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 1m38_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYTTRQIGAK NTLEYKVYIE KDGKPVSAFH DIPLYADKEN NIFNMVVEIP DATA SEQUENCE RWTNAKLEIT KEETLNPIIQ DTKKGKLRFV RNCFPHHGYI HNYGAFPQTW DATA SEQUENCE EDPNVSHPET KAVGDNDPID VLEIGETIAY TGQVKQVKAL GIMALLDEGE DATA SEQUENCE TDWKVIAIDI NDPLAPKLND IEDVEKYFPG LLRATNEWFR IYKIPDGKPE DATA SEQUENCE NQFAFSGEAK NKKYALDIIK ETHDSWKQLI AGKSSDSKGI DLTNVTLPDT DATA SEQUENCE PTYSKAASDA IPPASPKADA 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 0.000 174.575 174.700 -0.209 0.000 1.109 1 T CA 0.000 61.983 62.100 -0.195 0.000 1.349 1 T CB 0.000 68.832 68.868 -0.059 0.000 0.612 2 Y N 3.022 123.347 120.300 0.043 0.000 2.299 2 Y HA 0.589 4.493 4.550 -1.076 0.000 0.326 2 Y C 1.591 177.536 175.900 0.074 0.000 1.164 2 Y CA -0.076 58.055 58.100 0.052 0.000 1.234 2 Y CB 1.727 40.212 38.460 0.042 0.000 1.219 2 Y HN 0.884 nan 8.280 nan 0.000 0.497 3 T N -2.107 112.587 114.554 0.235 0.000 2.742 3 T HA 0.722 4.423 4.350 -1.081 0.000 0.282 3 T C -0.387 174.424 174.700 0.185 0.000 1.025 3 T CA -1.035 61.175 62.100 0.184 0.000 1.020 3 T CB 1.569 70.504 68.868 0.112 0.000 1.317 3 T HN 0.555 nan 8.240 nan 0.000 0.538 4 T N -1.336 113.314 114.554 0.161 0.000 2.924 4 T HA 0.704 4.405 4.350 -1.081 0.000 0.291 4 T C -0.665 174.104 174.700 0.116 0.000 1.045 4 T CA -1.057 61.132 62.100 0.148 0.000 1.015 4 T CB 1.874 70.846 68.868 0.173 0.000 1.103 4 T HN 0.923 nan 8.240 nan 0.000 0.496 5 R N 1.529 122.104 120.500 0.126 0.000 2.388 5 R HA 0.394 4.086 4.340 -1.081 0.000 0.314 5 R C -0.780 175.596 176.300 0.125 0.000 0.959 5 R CA -0.543 55.624 56.100 0.111 0.000 0.851 5 R CB 1.291 31.647 30.300 0.092 0.000 1.168 5 R HN 0.853 nan 8.270 nan 0.000 0.472 6 Q N 5.138 124.994 119.800 0.094 0.000 2.256 6 Q HA 0.397 4.089 4.340 -1.081 0.000 0.257 6 Q C -1.097 174.961 176.000 0.096 0.000 0.936 6 Q CA -0.613 55.239 55.803 0.082 0.000 0.903 6 Q CB 1.386 30.199 28.738 0.126 0.000 1.263 6 Q HN 0.642 nan 8.270 nan 0.000 0.440 7 I N 4.290 124.912 120.570 0.086 0.000 2.382 7 I HA 0.535 4.056 4.170 -1.081 0.000 0.286 7 I C 0.373 176.573 176.117 0.138 0.000 1.002 7 I CA -0.111 61.251 61.300 0.103 0.000 1.135 7 I CB 1.365 39.435 38.000 0.118 0.000 1.288 7 I HN 0.999 nan 8.210 nan 0.000 0.448 8 G N 4.737 113.622 108.800 0.143 0.000 2.725 8 G HA2 0.004 3.315 3.960 -1.081 0.000 0.220 8 G HA3 0.004 3.315 3.960 -1.081 0.000 0.220 8 G C -0.528 174.497 174.900 0.208 