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 1k0u_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKLPYKVADI GLAAWGRKAL DIAENEMPGL MRMREMYSAS KPLKGARIAG DATA SEQUENCE CLHMTVETAV LIETLVALGA EVRWSSCNIF STQDHAAAAI AKAGIPVFAW DATA SEQUENCE KGETDEEYLW CIEQTLHFKD GPLNMILDDG GDLTNLIHTK HPQLLSGIRG DATA SEQUENCE ISEETTTGVH NLYKMMANGI LKVPAINVND SVTKSKFDNL YGCRESLIDG DATA SEQUENCE IKRATDVMIA GKVAVVAGYG DVGKGCAQAL RGFGARVIIT EIDPINALQA DATA SEQUENCE AMEGYEVTTM DEACKEGNIF VTTTGCVDII LGRHFEQMKD DAIVCNIGHF DATA SEQUENCE DVEIDVKWLN ENAVEKVNIK PQVDRYLLKN GHRIILLAEG RLVNLGCAMG DATA SEQUENCE HPSFVMSNSF TNQVMAQIEL WTHPDKYPVG VHFLPKKLDE AVAEAHLGKL DATA SEQUENCE NVKLTKLTEK QAQYLGMPIN GPFKPDHYRY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.312 176.300 0.019 0.000 2.045 2 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 2 D CB 0.000 40.739 40.800 -0.101 0.000 0.688 3 K N 0.126 120.546 120.400 0.034 0.000 2.894 3 K HA 0.576 4.896 4.320 -0.001 0.000 0.325 3 K C -0.510 176.191 176.600 0.167 0.000 0.984 3 K CA -0.555 55.799 56.287 0.111 0.000 1.266 3 K CB -0.537 32.074 32.500 0.185 0.000 1.423 3 K HN 0.338 nan 8.250 nan 0.000 0.614 4 L N 0.998 122.348 121.223 0.213 0.000 2.654 4 L HA -0.077 4.262 4.340 -0.001 0.000 0.309 4 L C -1.613 175.362 176.870 0.176 0.000 1.267 4 L CA -0.181 54.752 54.840 0.154 0.000 0.866 4 L CB -1.124 41.028 42.059 0.154 0.000 1.108 4 L HN 0.498 nan 8.230 nan 0.000 0.516 5 P HA -0.142 nan 4.420 nan 0.000 0.217 5 P C -0.285 176.998 177.300 -0.028 0.000 1.148 5 P CA 2.080 65.206 63.100 0.043 0.000 0.828 5 P CB -0.147 31.581 31.700 0.048 0.000 0.783 6 Y N -2.825 117.299 120.300 -0.293 0.000 2.981 6 Y HA 0.613 5.163 4.550 -0.000 0.000 0.359 6 Y C -1.770 173.913 175.900 -0.362 0.000 1.359 6 Y CA -1.979 55.543 58.100 -0.963 0.000 1.105 6 Y CB 0.173 38.269 38.460 -0.608 0.000 1.840 6 Y HN -0.169 nan 8.280 nan 0.000 0.426 7 K N 0.618 121.012 120.400 -0.011 0.000 2.579 7 K HA 0.659 4.979 4.320 -0.001 0.000 0.257 7 K C -1.912 174.918 176.600 0.383 0.000 0.950 7 K CA -0.076 56.340 56.287 0.216 0.000 0.862 7 K CB 1.799 34.526 32.500 0.379 0.000 1.317 7 K HN 1.552 nan 8.250 nan 0.000 0.436 8 V N -1.078 119.027 119.914 0.317 0.000 3.165 8 V HA 0.881 5.001 4.120 -0.001 0.000 0.309 8 V C 0.862 177.048 176.094 0.153 0.000 1.267 8 V CA -0.290 62.191 62.300 0.303 0.000 1.067 8 V CB 1.324 33.288 31.823 0.235 0.000 1.082 8 V HN 0.866 nan 8.190 nan 0.000 0.451 9 A N -0.073 122.861 122.820 0.189 0.000 1.855 9 A HA 0.162 4.482 4.320 -0.001 0.000 0.215 9 A C 0.859 178.482 177.584 0.065 0.000 1.191 9 A CA 2.269 54.357 52.037 0.086 0.000 0.613 9 A CB -0.540 18.570 19.000 0.182 0.000 0.829 9 A HN 1.158 nan 8.150 nan 0.000 0.442 10 D N -2.488 117.976 120.400 0.107 0.000 2.738 10 D HA 0.273 4.913 4.640 -0.001 0.000 0.218 10 D C -0.059 176.302 176.300 0.101 0.000 1.345 10 D CA -0.541 53.516 54.000 0.095 0.000 0.943 10 D CB 0.928 41.788 40.800 0.099 0.000 1.514 10 D HN 0.001 nan 8.370 nan 0.000 0.585 11 I N 2.669 123.296 120.570 0.095 0.000 2.830 11 I HA 0.133 4.303 4.170 -0.001 0.000 0.263 11 I C 1.935 178.089 176.117 0.063 0.000 1.230 11 I CA 1.118 62.458 61.300 0.066 0.000 1.480 11 I CB 0.319 38.372 38.000 0.089 0.000 1.095 11 I HN 0.551 nan 8.210 nan 0.000 0.455 12 G N 0.026 108.873 108.800 0.079 0.000 2.776 12 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.209 12 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.209 12 G C 1.191 176.164 174.900 0.122 0.000 1.145 12 G CA 0.090 45.239 45.100 0.082 0.000 0.791 12 G HN 0.294 nan 8.290 nan 0.000 0.530 13 L N 0.355 121.666 121.223 0.146 0.000 2.585 13 L HA 0.422 4.761 4.340 -0.001 0.000 0.226 13 L C 2.742 179.729 176.870 0.195 0.000 1.113 13 L CA 0.446 55.429 54.840 0.240 0.000 0.876 13 L CB -0.275 41.937 42.059 0.255 0.000 1.072 13 L HN 0.210 nan 8.230 nan 0.000 0.468 14 A N 0.078 122.953 122.820 0.090 0.000 1.865 14 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 14 A C 2.525 180.140 177.584 0.052 0.000 1.191 14 A CA 1.869 53.918 52.037 0.019 0.000 0.623 14 A CB -0.820 18.165 19.000 -0.024 0.000 0.826 14 A HN 0.364 nan 8.150 nan 0.000 0.444 15 A N -1.538 121.338 122.820 0.093 0.000 1.958 15 A HA -0.258 4.062 4.320 -0.001 0.000 0.221 15 A C 1.986 179.686 177.584 0.193 0.000 1.178 15 A CA 2.084 54.187 52.037 0.110 0.000 0.642 15 A CB -0.902 18.161 19.000 0.104 0.000 0.816 15 A HN 0.971 nan 8.150 nan 0.000 0.453 16 W N 0.505 121.828 121.300 0.038 0.000 2.408 16 W HA 0.077 4.736 4.660 -0.001 0.000 0.311 16 W C 2.203 178.755 176.519 0.055 0.000 1.190 16 W CA 1.267 58.655 57.345 0.072 0.000 1.321 16 W CB -1.044 28.490 29.460 0.123 0.000 1.143 16 W HN 0.223 nan 8.180 nan 0.000 0.501 17 G N 0.788 109.519 108.800 -0.115 0.000 2.469 17 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.220 17 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.220 17 G C 1.591 176.314 174.900 -0.296 0.000 1.136 17 G CA 1.421 46.216 45.100 -0.508 0.000 0.759 17 G HN 0.256 nan 8.290 nan 0.000 0.562 18 R N 0.722 121.152 120.500 -0.116 0.000 2.115 18 R HA 0.060 4.400 4.340 -0.001 0.000 0.230 18 R C 2.328 178.608 176.300 -0.033 0.000 1.111 18 R CA 1.501 57.557 56.100 -0.074 0.000 0.976 18 R CB -0.416 29.867 30.300 -0.029 0.000 0.870 18 R HN 0.342 nan 8.270 nan 0.000 0.445 19 K N -0.499 119.921 120.400 0.032 0.000 2.057 19 K HA 0.042 4.362 4.320 -0.001 0.000 0.206 19 K C 2.002 178.628 176.600 0.045 0.000 1.050 19 K CA 1.427 57.764 56.287 0.084 0.000 0.935 19 K CB -0.232 32.394 32.500 0.209 0.000 0.715 19 K HN 0.247 nan 8.250 nan 0.000 0.439 20 A N 0.775 123.578 122.820 -0.029 0.000 1.902 20 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 20 A C 2.038 179.572 177.584 -0.083 0.000 1.181 20 A CA 1.383 53.375 52.037 -0.073 0.000 0.623 20 A CB -0.580 18.248 19.000 -0.286 0.000 0.818 20 A HN 0.138 nan 8.150 nan 0.000 0.443 21 L N 0.008 121.152 121.223 -0.133 0.000 2.046 21 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 21 L C 1.995 178.840 176.870 -0.043 0.000 1.077 21 L CA 1.990 56.770 54.840 -0.101 0.000 0.747 21 L CB -0.592 41.391 42.059 -0.127 0.000 0.896 21 L HN 0.320 nan 8.230 nan 0.000 0.432 22 D N -0.497 119.888 120.400 -0.026 0.000 2.104 22 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 22 D C 2.357 178.666 176.300 0.015 0.000 0.994 22 D CA 1.432 55.431 54.000 -0.001 0.000 0.830 22 D CB -0.083 40.724 40.800 0.012 0.000 0.959 22 D HN 0.297 nan 8.370 nan 0.000 0.452 23 I N 0.818 121.404 120.570 0.026 0.000 2.315 23 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 23 I C 2.417 178.560 176.117 0.043 0.000 1.117 23 I CA 0.768 62.092 61.300 0.041 0.000 1.404 23 I CB -0.199 37.837 38.000 0.058 0.000 1.071 23 I HN -0.080 nan 8.210 nan 0.000 0.419 24 A N 0.674 123.514 122.820 0.033 0.000 1.902 24 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 24 A C 2.191 179.807 177.584 0.053 0.000 1.181 24 A CA 1.583 53.647 52.037 0.045 0.000 0.623 24 A CB -0.555 18.459 19.000 0.022 0.000 0.818 24 A HN 0.423 nan 8.150 nan 0.000 0.443 25 E N -0.342 119.876 120.200 0.030 0.000 2.085 25 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 25 E C 1.790 178.415 176.600 0.042 0.000 0.994 25 E CA 1.124 57.541 56.400 0.029 0.000 0.801 25 E CB -0.291 29.414 29.700 0.008 0.000 0.743 25 E HN 0.704 nan 8.360 nan 0.000 0.453 26 N N 0.489 119.215 118.700 0.043 0.000 2.573 26 N HA -0.139 4.600 4.740 -0.001 0.000 0.187 26 N C 1.119 176.679 175.510 0.082 0.000 1.107 26 N CA 0.499 53.578 53.050 0.048 0.000 0.918 26 N CB 0.268 38.778 38.487 0.038 0.000 0.966 26 N HN 0.148 nan 8.380 nan 0.000 0.448 27 E N -0.198 120.069 120.200 0.111 0.000 2.498 27 E HA 0.136 4.485 4.350 -0.001 0.000 0.203 27 E C -0.222 176.538 176.600 0.267 0.000 1.013 27 E CA 0.062 56.580 56.400 0.196 0.000 0.927 27 E CB 0.536 30.343 29.700 0.178 0.000 1.012 27 E HN 0.401 nan 8.360 nan 0.000 0.482 28 M N 0.984 120.676 119.600 0.154 0.000 2.386 28 M HA 0.248 4.727 4.480 -0.001 0.000 0.245 28 M C -2.191 174.118 176.300 0.015 0.000 0.982 28 M CA -1.707 53.663 55.300 0.115 0.000 0.860 28 M CB 1.266 33.930 32.600 0.108 0.000 1.371 28 M HN -0.257 nan 8.290 nan 0.000 0.425 29 P HA -0.115 nan 4.420 nan 0.000 0.219 29 P C 1.519 178.610 177.300 -0.348 0.000 1.146 29 P CA 1.310 64.278 63.100 -0.219 0.000 0.808 29 P CB 0.181 31.730 31.700 -0.251 0.000 0.779 30 G N -0.041 108.452 108.800 -0.511 0.000 2.434 30 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.214 30 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.214 30 G C 1.497 176.365 174.900 -0.055 0.000 1.202 30 G CA 0.463 45.407 45.100 -0.260 0.000 0.788 30 G HN 0.213 nan 8.290 nan 0.000 0.539 31 L N 0.108 121.343 121.223 0.020 0.000 2.046 31 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 31 L C 3.039 179.912 176.870 0.004 0.000 1.077 31 L CA 0.796 55.662 54.840 0.044 0.000 0.747 31 L CB -0.347 41.759 42.059 0.078 0.000 0.896 31 L HN 0.164 nan 8.230 nan 0.000 0.432 32 M N -0.946 118.643 119.600 -0.018 0.000 2.296 32 M HA -0.157 4.323 4.480 -0.001 0.000 0.265 32 M C 2.261 178.529 176.300 -0.052 0.000 1.064 32 M CA 1.372 56.655 55.300 -0.028 0.000 1.109 32 M CB -1.253 31.331 32.600 -0.027 0.000 1.396 32 M HN 0.083 nan 8.290 nan 0.000 0.430 33 R N 0.455 120.909 120.500 -0.077 0.000 2.073 33 R HA 0.055 4.394 4.340 -0.001 0.000 0.229 33 R C 1.990 178.215 176.300 -0.124 0.000 1.120 33 R CA 1.187 57.225 56.100 -0.104 0.000 0.967 33 R CB -0.447 29.778 30.300 -0.125 0.000 0.862 33 R HN 0.235 nan 8.270 nan 0.000 0.436 34 M N -0.092 119.467 119.600 -0.069 0.000 2.279 34 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 34 M C 1.946 178.237 176.300 -0.015 0.000 1.062 34 M CA 1.389 56.672 55.300 -0.028 0.000 1.099 34 M CB -0.689 31.988 32.600 0.128 0.000 1.394 34 M HN 0.082 nan 8.290 nan 0.000 0.426 35 R N 0.457 120.949 120.500 -0.014 0.000 2.062 35 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 35 R C 2.171 178.454 176.300 -0.029 0.000 1.128 35 R CA 1.393 57.495 56.100 0.003 0.000 0.960 35 R CB -0.148 30.149 30.300 -0.004 0.000 0.855 35 R HN 0.517 nan 8.270 nan 0.000 0.432 36 E N 0.852 121.010 120.200 -0.069 0.000 2.085 36 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 36 E C 1.974 178.508 176.600 -0.110 0.000 0.994 36 E CA 1.693 58.048 56.400 -0.075 0.000 0.801 36 E CB -0.180 29.473 29.700 -0.078 0.000 0.743 36 E HN 0.449 nan 8.360 nan 0.000 0.453 37 M N -1.039 118.416 119.600 -0.240 0.000 2.558 37 M HA 0.068 4.547 4.480 -0.001 0.000 0.255 37 M C 0.690 176.822 176.300 -0.280 0.000 1.113 37 M CA 1.174 56.260 55.300 -0.356 0.000 1.097 37 M CB 0.140 32.365 32.600 -0.625 0.000 1.426 37 M HN 0.011 nan 8.290 nan 0.000 0.488 38 Y N -0.368 119.940 120.300 0.012 0.000 2.471 38 Y HA 0.388 4.938 4.550 -0.000 0.000 0.249 38 Y C 2.447 178.354 175.900 0.012 0.000 1.116 38 Y CA -0.788 57.322 58.100 0.016 0.000 1.240 38 Y CB -0.260 38.212 38.460 0.020 0.000 1.251 38 Y HN 0.155 nan 8.280 nan 0.000 0.527 39 S N 0.538 116.315 115.700 0.128 0.000 2.365 39 S HA -0.247 4.223 4.470 -0.001 0.000 0.225 39 S C 2.307 176.950 174.600 0.072 0.000 1.039 39 S CA 1.758 60.004 58.200 0.077 0.000 1.033 39 S CB -0.242 62.980 63.200 0.037 0.000 0.887 39 S HN 0.524 nan 8.310 nan 0.000 0.447 40 A N 0.825 123.688 122.820 0.070 0.000 1.854 40 A HA -0.010 4.309 4.320 -0.001 0.000 0.214 40 A C 2.312 179.940 177.584 0.074 0.000 1.192 40 A CA 1.816 53.888 52.037 0.060 0.000 0.611 40 A CB -1.125 17.904 19.000 0.048 0.000 0.832 40 A HN 0.541 nan 8.150 nan 0.000 0.442 41 S N 0.251 116.016 115.700 0.109 0.000 2.372 41 S HA -0.178 4.292 4.470 -0.001 0.000 0.227 41 S C 0.635 175.279 174.600 0.074 0.000 1.044 41 S CA 1.343 59.607 58.200 0.107 0.000 1.050 41 S CB -0.394 62.913 63.200 0.178 0.000 0.901 41 S HN 0.536 nan 8.310 nan 0.000 0.447 42 K N 0.002 120.452 120.400 0.082 0.000 3.244 42 K HA -0.118 4.202 4.320 -0.001 0.000 0.270 42 K C -2.272 174.345 176.600 0.028 0.000 1.016 42 K CA 0.823 57.141 56.287 0.050 0.000 0.754 42 K CB -1.749 30.779 32.500 0.046 0.000 1.326 42 K HN 0.409 nan 8.250 nan 0.000 0.465 43 P HA -0.158 nan 4.420 nan 0.000 0.219 43 P C 1.232 178.585 177.300 0.089 0.000 1.146 43 P CA 0.994 64.072 63.100 -0.037 0.000 0.808 43 P CB 0.141 31.710 31.700 -0.218 0.000 0.779 44 L N -0.989 120.251 121.223 0.028 0.000 2.591 44 L HA 0.079 4.418 4.340 -0.001 0.000 0.228 44 L C 1.226 178.067 176.870 -0.047 0.000 1.133 44 L CA -0.348 54.462 54.840 -0.050 0.000 0.880 44 L CB -0.583 41.391 42.059 -0.143 0.000 1.033 44 L HN -0.056 nan 8.230 nan 0.000 0.450 45 K N 0.946 121.393 120.400 0.077 0.000 2.524 45 K HA 0.135 4.454 4.320 -0.001 0.000 0.279 45 K C 1.094 177.806 176.600 0.187 0.000 0.993 45 K CA 1.169 57.508 56.287 0.086 0.000 1.030 45 K CB 0.398 32.949 32.500 0.085 0.000 0.891 45 K HN 0.166 nan 8.250 nan 0.000 0.488 46 G N 1.567 110.426 108.800 0.098 0.000 2.225 46 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.254 46 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.254 46 G C 0.231 175.142 174.900 0.018 0.000 0.988 46 G CA 0.096 45.297 45.100 0.168 0.000 0.625 46 G HN 1.077 nan 8.290 nan 0.000 0.527 47 A N 0.231 122.794 122.820 -0.429 0.000 2.354 47 A HA 0.778 5.098 4.320 -0.001 0.000 0.269 47 A C 0.613 177.816 177.584 -0.636 0.000 1.109 47 A CA -0.134 51.212 52.037 -1.150 0.000 0.800 47 A CB 0.425 18.404 19.000 -1.700 0.000 1.045 47 A HN 0.420 nan 8.150 nan 0.000 0.489 48 R N 2.386 122.459 120.500 -0.711 0.000 2.402 48 R HA 0.321 4.660 4.340 -0.001 0.000 0.290 48 R C -1.308 174.575 176.300 -0.694 0.000 1.321 48 R CA -0.167 55.459 56.100 -0.790 0.000 1.283 48 R CB 0.740 30.254 30.300 -1.309 0.000 1.111 48 R HN 0.703 nan 8.270 nan 0.000 0.578 49 I N 1.806 122.207 120.570 -0.282 0.000 2.441 49 I HA 0.196 4.366 4.170 -0.001 0.000 0.287 49 I C 0.528 176.686 176.117 0.069 0.000 1.049 49 I CA -0.006 61.205 61.300 -0.149 0.000 1.381 49 I CB 1.428 39.374 38.000 -0.091 0.000 1.409 49 I HN 0.438 nan 8.210 nan 0.000 0.523 50 A N 5.635 128.411 122.820 -0.073 0.000 2.316 50 A HA 0.716 5.036 4.320 -0.001 0.000 0.324 50 A C 0.174 177.521 177.584 -0.394 0.000 1.375 50 A CA -0.445 51.534 52.037 -0.098 0.000 0.882 50 A CB 0.325 19.277 19.000 -0.080 0.000 1.152 50 A HN 0.816 nan 8.150 nan 0.000 0.512 51 G N -0.315 108.031 108.800 -0.756 0.000 2.412 51 G HA2 0.471 4.431 3.960 -0.001 0.000 0.318 51 G HA3 0.471 4.431 3.960 -0.001 0.000 0.318 51 G C -0.576 173.548 174.900 -1.293 0.000 1.146 51 G CA -0.384 43.866 45.100 -1.416 0.000 0.882 51 G HN 0.969 nan 8.290 nan 0.000 0.501 52 C N 2.985 121.757 119.300 -0.881 0.000 3.328 52 C HA 0.694 5.154 4.460 -0.001 0.000 0.230 52 C C -0.656 174.169 174.990 -0.276 0.000 1.232 52 C CA -0.618 58.099 59.018 -0.502 0.000 1.431 52 C CB -1.784 25.767 27.740 -0.313 0.000 1.818 52 C HN 0.614 nan 8.230 nan 0.000 0.484 53 L N 4.498 125.676 121.223 -0.074 0.000 2.422 53 L HA 0.582 4.921 4.340 -0.001 0.000 0.264 53 L C -0.146 176.893 176.870 0.282 0.000 0.984 53 L CA -0.267 54.664 54.840 0.151 0.000 0.819 53 L CB 1.505 43.838 42.059 0.457 0.000 1.330 53 L HN 0.523 nan 8.230 nan 0.000 0.410 54 H N 3.572 122.812 119.070 0.284 0.000 3.173 54 H HA -0.079 4.476 4.556 -0.001 0.000 0.311 54 H C 0.024 175.488 175.328 0.227 0.000 0.972 54 H CA 0.227 56.408 56.048 0.221 0.000 1.384 54 H CB 0.399 30.254 29.762 0.156 0.000 1.349 54 H HN 0.424 nan 8.280 nan 0.000 0.582 55 M