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 2ik4_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPXXXXXXX XXVGDNEPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASLKADA PIDKSIDKWF FI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.579 174.700 -0.202 0.000 1.109 1 T CA 0.000 61.986 62.100 -0.190 0.000 1.349 1 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 2 Y N 2.555 122.884 120.300 0.048 0.000 2.320 2 Y HA 0.654 5.197 4.550 -0.012 0.000 0.334 2 Y C 1.338 177.287 175.900 0.082 0.000 1.055 2 Y CA -0.523 57.612 58.100 0.059 0.000 1.143 2 Y CB 1.451 39.943 38.460 0.054 0.000 1.193 2 Y HN 0.826 nan 8.280 nan 0.000 0.477 3 T N -2.052 112.655 114.554 0.254 0.000 2.693 3 T HA 0.803 5.146 4.350 -0.012 0.000 0.278 3 T C -0.289 174.521 174.700 0.184 0.000 0.994 3 T CA -0.909 61.304 62.100 0.189 0.000 1.033 3 T CB 1.587 70.522 68.868 0.111 0.000 1.342 3 T HN 0.507 nan 8.240 nan 0.000 0.538 4 T N -1.249 113.394 114.554 0.149 0.000 2.907 4 T HA 0.692 5.035 4.350 -0.012 0.000 0.292 4 T C -0.747 174.015 174.700 0.103 0.000 1.043 4 T CA -1.008 61.174 62.100 0.137 0.000 1.003 4 T CB 1.878 70.841 68.868 0.158 0.000 1.084 4 T HN 0.910 nan 8.240 nan 0.000 0.483 5 R N 1.719 122.288 120.500 0.116 0.000 2.409 5 R HA 0.370 4.703 4.340 -0.012 0.000 0.313 5 R C -0.710 175.658 176.300 0.112 0.000 0.953 5 R CA -0.544 55.616 56.100 0.100 0.000 0.849 5 R CB 1.314 31.664 30.300 0.084 0.000 1.171 5 R HN 0.836 nan 8.270 nan 0.000 0.458 6 Q N 5.404 125.249 119.800 0.075 0.000 2.274 6 Q HA 0.275 4.607 4.340 -0.012 0.000 0.256 6 Q C -0.730 175.309 176.000 0.065 0.000 0.927 6 Q CA -0.723 55.108 55.803 0.047 0.000 0.939 6 Q CB 0.968 29.763 28.738 0.095 0.000 1.201 6 Q HN 0.485 nan 8.270 nan 0.000 0.426 7 I N 3.532 124.131 120.570 0.048 0.000 2.392 7 I HA 0.538 4.701 4.170 -0.012 0.000 0.295 7 I C 0.930 177.102 176.117 0.092 0.000 0.985 7 I CA 0.466 61.812 61.300 0.076 0.000 1.221 7 I CB 0.350 38.420 38.000 0.117 0.000 1.366 7 I HN 0.907 nan 8.210 nan 0.000 0.467 8 G N 4.519 113.386 108.800 0.112 0.000 2.796 8 G HA2 0.107 4.060 3.960 -0.012 0.000 0.226 8 G HA3 0.107 4.060 3.960 -0.012 0.000 0.226 8 G C -0.335 174.679 174.900 0.190 0.000 1.381 8 G CA -0.309 44.877 45.100 0.143 0.000 0.867 8 G HN 1.071 nan 8.290 nan 0.000 0.552 9 A N 0.001 122.917 122.820 0.161 0.000 2.331 9 A HA 0.677 4.989 4.320 -0.012 0.000 0.283 9 A C 0.754 178.391 177.584 0.088 0.000 1.142 9 A CA 0.582 52.694 52.037 0.125 0.000 0.812 9 A CB 0.708 19.750 19.000 0.069 0.000 1.074 9 A HN 1.048 nan 8.150 nan 0.000 0.497 10 K N 1.446 121.816 120.400 -0.051 0.000 2.469 10 K HA -0.036 4.277 4.320 -0.012 0.000 0.274 10 K C 0.011 176.438 176.600 -0.287 0.000 0.983 10 K CA 1.102 57.086 56.287 -0.506 0.000 0.974 10 K CB -0.172 32.088 32.500 -0.400 0.000 0.913 10 K HN 0.859 nan 8.250 nan 0.000 0.493 11 N N 0.229 118.714 118.700 -0.359 0.000 2.776 11 N HA -0.217 4.515 4.740 -0.012 0.000 0.249 11 N C -1.081 174.434 175.510 0.008 0.000 1.111 11 N CA 0.948 53.952 53.050 -0.077 0.000 0.711 11 N CB -1.322 37.198 38.487 0.055 0.000 1.065 11 N HN 0.797 nan 8.380 nan 0.000 0.556 12 T N -3.633 110.918 114.554 -0.004 0.000 2.907 12 T HA 0.603 4.945 4.350 -0.012 0.000 0.290 12 T C 0.941 175.686 174.700 0.075 0.000 1.066 12 T CA -1.074 61.059 62.100 0.055 0.000 1.012 12 T CB 1.603 70.513 68.868 0.070 0.000 1.184 12 T HN 0.030 nan 8.240 nan 0.000 0.522 13 L N 0.041 121.305 121.223 0.068 0.000 2.265 13 L HA 0.017 4.350 4.340 -0.012 0.000 0.215 13 L C 2.212 179.130 176.870 0.081 0.000 1.117 13 L CA 1.245 56.122 54.840 0.063 0.000 0.782 13 L CB -0.464 41.624 42.059 0.048 0.000 0.914 13 L HN 0.718 nan 8.230 nan 0.000 0.441 14 E N -1.400 118.860 120.200 0.099 0.000 2.478 14 E HA -0.071 4.271 4.350 -0.012 0.000 0.194 14 E C 0.021 176.701 176.600 0.134 0.000 1.045 14 E CA -0.087 56.373 56.400 0.099 0.000 0.868 14 E CB 0.003 29.756 29.700 0.089 0.000 0.885 14 E HN 0.288 nan 8.360 nan 0.000 0.505 15 Y N 2.289 122.599 120.300 0.017 0.000 2.526 15 Y HA 0.111 4.655 4.550 -0.011 0.000 0.330 15 Y C -0.308 175.589 175.900 -0.005 0.000 1.156 15 Y CA -0.008 58.101 58.100 0.015 0.000 1.419 15 Y CB 0.324 38.788 38.460 0.008 0.000 1.250 15 Y HN -0.268 nan 8.280 nan 0.000 0.540 16 K N 4.966 125.091 120.400 -0.458 0.000 2.523 16 K HA 0.622 4.935 4.320 -0.012 0.000 0.257 16 K C -1.873 174.365 176.600 -0.604 0.000 0.932 16 K CA -1.116 54.863 56.287 -0.514 0.000 0.812 16 K CB 2.563 34.906 32.500 -0.262 0.000 1.326 16 K HN 0.367 nan 8.250 nan 0.000 0.433 17 V N 2.992 122.554 119.914 -0.586 0.000 2.444 17 V HA 0.364 4.477 4.120 -0.012 0.000 0.294 17 V C -1.324 174.584 176.094 -0.310 0.000 1.022 17 V CA -0.826 61.272 62.300 -0.337 0.000 0.850 17 V CB 0.748 32.416 31.823 -0.259 0.000 0.992 17 V HN 0.588 nan 8.190 nan 0.000 0.426 18 Y N 4.044 124.295 120.300 -0.082 0.000 2.387 18 Y HA 0.586 5.127 4.550 -0.016 0.000 0.330 18 Y C 0.481 176.375 175.900 -0.010 0.000 1.133 18 Y CA -0.782 57.294 58.100 -0.039 0.000 1.152 18 Y CB 1.326 39.773 38.460 -0.021 0.000 1.215 18 Y HN 0.436 nan 8.280 nan 0.000 0.466 19 I N 2.806 123.460 120.570 0.141 0.000 2.395 19 I HA 0.171 4.334 4.170 -0.012 0.000 0.289 19 I C -0.264 175.953 176.117 0.167 0.000 1.023 19 I CA -0.212 61.154 61.300 0.111 0.000 1.350 19 I CB 0.756 38.756 38.000 0.000 0.000 1.409 19 I HN 0.580 nan 8.210 nan 0.000 0.507 20 E N 5.846 126.156 120.200 0.184 0.000 2.191 20 E HA 0.349 4.691 4.350 -0.012 0.000 0.274 20 E C -0.730 176.022 176.600 0.255 0.000 0.948 20 E CA -0.943 55.560 56.400 0.173 0.000 0.802 20 E CB 2.185 31.955 29.700 0.116 0.000 1.137 20 E HN 0.345 nan 8.360 nan 0.000 0.397 21 K N 2.680 123.197 120.400 0.195 0.000 2.265 21 K HA 0.078 4.391 4.320 -0.012 0.000 0.267 21 K C -0.993 175.620 176.600 0.021 0.000 0.994 21 K CA -0.412 55.931 56.287 0.093 0.000 0.860 21 K CB 0.607 33.163 32.500 0.093 0.000 1.099 21 K HN 0.441 nan 8.250 nan 0.000 0.448 22 D N 3.734 124.121 120.400 -0.020 0.000 2.686 22 D HA -0.211 4.422 4.640 -0.012 0.000 0.235 22 D C 0.693 176.998 176.300 0.008 0.000 1.160 22 D CA 1.700 55.691 54.000 -0.014 0.000 0.645 22 D CB -1.159 39.624 40.800 -0.027 0.000 1.039 22 D HN 1.092 nan 8.370 nan 0.000 0.423 23 G N -0.790 108.025 108.800 0.024 0.000 2.199 23 G HA2 -0.355 3.598 3.960 -0.012 0.000 0.254 23 G HA3 -0.355 3.598 3.960 -0.012 0.000 0.254 23 G C 0.256 175.167 174.900 0.019 0.000 0.982 23 G CA 0.607 45.720 45.100 0.022 0.000 0.632 23 G HN 0.490 nan 8.290 nan 0.000 0.529 24 K N 1.247 121.664 120.400 0.028 0.000 2.274 24 K HA 0.499 4.811 4.320 -0.012 0.000 0.262 24 K C -2.737 173.886 176.600 0.039 0.000 0.961 24 K CA -2.187 54.111 56.287 0.018 0.000 0.833 24 K CB 2.206 34.715 32.500 0.015 0.000 1.102 24 K HN -0.038 nan 8.250 nan 0.000 0.436 25 P HA -0.074 nan 4.420 nan 0.000 0.265 25 P C -0.715 176.631 177.300 0.076 0.000 1.193 25 P CA -0.290 62.832 63.100 0.036 0.000 0.765 25 P CB 0.638 32.282 31.700 -0.094 0.000 0.823 26 V N 0.040 120.033 119.914 0.133 0.000 3.141 26 V HA 0.639 4.751 4.120 -0.012 0.000 0.312 26 V C -0.121 176.066 176.094 0.156 0.000 1.157 26 V CA -1.096 61.289 62.300 0.141 0.000 1.041 26 V CB 1.858 33.781 31.823 0.167 0.000 1.071 26 V HN 0.414 nan 8.190 nan 0.000 0.441 27 S N 1.090 116.885 115.700 0.158 0.000 2.510 27 S HA 0.488 4.950 4.470 -0.012 0.000 0.279 27 S C 1.271 175.916 174.600 0.076 0.000 1.284 27 S CA 0.124 58.410 58.200 0.143 0.000 1.059 27 S CB 0.675 63.998 63.200 0.205 0.000 0.901 27 S HN 1.735 nan 8.310 nan 0.000 0.491 28 A N 5.341 128.176 122.820 0.025 0.000 2.119 28 A HA 0.108 4.420 4.320 -0.012 0.000 0.217 28 A C 1.607 179.169 177.584 -0.038 0.000 1.153 28 A CA 0.643 52.654 52.037 -0.043 0.000 0.692 28 A CB -0.536 18.413 19.000 -0.086 0.000 0.799 28 A HN 0.954 nan 8.150 nan 0.000 0.458 29 F N -1.267 118.522 119.950 -0.267 0.000 2.179 29 F HA -0.062 4.457 4.527 -0.013 0.000 0.292 29 F C 2.447 178.034 175.800 -0.355 0.000 1.089 29 F CA 0.986 58.748 58.000 -0.397 0.000 1.295 29 F CB 0.262 38.873 39.000 -0.648 0.000 1.041 29 F HN 0.320 nan 8.300 nan 0.000 0.487 30 H N -1.609 117.611 119.070 0.249 0.000 2.729 30 H HA 0.117 4.663 4.556 -0.017 0.000 0.263 30 H C 0.737 176.191 175.328 0.210 0.000 0.961 30 H CA 0.449 56.660 56.048 0.271 0.000 1.217 30 H CB -0.043 29.892 29.762 0.288 0.000 1.447 30 H HN 0.277 nan 8.280 nan 0.000 0.496 31 D N 0.464 121.003 120.400 0.232 0.000 2.389 31 D HA 0.070 4.702 4.640 -0.012 0.000 0.206 31 D C 0.508 176.890 176.300 0.138 0.000 1.055 31 D CA 0.175 54.300 54.000 0.207 0.000 0.856 31 D CB 1.161 42.084 40.800 0.205 0.000 0.957 31 D HN 0.145 nan 8.370 nan 0.000 0.509 32 I N 3.078 123.667 120.570 0.032 0.000 2.312 32 I HA 0.230 4.392 4.170 -0.012 0.000 0.291 32 I C -2.302 173.788 176.117 -0.045 0.000 1.031 32 I CA -2.618 58.660 61.300 -0.037 0.000 1.293 32 I CB 0.520 38.398 38.000 -0.204 0.000 1.403 32 I HN -0.381 nan 8.210 nan 0.000 0.484 33 P HA 0.014 nan 4.420 nan 0.000 0.268 33 P C 0.880 178.101 177.300 -0.133 0.000 1.205 33 P CA -0.302 62.788 63.100 -0.016 0.000 0.771 33 P CB 0.874 32.613 31.700 0.065 0.000 0.858 34 L N 4.013 125.069 121.223 -0.278 0.000 2.046 34 L HA -0.068 4.264 4.340 -0.012 0.000 0.208 34 L C 0.219 176.781 176.870 -0.512 0.000 1.077 34 L CA 1.753 56.294 54.840 -0.498 0.000 0.747 34 L CB -1.008 40.505 42.059 -0.910 0.000 0.896 34 L HN 0.252 nan 8.230 nan 0.000 0.432 35 Y N -0.919 119.247 120.300 -0.224 0.000 2.326 35 Y HA 