 53.050 0.127 0.000 0.846 178 N CB -0.322 38.242 38.487 0.128 0.000 1.015 178 N HN 0.150 nan 8.380 nan 0.000 0.423 179 S N -1.224 114.520 115.700 0.074 0.000 2.400 179 S HA -0.225 4.254 4.470 0.015 0.000 0.232 179 S C 2.012 176.641 174.600 0.049 0.000 1.025 179 S CA 1.449 59.679 58.200 0.050 0.000 0.993 179 S CB -0.805 62.420 63.200 0.043 0.000 0.808 179 S HN 0.602 nan 8.310 nan 0.000 0.478 180 H N 1.700 120.759 119.070 -0.017 0.000 2.326 180 H HA 0.174 4.739 4.556 0.015 0.000 0.301 180 H C 1.859 177.134 175.328 -0.088 0.000 1.081 180 H CA 1.779 57.800 56.048 -0.046 0.000 1.334 180 H CB -0.534 29.203 29.762 -0.042 0.000 1.385 180 H HN 0.352 nan 8.280 nan 0.000 0.504 181 L N -0.121 120.976 121.223 -0.210 0.000 2.083 181 L HA -0.170 4.180 4.340 0.015 0.000 0.209 181 L C 2.458 179.191 176.870 -0.229 0.000 1.083 181 L CA 0.988 55.635 54.840 -0.321 0.000 0.752 181 L CB -0.373 41.412 42.059 -0.457 0.000 0.899 181 L HN 0.330 nan 8.230 nan 0.000 0.433 182 L N -0.476 120.679 121.223 -0.112 0.000 2.265 182 L HA -0.157 4.192 4.340 0.015 0.000 0.215 182 L C 2.534 179.402 176.870 -0.003 0.000 1.117 182 L CA 1.246 56.086 54.840 -0.000 0.000 0.782 182 L CB -0.414 41.666 42.059 0.036 0.000 0.914 182 L HN 0.416 nan 8.230 nan 0.000 0.441 183 S N -1.106 114.534 115.700 -0.100 0.000 2.558 183 S HA 0.140 4.619 4.470 0.015 0.000 0.217 183 S C 0.723 175.223 174.600 -0.166 0.000 0.975 183 S CA -0.325 57.846 58.200 -0.048 0.000 0.912 183 S CB -0.199 62.954 63.200 -0.078 0.000 0.776 183 S HN 0.206 nan 8.310 nan 0.000 0.526 184 L N 1.427 122.388 121.223 -0.436 0.000 2.421 184 L HA 0.425 4.774 4.340 0.015 0.000 0.263 184 L C -2.333 174.028 176.870 -0.848 0.000 1.122 184 L CA -2.673 51.656 54.840 -0.852 0.000 0.804 184 L CB 0.461 41.607 42.059 -1.523 0.000 1.150 184 L HN -0.085 nan 8.230 nan 0.000 0.457 185 P HA 0.069 nan 4.420 nan 0.000 0.238 185 P C -0.501 176.797 177.300 -0.002 0.000 1.714 185 P CA 0.009 62.811 63.100 -0.497 0.000 0.908 185 P CB -0.520 31.055 31.700 -0.208 0.000 1.893 186 F N 1.004 120.978 119.950 0.041 0.000 2.539 186 F HA -0.006 4.530 4.527 0.015 0.000 0.340 186 F C 1.773 177.622 175.800 0.082 0.000 1.185 186 F CA 0.859 58.966 58.000 0.177 0.000 1.333 186 F CB 0.462 39.546 39.000 0.140 0.000 1.152 186 F HN 0.097 nan 8.300 nan 0.000 0.602 187 D N 0.849 121.431 120.400 0.303 0.000 2.360 187 D HA 0.049 4.698 4.640 0.015 0.000 0.210 187 D C -0.497 175.904 176.300 0.169 0.000 1.047 187 D CA 0.817 54.928 54.000 0.185 0.000 0.854 187 D CB 0.458 41.332 40.800 0.124 0.000 0.936 187 D HN 0.225 nan 8.370 nan 0.000 0.514 188 F N 0.662 120.619 119.950 0.011 0.000 2.669 188 F HA 0.334 4.870 4.527 0.015 0.000 0.315 188 F C -2.099 173.672 175.800 -0.048 0.000 1.109 188 F CA -0.878 57.020 58.000 -0.171 0.000 1.028 188 F CB 1.156 39.956 39.000 -0.334 0.000 1.287 188 F HN -0.347 nan 8.300 nan 0.000 0.452 189 I N 6.077 126.122 120.570 -0.876 0.000 2.447 189 I HA 0.355 4.534 4.170 0.015 0.000 0.287 189 I C -1.508 174.153 176.117 -0.760 0.000 1.023 189 I CA -0.702 60.251 61.300 -0.578 0.000 1.083 189 I CB 1.995 39.776 38.000 -0.365 0.000 1.245 189 I HN 0.545 nan 8.210 nan 0.000 0.434 190 F N 7.756 127.435 119.950 -0.451 0.000 2.375 190 F HA 0.526 5.062 4.527 0.015 0.000 0.361 190 F C -1.164 174.528 175.800 -0.180 0.000 1.117 190 F CA -0.687 57.151 58.000 -0.269 0.000 1.037 190 F CB 0.919 39.939 39.000 0.034 0.000 1.192 190 F HN 0.322 nan 8.300 nan 0.000 0.452 191 F N 5.141 124.850 119.950 -0.401 0.000 2.507 191 F HA 0.617 5.154 4.527 0.015 0.000 0.325 191 F C -1.025 174.636 175.800 -0.232 0.000 1.116 191 F CA -0.273 57.575 58.000 -0.252 0.000 0.930 191 F CB 1.719 40.557 39.000 -0.271 0.000 1.146 191 F HN 0.274 nan 8.300 nan 0.000 0.447 192 T N 4.693 118.652 114.554 -0.991 0.000 2.812 192 T HA 0.800 5.159 4.350 0.015 0.000 0.282 192 T C -0.135 173.856 174.700 -1.181 0.000 0.990 192 T CA -0.234 61.419 62.100 -0.744 0.000 0.960 192 T CB 1.171 69.918 68.868 -0.201 0.000 0.948 192 T HN 1.127 nan 8.240 nan 0.000 0.438 193 G N 1.871 110.215 108.800 -0.760 0.000 2.404 193 G HA2 0.434 4.403 3.960 0.015 0.000 0.253 193 G HA3 0.434 4.403 3.960 0.015 0.000 0.253 193 G C -0.817 174.087 174.900 0.008 0.000 1.253 193 G CA -0.366 44.506 45.100 -0.379 0.000 0.917 193 G HN 0.914 nan 8.290 nan 0.000 0.480 194 S N 0.540 116.329 115.700 0.147 0.000 2.601 194 S HA 0.590 5.069 4.470 0.015 0.000 0.271 194 S C -1.498 173.172 174.600 0.117 0.000 1.305 194 S CA -0.506 57.737 58.200 0.073 0.000 1.022 194 S CB 2.160 65.373 63.200 0.022 0.000 0.940 194 S HN 0.296 nan 8.310 nan 0.000 0.525 195 P HA -0.151 nan 4.420 nan 0.000 0.214 195 P C 1.106 178.397 177.300 -0.015 0.000 1.169 195 P CA 1.345 64.453 63.100 0.013 0.000 0.908 195 P CB -0.105 31.595 31.700 -0.001 0.000 0.791 196 N N -0.839 117.853 118.700 -0.014 0.000 2.149 196 N HA -0.122 4.627 4.740 0.015 0.000 0.188 196 N C 1.715 177.185 175.510 -0.067 0.000 1.019 196 N CA 1.050 54.080 53.050 -0.035 0.000 0.857 196 N CB -1.148 37.327 38.487 -0.020 0.000 0.997 196 N HN 0.084 nan 8.380 nan 0.000 0.426 197 V N -0.032 119.849 119.914 -0.054 0.000 3.129 197 V HA 0.172 4.301 4.120 0.015 0.000 0.259 197 V C 1.868 177.701 176.094 -0.435 0.000 1.116 197 V CA 1.570 63.779 62.300 -0.151 0.000 1.127 197 V CB -0.559 31.242 31.823 -0.037 0.000 0.742 197 V HN 0.221 nan 8.190 nan 0.000 0.474 198 G N 0.455 109.049 108.800 -0.344 0.000 2.422 198 G HA2 -0.237 3.732 3.960 0.015 0.000 0.218 198 G HA3 -0.237 3.732 3.960 0.015 0.000 0.218 198 G C 1.575 176.281 174.900 -0.324 0.000 1.146 198 G CA 0.977 45.818 45.100 -0.432 0.000 0.769 198 G HN 0.554 nan 8.290 nan 0.000 0.547 199 K N -0.037 120.239 120.400 -0.208 0.000 2.097 199 K HA -0.008 4.321 4.320 0.015 0.000 0.206 199 K C 2.513 179.008 176.600 -0.176 0.000 1.049 199 K CA 0.978 57.168 56.287 -0.161 0.000 0.933 199 K CB -0.235 32.198 32.500 -0.111 0.000 0.717 199 K HN 0.221 nan 8.250 nan 0.000 0.442 200 V N 0.928 120.722 119.914 -0.201 0.000 2.358 200 V HA -0.194 3.935 4.120 0.015 0.000 0.246 200 V C 2.214 178.179 176.094 -0.215 0.000 1.047 200 V CA 1.368 63.561 62.300 -0.179 0.000 1.035 200 V CB -0.190 31.537 31.823 -0.160 0.000 0.658 200 V HN 0.081 nan 8.190 nan 0.000 0.452 201 V N -0.663 119.045 119.914 -0.344 0.000 2.358 201 V HA -0.299 3.830 4.120 0.015 0.000 0.246 201 V C 2.254 178.201 176.094 -0.246 0.000 1.047 201 V CA 2.453 64.542 62.300 -0.353 0.000 1.035 201 V CB -0.475 30.962 31.823 -0.644 0.000 0.658 201 V HN 0.517 nan 8.190 nan 0.000 0.452 202 M N -0.613 118.842 119.600 -0.241 0.000 2.200 202 M HA -0.193 4.296 4.480 0.015 0.000 0.265 202 M C 2.325 178.544 176.300 -0.136 0.000 1.066 202 M CA 1.682 56.872 55.300 -0.183 0.000 1.127 202 M CB -0.189 32.308 32.600 -0.172 0.000 1.379 202 M HN 0.359 nan 8.290 nan 0.000 0.420 203 Q N -0.065 119.658 119.800 -0.128 0.000 2.124 203 Q HA -0.173 4.176 4.340 0.015 0.000 0.202 203 Q C 1.800 177.746 176.000 -0.090 0.000 0.977 203 Q CA 1.690 57.432 55.803 -0.101 0.000 0.850 203 Q CB -0.088 28.593 28.738 -0.094 0.000 0.901 203 Q HN 0.651 nan 8.270 nan 0.000 0.429 204 A N 0.841 123.610 122.820 -0.085 0.000 1.873 204 A HA -0.081 4.248 4.320 0.015 0.000 0.215 204 A C 2.303 179.879 177.584 -0.013 0.000 1.186 204 A CA 1.620 53.628 52.037 -0.048 0.000 0.616 204 A CB -0.926 18.055 19.000 -0.032 0.000 0.823 204 A HN 0.533 nan 8.150 nan 0.000 0.442 205 A N -0.048 122.751 122.820 -0.035 0.000 1.940 205 A HA 0.116 4.445 4.320 0.015 0.000 0.219 205 A C 2.484 180.055 177.584 -0.022 0.000 1.176 205 A CA 2.139 54.167 52.037 -0.014 0.000 0.631 205 A CB -1.024 17.919 19.000 -0.095 0.000 0.814 205 A HN 1.111 nan 8.150 nan 0.000 0.446 206 A N 0.226 123.007 122.820 -0.065 0.000 1.917 206 A HA -0.224 4.105 4.320 0.015 0.000 0.219 206 A C 2.024 179.551 177.584 -0.094 0.000 1.182 206 A CA 1.900 53.893 52.037 -0.073 0.000 0.633 206 A CB -0.503 18.448 19.000 -0.082 0.000 0.819 206 A HN 0.586 nan 8.150 nan 0.000 0.448 207 K N -1.186 119.122 120.400 -0.153 0.000 2.442 207 K HA -0.087 4.243 4.320 0.015 0.000 0.198 207 K C 0.514 176.840 176.600 -0.456 0.000 1.042 207 K CA 1.099 57.207 56.287 -0.299 0.000 0.958 207 K CB -0.112 32.165 32.500 -0.371 0.000 0.766 207 K HN 0.656 nan 8.250 nan 0.000 0.474 208 H N -0.157 118.897 119.070 -0.027 0.000 2.767 208 H HA 0.222 4.787 4.556 0.015 0.000 0.260 208 H C -0.087 175.237 175.328 -0.006 0.000 1.172 208 H CA -0.193 55.849 56.048 -0.011 0.000 1.048 208 H CB 0.345 30.108 29.762 0.002 0.000 1.697 208 H HN -0.001 nan 8.280 nan 0.000 0.606 209 L N 1.976 123.230 121.223 0.051 0.000 3.739 209 L HA -0.195 4.154 4.340 0.015 0.000 0.442 209 L C -0.474 176.418 176.870 0.038 0.000 1.241 209 L CA 0.572 55.428 54.840 0.027 0.000 0.819 209 L CB -1.868 40.206 42.059 0.025 0.000 1.679 209 L HN 0.196 nan 8.230 nan 0.000 0.889 210 T N 0.517 115.091 114.554 0.034 0.000 2.743 210 T HA 0.472 4.831 4.350 0.015 0.000 0.293 210 T C -1.882 172.758 