0.000 1.357 8 G CA -0.298 44.900 45.100 0.162 0.000 0.866 8 G HN 0.969 nan 8.290 nan 0.000 0.548 9 A N -0.105 122.807 122.820 0.152 0.000 2.310 9 A HA 0.706 4.377 4.320 -1.081 0.000 0.299 9 A C 0.673 178.207 177.584 -0.083 0.000 1.147 9 A CA 0.566 52.643 52.037 0.066 0.000 0.818 9 A CB 0.830 19.848 19.000 0.030 0.000 1.096 9 A HN 1.030 nan 8.150 nan 0.000 0.495 10 K N 1.586 121.783 120.400 -0.340 0.000 2.414 10 K HA 0.025 3.697 4.320 -1.081 0.000 0.272 10 K C -0.222 176.118 176.600 -0.433 0.000 0.993 10 K CA 0.414 56.124 56.287 -0.961 0.000 0.964 10 K CB 0.047 32.177 32.500 -0.616 0.000 0.925 10 K HN 0.801 nan 8.250 nan 0.000 0.487 11 N N 0.648 119.119 118.700 -0.382 0.000 2.869 11 N HA -0.150 3.942 4.740 -1.081 0.000 0.249 11 N C -0.929 174.597 175.510 0.027 0.000 1.104 11 N CA 1.415 54.438 53.050 -0.046 0.000 0.760 11 N CB -1.866 36.683 38.487 0.103 0.000 1.108 11 N HN 0.845 nan 8.380 nan 0.000 0.555 12 T N -3.508 111.048 114.554 0.004 0.000 2.901 12 T HA 0.674 4.376 4.350 -1.081 0.000 0.293 12 T C 1.303 176.057 174.700 0.091 0.000 1.084 12 T CA -0.965 61.173 62.100 0.063 0.000 1.008 12 T CB 1.627 70.536 68.868 0.068 0.000 1.170 12 T HN -0.028 nan 8.240 nan 0.000 0.509 13 L N 0.096 121.366 121.223 0.080 0.000 2.291 13 L HA 0.054 3.745 4.340 -1.081 0.000 0.214 13 L C 2.103 179.025 176.870 0.087 0.000 1.120 13 L CA 1.118 56.002 54.840 0.072 0.000 0.799 13 L CB -0.381 41.711 42.059 0.055 0.000 0.925 13 L HN 0.705 nan 8.230 nan 0.000 0.446 14 E N -1.399 118.863 120.200 0.104 0.000 2.442 14 E HA -0.063 3.638 4.350 -1.081 0.000 0.195 14 E C 0.009 176.694 176.600 0.142 0.000 1.030 14 E CA -0.130 56.332 56.400 0.102 0.000 0.869 14 E CB -0.062 29.694 29.700 0.094 0.000 0.857 14 E HN 0.217 nan 8.360 nan 0.000 0.505 15 Y N 2.428 122.741 120.300 0.022 0.000 2.717 15 Y HA 0.015 3.915 4.550 -1.084 0.000 0.330 15 Y C -0.219 175.681 175.900 0.000 0.000 1.217 15 Y CA 0.111 58.223 58.100 0.019 0.000 1.506 15 Y CB 0.226 38.694 38.460 0.012 0.000 1.268 15 Y HN -0.244 nan 8.280 nan 0.000 0.561 16 K N 4.370 124.543 120.400 -0.379 0.000 2.523 16 K HA 0.642 4.314 4.320 -1.081 0.000 0.257 16 K C -1.874 174.423 176.600 -0.505 0.000 0.932 16 K CA -1.059 54.970 56.287 -0.430 0.000 0.812 16 K CB 2.510 34.887 32.500 -0.204 0.000 1.326 16 K HN 0.335 nan 8.250 nan 0.000 0.433 17 V N 3.126 122.734 119.914 -0.509 0.000 2.447 17 V HA 0.336 3.808 4.120 -1.081 0.000 0.292 17 V C -1.379 174.565 176.094 -0.250 0.000 1.021 17 V CA -0.839 61.285 62.300 -0.293 0.000 0.850 17 V CB 0.713 32.384 31.823 -0.255 0.000 1.005 17 V HN 0.618 nan 8.190 nan 0.000 0.426 18 Y N 4.137 124.393 120.300 -0.073 0.000 2.352 18 Y HA 0.579 4.483 4.550 -1.077 0.000 0.326 18 Y C 0.547 176.443 175.900 -0.005 0.000 1.166 18 Y CA -0.609 57.470 58.100 -0.035 0.000 1.182 18 Y CB 1.449 39.901 38.460 -0.013 0.000 1.216 18 Y HN 0.433 nan 8.280 nan 0.000 0.474 19 I N 2.905 123.567 120.570 0.152 0.000 2.396 19 I HA 0.212 3.734 4.170 -1.081 0.000 0.292 19 I C -0.314 175.910 176.117 0.179 0.000 0.999 19 I CA -0.304 61.070 61.300 0.124 0.000 1.310 19 I CB 1.017 39.029 38.000 0.021 0.000 1.404 19 I HN 0.607 nan 8.210 nan 0.000 0.496 20 E N 5.460 125.777 120.200 0.195 0.000 2.244 20 E HA 0.432 4.134 4.350 -1.081 0.000 0.266 20 E C -0.902 175.834 176.600 0.227 0.000 0.914 20 E CA -1.042 55.461 56.400 0.173 0.000 0.794 20 E CB 2.723 32.491 29.700 0.114 0.000 1.210 20 E HN 0.375 nan 8.360 nan 0.000 0.414 21 K N 2.161 122.652 120.400 0.151 0.000 2.376 21 K HA 0.164 3.835 4.320 -1.081 0.000 0.257 21 K C -1.097 175.503 176.600 0.001 0.000 0.939 21 K CA -0.398 55.912 56.287 0.039 0.000 0.809 21 K CB 0.857 33.365 32.500 0.013 0.000 1.121 21 K HN 0.415 nan 8.250 nan 0.000 0.425 22 D N 3.343 123.724 120.400 -0.031 0.000 2.870 22 D HA -0.180 3.811 4.640 -1.081 0.000 0.228 22 D C 0.652 176.953 176.300 0.001 0.000 1.147 22 D CA 1.667 55.656 54.000 -0.018 0.000 0.757 22 D CB -1.452 39.337 40.800 -0.019 0.000 1.091 22 D HN 1.117 nan 8.370 nan 0.000 0.429 23 G N -0.592 108.217 108.800 0.016 0.000 2.162 23 G HA2 -0.372 2.940 3.960 -1.081 0.000 0.260 23 G HA3 -0.372 2.940 3.960 -1.081 0.000 0.260 23 G C 0.184 175.092 174.900 0.013 0.000 0.976 23 G CA 0.889 45.999 45.100 0.018 0.000 0.655 23 G HN 0.505 nan 8.290 nan 0.000 0.533 24 K N 0.677 121.089 120.400 0.019 0.000 2.345 24 K HA 0.503 4.175 4.320 -1.081 0.000 0.255 24 K C -2.785 173.835 176.600 0.034 0.000 0.934 24 K CA -2.276 54.017 56.287 0.010 0.000 0.801 24 K CB 2.478 34.981 32.500 0.005 0.000 1.137 24 K HN -0.071 nan 8.250 nan 0.000 0.424 25 P HA -0.041 nan 4.420 nan 0.000 0.268 25 P C -0.782 176.569 177.300 0.086 0.000 1.205 25 P CA -0.378 62.749 63.100 0.045 0.000 0.771 25 P CB 0.671 32.326 31.700 -0.075 0.000 0.858 26 V N -0.500 119.499 119.914 0.140 0.000 3.158 26 V HA 0.642 4.113 4.120 -1.081 0.000 0.311 26 V C -0.120 176.066 176.094 0.154 0.000 1.181 26 V CA -1.105 61.282 62.300 0.145 0.000 1.054 26 V CB 1.728 33.654 