0.493 5.036 4.550 -0.012 0.000 0.337 35 Y C 1.174 176.981 175.900 -0.154 0.000 1.023 35 Y CA -0.201 57.742 58.100 -0.261 0.000 1.143 35 Y CB 1.118 39.409 38.460 -0.282 0.000 1.183 35 Y HN 0.053 nan 8.280 nan 0.000 0.485 36 A N 1.589 124.402 122.820 -0.011 0.000 1.970 36 A HA -0.037 4.276 4.320 -0.012 0.000 0.216 36 A C 0.277 177.853 177.584 -0.014 0.000 1.170 36 A CA 1.521 53.561 52.037 0.005 0.000 0.645 36 A CB 0.041 19.041 19.000 0.000 0.000 0.816 36 A HN 0.650 nan 8.150 nan 0.000 0.447 37 D N -1.544 118.825 120.400 -0.051 0.000 2.319 37 D HA 0.192 4.825 4.640 -0.012 0.000 0.237 37 D C 0.383 176.582 176.300 -0.169 0.000 1.353 37 D CA -0.409 53.537 54.000 -0.090 0.000 0.992 37 D CB 0.764 41.513 40.800 -0.084 0.000 1.368 37 D HN 0.094 nan 8.370 nan 0.000 0.564 38 K N 0.883 121.131 120.400 -0.253 0.000 2.097 38 K HA -0.143 4.170 4.320 -0.012 0.000 0.206 38 K C 1.500 177.847 176.600 -0.421 0.000 1.049 38 K CA 1.285 57.220 56.287 -0.587 0.000 0.933 38 K CB 0.419 32.473 32.500 -0.743 0.000 0.717 38 K HN 0.208 nan 8.250 nan 0.000 0.442 39 E N 0.391 120.435 120.200 -0.259 0.000 2.110 39 E HA -0.089 4.254 4.350 -0.012 0.000 0.193 39 E C 1.156 177.660 176.600 -0.159 0.000 0.988 39 E CA 1.141 57.429 56.400 -0.187 0.000 0.804 39 E CB -0.199 29.424 29.700 -0.129 0.000 0.745 39 E HN 0.435 nan 8.360 nan 0.000 0.458 40 N N 0.409 119.014 118.700 -0.157 0.000 2.230 40 N HA 0.071 4.803 4.740 -0.012 0.000 0.202 40 N C -0.206 175.208 175.510 -0.159 0.000 1.119 40 N CA 0.040 53.015 53.050 -0.125 0.000 0.851 40 N CB 0.389 38.821 38.487 -0.093 0.000 0.990 40 N HN 0.215 nan 8.380 nan 0.000 0.497 41 N N 0.966 119.517 118.700 -0.248 0.000 2.727 41 N HA -0.167 4.566 4.740 -0.012 0.000 0.249 41 N C -0.865 174.308 175.510 -0.561 0.000 1.048 41 N CA 0.664 53.469 53.050 -0.408 0.000 0.714 41 N CB -0.979 37.386 38.487 -0.204 0.000 0.959 41 N HN 0.240 nan 8.380 nan 0.000 0.544 42 I N 1.018 121.347 120.570 -0.401 0.000 2.325 42 I HA 0.316 4.479 4.170 -0.012 0.000 0.291 42 I C 0.791 176.674 176.117 -0.389 0.000 1.019 42 I CA -0.330 60.802 61.300 -0.281 0.000 1.302 42 I CB -0.215 37.715 38.000 -0.118 0.000 1.401 42 I HN -0.094 nan 8.210 nan 0.000 0.485 43 F N 4.407 124.269 119.950 -0.147 0.000 2.432 43 F HA 0.402 4.922 4.527 -0.013 0.000 0.329 43 F C 0.941 176.640 175.800 -0.168 0.000 1.076 43 F CA -0.730 57.066 58.000 -0.341 0.000 1.018 43 F CB 0.843 39.404 39.000 -0.732 0.000 1.201 43 F HN 0.348 nan 8.300 nan 0.000 0.489 44 N N 2.872 121.577 118.700 0.009 0.000 2.444 44 N HA 0.223 4.955 4.740 -0.012 0.000 0.271 44 N C -0.753 174.830 175.510 0.121 0.000 1.069 44 N CA -0.135 52.933 53.050 0.030 0.000 0.965 44 N CB 1.380 39.847 38.487 -0.033 0.000 1.092 44 N HN 0.630 nan 8.380 nan 0.000 0.476 45 M N 2.646 122.309 119.600 0.105 0.000 2.268 45 M HA 0.284 4.756 4.480 -0.012 0.000 0.344 45 M C -1.166 175.069 176.300 -0.109 0.000 1.106 45 M CA -0.780 54.545 55.300 0.041 0.000 1.010 45 M CB 1.054 33.624 32.600 -0.049 0.000 1.649 45 M HN 0.035 nan 8.290 nan 0.000 0.443 46 V N 6.037 125.856 119.914 -0.157 0.000 2.408 46 V HA 0.216 4.329 4.120 -0.012 0.000 0.267 46 V C -0.090 175.867 176.094 -0.229 0.000 1.047 46 V CA -0.580 61.599 62.300 -0.202 0.000 0.937 46 V CB 1.034 32.738 31.823 -0.197 0.000 0.999 46 V HN 0.661 nan 8.190 nan 0.000 0.472 47 V N 5.488 125.262 119.914 -0.233 0.000 2.498 47 V HA 0.231 4.344 4.120 -0.012 0.000 0.279 47 V C 0.832 176.818 176.094 -0.179 0.000 1.048 47 V CA 0.025 62.188 62.300 -0.229 0.000 0.967 47 V CB 1.285 32.952 31.823 -0.259 0.000 0.988 47 V HN 0.988 nan 8.190 nan 0.000 0.473 48 E N 3.683 123.794 120.200 -0.149 0.000 2.228 48 E HA 0.349 4.691 4.350 -0.012 0.000 0.197 48 E C -0.146 176.400 176.600 -0.090 0.000 0.909 48 E CA 0.315 56.656 56.400 -0.098 0.000 0.911 48 E CB 0.669 30.328 29.700 -0.067 0.000 0.887 48 E HN 0.569 nan 8.360 nan 0.000 0.481 49 I N 2.616 123.109 120.570 -0.128 0.000 2.439 49 I HA 0.284 4.446 4.170 -0.012 0.000 0.285 49 I C -2.600 173.418 176.117 -0.166 0.000 1.021 49 I CA -2.679 58.498 61.300 -0.206 0.000 1.091 49 I CB 1.951 39.637 38.000 -0.523 0.000 1.242 49 I HN -0.218 nan 8.210 nan 0.000 0.439 50 P HA 0.074 nan 4.420 nan 0.000 0.268 50 P C -0.349 176.878 177.300 -0.121 0.000 1.205 50 P CA -0.362 62.686 63.100 -0.086 0.000 0.771 50 P CB 0.508 32.200 31.700 -0.014 0.000 0.858 51 R N 3.073 123.452 120.500 -0.202 0.000 2.583 51 R HA -0.100 4.232 4.340 -0.012 0.000 0.274 51 R C -0.011 176.160 176.300 -0.214 0.000 0.998 51 R CA 0.458 56.331 56.100 -0.377 0.000 1.081 51 R CB -0.242 29.615 30.300 -0.738 0.000 0.940 51 R HN 0.541 nan 8.270 nan 0.000 0.413 52 W N 0.627 121.855 121.300 -0.121 0.000 2.829 52 W HA -0.251 4.402 4.660 -0.012 0.000 0.293 52 W C 0.062 176.363 176.519 -0.364 0.000 1.133 52 W CA 1.018 58.188 57.345 -0.293 0.000 0.572 52 W CB -2.843 26.488 29.460 -0.215 0.000 2.175 52 W HN 0.716 nan 8.180 nan 0.000 1.311 53 T N -2.684 111.886 114.554 0.026 0.000 2.937 53 T HA 0.612 4.954 4.350 -0.012 0.000 0.283 53 T C 1.002 175.811 174.700 0.182 0.000 1.012 53 T CA -0.124 62.009 62.100 0.055 0.000 0.997 53 T CB 2.268 71.168 68.868 0.053 0.000 1.136 53 T HN -0.001 nan 8.240 nan 0.000 0.551 54 N N -0.354 118.490 118.700 0.239 0.000 2.445 54 N HA 0.198 4.931 4.740 -0.012 0.000 0.204 54 N C 0.649 176.401 175.510 0.403 0.000 1.098 54 N CA -0.023 53.251 53.050 0.375 0.000 0.859 54 N CB 0.410 39.112 38.487 0.359 0.000 1.249 54 N HN 0.857 nan 8.380 nan 0.000 0.462 55 A N 1.916 124.918 122.820 0.304 0.000 2.524 55 A HA 0.022 4.335 4.320 -0.012 0.000 0.250 55 A C 0.521 178.074 177.584 -0.051 0.000 1.078 55 A CA 0.249 52.276 52.037 -0.017 0.000 0.761 55 A CB -0.019 18.933 19.000 -0.080 0.000 1.012 55 A HN 0.112 nan 8.150 nan 0.000 0.500 56 K N 3.978 124.320 120.400 -0.096 0.000 2.142 56 K HA 0.331 4.644 4.320 -0.012 0.000 0.250 56 K C -0.856 175.708 176.600 -0.060 0.000 1.148 56 K CA -0.040 56.235 56.287 -0.020 0.000 1.040 56 K CB -0.398 32.135 32.500 0.054 0.000 1.569 56 K HN 0.700 nan 8.250 nan 0.000 0.361 57 L N 4.325 125.506 121.223 -0.070 0.000 2.326 57 L HA 0.317 4.650 4.340 -0.012 0.000 0.278 57 L C 0.052 176.905 176.870 -0.028 0.000 1.092 57 L CA -0.280 54.545 54.840 -0.025 0.000 0.810 57 L CB 0.943 43.012 42.059 0.016 0.000 1.153 57 L HN 0.568 nan 8.230 nan 0.000 0.439 58 E N 3.247 123.431 120.200 -0.027 0.000 2.366 58 E HA 0.442 4.785 4.350 -0.012 0.000 0.278 58 E C -1.007 175.546 176.600 -0.079 0.000 0.923 58 E CA -0.987 55.391 56.400 -0.037 0.000 0.761 58 E CB 2.304 32.000 29.700 -0.007 0.000 1.231 58 E HN 0.361 nan 8.360 nan 0.000 0.443 59 I N 1.877 122.378 120.570 -0.115 0.000 2.821 59 I HA -0.059 4.104 4.170 -0.012 0.000 0.294 59 I C 0.019 176.067 176.117 -0.115 0.000 1.210 59 I CA 0.936 62.147 61.300 -0.148 0.000 1.430 59 I CB 0.107 37.976 38.000 -0.218 0.000 1.356 59 I HN 0.451 nan 8.210 nan 0.000 0.563 60 T N 6.901 121.402 114.554 -0.087 0.000 2.738 60 T HA 0.141 4.484 4.350 -0.012 0.000 0.298 60 T C 1.183 175.899 174.700 0.027 0.000 0.962 60 T CA -0.807 61.273 62.100 -0.034 0.000 0.972 60 T CB 0.828 69.671 68.868 -0.043 0.000 0.928 60 T HN 0.635 nan 8.240 nan 0.000 0.474 61 K N 2.086 122.528 120.400 0.070 0.000 2.365 61 K HA -0.038 4.274 4.320 -0.012 0.000 0.199 61 K C 0.846 177.546 176.600 0.167 0.000 1.045 61 K CA 1.149 57.559 56.287 0.205 0.000 0.962 61 K CB 0.172 32.840 32.500 0.280 0.000 0.759 61 K HN 0.367 nan 8.250 nan 0.000 0.469 62 E N 1.072 121.333 120.200 0.100 0.000 2.442 62 E HA 0.077 4.420 4.350 -0.012 0.000 0.195 62 E C -0.355 176.285 176.600 0.066 0.000 1.030 62 E CA 0.323 56.770 56.400 0.078 0.000 0.869 62 E CB 0.402 30.137 29.700 0.059 0.000 0.857 62 E HN 0.376 nan 8.360 nan 0.000 0.505 63 E N 0.361 120.599 120.200 0.062 0.000 2.202 63 E HA 0.269 4.611 4.350 -0.012 0.000 0.272 63 E C -0.644 176.008 176.600 0.086 0.000 0.951 63 E CA -0.519 55.916 56.400 0.059 0.000 0.813 63 E CB 1.528 31.246 29.700 0.030 0.000 1.151 63 E HN -0.104 nan 8.360 nan 0.000 0.398 64 T N 3.043 117.657 114.554 0.100 0.000 2.867 64 T HA 0.057 4.400 4.350 -0.012 0.000 0.297 64 T C 1.081 175.889 174.700 0.179 0.000 0.989 64 T CA 0.213 62.385 62.100 0.120 0.000 1.159 64 T CB -0.062 68.862 68.868 0.093 0.000 0.928 64 T HN 0.536 nan 8.240 nan 0.000 0.538 65 L N 1.818 123.145 121.223 0.173 0.000 4.884 65 L HA -0.288 4.044 4.340 -0.012 0.000 0.430 65 L C 0.457 177.406 176.870 0.131 0.000 1.087 65 L CA 0.172 55.130 54.840 0.198 0.000 1.033 65 L CB -1.766 40.455 42.059 0.271 0.000 2.030 65 L HN 0.903 nan 8.230 nan 0.000 0.762 66 N N -1.757 116.992 118.700 0.081 0.000 2.688 66 N HA -0.117 4.616 4.740 -0.012 0.000 0.258 66 N C -1.910 173.523 175.510 -0.127 0.000 1.016 66 N CA 0.965 54.022 53.050 0.012 0.000 0.747 66 N CB -0.967 37.568 38.487 0.079 0.000 0.895 66 N HN 0.431 nan 8.380 nan 0.000 0.543 67 P HA 0.147 nan 4.420 nan 0.000 0.272 67 P C 0.674 177.764 177.300 -0.350 0.000 1.230 67 P CA -0.128 62.624 63.100 -0.579 0.000 0.788 67 P CB 0.854 31.850 31.700 -1.173 0.000 0.949 68 I N 2.650 123.023 120.570 -0.329 0.000 2.416 68 I HA 0.244 4.406 4.170 -0.012 0.000 0.288 68 I C 0.906 176.888 176.117 -0.226 0.000 1.051 68 I CA -0.164 61.007 61.300 -0.216 0.000 1.375 68 I CB 0.026 37.927 38.000 -0.165 0.000 1.407 68 I HN 0.305 nan 8.210 nan 0.000 0.516 69 I N 2.701 123.199 120.570 -0.120 0.000 3.074 69 I HA 0.474 4.637 4.170 -0.012 0.000 0.310 69 I C -0.828 175.301 176.117 0.020 0.000 1.153 