N 4.410 124.185 119.600 0.292 0.000 2.974 55 M HA 0.067 4.547 4.480 -0.001 0.000 0.301 55 M C -0.187 176.176 176.300 0.105 0.000 1.409 55 M CA -0.305 55.091 55.300 0.160 0.000 1.515 55 M CB -0.784 31.918 32.600 0.169 0.000 1.163 55 M HN 0.669 nan 8.290 nan 0.000 0.520 56 T N -0.784 113.822 114.554 0.085 0.000 2.919 56 T HA 0.525 4.874 4.350 -0.001 0.000 0.282 56 T C 1.031 175.722 174.700 -0.016 0.000 1.020 56 T CA -0.958 61.183 62.100 0.069 0.000 0.994 56 T CB 0.840 69.778 68.868 0.118 0.000 1.180 56 T HN 0.127 nan 8.240 nan 0.000 0.566 57 V N 1.005 120.898 119.914 -0.034 0.000 2.407 57 V HA -0.111 4.008 4.120 -0.001 0.000 0.248 57 V C 2.683 178.759 176.094 -0.030 0.000 1.055 57 V CA 2.054 64.287 62.300 -0.112 0.000 1.049 57 V CB -1.133 30.611 31.823 -0.132 0.000 0.662 57 V HN 0.854 nan 8.190 nan 0.000 0.455 58 E N 0.172 120.420 120.200 0.081 0.000 2.051 58 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 58 E C 2.302 179.080 176.600 0.295 0.000 0.991 58 E CA 1.786 58.317 56.400 0.218 0.000 0.799 58 E CB -0.732 29.120 29.700 0.253 0.000 0.748 58 E HN 0.529 nan 8.360 nan 0.000 0.449 59 T N 0.522 115.193 114.554 0.195 0.000 2.881 59 T HA -0.136 4.214 4.350 -0.001 0.000 0.270 59 T C 1.868 176.295 174.700 -0.455 0.000 1.068 59 T CA 1.099 63.051 62.100 -0.248 0.000 1.131 59 T CB -0.307 68.442 68.868 -0.198 0.000 0.871 59 T HN 0.285 nan 8.240 nan 0.000 0.479 60 A N 1.010 123.659 122.820 -0.286 0.000 1.933 60 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 60 A C 2.522 179.950 177.584 -0.260 0.000 1.175 60 A CA 1.279 53.131 52.037 -0.309 0.000 0.628 60 A CB -0.828 18.032 19.000 -0.232 0.000 0.814 60 A HN 0.396 nan 8.150 nan 0.000 0.444 61 V N -0.261 119.555 119.914 -0.164 0.000 2.548 61 V HA -0.183 3.937 4.120 -0.001 0.000 0.249 61 V C 2.438 178.442 176.094 -0.151 0.000 1.055 61 V CA 1.678 63.916 62.300 -0.104 0.000 1.065 61 V CB -0.797 31.025 31.823 -0.001 0.000 0.681 61 V HN 0.609 nan 8.190 nan 0.000 0.462 62 L N 0.345 121.403 121.223 -0.276 0.000 2.027 62 L HA -0.094 4.245 4.340 -0.001 0.000 0.206 62 L C 2.213 178.866 176.870 -0.362 0.000 1.074 62 L CA 1.908 56.519 54.840 -0.382 0.000 0.745 62 L CB -0.481 41.067 42.059 -0.851 0.000 0.898 62 L HN 0.207 nan 8.230 nan 0.000 0.433 63 I N -0.307 119.951 120.570 -0.520 0.000 2.163 63 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 63 I C 2.374 178.360 176.117 -0.219 0.000 1.085 63 I CA 1.544 62.581 61.300 -0.439 0.000 1.347 63 I CB -0.574 37.076 38.000 -0.583 0.000 1.044 63 I HN 0.366 nan 8.210 nan 0.000 0.408 64 E N 0.211 120.292 120.200 -0.199 0.000 2.268 64 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 64 E C 2.095 178.647 176.600 -0.080 0.000 0.995 64 E CA 1.387 57.714 56.400 -0.121 0.000 0.836 64 E CB -0.075 29.558 29.700 -0.113 0.000 0.763 64 E HN 0.520 nan 8.360 nan 0.000 0.491 65 T N 1.436 115.939 114.554 -0.085 0.000 2.809 65 T HA -0.019 4.331 4.350 -0.001 0.000 0.260 65 T C 2.058 176.743 174.700 -0.024 0.000 1.039 65 T CA 0.416 62.493 62.100 -0.038 0.000 1.141 65 T CB -0.106 68.747 68.868 -0.025 0.000 0.869 65 T HN 0.067 nan 8.240 nan 0.000 0.437 66 L N 1.024 122.218 121.223 -0.047 0.000 2.043 66 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 66 L C 2.632 179.486 176.870 -0.027 0.000 1.075 66 L CA 1.054 55.876 54.840 -0.031 0.000 0.752 66 L CB -0.759 41.288 42.059 -0.020 0.000 0.891 66 L HN 0.152 nan 8.230 nan 0.000 0.432 67 V N -0.084 119.812 119.914 -0.029 0.000 2.358 67 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 67 V C 2.736 178.824 176.094 -0.010 0.000 1.047 67 V CA 1.675 63.964 62.300 -0.019 0.000 1.035 67 V CB -0.948 30.860 31.823 -0.025 0.000 0.658 67 V HN 0.490 nan 8.190 nan 0.000 0.452 68 A N -0.270 122.545 122.820 -0.008 0.000 2.024 68 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 68 A C 1.867 179.467 177.584 0.027 0.000 1.164 68 A CA 1.539 53.581 52.037 0.008 0.000 0.643 68 A CB -0.454 18.552 19.000 0.010 0.000 0.806 68 A HN 0.446 nan 8.150 nan 0.000 0.451 69 L N -0.842 120.396 121.223 0.026 0.000 2.645 69 L HA 0.254 4.593 4.340 -0.001 0.000 0.235 69 L C 1.697 178.572 176.870 0.009 0.000 1.150 69 L CA 0.966 55.827 54.840 0.034 0.000 0.911 69 L CB -0.681 41.391 42.059 0.022 0.000 1.077 69 L HN 0.610 nan 8.230 nan 0.000 0.438 70 G N -1.482 107.320 108.800 0.004 0.000 2.159 70 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.256 70 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.256 70 G C 0.635 175.518 174.900 -0.029 0.000 0.977 70 G CA 0.229 45.329 45.100 0.001 0.000 0.652 70 G HN 0.679 nan 8.290 nan 0.000 0.531 71 A N -0.422 122.364 122.820 -0.057 0.000 2.296 71 A HA 0.678 4.998 4.320 -0.001 0.000 0.264 71 A C 0.357 177.922 177.584 -0.032 0.000 1.097 71 A CA 0.182 52.155 52.037 -0.106 0.000 0.811 71 A CB 0.470 19.391 19.000 -0.133 0.000 1.072 71 A HN 0.421 nan 8.150 nan 0.000 0.495 72 E N -0.032 120.162 120.200 -0.011 0.000 2.155 72 E HA 0.504 4.854 4.350 -0.001 0.000 0.264 72 E C -1.450 175.326 176.600 0.294 0.000 0.886 72 E CA -0.422 56.064 56.400 0.142 0.000 0.752 72 E CB 1.615 31.444 29.700 0.216 0.000 1.133 72 E HN 0.429 nan 8.360 nan 0.000 0.414 73 V N 3.483 123.526 119.914 0.214 0.000 2.628 73 V HA 0.560 4.680 4.120 -0.001 0.000 0.306 73 V C -0.107 176.044 176.094 0.094 0.000 1.045 73 V CA -0.953 61.488 62.300 0.235 0.000 0.905 73 V CB 1.900 33.857 31.823 0.224 0.000 0.997 73 V HN 0.593 nan 8.190 nan 0.000 0.436 74 R N 2.945 123.491 120.500 0.076 0.000 2.473 74 R HA 0.337 4.677 4.340 -0.001 0.000 0.303 74 R C -1.408 174.961 176.300 0.116 0.000 1.002 74 R CA -0.354 55.724 56.100 -0.037 0.000 0.884 74 R CB 2.019 32.059 30.300 -0.433 0.000 1.173 74 R HN 0.792 nan 8.270 nan 0.000 0.464 75 W N 1.577 122.886 121.300 0.015 0.000 2.594 75 W HA 0.505 5.165 4.660 -0.000 0.000 0.365 75 W C -0.135 176.421 176.519 0.063 0.000 1.196 75 W CA -0.119 57.232 57.345 0.010 0.000 1.258 75 W CB 2.220 31.668 29.460 -0.021 0.000 1.405 75 W HN 0.526 nan 8.180 nan 0.000 0.640 76 S N 0.884 116.633 115.700 0.082 0.000 2.565 76 S HA 0.266 4.736 4.470 -0.001 0.000 0.274 76 S C -1.143 173.525 174.600 0.113 0.000 1.144 76 S CA -0.684 57.572 58.200 0.093 0.000 0.849 76 S CB 1.181 64.303 63.200 -0.129 0.000 1.103 76 S HN 0.454 nan 8.310 nan 0.000 0.455 77 S N 0.516 116.310 115.700 0.156 0.000 2.586 77 S HA 0.381 4.851 4.470 -0.001 0.000 0.274 77 S C 1.136 175.832 174.600 0.159 0.000 1.281 77 S CA -0.213 58.100 58.200 0.189 0.000 1.035 77 S CB 0.147 63.468 63.200 0.203 0.000 0.962 77 S HN 1.706 nan 8.310 nan 0.000 0.512 78 C N 3.554 122.911 119.300 0.095 0.000 2.525 78 C HA 0.540 5.000 4.460 -0.001 0.000 0.313 78 C C 0.333 175.413 174.990 0.150 0.000 1.311 78 C CA -0.995 58.115 59.018 0.154 0.000 1.725 78 C CB -2.289 25.413 27.740 -0.063 0.000 1.926 78 C HN 0.755 nan 8.230 nan 0.000 0.595 79 N N 0.805 119.615 118.700 0.182 0.000 2.431 79 N HA 0.263 5.002 4.740 -0.001 0.000 0.275 79 N C 0.484 175.933 175.510 -0.101 0.000 1.091 79 N CA -0.331 52.705 53.050 -0.023 0.000 0.922 79 N CB 1.602 40.190 38.487 0.169 0.000 1.666 79 N HN 0.417 nan 8.380 nan 0.000 0.484 80 I N -0.658 119.667 120.570 -0.409 0.000 2.916 80 I HA 0.047 4.216 4.170 -0.001 0.000 0.267 80 I C -0.065 175.741 176.117 -0.519 0.000 1.263 80 I CA 1.128 62.108 61.300 -0.532 0.000 1.471 80 I CB -0.202 37.321 38.000 -0.795 0.000 1.089 80 I HN 0.230 nan 8.210 nan 0.000 0.468 81 F N 0.752 120.696 119.950 -0.011 0.000 2.789 81 F HA 0.186 4.713 4.527 -0.001 0.000 0.320 81 F C 2.531 178.354 175.800 0.038 0.000 1.079 81 F CA 0.169 58.180 58.000 0.019 0.000 1.205 81 F CB -0.414 38.594 39.000 0.014 0.000 1.046 81 F HN 0.097 nan 8.300 nan 0.000 0.586 82 S N -0.730 115.093 115.700 0.206 0.000 2.515 82 S HA -0.042 4.428 4.470 -0.001 0.000 0.231 82 S C 0.851 175.556 174.600 0.175 0.000 0.987 82 S CA 0.348 58.644 58.200 0.160 0.000 0.936 82 S CB -1.295 62.040 63.200 0.225 0.000 0.766 82 S HN 0.167 nan 8.310 nan 0.000 0.528 83 T N 2.372 117.032 114.554 0.177 0.000 2.930 83 T HA 0.240 4.589 4.350 -0.001 0.000 0.306 83 T C -0.344 174.454 174.700 0.162 0.000 1.045 83 T CA -0.148 62.055 62.100 0.171 0.000 1.134 83 T CB 0.790 69.753 68.868 0.158 0.000 0.961 83 T HN 0.362 nan 8.240 nan 0.000 0.545 84 Q N 1.393 121.285 119.800 0.152 0.000 2.400 84 Q HA 0.178 4.518 4.340 -0.001 0.000 0.255 84 Q C 0.226 176.341 176.000 0.191 0.000 1.008 84 Q CA -0.565 55.334 55.803 0.160 0.000 0.841 84 Q CB 1.021 29.867 28.738 0.180 0.000 1.220 84 Q HN 0.545 nan 8.270 nan 0.000 0.474 85 D N 0.981 121.492 120.400 0.186 0.000 2.221 85 D HA -0.197 4.443 4.640 -0.001 0.000 0.204 85 D C 1.557 177.964 176.300 0.178 0.000 0.982 85 D CA 1.309 55.423 54.000 0.190 0.000 0.857 85 D CB 0.279 41.196 40.800 0.195 0.000 0.934 85 D HN 0.663 nan 8.370 nan 0.000 0.475 86 H N -0.016 118.986 119.070 -0.113 0.000 2.448 86 H HA 0.275 4.831 4.556 -0.001 0.000 0.292 86 H C 1.852 177.048 175.328 -0.220 0.000 1.035 86 H CA 1.117 57.041 56.048 -0.206 0.000 1.349 86 H CB -0.747 28.640 29.762 -0.626 0.000 1.425 86 H HN 0.029 nan 8.280 nan 0.000 0.539 87 A N 1.853 124.440 122.820 -0.389 0.000 1.873 87 A HA 0.101 4.421 4.320 -0.001 0.000 0.215 87 A C 2.757 180.218 177.584 -0.206 0.000 1.186 87 A CA 2.015 53.795 52.037 -0.428 0.000 0.616 87 A CB -1.188 17.627 19.000 -0.309 0.000 0.823 87 A HN 0.588 nan 8.150 nan 0.000 0.442 88 A N -0.165 122.606 122.820 -0.082 0.000 1.933 88 A HA 0.157 4.477 4.320 -0.001 0.000 0.218 88 A C 2.457 179.984 177.584 -0.095 0.000 1.175 88 A CA 2.053 54.059 52.037 -0.052 0.000 0.628 88 A CB -0.917 18.119 19.000 0.060 0.000 0.814 88 A HN 1.033 nan 8.150 nan 0.000 0.444 89 A N -0.155 122.625 122.820 -0.067 0.000 1.902 89 A HA 0.184 4.503 4.320 -0.001 0.000 0.217 89 A C 2.479 179.974 177.584 -0.148 0.000 1.181 89 A CA 1.947 53.931 52.037 -0.088 0.000 0.623 89 A CB -0.931 18.069 19.000 0.001 0.000 0.818 89 A HN 1.038 nan 8.150 nan 0.000 0.443 90 A N -0.325 122.404 122.820 -0.151 0.000 1.930 90 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 90 A C 2.002 179.481 177.584 -0.176 0.000 1.175 90 A CA 1.495 53.439 52.037 -0.155 0.000 0.627 90 A CB -0.395 18.497 19.000 -0.179 0.000 0.815 90 A HN 0.396 nan 8.150 nan 0.000 0.443 91 I N -0.196 120.255 120.570 -0.198 0.000 2.233 91 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 91 I C 2.931 178.901 176.117 -0.245 0.000 1.093 91 I CA 1.364 62.542 61.300 -0.203 0.000 1.380 91 I CB -1.520 36.357 38.000 -0.204 0.000 1.067 91 I HN 0.356 nan 8.210 nan 0.000 0.413 92 A N 0.822 123.431 122.820 -0.351 0.000 1.877 92 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 92 A C 2.289 179.548 177.584 -0.543 0.000 1.186 92 A CA 2.062 53.719 52.037 -0.634 0.000 0.620 92 A CB -0.568 17.730 19.000 -1.170 0.000 0.822 92 A HN 0.288 nan 8.150 nan 0.000 0.443 93 K N 0.592 120.755 120.400 -0.395 0.000 2.211 93 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 93 K C 1.601 178.112 176.600 -0.150 0.000 1.047 93 K CA 1.618 57.771 56.287 -0.223 0.000 0.935 93 K CB -0.571 31.846 32.500 -0.139 0.000 0.728 93 K HN 0.346 nan 8.250 nan 0.000 0.452 94 A N -0.859 121.866 122.820 -0.159 0.000 2.206 94 A HA 0.283 4.602 4.320 -0.001 0.000 0.211 94 A C 1.579 179.108 177.584 -0.091 0.000 1.158 94 A CA 0.923 52.895 52.037 -0.110 0.000 0.761 94 A CB -0.495 18.438 19.000 -0.113 0.000 0.801 94 A HN 0.578 nan 8.150 nan 0.000 0.473 95 G N -1.248 107.485 108.800 -0.113 0.000 2.195 95 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.224 95 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.224 95 G C 0.107 174.973 174.900 -0.058 0.000 0.990 95 G CA 0.028 45.091 45.100 -0.062 0.000 0.639 95 G HN 0.452 nan 8.290 nan 0.000 0.514 96 I N 2.571 123.084 120.570 -0.094 0.000 2.396 96 I HA 0.297 4.467 4.170 -0.001 0.000 0.289 96 I C -2.005 174.066 176.117 -0.076 0.000 1.056 96 I CA -2.146 59.113 61.300 -0.068 0.000 1.365 96 I CB 1.162 39.116 38.000 -0.077 0.000 1.407 96 I HN -0.160 nan 8.210 nan 0.000 0.509 97 P HA 0.014 nan 4.420 nan 0.000 0.263 97 P C -0.543 176.746 177.300 -0.019 0.000 1.276 97 P CA 0.197 63.282 63.100 -0.026 0.000 0.986 97 P CB 0.314 32.077 31.700 0.105 0.000 1.105 98 V N 5.474 125.270 119.914 -0.196 0.000 2.495 98 V HA 0.563 4.683 4.120 -0.001 0.000 0.298 98 V C -1.258 174.720 176.094 -0.193 0.000 1.031 98 V CA -0.793 61.493 62.300 -0.022 0.000 0.871 98 V CB 0.610 32.430 31.823 -0.005 0.000 0.988 98 V HN 0.223 nan 8.190 nan 0.000 0.432 99 F N 6.415 126.486 119.950 0.200 0.000 2.453 99 F HA 0.846 5.372 4.527 -0.001 0.000 0.358 99 F C 0.311 176.270 175.800 0.266 0.000 1.129 99 F CA -0.083 58.087 58.000 0.284 0.000 1.200 99 F CB 1.438 40.534 39.000 0.160 0.000 1.431 99 F HN 0.753 nan 8.300 nan 0.000 0.503 100 A N 2.593 125.668 122.820 0.425 0.000 2.566 100 A HA 0.791 5.111 4.320 -0.001 0.000 0.297 100 A C -2.130 175.691 177.584 0.395 0.000 1.059 100 A CA -0.713 51.498 52.037 0.290 0.000 0.691 100 A CB 1.104 20.240 19.000 0.227 0.000 1.282 100 A HN 0.711 nan 8.150 nan 0.000 0.401 101 W N 1.418 122.839 121.300 0.202 0.000 3.479 101 W HA 0.695 5.354 4.660 -0.001 0.000 0.304 101 W C -0.888 175.737 176.519 0.176 0.000 1.243 101 W CA -0.987 56.461 57.345 0.172 0.000 1.202 101 W CB 0.878 30.434 29.460 0.160 0.000 1.346 101 W HN 0.781 nan 8.180 nan 0.000 0.539 102 K N 2.613 123.225 120.400 0.354 0.000 2.447 102 K HA 0.428 4.748 4.320 -0.001 0.000 0.281 102 K C 0.914 177.745 176.600 0.385 0.000 1.031 102 K CA 1.494 57.953 56.287 0.286 0.000 1.019 102 K CB 0.082 32.747 32.500 0.275 0.000 0.918 102 K HN 1.533 nan 8.250 nan 0.000 0.476 103 G N 3.067 112.047 108.800 0.300 0.000 2.370 103 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.268 103 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.268 103 G C -0.518 174.528 174.900 0.243 0.000 1.122 103 G CA 0.026 45.358 45.100 0.387 0.000 0.963 103 G HN 0.674 nan 8.290 nan 0.000 0.500 104 E N -0.046 120.025 120.200 -0.216 0.000 2.359 104 E HA 0.649 4.999 4.350 -0.001 0.000 0.255 104 E C 0.915 177.487 176.600 -0.047 0.000 1.191 104 E CA -0.121 56.126 56.400 -0.254 0.000 0.952 104 E CB 0.679 29.902 29.700 -0.794 0.000 1.152 104 E HN 0.475 nan 8.360 nan 0.000 0.496 105 T N -2.175 112.421 114.554 0.070 0.000 2.945 105 T HA 0.158 4.507 4.350 -0.001 0.000 0.286 105 T C 0.418 175.147 174.700 0.048 0.000 1.025 105 T CA -0.844 61.293 62.100 0.062 0.000 1.039 105 T CB 1.236 70.179 68.868 0.126 0.000 1.068 105 T HN 0.182 nan 8.240 nan 0.000 0.497 106 D N 0.816 121.230 120.400 0.024 0.000 2.172 106 D HA -0.118 4.522 4.640 -0.001 0.000 0.196 106 D C 1.798 178.181 176.300 0.139 0.000 0.999 106 D CA 1.616 55.647 54.000 0.052 0.000 0.856 106 D CB -0.054 40.761 40.800 0.026 0.000 0.934 106 D HN 0.749 nan 8.370 nan 0.000 0.453 107 E N 0.708 120.981 120.200 0.121 0.000 2.028 107 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 107 E C 2.071 178.786 176.600 0.192 0.000 0.988 107 E CA 0.843 57.327 56.400 0.139 0.000 0.799 107 E CB -0.242 29.523 29.700 0.107 0.000 0.755 107 E HN 0.399 nan 8.360 nan 0.000 0.447 108 E N -0.337 119.984 120.200 0.202 0.000 2.153 108 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 108 E C 1.801 178.533 176.600 0.221 0.000 0.988 108 E CA 0.867 57.434 56.400 0.277 0.000 0.811 108 E CB -0.203 29.742 29.700 0.408 0.000 0.746 108 E HN 0.298 nan 8.360 nan 0.000 0.466 109 Y N 1.360 121.653 120.300 -0.010 0.000 2.145 