31.823 0.172 0.000 1.085 26 V HN 0.424 nan 8.190 nan 0.000 0.446 27 S N 0.807 116.598 115.700 0.153 0.000 2.510 27 S HA 0.501 4.323 4.470 -1.081 0.000 0.279 27 S C 1.228 175.869 174.600 0.067 0.000 1.284 27 S CA 0.095 58.371 58.200 0.127 0.000 1.059 27 S CB 0.760 64.065 63.200 0.174 0.000 0.901 27 S HN 1.739 nan 8.310 nan 0.000 0.491 28 A N 5.321 128.152 122.820 0.018 0.000 2.209 28 A HA 0.132 3.804 4.320 -1.081 0.000 0.212 28 A C 1.368 178.931 177.584 -0.036 0.000 1.158 28 A CA 0.498 52.509 52.037 -0.043 0.000 0.742 28 A CB -0.446 18.502 19.000 -0.087 0.000 0.790 28 A HN 0.872 nan 8.150 nan 0.000 0.472 29 F N -0.501 119.295 119.950 -0.256 0.000 2.315 29 F HA 0.144 4.030 4.527 -1.067 0.000 0.284 29 F C 2.084 177.720 175.800 -0.274 0.000 1.049 29 F CA 1.122 58.914 58.000 -0.348 0.000 1.323 29 F CB -0.280 38.368 39.000 -0.587 0.000 1.113 29 F HN 0.366 nan 8.300 nan 0.000 0.544 30 H N -1.334 117.894 119.070 0.264 0.000 2.553 30 H HA 0.186 4.094 4.556 -1.079 0.000 0.276 30 H C 0.900 176.360 175.328 0.220 0.000 0.979 30 H CA 0.860 57.082 56.048 0.290 0.000 1.268 30 H CB -0.011 29.916 29.762 0.275 0.000 1.450 30 H HN 0.233 nan 8.280 nan 0.000 0.527 31 D N 0.597 121.147 120.400 0.250 0.000 2.360 31 D HA 0.123 4.114 4.640 -1.081 0.000 0.210 31 D C 0.604 176.987 176.300 0.137 0.000 1.047 31 D CA 0.130 54.256 54.000 0.210 0.000 0.854 31 D CB 1.101 42.025 40.800 0.206 0.000 0.936 31 D HN 0.260 nan 8.370 nan 0.000 0.514 32 I N 2.496 123.088 120.570 0.036 0.000 2.342 32 I HA 0.166 3.688 4.170 -1.081 0.000 0.291 32 I C -2.254 173.842 176.117 -0.036 0.000 1.010 32 I CA -1.987 59.296 61.300 -0.029 0.000 1.308 32 I CB 1.331 39.196 38.000 -0.224 0.000 1.400 32 I HN -0.414 nan 8.210 nan 0.000 0.488 33 P HA -0.026 nan 4.420 nan 0.000 0.268 33 P C 0.517 177.744 177.300 -0.120 0.000 1.205 33 P CA -0.276 62.817 63.100 -0.013 0.000 0.771 33 P CB 0.745 32.479 31.700 0.057 0.000 0.858 34 L N 4.319 125.402 121.223 -0.234 0.000 2.042 34 L HA -0.082 3.609 4.340 -1.081 0.000 0.210 34 L C 0.163 176.737 176.870 -0.494 0.000 1.076 34 L CA 1.790 56.372 54.840 -0.430 0.000 0.749 34 L CB -0.934 40.700 42.059 -0.709 0.000 0.893 34 L HN 0.267 nan 8.230 nan 0.000 0.432 35 Y N -1.297 118.858 120.300 -0.242 0.000 2.330 35 Y HA 0.517 4.423 4.550 -1.074 0.000 0.336 35 Y C 1.090 176.878 175.900 -0.187 0.000 1.036 35 Y CA -0.242 57.677 58.100 -0.302 0.000 1.125 35 Y CB 1.281 39.536 38.460 -0.341 0.000 1.194 35 Y HN 0.010 nan 8.280 nan 0.000 