69 I CA -1.056 60.214 61.300 -0.051 0.000 0.993 69 I CB 1.942 39.904 38.000 -0.063 0.000 1.237 69 I HN 0.491 nan 8.210 nan 0.000 0.443 70 Q N 2.289 122.129 119.800 0.068 0.000 2.304 70 Q HA 0.128 4.461 4.340 -0.012 0.000 0.260 70 Q C -0.667 175.310 176.000 -0.039 0.000 0.965 70 Q CA -0.269 55.527 55.803 -0.011 0.000 0.898 70 Q CB 0.905 29.600 28.738 -0.071 0.000 1.196 70 Q HN 0.658 nan 8.270 nan 0.000 0.402 71 D N 1.658 122.026 120.400 -0.053 0.000 2.382 71 D HA 0.094 4.727 4.640 -0.012 0.000 0.240 71 D C -0.813 175.455 176.300 -0.054 0.000 1.146 71 D CA 0.407 54.385 54.000 -0.036 0.000 0.897 71 D CB 0.826 41.615 40.800 -0.018 0.000 1.197 71 D HN 0.585 nan 8.370 nan 0.000 0.432 72 T N -0.499 114.038 114.554 -0.027 0.000 2.906 72 T HA 0.623 4.965 4.350 -0.012 0.000 0.295 72 T C -0.680 174.015 174.700 -0.008 0.000 1.075 72 T CA -1.129 60.959 62.100 -0.020 0.000 1.005 72 T CB 1.842 70.706 68.868 -0.007 0.000 1.136 72 T HN 0.231 nan 8.240 nan 0.000 0.498 73 K N 1.110 121.509 120.400 -0.002 0.000 2.559 73 K HA 0.445 4.757 4.320 -0.012 0.000 0.249 73 K C -0.607 175.998 176.600 0.008 0.000 0.958 73 K CA -0.530 55.758 56.287 0.001 0.000 0.901 73 K CB 0.361 32.859 32.500 -0.003 0.000 1.124 73 K HN 0.729 nan 8.250 nan 0.000 0.437 74 K N 3.359 123.764 120.400 0.008 0.000 3.278 74 K HA -0.265 4.048 4.320 -0.012 0.000 0.270 74 K C 0.556 177.165 176.600 0.016 0.000 0.955 74 K CA 0.838 57.131 56.287 0.011 0.000 0.723 74 K CB -1.721 30.785 32.500 0.010 0.000 1.382 74 K HN 1.138 nan 8.250 nan 0.000 0.461 75 G N -0.557 108.252 108.800 0.016 0.000 2.225 75 G HA2 -0.328 3.625 3.960 -0.012 0.000 0.254 75 G HA3 -0.328 3.625 3.960 -0.012 0.000 0.254 75 G C -0.079 174.836 174.900 0.025 0.000 0.988 75 G CA 0.588 45.700 45.100 0.020 0.000 0.625 75 G HN 0.298 nan 8.290 nan 0.000 0.527 76 K N 0.436 120.852 120.400 0.027 0.000 2.182 76 K HA 0.593 4.906 4.320 -0.012 0.000 0.262 76 K C 0.568 177.184 176.600 0.026 0.000 0.957 76 K CA -0.821 55.491 56.287 0.041 0.000 0.842 76 K CB 1.839 34.370 32.500 0.053 0.000 1.099 76 K HN 0.189 nan 8.250 nan 0.000 0.438 77 L N 3.455 124.696 121.223 0.030 0.000 2.490 77 L HA 0.063 4.396 4.340 -0.012 0.000 0.274 77 L C 0.678 177.482 176.870 -0.109 0.000 1.201 77 L CA 0.349 55.146 54.840 -0.073 0.000 0.869 77 L CB 0.000 41.999 42.059 -0.100 0.000 1.123 77 L HN 0.343 nan 8.230 nan 0.000 0.484 78 R N 3.417 123.784 120.500 -0.222 0.000 2.312 78 R HA 0.543 4.876 4.340 -0.012 0.000 0.311 78 R C -1.304 174.817 176.300 -0.299 0.000 1.004 78 R CA -0.425 55.596 56.100 -0.132 0.000 0.902 78 R CB 1.100 31.362 30.300 -0.063 0.000 1.073 78 R HN 0.304 nan 8.270 nan 0.000 0.457 79 F N 1.180 121.161 119.950 0.051 0.000 2.529 79 F HA 0.271 4.793 4.527 -0.009 0.000 0.320 79 F C 0.176 176.020 175.800 0.074 0.000 1.118 79 F CA -1.116 56.932 58.000 0.080 0.000 0.915 79 F CB 1.674 40.716 39.000 0.071 0.000 1.161 79 F HN 0.079 nan 8.300 nan 0.000 0.445 80 V N 4.449 124.541 119.914 0.298 0.000 2.637 80 V HA 0.244 4.357 4.120 -0.012 0.000 0.296 80 V C 0.453 176.637 176.094 0.151 0.000 1.046 80 V CA -0.627 61.773 62.300 0.167 0.000 1.066 80 V CB 0.319 32.234 31.823 0.152 0.000 0.968 80 V HN 0.562 nan 8.190 nan 0.000 0.483 81 R N 2.877 123.387 120.500 0.016 0.000 2.543 81 R HA 0.330 4.663 4.340 -0.012 0.000 0.268 81 R C -0.187 176.199 176.300 0.144 0.000 1.067 81 R CA -0.762 55.367 56.100 0.047 0.000 1.142 81 R CB 0.172 30.327 30.300 -0.243 0.000 1.110 81 R HN 0.609 nan 8.270 nan 0.000 0.549 82 N N 0.560 119.447 118.700 0.312 0.000 2.430 82 N HA 0.085 4.818 4.740 -0.012 0.000 0.265 82 N C -0.692 175.147 175.510 0.547 0.000 1.100 82 N CA 0.095 53.391 53.050 0.410 0.000 0.961 82 N CB 0.640 39.289 38.487 0.271 0.000 1.075 82 N HN 0.348 nan 8.380 nan 0.000 0.478 83 C N 3.798 123.361 119.300 0.439 0.000 2.258 83 C HA 0.269 4.721 4.460 -0.012 0.000 0.321 83 C C 0.580 175.701 174.990 0.219 0.000 1.168 83 C CA -1.203 57.980 59.018 0.275 0.000 1.531 83 C CB -1.507 26.287 27.740 0.090 0.000 2.095 83 C HN 0.655 nan 8.230 nan 0.000 0.449 84 F N 7.039 126.756 119.950 -0.388 0.000 2.623 84 F HA 0.176 4.695 4.527 -0.012 0.000 0.383 84 F C -0.949 174.539 175.800 -0.519 0.000 1.077 84 F CA -0.925 56.507 58.000 -0.948 0.000 1.268 84 F CB 0.876 38.699 39.000 -1.963 0.000 1.053 84 F HN 0.474 nan 8.300 nan 0.000 0.571 85 P HA 0.056 nan 4.420 nan 0.000 0.258 85 P C -0.977 176.065 177.300 -0.430 0.000 1.416 85 P CA 0.248 62.405 63.100 -1.571 0.000 0.927 85 P CB -0.274 30.568 31.700 -1.429 0.000 1.444 86 H N -0.412 118.777 119.070 0.198 0.000 2.505 86 H HA 0.305 4.854 4.556 -0.012 0.000 0.351 86 H C 0.100 175.739 175.328 0.519 0.000 1.151 86 H CA -0.264 56.002 56.048 0.363 0.000 1.339 86 H CB 0.754 30.751 29.762 0.391 0.000 1.483 86 H HN 0.095 nan 8.280 nan 0.000 0.558 87 H N 1.764 121.061 119.070 0.378 0.000 2.685 87 H HA 0.332 4.881 4.556 -0.012 0.000 0.307 87 H C 0.697 176.231 175.328 0.344 0.000 1.017 87 H CA -0.181 55.981 56.048 0.190 0.000 1.237 87 H CB 0.045 29.759 29.762 -0.081 0.000 1.409 87 H HN 1.017 nan 8.280 nan 0.000 0.488 88 G N 3.274 112.275 108.800 0.335 0.000 2.582 88 G HA2 -0.375 3.578 3.960 -0.012 0.000 0.288 88 G HA3 -0.375 3.578 3.960 -0.012 0.000 0.288 88 G C -0.750 174.338 174.900 0.314 0.000 1.247 88 G CA 0.230 45.492 45.100 0.271 0.000 0.972 88 G HN 0.639 nan 8.290 nan 0.000 0.557 89 Y N 0.887 121.211 120.300 0.039 0.000 2.425 89 Y HA 0.405 4.948 4.550 -0.013 0.000 0.331 89 Y C 1.890 177.469 175.900 -0.535 0.000 1.157 89 Y CA 0.598 58.458 58.100 -0.400 0.000 1.372 89 Y CB 0.768 39.017 38.460 -0.352 0.000 1.253 89 Y HN 0.609 nan 8.280 nan 0.000 0.536 90 I N -1.015 119.031 120.570 -0.874 0.000 3.956 90 I HA 0.299 4.462 4.170 -0.012 0.000 0.333 90 I C -0.507 175.042 176.117 -0.947 0.000 1.302 90 I CA -0.068 60.757 61.300 -0.792 0.000 1.122 90 I CB -0.121 37.414 38.000 -0.776 0.000 1.013 90 I HN 0.480 nan 8.210 nan 0.000 0.405 91 H N 0.047 118.874 119.070 -0.405 0.000 2.834 91 H HA 0.450 4.999 4.556 -0.012 0.000 0.369 91 H C -0.789 174.395 175.328 -0.240 0.000 1.174 91 H CA -0.914 54.962 56.048 -0.287 0.000 1.165 91 H CB 0.612 30.272 29.762 -0.170 0.000 1.820 91 H HN 0.016 nan 8.280 nan 0.000 0.558 92 N N 0.974 119.610 118.700 -0.108 0.000 2.438 92 N HA 0.028 4.761 4.740 -0.012 0.000 0.267 92 N C -1.362 174.105 175.510 -0.072 0.000 1.222 92 N CA 0.054 53.033 53.050 -0.118 0.000 0.930 92 N CB 0.498 38.895 38.487 -0.150 0.000 1.083 92 N HN 0.396 nan 8.380 nan 0.000 0.476 93 Y N 2.012 122.185 120.300 -0.210 0.000 2.364 93 Y HA 0.660 5.202 4.550 -0.014 0.000 0.340 93 Y C 0.415 176.173 175.900 -0.237 0.000 0.975 93 Y CA -0.264 57.714 58.100 -0.204 0.000 1.089 93 Y CB 1.094 39.427 38.460 -0.212 0.000 1.192 93 Y HN 0.552 nan 8.280 nan 0.000 0.454 94 G N 2.214 110.611 108.800 -0.672 0.000 2.604 94 G HA2 0.721 4.674 3.960 -0.012 0.000 0.242 94 G HA3 0.721 4.674 3.960 -0.012 0.000 0.242 94 G C -1.906 172.628 174.900 -0.610 0.000 1.208 94 G CA -0.296 44.512 45.100 -0.486 0.000 0.912 94 G HN 1.057 nan 8.290 nan 0.000 0.502 95 A N -1.386 121.145 122.820 -0.480 0.000 2.609 95 A HA 0.728 5.041 4.320 -0.012 0.000 0.291 95 A C -2.005 175.348 177.584 -0.385 0.000 1.096 95 A CA -0.591 51.168 52.037 -0.464 0.000 0.684 95 A CB 1.150 19.956 19.000 -0.323 0.000 1.282 95 A HN 0.735 nan 8.150 nan 0.000 0.412 96 F N 1.931 121.707 119.950 -0.289 0.000 2.411 96 F HA 0.488 5.006 4.527 -0.014 0.000 0.350 96 F C -1.745 173.902 175.800 -0.255 0.000 1.114 96 F CA -2.420 55.407 58.000 -0.289 0.000 1.135 96 F CB 1.083 39.872 39.000 -0.351 0.000 1.120 96 F HN 0.269 nan 8.300 nan 0.000 0.495 97 P HA 0.029 nan 4.420 nan 0.000 0.272 97 P C -0.751 176.391 177.300 -0.265 0.000 1.240 97 P CA -0.003 63.014 63.100 -0.138 0.000 0.791 97 P CB 0.662 32.270 31.700 -0.154 0.000 0.978 98 Q N -2.612 116.892 119.800 -0.493 0.000 2.494 98 Q HA -0.146 4.186 4.340 -0.012 0.000 0.272 98 Q C -0.127 175.628 176.000 -0.409 0.000 1.145 98 Q CA 1.097 56.085 55.803 -1.358 0.000 0.943 98 Q CB -2.546 25.435 28.738 -1.262 0.000 1.338 98 Q HN 0.810 nan 8.270 nan 0.000 0.492 99 T N -3.355 111.212 114.554 0.022 0.000 2.906 99 T HA 0.714 5.057 4.350 -0.012 0.000 0.295 99 T C -1.424 173.643 174.700 0.612 0.000 1.061 99 T CA -0.739 61.558 62.100 0.329 0.000 1.000 99 T CB 2.388 71.359 68.868 0.173 0.000 1.103 99 T HN 0.341 nan 8.240 nan 0.000 0.486 100 W N 1.634 123.153 121.300 0.366 0.000 3.544 100 W HA 0.405 5.073 4.660 0.013 0.000 0.326 100 W C -1.564 175.104 176.519 0.250 0.000 1.137 100 W CA -0.811 56.760 57.345 0.376 0.000 1.252 100 W CB 1.280 31.053 29.460 0.522 0.000 1.302 100 W HN 0.864 nan 8.180 nan 0.000 0.467 101 E N 4.022 124.087 120.200 -0.226 0.000 1.932 101 E HA -0.007 4.336 4.350 -0.012 0.000 0.275 101 E C -0.346 175.750 176.600 -0.841 0.000 1.159 101 E CA -0.145 56.062 56.400 -0.320 0.000 0.905 101 E CB 0.646 30.286 29.700 -0.100 0.000 1.059 101 E HN 0.205 nan 8.360 nan 0.000 0.400 102 D N 5.235 125.092 120.400 -0.905 0.000 2.412 102 D HA 0.036 4.669 4.640 -0.012 0.000 0.257 102 D C -1.929 174.048 176.300 -0.540 0.000 1.217 102 D CA -1.435 51.870 54.000 -1.157 0.000 0.897 102 D CB 0.698 41.146 40.800 -0.587 0.000 1.132 102 D HN 0.170 nan 8.370 nan 0.000 0.493 114 G N 3.579 112.339 108.800 -0.067 0.000 2.368 114 G HA2 0.237 4.190 3.960 -0.012 0.000 0.233 114 G HA3 0.237 4.190 3.960 -0.012 0.000 0.233 114 G C 0.440 175.286 174.900 -0.090 0.000 1.267 114 G CA 0.610 45.654 