174.700 -0.100 0.000 0.945 210 T CA -1.135 60.965 62.100 -0.001 0.000 1.030 210 T CB 1.294 70.184 68.868 0.036 0.000 0.912 210 T HN 0.051 nan 8.240 nan 0.000 0.483 211 P HA 0.398 nan 4.420 nan 0.000 0.272 211 P C -0.871 176.179 177.300 -0.417 0.000 1.230 211 P CA -0.488 62.509 63.100 -0.171 0.000 0.788 211 P CB 0.635 32.269 31.700 -0.110 0.000 0.949 212 V N 2.192 121.872 119.914 -0.390 0.000 2.888 212 V HA 0.329 4.458 4.120 0.015 0.000 0.309 212 V C -0.719 175.104 176.094 -0.453 0.000 1.114 212 V CA -0.748 61.222 62.300 -0.549 0.000 0.940 212 V CB 2.731 34.344 31.823 -0.349 0.000 1.021 212 V HN 0.184 nan 8.190 nan 0.000 0.426 213 V N 6.571 126.127 119.914 -0.598 0.000 2.448 213 V HA 0.562 4.691 4.120 0.015 0.000 0.295 213 V C -0.581 175.185 176.094 -0.548 0.000 1.025 213 V CA -0.483 61.522 62.300 -0.492 0.000 0.859 213 V CB 1.750 33.249 31.823 -0.541 0.000 0.988 213 V HN 0.637 nan 8.190 nan 0.000 0.431 214 L N 4.994 125.997 121.223 -0.368 0.000 2.342 214 L HA 0.592 4.941 4.340 0.015 0.000 0.276 214 L C -0.212 176.522 176.870 -0.227 0.000 0.997 214 L CA -0.506 54.205 54.840 -0.216 0.000 0.838 214 L CB 1.709 43.707 42.059 -0.101 0.000 1.224 214 L HN 0.489 nan 8.230 nan 0.000 0.416 215 E N 5.463 125.511 120.200 -0.253 0.000 2.035 215 E HA 0.474 4.833 4.350 0.015 0.000 0.271 215 E C -0.420 176.123 176.600 -0.095 0.000 0.953 215 E CA -0.153 56.150 56.400 -0.162 0.000 0.777 215 E CB 1.967 31.628 29.700 -0.065 0.000 1.104 215 E HN 0.533 nan 8.360 nan 0.000 0.408 216 L N 0.298 121.481 121.223 -0.067 0.000 2.755 216 L HA 0.727 5.076 4.340 0.015 0.000 0.243 216 L C 1.053 177.910 176.870 -0.022 0.000 1.579 216 L CA -0.894 53.933 54.840 -0.022 0.000 1.669 216 L CB 0.510 42.570 42.059 0.002 0.000 2.294 216 L HN 0.455 nan 8.230 nan 0.000 0.588 217 G N -2.162 106.631 108.800 -0.012 0.000 3.247 217 G HA2 0.725 4.694 3.960 0.015 0.000 0.226 217 G HA3 0.725 4.694 3.960 0.015 0.000 0.226 217 G C -0.747 174.165 174.900 0.019 0.000 1.220 217 G CA -0.292 44.810 45.100 0.005 0.000 0.875 217 G HN 0.982 nan 8.290 nan 0.000 0.606 218 G N -1.203 107.622 108.800 0.042 0.000 2.278 218 G HA2 0.313 4.282 3.960 0.015 0.000 0.265 218 G HA3 0.313 4.282 3.960 0.015 0.000 0.265 218 G C -1.619 173.328 174.900 0.079 0.000 1.329 218 G CA -0.662 44.476 45.100 0.064 0.000 1.017 218 G HN 0.638 nan 8.290 nan 0.000 0.472 219 K N 0.016 120.469 120.400 0.088 0.000 2.521 219 K HA 0.526 4.855 4.320 0.015 0.000 0.248 219 K C -0.589 176.102 176.600 0.151 0.000 0.978 219 K CA -0.531 55.834 56.287 0.130 0.000 0.947 219 K CB 1.476 34.016 32.500 0.067 0.000 1.165 219 K HN 0.620 nan 8.250 nan 0.000 0.445 220 C N 4.264 123.591 119.300 0.045 0.000 2.629 220 C HA 0.231 4.700 4.460 0.015 0.000 0.410 220 C C -1.861 172.984 174.990 -0.241 0.000 1.339 220 C CA -1.426 57.542 59.018 -0.083 0.000 1.810 220 C CB -0.917 26.747 27.740 -0.126 0.000 2.549 220 C HN 0.557 nan 8.230 nan 0.000 0.589 221 P HA 0.385 nan 4.420 nan 0.000 0.279 221 P C -0.758 176.457 177.300 -0.143 0.000 1.239 221 P CA -0.310 62.480 63.100 -0.516 0.000 0.789 221 P CB 0.589 32.211 31.700 -0.130 0.000 0.933 222 L N 4.087 125.249 121.223 -0.101 0.000 2.318 222 L HA 0.499 4.849 4.340 0.015 0.000 0.277 222 L C -0.865 176.100 176.870 0.157 0.000 1.008 222 L CA -0.612 54.307 54.840 0.133 0.000 0.846 222 L CB 0.225 42.325 42.059 0.069 0.000 1.220 222 L HN 0.248 nan 8.230 nan 0.000 0.423 223 I N 5.522 126.242 120.570 0.250 0.000 2.321 223 I HA 0.313 4.492 4.170 0.015 0.000 0.291 223 I C -0.554 175.744 176.117 0.301 0.000 0.998 223 I CA -0.749 60.718 61.300 0.278 0.000 1.227 223 I CB 1.796 39.912 38.000 0.194 0.000 1.368 223 I HN 0.222 nan 8.210 nan 0.000 0.466 224 V N 7.517 127.614 119.914 0.305 0.000 2.334 224 V HA 0.342 4.471 4.120 0.015 0.000 0.281 224 V C 0.356 176.588 176.094 0.229 0.000 1.016 224 V CA -0.560 61.877 62.300 0.228 0.000 0.832 224 V CB 1.272 33.159 31.823 0.107 0.000 0.999 224 V HN 0.521 nan 8.190 nan 0.000 0.439 225 L N 6.612 127.956 121.223 0.203 0.000 2.464 225 L HA 0.225 4.574 4.340 0.015 0.000 0.264 225 L C -1.046 175.818 176.870 -0.010 0.000 1.199 225 L CA -1.372 53.541 54.840 0.121 0.000 0.818 225 L CB 0.692 42.805 42.059 0.090 0.000 1.102 225 L HN 0.377 nan 8.230 nan 0.000 0.473 226 P HA -0.190 nan 4.420 nan 0.000 0.216 226 P C 0.511 177.747 177.300 -0.107 0.000 1.150 226 P CA 1.274 64.232 63.100 -0.235 0.000 0.843 226 P CB 0.012 31.453 31.700 -0.432 0.000 0.787 227 D N -1.545 118.815 120.400 -0.066 0.000 2.342 227 D HA 0.139 4.788 4.640 0.015 0.000 0.221 227 D C 0.364 176.669 176.300 0.007 0.000 1.101 227 D CA -0.382 53.599 54.000 -0.030 0.000 0.837 227 D CB -0.769 40.014 40.800 -0.028 0.000 0.938 227 D HN 0.000 nan 8.370 nan 0.000 0.508 228 A N 0.596 123.434 122.820 0.031 0.000 2.483 228 A HA 0.148 4.477 4.320 0.015 0.000 0.238 228 A C 0.279 177.903 177.584 0.067 0.000 1.070 228 A CA -0.285 51.801 52.037 0.082 0.000 0.770 228 A CB 0.213 19.292 19.000 0.132 0.000 1.008 228 A HN 0.160 nan 8.150 nan 0.000 0.497 229 D N 2.354 122.808 120.400 0.090 0.000 2.359 229 D HA 0.144 4.793 4.640 0.015 0.000 0.250 229 D C 1.054 177.401 176.300 0.078 0.000 1.264 229 D CA 0.031 54.076 54.000 0.074 0.000 0.911 229 D CB 0.181 41.028 40.800 0.078 0.000 1.056 229 D HN 0.450 nan 8.370 nan 0.000 0.499 230 L N 2.846 124.094 121.223 0.042 0.000 2.131 230 L HA -0.144 4.205 4.340 0.015 0.000 0.210 230 L C 1.617 178.497 176.870 0.016 0.000 1.092 230 L CA 0.748 55.599 54.840 0.020 0.000 0.759 230 L CB -0.191 41.871 42.059 0.006 0.000 0.903 230 L HN 0.348 nan 8.230 nan 0.000 0.435 231 D N -0.088 120.329 120.400 0.028 0.000 2.084 231 D HA -0.231 4.418 4.640 0.015 0.000 0.196 231 D C 2.082 178.408 176.300 0.043 0.000 0.985 231 D CA 1.101 55.118 54.000 0.028 0.000 0.826 231 D CB -0.236 40.580 40.800 0.027 0.000 0.978 231 D HN 0.340 nan 8.370 nan 0.000 0.456 232 Q N 0.359 120.203 119.800 0.074 0.000 2.096 232 Q HA -0.181 4.168 4.340 0.015 0.000 0.208 232 Q C 1.909 177.989 176.000 0.133 0.000 0.993 232 Q CA 2.229 58.110 55.803 0.129 0.000 0.862 232 Q CB -0.061 28.783 28.738 0.177 0.000 0.915 232 Q HN 0.185 nan 8.270 nan 0.000 0.416 233 T N 0.168 114.756 114.554 0.056 0.000 2.684 233 T HA -0.134 4.225 4.350 0.015 0.000 0.267 233 T C 1.876 176.445 174.700 -0.218 0.000 1.036 233 T CA 1.504 63.455 62.100 -0.249 0.000 1.148 233 T CB -0.339 68.395 68.868 -0.224 0.000 0.863 233 T HN 0.126 nan 8.240 nan 0.000 0.436 234 V N 2.372 122.239 119.914 -0.079 0.000 2.295 234 V HA -0.193 3.936 4.120 0.015 0.000 0.246 234 V C 2.595 178.696 176.094 0.012 0.000 1.049 234 V CA 1.426 63.708 62.300 -0.030 0.000 1.024 234 V CB -0.639 31.185 31.823 0.003 0.000 0.648 234 V HN 0.477 nan 8.190 nan 0.000 0.447 235 N N 0.022 118.742 118.700 0.033 0.000 2.037 235 N HA -0.228 4.522 4.740 0.015 0.000 0.196 235 N C 1.913 177.493 175.510 0.115 0.000 1.034 235 N CA 1.732 54.825 53.050 0.072 0.000 0.861 235 N CB -0.223 38.305 38.487 0.069 0.000 1.039 235 N HN 0.485 nan 8.380 nan 0.000 0.427 236 Q N 0.499 120.357 119.800 0.096 0.000 2.172 236 Q HA 0.028 4.377 4.340 0.015 0.000 0.200 236 Q C 2.458 178.482 176.000 0.040 0.000 0.964 236 Q CA 0.437 56.330 55.803 0.150 0.000 0.855 236 Q CB -0.359 28.523 28.738 0.240 0.000 0.918 236 Q HN 0.429 nan 8.270 nan 0.000 0.444 237 L N -0.055 121.123 121.223 -0.076 0.000 2.017 237 L HA -0.192 4.157 4.340 0.015 0.000 0.208 237 L C 2.487 179.365 176.870 0.012 0.000 1.073 237 L CA 0.963 55.745 54.840 -0.097 0.000 0.745 237 L CB -0.437 41.560 42.059 -0.103 0.000 0.894 237 L HN 0.213 nan 8.230 nan 0.000 0.432 238 M N -1.229 118.463 119.600 0.153 0.000 2.082 238 M HA -0.272 4.217 4.480 0.015 0.000 0.258 238 M C 2.392 178.874 176.300 0.302 0.000 1.069 238 M CA 1.962 57.446 55.300 0.307 0.000 1.102 238 M CB -1.118 31.612 32.600 0.217 0.000 1.336 238 M HN 0.235 nan 8.290 nan 0.000 0.404 239 F N 0.810 120.807 119.950 0.078 0.000 2.039 239 F HA -0.001 4.535 4.527 0.015 0.000 0.294 239 F C 2.314 178.137 175.800 0.038 0.000 1.130 239 F CA 1.820 59.858 58.000 0.064 0.000 1.189 239 F CB -1.223 37.805 39.000 0.047 0.000 0.983 239 F HN 0.137 nan 8.300 nan 0.000 0.471 240 G N -0.010 108.588 108.800 -0.335 0.000 2.433 240 G HA2 -0.303 3.666 3.960 0.015 0.000 0.216 240 G HA3 -0.303 3.666 3.960 0.015 0.000 0.216 240 G C 1.669 176.365 174.900 -0.339 0.000 1.186 240 G CA 1.074 45.893 45.100 -0.468 0.000 0.779 240 G HN 0.302 nan 8.290 nan 0.000 0.543 241 K N 0.203 120.391 120.400 -0.353 0.000 2.057 241 K HA 0.083 4.412 4.320 0.015 0.000 0.206 241 K C 1.893 178.160 176.600 -0.555 0.000 1.050 241 K CA 0.941 56.896 56.287 -0.553 0.000 0.935 241 K CB -0.493 31.451 32.500 -0.927 0.000 0.715 241 K HN 0.331 nan 8.250 nan 0.000 0.439 242 F N -0.030 119.890 119.950 -0.050 0.000 2.717 242 F HA 0.313 4.848 4.527 0.014 0.000 0.295 242 F C 0.956 176.742 175.800 -0.023 0.000 1.117 242 F CA -0.702 57.282 58.000 -0.025 0.000 1.361 242 F CB -0.224 