109 Y HA -0.216 4.334 4.550 -0.001 0.000 0.286 109 Y C 2.033 177.939 175.900 0.011 0.000 1.145 109 Y CA 1.349 59.407 58.100 -0.070 0.000 1.148 109 Y CB -0.213 38.181 38.460 -0.110 0.000 0.981 109 Y HN 0.006 nan 8.280 nan 0.000 0.507 110 L N -0.921 120.321 121.223 0.032 0.000 2.056 110 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 110 L C 2.318 179.160 176.870 -0.047 0.000 1.078 110 L CA 1.972 56.775 54.840 -0.063 0.000 0.749 110 L CB -0.654 41.451 42.059 0.076 0.000 0.901 110 L HN 0.607 nan 8.230 nan 0.000 0.433 111 W N 0.422 121.675 121.300 -0.079 0.000 2.335 111 W HA -0.284 4.376 4.660 -0.001 0.000 0.311 111 W C 2.627 179.062 176.519 -0.141 0.000 1.213 111 W CA 2.082 59.389 57.345 -0.064 0.000 1.274 111 W CB -0.641 28.833 29.460 0.024 0.000 1.148 111 W HN 0.181 nan 8.180 nan 0.000 0.498 112 C N 0.460 119.790 119.300 0.050 0.000 2.401 112 C HA -0.241 4.219 4.460 -0.001 0.000 0.276 112 C C 2.724 177.441 174.990 -0.455 0.000 1.233 112 C CA 1.354 60.260 59.018 -0.187 0.000 1.753 112 C CB -1.531 26.229 27.740 0.033 0.000 2.029 112 C HN 0.398 nan 8.230 nan 0.000 0.478 113 I N 0.703 121.004 120.570 -0.449 0.000 2.202 113 I HA -0.165 4.005 4.170 -0.001 0.000 0.242 113 I C 2.552 178.395 176.117 -0.457 0.000 1.091 113 I CA 1.441 62.468 61.300 -0.455 0.000 1.368 113 I CB -0.740 36.986 38.000 -0.457 0.000 1.058 113 I HN 0.441 nan 8.210 nan 0.000 0.410 114 E N 0.576 120.508 120.200 -0.447 0.000 2.204 114 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 114 E C 2.052 178.337 176.600 -0.525 0.000 0.990 114 E CA 0.801 56.950 56.400 -0.418 0.000 0.821 114 E CB -0.223 29.310 29.700 -0.279 0.000 0.750 114 E HN 0.497 nan 8.360 nan 0.000 0.477 115 Q N -0.030 119.277 119.800 -0.820 0.000 2.291 115 Q HA -0.091 4.249 4.340 -0.001 0.000 0.206 115 Q C 2.091 177.619 176.000 -0.788 0.000 0.976 115 Q CA 1.598 56.748 55.803 -1.089 0.000 0.875 115 Q CB -0.514 27.024 28.738 -2.001 0.000 0.927 115 Q HN 0.432 nan 8.270 nan 0.000 0.450 116 T N -3.432 110.788 114.554 -0.556 0.000 3.086 116 T HA 0.180 4.530 4.350 -0.001 0.000 0.250 116 T C 1.734 176.313 174.700 -0.202 0.000 1.074 116 T CA -0.108 61.779 62.100 -0.355 0.000 0.988 116 T CB -0.054 68.645 68.868 -0.281 0.000 0.988 116 T HN 0.114 nan 8.240 nan 0.000 0.530 117 L N 0.133 121.184 121.223 -0.287 0.000 2.109 117 L HA 0.162 4.502 4.340 -0.001 0.000 0.207 117 L C 1.054 177.732 176.870 -0.321 0.000 1.086 117 L CA 0.723 55.354 54.840 -0.348 0.000 0.760 117 L CB -0.425 41.297 42.059 -0.563 0.000 0.910 117 L HN 0.392 nan 8.230 nan 0.000 0.437 118 H N -0.587 118.518 119.070 0.058 0.000 2.481 118 H HA 0.359 4.914 4.556 -0.001 0.000 0.333 118 H C -0.749 174.698 175.328 0.198 0.000 1.066 118 H CA -0.657 55.481 56.048 0.150 0.000 1.209 118 H CB 1.287 31.067 29.762 0.031 0.000 1.445 118 H HN -0.160 nan 8.280 nan 0.000 0.488 119 F N 1.970 121.950 119.950 0.050 0.000 2.461 119 F HA 0.169 4.695 4.527 -0.001 0.000 0.332 119 F C 2.005 177.830 175.800 0.040 0.000 1.073 119 F CA -1.157 56.860 58.000 0.028 0.000 1.017 119 F CB 0.841 39.837 39.000 -0.007 0.000 1.301 119 F HN 0.364 nan 8.300 nan 0.000 0.492 120 K N 0.245 120.774 120.400 0.216 0.000 1.978 120 K HA -0.188 4.132 4.320 -0.001 0.000 0.214 120 K C 0.383 177.055 176.600 0.121 0.000 1.049 120 K CA 2.271 58.634 56.287 0.127 0.000 0.939 120 K CB -0.991 31.568 32.500 0.099 0.000 0.721 120 K HN 0.591 nan 8.250 nan 0.000 0.441 121 D N 0.701 121.178 120.400 0.130 0.000 2.325 121 D HA 0.303 4.942 4.640 -0.001 0.000 0.234 121 D C 0.692 177.038 176.300 0.077 0.000 1.122 121 D CA 0.363 54.414 54.000 0.087 0.000 0.850 121 D CB 0.514 41.355 40.800 0.069 0.000 0.921 121 D HN 0.555 nan 8.370 nan 0.000 0.513 122 G N 0.049 108.916 108.800 0.112 0.000 2.369 122 G HA2 0.123 4.083 3.960 -0.001 0.000 0.307 122 G HA3 0.123 4.083 3.960 -0.001 0.000 0.307 122 G C -3.190 171.779 174.900 0.115 0.000 1.327 122 G CA -1.148 44.006 45.100 0.089 0.000 0.963 122 G HN -0.076 nan 8.290 nan 0.000 0.590 123 P HA 0.458 nan 4.420 nan 0.000 0.277 123 P C 0.661 177.819 177.300 -0.237 0.000 1.271 123 P CA -0.599 62.512 63.100 0.018 0.000 0.795 123 P CB 0.595 32.309 31.700 0.024 0.000 1.101 124 L N -0.193 120.844 121.223 -0.310 0.000 2.540 124 L HA 0.190 4.530 4.340 -0.001 0.000 0.276 124 L C 0.651 177.314 176.870 -0.346 0.000 1.212 124 L CA -0.053 54.489 54.840 -0.497 0.000 0.893 124 L CB -0.483 41.405 42.059 -0.285 0.000 1.138 124 L HN 0.317 nan 8.230 nan 0.000 0.491 125 N N 2.852 121.320 118.700 -0.387 0.000 2.177 125 N HA 0.284 5.024 4.740 -0.001 0.000 0.218 125 N C -0.436 174.973 175.510 -0.167 0.000 1.182 125 N CA -0.200 52.735 53.050 -0.190 0.000 0.882 125 N CB 0.619 39.048 38.487 -0.097 0.000 1.052 125 N HN 0.574 nan 8.380 nan 0.000 0.519 126 M N 0.532 119.974 119.600 -0.264 0.000 2.603 126 M HA 0.467 4.946 4.480 -0.001 0.000 0.275 126 M C -1.703 174.475 176.300 -0.203 0.000 1.226 126 M CA -0.486 54.685 55.300 -0.215 0.000 0.870 126 M CB 2.429 34.839 32.600 -0.317 0.000 1.716 126 M HN -0.081 nan 8.290 nan 0.000 0.482 127 I N 2.240 122.713 120.570 -0.160 0.000 2.533 127 I HA 0.484 4.654 4.170 -0.001 0.000 0.290 127 I C -1.075 174.943 176.117 -0.165 0.000 1.056 127 I CA -0.643 60.553 61.300 -0.172 0.000 1.057 127 I CB 2.634 40.551 38.000 -0.139 0.000 1.240 127 I HN 0.525 nan 8.210 nan 0.000 0.423 128 L N 5.847 126.935 121.223 -0.226 0.000 2.408 128 L HA 0.471 4.811 4.340 -0.001 0.000 0.257 128 L C -1.066 175.655 176.870 -0.250 0.000 1.053 128 L CA -0.246 54.479 54.840 -0.191 0.000 0.922 128 L CB 0.553 42.515 42.059 -0.162 0.000 1.261 128 L HN 0.522 nan 8.230 nan 0.000 0.458 129 D N 1.901 122.201 120.400 -0.167 0.000 2.277 129 D HA 0.303 4.943 4.640 -0.001 0.000 0.250 129 D C -1.108 175.127 176.300 -0.109 0.000 1.032 129 D CA 0.019 53.923 54.000 -0.160 0.000 0.947 129 D CB 1.920 42.645 40.800 -0.125 0.000 1.159 129 D HN 0.351 nan 8.370 nan 0.000 0.460 130 D N 0.314 120.641 120.400 -0.121 0.000 2.330 130 D HA 0.425 5.064 4.640 -0.001 0.000 0.249 130 D C 0.471 176.631 176.300 -0.233 0.000 1.306 130 D CA -0.188 53.732 54.000 -0.134 0.000 0.956 130 D CB 0.187 40.932 40.800 -0.092 0.000 1.261 130 D HN 0.565 nan 8.370 nan 0.000 0.544 131 G N 1.586 110.172 108.800 -0.357 0.000 2.284 131 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.201 131 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.201 131 G C 1.075 175.933 174.900 -0.070 0.000 0.998 131 G CA 0.453 45.219 45.100 -0.557 0.000 0.651 131 G HN 1.432 nan 8.290 nan 0.000 0.489 132 G N 0.020 108.805 108.800 -0.026 0.000 2.199 132 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.254 132 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.254 132 G C 0.824 175.775 174.900 0.085 0.000 0.982 132 G CA 1.085 46.205 45.100 0.033 0.000 0.632 132 G HN 0.659 nan 8.290 nan 0.000 0.529 133 D N 0.067 120.562 120.400 0.159 0.000 2.133 133 D HA -0.068 4.572 4.640 -0.001 0.000 0.195 133 D C 2.467 178.786 176.300 0.031 0.000 0.997 133 D CA 1.286 55.384 54.000 0.163 0.000 0.840 133 D CB -0.141 40.820 40.800 0.268 0.000 0.947 133 D HN 0.472 nan 8.370 nan 0.000 0.452 134 L N 0.424 121.622 121.223 -0.041 0.000 2.023 134 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 134 L C 2.523 179.348 176.870 -0.075 0.000 1.073 134 L CA 1.812 56.582 54.840 -0.117 0.000 0.745 134 L CB -0.628 41.319 42.059 -0.187 0.000 0.900 134 L HN 0.175 nan 8.230 nan 0.000 0.435 135 T N -3.138 111.399 114.554 -0.029 0.000 2.881 135 T HA -0.189 4.160 4.350 -0.001 0.000 0.270 135 T C 1.460 176.252 174.700 0.153 0.000 1.068 135 T CA 1.888 64.026 62.100 0.063 0.000 1.131 135 T CB -0.418 68.469 68.868 0.032 0.000 0.871 135 T HN 0.315 nan 8.240 nan 0.000 0.479 136 N N 0.472 119.210 118.700 0.063 0.000 2.207 136 N HA 0.145 4.885 4.740 -0.001 0.000 0.182 136 N C 1.619 177.172 175.510 0.071 0.000 1.020 136 N CA 0.816 53.905 53.050 0.065 0.000 0.858 136 N CB -0.389 38.124 38.487 0.043 0.000 0.991 136 N HN 0.244 nan 8.380 nan 0.000 0.427 137 L N 1.159 122.396 121.223 0.022 0.000 1.990 137 L HA -0.098 4.241 4.340 -0.001 0.000 0.213 137 L C 1.687 178.563 176.870 0.010 0.000 1.072 137 L CA 1.615 56.451 54.840 -0.006 0.000 0.755 137 L CB -0.653 41.344 42.059 -0.103 0.000 0.889 137 L HN 0.250 nan 8.230 nan 0.000 0.432 138 I N -1.203 119.335 120.570 -0.054 0.000 2.179 138 I HA -0.353 3.817 4.170 -0.001 0.000 0.242 138 I C 2.420 178.530 176.117 -0.012 0.000 1.088 138 I CA 1.627 62.885 61.300 -0.070 0.000 1.357 138 I CB -0.547 37.361 38.000 -0.154 0.000 1.051 138 I HN 0.384 nan 8.210 nan 0.000 0.409 139 H N -0.123 118.942 119.070 -0.008 0.000 2.421 139 H HA -0.148 4.407 4.556 -0.001 0.000 0.298 139 H C 2.321 177.660 175.328 0.017 0.000 1.087 139 H CA 2.142 58.190 56.048 0.001 0.000 1.330 139 H CB -0.007 29.747 29.762 -0.012 0.000 1.388 139 H HN 0.408 nan 8.280 nan 0.000 0.526 140 T N -3.130 111.508 114.554 0.141 0.000 3.014 140 T HA 0.134 4.484 4.350 -0.001 0.000 0.250 140 T C 1.599 176.348 174.700 0.082 0.000 1.060 140 T CA 0.319 62.474 62.100 0.093 0.000 1.040 140 T CB 0.442 69.353 68.868 0.072 0.000 0.971 140 T HN 0.001 nan 8.240 nan 0.000 0.497 141 K N -0.308 120.173 120.400 0.135 0.000 2.462 141 K HA 0.296 4.615 4.320 -0.001 0.000 0.201 141 K C 0.097 176.753 176.600 0.092 0.000 1.268 141 K CA 0.318 56.701 56.287 0.160 0.000 0.933 141 K CB 0.633 33.304 32.500 0.285 0.000 1.162 141 K HN 0.345 nan 8.250 nan 0.000 0.527 142 H N -0.915 118.130 119.070 -0.041 0.000 2.528 142 H HA 0.281 4.836 4.556 -0.001 0.000 0.256 142 H C -2.206 173.077 175.328 -0.074 0.000 1.204 142 H CA -2.132 53.885 56.048 -0.052 0.000 0.955 142 H CB 0.391 30.111 29.762 -0.071 0.000 1.817 142 H HN 0.017 nan 8.280 nan 0.000 0.579 143 P HA -0.255 nan 4.420 nan 0.000 0.218 143 P C 1.213 178.491 177.300 -0.037 0.000 1.152 143 P CA 1.617 64.696 63.100 -0.036 0.000 0.857 143 P CB 0.388 32.076 31.700 -0.020 0.000 0.787 144 Q N -0.423 119.367 119.800 -0.016 0.000 2.173 144 Q HA -0.169 4.171 4.340 -0.001 0.000 0.208 144 Q C 2.004 177.997 176.000 -0.011 0.000 0.989 144 Q CA 1.418 57.215 55.803 -0.011 0.000 0.872 144 Q CB -1.327 27.410 28.738 -0.001 0.000 0.909 144 Q HN 0.332 nan 8.270 nan 0.000 0.420 145 L N -0.894 120.324 121.223 -0.008 0.000 2.395 145 L HA -0.001 4.339 4.340 -0.001 0.000 0.218 145 L C 1.707 178.528 176.870 -0.082 0.000 1.130 145 L CA -0.169 54.649 54.840 -0.037 0.000 0.826 145 L CB -0.486 41.542 42.059 -0.051 0.000 0.941 145 L HN 0.129 nan 8.230 nan 0.000 0.451 146 L N 1.050 122.207 121.223 -0.111 0.000 1.963 146 L HA -0.274 4.066 4.340 -0.001 0.000 0.220 146 L C 2.819 179.628 176.870 -0.101 0.000 1.076 146 L CA 2.334 57.076 54.840 -0.165 0.000 0.772 146 L CB -0.993 40.946 42.059 -0.200 0.000 0.892 146 L HN 0.372 nan 8.230 nan 0.000 0.435 147 S N -1.287 114.375 115.700 -0.064 0.000 2.520 147 S HA -0.107 4.363 4.470 -0.001 0.000 0.249 147 S C 1.726 176.309 174.600 -0.029 0.000 0.983 147 S CA 0.832 59.010 58.200 -0.037 0.000 0.958 147 S CB -0.871 62.314 63.200 -0.025 0.000 0.750 147 S HN 0.566 nan 8.310 nan 0.000 0.527 148 G N 0.527 109.305 108.800 -0.038 0.000 2.921 148 G HA2 0.355 4.315 3.960 -0.001 0.000 0.213 148 G HA3 0.355 4.315 3.960 -0.001 0.000 0.213 148 G C 0.295 175.182 174.900 -0.021 0.000 1.143 148 G CA -0.503 44.582 45.100 -0.025 0.000 0.764 148 G HN 0.497 nan 8.290 nan 0.000 0.542 149 I N 1.102 121.646 120.570 -0.043 0.000 2.379 149 I HA 0.215 4.384 4.170 -0.001 0.000 0.290 149 I C 1.600 177.727 176.117 0.017 0.000 1.063 149 I CA -0.372 60.905 61.300 -0.039 0.000 1.351 149 I CB 1.613 39.563 38.000 -0.082 0.000 1.410 149 I HN 0.013 nan 8.210 nan 0.000 0.505 150 R N 4.798 125.351 120.500 0.089 0.000 2.235 150 R HA 0.165 4.504 4.340 -0.001 0.000 0.213 150 R C 0.569 176.920 176.300 0.085 0.000 1.059 150 R CA 0.698 56.874 56.100 0.125 0.000 0.997 150 R CB 0.224 30.702 30.300 0.296 0.000 0.884 150 R HN 0.910 nan 8.270 nan 0.000 0.462 151 G N -0.650 108.176 108.800 0.043 0.000 2.368 151 G HA2 0.345 4.305 3.960 -0.001 0.000 0.293 151 G HA3 0.345 4.305 3.960 -0.001 0.000 0.293 151 G C -1.595 173.286 174.900 -0.031 0.000 1.467 151 G CA -0.871 44.234 45.100 0.008 0.000 0.804 151 G HN 0.040 nan 8.290 nan 0.000 0.535 152 I N -0.034 120.511 120.570 -0.042 0.000 2.740 152 I HA 0.643 4.813 4.170 -0.001 0.000 0.303 152 I C -0.166 175.907 176.117 -0.072 0.000 1.044 152 I CA -0.984 60.279 61.300 -0.061 0.000 1.064 152 I CB 2.467 40.436 38.000 -0.053 0.000 1.249 152 I HN 0.375 nan 8.210 nan 0.000 0.433 153 S N 2.955 118.610 115.700 -0.074 0.000 2.524 153 S HA 0.237 4.707 4.470 -0.001 0.000 0.227 153 S C -0.752 173.819 174.600 -0.048 0.000 1.304 153 S CA -0.408 57.760 58.200 -0.053 0.000 1.185 153 S CB 0.371 63.547 63.200 -0.039 0.000 1.104 153 S HN 0.526 nan 8.310 nan 0.000 0.475 154 E N 1.816 121.985 120.200 -0.052 0.000 2.227 154 E HA 0.291 4.640 4.350 -0.001 0.000 0.282 154 E C 0.603 177.200 176.600 -0.005 0.000 1.015 154 E CA -0.091 56.278 56.400 -0.052 0.000 0.823 154 E CB 0.868 30.518 29.700 -0.082 0.000 1.081 154 E HN 0.556 nan 8.360 nan 0.000 0.396 155 E N 2.282 122.483 120.200 0.002 0.000 2.447 155 E HA 0.072 4.422 4.350 -0.001 0.000 0.204 155 E C -0.315 176.307 176.600 0.037 0.000 0.977 155 E CA 0.163 56.596 56.400 0.055 0.000 0.950 155 E CB 0.755 30.527 29.700 0.118 0.000 0.975 155 E HN 0.471 nan 8.360 nan 0.000 0.496 156 T N -0.838 113.695 114.554 -0.035 0.000 2.918 156 T HA 0.190 4.539 4.350 -0.001 0.000 0.286 156 T C 1.000 175.683 174.700 -0.029 0.000 1.026 156 T CA -0.371 61.696 62.100 -0.055 0.000 1.031 156 T CB 1.752 70.503 68.868 -0.195 0.000 1.046 156 T HN -0.075 nan 8.240 nan 0.000 0.479 157 T N 2.235 116.800 114.554 0.019 0.000 2.607 157 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 157 T C 2.071 176.824 174.700 0.089 0.000 1.049 157 T CA 2.144 64.292 62.100 0.080 0.000 1.162 157 T CB -0.757 68.163 68.868 0.087 0.000 0.863 157 T HN 0.697 nan 8.240 nan 0.000 0.424 158 T N 1.047 115.610 114.554 0.014 0.000 2.653 158 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 158 T C 2.173 176.900 174.700 0.045 0.000 1.035 158 T CA 1.698 63.807 62.100 0.016 0.000 1.154 158 T CB -0.985 67.856 68.868 -0.046 0.000 0.862 158 T HN 0.582 nan 8.240 nan 0.000 0.441 159 G N 0.321 109.076 108.800 -0.075 0.000 2.414 159 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.215 159 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.215 159 G C 1.725 176.633 174.900 0.015 0.000 1.188 159 G CA 0.803 45.880 45.100 -0.038 0.000 0.783 159 G HN 0.437 nan 8.290 nan 0.000 0.537 160 V N 0.609 120.534 119.914 0.019 0.000 2.392 160 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 160 V C 2.395 178.578 176.094 0.147 0.000 1.059 160 V CA 2.492 64.795 62.300 0.005 0.000 1.051 160 V CB -0.664 31.209 31.823 0.083 0.000 0.658 160 V HN 0.685 nan 8.190 nan 0.000 0.455 161 H N 1.009 120.163 119.070 0.140 0.000 2.289 161 H HA -0.258 4.297 4.556 -0.001 0.000 0.296 161 H C 2.254 177.671 175.328 0.149 0.000 1.091 161 H CA 2.403 58.568 56.048 0.195 0.000 1.274 161 H CB -0.104 29.734 29.762 0.126 0.000 1.364 161 H HN 0.646 nan 8.280 nan 0.000 0.490 162 N N -0.055 118.836 118.700 0.318 0.000 2.244 162 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 162 N C 2.012 177.548 175.510 0.044 0.000 1.016 162 N CA 1.109 54.271 53.050 0.187 0.000 0.866 162 N CB -0.375 38.185 38.487 0.123 0.000 0.980 162 