45.100 -0.094 0.000 0.873 114 G HN 1.309 nan 8.290 nan 0.000 0.539 115 D N -0.006 120.356 120.400 -0.062 0.000 2.319 115 D HA -0.026 4.607 4.640 -0.012 0.000 0.230 115 D C 1.089 177.400 176.300 0.019 0.000 1.094 115 D CA -0.399 53.587 54.000 -0.024 0.000 0.856 115 D CB -0.100 40.693 40.800 -0.012 0.000 0.915 115 D HN 0.413 nan 8.370 nan 0.000 0.517 116 N N -0.201 118.488 118.700 -0.018 0.000 2.800 116 N HA -0.181 4.552 4.740 -0.012 0.000 0.250 116 N C -1.122 174.611 175.510 0.372 0.000 1.078 116 N CA 0.996 54.146 53.050 0.166 0.000 0.804 116 N CB -0.603 38.022 38.487 0.231 0.000 1.135 116 N HN 0.450 nan 8.380 nan 0.000 0.565 117 E N -0.889 119.442 120.200 0.218 0.000 2.392 117 E HA 0.500 4.842 4.350 -0.012 0.000 0.269 117 E C -2.585 174.108 176.600 0.155 0.000 0.924 117 E CA -1.779 54.734 56.400 0.189 0.000 0.784 117 E CB 1.114 30.851 29.700 0.061 0.000 1.292 117 E HN -0.009 nan 8.360 nan 0.000 0.447 118 P HA 0.056 nan 4.420 nan 0.000 0.267 118 P C 0.171 177.446 177.300 -0.041 0.000 1.200 118 P CA 0.115 63.187 63.100 -0.047 0.000 0.772 118 P CB 0.479 31.996 31.700 -0.305 0.000 0.855 119 I N 2.453 123.017 120.570 -0.009 0.000 2.692 119 I HA -0.003 4.160 4.170 -0.012 0.000 0.284 119 I C 0.218 176.205 176.117 -0.216 0.000 1.159 119 I CA 0.188 61.460 61.300 -0.046 0.000 1.423 119 I CB 0.328 38.324 38.000 -0.008 0.000 1.380 119 I HN 0.253 nan 8.210 nan 0.000 0.580 120 D N 6.572 126.839 120.400 -0.223 0.000 2.264 120 D HA 0.361 4.994 4.640 -0.012 0.000 0.249 120 D C -0.723 175.238 176.300 -0.565 0.000 1.070 120 D CA -0.042 53.714 54.000 -0.406 0.000 0.912 120 D CB 2.013 42.651 40.800 -0.270 0.000 1.193 120 D HN 0.153 nan 8.370 nan 0.000 0.427 121 V N 2.268 121.714 119.914 -0.780 0.000 2.577 121 V HA 0.283 4.396 4.120 -0.012 0.000 0.303 121 V C -0.164 175.526 176.094 -0.672 0.000 1.042 121 V CA -0.803 61.032 62.300 -0.775 0.000 0.872 121 V CB 1.770 32.979 31.823 -1.024 0.000 0.998 121 V HN 0.307 nan 8.190 nan 0.000 0.423 122 L N 4.108 125.026 121.223 -0.507 0.000 2.262 122 L HA 0.593 4.926 4.340 -0.012 0.000 0.288 122 L C 0.154 176.824 176.870 -0.334 0.000 1.035 122 L CA -0.195 54.382 54.840 -0.438 0.000 0.820 122 L CB 1.132 42.793 42.059 -0.663 0.000 1.204 122 L HN 0.568 nan 8.230 nan 0.000 0.424 123 E N 4.800 124.855 120.200 -0.242 0.000 2.134 123 E HA 0.217 4.559 4.350 -0.012 0.000 0.278 123 E C 0.241 176.752 176.600 -0.148 0.000 0.959 123 E CA -0.412 55.873 56.400 -0.192 0.000 0.783 123 E CB 1.951 31.544 29.700 -0.179 0.000 1.095 123 E HN 0.722 nan 8.360 nan 0.000 0.399 124 I N 1.406 121.868 120.570 -0.181 0.000 3.976 124 I HA 0.423 4.586 4.170 -0.012 0.000 0.337 124 I C 0.817 176.849 176.117 -0.142 0.000 1.359 124 I CA -0.609 60.554 61.300 -0.228 0.000 1.098 124 I CB 0.506 38.209 38.000 -0.495 0.000 1.027 124 I HN 0.296 nan 8.210 nan 0.000 0.394 125 G N 1.979 110.744 108.800 -0.058 0.000 2.634 125 G HA2 0.113 4.066 3.960 -0.012 0.000 0.255 125 G HA3 0.113 4.066 3.960 -0.012 0.000 0.255 125 G C 0.788 175.723 174.900 0.058 0.000 1.205 125 G CA 0.243 45.376 45.100 0.056 0.000 0.884 125 G HN 0.610 nan 8.290 nan 0.000 0.549 126 E N -0.888 119.367 120.200 0.092 0.000 2.072 126 E HA -0.076 4.267 4.350 -0.012 0.000 0.191 126 E C 0.671 177.284 176.600 0.022 0.000 0.985 126 E CA 1.022 57.463 56.400 0.069 0.000 0.801 126 E CB -0.334 29.413 29.700 0.078 0.000 0.750 126 E HN 0.258 nan 8.360 nan 0.000 0.452 127 T N 2.014 116.578 114.554 0.017 0.000 2.851 127 T HA 0.286 4.628 4.350 -0.012 0.000 0.298 127 T C 0.337 175.023 174.700 -0.022 0.000 0.977 127 T CA -0.421 61.689 62.100 0.018 0.000 1.126 127 T CB 0.743 69.630 68.868 0.032 0.000 0.916 127 T HN 0.096 nan 8.240 nan 0.000 0.529 128 I N 2.913 123.477 120.570 -0.009 0.000 2.556 128 I HA 0.304 4.467 4.170 -0.012 0.000 0.284 128 I C 0.986 177.108 176.117 0.008 0.000 1.114 128 I CA -0.368 60.912 61.300 -0.033 0.000 1.418 128 I CB 0.438 38.450 38.000 0.018 0.000 1.394 128 I HN 0.662 nan 8.210 nan 0.000 0.552 129 A N 6.791 129.589 122.820 -0.036 0.000 2.239 129 A HA 0.666 4.978 4.320 -0.012 0.000 0.303 129 A C -0.847 176.756 177.584 0.032 0.000 1.114 129 A CA -0.266 51.741 52.037 -0.050 0.000 0.871 129 A CB 0.625 19.532 19.000 -0.154 0.000 1.201 129 A HN 0.684 nan 8.150 nan 0.000 0.506 130 Y N -2.349 117.941 120.300 -0.016 0.000 2.485 130 Y HA 0.655 5.197 4.550 -0.012 0.000 0.345 130 Y C 0.020 175.916 175.900 -0.006 0.000 0.998 130 Y CA -0.986 57.114 58.100 -0.000 0.000 1.059 130 Y CB 0.420 38.891 38.460 0.018 0.000 1.234 130 Y HN 0.443 nan 8.280 nan 0.000 0.461 131 T N 3.060 117.707 114.554 0.154 0.000 2.867 131 T HA 0.372 4.715 4.350 -0.012 0.000 0.297 131 T C 1.118 175.871 174.700 0.088 0.000 0.989 131 T CA 1.629 63.774 62.100 0.075 0.000 1.159 131 T CB -0.038 68.916 68.868 0.143 0.000 0.928 131 T HN 1.487 nan 8.240 nan 0.000 0.538 132 G N 2.874 111.647 108.800 -0.044 0.000 2.175 132 G HA2 -0.241 3.711 3.960 -0.012 0.000 0.244 132 G HA3 -0.241 3.711 3.960 -0.012 0.000 0.244 132 G C 0.105 174.943 174.900 -0.104 0.000 0.982 132 G CA 0.152 45.229 45.100 -0.040 0.000 0.641 132 G HN 0.814 nan 8.290 nan 0.000 0.527 133 Q N 0.491 120.064 119.800 -0.379 0.000 2.311 133 Q HA 0.446 4.779 4.340 -0.012 0.000 0.272 133 Q C -0.025 175.782 176.000 -0.323 0.000 1.012 133 Q CA -0.135 55.280 55.803 -0.646 0.000 0.891 133 Q CB 0.820 28.778 28.738 -1.300 0.000 1.201 133 Q HN 0.264 nan 8.270 nan 0.000 0.391 134 V N 5.951 125.746 119.914 -0.199 0.000 2.318 134 V HA 0.267 4.380 4.120 -0.012 0.000 0.271 134 V C -0.224 175.823 176.094 -0.079 0.000 1.030 134 V CA -0.377 61.824 62.300 -0.165 0.000 0.844 134 V CB 0.660 32.338 31.823 -0.243 0.000 1.015 134 V HN 0.765 nan 8.190 nan 0.000 0.460 135 K N 3.740 124.087 120.400 -0.088 0.000 2.295 135 K HA 0.844 5.157 4.320 -0.012 0.000 0.239 135 K C -1.063 175.539 176.600 0.003 0.000 0.991 135 K CA -1.148 55.116 56.287 -0.038 0.000 0.845 135 K CB 1.809 34.267 32.500 -0.070 0.000 1.197 135 K HN 0.294 nan 8.250 nan 0.000 0.441 136 Q N 0.936 120.750 119.800 0.024 0.000 2.271 136 Q HA 0.425 4.758 4.340 -0.012 0.000 0.258 136 Q C -0.787 175.245 176.000 0.054 0.000 0.936 136 Q CA -0.757 55.072 55.803 0.044 0.000 0.909 136 Q CB 1.999 30.757 28.738 0.033 0.000 1.253 136 Q HN 0.573 nan 8.270 nan 0.000 0.440 137 V N -0.995 118.982 119.914 0.106 0.000 3.040 137 V HA 0.781 4.894 4.120 -0.012 0.000 0.312 137 V C -1.114 175.088 176.094 0.180 0.000 1.115 137 V CA -1.211 61.164 62.300 0.124 0.000 0.998 137 V CB 2.184 34.090 31.823 0.139 0.000 1.042 137 V HN 0.760 nan 8.190 nan 0.000 0.433 138 K N 2.613 123.098 120.400 0.141 0.000 2.164 138 K HA 0.886 5.199 4.320 -0.012 0.000 0.258 138 K C -0.321 176.388 176.600 0.182 0.000 0.951 138 K CA -0.255 56.133 56.287 0.168 0.000 0.844 138 K CB 2.184 34.732 32.500 0.081 0.000 1.099 138 K HN 1.269 nan 8.250 nan 0.000 0.435 139 A N 3.747 126.716 122.820 0.248 0.000 2.331 139 A HA 0.367 4.680 4.320 -0.012 0.000 0.283 139 A C 0.514 178.148 177.584 0.084 0.000 1.142 139 A CA -0.820 51.307 52.037 0.151 0.000 0.812 139 A CB 0.092 19.190 19.000 0.163 0.000 1.074 139 A HN 0.880 nan 8.150 nan 0.000 0.497 140 L N 1.870 123.110 121.223 0.028 0.000 2.609 140 L HA 0.439 4.772 4.340 -0.012 0.000 0.230 140 L C 1.142 178.017 176.870 0.007 0.000 1.064 140 L CA 0.668 55.519 54.840 0.017 0.000 0.873 140 L CB 0.229 42.284 42.059 -0.008 0.000 1.139 140 L HN 0.891 nan 8.230 nan 0.000 0.490 141 G N -0.148 108.647 108.800 -0.008 0.000 2.321 141 G HA2 0.458 4.411 3.960 -0.012 0.000 0.296 141 G HA3 0.458 4.411 3.960 -0.012 0.000 0.296 141 G C -2.176 172.714 174.900 -0.016 0.000 1.287 141 G CA -0.358 44.736 45.100 -0.010 0.000 0.846 141 G HN -0.134 nan 8.290 nan 0.000 0.508 142 I N -0.480 120.092 120.570 0.004 0.000 2.787 142 I HA 0.626 4.789 4.170 -0.012 0.000 0.294 142 I C -1.073 175.131 176.117 0.145 0.000 1.365 142 I CA -0.986 60.355 61.300 0.069 0.000 1.029 142 I CB 2.029 40.084 38.000 0.092 0.000 1.313 142 I HN 0.629 nan 8.210 nan 0.000 0.431 143 M N 5.781 125.506 119.600 0.209 0.000 2.598 143 M HA 0.682 5.154 4.480 -0.012 0.000 0.317 143 M C -0.604 175.922 176.300 0.377 0.000 1.179 143 M CA -0.740 54.724 55.300 0.274 0.000 0.936 143 M CB 2.152 34.865 32.600 0.189 0.000 1.713 143 M HN 0.610 nan 8.290 nan 0.000 0.460 144 A N 2.821 125.831 122.820 0.316 0.000 2.328 144 A HA 0.629 4.942 4.320 -0.012 0.000 0.318 144 A C -1.204 176.276 177.584 -0.174 0.000 1.347 144 A CA -0.549 51.389 52.037 -0.165 0.000 0.842 144 A CB 0.279 18.980 19.000 -0.498 0.000 1.148 144 A HN 0.735 nan 8.150 nan 0.000 0.499 145 L N 3.171 124.182 121.223 -0.353 0.000 2.326 145 L HA 0.578 4.911 4.340 -0.012 0.000 0.278 145 L C -0.662 175.926 176.870 -0.470 0.000 1.092 145 L CA -0.115 54.326 54.840 -0.665 0.000 0.810 145 L CB 0.902 42.533 42.059 -0.713 0.000 1.153 145 L HN 0.578 nan 8.230 nan 0.000 0.439 146 L N 4.913 125.884 121.223 -0.421 0.000 2.265 146 L HA 0.445 4.778 4.340 -0.012 0.000 0.289 146 L C -0.660 176.074 176.870 -0.227 0.000 1.033 146 L CA -0.321 54.344 54.840 -0.292 0.000 0.814 146 L CB 1.090 43.003 42.059 -0.243 0.000 1.203 146 L HN 0.548 nan 8.230 nan 0.000 0.423 147 D N 5.544 125.841 120.400 -0.171 0.000 2.440 147 D HA 0.073 4.705 4.640 -0.012 0.000 0.252 147 D C 0.164 176.408 176.300 -0.092 0.000 1.180 147 D CA -0.133 53.799 54.000 -0.113 0.000 0.894 147 D CB 0.936 41.700 40.800 -0.060 0.000 1.111 147 D HN 0.586 nan 8.370 nan 0.000 0.544 148 E N 