38.776 39.000 0.001 0.000 1.112 242 F HN -0.125 nan 8.300 nan 0.000 0.594 243 I N 1.657 122.277 120.570 0.083 0.000 2.775 243 I HA -0.148 4.031 4.170 0.015 0.000 0.290 243 I C 0.942 177.071 176.117 0.021 0.000 1.203 243 I CA 0.377 61.714 61.300 0.062 0.000 1.433 243 I CB 0.174 38.183 38.000 0.016 0.000 1.354 243 I HN 0.317 nan 8.210 nan 0.000 0.579 244 N N 4.675 123.386 118.700 0.019 0.000 2.721 244 N HA -0.259 4.490 4.740 0.015 0.000 0.249 244 N C 0.270 175.766 175.510 -0.023 0.000 1.072 244 N CA 1.314 54.340 53.050 -0.039 0.000 0.710 244 N CB -1.001 37.398 38.487 -0.147 0.000 0.993 244 N HN 0.787 nan 8.380 nan 0.000 0.547 245 S N -2.791 112.930 115.700 0.034 0.000 3.521 245 S HA -0.153 4.327 4.470 0.015 0.000 0.328 245 S C 1.332 175.934 174.600 0.003 0.000 1.165 245 S CA 1.597 59.833 58.200 0.059 0.000 0.941 245 S CB -1.855 61.380 63.200 0.059 0.000 0.951 245 S HN 1.845 nan 8.310 nan 0.000 0.539 246 G N 0.135 108.894 108.800 -0.068 0.000 2.162 246 G HA2 -0.338 3.631 3.960 0.015 0.000 0.260 246 G HA3 -0.338 3.631 3.960 0.015 0.000 0.260 246 G C -0.078 174.591 174.900 -0.385 0.000 0.976 246 G CA 0.519 45.513 45.100 -0.178 0.000 0.655 246 G HN 0.697 nan 8.290 nan 0.000 0.533 247 Q N 1.222 120.755 119.800 -0.445 0.000 3.170 247 Q HA 0.381 4.730 4.340 0.015 0.000 0.346 247 Q C 0.386 175.890 176.000 -0.827 0.000 1.333 247 Q CA 0.417 55.609 55.803 -1.018 0.000 0.958 247 Q CB 0.177 28.734 28.738 -0.302 0.000 1.600 247 Q HN 0.441 nan 8.270 nan 0.000 0.482 251 A N 2.495 125.369 122.820 0.089 0.000 2.445 251 A HA 0.611 4.940 4.320 0.015 0.000 0.242 251 A C -2.383 175.274 177.584 0.121 0.000 1.075 251 A CA -0.766 51.286 52.037 0.025 0.000 0.777 251 A CB -0.565 18.386 19.000 -0.082 0.000 1.013 251 A HN 0.206 nan 8.150 nan 0.000 0.493 252 P HA 0.026 nan 4.420 nan 0.000 0.264 252 P C 0.194 177.480 177.300 -0.023 0.000 1.229 252 P CA 0.140 63.284 63.100 0.072 0.000 0.780 252 P CB 0.580 32.271 31.700 -0.015 0.000 0.808 253 D N 2.967 123.369 120.400 0.002 0.000 2.194 253 D HA -0.099 4.550 4.640 0.015 0.000 0.204 253 D C -0.077 176.299 176.300 0.125 0.000 0.964 253 D CA 1.098 55.141 54.000 0.071 0.000 0.846 253 D CB 0.359 41.258 40.800 0.165 0.000 0.962 253 D HN 0.444 nan 8.370 nan 0.000 0.490 254 Y N -1.456 118.834 120.300 -0.017 0.000 2.609 254 Y HA 0.505 5.064 4.550 0.014 0.000 0.336 254 Y C -1.718 174.187 175.900 0.009 0.000 1.129 254 Y CA -1.600 56.476 58.100 -0.041 0.000 1.040 254 Y CB 0.757 39.159 38.460 -0.097 0.000 1.310 254 Y HN -0.220 nan 8.280 nan 0.000 0.460 255 L N 3.421 124.708 121.223 0.108 0.000 2.282 255 L HA 0.517 4.866 4.340 0.015 0.000 0.288 255 L C -1.808 175.221 176.870 0.265 0.000 1.033 255 L CA -0.739 54.157 54.840 0.093 0.000 0.807 255 L CB 0.859 42.949 42.059 0.053 0.000 1.209 255 L HN 0.719 nan 8.230 nan 0.000 0.423 256 Y N 5.891 126.276 120.300 0.142 0.000 2.555 256 Y HA 0.557 5.117 4.550 0.016 0.000 0.326 256 Y C -1.131 174.992 175.900 0.372 0.000 0.984 256 Y CA -1.055 57.218 58.100 0.288 0.000 1.298 256 Y CB 1.375 40.060 38.460 0.375 0.000 1.094 256 Y HN 0.442 nan 8.280 nan 0.000 0.500 257 V N 5.845 125.953 119.914 0.323 0.000 2.715 257 V HA 0.417 4.546 4.120 0.015 0.000 0.310 257 V C -0.418 175.416 176.094 -0.434 0.000 1.054 257 V CA -0.681 61.643 62.300 0.040 0.000 0.928 257 V CB 1.562 33.401 31.823 0.026 0.000 1.007 257 V HN 0.771 nan 8.190 nan 0.000 0.437 258 H N 4.757 123.331 119.070 -0.826 0.000 2.928 258 H HA 0.019 4.582 4.556 0.011 0.000 0.338 258 H C 0.735 175.766 175.328 -0.495 0.000 1.047 258 H CA 1.271 56.688 56.048 -1.052 0.000 1.435 258 H CB 0.877 30.216 29.762 -0.705 0.000 1.428 258 H HN 0.915 nan 8.280 nan 0.000 0.590 259 Y N 2.804 122.625 120.300 -0.798 0.000 2.256 259 Y HA -0.240 4.314 4.550 0.007 0.000 0.288 259 Y C 2.262 178.037 175.900 -0.208 0.000 1.155 259 Y CA 1.112 58.971 58.100 -0.402 0.000 1.203 259 Y CB -0.630 37.612 38.460 -0.364 0.000 0.980 259 Y HN 0.442 nan 8.280 nan 0.000 0.530 260 S N -0.972 114.148 115.700 -0.965 0.000 2.603 260 S HA 0.025 4.504 4.470 0.015 0.000 0.229 260 S C 1.233 175.718 174.600 -0.192 0.000 0.972 260 S CA 0.716 58.577 58.200 -0.565 0.000 0.935 260 S CB -0.189 62.711 63.200 -0.500 0.000 0.769 260 S HN 0.327 nan 8.310 nan 0.000 0.536 261 V N -0.020 119.813 119.914 -0.136 0.000 3.392 261 V HA 0.301 4.430 4.120 0.015 0.000 0.294 261 V C 1.840 177.903 176.094 -0.052 0.000 1.561 261 V CA -0.051 62.205 62.300 -0.073 0.000 1.056 261 V CB 0.444 32.232 31.823 -0.059 0.000 0.882 261 V HN 0.393 nan 8.190 nan 0.000 0.440 262 K N 0.660 121.025 120.400 -0.058 0.000 2.026 262 K HA -0.223 4.106 4.320 0.015 0.000 0.208 262 K C 1.585 178.177 176.600 -0.013 0.000 1.048 262 K CA 2.281 58.551 56.287 -0.030 0.000 0.929 262 K CB 0.030 32.518 32.500 -0.021 0.000 0.713 262 K HN 0.389 nan 8.250 nan 0.000 0.439 263 D N 0.211 120.605 120.400 -0.010 0.000 2.104 263 D HA -0.141 4.508 4.640 0.015 0.000 0.194 263 D C 1.744 178.041 176.300 -0.005 0.000 0.994 263 D CA 1.493 55.492 54.000 -0.003 0.000 0.830 263 D CB -0.243 40.558 40.800 0.002 0.000 0.959 263 D HN 0.365 nan 8.370 nan 0.000 0.452 264 A N 0.275 123.089 122.820 -0.010 0.000 1.902 264 A HA -0.131 4.198 4.320 0.015 0.000 0.217 264 A C 2.109 179.688 177.584 -0.007 0.000 1.181 264 A CA 1.036 53.068 52.037 -0.009 0.000 0.623 264 A CB -0.701 18.291 19.000 -0.013 0.000 0.818 264 A HN 0.255 nan 8.150 nan 0.000 0.443 265 L N -0.206 121.011 121.223 -0.010 0.000 2.027 265 L HA -0.057 4.292 4.340 0.015 0.000 0.206 265 L C 2.281 179.150 176.870 -0.002 0.000 1.074 265 L CA 1.665 56.499 54.840 -0.010 0.000 0.745 265 L CB -0.529 41.521 42.059 -0.016 0.000 0.898 265 L HN 0.396 nan 8.230 nan 0.000 0.433 266 L N -0.817 120.407 121.223 0.002 0.000 2.131 266 L HA -0.190 4.159 4.340 0.015 0.000 0.210 266 L C 2.498 179.373 176.870 0.009 0.000 1.092 266 L CA 1.055 55.901 54.840 0.010 0.000 0.759 266 L CB -0.507 41.559 42.059 0.011 0.000 0.903 266 L HN 0.317 nan 8.230 nan 0.000 0.435 267 E N 0.491 120.694 120.200 0.005 0.000 2.031 267 E HA -0.202 4.157 4.350 0.015 0.000 0.193 267 E C 2.338 178.941 176.600 0.004 0.000 0.994 267 E CA 1.387 57.789 56.400 0.003 0.000 0.800 267 E CB 0.043 29.744 29.700 0.001 0.000 0.752 267 E HN 0.214 nan 8.360 nan 0.000 0.447 268 R N -0.485 120.018 120.500 0.004 0.000 2.092 268 R HA -0.102 4.247 4.340 0.015 0.000 0.231 268 R C 2.320 178.627 176.300 0.011 0.000 1.119 268 R CA 1.005 57.109 56.100 0.006 0.000 0.970 268 R CB -0.361 29.942 30.300 0.005 0.000 0.864 268 R HN 0.185 nan 8.270 nan 0.000 0.440 269 L N 0.682 121.915 121.223 0.016 0.000 1.961 269 L HA -0.146 4.203 4.340 0.015 0.000 0.210 269 L C 2.295 179.183 176.870 0.030 0.000 1.072 269 L CA 1.731 56.591 54.840 0.034 0.000 0.749 269 L CB -0.734 41.352 42.059 0.045 0.000 0.889 269 L HN 0.061 nan 8.230 nan 0.000 0.432 270 V N -1.214 118.713 119.914 0.022 0.000 2.490 270 V HA -0.259 3.870 4.120 0.015 0.000 0.250 270 V C 2.327 178.417 176.094 -0.008 0.000 1.061 270 V CA 2.118 64.424 62.300 0.009 0.000 1.064 270 V CB -0.791 31.038 31.823 0.010 0.000 0.670 270 V HN 0.756 nan 8.190 nan 0.000 0.461 271 E N 0.497 120.694 120.200 -0.004 0.000 2.077 271 E HA -0.308 4.052 4.350 0.015 0.000 0.193 271 E C 2.407 178.998 176.600 -0.015 0.000 0.989 271 E CA 1.587 57.981 56.400 -0.010 0.000 0.800 271 E CB -0.251 29.446 29.700 -0.005 0.000 0.746 271 E HN 0.624 nan 8.360 nan 0.000 0.452 272 R N -0.056 120.439 120.500 -0.008 0.000 2.092 272 R HA -0.083 4.266 4.340 0.015 0.000 0.231 272 R C 2.268 178.542 176.300 -0.042 0.000 1.119 272 R CA 1.185 57.278 56.100 -0.012 0.000 0.970 272 R CB -0.186 30.120 30.300 0.010 0.000 0.864 272 R HN 0.100 nan 8.270 nan 0.000 0.440 273 V N 1.011 120.886 119.914 -0.064 0.000 2.295 273 V HA -0.284 3.845 4.120 0.015 0.000 0.246 273 V C 2.115 178.134 176.094 -0.126 0.000 1.049 273 V CA 1.999 64.206 62.300 -0.155 0.000 1.024 273 V CB -0.432 31.280 31.823 -0.185 0.000 0.648 273 V HN 0.353 nan 8.190 nan 0.000 0.447 274 K N 0.185 120.539 120.400 -0.077 0.000 2.032 274 K HA -0.216 4.113 4.320 0.015 0.000 0.209 274 K C 2.311 178.879 176.600 -0.054 0.000 1.048 274 K CA 2.151 58.402 56.287 -0.060 0.000 0.927 274 K CB -0.468 32.009 32.500 -0.038 0.000 0.712 274 K HN 0.733 nan 8.250 nan 0.000 0.441 275 T N -1.633 112.894 114.554 -0.045 0.000 2.937 275 T HA -0.013 4.346 4.350 0.015 0.000 0.260 275 T C 1.582 176.258 174.700 -0.040 0.000 1.051 275 T CA 0.741 62.820 62.100 -0.035 0.000 1.141 275 T CB 0.061 68.915 68.868 -0.024 0.000 0.879 275 T HN 0.199 nan 8.240 nan 0.000 0.459 276 E N 0.458 120.628 120.200 -0.050 0.000 2.452 276 E HA 0.287 4.646 4.350 0.015 0.000 0.197 276 E C 0.195 176.752 176.600 -0.071 0.000 1.022 276 E CA 0.153 56.524 56.400 -0.048 0.000 0.890 276 E CB 0.358 30.039 29.700 -0.033 0.000 0.918 276 E HN 0.481 nan 8.360 nan 0.000 0.496 277 L N 1.107 122.266 121.223 -0.107 0.000 2.625 277 L HA 0.240 4.589 4.340 0.015 0.000 0.255 