N HN 0.424 nan 8.380 nan 0.000 0.430 163 L N -0.711 120.483 121.223 -0.049 0.000 2.042 163 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 163 L C 1.683 178.415 176.870 -0.229 0.000 1.076 163 L CA 1.475 56.188 54.840 -0.211 0.000 0.749 163 L CB -0.453 41.389 42.059 -0.361 0.000 0.893 163 L HN 0.300 nan 8.230 nan 0.000 0.432 164 Y N -0.264 119.992 120.300 -0.074 0.000 2.200 164 Y HA -0.248 4.301 4.550 -0.001 0.000 0.290 164 Y C 2.596 178.453 175.900 -0.073 0.000 1.137 164 Y CA 1.271 59.315 58.100 -0.093 0.000 1.163 164 Y CB -0.414 37.978 38.460 -0.114 0.000 0.988 164 Y HN 0.028 nan 8.280 nan 0.000 0.518 165 K N -0.016 120.450 120.400 0.110 0.000 2.044 165 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 165 K C 2.035 178.647 176.600 0.020 0.000 1.049 165 K CA 1.976 58.304 56.287 0.068 0.000 0.927 165 K CB -0.266 32.298 32.500 0.107 0.000 0.713 165 K HN 0.238 nan 8.250 nan 0.000 0.443 166 M N -0.502 119.085 119.600 -0.022 0.000 2.073 166 M HA -0.249 4.231 4.480 -0.001 0.000 0.258 166 M C 2.297 178.565 176.300 -0.053 0.000 1.070 166 M CA 1.498 56.756 55.300 -0.069 0.000 1.103 166 M CB -0.400 32.101 32.600 -0.164 0.000 1.321 166 M HN 0.209 nan 8.290 nan 0.000 0.405 167 M N 0.381 119.949 119.600 -0.053 0.000 2.108 167 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 167 M C 2.443 178.742 176.300 -0.001 0.000 1.066 167 M CA 1.940 57.221 55.300 -0.032 0.000 1.107 167 M CB -1.189 31.393 32.600 -0.029 0.000 1.356 167 M HN 0.395 nan 8.290 nan 0.000 0.406 168 A N 0.574 123.403 122.820 0.016 0.000 2.084 168 A HA -0.170 4.150 4.320 -0.001 0.000 0.221 168 A C 1.212 178.802 177.584 0.009 0.000 1.161 168 A CA 1.735 53.782 52.037 0.017 0.000 0.653 168 A CB -0.624 18.389 19.000 0.021 0.000 0.802 168 A HN 0.669 nan 8.150 nan 0.000 0.457 169 N N -1.320 117.382 118.700 0.003 0.000 2.291 169 N HA 0.252 4.992 4.740 -0.001 0.000 0.244 169 N C 0.819 176.329 175.510 0.000 0.000 1.216 169 N CA 0.537 53.588 53.050 0.003 0.000 0.879 169 N CB 0.213 38.702 38.487 0.003 0.000 1.167 169 N HN 0.469 nan 8.380 nan 0.000 0.515 170 G N 1.310 110.109 108.800 -0.002 0.000 2.361 170 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.294 170 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.294 170 G C 0.839 175.740 174.900 0.002 0.000 1.004 170 G CA 0.388 45.488 45.100 0.000 0.000 0.870 170 G HN 0.306 nan 8.290 nan 0.000 0.510 171 I N -0.517 120.043 120.570 -0.016 0.000 2.494 171 I HA 0.171 4.341 4.170 -0.001 0.000 0.250 171 I C 1.975 178.067 176.117 -0.041 0.000 1.112 171 I CA 0.104 61.393 61.300 -0.019 0.000 1.438 171 I CB -0.971 37.000 38.000 -0.047 0.000 1.111 171 I HN 0.310 nan 8.210 nan 0.000 0.431 172 L N 3.258 124.412 121.223 -0.115 0.000 2.628 172 L HA -0.102 4.238 4.340 -0.001 0.000 0.274 172 L C 0.947 177.850 176.870 0.056 0.000 1.209 172 L CA 0.656 55.407 54.840 -0.148 0.000 0.930 172 L CB 0.346 42.320 42.059 -0.142 0.000 1.183 172 L HN 0.212 nan 8.230 nan 0.000 0.492 173 K N 4.409 124.994 120.400 0.309 0.000 2.413 173 K HA 0.203 4.523 4.320 -0.001 0.000 0.204 173 K C -0.527 176.156 176.600 0.138 0.000 1.041 173 K CA 0.125 56.537 56.287 0.208 0.000 1.082 173 K CB 0.942 33.542 32.500 0.167 0.000 0.871 173 K HN 0.481 nan 8.250 nan 0.000 0.535 174 V N 0.881 120.889 119.914 0.157 0.000 2.851 174 V HA 0.454 4.573 4.120 -0.001 0.000 0.307 174 V C -2.991 173.134 176.094 0.053 0.000 1.129 174 V CA -2.337 60.011 62.300 0.081 0.000 0.932 174 V CB 2.598 34.453 31.823 0.053 0.000 1.024 174 V HN -0.102 nan 8.190 nan 0.000 0.426 175 P HA 0.298 nan 4.420 nan 0.000 0.261 175 P C -0.489 176.820 177.300 0.015 0.000 1.183 175 P CA 0.537 63.684 63.100 0.078 0.000 0.761 175 P CB 0.874 32.707 31.700 0.220 0.000 0.785 176 A N 4.503 127.269 122.820 -0.091 0.000 2.354 176 A HA 0.755 5.075 4.320 -0.001 0.000 0.321 176 A C -0.505 177.011 177.584 -0.114 0.000 1.125 176 A CA -0.927 51.038 52.037 -0.120 0.000 0.799 176 A CB 1.200 20.087 19.000 -0.189 0.000 1.293 176 A HN 0.492 nan 8.150 nan 0.000 0.452 177 I N 1.830 122.353 120.570 -0.079 0.000 2.406 177 I HA 0.203 4.373 4.170 -0.001 0.000 0.290 177 I C -0.512 175.576 176.117 -0.049 0.000 0.999 177 I CA -0.710 60.578 61.300 -0.019 0.000 1.124 177 I CB 1.910 39.902 38.000 -0.013 0.000 1.289 177 I HN 0.726 nan 8.210 nan 0.000 0.441 178 N N 6.644 125.308 118.700 -0.060 0.000 2.555 178 N HA 0.118 4.858 4.740 -0.001 0.000 0.244 178 N C 0.420 176.029 175.510 0.166 0.000 1.114 178 N CA -0.069 52.974 53.050 -0.011 0.000 0.963 178 N CB 1.097 39.519 38.487 -0.108 0.000 1.276 178 N HN 0.383 nan 8.380 nan 0.000 0.510 179 V N 3.547 123.532 119.914 0.117 0.000 2.488 179 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 179 V C 2.155 178.338 176.094 0.149 0.000 1.046 179 V CA 1.594 63.978 62.300 0.140 0.000 1.053 179 V CB -0.975 30.913 31.823 0.108 0.000 0.679 179 V HN 0.743 nan 8.190 nan 0.000 0.458 180 N N 0.462 119.242 118.700 0.133 0.000 2.192 180 N HA -0.214 4.526 4.740 -0.001 0.000 0.188 180 N C 1.102 176.701 175.510 0.148 0.000 1.013 180 N CA 1.490 54.615 53.050 0.125 0.000 0.863 180 N CB -0.100 38.451 38.487 0.105 0.000 0.990 180 N HN 0.363 nan 8.380 nan 0.000 0.430 181 D N -0.040 120.496 120.400 0.227 0.000 2.538 181 D HA 0.130 4.770 4.640 -0.001 0.000 0.234 181 D C -0.639 175.731 176.300 0.116 0.000 1.191 181 D CA 0.159 54.294 54.000 0.226 0.000 0.828 181 D CB 0.146 41.226 40.800 0.466 0.000 0.981 181 D HN 0.152 nan 8.370 nan 0.000 0.490 182 S N -0.652 115.112 115.700 0.107 0.000 2.554 182 S HA 0.161 4.630 4.470 -0.001 0.000 0.278 182 S C 1.847 176.456 174.600 0.016 0.000 1.242 182 S CA -0.776 57.453 58.200 0.049 0.000 1.051 182 S CB 2.434 65.674 63.200 0.067 0.000 0.986 182 S HN -0.079 nan 8.310 nan 0.000 0.502 183 V N 2.968 122.861 119.914 -0.036 0.000 2.282 183 V HA -0.216 3.904 4.120 -0.001 0.000 0.249 183 V C 2.573 178.728 176.094 0.101 0.000 1.057 183 V CA 2.434 64.710 62.300 -0.039 0.000 1.032 183 V CB -1.517 30.111 31.823 -0.325 0.000 0.645 183 V HN 1.055 nan 8.190 nan 0.000 0.447 184 T N -2.414 112.093 114.554 -0.078 0.000 3.007 184 T HA -0.127 4.222 4.350 -0.001 0.000 0.270 184 T C 1.735 176.377 174.700 -0.095 0.000 1.107 184 T CA 1.005 62.903 62.100 -0.337 0.000 1.118 184 T CB 0.017 68.626 68.868 -0.432 0.000 0.889 184 T HN 0.274 nan 8.240 nan 0.000 0.506 185 K N 1.238 121.659 120.400 0.035 0.000 2.107 185 K HA 0.259 4.578 4.320 -0.001 0.000 0.211 185 K C 2.693 179.357 176.600 0.106 0.000 1.024 185 K CA 0.849 57.173 56.287 0.061 0.000 0.953 185 K CB -0.756 31.783 32.500 0.065 0.000 0.831 185 K HN 0.240 nan 8.250 nan 0.000 0.454 186 S N 1.378 117.129 115.700 0.085 0.000 2.353 186 S HA -0.091 4.378 4.470 -0.001 0.000 0.222 186 S C 1.560 176.140 174.600 -0.032 0.000 1.035 186 S CA 1.403 59.625 58.200 0.038 0.000 1.025 186 S CB -0.057 63.161 63.200 0.029 0.000 0.902 186 S HN 0.252 nan 8.310 nan 0.000 0.440 187 K N -0.095 120.286 120.400 -0.031 0.000 2.439 187 K HA 0.036 4.356 4.320 -0.001 0.000 0.197 187 K C 1.041 177.269 176.600 -0.621 0.000 1.041 187 K CA 0.731 56.837 56.287 -0.302 0.000 0.970 187 K CB -0.265 32.050 32.500 -0.307 0.000 0.773 187 K HN 0.458 nan 8.250 nan 0.000 0.479 188 F N 0.374 120.195 119.950 -0.215 0.000 2.557 188 F HA 0.065 4.591 4.527 -0.001 0.000 0.278 188 F C 2.156 177.903 175.800 -0.089 0.000 1.051 188 F CA 0.033 57.975 58.000 -0.096 0.000 1.357 188 F CB -0.226 38.791 39.000 0.028 0.000 1.104 188 F HN -0.043 nan 8.300 nan 0.000 0.654 189 D N 0.737 121.195 120.400 0.097 0.000 2.107 189 D HA -0.136 4.504 4.640 -0.001 0.000 0.204 189 D C 1.453 177.728 176.300 -0.041 0.000 0.978 189 D CA 1.554 55.572 54.000 0.031 0.000 0.852 189 D CB -0.221 40.633 40.800 0.091 0.000 1.008 189 D HN 0.049 nan 8.370 nan 0.000 0.458 190 N N 0.658 119.370 118.700 0.021 0.000 2.104 190 N HA -0.137 4.602 4.740 -0.001 0.000 0.190 190 N C 1.763 177.208 175.510 -0.108 0.000 1.024 190 N CA 0.758 53.822 53.050 0.022 0.000 0.853 190 N CB -0.599 37.889 38.487 0.002 0.000 1.008 190 N HN 0.260 nan 8.380 nan 0.000 0.424 191 L N -0.610 120.473 121.223 -0.233 0.000 2.022 191 L HA -0.005 4.335 4.340 -0.001 0.000 0.204 191 L C 1.689 178.394 176.870 -0.275 0.000 1.076 191 L CA 1.539 56.172 54.840 -0.345 0.000 0.749 191 L CB -0.779 40.913 42.059 -0.611 0.000 0.903 191 L HN 0.034 nan 8.230 nan 0.000 0.439 192 Y N 0.145 120.348 120.300 -0.161 0.000 2.263 192 Y HA 0.107 4.657 4.550 -0.000 0.000 0.292 192 Y C 2.469 178.242 175.900 -0.212 0.000 1.130 192 Y CA 0.637 58.651 58.100 -0.144 0.000 1.179 192 Y CB -1.464 36.946 38.460 -0.084 0.000 0.998 192 Y HN 0.255 nan 8.280 nan 0.000 0.532 193 G N -0.987 107.646 108.800 -0.279 0.000 2.434 193 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.214 193 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.214 193 G C 1.826 176.395 174.900 -0.553 0.000 1.202 193 G CA 1.234 45.859 45.100 -0.792 0.000 0.788 193 G HN 0.444 nan 8.290 nan 0.000 0.539 194 C N -0.038 119.054 119.300 -0.348 0.000 2.411 194 C HA 0.018 4.478 4.460 -0.001 0.000 0.279 194 C C 2.836 177.839 174.990 0.022 0.000 1.288 194 C CA 0.885 59.924 59.018 0.035 0.000 1.764 194 C CB -0.923 26.864 27.740 0.078 0.000 1.974 194 C HN 0.561 nan 8.230 nan 0.000 0.498 195 R N 0.945 121.437 120.500 -0.013 0.000 2.105 195 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 195 R C 2.010 178.339 176.300 0.049 0.000 1.135 195 R CA 1.683 57.797 56.100 0.024 0.000 0.967 195 R CB -0.133 30.191 30.300 0.039 0.000 0.861 195 R HN 0.639 nan 8.270 nan 0.000 0.442 196 E N -0.868 119.356 120.200 0.040 0.000 2.216 196 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 196 E C 1.835 178.495 176.600 0.100 0.000 0.973 196 E CA 0.996 57.437 56.400 0.069 0.000 0.851 196 E CB 0.328 30.059 29.700 0.051 0.000 0.804 196 E HN 0.373 nan 8.360 nan 0.000 0.477 197 S N 1.004 116.772 115.700 0.114 0.000 2.470 197 S HA -0.052 4.417 4.470 -0.001 0.000 0.225 197 S C 2.038 176.713 174.600 0.125 0.000 1.006 197 S CA 0.089 58.382 58.200 0.156 0.000 0.934 197 S CB -0.047 63.334 63.200 0.302 0.000 0.778 197 S HN 0.141 nan 8.310 nan 0.000 0.517 198 L N 2.169 123.461 121.223 0.115 0.000 1.948 198 L HA 0.063 4.403 4.340 -0.001 0.000 0.212 198 L C 2.212 179.135 176.870 0.089 0.000 1.074 198 L CA 1.785 56.681 54.840 0.094 0.000 0.753 198 L CB -0.838 41.272 42.059 0.084 0.000 0.888 198 L HN 0.232 nan 8.230 nan 0.000 0.432 199 I N 0.214 120.852 120.570 0.114 0.000 2.300 199 I HA -0.318 3.852 4.170 -0.001 0.000 0.252 199 I C 2.237 178.395 176.117 0.067 0.000 1.119 199 I CA 1.536 62.902 61.300 0.110 0.000 1.384 199 I CB -1.553 36.577 38.000 0.217 0.000 1.062 199 I HN 0.438 nan 8.210 nan 0.000 0.426 200 D N 0.994 121.441 120.400 0.080 0.000 2.078 200 D HA -0.111 4.529 4.640 -0.001 0.000 0.193 200 D C 2.292 178.617 176.300 0.043 0.000 0.990 200 D CA 1.702 55.738 54.000 0.060 0.000 0.827 200 D CB -0.463 40.382 40.800 0.074 0.000 0.975 200 D HN 0.322 nan 8.370 nan 0.000 0.451 201 G N 0.871 109.700 108.800 0.048 0.000 2.476 201 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 201 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 201 G C 1.864 176.780 174.900 0.028 0.000 1.164 201 G CA 0.806 45.927 45.100 0.035 0.000 0.768 201 G HN 0.307 nan 8.290 nan 0.000 0.560 202 I N 0.374 120.964 120.570 0.032 0.000 2.099 202 I HA -0.189 3.980 4.170 -0.001 0.000 0.239 202 I C 2.907 179.029 176.117 0.007 0.000 1.066 202 I CA 1.472 62.786 61.300 0.024 0.000 1.324 202 I CB -0.288 37.727 38.000 0.026 0.000 1.037 202 I HN 0.128 nan 8.210 nan 0.000 0.401 203 K N 0.732 121.128 120.400 -0.007 0.000 1.991 203 K HA -0.195 4.125 4.320 -0.001 0.000 0.212 203 K C 2.209 178.803 176.600 -0.010 0.000 1.049 203 K CA 1.506 57.778 56.287 -0.025 0.000 0.932 203 K CB -0.478 31.993 32.500 -0.048 0.000 0.717 203 K HN 0.296 nan 8.250 nan 0.000 0.441 204 R N 0.399 120.900 120.500 0.002 0.000 2.139 204 R HA -0.163 4.177 4.340 -0.001 0.000 0.243 204 R C 2.340 178.642 176.300 0.003 0.000 1.145 204 R CA 1.355 57.458 56.100 0.006 0.000 0.976 204 R CB -0.304 30.006 30.300 0.017 0.000 0.866 204 R HN 0.265 nan 8.270 nan 0.000 0.449 205 A N 0.084 122.906 122.820 0.004 0.000 1.831 205 A HA -0.127 4.192 4.320 -0.001 0.000 0.213 205 A C 2.222 179.808 177.584 0.004 0.000 1.223 205 A CA 1.830 53.868 52.037 0.003 0.000 0.604 205 A CB -0.813 18.192 19.000 0.008 0.000 0.878 205 A HN 0.447 nan 8.150 nan 0.000 0.450 206 T N -4.787 109.772 114.554 0.008 0.000 3.044 206 T HA 0.163 4.512 4.350 -0.001 0.000 0.255 206 T C 0.438 175.136 174.700 -0.003 0.000 1.073 206 T CA 1.140 63.245 62.100 0.009 0.000 1.125 206 T CB -0.180 68.700 68.868 0.020 0.000 0.908 206 T HN 0.417 nan 8.240 nan 0.000 0.480 207 D N -0.010 120.382 120.400 -0.013 0.000 2.945 207 D HA -0.129 4.511 4.640 -0.001 0.000 0.225 207 D C -0.146 176.133 176.300 -0.034 0.000 1.158 207 D CA 0.669 54.653 54.000 -0.026 0.000 0.805 207 D CB -1.641 39.147 40.800 -0.019 0.000 1.098 207 D HN 0.517 nan 8.370 nan 0.000 0.426 208 V N 0.342 120.237 119.914 -0.032 0.000 3.003 208 V HA 0.366 4.485 4.120 -0.001 0.000 0.305 208 V C 0.510 176.566 176.094 -0.064 0.000 1.078 208 V CA -0.341 61.939 62.300 -0.033 0.000 1.083 208 V CB 1.484 33.299 31.823 -0.014 0.000 1.039 208 V HN 0.283 nan 8.190 nan 0.000 0.481 209 M N 5.540 125.105 119.600 -0.058 0.000 2.144 209 M HA 0.327 4.807 4.480 -0.001 0.000 0.356 209 M C 0.216 176.477 176.300 -0.066 0.000 1.217 209 M CA -0.374 54.878 55.300 -0.080 0.000 1.087 209 M CB 1.039 33.607 32.600 -0.053 0.000 1.609 209 M HN 0.608 nan 8.290 nan 0.000 0.467 210 I N 3.172 123.685 120.570 -0.097 0.000 2.406 210 I HA 0.077 4.246 4.170 -0.001 0.000 0.249 210 I C 1.366 177.496 176.117 0.023 0.000 1.122 210 I CA 0.496 61.780 61.300 -0.027 0.000 1.431 210 I CB -1.794 36.207 38.000 0.001 0.000 1.087 210 I HN 0.818 nan 8.210 nan 0.000 0.424 211 A N 0.957 123.793 122.820 0.028 0.000 2.567 211 A HA 0.316 4.636 4.320 -0.001 0.000 0.240 211 A C 1.599 179.200 177.584 0.027 0.000 1.053 211 A CA 0.928 52.995 52.037 0.051 0.000 0.755 211 A CB -0.617 18.413 19.000 0.049 0.000 0.978 211 A HN 0.840 nan 8.150 nan 0.000 0.507 212 G N 1.589 110.407 108.800 0.030 0.000 2.168 212 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.263 212 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.263 212 G C 0.257 175.161 174.900 0.007 0.000 0.977 212 G CA 1.052 46.161 45.100 0.016 0.000 0.659 212 G HN 0.891 nan 8.290 nan 0.000 0.533 213 K N -0.204 120.200 120.400 0.007 0.000 2.123 213 K HA 0.590 4.909 4.320 -0.001 0.000 0.259 213 K C 0.184 176.770 176.600 -0.023 0.000 0.960 213 K CA -0.792 55.490 56.287 -0.009 0.000 0.872 213 K CB 2.225 34.718 32.500 -0.012 0.000 1.079 213 K HN -0.007 nan 8.250 nan 0.000 0.440 214 V N 3.029 122.915 119.914 -0.048 0.000 2.372 214 V HA 0.252 4.372 4.120 -0.001 0.000 0.261 214 V C -0.026 175.977 176.094 -0.152 0.000 1.055 214 V CA -0.641 61.612 62.300 -0.078 0.000 0.930 214 V CB 0.514 32.289 31.823 -0.079 0.000 1.031 214 V HN 0.810 nan 8.190 nan 0.000 0.479 215 A N 5.409 128.149 122.820 -0.134 0.000 2.301 215 A HA 0.789 5.108 4.320 -0.001 0.000 0.312 215 A C -0.431 177.005 177.584 -0.247 0.000 1.182 215 A CA -0.471 51.450 52.037 -0.194 0.000 0.826 215 A CB 1.163 20.108 19.000 -0.092 0.000 1.134 215 A HN 0.611 nan 8.150 nan 0.000 0.501 216 V N 3.051 122.726 119.914 -0.398 0.000 2.417 216 V HA 0.424 4.543 4.120 -0.001 0.000 