2.898 123.044 120.200 -0.090 0.000 2.358 148 E HA -0.205 4.137 4.350 -0.012 0.000 0.246 148 E C 0.567 177.126 176.600 -0.069 0.000 1.127 148 E CA 0.975 57.331 56.400 -0.073 0.000 0.726 148 E CB -1.455 28.209 29.700 -0.060 0.000 1.272 148 E HN 1.009 nan 8.360 nan 0.000 0.390 149 G N 0.304 109.054 108.800 -0.082 0.000 2.153 149 G HA2 -0.309 3.643 3.960 -0.012 0.000 0.252 149 G HA3 -0.309 3.643 3.960 -0.012 0.000 0.252 149 G C -0.118 174.730 174.900 -0.087 0.000 0.994 149 G CA 0.848 45.900 45.100 -0.080 0.000 0.698 149 G HN 0.427 nan 8.290 nan 0.000 0.521 150 E N 0.132 120.270 120.200 -0.104 0.000 2.222 150 E HA 0.472 4.815 4.350 -0.012 0.000 0.267 150 E C -0.544 175.951 176.600 -0.174 0.000 0.884 150 E CA -0.806 55.527 56.400 -0.112 0.000 0.764 150 E CB 1.421 31.074 29.700 -0.077 0.000 1.169 150 E HN 0.061 nan 8.360 nan 0.000 0.413 151 T N 2.079 116.507 114.554 -0.210 0.000 2.751 151 T HA 0.039 4.382 4.350 -0.012 0.000 0.290 151 T C -0.423 174.080 174.700 -0.328 0.000 0.919 151 T CA 0.147 62.033 62.100 -0.357 0.000 1.136 151 T CB -0.065 68.559 68.868 -0.407 0.000 0.875 151 T HN 0.307 nan 8.240 nan 0.000 0.532 152 D N 3.674 123.865 120.400 -0.347 0.000 2.460 152 D HA 0.218 4.851 4.640 -0.012 0.000 0.268 152 D C -0.611 175.571 176.300 -0.198 0.000 1.153 152 D CA -0.809 53.072 54.000 -0.199 0.000 0.929 152 D CB 0.209 40.922 40.800 -0.146 0.000 1.015 152 D HN 0.456 nan 8.370 nan 0.000 0.502 153 W N 3.141 124.397 121.300 -0.073 0.000 2.193 153 W HA 0.207 4.858 4.660 -0.016 0.000 0.338 153 W C 0.845 177.278 176.519 -0.142 0.000 1.310 153 W CA -0.373 56.933 57.345 -0.065 0.000 1.243 153 W CB 0.751 30.197 29.460 -0.023 0.000 1.165 153 W HN -0.064 nan 8.180 nan 0.000 0.566 154 K N 3.397 123.861 120.400 0.106 0.000 2.559 154 K HA 0.331 4.644 4.320 -0.012 0.000 0.249 154 K C -0.981 175.566 176.600 -0.089 0.000 0.958 154 K CA -0.892 55.329 56.287 -0.109 0.000 0.901 154 K CB 1.200 33.529 32.500 -0.284 0.000 1.124 154 K HN 0.200 nan 8.250 nan 0.000 0.437 155 V N 4.698 124.502 119.914 -0.183 0.000 2.555 155 V HA 0.222 4.334 4.120 -0.012 0.000 0.286 155 V C 0.714 176.661 176.094 -0.244 0.000 1.044 155 V CA -0.406 61.777 62.300 -0.195 0.000 1.026 155 V CB 0.469 32.128 31.823 -0.274 0.000 0.981 155 V HN 0.532 nan 8.190 nan 0.000 0.480 156 I N 4.767 125.235 120.570 -0.171 0.000 2.315 156 I HA 0.660 4.823 4.170 -0.012 0.000 0.291 156 I C 0.399 176.428 176.117 -0.147 0.000 1.006 156 I CA 0.264 61.450 61.300 -0.189 0.000 1.265 156 I CB 1.217 39.129 38.000 -0.146 0.000 1.387 156 I HN 0.746 nan 8.210 nan 0.000 0.475 157 A N 7.006 129.725 122.820 -0.169 0.000 2.566 157 A HA 0.892 5.205 4.320 -0.012 0.000 0.292 157 A C -1.382 176.138 177.584 -0.106 0.000 1.112 157 A CA -0.558 51.423 52.037 -0.094 0.000 0.707 157 A CB 1.839 20.794 19.000 -0.075 0.000 1.302 157 A HN 0.668 nan 8.150 nan 0.000 0.409 158 I N 0.238 120.781 120.570 -0.046 0.000 2.686 158 I HA 0.333 4.496 4.170 -0.012 0.000 0.295 158 I C -1.000 175.114 176.117 -0.005 0.000 1.114 158 I CA -0.548 60.726 61.300 -0.044 0.000 1.038 158 I CB 1.844 39.827 38.000 -0.030 0.000 1.238 158 I HN 0.741 nan 8.210 nan 0.000 0.420 159 D N 6.530 126.923 120.400 -0.012 0.000 2.487 159 D HA 0.016 4.649 4.640 -0.012 0.000 0.243 159 D C 1.416 177.724 176.300 0.013 0.000 1.154 159 D CA 0.250 54.250 54.000 0.000 0.000 0.876 159 D CB 0.906 41.701 40.800 -0.008 0.000 1.161 159 D HN 0.558 nan 8.370 nan 0.000 0.478 160 I N 1.442 122.023 120.570 0.018 0.000 2.700 160 I HA -0.175 3.987 4.170 -0.012 0.000 0.261 160 I C 0.967 177.091 176.117 0.011 0.000 1.219 160 I CA 0.669 61.978 61.300 0.015 0.000 1.463 160 I CB -0.181 37.827 38.000 0.013 0.000 1.092 160 I HN 0.108 nan 8.210 nan 0.000 0.452 161 N N 1.202 119.910 118.700 0.014 0.000 2.461 161 N HA -0.020 4.713 4.740 -0.012 0.000 0.188 161 N C 0.284 175.803 175.510 0.015 0.000 1.134 161 N CA 0.375 53.434 53.050 0.014 0.000 0.878 161 N CB -0.360 38.139 38.487 0.020 0.000 0.972 161 N HN 0.539 nan 8.380 nan 0.000 0.456 162 D N 1.502 121.912 120.400 0.016 0.000 2.455 162 D HA 0.007 4.640 4.640 -0.012 0.000 0.241 162 D C -1.430 174.874 176.300 0.008 0.000 1.138 162 D CA -1.483 52.530 54.000 0.022 0.000 0.877 162 D CB 1.844 42.668 40.800 0.041 0.000 1.187 162 D HN -0.027 nan 8.370 nan 0.000 0.451 163 P HA -0.133 nan 4.420 nan 0.000 0.217 163 P C 1.322 178.594 177.300 -0.046 0.000 1.148 163 P CA 0.984 64.075 63.100 -0.015 0.000 0.834 163 P CB 0.206 31.899 31.700 -0.011 0.000 0.783 164 L N -2.181 119.007 121.223 -0.058 0.000 2.558 164 L HA 0.114 4.446 4.340 -0.012 0.000 0.225 164 L C 2.252 179.056 176.870 -0.110 0.000 1.128 164 L CA 0.295 55.052 54.840 -0.138 0.000 0.868 164 L CB -0.639 41.313 42.059 -0.178 0.000 1.006 164 L HN -0.062 nan 8.230 nan 0.000 0.454 165 A N 1.307 124.103 122.820 -0.039 0.000 1.908 165 A HA -0.138 4.175 4.320 -0.012 0.000 0.218 165 A C -0.154 177.411 177.584 -0.032 0.000 1.181 165 A CA 1.547 53.574 52.037 -0.018 0.000 0.627 165 A CB -1.636 17.364 19.000 0.000 0.000 0.818 165 A HN 0.262 nan 8.150 nan 0.000 0.445 166 P HA -0.159 nan 4.420 nan 0.000 0.217 166 P C 0.976 178.251 177.300 -0.042 0.000 1.148 166 P CA 1.371 64.451 63.100 -0.033 0.000 0.828 166 P CB -0.037 31.644 31.700 -0.031 0.000 0.783 167 K N -1.339 119.001 120.400 -0.101 0.000 2.459 167 K HA 0.101 4.414 4.320 -0.012 0.000 0.193 167 K C 0.311 176.870 176.600 -0.068 0.000 1.030 167 K CA 0.324 56.535 56.287 -0.126 0.000 1.026 167 K CB -0.005 32.272 32.500 -0.371 0.000 0.809 167 K HN 0.233 nan 8.250 nan 0.000 0.504 168 L N 1.027 122.225 121.223 -0.040 0.000 2.298 168 L HA 0.214 4.547 4.340 -0.012 0.000 0.284 168 L C 0.585 177.482 176.870 0.046 0.000 1.013 168 L CA -0.343 54.523 54.840 0.044 0.000 0.824 168 L CB 1.385 43.484 42.059 0.067 0.000 1.221 168 L HN -0.059 nan 8.230 nan 0.000 0.418 169 N N 0.208 118.945 118.700 0.062 0.000 2.325 169 N HA 0.092 4.824 4.740 -0.012 0.000 0.220 169 N C -0.419 175.122 175.510 0.051 0.000 1.176 169 N CA 0.172 53.252 53.050 0.049 0.000 0.861 169 N CB 0.854 39.366 38.487 0.041 0.000 1.230 169 N HN 0.573 nan 8.380 nan 0.000 0.479 170 D N -1.209 119.226 120.400 0.060 0.000 2.610 170 D HA 0.160 4.793 4.640 -0.012 0.000 0.271 170 D C 0.500 176.831 176.300 0.052 0.000 1.174 170 D CA -0.619 53.410 54.000 0.049 0.000 0.949 170 D CB 1.401 42.226 40.800 0.042 0.000 1.430 170 D HN -0.070 nan 8.370 nan 0.000 0.467 171 I N 1.422 122.012 120.570 0.032 0.000 2.361 171 I HA -0.179 3.984 4.170 -0.012 0.000 0.251 171 I C 1.557 177.700 176.117 0.042 0.000 1.133 171 I CA 1.766 63.080 61.300 0.023 0.000 1.413 171 I CB -0.114 37.884 38.000 -0.003 0.000 1.073 171 I HN 0.368 nan 8.210 nan 0.000 0.424 172 E N 0.487 120.714 120.200 0.045 0.000 2.204 172 E HA -0.202 4.141 4.350 -0.012 0.000 0.195 172 E C 1.750 178.401 176.600 0.086 0.000 0.990 172 E CA 1.341 57.771 56.400 0.049 0.000 0.821 172 E CB -0.331 29.391 29.700 0.037 0.000 0.750 172 E HN 0.532 nan 8.360 nan 0.000 0.477 173 D N -0.192 120.286 120.400 0.130 0.000 2.224 173 D HA -0.085 4.548 4.640 -0.012 0.000 0.205 173 D C 1.859 178.355 176.300 0.327 0.000 0.965 173 D CA 0.600 54.744 54.000 0.240 0.000 0.852 173 D CB -0.027 40.934 40.800 0.269 0.000 0.947 173 D HN 0.082 nan 8.370 nan 0.000 0.494 174 V N 1.561 121.614 119.914 0.232 0.000 2.407 174 V HA -0.216 3.897 4.120 -0.012 0.000 0.248 174 V C 2.303 178.557 176.094 0.266 0.000 1.055 174 V CA 1.507 63.964 62.300 0.262 0.000 1.049 174 V CB -0.457 31.403 31.823 0.062 0.000 0.662 174 V HN 0.196 nan 8.190 nan 0.000 0.455 175 E N -0.057 120.231 120.200 0.146 0.000 2.110 175 E HA -0.255 4.087 4.350 -0.012 0.000 0.193 175 E C 2.263 178.896 176.600 0.054 0.000 0.988 175 E CA 1.190 57.646 56.400 0.093 0.000 0.804 175 E CB -0.106 29.622 29.700 0.046 0.000 0.745 175 E HN 0.527 nan 8.360 nan 0.000 0.458 176 K N -0.101 120.307 120.400 0.013 0.000 2.031 176 K HA -0.108 4.205 4.320 -0.012 0.000 0.205 176 K C 1.558 177.974 176.600 -0.306 0.000 1.049 176 K CA 1.107 57.272 56.287 -0.203 0.000 0.939 176 K CB 0.098 32.377 32.500 -0.369 0.000 0.717 176 K HN 0.100 nan 8.250 nan 0.000 0.438 177 Y N -1.541 118.794 120.300 0.059 0.000 2.509 177 Y HA 0.123 4.666 4.550 -0.012 0.000 0.270 177 Y C 0.205 175.906 175.900 -0.332 0.000 1.103 177 Y CA 0.172 58.189 58.100 -0.138 0.000 1.278 177 Y CB 0.670 39.025 38.460 -0.175 0.000 1.087 177 Y HN -0.089 nan 8.280 nan 0.000 0.542 178 F N 1.224 121.259 119.950 0.142 0.000 2.577 178 F HA 0.370 4.891 4.527 -0.011 0.000 0.342 178 F C -2.565 173.275 175.800 0.065 0.000 1.479 178 F CA -2.971 55.090 58.000 0.101 0.000 1.110 178 F CB 0.185 39.244 39.000 0.099 0.000 1.306 178 F HN -0.205 nan 8.300 nan 0.000 0.554 179 P HA 0.164 nan 4.420 nan 0.000 0.267 179 P C 0.999 178.366 177.300 0.112 0.000 1.205 179 P CA 1.088 64.250 63.100 0.103 0.000 0.765 179 P CB 1.359 33.086 31.700 0.044 0.000 0.828 180 G N 2.257 111.117 108.800 0.099 0.000 2.253 180 G HA2 -0.344 3.608 3.960 -0.012 0.000 0.251 180 G HA3 -0.344 3.608 3.960 -0.012 0.000 0.251 180 G C 0.679 175.650 174.900 0.117 0.000 0.998 180 G CA 0.320 45.478 45.100 0.098 0.000 0.621 180 G HN 0.542 nan 8.290 nan 0.000 0.524 181 L N 0.927 122.236 121.223 0.143 0.000 2.046 181 L HA 0.244 4.577 4.340 -0.012 0.000 0.208 181 L C 2.750 179.684 176.870 0.106 0.000 1.077 181 L CA 2.494 57.413 54.840 0.132 0.000 0.747 181 L CB -0.506 41.642 42.059 0.149 0.000 0.896 181 L HN 0.438 nan 8.230 nan 0.000 0.432 