0.469 36 A N 1.231 124.023 122.820 -0.047 0.000 2.030 36 A HA 0.025 3.696 4.320 -1.081 0.000 0.215 36 A C 0.167 177.735 177.584 -0.026 0.000 1.164 36 A CA 1.131 53.161 52.037 -0.012 0.000 0.697 36 A CB 0.129 19.122 19.000 -0.012 0.000 0.827 36 A HN 0.651 nan 8.150 nan 0.000 0.457 37 D N -1.218 119.146 120.400 -0.059 0.000 2.337 37 D HA 0.198 4.190 4.640 -1.081 0.000 0.238 37 D C 0.640 176.848 176.300 -0.154 0.000 1.331 37 D CA -0.403 53.543 54.000 -0.090 0.000 0.967 37 D CB 0.821 41.572 40.800 -0.083 0.000 1.382 37 D HN -0.146 nan 8.370 nan 0.000 0.549 38 K N 1.971 122.235 120.400 -0.227 0.000 2.032 38 K HA -0.182 3.489 4.320 -1.081 0.000 0.209 38 K C 1.780 178.141 176.600 -0.399 0.000 1.048 38 K CA 2.172 58.142 56.287 -0.528 0.000 0.927 38 K CB -0.373 31.787 32.500 -0.566 0.000 0.712 38 K HN 0.575 nan 8.250 nan 0.000 0.441 39 E N 0.985 121.037 120.200 -0.247 0.000 2.204 39 E HA -0.126 3.576 4.350 -1.081 0.000 0.195 39 E C 1.439 177.952 176.600 -0.146 0.000 0.990 39 E CA 1.541 57.835 56.400 -0.177 0.000 0.821 39 E CB -0.504 29.122 29.700 -0.124 0.000 0.750 39 E HN 0.406 nan 8.360 nan 0.000 0.477 40 N N 0.590 119.204 118.700 -0.143 0.000 2.214 40 N HA 0.005 4.096 4.740 -1.081 0.000 0.214 40 N C -0.412 175.018 175.510 -0.132 0.000 1.132 40 N CA 0.216 53.201 53.050 -0.109 0.000 0.856 40 N CB 0.639 39.077 38.487 -0.081 0.000 1.020 40 N HN 0.317 nan 8.380 nan 0.000 0.509 41 N N 1.133 119.711 118.700 -0.202 0.000 2.725 41 N HA -0.167 3.924 4.740 -1.081 0.000 0.251 41 N C -0.890 174.354 175.510 -0.444 0.000 1.031 41 N CA 0.701 53.566 53.050 -0.310 0.000 0.720 41 N CB -0.918 37.491 38.487 -0.129 0.000 0.930 41 N HN 0.262 nan 8.380 nan 0.000 0.543 42 I N 0.965 121.317 120.570 -0.363 0.000 2.331 42 I HA 0.367 3.889 4.170 -1.081 0.000 0.292 42 I C 0.779 176.633 176.117 -0.438 0.000 0.998 42 I CA -0.309 60.829 61.300 -0.270 0.000 1.267 42 I CB 0.207 38.137 38.000 -0.116 0.000 1.386 42 I HN -0.088 nan 8.210 nan 0.000 0.476 43 F N 4.182 124.019 119.950 -0.189 0.000 2.483 43 F HA 0.418 4.308 4.527 -1.062 0.000 0.329 43 F C 0.847 176.514 175.800 -0.223 0.000 1.064 43 F CA -0.767 56.989 58.000 -0.407 0.000 0.986 43 F CB 0.942 39.425 39.000 -0.863 0.000 1.218 43 F HN 0.334 nan 8.300 nan 0.000 0.484 44 N N 2.553 121.227 118.700 -0.043 0.000 2.419 44 N HA 0.268 4.360 4.740 -1.081 0.000 0.264 44 N C -0.858 174.702 175.510 0.084 0.000 1.031 44 N CA -0.232 52.817 53.050 -0.001 0.000 0.951 44 N CB 1.423 39.873 38.487 -0.062 0.000 1.101 44 N HN 0.623 nan 8.380 nan 0.000 0.488 45 M N 2.549 122.201 119.600 0.087 0.000 2.300 45 M HA 0.332 4.163 4.480 -1.081 0.000 0.348 45 M C -1.109 175.126 176.300 -0.109 0.000 1.151 45 M CA -0.719 54.610 55.300 0.047 0.000 1.046 45 M CB 1.132 33.715 32.600 -0.027 0.000 1.647 45 M HN 0.016 nan 8.290 nan 0.000 0.451 46 V N 5.708 125.525 119.914 -0.161 0.000 2.364 46 V HA 0.263 3.735 4.120 -1.081 0.000 0.272 46 V C -0.261 175.694 176.094 -0.233 0.000 1.036 46 V CA -0.605 61.570 62.300 -0.207 0.000 0.880 46 V CB 1.263 32.963 31.823 -0.205 0.000 0.991 46 V HN 0.681 nan 8.190 nan 0.000 0.460 47 V N 5.559 125.329 119.914 -0.240 0.000 2.498 47 V HA 0.249 3.721 4.120 -1.081 0.000 0.279 47 V C 0.851 176.833 176.094 -0.187 0.000 1.048 47 V CA -0.008 62.151 62.300 -0.235 0.000 0.967 47 V CB 1.318 32.983 31.823 -0.263 0.000 0.988 47 V HN 0.974 nan 8.190 nan 0.000 0.473 48 E N 3.705 123.810 120.200 -0.159 0.000 2.206 48 E HA 0.335 4.037 4.350 -1.081 0.000 0.195 48 E C -0.131 176.417 176.600 -0.087 0.000 0.935 48 E CA 0.402 56.738 56.400 -0.106 0.000 0.875 48 E CB 0.659 30.315 29.700 -0.073 0.000 0.841 48 E HN 0.565 nan 8.360 nan 0.000 0.477 49 I N 2.374 122.872 120.570 -0.120 0.000 2.468 49 I HA 0.278 3.799 4.170 -1.081 0.000 0.285 49 I C -2.613 173.405 176.117 -0.165 0.000 1.039 49 I CA -2.643 58.544 61.300 -0.188 0.000 1.074 49 I CB 2.078 39.786 38.000 -0.486 0.000 1.228 49 I HN -0.221 nan 8.210 nan 0.000 0.436 50 P HA 0.095 nan 4.420 nan 0.000 0.269 50 P C -0.414 176.823 177.300 -0.104 0.000 1.209 50 P CA -0.406 62.651 63.100 -0.072 0.000 0.776 50 P CB 0.534 32.236 31.700 0.003 0.000 0.876 51 R N 2.471 122.862 120.500 -0.182 0.000 2.640 51 R HA -0.064 3.627 4.340 -1.081 0.000 0.270 51 R C -0.078 176.127 176.300 -0.159 0.000 1.024 51 R CA 0.327 56.217 56.100 -0.351 0.000 1.085 51 R CB -0.201 29.669 30.300 -0.718 0.000 0.963 51 R HN 0.528 nan 8.270 nan 0.000 0.426 52 W N 0.852 122.097 121.300 -0.092 0.000 3.105 52 W HA -0.242 3.776 4.660 -1.069 0.000 0.308 52 W C -0.051 176.267 176.519 -0.336 0.000 1.182 52 W CA 1.065 58.249 57.345 -0.268 0.000 0.612 52 W CB -2.779 26.561 29.460 -0.201 0.000 2.238 52 W HN 0.724 nan 8.180 nan 0.000 1.307 53 T N -2.808 111.783 114.554 0.061 0.000 2.937 53 T HA 0.688 4.390 4.350 -1.081 0.000 0.283 53 T C 0.818 175.639 174.700 0.201 0.000 1.012 53 T CA 0.210 62.360 62.100 0.084 0.000 0.997 53 T CB 2.169 71.083 68.868 0.076 0.000 1.136 53 T HN -0.075 nan 8.240 