0.291 216 V C -0.358 175.631 176.094 -0.175 0.000 1.024 216 V CA -0.478 61.624 62.300 -0.329 0.000 0.861 216 V CB 1.396 32.912 31.823 -0.512 0.000 0.985 216 V HN 0.603 nan 8.190 nan 0.000 0.436 217 V N 4.208 124.052 119.914 -0.116 0.000 2.378 217 V HA 0.666 4.785 4.120 -0.001 0.000 0.288 217 V C 0.429 176.502 176.094 -0.036 0.000 1.016 217 V CA -0.573 61.689 62.300 -0.063 0.000 0.840 217 V CB 1.701 33.478 31.823 -0.076 0.000 0.994 217 V HN 0.973 nan 8.190 nan 0.000 0.431 218 A N 4.160 126.977 122.820 -0.005 0.000 2.279 218 A HA 0.805 5.124 4.320 -0.001 0.000 0.306 218 A C 0.651 178.247 177.584 0.020 0.000 1.300 218 A CA 0.372 52.410 52.037 0.001 0.000 0.925 218 A CB -0.019 18.982 19.000 0.002 0.000 1.152 218 A HN 1.990 nan 8.150 nan 0.000 0.544 219 G N 0.655 109.476 108.800 0.035 0.000 3.067 219 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.686 219 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.686 219 G C -0.751 174.219 174.900 0.117 0.000 1.119 219 G CA -0.400 44.737 45.100 0.061 0.000 0.790 219 G HN 1.320 nan 8.290 nan 0.000 0.605 220 Y N 2.877 123.150 120.300 -0.046 0.000 2.722 220 Y HA 0.519 5.068 4.550 -0.001 0.000 0.314 220 Y C 1.324 177.200 175.900 -0.040 0.000 1.008 220 Y CA 0.134 58.199 58.100 -0.060 0.000 1.294 220 Y CB 0.066 38.491 38.460 -0.058 0.000 1.231 220 Y HN 0.903 nan 8.280 nan 0.000 0.558 221 G N -0.067 108.662 108.800 -0.119 0.000 2.504 221 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.257 221 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.257 221 G C 0.655 175.401 174.900 -0.256 0.000 1.451 221 G CA -0.002 45.013 45.100 -0.141 0.000 1.059 221 G HN 0.246 nan 8.290 nan 0.000 0.550 222 D N -1.128 119.163 120.400 -0.181 0.000 2.144 222 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 222 D C 2.657 178.844 176.300 -0.190 0.000 0.978 222 D CA 0.685 54.558 54.000 -0.212 0.000 0.833 222 D CB -0.050 40.654 40.800 -0.159 0.000 0.961 222 D HN 0.047 nan 8.370 nan 0.000 0.470 223 V N 0.939 120.784 119.914 -0.115 0.000 2.379 223 V HA -0.084 4.036 4.120 -0.001 0.000 0.245 223 V C 2.542 178.581 176.094 -0.092 0.000 1.044 223 V CA 1.870 64.131 62.300 -0.065 0.000 1.036 223 V CB -0.665 31.157 31.823 -0.001 0.000 0.664 223 V HN 0.211 nan 8.190 nan 0.000 0.453 224 G N -0.348 108.379 108.800 -0.122 0.000 2.422 224 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 224 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 224 G C 1.669 176.434 174.900 -0.226 0.000 1.146 224 G CA 0.779 45.809 45.100 -0.116 0.000 0.769 224 G HN 0.454 nan 8.290 nan 0.000 0.547 225 K N 0.039 120.161 120.400 -0.464 0.000 2.057 225 K HA 0.004 4.324 4.320 -0.001 0.000 0.206 225 K C 2.743 179.219 176.600 -0.205 0.000 1.050 225 K CA 0.950 56.915 56.287 -0.537 0.000 0.935 225 K CB -0.335 31.794 32.500 -0.619 0.000 0.715 225 K HN 0.260 nan 8.250 nan 0.000 0.439 226 G N 0.627 109.323 108.800 -0.174 0.000 2.402 226 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 226 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 226 G C 1.598 176.478 174.900 -0.033 0.000 1.162 226 G CA 0.802 45.847 45.100 -0.092 0.000 0.777 226 G HN 0.300 nan 8.290 nan 0.000 0.539 227 C N 0.794 120.073 119.300 -0.035 0.000 2.442 227 C HA 0.173 4.632 4.460 -0.001 0.000 0.279 227 C C 3.530 178.522 174.990 0.004 0.000 1.237 227 C CA 1.001 60.019 59.018 -0.000 0.000 1.722 227 C CB -0.981 26.757 27.740 -0.004 0.000 2.056 227 C HN 0.576 nan 8.230 nan 0.000 0.469 228 A N -0.105 122.694 122.820 -0.035 0.000 1.869 228 A HA -0.350 3.969 4.320 -0.001 0.000 0.218 228 A C 2.113 179.744 177.584 0.078 0.000 1.203 228 A CA 2.401 54.397 52.037 -0.068 0.000 0.638 228 A CB -1.164 17.669 19.000 -0.279 0.000 0.831 228 A HN 0.745 nan 8.150 nan 0.000 0.450 229 Q N -0.814 119.061 119.800 0.126 0.000 2.096 229 Q HA -0.250 4.090 4.340 -0.001 0.000 0.208 229 Q C 2.225 178.266 176.000 0.067 0.000 0.993 229 Q CA 2.183 58.076 55.803 0.150 0.000 0.862 229 Q CB -0.405 28.391 28.738 0.097 0.000 0.915 229 Q HN 0.668 nan 8.270 nan 0.000 0.416 230 A N 0.491 123.336 122.820 0.042 0.000 1.851 230 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 230 A C 2.049 179.675 177.584 0.070 0.000 1.195 230 A CA 1.692 53.742 52.037 0.021 0.000 0.622 230 A CB -0.932 18.111 19.000 0.072 0.000 0.831 230 A HN 0.442 nan 8.150 nan 0.000 0.444 231 L N -0.897 120.401 121.223 0.126 0.000 2.012 231 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 231 L C 2.816 179.773 176.870 0.146 0.000 1.073 231 L CA 1.786 56.726 54.840 0.166 0.000 0.748 231 L CB -0.622 41.496 42.059 0.098 0.000 0.891 231 L HN 0.425 nan 8.230 nan 0.000 0.431 232 R N 0.892 121.469 120.500 0.129 0.000 2.117 232 R HA -0.168 4.172 4.340 -0.001 0.000 0.243 232 R C 1.997 178.328 176.300 0.053 0.000 1.143 232 R CA 1.763 57.941 56.100 0.129 0.000 0.968 232 R CB -0.661 29.776 30.300 0.228 0.000 0.863 232 R HN 0.451 nan 8.270 nan 0.000 0.444 233 G N -1.097 107.692 108.800 -0.018 0.000 2.650 233 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.214 233 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.214 233 G C 0.781 175.563 174.900 -0.196 0.000 1.136 233 G CA -0.069 44.945 45.100 -0.142 0.000 0.789 233 G HN 0.265 nan 8.290 nan 0.000 0.536 234 F N 0.058 120.023 119.950 0.025 0.000 2.695 234 F HA 0.365 4.892 4.527 -0.001 0.000 0.303 234 F C 1.806 177.613 175.800 0.012 0.000 1.091 234 F CA -0.199 57.811 58.000 0.016 0.000 1.300 234 F CB 0.807 39.817 39.000 0.016 0.000 1.071 234 F HN 0.209 nan 8.300 nan 0.000 0.578 235 G N 0.224 109.122 108.800 0.163 0.000 2.143 235 G HA2 0.041 4.001 3.960 -0.001 0.000 0.175 235 G HA3 0.041 4.001 3.960 -0.001 0.000 0.175 235 G C 0.096 175.046 174.900 0.082 0.000 1.004 235 G CA -0.214 44.947 45.100 0.102 0.000 0.671 235 G HN 0.566 nan 8.290 nan 0.000 0.512 236 A N -0.158 122.719 122.820 0.096 0.000 2.303 236 A HA 0.853 5.173 4.320 -0.001 0.000 0.317 236 A C 0.459 178.077 177.584 0.056 0.000 1.149 236 A CA -0.244 51.832 52.037 0.064 0.000 0.822 236 A CB 0.711 19.751 19.000 0.066 0.000 1.131 236 A HN 0.697 nan 8.150 nan 0.000 0.493 237 R N 2.104 122.622 120.500 0.030 0.000 2.220 237 R HA 0.439 4.778 4.340 -0.001 0.000 0.340 237 R C -1.283 175.034 176.300 0.028 0.000 1.076 237 R CA -0.189 55.931 56.100 0.032 0.000 0.920 237 R CB 0.114 30.419 30.300 0.009 0.000 1.062 237 R HN 0.464 nan 8.270 nan 0.000 0.469 238 V N 7.188 127.157 119.914 0.092 0.000 2.432 238 V HA 0.257 4.376 4.120 -0.001 0.000 0.271 238 V C 0.513 176.632 176.094 0.041 0.000 1.046 238 V CA -0.322 62.011 62.300 0.054 0.000 0.945 238 V CB 1.063 32.934 31.823 0.081 0.000 0.992 238 V HN 0.689 nan 8.190 nan 0.000 0.471 239 I N 5.883 126.418 120.570 -0.059 0.000 2.404 239 I HA 0.499 4.669 4.170 -0.001 0.000 0.293 239 I C -0.439 175.608 176.117 -0.118 0.000 0.992 239 I CA -0.486 60.776 61.300 -0.064 0.000 1.149 239 I CB 1.966 39.920 38.000 -0.076 0.000 1.315 239 I HN 0.451 nan 8.210 nan 0.000 0.446 240 I N 4.352 124.846 120.570 -0.127 0.000 2.562 240 I HA 0.355 4.525 4.170 -0.001 0.000 0.301 240 I C 0.136 176.194 176.117 -0.099 0.000 1.003 240 I CA -0.149 61.060 61.300 -0.151 0.000 1.127 240 I CB 2.326 40.158 38.000 -0.279 0.000 1.304 240 I HN 0.583 nan 8.210 nan 0.000 0.446 241 T N 2.266 116.779 114.554 -0.068 0.000 2.841 241 T HA 0.693 5.042 4.350 -0.001 0.000 0.283 241 T C -0.671 174.016 174.700 -0.023 0.000 1.000 241 T CA -0.628 61.444 62.100 -0.047 0.000 0.977 241 T CB 1.899 70.740 68.868 -0.046 0.000 0.979 241 T HN 0.495 nan 8.240 nan 0.000 0.446 242 E N 1.486 121.676 120.200 -0.017 0.000 2.430 242 E HA 0.373 4.723 4.350 -0.001 0.000 0.279 242 E C 0.228 176.832 176.600 0.008 0.000 1.003 242 E CA -0.584 55.820 56.400 0.008 0.000 0.801 242 E CB 2.160 31.870 29.700 0.016 0.000 1.313 242 E HN 0.819 nan 8.360 nan 0.000 0.459 243 I N -2.697 117.885 120.570 0.020 0.000 4.187 243 I HA 0.350 4.520 4.170 -0.001 0.000 0.326 243 I C 0.578 176.708 176.117 0.022 0.000 1.302 243 I CA -0.087 61.224 61.300 0.019 0.000 1.196 243 I CB 0.610 38.624 38.000 0.024 0.000 1.095 243 I HN 0.062 nan 8.210 nan 0.000 0.411 244 D N 3.440 123.857 120.400 0.029 0.000 2.313 244 D HA 0.244 4.883 4.640 -0.001 0.000 0.239 244 D C -1.546 174.769 176.300 0.025 0.000 1.142 244 D CA -2.405 51.613 54.000 0.030 0.000 0.847 244 D CB 1.952 42.776 40.800 0.041 0.000 1.082 244 D HN -0.010 nan 8.370 nan 0.000 0.480 245 P HA -0.100 nan 4.420 nan 0.000 0.218 245 P C 1.781 179.090 177.300 0.015 0.000 1.149 245 P CA 0.751 63.858 63.100 0.010 0.000 0.817 245 P CB 0.595 32.299 31.700 0.006 0.000 0.785 246 I N -0.172 120.412 120.570 0.023 0.000 2.286 246 I HA -0.155 4.015 4.170 -0.001 0.000 0.245 246 I C 2.276 178.425 176.117 0.054 0.000 1.104 246 I CA 1.122 62.440 61.300 0.029 0.000 1.397 246 I CB -0.637 37.377 38.000 0.025 0.000 1.072 246 I HN -0.045 nan 8.210 nan 0.000 0.417 247 N N 0.903 119.646 118.700 0.073 0.000 2.409 247 N HA -0.031 4.708 4.740 -0.001 0.000 0.179 247 N C 1.829 177.404 175.510 0.109 0.000 1.032 247 N CA 1.141 54.280 53.050 0.148 0.000 0.898 247 N CB 0.177 38.754 38.487 0.151 0.000 0.971 247 N HN 0.311 nan 8.380 nan 0.000 0.441 248 A N 0.856 123.693 122.820 0.028 0.000 1.898 248 A HA -0.038 4.281 4.320 -0.001 0.000 0.214 248 A C 2.154 179.704 177.584 -0.057 0.000 1.183 248 A CA 0.616 52.629 52.037 -0.040 0.000 0.622 248 A CB -0.455 18.530 19.000 -0.024 0.000 0.824 248 A HN 0.152 nan 8.150 nan 0.000 0.444 249 L N 0.253 121.467 121.223 -0.015 0.000 2.056 249 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 249 L C 2.551 179.417 176.870 -0.006 0.000 1.078 249 L CA 2.133 56.966 54.840 -0.012 0.000 0.749 249 L CB -0.846 41.214 42.059 0.003 0.000 0.901 249 L HN 0.509 nan 8.230 nan 0.000 0.433 250 Q N -0.730 119.092 119.800 0.037 0.000 2.077 250 Q HA -0.252 4.088 4.340 -0.001 0.000 0.206 250 Q C 2.225 178.251 176.000 0.043 0.000 0.989 250 Q CA 1.853 57.715 55.803 0.099 0.000 0.853 250 Q CB -0.525 28.360 28.738 0.246 0.000 0.907 250 Q HN 0.658 nan 8.270 nan 0.000 0.418 251 A N 1.433 124.130 122.820 -0.206 0.000 1.865 251 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 251 A C 2.397 179.937 177.584 -0.073 0.000 1.191 251 A CA 1.807 53.600 52.037 -0.407 0.000 0.623 251 A CB -0.983 17.512 19.000 -0.841 0.000 0.826 251 A HN 0.418 nan 8.150 nan 0.000 0.444 252 A N -1.147 121.621 122.820 -0.086 0.000 1.908 252 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 252 A C 2.091 179.645 177.584 -0.049 0.000 1.181 252 A CA 2.053 54.059 52.037 -0.051 0.000 0.627 252 A CB -0.486 18.487 19.000 -0.045 0.000 0.818 252 A HN 0.424 nan 8.150 nan 0.000 0.445 253 M N -0.173 119.407 119.600 -0.034 0.000 2.460 253 M HA -0.025 4.454 4.480 -0.001 0.000 0.263 253 M C 0.959 177.230 176.300 -0.048 0.000 1.071 253 M CA 0.914 56.197 55.300 -0.029 0.000 1.096 253 M CB -0.933 31.665 32.600 -0.004 0.000 1.408 253 M HN 0.347 nan 8.290 nan 0.000 0.463 254 E N -0.567 119.595 120.200 -0.063 0.000 2.474 254 E HA 0.255 4.604 4.350 -0.001 0.000 0.195 254 E C 1.219 177.598 176.600 -0.369 0.000 1.039 254 E CA 0.439 56.748 56.400 -0.152 0.000 0.881 254 E CB 0.148 29.829 29.700 -0.032 0.000 0.970 254 E HN 0.574 nan 8.360 nan 0.000 0.486 255 G N 1.158 109.805 108.800 -0.255 0.000 2.141 255 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 255 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 255 G C -0.261 174.480 174.900 -0.264 0.000 0.982 255 G CA -0.040 44.907 45.100 -0.255 0.000 0.662 255 G HN 0.173 nan 8.290 nan 0.000 0.527 256 Y N 0.560 120.804 120.300 -0.094 0.000 2.310 256 Y HA 0.554 5.104 4.550 -0.001 0.000 0.326 256 Y C 0.742 176.574 175.900 -0.113 0.000 1.151 256 Y CA -1.097 56.937 58.100 -0.110 0.000 1.195 256 Y CB 1.011 39.367 38.460 -0.172 0.000 1.210 256 Y HN 0.264 nan 8.280 nan 0.000 0.483 257 E N 2.077 122.327 120.200 0.083 0.000 2.289 257 E HA 0.426 4.775 4.350 -0.001 0.000 0.278 257 E C -1.538 175.051 176.600 -0.019 0.000 1.032 257 E CA -0.403 56.004 56.400 0.012 0.000 0.854 257 E CB 0.744 30.445 29.700 0.002 0.000 1.046 257 E HN 0.448 nan 8.360 nan 0.000 0.409 258 V N 5.364 125.255 119.914 -0.038 0.000 2.357 258 V HA 0.353 4.473 4.120 -0.001 0.000 0.284 258 V C 0.003 176.072 176.094 -0.042 0.000 1.018 258 V CA -0.344 61.921 62.300 -0.059 0.000 0.841 258 V CB 1.234 33.013 31.823 -0.073 0.000 0.991 258 V HN 0.873 nan 8.190 nan 0.000 0.437 259 T N 1.269 115.797 114.554 -0.043 0.000 2.626 259 T HA 0.565 4.914 4.350 -0.001 0.000 0.279 259 T C -0.034 174.645 174.700 -0.036 0.000 0.983 259 T CA -0.636 61.444 62.100 -0.033 0.000 1.059 259 T CB 1.785 70.636 68.868 -0.028 0.000 1.396 259 T HN 0.654 nan 8.240 nan 0.000 0.519 260 T N -0.991 113.544 114.554 -0.032 0.000 2.902 260 T HA 0.453 4.803 4.350 -0.001 0.000 0.283 260 T C 1.105 175.764 174.700 -0.067 0.000 1.009 260 T CA -0.772 61.305 62.100 -0.038 0.000 1.051 260 T CB 1.185 70.041 68.868 -0.019 0.000 0.999 260 T HN 0.517 nan 8.240 nan 0.000 0.474 261 M N 1.228 120.754 119.600 -0.124 0.000 2.279 261 M HA -0.042 4.438 4.480 -0.001 0.000 0.264 261 M C 1.194 177.328 176.300 -0.276 0.000 1.062 261 M CA 1.630 56.774 55.300 -0.259 0.000 1.099 261 M CB -0.943 31.364 32.600 -0.488 0.000 1.394 261 M HN 0.703 nan 8.290 nan 0.000 0.426 262 D N 0.045 120.384 120.400 -0.102 0.000 2.218 262 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 262 D C 1.857 178.171 176.300 0.023 0.000 0.976 262 D CA 0.990 55.016 54.000 0.044 0.000 0.853 262 D CB 0.045 40.885 40.800 0.066 0.000 0.939 262 D HN 0.467 nan 8.370 nan 0.000 0.481 263 E N -0.248 119.948 120.200 -0.006 0.000 2.132 263 E HA 0.164 4.514 4.350 -0.001 0.000 0.193 263 E C 2.056 178.665 176.600 0.015 0.000 0.951 263 E CA 0.503 56.907 56.400 0.007 0.000 0.843 263 E CB -0.393 29.307 29.700 -0.001 0.000 0.807 263 E HN 0.122 nan 8.360 nan 0.000 0.467 264 A N 1.719 124.539 122.820 0.001 0.000 1.940 264 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 264 A C 2.557 180.225 177.584 0.141 0.000 1.176 264 A CA 1.750 53.804 52.037 0.027 0.000 0.631 264 A CB -1.253 17.744 19.000 -0.005 0.000 0.814 264 A HN 0.494 nan 8.150 nan 0.000 0.446 265 C N -0.317 119.070 119.300 0.144 0.000 2.401 265 C HA -0.096 4.364 4.460 -0.001 0.000 0.286 265 C C 2.113 177.240 174.990 0.228 0.000 1.332 265 C CA 1.093 60.232 59.018 0.202 0.000 1.795 265 C CB -1.367 26.322 27.740 -0.084 0.000 1.922 265 C HN 0.610 nan 8.230 nan 0.000 0.520 266 K N 0.860 121.344 120.400 0.141 0.000 2.426 266 K HA 0.067 4.387 4.320 -0.001 0.000 0.193 266 K C 1.773 178.444 176.600 0.119 0.000 1.028 266 K CA 0.914 57.274 56.287 0.122 0.000 1.047 266 K CB 0.026 32.572 32.500 0.077 0.000 0.821 266 K HN 0.700 nan 8.250 nan 0.000 0.513 267 E N 1.006 121.270 120.200 0.107 0.000 2.421 267 E HA 0.054 4.404 4.350 -0.001 0.000 0.209 267 E C 0.585 177.182 176.600 -0.005 0.000 0.871 267 E CA -0.185 56.242 56.400 0.046 0.000 1.064 267 E CB 0.533 30.238 29.700 0.008 0.000 1.075 267 E HN 0.240 nan 8.360 nan 0.000 0.513 268 G N 0.732 109.494 108.800 -0.064 0.000 2.432 268 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.239 268 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.239 268 G C 0.286 175.050 174.900 -0.226 0.000 1.291 268 G CA -0.262 44.567 45.100 -0.451 0.000 0.863 268 G HN 0.158 nan 8.290 nan 0.000 0.560 269 N N 0.080 118.632 118.700 -0.246 0.000 2.332 269 N HA 0.144 4.883 4.740 -0.001 0.000 0.190 269 N C 0.100 