182 L N -0.998 120.274 121.223 0.081 0.000 2.046 182 L HA -0.209 4.124 4.340 -0.012 0.000 0.208 182 L C 2.740 179.633 176.870 0.039 0.000 1.077 182 L CA 1.262 56.129 54.840 0.045 0.000 0.747 182 L CB -0.558 41.509 42.059 0.013 0.000 0.896 182 L HN 0.264 nan 8.230 nan 0.000 0.432 183 R N 0.801 121.333 120.500 0.054 0.000 2.073 183 R HA -0.137 4.196 4.340 -0.012 0.000 0.234 183 R C 2.224 178.583 176.300 0.098 0.000 1.134 183 R CA 1.820 57.955 56.100 0.059 0.000 0.952 183 R CB -0.733 29.608 30.300 0.068 0.000 0.850 183 R HN 0.306 nan 8.270 nan 0.000 0.433 184 A N -0.870 122.024 122.820 0.124 0.000 1.933 184 A HA -0.134 4.179 4.320 -0.012 0.000 0.218 184 A C 2.222 179.858 177.584 0.087 0.000 1.175 184 A CA 2.074 54.199 52.037 0.147 0.000 0.628 184 A CB -1.036 18.066 19.000 0.171 0.000 0.814 184 A HN 0.485 nan 8.150 nan 0.000 0.444 185 T N 0.064 114.704 114.554 0.144 0.000 2.708 185 T HA -0.173 4.169 4.350 -0.012 0.000 0.266 185 T C 1.916 176.854 174.700 0.397 0.000 1.037 185 T CA 1.676 63.962 62.100 0.310 0.000 1.146 185 T CB -0.483 68.576 68.868 0.318 0.000 0.865 185 T HN 0.724 nan 8.240 nan 0.000 0.435 186 N N 0.915 119.712 118.700 0.162 0.000 2.036 186 N HA -0.177 4.556 4.740 -0.012 0.000 0.195 186 N C 1.885 177.597 175.510 0.336 0.000 1.037 186 N CA 1.934 55.030 53.050 0.076 0.000 0.855 186 N CB -0.135 38.280 38.487 -0.121 0.000 1.033 186 N HN 0.531 nan 8.380 nan 0.000 0.423 187 E N -1.087 119.249 120.200 0.226 0.000 2.051 187 E HA -0.238 4.104 4.350 -0.012 0.000 0.192 187 E C 1.804 178.520 176.600 0.193 0.000 0.991 187 E CA 1.284 57.811 56.400 0.211 0.000 0.799 187 E CB -0.379 29.447 29.700 0.209 0.000 0.748 187 E HN 0.590 nan 8.360 nan 0.000 0.449 188 W N 0.088 121.327 121.300 -0.101 0.000 2.333 188 W HA -0.219 4.433 4.660 -0.014 0.000 0.316 188 W C 1.828 178.204 176.519 -0.239 0.000 1.215 188 W CA 1.825 58.975 57.345 -0.325 0.000 1.278 188 W CB -0.448 28.627 29.460 -0.641 0.000 1.154 188 W HN 0.109 nan 8.180 nan 0.000 0.486 189 F N 0.200 120.363 119.950 0.354 0.000 2.293 189 F HA -0.056 4.464 4.527 -0.013 0.000 0.300 189 F C 2.405 178.328 175.800 0.204 0.000 1.086 189 F CA 1.579 59.724 58.000 0.242 0.000 1.375 189 F CB -0.783 38.408 39.000 0.318 0.000 1.045 189 F HN -0.219 nan 8.300 nan 0.000 0.516 190 R N 0.354 121.062 120.500 0.348 0.000 2.075 190 R HA -0.069 4.264 4.340 -0.012 0.000 0.232 190 R C 2.107 178.444 176.300 0.061 0.000 1.126 190 R CA 1.770 57.984 56.100 0.190 0.000 0.963 190 R CB -0.352 30.079 30.300 0.218 0.000 0.858 190 R HN 0.420 nan 8.270 nan 0.000 0.435 191 I N -1.852 118.719 120.570 0.001 0.000 3.968 191 I HA 0.074 4.237 4.170 -0.012 0.000 0.328 191 I C 1.432 177.408 176.117 -0.236 0.000 1.290 191 I CA -0.043 61.199 61.300 -0.096 0.000 1.163 191 I CB -0.030 37.938 38.000 -0.055 0.000 1.024 191 I HN 0.060 nan 8.210 nan 0.000 0.413 192 Y N 2.041 121.988 120.300 -0.588 0.000 2.497 192 Y HA 0.124 4.666 4.550 -0.014 0.000 0.292 192 Y C 1.679 177.253 175.900 -0.543 0.000 1.137 192 Y CA 0.676 58.268 58.100 -0.847 0.000 1.285 192 Y CB -0.796 36.653 38.460 -1.685 0.000 0.991 192 Y HN 0.067 nan 8.280 nan 0.000 0.556 193 K N 0.270 120.181 120.400 -0.816 0.000 2.374 193 K HA 0.256 4.569 4.320 -0.012 0.000 0.196 193 K C 1.571 177.944 176.600 -0.379 0.000 1.023 193 K CA 0.215 56.115 56.287 -0.646 0.000 1.103 193 K CB 0.113 32.209 32.500 -0.674 0.000 0.848 193 K HN 0.353 nan 8.250 nan 0.000 0.528 194 I N 1.732 122.117 120.570 -0.309 0.000 2.226 194 I HA -0.193 3.969 4.170 -0.012 0.000 0.245 194 I C -0.952 175.030 176.117 -0.226 0.000 1.100 194 I CA 1.182 62.356 61.300 -0.210 0.000 1.374 194 I CB -0.916 36.999 38.000 -0.141 0.000 1.057 194 I HN 0.025 nan 8.210 nan 0.000 0.413 195 P HA -0.139 nan 4.420 nan 0.000 0.223 195 P C 0.555 177.651 177.300 -0.341 0.000 1.144 195 P CA 1.257 64.064 63.100 -0.488 0.000 0.783 195 P CB -0.069 31.086 31.700 -0.909 0.000 0.771 196 D N -1.806 118.431 120.400 -0.272 0.000 2.340 196 D HA 0.145 4.777 4.640 -0.012 0.000 0.220 196 D C 1.458 177.677 176.300 -0.135 0.000 1.039 196 D CA 0.708 54.597 54.000 -0.186 0.000 0.866 196 D CB -0.506 40.178 40.800 -0.194 0.000 0.913 196 D HN 0.094 nan 8.370 nan 0.000 0.523 197 G N 0.914 109.636 108.800 -0.131 0.000 2.160 197 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.244 197 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.244 197 G C 0.314 175.154 174.900 -0.099 0.000 1.022 197 G CA -0.001 45.044 45.100 -0.092 0.000 0.741 197 G HN 0.125 nan 8.290 nan 0.000 0.508 198 K N 0.140 120.458 120.400 -0.136 0.000 2.139 198 K HA 0.627 4.939 4.320 -0.012 0.000 0.243 198 K C -2.132 174.389 176.600 -0.131 0.000 0.983 198 K CA -1.895 54.310 56.287 -0.137 0.000 0.890 198 K CB 1.450 33.843 32.500 -0.178 0.000 1.090 198 K HN 0.112 nan 8.250 nan 0.000 0.445 199 P HA 0.108 nan 4.420 nan 0.000 0.276 199 P C -0.463 176.772 177.300 -0.108 0.000 1.261 199 P CA -0.423 62.622 63.100 -0.092 0.000 0.800 199 P CB 0.466 32.122 31.700 -0.073 0.000 1.066 200 E N 0.784 120.938 120.200 -0.077 0.000 2.452 200 E HA -0.024 4.319 4.350 -0.012 0.000 0.261 200 E C -0.288 176.276 176.600 -0.061 0.000 0.987 200 E CA 0.087 56.451 56.400 -0.060 0.000 0.926 200 E CB 0.072 29.757 29.700 -0.025 0.000 0.934 200 E HN 0.335 nan 8.360 nan 0.000 0.452 201 N N 2.358 121.026 118.700 -0.054 0.000 2.434 201 N HA 0.162 4.895 4.740 -0.012 0.000 0.266 201 N C -0.743 174.724 175.510 -0.072 0.000 1.223 201 N CA -0.346 52.656 53.050 -0.081 0.000 0.972 201 N CB 0.880 39.316 38.487 -0.084 0.000 1.207 201 N HN 0.435 nan 8.380 nan 0.000 0.525 202 Q N 0.167 119.883 119.800 -0.139 0.000 2.413 202 Q HA 0.460 4.793 4.340 -0.012 0.000 0.276 202 Q C -1.450 174.423 176.000 -0.212 0.000 1.099 202 Q CA -0.650 55.102 55.803 -0.085 0.000 0.814 202 Q CB 2.084 30.784 28.738 -0.063 0.000 1.379 202 Q HN 0.404 nan 8.270 nan 0.000 0.436 203 F N 0.501 120.417 119.950 -0.057 0.000 2.458 203 F HA 0.623 5.144 4.527 -0.011 0.000 0.330 203 F C 0.494 176.188 175.800 -0.177 0.000 1.082 203 F CA -0.662 57.278 58.000 -0.100 0.000 0.995 203 F CB 1.350 40.330 39.000 -0.033 0.000 1.170 203 F HN 0.595 nan 8.300 nan 0.000 0.478 204 A N 1.432 124.168 122.820 -0.140 0.000 2.296 204 A HA 0.496 4.808 4.320 -0.012 0.000 0.264 204 A C -0.369 177.029 177.584 -0.309 0.000 1.097 204 A CA -0.427 51.335 52.037 -0.459 0.000 0.811 204 A CB -0.371 18.028 19.000 -1.002 0.000 1.072 204 A HN 0.850 nan 8.150 nan 0.000 0.495 205 F N -0.744 119.217 119.950 0.018 0.000 3.093 205 F HA -0.245 4.274 4.527 -0.013 0.000 0.287 205 F C 1.101 176.903 175.800 0.002 0.000 0.882 205 F CA 0.864 58.866 58.000 0.003 0.000 1.063 205 F CB -2.749 36.235 39.000 -0.026 0.000 1.097 205 F HN 0.737 nan 8.300 nan 0.000 0.604 206 S N -1.999 113.770 115.700 0.115 0.000 3.533 206 S HA -0.014 4.449 4.470 -0.012 0.000 0.347 206 S C 1.671 176.304 174.600 0.056 0.000 1.101 206 S CA 1.208 59.457 58.200 0.081 0.000 1.009 206 S CB -1.562 61.677 63.200 0.066 0.000 0.916 206 S HN 2.383 nan 8.310 nan 0.000 0.496 207 G N 0.408 109.245 108.800 0.062 0.000 2.179 207 G HA2 -0.347 3.606 3.960 -0.012 0.000 0.260 207 G HA3 -0.347 3.606 3.960 -0.012 0.000 0.260 207 G C -0.205 174.591 174.900 -0.173 0.000 0.977 207 G CA 0.613 45.606 45.100 -0.179 0.000 0.641 207 G HN 1.006 nan 8.290 nan 0.000 0.533 208 E N 0.801 120.998 120.200 -0.005 0.000 2.414 208 E HA 0.485 4.828 4.350 -0.012 0.000 0.263 208 E C 0.682 177.262 176.600 -0.034 0.000 1.000 208 E CA 0.018 56.404 56.400 -0.023 0.000 0.914 208 E CB 0.534 30.231 29.700 -0.004 0.000 0.948 208 E HN 0.864 nan 8.360 nan 0.000 0.444 209 A N 5.734 128.511 122.820 -0.071 0.000 2.347 209 A HA 0.187 4.500 4.320 -0.012 0.000 0.287 209 A C -0.123 177.392 177.584 -0.115 0.000 1.199 209 A CA -0.631 51.367 52.037 -0.065 0.000 0.851 209 A CB 0.414 19.379 19.000 -0.058 0.000 1.118 209 A HN 0.539 nan 8.150 nan 0.000 0.525 210 K N 1.980 122.263 120.400 -0.195 0.000 2.276 210 K HA 0.066 4.378 4.320 -0.012 0.000 0.259 210 K C 0.542 177.067 176.600 -0.124 0.000 1.001 210 K CA -0.216 55.886 56.287 -0.308 0.000 0.927 210 K CB 0.511 32.564 32.500 -0.745 0.000 0.969 210 K HN 0.939 nan 8.250 nan 0.000 0.490 211 N N 0.376 119.036 118.700 -0.067 0.000 2.322 211 N HA -0.014 4.718 4.740 -0.012 0.000 0.270 211 N C 0.780 176.315 175.510 0.042 0.000 1.286 211 N CA -0.105 52.944 53.050 -0.001 0.000 0.948 211 N CB 0.384 38.876 38.487 0.008 0.000 1.164 211 N HN 0.497 nan 8.380 nan 0.000 0.551 212 K N -0.435 119.989 120.400 0.041 0.000 2.032 212 K HA -0.239 4.073 4.320 -0.012 0.000 0.209 212 K C 1.913 178.549 176.600 0.060 0.000 1.048 212 K CA 1.750 58.069 56.287 0.052 0.000 0.927 212 K CB -0.219 32.312 32.500 0.051 0.000 0.712 212 K HN 0.391 nan 8.250 nan 0.000 0.441 213 K N -0.173 120.261 120.400 0.056 0.000 2.032 213 K HA -0.218 4.095 4.320 -0.012 0.000 0.209 213 K C 2.097 178.716 176.600 0.033 0.000 1.048 213 K CA 1.769 58.079 56.287 0.039 0.000 0.927 213 K CB -0.957 31.562 32.500 0.032 0.000 0.712 213 K HN 0.521 nan 8.250 nan 0.000 0.441 214 Y N 0.590 120.853 120.300 -0.063 0.000 2.181 214 Y HA -0.076 4.467 4.550 -0.013 0.000 0.288 214 Y C 2.443 178.255 175.900 -0.146 0.000 1.146 214 Y CA 1.721 59.760 58.100 -0.101 0.000 1.164 214 Y CB -0.847 37.545 38.460 -0.113 0.000 0.982 214 Y HN 0.311 nan 8.280 nan 0.000 0.515 215 A N 0.026 122.915 122.820 0.115 0.000 1.908 215 A HA -0.186 4.126 4.320 -0.012 0.000 0.218 215 A C 2.292 179.833 177.584 -0.071 