nan 0.000 0.551 54 N N -0.562 118.293 118.700 0.258 0.000 2.360 54 N HA 0.362 4.453 4.740 -1.081 0.000 0.211 54 N C 0.377 176.120 175.510 0.388 0.000 1.147 54 N CA -0.036 53.245 53.050 0.386 0.000 0.866 54 N CB 0.362 39.089 38.487 0.400 0.000 1.206 54 N HN 0.911 nan 8.380 nan 0.000 0.478 55 A N 1.368 124.370 122.820 0.303 0.000 2.545 55 A HA 0.007 3.678 4.320 -1.081 0.000 0.253 55 A C 0.407 177.956 177.584 -0.058 0.000 1.074 55 A CA 0.425 52.436 52.037 -0.044 0.000 0.760 55 A CB 0.102 19.066 19.000 -0.060 0.000 1.005 55 A HN -0.011 nan 8.150 nan 0.000 0.506 56 K N 4.244 124.584 120.400 -0.101 0.000 2.187 56 K HA 0.232 3.903 4.320 -1.081 0.000 0.242 56 K C -0.623 175.947 176.600 -0.050 0.000 1.179 56 K CA 0.159 56.437 56.287 -0.015 0.000 1.097 56 K CB -0.567 31.973 32.500 0.067 0.000 1.634 56 K HN 0.711 nan 8.250 nan 0.000 0.335 57 L N 2.616 123.805 121.223 -0.056 0.000 2.380 57 L HA 0.222 3.913 4.340 -1.081 0.000 0.273 57 L C 0.400 177.249 176.870 -0.035 0.000 1.138 57 L CA 0.168 54.993 54.840 -0.025 0.000 0.832 57 L CB 0.596 42.664 42.059 0.016 0.000 1.124 57 L HN 0.333 nan 8.230 nan 0.000 0.454 58 E N 2.814 122.987 120.200 -0.044 0.000 2.356 58 E HA 0.427 4.128 4.350 -1.081 0.000 0.275 58 E C -0.945 175.595 176.600 -0.100 0.000 0.904 58 E CA -0.931 55.436 56.400 -0.055 0.000 0.757 58 E CB 2.716 32.399 29.700 -0.028 0.000 1.232 58 E HN 0.404 nan 8.360 nan 0.000 0.442 59 I N 1.795 122.284 120.570 -0.136 0.000 2.826 59 I HA -0.064 3.457 4.170 -1.081 0.000 0.295 59 I C 0.149 176.188 176.117 -0.130 0.000 1.213 59 I CA 0.935 62.135 61.300 -0.166 0.000 1.436 59 I CB 0.150 38.006 38.000 -0.240 0.000 1.348 59 I HN 0.392 nan 8.210 nan 0.000 0.570 60 T N 7.344 121.835 114.554 -0.105 0.000 2.747 60 T HA 0.163 3.865 4.350 -1.081 0.000 0.301 60 T C 1.037 175.745 174.700 0.012 0.000 0.952 60 T CA -0.631 61.438 62.100 -0.051 0.000 0.983 60 T CB 0.789 69.617 68.868 -0.067 0.000 0.930 60 T HN 0.516 nan 8.240 nan 0.000 0.494 61 K N 1.929 122.363 120.400 0.055 0.000 2.211 61 K HA -0.076 3.596 4.320 -1.081 0.000 0.203 61 K C 1.272 177.974 176.600 0.171 0.000 1.050 61 K CA 1.098 57.496 56.287 0.185 0.000 0.945 61 K CB 0.194 32.841 32.500 0.245 0.000 0.732 61 K HN 0.449 nan 8.250 nan 0.000 0.451 62 E N 0.653 120.916 120.200 0.105 0.000 2.479 62 E HA 0.005 3.707 4.350 -1.081 0.000 0.193 62 E C -0.392 176.248 176.600 0.068 0.000 1.049 62 E CA 0.123 56.574 56.400 0.086 0.000 0.870 62 E CB 0.403 30.145 29.700 0.069 0.000 