175.586 175.510 -0.039 0.000 1.117 269 N CA 0.311 53.331 53.050 -0.051 0.000 0.883 269 N CB 0.864 39.327 38.487 -0.040 0.000 1.089 269 N HN 0.417 nan 8.380 nan 0.000 0.480 270 I N 0.863 121.300 120.570 -0.223 0.000 2.512 270 I HA 0.278 4.448 4.170 -0.001 0.000 0.287 270 I C -1.466 174.475 176.117 -0.294 0.000 1.069 270 I CA -0.543 60.692 61.300 -0.109 0.000 1.056 270 I CB 1.687 39.649 38.000 -0.064 0.000 1.229 270 I HN -0.250 nan 8.210 nan 0.000 0.429 271 F N 6.262 126.208 119.950 -0.005 0.000 2.402 271 F HA 0.553 5.080 4.527 -0.001 0.000 0.355 271 F C -0.120 175.670 175.800 -0.017 0.000 1.123 271 F CA -0.841 57.140 58.000 -0.032 0.000 1.021 271 F CB 1.621 40.580 39.000 -0.069 0.000 1.160 271 F HN -0.044 nan 8.300 nan 0.000 0.451 272 V N 1.895 121.869 119.914 0.099 0.000 2.487 272 V HA 0.477 4.597 4.120 -0.001 0.000 0.298 272 V C -0.226 175.903 176.094 0.058 0.000 1.028 272 V CA -0.950 61.392 62.300 0.071 0.000 0.860 272 V CB 1.808 33.652 31.823 0.034 0.000 0.991 272 V HN 0.770 nan 8.190 nan 0.000 0.427 273 T N -0.377 114.213 114.554 0.060 0.000 2.770 273 T HA 0.332 4.682 4.350 -0.001 0.000 0.297 273 T C 0.679 175.405 174.700 0.043 0.000 0.997 273 T CA 0.099 62.226 62.100 0.046 0.000 0.949 273 T CB 0.989 69.883 68.868 0.045 0.000 0.941 273 T HN 0.845 nan 8.240 nan 0.000 0.457 274 T N 0.033 114.607 114.554 0.034 0.000 3.145 274 T HA 0.228 4.578 4.350 -0.001 0.000 0.255 274 T C 0.687 175.408 174.700 0.035 0.000 1.039 274 T CA -0.346 61.772 62.100 0.031 0.000 0.928 274 T CB -0.238 68.638 68.868 0.013 0.000 1.029 274 T HN 0.569 nan 8.240 nan 0.000 0.554 275 T N 0.964 115.542 114.554 0.040 0.000 2.816 275 T HA 0.545 4.895 4.350 -0.001 0.000 0.282 275 T C 1.229 175.961 174.700 0.054 0.000 0.993 275 T CA -0.149 61.976 62.100 0.043 0.000 0.994 275 T CB 1.091 69.981 68.868 0.037 0.000 1.025 275 T HN 0.344 nan 8.240 nan 0.000 0.529 276 G N -0.707 108.124 108.800 0.051 0.000 3.735 276 G HA2 0.340 4.300 3.960 -0.001 0.000 0.283 276 G HA3 0.340 4.300 3.960 -0.001 0.000 0.283 276 G C 0.128 175.051 174.900 0.038 0.000 1.007 276 G CA -0.169 44.965 45.100 0.057 0.000 0.821 276 G HN 0.787 nan 8.290 nan 0.000 0.505 277 C N 0.965 120.288 119.300 0.038 0.000 2.401 277 C HA 0.800 5.260 4.460 -0.001 0.000 0.356 277 C C 0.818 175.828 174.990 0.035 0.000 1.192 277 C CA -0.572 58.463 59.018 0.028 0.000 2.028 277 C CB 1.074 28.831 27.740 0.028 0.000 2.344 277 C HN 0.402 nan 8.230 nan 0.000 0.525 278 V N 1.812 121.742 119.914 0.027 0.000 3.036 278 V HA 0.541 4.660 4.120 -0.001 0.000 0.308 278 V C -0.166 175.942 176.094 0.024 0.000 1.070 278 V CA -0.277 62.039 62.300 0.027 0.000 1.056 278 V CB 1.073 32.907 31.823 0.018 0.000 1.084 278 V HN 0.964 nan 8.190 nan 0.000 0.471 279 D N 0.291 120.705 120.400 0.023 0.000 2.699 279 D HA -0.167 4.473 4.640 -0.001 0.000 0.239 279 D C 0.636 176.951 176.300 0.026 0.000 1.136 279 D CA 0.749 54.759 54.000 0.017 0.000 0.668 279 D CB -0.758 40.048 40.800 0.009 0.000 1.060 279 D HN 0.515 nan 8.370 nan 0.000 0.429 280 I N -0.506 120.076 120.570 0.020 0.000 2.494 280 I HA 0.051 4.221 4.170 -0.001 0.000 0.250 280 I C 1.442 177.550 176.117 -0.015 0.000 1.112 280 I CA 0.837 62.141 61.300 0.006 0.000 1.438 280 I CB 0.035 38.035 38.000 -0.001 0.000 1.111 280 I HN 0.145 nan 8.210 nan 0.000 0.431 281 I N 2.688 123.232 120.570 -0.042 0.000 2.466 281 I HA 0.221 4.391 4.170 -0.001 0.000 0.279 281 I C -0.775 175.216 176.117 -0.209 0.000 1.033 281 I CA -0.406 60.807 61.300 -0.146 0.000 1.123 281 I CB 1.627 39.392 38.000 -0.391 0.000 1.237 281 I HN -0.137 nan 8.210 nan 0.000 0.460 282 L N 3.782 124.875 121.223 -0.217 0.000 2.492 282 L HA 0.572 4.911 4.340 -0.001 0.000 0.263 282 L C 1.738 178.199 176.870 -0.682 0.000 1.062 282 L CA -0.114 54.476 54.840 -0.417 0.000 0.817 282 L CB 0.465 42.246 42.059 -0.463 0.000 1.441 282 L HN 0.538 nan 8.230 nan 0.000 0.493 283 G N -0.328 107.871 108.800 -1.002 0.000 2.443 283 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.219 283 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.219 283 G C 1.482 175.772 174.900 -1.016 0.000 1.131 283 G CA 0.791 44.658 45.100 -2.054 0.000 0.775 283 G HN 0.718 nan 8.290 nan 0.000 0.547 284 R N -0.498 119.575 120.500 -0.713 0.000 2.193 284 R HA -0.022 4.318 4.340 -0.001 0.000 0.229 284 R C 1.866 177.906 176.300 -0.433 0.000 1.110 284 R CA 1.780 57.593 56.100 -0.478 0.000 0.988 284 R CB -0.606 29.409 30.300 -0.474 0.000 0.871 284 R HN 0.549 nan 8.270 nan 0.000 0.458 285 H N -1.420 117.405 119.070 -0.408 0.000 2.439 285 H HA 0.134 4.690 4.556 -0.001 0.000 0.299 285 H C 1.344 176.403 175.328 -0.448 0.000 1.033 285 H CA 0.678 56.472 56.048 -0.424 0.000 1.348 285 H CB 0.008 29.435 29.762 -0.559 0.000 1.449 285 H HN 0.035 nan 8.280 nan 0.000 0.544 286 F N 1.853 121.554 119.950 -0.416 0.000 2.126 286 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 286 F C 2.089 177.784 175.800 -0.175 0.000 1.096 286 F CA 1.448 59.223 58.000 -0.375 0.000 1.255 286 F CB -0.322 38.303 39.000 -0.624 0.000 0.997 286 F HN 0.179 nan 8.300 nan 0.000 0.479 287 E N -0.945 119.251 120.200 -0.006 0.000 2.472 287 E HA -0.212 4.137 4.350 -0.001 0.000 0.200 287 E C 1.634 178.257 176.600 0.037 0.000 1.046 287 E CA 0.514 56.973 56.400 0.098 0.000 0.871 287 E CB -0.069 29.696 29.700 0.108 0.000 0.806 287 E HN 0.317 nan 8.360 nan 0.000 0.533 288 Q N -0.715 119.094 119.800 0.015 0.000 2.280 288 Q HA 0.214 4.553 4.340 -0.001 0.000 0.228 288 Q C -0.005 176.054 176.000 0.098 0.000 0.857 288 Q CA 0.014 55.839 55.803 0.037 0.000 0.939 288 Q CB 0.619 29.370 28.738 0.022 0.000 1.114 288 Q HN 0.133 nan 8.270 nan 0.000 0.514 289 M N 1.181 120.840 119.600 0.099 0.000 2.243 289 M HA 0.113 4.592 4.480 -0.001 0.000 0.341 289 M C -0.021 176.465 176.300 0.310 0.000 1.130 289 M CA 0.272 55.670 55.300 0.163 0.000 1.162 289 M CB 0.662 33.290 32.600 0.048 0.000 1.497 289 M HN -0.145 nan 8.290 nan 0.000 0.456 290 K N 1.366 121.915 120.400 0.248 0.000 2.319 290 K HA 0.021 4.340 4.320 -0.001 0.000 0.265 290 K C -0.571 176.024 176.600 -0.007 0.000 1.000 290 K CA -0.273 56.084 56.287 0.115 0.000 0.943 290 K CB 0.187 32.735 32.500 0.080 0.000 0.950 290 K HN 0.551 nan 8.250 nan 0.000 0.485 291 D N 1.371 121.550 120.400 -0.368 0.000 2.506 291 D HA -0.114 4.525 4.640 -0.001 0.000 0.234 291 D C -0.235 176.043 176.300 -0.038 0.000 1.143 291 D CA 0.884 54.729 54.000 -0.258 0.000 0.871 291 D CB 0.273 40.867 40.800 -0.344 0.000 1.190 291 D HN 0.472 nan 8.370 nan 0.000 0.459 292 D N 1.056 121.479 120.400 0.038 0.000 2.772 292 D HA -0.196 4.444 4.640 -0.001 0.000 0.233 292 D C -0.810 175.550 176.300 0.100 0.000 1.143 292 D CA 0.956 54.997 54.000 0.068 0.000 0.700 292 D CB -1.231 39.591 40.800 0.036 0.000 1.076 292 D HN 0.514 nan 8.370 nan 0.000 0.430 293 A N 0.425 123.333 122.820 0.147 0.000 2.450 293 A HA 0.455 4.774 4.320 -0.001 0.000 0.255 293 A C 0.794 178.511 177.584 0.222 0.000 1.096 293 A CA -0.136 52.030 52.037 0.215 0.000 0.778 293 A CB 0.429 19.612 19.000 0.305 0.000 1.031 293 A HN 0.343 nan 8.150 nan 0.000 0.494 294 I N 3.698 124.394 120.570 0.210 0.000 2.308 294 I HA 0.174 4.343 4.170 -0.001 0.000 0.293 294 I C -0.562 175.702 176.117 0.245 0.000 1.078 294 I CA -0.065 61.344 61.300 0.182 0.000 1.292 294 I CB 0.862 38.931 38.000 0.115 0.000 1.423 294 I HN 0.286 nan 8.210 nan 0.000 0.493 295 V N 6.759 126.810 119.914 0.229 0.000 2.459 295 V HA 0.525 4.644 4.120 -0.001 0.000 0.295 295 V C -0.095 176.100 176.094 0.169 0.000 1.029 295 V CA -0.443 61.993 62.300 0.226 0.000 0.874 295 V CB 1.530 33.479 31.823 0.211 0.000 0.985 295 V HN 0.969 nan 8.190 nan 0.000 0.438 296 C N 2.872 122.260 119.300 0.147 0.000 3.285 296 C HA 0.824 5.283 4.460 -0.001 0.000 0.325 296 C C -0.972 174.076 174.990 0.096 0.000 1.304 296 C CA -0.996 58.088 59.018 0.111 0.000 1.319 296 C CB 1.149 28.944 27.740 0.091 0.000 1.640 296 C HN 0.881 nan 8.230 nan 0.000 0.477 297 N N 0.016 118.766 118.700 0.083 0.000 2.292 297 N HA 0.721 5.461 4.740 -0.001 0.000 0.303 297 N C -0.525 175.021 175.510 0.059 0.000 1.140 297 N CA -0.763 52.330 53.050 0.071 0.000 0.788 297 N CB 1.853 40.385 38.487 0.076 0.000 1.361 297 N HN 0.942 nan 8.380 nan 0.000 0.489 298 I N 0.377 120.978 120.570 0.053 0.000 4.439 298 I HA 0.478 4.648 4.170 -0.001 0.000 0.331 298 I C 0.525 176.669 176.117 0.045 0.000 1.345 298 I CA -0.314 61.012 61.300 0.044 0.000 1.193 298 I CB 0.139 38.169 38.000 0.049 0.000 1.221 298 I HN 0.651 nan 8.210 nan 0.000 0.429 299 G N -0.231 108.601 108.800 0.055 0.000 2.406 299 G HA2 0.009 3.968 3.960 -0.001 0.000 0.251 299 G HA3 0.009 3.968 3.960 -0.001 0.000 0.251 299 G C 0.466 175.407 174.900 0.067 0.000 1.271 299 G CA 0.271 45.413 45.100 0.070 0.000 0.859 299 G HN 0.448 nan 8.290 nan 0.000 0.540 300 H N 2.308 121.354 119.070 -0.040 0.000 2.314 300 H HA -0.205 4.350 4.556 -0.001 0.000 0.288 300 H C 0.444 175.683 175.328 -0.148 0.000 1.091 300 H CA 1.840 57.802 56.048 -0.144 0.000 1.155 300 H CB -0.321 29.257 29.762 -0.306 0.000 1.362 300 H HN 0.352 nan 8.280 nan 0.000 0.530 301 F N 1.417 121.385 119.950 0.030 0.000 2.399 301 F HA 0.117 4.643 4.527 -0.000 0.000 0.342 301 F C 0.387 176.173 175.800 -0.023 0.000 1.106 301 F CA -0.595 57.374 58.000 -0.051 0.000 1.196 301 F CB 0.516 39.546 39.000 0.050 0.000 1.163 301 F HN 0.367 nan 8.300 nan 0.000 0.547 302 D N 2.460 122.975 120.400 0.191 0.000 2.483 302 D HA 0.166 4.806 4.640 -0.001 0.000 0.220 302 D C 0.449 176.814 176.300 0.108 0.000 1.173 302 D CA -0.063 54.009 54.000 0.121 0.000 0.964 302 D CB 0.609 41.468 40.800 0.099 0.000 1.046 302 D HN 0.392 nan 8.370 nan 0.000 0.517 303 V N -1.118 118.860 119.914 0.107 0.000 3.382 303 V HA 0.122 4.241 4.120 -0.001 0.000 0.296 303 V C 1.334 177.465 176.094 0.063 0.000 1.529 303 V CA -0.176 62.168 62.300 0.073 0.000 1.048 303 V CB 0.095 31.955 31.823 0.062 0.000 0.878 303 V HN 0.295 nan 8.190 nan 0.000 0.442 304 E N 1.881 122.122 120.200 0.070 0.000 2.102 304 E HA 0.216 4.565 4.350 -0.001 0.000 0.190 304 E C 0.562 177.189 176.600 0.046 0.000 0.971 304 E CA 0.534 56.965 56.400 0.052 0.000 0.821 304 E CB 0.322 30.052 29.700 0.051 0.000 0.777 304 E HN 0.606 nan 8.360 nan 0.000 0.460 305 I N 2.477 123.088 120.570 0.068 0.000 2.396 305 I HA 0.093 4.262 4.170 -0.001 0.000 0.292 305 I C -0.210 175.990 176.117 0.139 0.000 0.999 305 I CA -0.631 60.723 61.300 0.091 0.000 1.310 305 I CB 1.117 39.196 38.000 0.131 0.000 1.404 305 I HN -0.187 nan 8.210 nan 0.000 0.496 306 D N 5.544 126.061 120.400 0.195 0.000 2.522 306 D HA 0.178 4.818 4.640 -0.001 0.000 0.218 306 D C 0.821 177.270 176.300 0.248 0.000 1.149 306 D CA -0.058 54.066 54.000 0.208 0.000 0.981 306 D CB 0.798 41.703 40.800 0.175 0.000 1.041 306 D HN 0.271 nan 8.370 nan 0.000 0.518 307 V N 3.176 123.177 119.914 0.146 0.000 2.548 307 V HA -0.200 3.919 4.120 -0.001 0.000 0.249 307 V C 2.075 178.194 176.094 0.042 0.000 1.055 307 V CA 1.185 63.512 62.300 0.045 0.000 1.065 307 V CB -0.407 31.458 31.823 0.070 0.000 0.681 307 V HN 0.359 nan 8.190 nan 0.000 0.462 308 K N 0.038 120.494 120.400 0.094 0.000 2.044 308 K HA -0.252 4.067 4.320 -0.001 0.000 0.210 308 K C 1.726 178.371 176.600 0.076 0.000 1.049 308 K CA 2.027 58.362 56.287 0.080 0.000 0.927 308 K CB -0.810 31.741 32.500 0.085 0.000 0.713 308 K HN 0.617 nan 8.250 nan 0.000 0.443 309 W N 1.343 122.602 121.300 -0.067 0.000 2.335 309 W HA -0.163 4.496 4.660 -0.001 0.000 0.311 309 W C 1.560 177.961 176.519 -0.196 0.000 1.213 309 W CA 1.424 58.715 57.345 -0.090 0.000 1.274 309 W CB -0.197 29.241 29.460 -0.036 0.000 1.148 309 W HN -0.002 nan 8.180 nan 0.000 0.498 310 L N 0.776 122.018 121.223 0.033 0.000 2.012 310 L HA -0.309 4.031 4.340 -0.001 0.000 0.210 310 L C 2.220 178.965 176.870 -0.208 0.000 1.073 310 L CA 1.666 56.292 54.840 -0.356 0.000 0.748 310 L CB -0.874 40.607 42.059 -0.963 0.000 0.891 310 L HN 0.075 nan 8.230 nan 0.000 0.431 311 N N -0.297 118.381 118.700 -0.036 0.000 2.331 311 N HA -0.143 4.596 4.740 -0.001 0.000 0.180 311 N C 1.401 176.878 175.510 -0.055 0.000 1.019 311 N CA 1.023 54.127 53.050 0.089 0.000 0.881 311 N CB 0.035 38.588 38.487 0.109 0.000 0.972 311 N HN 0.487 nan 8.380 nan 0.000 0.435 312 E N -0.321 119.779 120.200 -0.166 0.000 2.472 312 E HA 0.175 4.525 4.350 -0.001 0.000 0.196 312 E C 0.531 176.910 176.600 -0.368 0.000 1.033 312 E CA 0.068 56.339 56.400 -0.214 0.000 0.886 312 E CB 0.328 29.922 29.700 -0.177 0.000 0.944 312 E HN 0.334 nan 8.360 nan 0.000 0.492 313 N N 0.124 118.469 118.700 -0.593 0.000 2.143 313 N HA 0.137 4.876 4.740 -0.001 0.000 0.222 313 N C -0.048 175.161 175.510 -0.502 0.000 1.264 313 N CA -0.044 52.566 53.050 -0.734 0.000 0.897 313 N CB 1.302 38.870 38.487 -1.532 0.000 1.092 313 N HN -0.063 nan 8.380 nan 0.000 0.516 314 A N 0.707 123.338 122.820 -0.316 0.000 2.386 314 A HA 0.255 4.575 4.320 -0.001 0.000 0.248 314 A C 1.410 178.950 177.584 -0.074 0.000 1.082 314 A CA -0.133 51.842 52.037 -0.104 0.000 0.789 314 A CB 0.765 19.845 19.000 0.133 0.000 1.025 314 A HN -0.030 nan 8.150 nan 0.000 0.490 315 V N 0.350 120.247 119.914 -0.029 0.000 2.788 315 V HA 0.101 4.221 4.120 -0.001 0.000 0.251 315 V C 0.868 176.949 176.094 -0.022 0.000 1.068 315 V CA 1.982 64.265 62.300 -0.028 0.000 1.090 315 V CB -0.442 31.377 31.823 -0.008 0.000 0.710 315 V HN 0.929 nan 8.190 nan 0.000 0.467 316 E N -0.056 120.138 120.200 -0.011 0.000 2.378 316 E HA 0.349 4.699 4.350 -0.001 0.000 0.283 316 E C -1.220 175.333 176.600 -0.078 0.000 0.979 316 E CA -0.704 55.674 56.400 -0.038 0.000 0.795 316 E CB 1.740 31.422 29.700 -0.031 0.000 1.221 316 E HN 0.151 nan 8.360 nan 0.000 0.428 317 K N 3.153 123.456 120.400 -0.161 0.000 2.413 317 K HA 0.530 4.849 4.320 -0.001 0.000 0.257 317 K C -1.923 174.512 176.600 -0.274 0.000 0.946 317 K CA -0.587 55.478 56.287 -0.370 0.000 0.823 317 K CB 1.729 33.947 32.500 -0.469 0.000 1.109 317 K HN 0.208 nan 8.250 nan 0.000 0.427 318 V N 4.307 124.061 119.914 -0.267 0.000 2.540 318 V HA 0.322 4.442 4.120 -0.001 0.000 0.302 318 V C -0.599 175.400 176.094 -0.159 0.000 1.035 318 V CA -1.065 61.138 62.300 -0.161 0.000 0.873 318 V CB 1.720 33.486 31.823 -0.094 0.000 0.992 318 V HN 0.898 nan 8.190 nan 0.000 0.428 319 N N 4.792 123.424 118.700 -0.114 0.000 2.426 319 N HA 0.188 4.927 4.740 -0.001 0.000 0.257 319 N C 0.546 176.025 175.510 -0.052 0.000 1.002 319 N CA -0.575 52.424 53.050 -0.085 0.000 0.942 319 N CB 1.374 39.820 38.487 -0.069 0.000 1.112 319 N HN 0.515 nan 8.380 nan 0.000 0.499 320 I N 2.661 123.208 120.570 -0.039 0.000 2.233 320 I HA -0.124 4.045 4.170 -0.001 0.000 0.243 320 I C 1.159 177.263 176.117 -0.020 0.000 1.093 320 I CA 1.569 62.855 61.300 -0.023 0.000 1.380 320 I CB -1.032 36.962 38.000 -0.010 0.000 1.067 320 I HN 0.717 nan 8.210 nan 0.000 0.413 321 K N -0.218 120.169 120.400 -0.023 0.000 2.680 321 K HA 0.355 4.674 4.320 -0.001 0.000 0.295 321 K C -3.161 173.420 176.600 -0.032 0.000 1.052 321 K CA -1.392 54.883 56.287 -0.021 0.000 0.863 321 K CB 0.929 33.420 32.500 -0.014 0.000 1.549 321 K HN -0.344 nan 8.250 nan 0.000 0.391 322 P HA -0.021 nan 4.420 nan 0.000 0.260 322 P C -0.901 176.340 177.300 -0.099 0.000 1.172 322 P CA 0.894 63.961 63.100 -0.056 0.000 0.760 322 P CB 0.239 31.919 31.700 -0.032 0.000 0.773 323 Q N -0.577 119.127 119.800 -0.161 0.000 2.481 323 Q HA -0.140 4.199 4.340 -0.001 0.000 