277 L C -2.123 174.680 176.870 -0.112 0.000 1.493 277 L CA -1.023 53.737 54.840 -0.133 0.000 0.796 277 L CB 1.071 42.979 42.059 -0.251 0.000 1.064 277 L HN -0.073 nan 8.230 nan 0.000 0.516 278 P HA -0.022 nan 4.420 nan 0.000 0.217 278 P C 0.367 177.639 177.300 -0.047 0.000 1.154 278 P CA 0.700 63.767 63.100 -0.056 0.000 0.841 278 P CB 0.430 32.106 31.700 -0.040 0.000 0.790 279 E N -0.457 119.719 120.200 -0.040 0.000 2.398 279 E HA 0.054 4.413 4.350 0.015 0.000 0.263 279 E C 1.006 177.588 176.600 -0.029 0.000 1.046 279 E CA -0.230 56.153 56.400 -0.029 0.000 0.908 279 E CB 0.635 30.322 29.700 -0.022 0.000 0.963 279 E HN 0.037 nan 8.360 nan 0.000 0.431 280 I N 2.555 123.113 120.570 -0.019 0.000 2.614 280 I HA -0.216 3.963 4.170 0.015 0.000 0.258 280 I C 0.994 177.107 176.117 -0.008 0.000 1.189 280 I CA 1.016 62.308 61.300 -0.014 0.000 1.462 280 I CB 0.122 38.117 38.000 -0.007 0.000 1.092 280 I HN 0.448 nan 8.210 nan 0.000 0.442 281 N N -1.027 117.669 118.700 -0.006 0.000 2.338 281 N HA 0.075 4.824 4.740 0.015 0.000 0.251 281 N C 0.886 176.395 175.510 -0.001 0.000 1.199 281 N CA -0.099 52.952 53.050 0.002 0.000 0.879 281 N CB 0.158 38.648 38.487 0.006 0.000 1.159 281 N HN -0.065 nan 8.380 nan 0.000 0.514 282 S N 0.179 115.871 115.700 -0.014 0.000 2.370 282 S HA -0.159 4.320 4.470 0.015 0.000 0.226 282 S C 1.715 176.313 174.600 -0.003 0.000 1.033 282 S CA 2.084 60.272 58.200 -0.020 0.000 1.011 282 S CB -0.420 62.751 63.200 -0.050 0.000 0.852 282 S HN 0.785 nan 8.310 nan 0.000 0.457 283 T N -1.327 113.232 114.554 0.008 0.000 3.113 283 T HA 0.467 4.826 4.350 0.015 0.000 0.256 283 T C 1.012 175.741 174.700 0.047 0.000 1.131 283 T CA 0.799 62.927 62.100 0.047 0.000 1.074 283 T CB -0.131 68.794 68.868 0.096 0.000 0.944 283 T HN 0.626 nan 8.240 nan 0.000 0.516 284 G N 0.925 109.744 108.800 0.032 0.000 2.378 284 G HA2 -0.001 3.969 3.960 0.015 0.000 0.198 284 G HA3 -0.001 3.969 3.960 0.015 0.000 0.198 284 G C -1.549 173.370 174.900 0.033 0.000 1.223 284 G CA -0.810 44.308 45.100 0.030 0.000 1.088 284 G HN 0.539 nan 8.290 nan 0.000 0.530 285 K N 0.012 120.435 120.400 0.037 0.000 2.244 285 K HA 0.632 4.961 4.320 0.015 0.000 0.260 285 K C 0.015 176.648 176.600 0.055 0.000 0.951 285 K CA -0.688 55.622 56.287 0.039 0.000 0.826 285 K CB 2.200 34.721 32.500 0.034 0.000 1.108 285 K HN 0.432 nan 8.250 nan 0.000 0.433 286 L N 2.456 123.708 121.223 0.048 0.000 2.456 286 L HA -0.025 4.324 4.340 0.015 0.000 0.272 286 L C 1.750 178.625 176.870 0.008 0.000 1.189 286 L CA 0.076 54.946 54.840 0.050 0.000 0.846 286 L CB 0.796 42.880 42.059 0.042 0.000 1.111 286 L HN 0.554 nan 8.230 nan 0.000 0.475 287 V N 1.704 121.584 119.914 -0.057 0.000 2.490 287 V HA -0.105 4.024 4.120 0.015 0.000 0.250 287 V C 1.018 177.026 176.094 -0.143 0.000 1.061 287 V CA 2.047 64.246 62.300 -0.168 0.000 1.064 287 V CB -0.057 31.364 31.823 -0.670 0.000 0.670 287 V HN 1.006 nan 8.190 nan 0.000 0.461 288 T N -4.535 109.941 114.554 -0.130 0.000 2.883 288 T HA 0.387 4.746 4.350 0.015 0.000 0.301 288 T C 0.489 175.165 174.700 -0.040 0.000 1.158 288 T CA -0.296 61.758 62.100 -0.078 0.000 1.007 288 T CB 1.700 70.514 68.868 -0.090 0.000 1.186 288 T HN 0.251 nan 8.240 nan 0.000 0.499 289 E N 0.281 120.467 120.200 -0.022 0.000 2.118 289 E HA -0.175 4.184 4.350 0.015 0.000 0.195 289 E C 2.168 178.764 176.600 -0.007 0.000 0.992 289 E CA 1.136 57.531 56.400 -0.009 0.000 0.804 289 E CB -0.065 29.632 29.700 -0.004 0.000 0.741 289 E HN 0.531 nan 8.360 nan 0.000 0.458 290 R N 0.458 120.950 120.500 -0.014 0.000 2.096 290 R HA -0.144 4.205 4.340 0.015 0.000 0.235 290 R C 2.415 178.713 176.300 -0.003 0.000 1.127 290 R CA 1.028 57.124 56.100 -0.008 0.000 0.968 290 R CB -0.122 30.171 30.300 -0.012 0.000 0.861 290 R HN 0.140 nan 8.270 nan 0.000 0.440 291 Q N 0.296 120.088 119.800 -0.013 0.000 2.096 291 Q HA -0.123 4.226 4.340 0.015 0.000 0.204 291 Q C 2.308 178.325 176.000 0.028 0.000 0.982 291 Q CA 1.343 57.151 55.803 0.008 0.000 0.850 291 Q CB -0.412 28.322 28.738 -0.007 0.000 0.901 291 Q HN 0.222 nan 8.270 nan 0.000 0.422 292 V N 1.303 121.228 119.914 0.020 0.000 2.261 292 V HA -0.296 3.833 4.120 0.015 0.000 0.246 292 V C 2.391 178.499 176.094 0.024 0.000 1.047 292 V CA 1.974 64.289 62.300 0.026 0.000 1.015 292 V CB -0.726 31.109 31.823 0.020 0.000 0.642 292 V HN 0.395 nan 8.190 nan 0.000 0.446 293 Q N -0.131 119.679 119.800 0.017 0.000 2.077 293 Q HA -0.298 4.051 4.340 0.015 0.000 0.206 293 Q C 2.474 178.486 176.000 0.021 0.000 0.989 293 Q CA 2.264 58.077 55.803 0.016 0.000 0.853 293 Q CB -0.422 28.323 28.738 0.011 0.000 0.907 293 Q HN 0.580 nan 8.270 nan 0.000 0.418 294 R N 0.848 121.363 120.500 0.024 0.000 2.081 294 R HA -0.154 4.195 4.340 0.015 0.000 0.235 294 R C 2.124 178.446 176.300 0.037 0.000 1.131 294 R CA 1.194 57.311 56.100 0.030 0.000 0.960 294 R CB -0.216 30.104 30.300 0.034 0.000 0.856 294 R HN 0.257 nan 8.270 nan 0.000 0.436 295 L N 0.308 121.557 121.223 0.044 0.000 2.093 295 L HA -0.139 4.210 4.340 0.015 0.000 0.208 295 L C 2.495 179.388 176.870 0.038 0.000 1.085 295 L CA 0.813 55.683 54.840 0.050 0.000 0.755 295 L CB -0.282 41.813 42.059 0.061 0.000 0.904 295 L HN 0.072 nan 8.230 nan 0.000 0.435 296 V N -0.867 119.066 119.914 0.032 0.000 2.295 296 V HA -0.285 3.844 4.120 0.015 0.000 0.246 296 V C 2.579 178.686 176.094 0.021 0.000 1.049 296 V CA 2.050 64.365 62.300 0.025 0.000 1.024 296 V CB -0.413 31.422 31.823 0.020 0.000 0.648 296 V HN 0.388 nan 8.190 nan 0.000 0.447 297 S N 0.054 115.766 115.700 0.020 0.000 2.374 297 S HA -0.209 4.270 4.470 0.015 0.000 0.227 297 S C 1.910 176.521 174.600 0.018 0.000 1.037 297 S CA 1.716 59.927 58.200 0.017 0.000 1.024 297 S CB -0.459 62.751 63.200 0.017 0.000 0.861 297 S HN 0.456 nan 8.310 nan 0.000 0.456 298 L N 0.756 121.992 121.223 0.022 0.000 2.042 298 L HA -0.127 4.222 4.340 0.015 0.000 0.210 298 L C 2.231 179.112 176.870 0.017 0.000 1.076 298 L CA 1.121 55.974 54.840 0.021 0.000 0.749 298 L CB -0.483 41.593 42.059 0.029 0.000 0.893 298 L HN 0.299 nan 8.230 nan 0.000 0.432 299 L N -0.802 120.433 121.223 0.020 0.000 2.093 299 L HA -0.176 4.173 4.340 0.015 0.000 0.208 299 L C 2.450 179.327 176.870 0.012 0.000 1.085 299 L CA 1.062 55.912 54.840 0.017 0.000 0.755 299 L CB -0.439 41.633 42.059 0.022 0.000 0.904 299 L HN 0.274 nan 8.230 nan 0.000 0.435 300 E N 0.173 120.380 120.200 0.012 0.000 2.204 300 E HA -0.185 4.174 4.350 0.015 0.000 0.195 300 E C 2.072 178.677 176.600 0.007 0.000 0.990 300 E CA 1.093 57.499 56.400 0.009 0.000 0.821 300 E CB -0.089 29.616 29.700 0.009 0.000 0.750 300 E HN 0.511 nan 8.360 nan 0.000 0.477 301 A N 1.001 123.826 122.820 0.007 0.000 2.147 301 A HA 0.018 4.348 4.320 0.015 0.000 0.211 301 A C 1.397 178.982 177.584 0.002 0.000 1.160 301 A CA 0.156 52.196 52.037 0.005 0.000 0.781 301 A CB 0.148 19.152 19.000 0.008 0.000 0.842 301 A HN 0.151 nan 8.150 nan 0.000 0.475 302 T N -0.546 114.008 114.554 0.001 0.000 2.926 302 T HA 0.163 4.522 4.350 0.015 0.000 0.307 302 T C 0.842 175.537 174.700 -0.008 0.000 1.059 302 T CA -0.025 62.072 62.100 -0.006 0.000 1.122 302 T CB 0.519 69.383 68.868 -0.007 0.000 0.972 302 T HN 0.322 nan 8.240 nan 0.000 0.545 303 Q N 2.398 122.189 119.800 -0.015 0.000 2.384 303 Q HA 0.229 4.578 4.340 0.015 0.000 0.207 303 Q C 1.216 177.206 176.000 -0.017 0.000 0.904 303 Q CA 0.114 55.909 55.803 -0.014 0.000 0.933 303 Q CB -0.005 28.724 28.738 -0.016 0.000 1.077 303 Q HN 0.826 nan 8.270 nan 0.000 0.522 304 G N 0.902 109.688 108.800 -0.022 0.000 2.653 304 G HA2 0.250 4.219 3.960 0.015 0.000 0.265 304 G HA3 0.250 4.219 3.960 0.015 0.000 0.265 304 G C -0.593 174.301 174.900 -0.011 0.000 1.237 304 G CA -0.300 44.786 45.100 -0.022 0.000 0.946 304 G HN 0.041 nan 8.290 nan 0.000 0.522 305 Q N -0.910 118.885 119.800 -0.008 0.000 2.307 305 Q HA 0.442 4.792 4.340 0.015 0.000 0.262 305 Q C -0.166 175.836 176.000 0.003 0.000 0.961 305 Q CA -0.522 55.279 55.803 -0.002 0.000 0.882 305 Q CB 2.151 30.888 28.738 -0.002 0.000 1.264 305 Q HN 0.275 nan 8.270 nan 0.000 0.446 306 V N 4.728 124.645 119.914 0.006 0.000 2.521 306 V HA 0.000 4.130 4.120 0.015 0.000 0.286 306 V C 0.907 177.007 176.094 0.010 0.000 1.034 306 V CA 0.489 62.796 62.300 0.011 0.000 1.045 306 V CB 0.334 32.163 31.823 0.011 0.000 0.974 306 V HN 0.822 nan 8.190 nan 0.000 0.480 307 L N 5.167 126.399 121.223 0.015 0.000 2.515 307 L HA 0.394 4.743 4.340 0.015 0.000 0.223 307 L C 0.309 177.183 176.870 0.007 0.000 1.079 307 L CA 0.618 55.465 54.840 0.012 0.000 0.857 307 L CB 0.878 42.947 42.059 0.017 0.000 1.050 307 L HN 0.528 nan 8.230 nan 0.000 0.476 308 V N -1.086 118.833 119.914 0.009 0.000 3.174 308 V HA 0.601 4.730 4.120 0.015 0.000 0.280 308 V C -0.073 176.019 176.094 -0.003 0.000 1.554 308 V CA 0.018 62.316 62.300 -0.004 0.000 1.016 308 V CB 1.321 33.134 31.823 -0.016 0.000 1.197 308 V HN 0.423 nan 8.190 nan 0.000 0.453 309 G