0.000 1.181 215 A CA 1.897 53.929 52.037 -0.007 0.000 0.627 215 A CB -1.174 17.830 19.000 0.006 0.000 0.818 215 A HN 0.535 nan 8.150 nan 0.000 0.445 216 L N -0.496 120.723 121.223 -0.008 0.000 2.083 216 L HA -0.204 4.129 4.340 -0.012 0.000 0.209 216 L C 2.078 178.929 176.870 -0.032 0.000 1.083 216 L CA 1.420 56.281 54.840 0.034 0.000 0.752 216 L CB -0.726 41.385 42.059 0.086 0.000 0.899 216 L HN 0.326 nan 8.230 nan 0.000 0.433 217 D N 0.194 120.525 120.400 -0.115 0.000 2.117 217 D HA -0.157 4.476 4.640 -0.012 0.000 0.197 217 D C 2.233 178.409 176.300 -0.207 0.000 0.987 217 D CA 1.140 55.039 54.000 -0.167 0.000 0.829 217 D CB -0.001 40.630 40.800 -0.281 0.000 0.961 217 D HN 0.165 nan 8.370 nan 0.000 0.460 218 I N 1.032 121.407 120.570 -0.326 0.000 2.202 218 I HA -0.174 3.989 4.170 -0.012 0.000 0.242 218 I C 2.575 178.538 176.117 -0.258 0.000 1.091 218 I CA 0.637 61.681 61.300 -0.426 0.000 1.368 218 I CB -1.027 36.467 38.000 -0.843 0.000 1.058 218 I HN 0.020 nan 8.210 nan 0.000 0.410 219 I N 0.551 121.003 120.570 -0.197 0.000 2.179 219 I HA -0.316 3.847 4.170 -0.012 0.000 0.242 219 I C 2.466 178.572 176.117 -0.018 0.000 1.088 219 I CA 1.323 62.541 61.300 -0.136 0.000 1.357 219 I CB -0.363 37.486 38.000 -0.252 0.000 1.051 219 I HN 0.080 nan 8.210 nan 0.000 0.409 220 K N 0.954 121.376 120.400 0.037 0.000 2.044 220 K HA -0.224 4.089 4.320 -0.012 0.000 0.210 220 K C 1.944 178.619 176.600 0.126 0.000 1.049 220 K CA 1.584 57.952 56.287 0.134 0.000 0.927 220 K CB -0.293 32.273 32.500 0.111 0.000 0.713 220 K HN 0.330 nan 8.250 nan 0.000 0.443 221 E N -0.759 119.465 120.200 0.039 0.000 2.085 221 E HA -0.182 4.161 4.350 -0.012 0.000 0.194 221 E C 1.876 178.535 176.600 0.099 0.000 0.994 221 E CA 1.828 58.254 56.400 0.044 0.000 0.801 221 E CB -0.172 29.519 29.700 -0.015 0.000 0.743 221 E HN 0.570 nan 8.360 nan 0.000 0.453 222 T N -1.681 112.931 114.554 0.097 0.000 2.995 222 T HA -0.161 4.182 4.350 -0.012 0.000 0.269 222 T C 1.755 176.645 174.700 0.317 0.000 1.091 222 T CA 1.342 63.543 62.100 0.170 0.000 1.128 222 T CB -0.215 68.726 68.868 0.122 0.000 0.891 222 T HN 0.169 nan 8.240 nan 0.000 0.492 223 H N 1.870 121.045 119.070 0.176 0.000 2.363 223 H HA 0.041 4.590 4.556 -0.012 0.000 0.301 223 H C 1.743 177.285 175.328 0.357 0.000 1.074 223 H CA 1.629 57.826 56.048 0.249 0.000 1.354 223 H CB -0.544 29.310 29.762 0.154 0.000 1.397 223 H HN 0.258 nan 8.280 nan 0.000 0.516 224 D N -0.487 120.029 120.400 0.194 0.000 2.117 224 D HA -0.130 4.502 4.640 -0.012 0.000 0.197 224 D C 2.328 178.713 176.300 0.141 0.000 0.987 224 D CA 1.365 55.425 54.000 0.101 0.000 0.829 224 D CB -0.349 40.508 40.800 0.096 0.000 0.961 224 D HN 0.292 nan 8.370 nan 0.000 0.460 225 S N -0.009 115.821 115.700 0.216 0.000 2.359 225 S HA -0.190 4.273 4.470 -0.012 0.000 0.224 225 S C 1.653 176.515 174.600 0.436 0.000 1.035 225 S CA 1.131 59.513 58.200 0.303 0.000 1.018 225 S CB -0.447 62.927 63.200 0.291 0.000 0.876 225 S HN 0.492 nan 8.310 nan 0.000 0.448 226 W N 2.445 123.926 121.300 0.302 0.000 2.363 226 W HA -0.078 4.576 4.660 -0.010 0.000 0.296 226 W C 1.870 178.409 176.519 0.033 0.000 1.212 226 W CA 1.135 58.621 57.345 0.235 0.000 1.260 226 W CB -0.158 29.481 29.460 0.298 0.000 1.131 226 W HN 0.148 nan 8.180 nan 0.000 0.530 227 K N -0.309 120.061 120.400 -0.051 0.000 2.097 227 K HA -0.221 4.092 4.320 -0.012 0.000 0.206 227 K C 2.143 178.527 176.600 -0.360 0.000 1.049 227 K CA 1.509 57.585 56.287 -0.352 0.000 0.933 227 K CB -0.271 32.149 32.500 -0.134 0.000 0.717 227 K HN 0.177 nan 8.250 nan 0.000 0.442 228 Q N 0.601 120.296 119.800 -0.174 0.000 2.083 228 Q HA -0.112 4.220 4.340 -0.012 0.000 0.198 228 Q C 2.234 178.105 176.000 -0.216 0.000 0.969 228 Q CA 0.880 56.604 55.803 -0.130 0.000 0.838 228 Q CB -0.387 28.352 28.738 0.001 0.000 0.900 228 Q HN 0.221 nan 8.270 nan 0.000 0.436 229 L N 0.631 121.694 121.223 -0.266 0.000 1.970 229 L HA -0.166 4.166 4.340 -0.012 0.000 0.212 229 L C 2.165 178.683 176.870 -0.587 0.000 1.071 229 L CA 1.505 56.075 54.840 -0.450 0.000 0.751 229 L CB -0.741 40.933 42.059 -0.641 0.000 0.889 229 L HN 0.160 nan 8.230 nan 0.000 0.432 230 I N -0.183 119.871 120.570 -0.860 0.000 2.493 230 I HA -0.118 4.044 4.170 -0.012 0.000 0.254 230 I C 2.256 178.057 176.117 -0.527 0.000 1.160 230 I CA 1.370 62.158 61.300 -0.854 0.000 1.445 230 I CB -0.610 36.628 38.000 -1.270 0.000 1.086 230 I HN 0.313 nan 8.210 nan 0.000 0.433 231 A N -0.063 122.492 122.820 -0.442 0.000 2.168 231 A HA 0.297 4.610 4.320 -0.012 0.000 0.215 231 A C 1.916 179.370 177.584 -0.217 0.000 1.152 231 A CA 0.770 52.639 52.037 -0.279 0.000 0.716 231 A CB -1.097 17.767 19.000 -0.226 0.000 0.794 231 A HN 0.835 nan 8.150 nan 0.000 0.465 232 G N -0.922 107.733 108.800 -0.242 0.000 2.137 232 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.237 232 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.237 232 G C 0.471 175.292 174.900 -0.131 0.000 1.002 232 G CA 0.607 45.596 45.100 -0.184 0.000 0.702 232 G HN 0.556 nan 8.290 nan 0.000 0.515 233 K N 0.253 120.577 120.400 -0.126 0.000 2.414 233 K HA 0.354 4.666 4.320 -0.012 0.000 0.204 233 K C 1.212 177.790 176.600 -0.036 0.000 1.026 233 K CA 0.498 56.741 56.287 -0.074 0.000 1.108 233 K CB 0.910 33.368 32.500 -0.069 0.000 0.855 233 K HN 0.366 nan 8.250 nan 0.000 0.517 234 S N -0.284 115.394 115.700 -0.038 0.000 2.632 234 S HA 0.315 4.778 4.470 -0.012 0.000 0.267 234 S C 1.497 176.129 174.600 0.053 0.000 1.276 234 S CA 0.116 58.345 58.200 0.050 0.000 0.998 234 S CB 1.326 64.573 63.200 0.078 0.000 0.953 234 S HN 0.321 nan 8.310 nan 0.000 0.547 235 S N 1.450 117.211 115.700 0.103 0.000 2.368 235 S HA 0.189 4.651 4.470 -0.012 0.000 0.224 235 S C 0.971 175.616 174.600 0.075 0.000 1.029 235 S CA 1.438 59.684 58.200 0.077 0.000 0.988 235 S CB -0.931 nan 63.200 nan 0.000 0.838 235 S HN 1.277 nan 8.310 nan 0.000 0.462 236 D N 0.651 121.123 120.400 0.121 0.000 2.330 236 D HA 0.539 5.172 4.640 -0.012 0.000 0.249 236 D C 0.124 176.492 176.300 0.113 0.000 1.306 236 D CA 0.186 54.248 54.000 0.104 0.000 0.956 236 D CB 0.370 nan 40.800 nan 0.000 1.261 236 D HN 0.405 nan 8.370 nan 0.000 0.544 237 S N -0.386 115.318 115.700 0.006 0.000 2.743 237 S HA 0.195 4.658 4.470 -0.012 0.000 0.230 237 S C 0.875 175.457 174.600 -0.031 0.000 0.950 237 S CA -0.120 58.027 58.200 -0.088 0.000 0.976 237 S CB -0.478 62.610 63.200 -0.187 0.000 0.779 237 S HN 0.456 nan 8.310 nan 0.000 0.487 238 K N 1.201 121.621 120.400 0.032 0.000 2.436 238 K HA 0.403 4.716 4.320 -0.012 0.000 0.282 238 K C 1.386 178.019 176.600 0.054 0.000 1.044 238 K CA 0.855 57.165 56.287 0.039 0.000 1.028 238 K CB -0.628 31.904 32.500 0.053 0.000 0.919 238 K HN 1.335 nan 8.250 nan 0.000 0.474 239 G N 3.464 112.287 108.800 0.039 0.000 2.143 239 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.249 239 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.249 239 G C 0.086 175.024 174.900 0.064 0.000 0.981 239 G CA 0.316 45.448 45.100 0.054 0.000 0.665 239 G HN 0.673 nan 8.290 nan 0.000 0.528 240 I N 1.035 121.625 120.570 0.034 0.000 2.389 240 I HA 0.287 4.450 4.170 -0.012 0.000 0.288 240 I C -0.589 175.534 176.117 0.011 0.000 0.999 240 I CA -0.897 60.428 61.300 0.042 0.000 1.129 240 I CB 1.658 39.640 38.000 -0.030 0.000 1.288 240 I HN -0.033 nan 8.210 nan 0.000 0.444 241 D N 7.139 127.579 120.400 0.068 0.000 2.339 241 D HA 0.190 4.822 4.640 -0.012 0.000 0.256 241 D C 0.452 176.801 176.300 0.083 0.000 1.214 241 D CA 0.102 54.136 54.000 0.057 0.000 0.877 241 D CB 1.255 42.105 40.800 0.083 0.000 1.111 241 D HN 0.473 nan 8.370 nan 0.000 0.478 242 L N 2.878 124.059 121.223 -0.070 0.000 2.653 242 L HA 0.099 4.432 4.340 -0.012 0.000 0.231 242 L C 0.895 177.648 176.870 -0.196 0.000 1.153 242 L CA -0.122 54.538 54.840 -0.301 0.000 0.933 242 L CB 0.019 41.831 42.059 -0.411 0.000 1.175 242 L HN 0.220 nan 8.230 nan 0.000 0.473 243 T N 2.289 116.832 114.554 -0.018 0.000 2.866 243 T HA 0.105 4.448 4.350 -0.012 0.000 0.293 243 T C 0.116 174.878 174.700 0.104 0.000 1.005 243 T CA 0.319 62.435 62.100 0.026 0.000 1.162 243 T CB -0.011 68.882 68.868 0.043 0.000 0.968 243 T HN 0.529 nan 8.240 nan 0.000 0.530 244 N N -0.048 118.700 118.700 0.081 0.000 2.610 244 N HA 0.505 5.238 4.740 -0.012 0.000 0.264 244 N C -0.054 175.512 175.510 0.092 0.000 1.348 244 N CA -1.029 52.111 53.050 0.150 0.000 0.819 244 N CB 1.492 40.100 38.487 0.203 0.000 1.521 244 N HN 0.268 nan 8.380 nan 0.000 0.497 245 V N -3.619 116.364 119.914 0.115 0.000 3.432 245 V HA 0.374 4.486 4.120 -0.012 0.000 0.298 245 V C 0.649 176.878 176.094 0.224 0.000 1.464 245 V CA 0.887 63.193 62.300 0.008 0.000 1.046 245 V CB -0.268 31.545 31.823 -0.017 0.000 0.887 245 V HN 0.966 nan 8.190 nan 0.000 0.441 246 T N -1.954 112.803 114.554 0.338 0.000 3.043 246 T HA 0.445 4.788 4.350 -0.012 0.000 0.272 246 T C 0.334 175.188 174.700 0.257 0.000 0.990 246 T CA 0.069 62.357 62.100 0.313 0.000 0.897 246 T CB -0.088 68.912 68.868 0.219 0.000 1.111 246 T HN 0.357 nan 8.240 nan 0.000 0.529 247 L N 2.015 123.395 121.223 0.263 0.000 2.435 247 L HA 0.431 4.764 4.340 -0.012 0.000 0.253 247 L C -2.197 174.472 176.870 -0.335 0.000 1.087 247 L CA -2.294 52.568 54.840 0.036 0.000 0.950 247 L CB 1.495 43.618 42.059 0.106 0.000 1.304 247 L HN -0.097 nan 8.230 nan 0.000 0.453 248 P HA -0.134 nan 4.420 nan 0.000 0.225 248 P C 0.669 177.563 177.300 -0.677 0.000 