0.258 323 Q C -0.853 175.094 176.000 -0.088 0.000 0.961 323 Q CA 0.946 56.628 55.803 -0.202 0.000 1.121 323 Q CB -1.954 26.628 28.738 -0.261 0.000 1.503 323 Q HN 0.272 nan 8.270 nan 0.000 0.544 324 V N 0.689 120.573 119.914 -0.050 0.000 2.509 324 V HA 0.445 4.565 4.120 -0.001 0.000 0.289 324 V C -0.659 175.433 176.094 -0.004 0.000 1.026 324 V CA -0.856 61.439 62.300 -0.008 0.000 0.872 324 V CB 2.036 33.855 31.823 -0.007 0.000 1.017 324 V HN 0.057 nan 8.190 nan 0.000 0.436 325 D N 3.241 123.662 120.400 0.034 0.000 2.505 325 D HA 0.500 5.140 4.640 -0.001 0.000 0.249 325 D C -0.345 175.986 176.300 0.052 0.000 1.082 325 D CA -0.608 53.382 54.000 -0.018 0.000 0.839 325 D CB 2.820 43.585 40.800 -0.058 0.000 1.317 325 D HN 0.380 nan 8.370 nan 0.000 0.497 326 R N 2.314 122.790 120.500 -0.040 0.000 2.275 326 R HA 0.298 4.638 4.340 -0.001 0.000 0.326 326 R C -0.934 175.359 176.300 -0.012 0.000 0.973 326 R CA -0.463 55.666 56.100 0.049 0.000 0.854 326 R CB 0.176 30.493 30.300 0.027 0.000 1.156 326 R HN 0.281 nan 8.270 nan 0.000 0.487 327 Y N 2.852 123.157 120.300 0.008 0.000 2.326 327 Y HA 0.340 4.890 4.550 -0.001 0.000 0.324 327 Y C -0.099 175.811 175.900 0.017 0.000 1.291 327 Y CA -0.707 57.389 58.100 -0.006 0.000 1.348 327 Y CB 0.936 39.376 38.460 -0.033 0.000 1.294 327 Y HN 0.367 nan 8.280 nan 0.000 0.525 328 L N 2.819 124.143 121.223 0.169 0.000 2.372 328 L HA 0.499 4.839 4.340 -0.001 0.000 0.273 328 L C -1.516 175.419 176.870 0.108 0.000 0.989 328 L CA -0.590 54.321 54.840 0.118 0.000 0.841 328 L CB 0.569 42.666 42.059 0.064 0.000 1.225 328 L HN 0.536 nan 8.230 nan 0.000 0.414 329 L N 4.308 125.608 121.223 0.130 0.000 2.439 329 L HA 0.358 4.698 4.340 -0.001 0.000 0.261 329 L C 1.291 178.200 176.870 0.065 0.000 1.153 329 L CA -0.552 54.350 54.840 0.104 0.000 0.808 329 L CB 0.796 42.958 42.059 0.171 0.000 1.126 329 L HN 0.667 nan 8.230 nan 0.000 0.460 330 K N 0.930 121.349 120.400 0.030 0.000 2.519 330 K HA -0.147 4.172 4.320 -0.001 0.000 0.196 330 K C 1.029 177.640 176.600 0.018 0.000 1.041 330 K CA 1.019 57.313 56.287 0.013 0.000 0.954 330 K CB -0.243 32.253 32.500 -0.007 0.000 0.774 330 K HN 0.564 nan 8.250 nan 0.000 0.480 331 N N -0.488 118.223 118.700 0.019 0.000 2.280 331 N HA 0.021 4.760 4.740 -0.001 0.000 0.192 331 N C 1.022 176.537 175.510 0.007 0.000 1.109 331 N CA 0.755 53.784 53.050 -0.035 0.000 0.855 331 N CB 0.676 39.077 38.487 -0.144 0.000 0.974 331 N HN 0.174 nan 8.380 nan 0.000 0.482 332 G N -0.748 108.101 108.800 0.082 0.000 2.217 332 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.246 332 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.246 332 G C -0.257 174.795 174.900 0.255 0.000 0.990 332 G CA 0.118 45.303 45.100 0.143 0.000 0.627 332 G HN 0.623 nan 8.290 nan 0.000 0.522 333 H N 0.283 119.398 119.070 0.075 0.000 2.562 333 H HA 0.570 5.126 4.556 -0.001 0.000 0.352 333 H C 0.549 175.937 175.328 0.100 0.000 1.125 333 H CA -0.461 55.639 56.048 0.088 0.000 1.379 333 H CB 0.858 30.680 29.762 0.100 0.000 1.464 333 H HN 0.118 nan 8.280 nan 0.000 0.563 334 R N 1.473 122.083 120.500 0.184 0.000 2.598 334 R HA 0.377 4.716 4.340 -0.001 0.000 0.279 334 R C -0.893 175.512 176.300 0.176 0.000 0.984 334 R CA -0.486 55.707 56.100 0.156 0.000 0.999 334 R CB 0.868 31.229 30.300 0.102 0.000 1.114 334 R HN 0.452 nan 8.270 nan 0.000 0.493 335 I N 4.005 124.693 120.570 0.196 0.000 2.500 335 I HA 0.301 4.471 4.170 -0.001 0.000 0.286 335 I C -0.557 175.696 176.117 0.227 0.000 1.063 335 I CA -0.510 60.912 61.300 0.203 0.000 1.062 335 I CB 1.679 39.779 38.000 0.167 0.000 1.223 335 I HN 0.573 nan 8.210 nan 0.000 0.435 336 I N 6.324 127.010 120.570 0.193 0.000 2.281 336 I HA 0.240 4.410 4.170 -0.001 0.000 0.293 336 I C 0.078 176.308 176.117 0.188 0.000 1.085 336 I CA -0.272 61.136 61.300 0.181 0.000 1.257 336 I CB 0.969 39.044 38.000 0.124 0.000 1.430 336 I HN 0.279 nan 8.210 nan 0.000 0.489 337 L N 7.651 129.013 121.223 0.231 0.000 2.292 337 L HA 0.490 4.830 4.340 -0.001 0.000 0.284 337 L C -0.599 176.360 176.870 0.148 0.000 1.065 337 L CA -0.496 54.460 54.840 0.194 0.000 0.806 337 L CB 1.189 43.380 42.059 0.219 0.000 1.175 337 L HN 0.535 nan 8.230 nan 0.000 0.431 338 L N 5.126 126.415 121.223 0.111 0.000 2.317 338 L HA 0.424 4.763 4.340 -0.001 0.000 0.281 338 L C 1.120 178.012 176.870 0.036 0.000 1.024 338 L CA -0.490 54.388 54.840 0.063 0.000 0.810 338 L CB 1.540 43.633 42.059 0.057 0.000 1.240 338 L HN 0.868 nan 8.230 nan 0.000 0.427 339 A N 2.325 125.126 122.820 -0.033 0.000 2.771 339 A HA -0.248 4.072 4.320 -0.001 0.000 0.294 339 A C 0.922 178.490 177.584 -0.026 0.000 1.500 339 A CA 1.294 53.264 52.037 -0.112 0.000 0.829 339 A CB -1.820 17.149 19.000 -0.051 0.000 0.998 339 A HN 0.982 nan 8.150 nan 0.000 0.526 340 E N -3.669 116.548 120.200 0.028 0.000 2.660 340 E HA -0.299 4.050 4.350 -0.001 0.000 0.260 340 E C 1.333 178.020 176.600 0.146 0.000 1.122 340 E CA 1.366 57.836 56.400 0.118 0.000 0.755 340 E CB -1.849 27.952 29.700 0.169 0.000 1.345 340 E HN 2.482 nan 8.360 nan 0.000 0.421 341 G N -0.248 108.626 108.800 0.123 0.000 2.199 341 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.254 341 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.254 341 G C 0.397 175.367 174.900 0.118 0.000 0.982 341 G CA 0.532 45.705 45.100 0.122 0.000 0.632 341 G HN 0.221 nan 8.290 nan 0.000 0.529 342 R N -0.255 120.333 120.500 0.146 0.000 2.583 342 R HA 0.528 4.867 4.340 -0.001 0.000 0.268 342 R C 0.554 176.911 176.300 0.094 0.000 1.101 342 R CA -1.024 55.160 56.100 0.140 0.000 1.180 342 R CB 0.198 30.660 30.300 0.270 0.000 1.128 342 R HN 0.170 nan 8.270 nan 0.000 0.568 343 L N 1.302 122.553 121.223 0.047 0.000 2.769 343 L HA -0.153 4.186 4.340 -0.001 0.000 0.293 343 L C 1.539 178.424 176.870 0.025 0.000 1.224 343 L CA 0.747 55.593 54.840 0.009 0.000 0.906 343 L CB 0.060 42.086 42.059 -0.055 0.000 1.193 343 L HN 0.550 nan 8.230 nan 0.000 0.488 344 V N 4.580 124.509 119.914 0.024 0.000 2.599 344 V HA -0.114 4.005 4.120 -0.001 0.000 0.245 344 V C 1.991 178.095 176.094 0.018 0.000 1.046 344 V CA 1.414 63.731 62.300 0.027 0.000 1.065 344 V CB -0.231 31.617 31.823 0.041 0.000 0.703 344 V HN 1.099 nan 8.190 nan 0.000 0.464 345 N N 0.562 119.270 118.700 0.014 0.000 2.188 345 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 345 N C 1.707 177.211 175.510 -0.009 0.000 1.018 345 N CA 2.008 55.070 53.050 0.020 0.000 0.858 345 N CB -0.627 37.886 38.487 0.044 0.000 0.989 345 N HN 0.490 nan 8.380 nan 0.000 0.426 346 L N -0.069 121.119 121.223 -0.057 0.000 2.127 346 L HA 0.203 4.542 4.340 -0.001 0.000 0.203 346 L C 2.628 179.498 176.870 -0.000 0.000 1.080 346 L CA 1.062 55.857 54.840 -0.075 0.000 0.768 346 L CB -0.530 41.393 42.059 -0.226 0.000 0.924 346 L HN 0.297 nan 8.230 nan 0.000 0.444 347 G N -1.693 107.121 108.800 0.022 0.000 2.448 347 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.218 347 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.218 347 G C 1.295 176.189 174.900 -0.011 0.000 1.135 347 G CA 0.846 45.978 45.100 0.053 0.000 0.784 347 G HN 0.430 nan 8.290 nan 0.000 0.543 348 C N -0.565 118.731 119.300 -0.006 0.000 3.392 348 C HA 0.775 5.235 4.460 -0.001 0.000 0.301 348 C C 1.301 176.298 174.990 0.012 0.000 1.354 348 C CA 0.019 59.032 59.018 -0.010 0.000 1.732 348 C CB -0.500 27.235 27.740 -0.008 0.000 2.269 348 C HN 0.592 nan 8.230 nan 0.000 0.673 349 A N -0.276 122.557 122.820 0.021 0.000 2.548 349 A HA 0.739 5.059 4.320 -0.001 0.000 0.282 349 A C 0.227 177.834 177.584 0.037 0.000 1.288 349 A CA -0.156 51.901 52.037 0.034 0.000 0.748 349 A CB 0.276 19.301 19.000 0.042 0.000 1.339 349 A HN 0.004 nan 8.150 nan 0.000 0.475 350 M N 0.670 120.300 119.600 0.050 0.000 2.494 350 M HA 0.255 4.735 4.480 -0.001 0.000 0.232 350 M C 1.045 177.374 176.300 0.049 0.000 1.137 350 M CA 1.092 56.425 55.300 0.055 0.000 1.012 350 M CB -1.188 31.455 32.600 0.072 0.000 1.567 350 M HN 1.514 nan 8.290 nan 0.000 0.486 351 G N 0.610 109.430 108.800 0.034 0.000 2.693 351 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.226 351 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.226 351 G C -0.570 174.397 174.900 0.112 0.000 1.354 351 G CA -0.641 44.462 45.100 0.004 0.000 0.873 351 G HN 0.601 nan 8.290 nan 0.000 0.562 352 H N 1.318 120.392 119.070 0.007 0.000 2.929 352 H HA 0.273 4.829 4.556 -0.001 0.000 0.358 352 H C -1.666 173.676 175.328 0.023 0.000 1.111 352 H CA -0.325 55.731 56.048 0.013 0.000 1.409 352 H CB 0.344 30.097 29.762 -0.014 0.000 1.373 352 H HN 0.372 nan 8.280 nan 0.000 0.610 353 P HA -0.047 nan 4.420 nan 0.000 0.274 353 P C 0.515 177.883 177.300 0.113 0.000 1.246 353 P CA -0.260 62.916 63.100 0.125 0.000 0.795 353 P CB 0.778 32.549 31.700 0.118 0.000 1.006 354 S N 0.341 116.110 115.700 0.115 0.000 2.382 354 S HA -0.231 4.238 4.470 -0.001 0.000 0.228 354 S C 1.802 176.474 174.600 0.120 0.000 1.027 354 S CA 0.932 59.193 58.200 0.102 0.000 0.991 354 S CB -1.545 61.724 63.200 0.113 0.000 0.823 354 S HN 0.420 nan 8.310 nan 0.000 0.469 355 F N 2.038 122.006 119.950 0.030 0.000 2.126 355 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 355 F C 2.395 178.182 175.800 -0.021 0.000 1.096 355 F CA 1.361 59.385 58.000 0.041 0.000 1.255 355 F CB -0.522 38.501 39.000 0.038 0.000 0.997 355 F HN 0.156 nan 8.300 nan 0.000 0.479 356 V N 0.170 120.085 119.914 0.001 0.000 2.719 356 V HA -0.184 3.936 4.120 -0.001 0.000 0.252 356 V C 2.044 178.003 176.094 -0.224 0.000 1.065 356 V CA 1.191 63.411 62.300 -0.133 0.000 1.086 356 V CB -0.185 31.651 31.823 0.023 0.000 0.700 356 V HN 0.288 nan 8.190 nan 0.000 0.467 357 M N -0.633 118.840 119.600 -0.212 0.000 2.476 357 M HA -0.008 4.471 4.480 -0.001 0.000 0.262 357 M C 2.341 178.355 176.300 -0.478 0.000 1.079 357 M CA 1.416 56.436 55.300 -0.467 0.000 1.104 357 M CB -1.388 30.908 32.600 -0.507 0.000 1.409 357 M HN 0.436 nan 8.290 nan 0.000 0.467 358 S N 0.447 116.013 115.700 -0.222 0.000 2.402 358 S HA -0.107 4.362 4.470 -0.001 0.000 0.229 358 S C 1.696 176.273 174.600 -0.038 0.000 1.021 358 S CA 1.268 59.473 58.200 0.007 0.000 0.974 358 S CB -0.030 63.301 63.200 0.220 0.000 0.800 358 S HN 0.455 nan 8.310 nan 0.000 0.484 359 N N 1.162 119.642 118.700 -0.367 0.000 2.051 359 N HA -0.004 4.735 4.740 -0.001 0.000 0.192 359 N C 1.978 177.406 175.510 -0.137 0.000 1.049 359 N CA 1.877 54.699 53.050 -0.381 0.000 0.845 359 N CB -0.523 37.649 38.487 -0.525 0.000 1.031 359 N HN 0.277 nan 8.380 nan 0.000 0.425 360 S N 0.198 115.816 115.700 -0.136 0.000 2.359 360 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 360 S C 1.656 176.369 174.600 0.189 0.000 1.035 360 S CA 0.917 59.113 58.200 -0.008 0.000 1.018 360 S CB -0.480 62.681 63.200 -0.065 0.000 0.876 360 S HN 0.250 nan 8.310 nan 0.000 0.448 361 F N 2.037 122.005 119.950 0.031 0.000 2.269 361 F HA -0.024 4.502 4.527 -0.001 0.000 0.301 361 F C 2.706 178.532 175.800 0.043 0.000 1.082 361 F CA 0.433 58.458 58.000 0.041 0.000 1.360 361 F CB -1.820 37.198 39.000 0.030 0.000 1.041 361 F HN 0.166 nan 8.300 nan 0.000 0.512 362 T N -0.317 114.373 114.554 0.226 0.000 2.857 362 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 362 T C 1.946 176.726 174.700 0.133 0.000 1.048 362 T CA 1.041 63.235 62.100 0.157 0.000 1.139 362 T CB -0.227 68.724 68.868 0.140 0.000 0.874 362 T HN 0.267 nan 8.240 nan 0.000 0.455 363 N N 0.804 119.576 118.700 0.121 0.000 2.223 363 N HA -0.084 4.655 4.740 -0.001 0.000 0.185 363 N C 2.020 177.601 175.510 0.118 0.000 1.016 363 N CA 0.814 53.928 53.050 0.107 0.000 0.863 363 N CB -0.040 38.503 38.487 0.093 0.000 0.983 363 N HN 0.378 nan 8.380 nan 0.000 0.429 364 Q N 0.693 120.583 119.800 0.149 0.000 2.083 364 Q HA -0.021 4.319 4.340 -0.001 0.000 0.198 364 Q C 2.289 178.336 176.000 0.078 0.000 0.969 364 Q CA 0.688 56.564 55.803 0.122 0.000 0.838 364 Q CB -0.268 28.564 28.738 0.157 0.000 0.900 364 Q HN 0.206 nan 8.270 nan 0.000 0.436 365 V N 0.915 120.881 119.914 0.088 0.000 2.427 365 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 365 V C 2.333 178.466 176.094 0.065 0.000 1.051 365 V CA 1.432 63.773 62.300 0.068 0.000 1.048 365 V CB -0.454 31.426 31.823 0.095 0.000 0.666 365 V HN 0.328 nan 8.190 nan 0.000 0.456 366 M N -0.356 119.297 119.600 0.090 0.000 2.099 366 M HA -0.114 4.365 4.480 -0.001 0.000 0.262 366 M C 2.451 178.784 176.300 0.055 0.000 1.067 366 M CA 2.030 57.383 55.300 0.089 0.000 1.124 366 M CB -0.592 32.076 32.600 0.113 0.000 1.353 366 M HN 0.385 nan 8.290 nan 0.000 0.410 367 A N 0.091 122.939 122.820 0.046 0.000 1.917 367 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 367 A C 2.097 179.654 177.584 -0.045 0.000 1.182 367 A CA 1.550 53.586 52.037 -0.001 0.000 0.633 367 A CB -0.702 18.306 19.000 0.014 0.000 0.819 367 A HN 0.495 nan 8.150 nan 0.000 0.448 368 Q N -0.410 119.378 119.800 -0.020 0.000 2.050 368 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 368 Q C 2.218 178.217 176.000 -0.001 0.000 0.980 368 Q CA 1.588 57.372 55.803 -0.031 0.000 0.840 368 Q CB -0.454 28.257 28.738 -0.046 0.000 0.898 368 Q HN 0.795 nan 8.270 nan 0.000 0.424 369 I N 0.982 121.547 120.570 -0.008 0.000 2.226 369 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 369 I C 2.326 178.443 176.117 -0.000 0.000 1.100 369 I CA 0.931 62.220 61.300 -0.017 0.000 1.374 369 I CB -0.255 37.684 38.000 -0.101 0.000 1.057 369 I HN 0.131 nan 8.210 nan 0.000 0.413 370 E N 0.716 120.933 120.200 0.027 0.000 2.005 370 E HA -0.198 4.152 4.350 -0.001 0.000 0.198 370 E C 2.244 178.812 176.600 -0.053 0.000 1.010 370 E CA 1.282 57.737 56.400 0.091 0.000 0.825 370 E CB -0.522 29.162 29.700 -0.026 0.000 0.769 370 E HN 0.222 nan 8.360 nan 0.000 0.456 371 L N 0.321 121.396 121.223 -0.246 0.000 2.043 371 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 371 L C 2.243 179.137 176.870 0.041 0.000 1.075 371 L CA 1.551 56.276 54.840 -0.191 0.000 0.752 371 L CB -1.322 40.650 42.059 -0.145 0.000 0.891 371 L HN 0.390 nan 8.230 nan 0.000 0.432 372 W N 0.168 121.377 121.300 -0.152 0.000 2.413 372 W HA -0.214 4.446 4.660 -0.001 0.000 0.315 372 W C 2.276 178.696 176.519 -0.166 0.000 1.186 372 W CA 1.741 59.003 57.345 -0.139 0.000 1.326 372 W CB -0.054 29.321 29.460 -0.140 0.000 1.153 372 W HN 0.135 nan 8.180 nan 0.000 0.489 373 T N -0.036 114.406 114.554 -0.188 0.000 2.643 373 T HA -0.228 4.122 4.350 -0.001 0.000 0.264 373 T C -0.115 174.267 174.700 -0.531 0.000 1.045 373 T CA 1.516 63.317 62.100 -0.499 0.000 1.155 373 T CB -0.644 67.772 68.868 -0.754 0.000 0.863 373 T HN 0.155 nan 8.240 nan 0.000 0.420 374 H N 0.910 119.983 119.070 0.005 0.000 2.410 374 H HA 0.276 4.831 4.556 -0.001 0.000 0.232 374 H C -1.817 173.594 175.328 0.138 0.000 1.535 374 H CA -2.121 53.961 56.048 0.056 0.000 1.310 374 H CB 0.649 30.482 29.762 0.118 0.000 1.518 374 H HN 0.243 nan 8.280 nan 0.000 0.545 375 P HA -0.166 nan 4.420 nan 0.000 0.214 375 P C 0.820 178.205 177.300 0.142 0.000 1.162 375 P CA 1.041 64.206 63.100 0.109 0.000 0.874 375 P CB 0.550 32.229 31.700 -0.034 0.000 0.784 376 D N -0.167 120.269 120.400 0.060 0.000 2.357 376 D HA -0.164 4.476 4.640 -0.001 0.000 0.216 376 D C 1.771 178.069 176.300 -0.003 0.000 0.973 376 D CA 0.907 54.922 54.000 0.025 0.000 0.912 376 D CB -0.188 40.610 40.800 -0.003 0.000 0.900 376 D HN 0.326 nan 8.370 nan 0.000 0.501 377 K