N 3.664 112.455 108.800 -0.016 0.000 2.512 309 G HA2 0.095 4.064 3.960 0.015 0.000 0.254 309 G HA3 0.095 4.064 3.960 0.015 0.000 0.254 309 G C 0.809 175.710 174.900 0.002 0.000 1.199 309 G CA 1.248 46.339 45.100 -0.015 0.000 0.941 309 G HN 2.587 nan 8.290 nan 0.000 0.569 310 S N -1.479 114.229 115.700 0.013 0.000 3.244 310 S HA -0.203 4.276 4.470 0.015 0.000 0.279 310 S C 0.444 175.052 174.600 0.013 0.000 1.293 310 S CA 2.607 60.818 58.200 0.019 0.000 0.990 310 S CB -1.857 61.353 63.200 0.017 0.000 1.202 310 S HN 1.925 nan 8.310 nan 0.000 0.666 311 Q N 0.625 120.429 119.800 0.007 0.000 2.256 311 Q HA 0.803 5.152 4.340 0.015 0.000 0.257 311 Q C -0.379 175.626 176.000 0.009 0.000 0.936 311 Q CA -0.158 55.648 55.803 0.005 0.000 0.903 311 Q CB 1.989 30.727 28.738 -0.001 0.000 1.263 311 Q HN 0.649 nan 8.270 nan 0.000 0.440 312 A N 2.079 124.905 122.820 0.010 0.000 2.454 312 A HA 0.560 4.889 4.320 0.015 0.000 0.302 312 A C -1.457 176.133 177.584 0.010 0.000 1.079 312 A CA -0.661 51.383 52.037 0.013 0.000 0.731 312 A CB 2.008 21.019 19.000 0.017 0.000 1.299 312 A HN 0.783 nan 8.150 nan 0.000 0.413 313 D N 1.949 122.355 120.400 0.010 0.000 2.363 313 D HA 0.349 4.998 4.640 0.015 0.000 0.258 313 D C 0.868 177.173 176.300 0.009 0.000 1.259 313 D CA -0.291 53.714 54.000 0.008 0.000 0.921 313 D CB 1.010 41.814 40.800 0.006 0.000 1.201 313 D HN 0.083 nan 8.370 nan 0.000 0.524 314 V N 2.354 122.273 119.914 0.009 0.000 2.250 314 V HA -0.307 3.822 4.120 0.015 0.000 0.250 314 V C 2.566 178.664 176.094 0.006 0.000 1.060 314 V CA 2.594 64.899 62.300 0.008 0.000 1.030 314 V CB -0.794 31.033 31.823 0.007 0.000 0.643 314 V HN 0.705 nan 8.190 nan 0.000 0.445 315 S N -0.298 115.405 115.700 0.006 0.000 2.383 315 S HA -0.299 4.180 4.470 0.015 0.000 0.229 315 S C 1.958 176.562 174.600 0.006 0.000 1.030 315 S CA 1.953 60.156 58.200 0.005 0.000 1.002 315 S CB -0.445 62.758 63.200 0.005 0.000 0.829 315 S HN 0.622 nan 8.310 nan 0.000 0.467 316 K N 0.717 121.121 120.400 0.007 0.000 2.444 316 K HA 0.184 4.513 4.320 0.015 0.000 0.193 316 K C 0.036 176.642 176.600 0.010 0.000 1.024 316 K CA -0.082 56.209 56.287 0.008 0.000 1.077 316 K CB -0.005 32.499 32.500 0.007 0.000 0.833 316 K HN 0.344 nan 8.250 nan 0.000 0.517 317 R N -0.867 119.639 120.500 0.010 0.000 3.531 317 R HA -0.180 4.170 4.340 0.015 0.000 0.280 317 R C -1.058 175.253 176.300 0.018 0.000 1.130 317 R CA 0.498 56.605 56.100 0.011 0.000 0.757 317 R CB -1.739 28.567 30.300 0.010 0.000 1.218 317 R HN 0.266 nan 8.270 nan 0.000 0.454 318 A N 0.385 123.216 122.820 0.018 0.000 2.401 318 A HA 0.830 5.159 4.320 0.015 0.000 0.310 318 A C -1.158 176.440 177.584 0.023 0.000 1.075 318 A CA -0.634 51.415 52.037 0.021 0.000 0.746 318 A CB 1.708 20.717 19.000 0.014 0.000 1.277 318 A HN 0.133 nan 8.150 nan 0.000 0.425 319 L N 1.676 122.917 121.223 0.031 0.000 2.455 319 L HA 0.707 5.057 4.340 0.015 0.000 0.264 319 L C 0.108 176.997 176.870 0.032 0.000 0.968 319 L CA -0.018 54.842 54.840 0.034 0.000 0.827 319 L CB 2.211 44.298 42.059 0.048 0.000 1.317 319 L HN 0.881 nan 8.230 nan 0.000 0.407 320 S N 3.403 119.114 115.700 0.018 0.000 2.586 320 S HA 0.803 5.282 4.470 0.015 0.000 0.274 320 S C 0.340 174.940 174.600 -0.000 0.000 1.281 320 S CA -0.281 57.915 58.200 -0.007 0.000 1.035 320 S CB 1.179 64.366 63.200 -0.023 0.000 0.962 320 S HN 1.276 nan 8.310 nan 0.000 0.512 321 A N 2.812 125.584 122.820 -0.079 0.000 2.573 321 A HA 0.424 4.753 4.320 0.015 0.000 0.250 321 A C 0.492 178.057 177.584 -0.031 0.000 1.049 321 A CA 0.106 52.047 52.037 -0.161 0.000 0.767 321 A CB -0.908 17.620 19.000 -0.787 0.000 0.965 321 A HN 0.834 nan 8.150 nan 0.000 0.514 322 T N 2.312 116.972 114.554 0.175 0.000 2.861 322 T HA 0.547 4.906 4.350 0.015 0.000 0.287 322 T C -0.616 174.197 174.700 0.189 0.000 1.003 322 T CA -0.440 61.737 62.100 0.129 0.000 0.977 322 T CB 1.617 70.544 68.868 0.098 0.000 0.996 322 T HN 0.475 nan 8.240 nan 0.000 0.448 323 V N 3.177 123.163 119.914 0.121 0.000 2.487 323 V HA 0.573 4.702 4.120 0.015 0.000 0.298 323 V C -0.607 175.522 176.094 0.059 0.000 1.028 323 V CA -0.716 61.650 62.300 0.110 0.000 0.860 323 V CB 1.931 33.818 31.823 0.107 0.000 0.991 323 V HN 0.740 nan 8.190 nan 0.000 0.427 324 V N 3.632 123.572 119.914 0.044 0.000 2.407 324 V HA 0.467 4.596 4.120 0.015 0.000 0.291 324 V C -0.417 175.680 176.094 0.005 0.000 1.018 324 V CA -0.493 61.819 62.300 0.020 0.000 0.842 324 V CB 1.757 33.587 31.823 0.012 0.000 0.996 324 V HN 0.897 nan 8.190 nan 0.000 0.426 325 D N 3.130 123.530 120.400 0.001 0.000 2.387 325 D HA 0.579 5.229 4.640 0.015 0.000 0.255 325 D C 1.050 177.338 176.300 -0.020 0.000 1.081 325 D CA 0.841 54.838 54.000 -0.006 0.000 0.994 325 D CB 1.728 42.529 40.800 0.002 0.000 1.127 325 D HN 0.922 nan 8.370 nan 0.000 0.513 326 G N 0.240 109.025 108.800 -0.025 0.000 2.323 326 G HA2 -0.163 3.806 3.960 0.015 0.000 0.292 326 G HA3 -0.163 3.806 3.960 0.015 0.000 0.292 326 G C -0.024 174.840 174.900 -0.060 0.000 1.040 326 G CA 0.472 45.551 45.100 -0.034 0.000 0.942 326 G HN 0.367 nan 8.290 nan 0.000 0.506 327 V N 0.201 120.058 119.914 -0.094 0.000 2.567 327 V HA 0.543 4.672 4.120 0.015 0.000 0.289 327 V C 0.309 176.272 176.094 -0.219 0.000 1.049 327 V CA -0.698 61.516 62.300 -0.143 0.000 0.969 327 V CB 1.807 33.532 31.823 -0.164 0.000 0.995 327 V HN 0.375 nan 8.190 nan 0.000 0.471 328 E N 2.096 122.174 120.200 -0.203 0.000 2.207 328 E HA 0.203 4.562 4.350 0.015 0.000 0.270 328 E C 0.261 176.700 176.600 -0.269 0.000 0.927 328 E CA -0.513 55.751 56.400 -0.227 0.000 0.799 328 E CB 1.495 31.145 29.700 -0.083 0.000 1.172 328 E HN 0.691 nan 8.360 nan 0.000 0.404 329 W N 1.491 122.633 121.300 -0.263 0.000 2.308 329 W HA -0.267 4.401 4.660 0.014 0.000 0.301 329 W C 1.961 178.335 176.519 -0.242 0.000 1.220 329 W CA 1.555 58.661 57.345 -0.397 0.000 1.240 329 W CB -0.356 28.583 29.460 -0.868 0.000 1.142 329 W HN 0.587 nan 8.180 nan 0.000 0.521 330 N N 0.881 119.606 118.700 0.042 0.000 2.453 330 N HA -0.146 4.603 4.740 0.015 0.000 0.183 330 N C -0.035 175.481 175.510 0.010 0.000 1.041 330 N CA 1.077 54.148 53.050 0.035 0.000 0.900 330 N CB -0.398 38.111 38.487 0.036 0.000 0.961 330 N HN 0.079 nan 8.380 nan 0.000 0.443 331 D N -0.691 119.692 120.400 -0.029 0.000 2.449 331 D HA 0.030 4.680 4.640 0.015 0.000 0.236 331 D C -1.564 174.727 176.300 -0.015 0.000 1.149 331 D CA -1.391 52.587 54.000 -0.036 0.000 0.878 331 D CB 1.107 41.861 40.800 -0.076 0.000 1.198 331 D HN 0.116 nan 8.370 nan 0.000 0.446 332 P HA -0.075 nan 4.420 nan 0.000 0.225 332 P C 0.967 178.268 177.300 0.002 0.000 1.148 332 P CA 0.334 63.438 63.100 0.006 0.000 0.779 332 P CB 0.207 31.911 31.700 0.007 0.000 0.780 333 L N -1.815 119.397 121.223 -0.019 0.000 2.478 333 L HA 0.073 4.422 4.340 0.015 0.000 0.223 333 L C 1.653 178.491 176.870 -0.054 0.000 1.140 333 L CA 1.628 56.453 54.840 -0.026 0.000 0.842 333 L CB -0.772 41.265 42.059 -0.037 0.000 0.953 333 L HN -0.004 nan 8.230 nan 0.000 0.452 334 M N -2.379 117.185 119.600 -0.059 0.000 2.346 334 M HA 0.172 4.661 4.480 0.015 0.000 0.280 334 M C 1.940 178.286 176.300 0.076 0.000 1.075 334 M CA 0.312 55.561 55.300 -0.085 0.000 0.989 334 M CB -0.324 32.198 32.600 -0.130 0.000 1.447 334 M HN 0.297 nan 8.290 nan 0.000 0.511 335 S N 0.434 116.180 115.700 0.076 0.000 2.406 335 S HA 0.014 4.493 4.470 0.015 0.000 0.224 335 S C 0.670 175.359 174.600 0.148 0.000 1.030 335 S CA 0.121 58.402 58.200 0.135 0.000 0.958 335 S CB -0.015 63.231 63.200 0.078 0.000 0.811 335 S HN 0.626 nan 8.310 nan 0.000 0.489 336 E N 0.594 120.837 120.200 0.072 0.000 2.393 336 E HA 0.484 4.843 4.350 0.015 0.000 0.265 336 E C -1.015 175.598 176.600 0.022 0.000 0.941 336 E CA -1.137 55.299 56.400 0.061 0.000 0.801 336 E CB 0.783 30.515 29.700 0.053 0.000 1.313 336 E HN 0.213 nan 8.360 nan 0.000 0.435 337 E N 0.896 121.119 120.200 0.037 0.000 2.417 337 E HA -0.011 4.348 4.350 0.015 0.000 0.261 337 E C 0.291 176.964 176.600 0.121 0.000 1.000 337 E CA -0.073 56.369 56.400 0.070 0.000 0.919 337 E CB 0.575 30.316 29.700 0.069 0.000 0.955 337 E HN 0.586 nan 8.360 nan 0.000 0.455 338 L N 4.637 125.952 121.223 0.153 0.000 2.023 338 L HA -0.038 4.312 4.340 0.015 0.000 0.205 338 L C 0.887 177.928 176.870 0.284 0.000 1.073 338 L CA 0.301 55.239 54.840 0.163 0.000 0.745 338 L CB -0.154 41.971 42.059 0.111 0.000 0.900 338 L HN 0.763 nan 8.230 nan 0.000 0.435 339 F N 0.429 120.423 119.950 0.074 0.000 3.067 339 F HA -0.151 4.385 4.527 0.015 0.000 0.279 339 F C 0.449 176.318 175.800 0.114 0.000 0.945 339 F CA 0.672 58.738 58.000 0.110 0.000 0.948 339 F CB -1.425 37.670 39.000 0.158 0.000 0.898 339 F HN 0.155 nan 8.300 nan 0.000 0.746 340 G N -1.112 107.749 108.800 0.103 0.000 2.660 340 G HA2 0.601 4.571 3.960 0.015 0.000 0.290 340 G HA3 0.601 4.571 3.960 0.015 0.000 0.290 340 G C -2.940 171.994 174.900 0.057 0.000 1.432 340 G CA -0.971 44.178 