1.148 248 P CA 1.005 63.282 63.100 -1.371 0.000 0.779 248 P CB 0.278 31.532 31.700 -0.743 0.000 0.780 249 D N -1.231 118.959 120.400 -0.350 0.000 2.388 249 D HA 0.020 4.653 4.640 -0.012 0.000 0.221 249 D C -0.083 176.130 176.300 -0.146 0.000 1.133 249 D CA 0.085 53.966 54.000 -0.198 0.000 0.831 249 D CB -0.224 40.492 40.800 -0.141 0.000 0.962 249 D HN 0.095 nan 8.370 nan 0.000 0.502 250 T N -2.607 111.863 114.554 -0.140 0.000 2.907 250 T HA 0.378 4.721 4.350 -0.012 0.000 0.284 250 T C -1.605 173.061 174.700 -0.056 0.000 1.004 250 T CA -1.559 60.477 62.100 -0.107 0.000 1.063 250 T CB 1.774 70.573 68.868 -0.115 0.000 0.992 250 T HN -0.248 nan 8.240 nan 0.000 0.483 251 P HA -0.038 nan 4.420 nan 0.000 0.219 251 P C 1.146 178.432 177.300 -0.025 0.000 1.146 251 P CA 1.052 64.120 63.100 -0.052 0.000 0.808 251 P CB -0.234 31.418 31.700 -0.080 0.000 0.779 252 T N -6.682 107.853 114.554 -0.033 0.000 3.129 252 T HA 0.102 4.445 4.350 -0.012 0.000 0.267 252 T C 0.296 175.021 174.700 0.041 0.000 1.018 252 T CA -0.649 61.435 62.100 -0.026 0.000 0.903 252 T CB -0.999 67.812 68.868 -0.095 0.000 1.067 252 T HN -0.111 nan 8.240 nan 0.000 0.549 253 Y N 2.764 123.029 120.300 -0.059 0.000 2.810 253 Y HA 0.350 4.890 4.550 -0.016 0.000 0.332 253 Y C 0.313 176.204 175.900 -0.015 0.000 1.243 253 Y CA 0.069 58.153 58.100 -0.026 0.000 1.537 253 Y CB 0.287 38.734 38.460 -0.022 0.000 1.265 253 Y HN 0.257 nan 8.280 nan 0.000 0.572 254 S N 6.129 121.604 115.700 -0.374 0.000 2.382 254 S HA 0.235 4.697 4.470 -0.012 0.000 0.228 254 S C 0.169 174.549 174.600 -0.367 0.000 0.996 254 S CA -0.835 57.170 58.200 -0.324 0.000 1.094 254 S CB 0.298 63.419 63.200 -0.132 0.000 1.209 254 S HN 0.860 nan 8.310 nan 0.000 0.420 255 K N 1.992 122.100 120.400 -0.485 0.000 2.209 255 K HA -0.050 4.263 4.320 -0.012 0.000 0.204 255 K C 2.158 178.663 176.600 -0.158 0.000 1.048 255 K CA 1.282 57.385 56.287 -0.308 0.000 0.940 255 K CB -0.140 32.207 32.500 -0.255 0.000 0.729 255 K HN 0.643 nan 8.250 nan 0.000 0.451 256 A N 1.626 124.366 122.820 -0.133 0.000 2.076 256 A HA -0.121 4.192 4.320 -0.012 0.000 0.220 256 A C 2.339 179.879 177.584 -0.072 0.000 1.160 256 A CA 1.649 53.636 52.037 -0.084 0.000 0.653 256 A CB -0.530 18.430 19.000 -0.067 0.000 0.801 256 A HN 0.332 nan 8.150 nan 0.000 0.455 257 A N -0.695 122.079 122.820 -0.077 0.000 1.978 257 A HA -0.135 4.178 4.320 -0.012 0.000 0.220 257 A C 2.429 179.981 177.584 -0.053 0.000 1.170 257 A CA 2.093 54.100 52.037 -0.050 0.000 0.636 257 A CB -0.896 18.085 19.000 -0.031 0.000 0.810 257 A HN 0.537 nan 8.150 nan 0.000 0.448 258 S N -0.247 115.418 115.700 -0.059 0.000 2.368 258 S HA -0.176 4.287 4.470 -0.012 0.000 0.225 258 S C 1.567 176.118 174.600 -0.082 0.000 1.030 258 S CA 1.649 59.812 58.200 -0.061 0.000 0.999 258 S CB -0.484 62.692 63.200 -0.040 0.000 0.844 258 S HN 0.644 nan 8.310 nan 0.000 0.459 259 D N 0.932 121.291 120.400 -0.068 0.000 2.317 259 D HA 0.083 4.716 4.640 -0.012 0.000 0.211 259 D C 1.849 178.107 176.300 -0.070 0.000 0.966 259 D CA 0.857 54.819 54.000 -0.064 0.000 0.876 259 D CB -0.172 40.599 40.800 -0.049 0.000 0.927 259 D HN 0.506 nan 8.370 nan 0.000 0.519 260 A N 0.796 123.574 122.820 -0.071 0.000 2.168 260 A HA -0.007 4.306 4.320 -0.012 0.000 0.215 260 A C 1.063 178.590 177.584 -0.096 0.000 1.152 260 A CA 0.131 52.129 52.037 -0.065 0.000 0.716 260 A CB -0.083 18.889 19.000 -0.046 0.000 0.794 260 A HN 0.032 nan 8.150 nan 0.000 0.465 261 I N 1.224 121.698 120.570 -0.159 0.000 2.496 261 I HA 0.211 4.374 4.170 -0.012 0.000 0.285 261 I C -2.151 173.849 176.117 -0.196 0.000 1.080 261 I CA -2.758 58.378 61.300 -0.274 0.000 1.404 261 I CB 0.001 37.687 38.000 -0.524 0.000 1.403 261 I HN 0.013 nan 8.210 nan 0.000 0.539 262 P HA 0.197 nan 4.420 nan 0.000 0.271 262 P C -2.452 174.796 177.300 -0.086 0.000 1.233 262 P CA -0.791 62.258 63.100 -0.085 0.000 0.789 262 P CB -0.417 31.260 31.700 -0.039 0.000 0.951 263 P HA 0.126 nan 4.420 nan 0.000 0.274 263 P C -0.726 176.569 177.300 -0.010 0.000 1.246 263 P CA -0.330 62.752 63.100 -0.031 0.000 0.795 263 P CB 0.260 31.950 31.700 -0.017 0.000 1.006 264 A N 1.631 124.452 122.820 0.002 0.000 2.584 264 A HA 0.192 4.505 4.320 -0.012 0.000 0.239 264 A C 0.929 178.531 177.584 0.030 0.000 1.043 264 A CA 0.383 52.434 52.037 0.023 0.000 0.756 264 A CB -0.827 18.187 19.000 0.024 0.000 0.963 264 A HN 0.595 nan 8.150 nan 0.000 0.511 265 S N 1.583 117.311 115.700 0.046 0.000 2.617 265 S HA 0.469 4.931 4.470 -0.012 0.000 0.269 265 S C 0.097 174.726 174.600 0.049 0.000 1.292 265 S CA -0.545 57.685 58.200 0.050 0.000 1.010 265 S CB 0.393 63.635 63.200 0.069 0.000 0.944 265 S HN 0.602 nan 8.310 nan 0.000 0.536 266 L N 2.671 123.920 121.223 0.043 0.000 3.073 266 L HA 0.443 4.776 4.340 -0.012 0.000 0.242 266 L C 0.067 176.960 176.870 0.040 0.000 1.317 266 L CA -0.025 54.837 54.840 0.036 0.000 1.081 266 L CB -0.257 41.819 42.059 0.027 0.000 1.456 266 L HN 0.539 nan 8.230 nan 0.000 0.525 267 K N 0.635 121.066 120.400 0.052 0.000 2.378 267 K HA 0.734 5.046 4.320 -0.012 0.000 0.252 267 K C -0.306 176.325 176.600 0.053 0.000 0.931 267 K CA -0.648 55.670 56.287 0.052 0.000 0.794 267 K CB 2.687 35.224 32.500 0.061 0.000 1.181 267 K HN 0.091 nan 8.250 nan 0.000 0.425 268 A N 2.155 124.999 122.820 0.040 0.000 2.366 268 A HA 0.132 4.444 4.320 -0.012 0.000 0.249 268 A C -0.442 177.160 177.584 0.030 0.000 1.084 268 A CA -0.300 51.757 52.037 0.033 0.000 0.794 268 A CB 0.065 19.080 19.000 0.025 0.000 1.034 268 A HN 0.702 nan 8.150 nan 0.000 0.491 269 D N 0.907 121.319 120.400 0.020 0.000 2.583 269 D HA 0.339 4.972 4.640 -0.012 0.000 0.232 269 D C 0.667 176.971 176.300 0.007 0.000 1.128 269 D CA 1.431 55.431 54.000 0.001 0.000 0.859 269 D CB 0.470 41.269 40.800 -0.003 0.000 1.169 269 D HN 0.740 nan 8.370 nan 0.000 0.481 270 A N 4.245 127.067 122.820 0.004 0.000 2.386 270 A HA 0.452 4.765 4.320 -0.012 0.000 0.248 270 A C -2.058 175.537 177.584 0.017 0.000 1.082 270 A CA -1.074 50.973 52.037 0.017 0.000 0.789 270 A CB -0.029 18.987 19.000 0.026 0.000 1.025 270 A HN 0.394 nan 8.150 nan 0.000 0.490 271 P HA 0.288 nan 4.420 nan 0.000 0.271 271 P C -0.781 176.523 177.300 0.006 0.000 1.218 271 P CA 0.248 63.352 63.100 0.006 0.000 0.780 271 P CB 0.426 32.127 31.700 0.001 0.000 0.901 272 I N 1.503 122.058 120.570 -0.026 0.000 2.359 272 I HA 0.162 4.325 4.170 -0.012 0.000 0.294 272 I C 1.070 177.106 176.117 -0.134 0.000 0.987 272 I CA -0.712 60.528 61.300 -0.101 0.000 1.225 272 I CB 0.806 38.706 38.000 -0.166 0.000 1.366 272 I HN 0.339 nan 8.210 nan 0.000 0.466 273 D N 5.229 125.533 120.400 -0.160 0.000 2.571 273 D HA -0.097 4.536 4.640 -0.012 0.000 0.231 273 D C 1.123 177.346 176.300 -0.128 0.000 1.133 273 D CA 0.433 54.365 54.000 -0.114 0.000 0.862 273 D CB 1.106 41.848 40.800 -0.096 0.000 1.179 273 D HN 0.723 nan 8.370 nan 0.000 0.474 274 K N 2.343 122.698 120.400 -0.074 0.000 2.281 274 K HA -0.178 4.135 4.320 -0.012 0.000 0.203 274 K C 2.130 178.697 176.600 -0.055 0.000 1.046 274 K CA 1.853 58.103 56.287 -0.062 0.000 0.938 274 K CB -1.001 31.475 32.500 -0.040 0.000 0.737 274 K HN 0.667 nan 8.250 nan 0.000 0.458 275 S N 1.026 116.698 115.700 -0.047 0.000 2.402 275 S HA -0.157 4.306 4.470 -0.012 0.000 0.233 275 S C 1.899 176.500 174.600 0.002 0.000 1.030 275 S CA 1.433 59.627 58.200 -0.010 0.000 1.003 275 S CB -0.415 62.792 63.200 0.012 0.000 0.813 275 S HN 0.435 nan 8.310 nan 0.000 0.477 276 I N 2.877 123.397 120.570 -0.084 0.000 2.756 276 I HA -0.066 4.097 4.170 -0.012 0.000 0.262 276 I C 1.498 177.613 176.117 -0.002 0.000 1.225 276 I CA 0.726 61.976 61.300 -0.084 0.000 1.472 276 I CB -1.578 36.218 38.000 -0.341 0.000 1.094 276 I HN 0.234 nan 8.210 nan 0.000 0.454 277 D N 1.133 121.517 120.400 -0.026 0.000 2.178 277 D HA -0.144 4.489 4.640 -0.012 0.000 0.201 277 D C 1.354 177.644 176.300 -0.017 0.000 0.980 277 D CA 0.687 54.664 54.000 -0.038 0.000 0.842 277 D CB -0.102 40.661 40.800 -0.062 0.000 0.948 277 D HN 0.326 nan 8.370 nan 0.000 0.472 278 K N 0.339 120.762 120.400 0.038 0.000 2.489 278 K HA -0.081 4.231 4.320 -0.012 0.000 0.278 278 K C -0.560 176.126 176.600 0.143 0.000 1.000 278 K CA -0.203 56.097 56.287 0.021 0.000 1.012 278 K CB 0.450 32.892 32.500 -0.098 0.000 0.903 278 K HN -0.095 nan 8.250 nan 0.000 0.485 279 W N 5.732 126.999 121.300 -0.055 0.000 2.335 279 W HA 0.282 4.934 4.660 -0.013 0.000 0.307 279 W C -1.132 175.294 176.519 -0.155 0.000 1.117 279 W CA -1.130 56.196 57.345 -0.032 0.000 1.228 279 W CB 0.122 29.558 29.460 -0.038 0.000 1.240 279 W HN 0.429 nan 8.180 nan 0.000 0.468 280 F N 4.891 124.940 119.950 0.165 0.000 2.404 280 F HA 0.338 4.859 4.527 -0.011 0.000 0.339 280 F C -0.205 175.476 175.800 -0.199 0.000 1.105 280 F CA -0.535 57.504 58.000 0.064 0.000 1.087 280 F CB 0.626 39.668 39.000 0.070 0.000 1.143 280 F HN -0.015 nan 8.300 nan 0.000 0.491 281 F N 5.436 125.448 119.950 0.103 0.000 2.293 281 F HA 0.517 5.037 4.527 -0.012 0.000 0.370 281 F C -0.104 175.727 175.800 0.052 0.000 1.090 281 F CA -0.719 57.276 58.000 -0.008 0.000 1.133 281 F CB 0.385 39.282 39.000 -0.171 0.000 1.360 281 F HN 0.217 nan 8.300 nan 0.000 0.489 282 I N 0.000 120.664 120.570 0.156 0.000 2.984 282 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 282 I CA 0.000 61.371 61.300 0.118 0.000 1.566 282 I CB 0.000 38.059 38.000 0.098 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494