N -0.120 120.287 120.400 0.012 0.000 2.400 377 K HA -0.055 4.265 4.320 -0.001 0.000 0.194 377 K C -0.370 175.920 176.600 -0.516 0.000 1.033 377 K CA 0.161 56.322 56.287 -0.210 0.000 1.021 377 K CB 0.363 32.731 32.500 -0.218 0.000 0.808 377 K HN 0.061 nan 8.250 nan 0.000 0.505 378 Y N 1.511 121.750 120.300 -0.102 0.000 2.805 378 Y HA 0.335 4.884 4.550 -0.001 0.000 0.339 378 Y C -2.384 173.566 175.900 0.083 0.000 1.012 378 Y CA -2.831 55.180 58.100 -0.149 0.000 1.262 378 Y CB 1.098 39.554 38.460 -0.006 0.000 1.100 378 Y HN 0.064 nan 8.280 nan 0.000 0.559 379 P HA 0.025 nan 4.420 nan 0.000 0.273 379 P C -0.329 177.121 177.300 0.250 0.000 1.250 379 P CA -0.398 62.809 63.100 0.178 0.000 0.793 379 P CB 0.788 32.558 31.700 0.117 0.000 1.011 380 V N 0.753 120.744 119.914 0.129 0.000 2.458 380 V HA 0.420 4.540 4.120 -0.001 0.000 0.287 380 V C 1.015 177.116 176.094 0.012 0.000 1.009 380 V CA 1.297 63.640 62.300 0.072 0.000 1.091 380 V CB -1.039 30.812 31.823 0.047 0.000 0.960 380 V HN 0.956 nan 8.190 nan 0.000 0.476 381 G N 3.148 111.880 108.800 -0.114 0.000 2.368 381 G HA2 0.320 4.279 3.960 -0.001 0.000 0.303 381 G HA3 0.320 4.279 3.960 -0.001 0.000 0.303 381 G C -1.152 173.354 174.900 -0.657 0.000 1.590 381 G CA -0.250 44.682 45.100 -0.279 0.000 0.938 381 G HN 1.103 nan 8.290 nan 0.000 0.675 382 V N 0.862 120.432 119.914 -0.572 0.000 2.508 382 V HA 0.737 4.857 4.120 -0.001 0.000 0.281 382 V C 0.154 175.843 176.094 -0.674 0.000 1.041 382 V CA 0.092 62.008 62.300 -0.641 0.000 1.016 382 V CB -0.195 31.160 31.823 -0.780 0.000 0.984 382 V HN 0.860 nan 8.190 nan 0.000 0.478 383 H N 5.203 124.176 119.070 -0.163 0.000 2.797 383 H HA 0.714 5.270 4.556 -0.001 0.000 0.362 383 H C -1.092 174.146 175.328 -0.151 0.000 1.183 383 H CA -0.601 55.380 56.048 -0.112 0.000 1.197 383 H CB 1.458 31.328 29.762 0.180 0.000 1.835 383 H HN 0.627 nan 8.280 nan 0.000 0.567 384 F N 0.108 120.243 119.950 0.308 0.000 2.509 384 F HA 0.349 4.876 4.527 -0.001 0.000 0.334 384 F C -0.392 175.538 175.800 0.218 0.000 1.060 384 F CA -0.996 57.132 58.000 0.215 0.000 0.997 384 F CB 0.796 39.900 39.000 0.174 0.000 1.271 384 F HN 0.184 nan 8.300 nan 0.000 0.488 385 L N 3.951 125.412 121.223 0.397 0.000 2.292 385 L HA 0.467 4.806 4.340 -0.001 0.000 0.284 385 L C -2.053 174.937 176.870 0.200 0.000 1.065 385 L CA -2.158 52.841 54.840 0.265 0.000 0.806 385 L CB 0.214 42.390 42.059 0.195 0.000 1.175 385 L HN 0.299 nan 8.230 nan 0.000 0.431 386 P HA -0.115 nan 4.420 nan 0.000 0.261 386 P C 0.338 177.688 177.300 0.084 0.000 1.165 386 P CA 0.221 63.383 63.100 0.104 0.000 0.759 386 P CB 0.411 32.153 31.700 0.070 0.000 0.772 387 K N 3.903 124.344 120.400 0.069 0.000 2.152 387 K HA -0.211 4.109 4.320 -0.001 0.000 0.206 387 K C 1.740 178.370 176.600 0.049 0.000 1.048 387 K CA 1.261 57.586 56.287 0.064 0.000 0.933 387 K CB -0.051 32.494 32.500 0.076 0.000 0.721 387 K HN 0.111 nan 8.250 nan 0.000 0.447 388 K N 0.797 121.214 120.400 0.027 0.000 2.147 388 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 388 K C 1.986 178.609 176.600 0.038 0.000 1.049 388 K CA 1.169 57.462 56.287 0.010 0.000 0.936 388 K CB -0.166 32.328 32.500 -0.009 0.000 0.722 388 K HN 0.294 nan 8.250 nan 0.000 0.446 389 L N 0.293 121.548 121.223 0.054 0.000 2.068 389 L HA -0.155 4.185 4.340 -0.001 0.000 0.204 389 L C 2.271 179.172 176.870 0.052 0.000 1.076 389 L CA 1.066 55.947 54.840 0.067 0.000 0.753 389 L CB -0.497 41.616 42.059 0.090 0.000 0.910 389 L HN 0.208 nan 8.230 nan 0.000 0.439 390 D N 0.319 120.745 120.400 0.043 0.000 2.149 390 D HA -0.242 4.398 4.640 -0.001 0.000 0.194 390 D C 1.895 178.184 176.300 -0.018 0.000 1.001 390 D CA 1.533 55.533 54.000 0.001 0.000 0.849 390 D CB 0.156 40.949 40.800 -0.012 0.000 0.939 390 D HN 0.418 nan 8.370 nan 0.000 0.449 391 E N 0.005 120.222 120.200 0.029 0.000 2.150 391 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 391 E C 2.063 178.698 176.600 0.058 0.000 0.985 391 E CA 0.639 57.080 56.400 0.069 0.000 0.814 391 E CB -0.005 29.784 29.700 0.147 0.000 0.752 391 E HN 0.230 nan 8.360 nan 0.000 0.466 392 A N 0.880 123.730 122.820 0.050 0.000 1.969 392 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 392 A C 2.432 180.035 177.584 0.032 0.000 1.169 392 A CA 0.875 52.940 52.037 0.047 0.000 0.635 392 A CB -0.383 18.649 19.000 0.054 0.000 0.810 392 A HN 0.084 nan 8.150 nan 0.000 0.445 393 V N -0.145 119.780 119.914 0.017 0.000 2.244 393 V HA -0.217 3.902 4.120 -0.001 0.000 0.244 393 V C 3.072 179.184 176.094 0.030 0.000 1.042 393 V CA 1.911 64.222 62.300 0.019 0.000 1.006 393 V CB -1.400 30.395 31.823 -0.046 0.000 0.641 393 V HN 0.596 nan 8.190 nan 0.000 0.446 394 A N -0.382 122.386 122.820 -0.087 0.000 1.859 394 A HA -0.301 4.019 4.320 -0.001 0.000 0.217 394 A C 2.279 179.878 177.584 0.025 0.000 1.198 394 A CA 2.064 54.030 52.037 -0.118 0.000 0.629 394 A CB -0.747 18.161 19.000 -0.153 0.000 0.830 394 A HN 0.503 nan 8.150 nan 0.000 0.446 395 E N 0.084 120.304 120.200 0.034 0.000 2.284 395 E HA -0.207 4.143 4.350 -0.001 0.000 0.200 395 E C 2.030 178.647 176.600 0.029 0.000 1.008 395 E CA 1.211 57.638 56.400 0.045 0.000 0.829 395 E CB -0.304 29.430 29.700 0.056 0.000 0.744 395 E HN 0.537 nan 8.360 nan 0.000 0.491 396 A N -0.519 122.309 122.820 0.013 0.000 2.067 396 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 396 A C 1.348 178.804 177.584 -0.212 0.000 1.156 396 A CA 1.133 53.108 52.037 -0.104 0.000 0.683 396 A CB -0.394 18.503 19.000 -0.170 0.000 0.808 396 A HN 0.252 nan 8.150 nan 0.000 0.455 397 H N -1.695 117.349 119.070 -0.043 0.000 2.622 397 H HA 0.257 4.812 4.556 -0.001 0.000 0.269 397 H C 1.350 176.766 175.328 0.148 0.000 0.977 397 H CA -0.104 55.958 56.048 0.023 0.000 1.179 397 H CB 0.273 29.915 29.762 -0.199 0.000 1.458 397 H HN 0.270 nan 8.280 nan 0.000 0.531 398 L N 0.309 121.634 121.223 0.170 0.000 2.083 398 L HA -0.038 4.302 4.340 -0.001 0.000 0.209 398 L C 2.507 179.437 176.870 0.101 0.000 1.083 398 L CA 1.853 56.772 54.840 0.132 0.000 0.752 398 L CB -1.084 41.023 42.059 0.079 0.000 0.899 398 L HN 0.438 nan 8.230 nan 0.000 0.433 399 G N -1.033 107.811 108.800 0.073 0.000 2.421 399 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.216 399 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.216 399 G C 1.765 176.698 174.900 0.055 0.000 1.171 399 G CA 0.962 46.090 45.100 0.047 0.000 0.775 399 G HN 0.320 nan 8.290 nan 0.000 0.543 400 K N 0.288 120.745 120.400 0.094 0.000 2.074 400 K HA 0.033 4.353 4.320 -0.001 0.000 0.209 400 K C 2.235 178.850 176.600 0.026 0.000 1.048 400 K CA 0.956 57.295 56.287 0.086 0.000 0.926 400 K CB -0.410 32.213 32.500 0.205 0.000 0.713 400 K HN 0.326 nan 8.250 nan 0.000 0.444 401 L N 0.294 121.545 121.223 0.047 0.000 2.610 401 L HA 0.057 4.397 4.340 -0.001 0.000 0.232 401 L C 0.348 177.215 176.870 -0.005 0.000 1.149 401 L CA 0.427 55.255 54.840 -0.019 0.000 0.872 401 L CB -0.796 41.275 42.059 0.019 0.000 0.992 401 L HN 0.438 nan 8.230 nan 0.000 0.447 402 N N -0.965 117.742 118.700 0.012 0.000 2.714 402 N HA -0.172 4.568 4.740 -0.001 0.000 0.250 402 N C -0.062 175.454 175.510 0.009 0.000 1.117 402 N CA -0.011 53.043 53.050 0.006 0.000 0.719 402 N CB -0.574 37.908 38.487 -0.007 0.000 1.081 402 N HN 0.039 nan 8.380 nan 0.000 0.557 403 V N 0.811 120.738 119.914 0.023 0.000 2.715 403 V HA 0.069 4.189 4.120 -0.001 0.000 0.299 403 V C 0.771 176.875 176.094 0.016 0.000 1.054 403 V CA 0.483 62.796 62.300 0.022 0.000 1.077 403 V CB 1.479 33.326 31.823 0.040 0.000 0.972 403 V HN 0.057 nan 8.190 nan 0.000 0.484 404 K N 4.699 125.104 120.400 0.008 0.000 2.414 404 K HA 0.377 4.697 4.320 -0.001 0.000 0.251 404 K C -0.766 175.833 176.600 -0.003 0.000 1.037 404 K CA -0.740 55.549 56.287 0.003 0.000 0.980 404 K CB 1.475 33.975 32.500 -0.000 0.000 1.280 404 K HN 0.381 nan 8.250 nan 0.000 0.451 405 L N 1.722 122.943 121.223 -0.004 0.000 2.464 405 L HA 0.160 4.500 4.340 -0.001 0.000 0.264 405 L C 0.151 177.005 176.870 -0.027 0.000 1.199 405 L CA 0.741 55.568 54.840 -0.022 0.000 0.818 405 L CB 1.054 43.097 42.059 -0.027 0.000 1.102 405 L HN 0.445 nan 8.230 nan 0.000 0.473 406 T N 3.614 118.140 114.554 -0.047 0.000 2.907 406 T HA 0.307 4.656 4.350 -0.001 0.000 0.284 406 T C -0.404 174.270 174.700 -0.042 0.000 1.004 406 T CA -0.576 61.500 62.100 -0.040 0.000 1.063 406 T CB 0.841 69.683 68.868 -0.044 0.000 0.992 406 T HN 0.405 nan 8.240 nan 0.000 0.483 407 K N 2.832 123.224 120.400 -0.013 0.000 2.307 407 K HA 0.374 4.694 4.320 -0.001 0.000 0.263 407 K C -0.780 175.833 176.600 0.021 0.000 0.973 407 K CA -0.808 55.486 56.287 0.011 0.000 0.846 407 K CB 0.834 33.348 32.500 0.024 0.000 1.100 407 K HN 0.283 nan 8.250 nan 0.000 0.438 408 L N 3.320 124.570 121.223 0.045 0.000 2.485 408 L HA 0.052 4.391 4.340 -0.001 0.000 0.275 408 L C 0.645 177.546 176.870 0.051 0.000 1.207 408 L CA 0.776 55.650 54.840 0.056 0.000 0.855 408 L CB 0.849 42.970 42.059 0.104 0.000 1.114 408 L HN 0.750 nan 8.230 nan 0.000 0.485 409 T N -0.405 114.172 114.554 0.039 0.000 2.881 409 T HA 0.215 4.564 4.350 -0.001 0.000 0.278 409 T C 0.957 175.681 174.700 0.041 0.000 0.982 409 T CA -0.730 61.389 62.100 0.032 0.000 0.989 409 T CB 0.939 69.818 68.868 0.018 0.000 1.058 409 T HN 0.513 nan 8.240 nan 0.000 0.529 410 E N 0.338 120.559 120.200 0.035 0.000 2.118 410 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 410 E C 1.886 178.513 176.600 0.045 0.000 0.992 410 E CA 1.295 57.717 56.400 0.037 0.000 0.804 410 E CB -0.196 29.521 29.700 0.028 0.000 0.741 410 E HN 0.714 nan 8.360 nan 0.000 0.458 411 K N 0.211 120.635 120.400 0.040 0.000 2.025 411 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 411 K C 2.217 178.866 176.600 0.081 0.000 1.049 411 K CA 1.160 57.477 56.287 0.050 0.000 0.933 411 K CB 0.010 32.525 32.500 0.025 0.000 0.714 411 K HN 0.142 nan 8.250 nan 0.000 0.438 412 Q N -0.254 119.585 119.800 0.065 0.000 2.050 412 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 412 Q C 2.088 178.174 176.000 0.143 0.000 0.980 412 Q CA 1.519 57.379 55.803 0.095 0.000 0.840 412 Q CB -0.152 28.617 28.738 0.052 0.000 0.898 412 Q HN 0.376 nan 8.270 nan 0.000 0.424 413 A N 0.797 123.679 122.820 0.104 0.000 1.940 413 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 413 A C 2.038 179.672 177.584 0.083 0.000 1.176 413 A CA 1.302 53.395 52.037 0.095 0.000 0.631 413 A CB -0.358 18.687 19.000 0.075 0.000 0.814 413 A HN 0.274 nan 8.150 nan 0.000 0.446 414 Q N -1.647 118.206 119.800 0.087 0.000 2.016 414 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 414 Q C 2.010 178.063 176.000 0.087 0.000 0.978 414 Q CA 1.800 57.646 55.803 0.071 0.000 0.833 414 Q CB -0.697 28.084 28.738 0.071 0.000 0.895 414 Q HN 0.821 nan 8.270 nan 0.000 0.427 415 Y N 1.513 121.820 120.300 0.011 0.000 2.081 415 Y HA -0.240 4.310 4.550 -0.000 0.000 0.280 415 Y C 2.130 178.036 175.900 0.011 0.000 1.163 415 Y CA 1.683 59.789 58.100 0.010 0.000 1.135 415 Y CB -0.396 38.070 38.460 0.010 0.000 0.970 415 Y HN 0.022 nan 8.280 nan 0.000 0.498 416 L N -0.439 120.850 121.223 0.110 0.000 2.376 416 L HA 0.039 4.378 4.340 -0.001 0.000 0.219 416 L C 1.551 178.404 176.870 -0.028 0.000 1.133 416 L CA 0.763 55.617 54.840 0.023 0.000 0.816 416 L CB -0.979 41.145 42.059 0.108 0.000 0.933 416 L HN 0.548 nan 8.230 nan 0.000 0.449 417 G N 1.607 110.399 108.800 -0.013 0.000 2.298 417 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.287 417 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.287 417 G C -0.036 174.856 174.900 -0.013 0.000 1.075 417 G CA 0.635 45.721 45.100 -0.023 0.000 0.960 417 G HN 0.435 nan 8.290 nan 0.000 0.502 418 M N -2.069 117.535 119.600 0.007 0.000 2.470 418 M HA 0.743 5.223 4.480 -0.001 0.000 0.285 418 M C -3.105 173.193 176.300 -0.004 0.000 1.213 418 M CA -2.464 52.831 55.300 -0.008 0.000 0.901 418 M CB 1.948 34.553 32.600 0.008 0.000 1.718 418 M HN -0.104 nan 8.290 nan 0.000 0.469 419 P HA 0.237 nan 4.420 nan 0.000 0.268 419 P C 0.704 177.996 177.300 -0.014 0.000 1.204 419 P CA -0.160 62.910 63.100 -0.050 0.000 0.768 419 P CB 0.527 32.167 31.700 -0.101 0.000 0.842 420 I N 1.329 121.929 120.570 0.049 0.000 2.290 420 I HA -0.342 3.828 4.170 -0.001 0.000 0.253 420 I C 1.148 177.398 176.117 0.221 0.000 1.112 420 I CA 1.754 63.133 61.300 0.132 0.000 1.377 420 I CB -0.296 37.759 38.000 0.092 0.000 1.060 420 I HN 0.432 nan 8.210 nan 0.000 0.428 421 N N -0.195 118.535 118.700 0.051 0.000 2.382 421 N HA 0.098 4.838 4.740 -0.001 0.000 0.200 421 N C 0.878 176.123 175.510 -0.443 0.000 1.122 421 N CA 0.425 53.477 53.050 0.003 0.000 0.870 421 N CB -0.082 38.431 38.487 0.043 0.000 1.176 421 N HN 0.192 nan 8.380 nan 0.000 0.474 422 G N 2.206 110.786 108.800 -0.366 0.000 2.670 422 G HA2 0.053 4.013 3.960 -0.001 0.000 0.233 422 G HA3 0.053 4.013 3.960 -0.001 0.000 0.233 422 G C -2.394 172.059 174.900 -0.746 0.000 1.251 422 G CA -0.396 44.464 45.100 -0.400 0.000 0.849 422 G HN 0.000 nan 8.290 nan 0.000 0.588 423 P HA -0.055 nan 4.420 nan 0.000 0.259 423 P C 0.023 177.055 177.300 -0.447 0.000 1.163 423 P CA 0.567 63.424 63.100 -0.405 0.000 0.760 423 P CB 0.017 31.623 31.700 -0.156 0.000 0.762 424 F N 2.014 121.954 119.950 -0.018 0.000 2.765 424 F HA 0.161 4.688 4.527 -0.001 0.000 0.302 424 F C 1.244 176.931 175.800 -0.188 0.000 1.111 424 F CA 0.535 58.492 58.000 -0.071 0.000 1.359 424 F CB -0.008 38.965 39.000 -0.046 0.000 1.097 424 F HN 0.024 nan 8.300 nan 0.000 0.577 425 K N 1.130 121.491 120.400 -0.065 0.000 2.464 425 K HA 0.382 4.702 4.320 -0.001 0.000 0.253 425 K C -2.797 173.677 176.600 -0.209 0.000 0.933 425 K CA -1.972 54.117 56.287 -0.330 0.000 0.801 425 K CB 1.918 34.021 32.500 -0.662 0.000 1.271 425 K HN -0.246 nan 8.250 nan 0.000 0.430 426 P HA 0.076 nan 4.420 nan 0.000 0.271 426 P C 0.087 177.267 177.300 -0.200 0.000 1.233 426 P CA -0.115 62.843 63.100 -0.237 0.000 0.789 426 P CB 0.791 32.253 31.700 -0.397 0.000 0.951 427 D N 0.047 120.405 120.400 -0.069 0.000 2.104 427 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 427 D C 1.773 178.080 176.300 0.012 0.000 0.994 427 D CA 1.573 55.580 54.000 0.013 0.000 0.830 427 D CB -0.757 40.084 40.800 0.068 0.000 0.959 427 D HN 0.644 nan 8.370 nan 0.000 0.452 428 H N -0.791 118.320 119.070 0.069 0.000 2.543 428 H HA -0.151 4.404 4.556 -0.001 0.000 0.286 428 H C 0.386 175.752 175.328 0.064 0.000 1.037 428 H CA 0.116 56.195 56.048 0.052 0.000 1.250 428 H CB -1.033 28.752 29.762 0.038 0.000 1.373 428 H HN 0.149 nan 8.280 nan 0.000 0.580 429 Y N 3.111 123.177 120.300 -0.391 0.000 2.805 429 Y HA -0.045 4.505 4.550 -0.001 0.000 0.331 429 Y C 1.050 176.879 175.900 -0.119 0.000 1.241 429 Y CA 0.178 58.090 58.100 -0.314 0.000 1.546 429 Y CB 0.402 38.562 38.460 -0.500 0.000 1.248 429 Y HN 0.074 nan 8.280 nan 0.000 0.559 430 R N 4.962 125.151 120.500 -0.518 0.000 2.426 430 R HA 0.052 4.391 4.340 -0.001 0.000 0.263 430 R C -0.456 175.669 176.300 -0.292 0.000 0.961 430 R CA -0.291 55.641 56.100 -0.280 0.000 1.086 430 R CB -0.330 29.855 30.300 -0.192 0.000 1.186 430 R HN 0.779 nan 8.270 nan 0.000 0.537 431 Y N 0.000 119.892 120.300 -0.680 0.000 2.660 431 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 431 Y CA 0.000 57.931 58.100 -0.282 0.000 1.940 431 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 431 Y HN 0.000 nan 8.280 nan 0.000 0.758