45.100 0.082 0.000 0.807 340 G HN -0.254 nan 8.290 nan 0.000 0.485 341 P HA 0.238 nan 4.420 nan 0.000 0.269 341 P C -0.353 177.089 177.300 0.236 0.000 1.601 341 P CA 0.190 63.414 63.100 0.207 0.000 0.831 341 P CB -0.436 31.413 31.700 0.249 0.000 1.688 342 I N 0.332 120.966 120.570 0.107 0.000 2.389 342 I HA 0.281 4.460 4.170 0.015 0.000 0.288 342 I C -0.198 175.937 176.117 0.031 0.000 0.999 342 I CA -1.119 60.239 61.300 0.098 0.000 1.129 342 I CB 2.103 40.147 38.000 0.072 0.000 1.288 342 I HN -0.178 nan 8.210 nan 0.000 0.444 343 L N 9.843 131.092 121.223 0.044 0.000 2.297 343 L HA 0.567 4.917 4.340 0.015 0.000 0.277 343 L C -2.499 174.392 176.870 0.035 0.000 1.040 343 L CA -1.580 53.261 54.840 0.002 0.000 0.867 343 L CB 0.707 42.745 42.059 -0.035 0.000 1.244 343 L HN 0.258 nan 8.230 nan 0.000 0.433 344 P HA 0.255 nan 4.420 nan 0.000 0.274 344 P C -1.332 175.980 177.300 0.019 0.000 1.237 344 P CA -0.265 62.838 63.100 0.005 0.000 0.793 344 P CB 1.118 32.794 31.700 -0.040 0.000 0.977 345 V N 2.465 122.372 119.914 -0.011 0.000 2.482 345 V HA 0.343 4.472 4.120 0.015 0.000 0.295 345 V C -0.214 175.859 176.094 -0.034 0.000 1.026 345 V CA -0.459 61.848 62.300 0.013 0.000 0.856 345 V CB 1.136 32.972 31.823 0.023 0.000 1.001 345 V HN 0.299 nan 8.190 nan 0.000 0.424 346 L N 4.016 125.228 121.223 -0.018 0.000 2.322 346 L HA 0.718 5.067 4.340 0.015 0.000 0.269 346 L C 0.154 177.167 176.870 0.238 0.000 1.012 346 L CA -0.302 54.497 54.840 -0.068 0.000 0.815 346 L CB 1.633 43.381 42.059 -0.518 0.000 1.295 346 L HN 0.638 nan 8.230 nan 0.000 0.438 347 E N 0.805 121.154 120.200 0.247 0.000 2.320 347 E HA 0.760 5.119 4.350 0.015 0.000 0.264 347 E C -1.477 175.364 176.600 0.403 0.000 0.923 347 E CA -0.667 55.873 56.400 0.233 0.000 0.796 347 E CB 2.707 32.446 29.700 0.066 0.000 1.262 347 E HN 0.408 nan 8.360 nan 0.000 0.428 348 F N -1.340 118.679 119.950 0.115 0.000 2.685 348 F HA 0.525 5.062 4.527 0.018 0.000 0.315 348 F C -0.306 175.516 175.800 0.037 0.000 1.126 348 F CA -0.827 57.221 58.000 0.080 0.000 0.950 348 F CB 1.295 40.233 39.000 -0.103 0.000 1.360 348 F HN 0.372 nan 8.300 nan 0.000 0.469 349 D N 0.163 120.772 120.400 0.348 0.000 3.105 349 D HA 0.123 4.772 4.640 0.015 0.000 0.291 349 D C 0.131 176.772 176.300 0.568 0.000 1.218 349 D CA 0.759 54.943 54.000 0.306 0.000 1.029 349 D CB 0.735 41.624 40.800 0.149 0.000 1.207 349 D HN 0.396 nan 8.370 nan 0.000 0.437 350 S N 0.235 116.184 115.700 0.415 0.000 2.523 350 S HA 0.223 4.702 4.470 0.015 0.000 0.275 350 S C 1.573 176.318 174.600 0.240 0.000 1.281 350 S CA -0.503 57.878 58.200 0.303 0.000 1.050 350 S CB 1.241 64.547 63.200 0.176 0.000 0.937 350 S HN 0.056 nan 8.310 nan 0.000 0.492 351 V N 6.070 126.089 119.914 0.175 0.000 2.324 351 V HA -0.195 3.934 4.120 0.015 0.000 0.250 351 V C 2.607 178.660 176.094 -0.070 0.000 1.060 351 V CA 2.389 64.676 62.300 -0.022 0.000 1.042 351 V CB -0.834 31.004 31.823 0.025 0.000 0.650 351 V HN 0.857 nan 8.190 nan 0.000 0.450 352 R N 0.458 120.963 120.500 0.008 0.000 2.096 352 R HA -0.183 4.166 4.340 0.015 0.000 0.240 352 R C 2.282 178.585 176.300 0.006 0.000 1.139 352 R CA 2.653 58.756 56.100 0.006 0.000 0.952 352 R CB -1.248 29.069 30.300 0.029 0.000 0.854 352 R HN 0.467 nan 8.270 nan 0.000 0.436 353 T N 0.378 114.957 114.554 0.042 0.000 2.746 353 T HA -0.056 4.303 4.350 0.015 0.000 0.267 353 T C 1.721 176.466 174.700 0.076 0.000 1.039 353 T CA 1.360 63.507 62.100 0.079 0.000 1.142 353 T CB -0.505 68.451 68.868 0.146 0.000 0.866 353 T HN 0.483 nan 8.240 nan 0.000 0.444 354 A N 1.457 124.229 122.820 -0.080 0.000 1.859 354 A HA -0.117 4.212 4.320 0.015 0.000 0.217 354 A C 2.227 179.822 177.584 0.018 0.000 1.198 354 A CA 1.634 53.534 52.037 -0.228 0.000 0.629 354 A CB -0.962 17.346 19.000 -1.155 0.000 0.830 354 A HN 0.527 nan 8.150 nan 0.000 0.446 355 I N -0.029 120.502 120.570 -0.066 0.000 2.087 355 I HA -0.328 3.852 4.170 0.015 0.000 0.240 355 I C 2.038 178.160 176.117 0.008 0.000 1.054 355 I CA 1.906 63.197 61.300 -0.014 0.000 1.311 355 I CB -0.665 37.314 38.000 -0.034 0.000 1.024 355 I HN 0.276 nan 8.210 nan 0.000 0.402 356 D N 0.226 120.624 120.400 -0.004 0.000 2.149 356 D HA -0.180 4.469 4.640 0.015 0.000 0.198 356 D C 2.309 178.564 176.300 -0.076 0.000 0.990 356 D CA 1.037 55.016 54.000 -0.035 0.000 0.839 356 D CB -0.269 40.515 40.800 -0.025 0.000 0.948 356 D HN 0.376 nan 8.370 nan 0.000 0.460 357 Q N 0.124 119.920 119.800 -0.006 0.000 2.083 357 Q HA -0.028 4.321 4.340 0.015 0.000 0.198 357 Q C 2.541 178.346 176.000 -0.325 0.000 0.969 357 Q CA 0.404 56.125 55.803 -0.138 0.000 0.838 357 Q CB -0.451 28.365 28.738 0.130 0.000 0.900 357 Q HN 0.239 nan 8.270 nan 0.000 0.436 358 V N 2.372 122.274 119.914 -0.020 0.000 2.295 358 V HA -0.252 3.877 4.120 0.015 0.000 0.246 358 V C 1.917 177.980 176.094 -0.051 0.000 1.049 358 V CA 1.807 64.140 62.300 0.055 0.000 1.024 358 V CB -0.632 31.342 31.823 0.251 0.000 0.648 358 V HN 0.327 nan 8.190 nan 0.000 0.447 359 N N 0.224 118.881 118.700 -0.071 0.000 2.149 359 N HA -0.189 4.560 4.740 0.015 0.000 0.188 359 N C 1.835 177.226 175.510 -0.199 0.000 1.019 359 N CA 1.541 54.529 53.050 -0.104 0.000 0.857 359 N CB -0.339 38.097 38.487 -0.086 0.000 0.997 359 N HN 0.560 nan 8.380 nan 0.000 0.426 360 K N -0.089 120.118 120.400 -0.322 0.000 2.062 360 K HA -0.084 4.246 4.320 0.015 0.000 0.205 360 K C 1.360 177.581 176.600 -0.632 0.000 1.051 360 K CA 1.071 57.058 56.287 -0.500 0.000 0.941 360 K CB 0.075 32.176 32.500 -0.664 0.000 0.719 360 K HN 0.310 nan 8.250 nan 0.000 0.440 361 H N -1.769 117.005 119.070 -0.494 0.000 2.476 361 H HA 0.122 4.686 4.556 0.015 0.000 0.292 361 H C 0.313 175.209 175.328 -0.719 0.000 1.019 361 H CA 0.649 56.336 56.048 -0.601 0.000 1.330 361 H CB 0.617 29.910 29.762 -0.781 0.000 1.451 361 H HN 0.210 nan 8.280 nan 0.000 0.535 362 H N 0.088 119.146 119.070 -0.019 0.000 2.514 362 H HA 0.241 4.806 4.556 0.015 0.000 0.226 362 H C -2.565 172.786 175.328 0.038 0.000 1.421 362 H CA -1.639 54.440 56.048 0.052 0.000 1.394 362 H CB 1.163 31.018 29.762 0.156 0.000 1.701 362 H HN 0.225 nan 8.280 nan 0.000 0.515 363 P HA 0.037 nan 4.420 nan 0.000 0.270 363 P C -0.023 177.289 177.300 0.020 0.000 1.223 363 P CA -0.245 62.858 63.100 0.006 0.000 0.785 363 P CB 0.821 32.493 31.700 -0.048 0.000 0.923 364 K N -1.507 118.889 120.400 -0.006 0.000 3.653 364 K HA -0.152 4.177 4.320 0.015 0.000 0.275 364 K C -2.303 174.286 176.600 -0.017 0.000 0.962 364 K CA -0.096 56.174 56.287 -0.028 0.000 0.773 364 K CB -1.727 30.749 32.500 -0.040 0.000 1.463 364 K HN 0.454 nan 8.250 nan 0.000 0.450 365 P HA 0.024 nan 4.420 nan 0.000 0.276 365 P C 0.726 177.979 177.300 -0.078 0.000 1.252 365 P CA -0.767 62.322 63.100 -0.018 0.000 0.802 365 P CB 0.652 32.346 31.700 -0.010 0.000 1.035 366 L N 0.692 121.868 121.223 -0.078 0.000 2.081 366 L HA 0.011 4.360 4.340 0.015 0.000 0.212 366 L C 0.593 177.365 176.870 -0.163 0.000 1.080 366 L CA 1.941 56.708 54.840 -0.123 0.000 0.754 366 L CB -1.263 40.755 42.059 -0.068 0.000 0.893 366 L HN 0.520 nan 8.230 nan 0.000 0.433 367 A N -2.130 120.568 122.820 -0.204 0.000 2.547 367 A HA 0.630 4.960 4.320 0.015 0.000 0.297 367 A C -1.342 175.943 177.584 -0.499 0.000 1.056 367 A CA -0.553 51.257 52.037 -0.378 0.000 0.688 367 A CB 1.367 20.087 19.000 -0.467 0.000 1.282 367 A HN -0.181 nan 8.150 nan 0.000 0.400 368 V N 2.306 121.956 119.914 -0.440 0.000 2.435 368 V HA 0.509 4.638 4.120 0.015 0.000 0.290 368 V C -1.298 174.590 176.094 -0.344 0.000 1.030 368 V CA -0.269 61.835 62.300 -0.325 0.000 0.881 368 V CB 1.096 32.837 31.823 -0.136 0.000 0.983 368 V HN 0.717 nan 8.190 nan 0.000 0.445 369 Y N 3.227 123.551 120.300 0.039 0.000 2.341 369 Y HA 0.671 5.230 4.550 0.015 0.000 0.338 369 Y C -0.079 175.919 175.900 0.163 0.000 0.965 369 Y CA -1.118 57.043 58.100 0.102 0.000 1.108 369 Y CB 1.996 40.588 38.460 0.220 0.000 1.180 369 Y HN 0.303 nan 8.280 nan 0.000 0.458 370 V N 4.953 125.021 119.914 0.257 0.000 2.483 370 V HA 0.408 4.537 4.120 0.015 0.000 0.297 370 V C -0.942 175.232 176.094 0.133 0.000 1.027 370 V CA -1.109 61.321 62.300 0.217 0.000 0.855 370 V CB 1.309 33.187 31.823 0.092 0.000 0.995 370 V HN 0.551 nan 8.190 nan 0.000 0.424 371 F N 3.255 123.254 119.950 0.083 0.000 2.388 371 F HA 0.825 5.361 4.527 0.014 0.000 0.358 371 F C 0.806 176.635 175.800 0.049 0.000 1.122 371 F CA -0.067 57.969 58.000 0.059 0.000 1.056 371 F CB 2.029 41.061 39.000 0.054 0.000 1.155 371 F HN 0.666 nan 8.300 nan 0.000 0.461 372 G N 2.672 111.538 108.800 0.110 0.000 2.506 372 G HA2 0.298 4.267 3.960 0.015 0.000 0.292 372 G HA3 0.298 4.267 3.960 0.015 0.000 0.292 372 G C -0.640 174.275 174.900 0.025 0.000 1.425 372 G CA -0.749 44.395 45.100 0.073 0.000 0.788 372 G HN 0.263 nan 8.290 nan 0.000 0.490 373 K N -0.315 120.094 120.400 0.016 0.000 2.373 373 K HA 0.185 4.514 4.320 0.015 0.000 0.200 373 K C -0.136 176.462 176.600 -0.003 0.000 1.054 373 K CA -0.102 56.187 56.287 0.003 0.000 1.065 373 K CB 0.968 33.471 32.500 0.006 0.000 0.886 373 K HN 0.476 nan 8.250 nan 0.000 0.546 374 D N 1.705 122.104 120.400 -0.002 0.000 2.411 374 D HA 0.097 4.746 4.640 0.015 0.000 0.225 374 D C 1.040 177.337 176.300 -0.005 0.000 1.156 374 D CA -0.073 53.925 54.000 -0.004 0.000 0.874 374 D CB 0.812 41.610 40.800 -0.003 0.000 1.034 374 D HN -0.222 nan 8.370 nan 0.000 0.502 375 M N 2.186 121.780 119.600 -0.009 0.000 2.175 375 M HA -0.116 4.373 4.480 0.015 0.000 0.264 375 M C 1.077 177.371 176.300 -0.010 0.000 1.063 375 M CA 1.044 56.337 55.300 -0.013 0.000 1.119 375 M CB -0.488 32.103 32.600 -0.015 0.000 1.377 375 M HN 0.367 nan 8.290 nan 0.000 0.415 376 D N 0.225 120.621 120.400 -0.007 0.000 2.117 376 D HA -0.104 4.545 4.640 0.015 0.000 0.197 376 D C 2.270 178.568 176.300 -0.004 0.000 0.987 376 D CA 1.119 55.116 54.000 -0.006 0.000 0.829 376 D CB -0.338 40.460 40.800 -0.003 0.000 0.961 376 D HN 0.177 nan 8.370 nan 0.000 0.460 377 V N 1.589 121.502 119.914 -0.002 0.000 2.295 377 V HA -0.223 3.906 4.120 0.015 0.000 0.246 377 V C 2.570 178.665 176.094 0.001 0.000 1.049 377 V CA 1.779 64.080 62.300 0.002 0.000 1.024 377 V CB -0.855 30.972 31.823 0.007 0.000 0.648 377 V HN 0.176 nan 8.190 nan 0.000 0.447 378 A N 0.125 122.945 122.820 0.000 0.000 1.858 378 A HA -0.248 4.081 4.320 0.015 0.000 0.216 378 A C 2.288 179.866 177.584 -0.009 0.000 1.190 378 A CA 2.103 54.140 52.037 -0.001 0.000 0.617 378 A CB -0.488 18.505 19.000 -0.011 0.000 0.827 378 A HN 0.546 nan 8.150 nan 0.000 0.443 379 K N -0.742 119.649 120.400 -0.014 0.000 2.147 379 K HA -0.081 4.249 4.320 0.015 0.000 0.205 379 K C 2.060 178.650 176.600 -0.017 0.000 1.049 379 K CA 0.960 57.236 56.287 -0.018 0.000 0.936 379 K CB -0.419 32.071 32.500 -0.017 0.000 0.722 379 K HN 0.481 nan 8.250 nan 0.000 0.446 380 G N 1.657 110.450 108.800 -0.013 0.000 2.422 380 G HA2 -0.218 3.752 3.960 0.015 0.000 0.218 380 G HA3 -0.218 3.752 3.960 0.015 0.000 0.218 380 G C 1.506 176.396 174.900 -0.017 0.000 1.146 380 G CA 0.588 45.680 45.100 -0.013 0.000 0.769 380 G HN 0.132 nan 8.290 nan 0.000 0.547 381 I N 0.402 120.962 120.570 -0.017 0.000 2.179 381 I HA -0.137 4.043 4.170 0.015 0.000 0.242 381 I C 2.664 178.768 176.117 -0.021 0.000 1.088 381 I CA 0.821 62.109 61.300 -0.021 0.000 1.357 381 I CB -0.245 37.744 38.000 -0.018 0.000 1.051 381 I HN 0.129 nan 8.210 nan 0.000 0.409 382 I N 1.127 121.683 120.570 -0.022 0.000 2.151 382 I HA -0.339 3.841 4.170 0.015 0.000 0.243 382 I C 2.097 178.192 176.117 -0.037 0.000 1.080 382 I CA 1.452 62.732 61.300 -0.033 0.000 1.339 382 I CB -0.537 37.440 38.000 -0.038 0.000 1.039 382 I HN 0.328 nan 8.210 nan 0.000 0.409 383 N N 0.528 119.210 118.700 -0.031 0.000 2.381 383 N HA -0.165 4.584 4.740 0.015 0.000 0.182 383 N C 1.460 176.952 175.510 -0.030 0.000 1.025 383 N CA 1.032 54.064 53.050 -0.030 0.000 0.888 383 N CB -0.176 38.297 38.487 -0.024 0.000 0.965 383 N HN 0.566 nan 8.380 nan 0.000 0.438 384 Q N -0.205 119.578 119.800 -0.028 0.000 2.319 384 Q HA 0.291 4.640 4.340 0.015 0.000 0.202 384 Q C -0.187 175.796 176.000 -0.029 0.000 0.896 384 Q CA 0.162 55.949 55.803 -0.028 0.000 0.942 384 Q CB 0.927 29.650 28.738 -0.025 0.000 1.083 384 Q HN 0.295 nan 8.270 nan 0.000 0.510 385 I N 1.503 122.056 120.570 -0.030 0.000 2.411 385 I HA 0.178 4.357 4.170 0.015 0.000 0.284 385 I C -0.275 175.816 176.117 -0.042 0.000 1.012 385 I CA -0.647 60.636 61.300 -0.028 0.000 1.119 385 I CB 1.585 39.578 38.000 -0.012 0.000 1.261 385 I HN -0.051 nan 8.210 nan 0.000 0.448 386 Q N 4.742 124.515 119.800 -0.045 0.000 2.337 386 Q HA 0.370 4.719 4.340 0.015 0.000 0.270 386 Q C -0.192 175.769 176.000 -0.065 0.000 1.002 386 Q CA 0.114 55.883 55.803 -0.056 0.000 0.888 386 Q CB 1.131 29.836 28.738 -0.055 0.000 1.222 386 Q HN 0.837 nan 8.270 nan 0.000 0.400 387 S N -0.298 115.351 115.700 -0.085 0.000 2.615 387 S HA 0.443 4.922 4.470 0.015 0.000 0.268 387 S C 0.597 175.117 174.600 -0.134 0.000 1.146 387 S CA -0.548 57.588 58.200 -0.107 0.000 0.818 387 S CB 0.737 63.864 63.200 -0.122 0.000 1.111 387 S HN 0.612 nan 8.310 nan 0.000 0.465 388 G N 0.530 109.233 108.800 -0.162 0.000 2.459 388 G HA2 0.173 4.142 3.960 0.015 0.000 0.217 388 G HA3 0.173 4.142 3.960 0.015 0.000 0.217 388 G C -0.034 174.742 174.900 -0.206 0.000 1.183 388 G CA 1.335 46.313 45.100 -0.203 0.000 0.776 388 G HN 0.822 nan 8.290 nan 0.000 0.552 389 D N -1.846 118.423 120.400 -0.220 0.000 2.664 389 D HA 0.642 5.291 4.640 0.015 0.000 0.292 389 D C -0.627 175.495 176.300 -0.298 0.000 1.214 389 D CA 0.149 54.005 54.000 -0.239 0.000 0.932 389 D CB 1.854 42.516 40.800 -0.231 0.000 1.420 389 D HN 0.400 nan 8.370 nan 0.000 0.471 390 A N 0.077 122.706 122.820 -0.319 0.000 2.608 390 A HA 0.590 4.919 4.320 0.015 0.000 0.292 390 A C -1.742 175.752 177.584 -0.151 0.000 1.066 390 A CA -0.635 51.256 52.037 -0.244 0.000 0.676 390 A CB 2.066 20.974 19.000 -0.152 0.000 1.277 390 A HN 0.362 nan 8.150 nan 0.000 0.413 391 Q N -0.147 119.654 119.800 0.001 0.000 2.421 391 Q HA 0.635 4.984 4.340 0.015 0.000 0.280 391 Q C -1.553 174.443 176.000 -0.007 0.000 1.085 391 Q CA -0.974 54.857 55.803 0.047 0.000 0.807 391 Q CB 2.851 31.689 28.738 0.167 0.000 1.405 391 Q HN 0.554 nan 8.270 nan 0.000 0.419 392 V N 2.831 122.684 119.914 -0.101 0.000 2.409 392 V HA 0.251 4.380 4.120 0.015 0.000 0.291 392 V C -0.127 175.726 176.094 -0.401 0.000 1.020 392 V CA -0.545 61.629 62.300 -0.209 0.000 0.848 392 V CB 1.249 32.996 31.823 -0.126 0.000 0.990 392 V HN 0.857 nan 8.190 nan 0.000 0.430 393 N N 2.836 120.983 118.700 -0.921 0.000 2.782 393 N HA -0.142 4.607 4.740 0.015 0.000 0.251 393 N C 0.076 175.094 175.510 -0.821 0.000 1.101 393 N CA 1.354 53.669 53.050 -1.225 0.000 0.764 393 N CB -0.967 37.260 38.487 -0.434 0.000 1.122 393 N HN 1.071 nan 8.380 nan 0.000 0.561 394 G N -1.816 106.582 108.800 -0.669 0.000 2.692 394 G HA2 0.704 4.673 3.960 0.015 0.000 0.291 394 G HA3 0.704 4.673 3.960 0.015 0.000 0.291 394 G C -1.453 173.382 174.900 -0.109 0.000 1.423 394 G CA -0.358 44.664 45.100 -0.130 0.000 0.843 394 G HN 0.143 nan 8.290 nan 0.000 0.486 395 V N 1.266 121.152 119.914 -0.048 0.000 2.971 395 V HA 0.553 4.682 4.120 0.015 0.000 0.309 395 V C 0.915 177.027 176.094 0.030 0.000 1.130 395 V CA 0.427 62.492 62.300 -0.392 0.000 0.964 395 V CB 1.684 33.282 31.823 -0.376 0.000 1.029 395 V HN 1.316 nan 8.190 nan 0.000 0.427 396 M N 2.547 122.218 119.600 0.119 0.000 2.811 396 M HA -0.285 4.205 4.480 0.015 0.000 0.150 396 M C 0.729 177.017 176.300 -0.020 0.000 0.694 396 M CA 2.370 57.719 55.300 0.083 0.000 0.571 396 M CB -1.044 31.540 32.600 -0.027 0.000 2.098 396 M HN 0.575 nan 8.290 nan 0.000 0.260 397 L N 1.247 122.607 121.223 0.229 0.000 2.450 397 L HA -0.188 4.161 4.340 0.015 0.000 0.224 397 L C 2.372 179.299 176.870 0.095 0.000 1.149 397 L CA 1.378 56.373 54.840 0.258 0.000 0.816 397 L CB -1.153 41.085 42.059 0.298 0.000 0.932 397 L HN 0.648 nan 8.230 nan 0.000 0.449 398 H N 0.104 119.212 119.070 0.063 0.000 2.421 398 H HA -0.086 4.479 4.556 0.015 0.000 0.298 398 H C 2.014 177.331 175.328 -0.018 0.000 1.087 398 H CA 1.215 57.301 56.048 0.063 0.000 1.330 398 H CB -0.366 29.464 29.762 0.114 0.000 1.388 398 H HN 0.296 nan 8.280 nan 0.000 0.526 399 A N 0.624 122.976 122.820 -0.780 0.000 2.216 399 A HA -0.003 4.326 4.320 0.015 0.000 0.214 399 A C 0.864 178.016 177.584 -0.721 0.000 1.160 399 A CA 0.541 52.066 52.037 -0.854 0.000 0.725 399 A CB -0.854 17.298 19.000 -1.413 0.000 0.784 399 A HN 0.310 nan 8.150 nan 0.000 0.472 400 F N -0.581 119.244 119.950 -0.209 0.000 2.668 400 F HA 0.327 4.862 4.527 0.015 0.000 0.301 400 F C 0.954 176.647 175.800 -0.178 0.000 1.106 400 F CA -0.498 57.369 58.000 -0.221 0.000 1.289 400 F CB 0.097 38.999 39.000 -0.162 0.000 1.006 400 F HN 0.065 nan 8.300 nan 0.000 0.535 401 S N 2.293 117.997 115.700 0.008 0.000 2.449 401 S HA 0.398 4.877 4.470 0.015 0.000 0.310 401 S C -1.697 172.837 174.600 -0.110 0.000 1.096 401 S CA -1.527 56.678 58.200 0.008 0.000 1.095 401 S CB 1.396 64.685 63.200 0.149 0.000 1.007 401 S HN -0.043 nan 8.310 nan 0.000 0.474 402 P HA 0.098 nan 4.420 nan 0.000 0.249 402 P C 0.047 176.998 177.300 -0.583 0.000 1.229 402 P CA 0.322 63.020 63.100 -0.671 0.000 0.788 402 P CB -0.141 30.652 31.700 -1.511 0.000 1.072 403 Y N -0.396 119.855 120.300 -0.082 0.000 2.500 403 Y HA 0.239 4.798 4.550 0.015 0.000 0.270 403 Y C 1.397 177.481 175.900 0.308 0.000 1.134 403 Y CA -0.005 58.169 58.100 0.122 0.000 1.293 403 Y CB -0.003 38.524 38.460 0.111 0.000 1.063 403 Y HN -0.179 nan 8.280 nan 0.000 0.534 404 L N 2.928 124.364 121.223 0.355 0.000 2.287 404 L HA 0.399 4.748 4.340 0.015 0.000 0.287 404 L C -2.488 174.467 176.870 0.143 0.000 1.022 404 L CA -2.287 52.708 54.840 0.259 0.000 0.814 404 L CB 1.396 43.582 42.059 0.211 0.000 1.217 404 L HN -0.200 nan 8.230 nan 0.000 0.420 405 P HA 0.038 nan 4.420 nan 0.000 0.268 405 P C -1.080 176.126 177.300 -0.157 0.000 1.205 405 P CA 0.075 62.832 63.100 -0.572 0.000 0.771 405 P CB 0.368 31.401 31.700 -1.112 0.000 0.858 406 F N 2.968 122.735 119.950 -0.306 0.000 2.449 406 F HA 0.724 5.260 4.527 0.015 0.000 0.342 406 F C 0.089 175.804 175.800 -0.141 0.000 1.127 406 F CA 0.217 58.049 58.000 -0.279 0.000 0.975 406 F CB 1.466 40.096 39.000 -0.617 0.000 1.146 406 F HN 0.556 nan 8.300 nan 0.000 0.444 407 G N 2.770 111.116 108.800 -0.757 0.000 2.355 407 G HA2 0.454 4.423 3.960 0.015 0.000 0.296 407 G HA3 0.454 4.423 3.960 0.015 0.000 0.296 407 G C -1.342 173.289 174.900 -0.447 0.000 1.507 407 G CA -0.232 44.552 45.100 -0.526 0.000 0.823 407 G HN 1.024 nan 8.290 nan 0.000 0.569 408 G N -1.327 107.279 108.800 -0.323 0.000 2.671 408 G HA2 0.772 4.741 3.960 0.015 0.000 0.275 408 G HA3 0.772 4.741 3.960 0.015 0.000 0.275 408 G C -0.785 174.011 174.900 -0.172 0.000 1.368 408 G CA -0.659 44.298 45.100 -0.239 0.000 1.044 408 G HN 1.203 nan 8.290 nan 0.000 0.543 409 I N -1.310 119.179 120.570 -0.134 0.000 2.752 409 I HA 0.520 4.699 4.170 0.015 0.000 0.295 409 I C 0.869 176.934 176.117 -0.086 0.000 1.219 409 I CA 0.552 61.788 61.300 -0.107 0.000 1.030 409 I CB 1.605 39.545 38.000 -0.099 0.000 1.259 409 I HN 1.229 nan 8.210 nan 0.000 0.423 410 G N 4.853 113.607 108.800 -0.077 0.000 2.622 410 G HA2 -0.394 3.575 3.960 0.015 0.000 0.307 410 G HA3 -0.394 3.575 3.960 0.015 0.000 0.307 410 G C 0.904 175.768 174.900 -0.060 0.000 1.226 410 G CA 0.765 45.827 45.100 -0.065 0.000 0.997 410 G HN 1.397 nan 8.290 nan 0.000 0.551 411 A N -0.194 122.599 122.820 -0.045 0.000 2.121 411 A HA 0.267 4.596 4.320 0.015 0.000 0.218 411 A C 2.542 180.107 177.584 -0.032 0.000 1.154 411 A CA 3.050 55.068 52.037 -0.032 0.000 0.679 411 A CB -0.585 18.408 19.000 -0.011 0.000 0.795 411 A HN 2.021 nan 8.150 nan 0.000 0.458 412 S N -1.953 113.719 115.700 -0.047 0.000 2.575 412 S HA 0.480 4.959 4.470 0.015 0.000 0.215 412 S C 0.854 175.398 174.600 -0.093 0.000 0.966 412 S CA 0.560 58.724 58.200 -0.061 0.000 0.911 412 S CB -0.342 62.814 63.200 -0.072 0.000 0.780 412 S HN 1.852 nan 8.310 nan 0.000 0.514 413 G N 1.097 109.841 108.800 -0.093 0.000 2.355 413 G HA2 0.269 4.238 3.960 0.015 0.000 0.619 413 G HA3 0.269 4.238 3.960 0.015 0.000 0.619 413 G C -1.157 173.667 174.900 -0.127 0.000 1.337 413 G CA -0.594 44.437 45.100 -0.114 0.000 0.993 413 G HN 0.766 nan 8.290 nan 0.000 0.599 414 M N -0.607 118.908 119.600 -0.143 0.000 2.393 414 M HA 0.773 5.263 4.480 0.015 0.000 0.299 414 M C 0.327 176.536 176.300 -0.152 0.000 1.103 414 M CA -0.085 55.135 55.300 -0.134 0.000 0.910 414 M CB 1.895 34.424 32.600 -0.119 0.000 1.659 414 M HN 2.827 nan 8.290 nan 0.000 0.445 415 G N 2.246 110.975 108.800 -0.118 0.000 2.699 415 G HA2 0.048 4.017 3.960 0.015 0.000 0.686 415 G HA3 0.048 4.017 3.960 0.015 0.000 0.686 415 G C -1.656 173.204 174.900 -0.067 0.000 1.301 415 G CA -0.802 44.247 45.100 -0.086 0.000 0.816 415 G HN 0.935 nan 8.290 nan 0.000 0.595 416 E N -0.945 119.268 120.200 0.021 0.000 2.416 416 E HA 0.832 5.191 4.350 0.015 0.000 0.273 416 E C -0.055 176.763 176.600 0.364 0.000 0.935 416 E CA -0.553 55.901 56.400 0.090 0.000 0.784 416 E CB 2.055 31.688 29.700 -0.111 0.000 1.301 416 E HN 1.176 nan 8.360 nan 0.000 0.454 417 Y N -2.279 118.102 120.300 0.134 0.000 2.967 417 Y HA 0.673 5.232 4.550 0.015 0.000 0.311 417 Y C -0.804 175.242 175.900 0.244 0.000 1.555 417 Y CA -1.218 57.049 58.100 0.278 0.000 1.084 417 Y CB 1.207 39.924 38.460 0.430 0.000 1.508 417 Y HN 0.662 nan 8.280 nan 0.000 0.457 418 H N -0.422 118.691 119.070 0.071 0.000 4.893 418 H HA 0.123 4.688 4.556 0.015 0.000 0.475 418 H C 0.508 175.928 175.328 0.153 0.000 1.156 418 H CA 0.265 56.302 56.048 -0.018 0.000 1.312 418 H CB -0.898 28.769 29.762 -0.159 0.000 2.428 418 H HN 1.713 nan 8.280 nan 0.000 0.445 419 G N 0.549 109.464 108.800 0.192 0.000 2.602 419 G HA2 -0.461 3.509 3.960 0.015 0.000 0.306 419 G HA3 -0.461 3.509 3.960 0.015 0.000 0.306 419 G C 0.717 175.623 174.900 0.011 0.000 1.301 419 G CA 1.099 46.311 45.100 0.186 0.000 0.974 419 G HN 1.003 nan 8.290 nan 0.000 0.547 420 H N -0.320 118.435 119.070 -0.526 0.000 2.460 420 H HA -0.101 4.464 4.556 0.015 0.000 0.297 420 H C 2.653 177.584 175.328 -0.662 0.000 1.103 420 H CA 1.922 57.210 56.048 -1.267 0.000 1.292 420 H CB -0.127 28.949 29.762 -1.143 0.000 1.376 420 H HN 0.413 nan 8.280 nan 0.000 0.531 421 F N 0.175 120.066 119.950 -0.099 0.000 2.234 421 F HA -0.154 4.382 4.527 0.015 0.000 0.299 421 F C 2.860 178.719 175.800 0.099 0.000 1.087 421 F CA 0.803 58.779 58.000 -0.039 0.000 1.340 421 F CB -0.570 38.455 39.000 0.042 0.000 1.031 421 F HN 0.062 nan 8.300 nan 0.000 0.500 422 S N -0.798 115.115 115.700 0.355 0.000 2.370 422 S HA -0.253 4.226 4.470 0.015 0.000 0.226 422 S C 1.892 176.732 174.600 0.401 0.000 1.033 422 S CA 1.308 59.791 58.200 0.472 0.000 1.011 422 S CB -0.658 62.825 63.200 0.472 0.000 0.852 422 S HN 0.491 nan 8.310 nan 0.000 0.457 423 Y N 2.118 122.472 120.300 0.090 0.000 2.145 423 Y HA -0.059 4.500 4.550 0.015 0.000 0.286 423 Y C 1.839 177.769 175.900 0.050 0.000 1.145 423 Y CA 1.336 59.490 58.100 0.089 0.000 1.148 423 Y CB -0.441 38.021 38.460 0.003 0.000 0.981 423 Y HN 0.146 nan 8.280 nan 0.000 0.507 424 L N -1.105 120.054 121.223 -0.108 0.000 2.201 424 L HA -0.181 4.168 4.340 0.015 0.000 0.212 424 L C 2.256 179.067 176.870 -0.098 0.000 1.105 424 L CA 1.606 56.329 54.840 -0.195 0.000 0.775 424 L CB -0.712 41.228 42.059 -0.199 0.000 0.913 424 L HN 0.179 nan 8.230 nan 0.000 0.440 425 T N -0.902 113.661 114.554 0.015 0.000 2.942 425 T HA -0.044 4.315 4.350 0.015 0.000 0.265 425 T C 1.161 175.692 174.700 -0.282 0.000 1.062 425 T CA 1.015 63.100 62.100 -0.025 0.000 1.139 425 T CB -0.109 68.825 68.868 0.110 0.000 0.883 425 T HN 0.119 nan 8.240 nan 0.000 0.468 426 F N 2.018 121.875 119.950 -0.156 0.000 2.692 426 F HA 0.235 4.771 4.527 0.015 0.000 0.303 426 F C 1.285 176.973 175.800 -0.186 0.000 1.114 426 F CA -0.249 57.614 58.000 -0.230 0.000 1.361 426 F CB 0.053 38.986 39.000 -0.111 0.000 1.063 426 F HN 0.090 nan 8.300 nan 0.000 0.550 427 T N -3.175 111.247 114.554 -0.220 0.000 2.864 427 T HA 0.536 4.895 4.350 0.015 0.000 0.289 427 T C -0.957 173.402 174.700 -0.568 0.000 1.082 427 T CA -0.780 61.024 62.100 -0.492 0.000 1.009 427 T CB 1.925 70.490 68.868 -0.506 0.000 1.234 427 T HN 0.223 nan 8.240 nan 0.000 0.526 428 H N -1.090 117.561 119.070 -0.699 0.000 2.679 428 H HA 0.701 5.266 4.556 0.015 0.000 0.367 428 H C -0.906 174.295 175.328 -0.212 0.000 1.162 428 H CA -1.090 54.721 56.048 -0.395 0.000 1.181 428 H CB 1.352 30.889 29.762 -0.375 0.000 1.693 428 H HN 0.541 nan 8.280 nan 0.000 0.538 429 K N 2.457 122.700 120.400 -0.261 0.000 2.276 429 K HA 0.134 4.463 4.320 0.015 0.000 0.285 429 K C -0.586 175.843 176.600 -0.285 0.000 1.062 429 K CA -0.526 55.616 56.287 -0.243 0.000 0.918 429 K CB 0.874 33.328 32.500 -0.076 0.000 1.055 429 K HN 0.515 nan 8.250 nan 0.000 0.477 430 K N 2.351 122.550 120.400 -0.335 0.000 2.367 430 K HA 0.189 4.518 4.320 0.015 0.000 0.263 430 K C -0.830 175.699 176.600 -0.119 0.000 1.000 430 K CA -0.368 55.794 56.287 -0.208 0.000 0.891 430 K CB 1.095 33.445 32.500 -0.249 0.000 1.117 430 K HN 0.420 nan 8.250 nan 0.000 0.443 431 S N 2.066 117.716 115.700 -0.083 0.000 2.565 431 S HA 0.272 4.751 4.470 0.015 0.000 0.276 431 S C -0.632 173.861 174.600 -0.179 0.000 1.326 431 S CA -0.608 57.526 58.200 -0.111 0.000 1.045 431 S CB 1.154 64.315 63.200 -0.066 0.000 0.918 431 S HN 0.398 nan 8.310 nan 0.000 0.505 432 V N 3.854 123.573 119.914 -0.325 0.000 2.569 432 V HA 0.511 4.641 4.120 0.015 0.000 0.301 432 V C -0.161 175.689 176.094 -0.407 0.000 1.044 432 V CA -0.825 61.205 62.300 -0.449 0.000 0.874 432 V CB 1.639 32.934 31.823 -0.879 0.000 1.002 432 V HN 0.814 nan 8.190 nan 0.000 0.424 433 R N 5.088 125.459 120.500 -0.215 0.000 2.437 433 R HA 0.691 5.040 4.340 0.015 0.000 0.310 433 R C -1.493 174.766 176.300 -0.068 0.000 0.955 433 R CA -0.654 55.375 56.100 -0.118 0.000 0.851 433 R CB 1.302 31.562 30.300 -0.067 0.000 1.161 433 R HN 0.591 nan 8.270 nan 0.000 0.446 434 I N 6.008 126.568 120.570 -0.016 0.000 2.390 434 I HA 0.252 4.431 4.170 0.015 0.000 0.283 434 I C -0.287 175.845 176.117 0.026 0.000 1.016 434 I CA -0.812 60.503 61.300 0.025 0.000 1.151 434 I CB 1.339 39.391 38.000 0.086 0.000 1.293 434 I HN 0.370 nan 8.210 nan 0.000 0.458 435 V N 8.085 128.008 119.914 0.016 0.000 2.509 435 V HA 0.386 4.515 4.120 0.015 0.000 0.284 435 V C -1.369 174.736 176.094 0.018 0.000 1.047 435 V CA -1.052 61.257 62.300 0.015 0.000 0.952 435 V CB 0.855 32.683 31.823 0.008 0.000 0.988 435 V HN 0.635 nan 8.190 nan 0.000 0.469 436 P HA 0.000 nan 4.420 nan 0.000 0.216 436 P CA 0.000 63.111 63.100 0.017 0.000 0.800 436 P CB 0.000 31.710 31.700 0.016 0.000 0.726