0.944 62 E HN 0.128 nan 8.360 nan 0.000 0.492 63 E N 0.220 120.456 120.200 0.061 0.000 2.195 63 E HA 0.214 3.916 4.350 -1.081 0.000 0.271 63 E C -0.799 175.849 176.600 0.080 0.000 0.923 63 E CA -0.680 55.752 56.400 0.053 0.000 0.790 63 E CB 0.947 30.656 29.700 0.014 0.000 1.155 63 E HN -0.185 nan 8.360 nan 0.000 0.402 64 T N 5.627 120.239 114.554 0.097 0.000 2.829 64 T HA 0.153 3.855 4.350 -1.081 0.000 0.293 64 T C 0.725 175.531 174.700 0.175 0.000 0.970 64 T CA 0.393 62.564 62.100 0.119 0.000 1.168 64 T CB -0.165 68.761 68.868 0.097 0.000 0.911 64 T HN 0.661 nan 8.240 nan 0.000 0.535 65 L N 1.757 123.080 121.223 0.166 0.000 4.950 65 L HA -0.252 3.440 4.340 -1.081 0.000 0.413 65 L C 0.387 177.328 176.870 0.117 0.000 1.020 65 L CA 0.013 54.965 54.840 0.188 0.000 1.239 65 L CB -1.774 40.442 42.059 0.262 0.000 2.004 65 L HN 0.865 nan 8.230 nan 0.000 0.658 66 N N -1.494 117.243 118.700 0.062 0.000 2.688 66 N HA -0.117 3.975 4.740 -1.081 0.000 0.258 66 N C -1.940 173.482 175.510 -0.147 0.000 1.016 66 N CA 1.041 54.081 53.050 -0.016 0.000 0.747 66 N CB -0.933 37.578 38.487 0.040 0.000 0.895 66 N HN 0.425 nan 8.380 nan 0.000 0.543 67 P HA 0.152 nan 4.420 nan 0.000 0.272 67 P C 0.653 177.739 177.300 -0.356 0.000 1.230 67 P CA -0.146 62.600 63.100 -0.590 0.000 0.788 67 P CB 0.875 31.797 31.700 -1.297 0.000 0.949 68 I N 2.287 122.656 120.570 -0.334 0.000 2.371 68 I HA 0.267 3.789 4.170 -1.081 0.000 0.290 68 I C 0.591 176.546 176.117 -0.269 0.000 1.028 68 I CA -0.061 61.094 61.300 -0.242 0.000 1.345 68 I CB 0.064 37.946 38.000 -0.197 0.000 1.407 68 I HN 0.132 nan 8.210 nan 0.000 0.501 69 I N 5.524 125.992 120.570 -0.170 0.000 2.769 69 I HA 0.227 3.749 4.170 -1.081 0.000 0.298 69 I C -0.245 175.852 176.117 -0.034 0.000 1.128 69 I CA -0.791 60.441 61.300 -0.114 0.000 1.031 69 I CB 2.228 40.169 38.000 -0.099 0.000 1.235 69 I HN 0.536 nan 8.210 nan 0.000 0.423 70 Q N 3.311 123.130 119.800 0.031 0.000 2.311 70 Q HA 0.030 3.721 4.340 -1.081 0.000 0.272 70 Q C -0.592 175.383 176.000 -0.042 0.000 1.012 70 Q CA -0.088 55.707 55.803 -0.014 0.000 0.891 70 Q CB 0.895 29.608 28.738 -0.042 0.000 1.201 70 Q HN 0.448 nan 8.270 nan 0.000 0.391 71 D N 1.449 121.818 120.400 -0.052 0.000 2.368 71 D HA 0.135 4.127 4.640 -1.081 0.000 0.240 71 D C -0.816 175.456 176.300 -0.047 0.000 1.169 71 D CA 0.333 54.313 54.000 -0.033 0.000 0.906 71 D CB 0.840 41.632 40.800 -0.013 0.000 1.187 71 D HN 0.598 nan 8.370 nan 0.000 0.435 72 T N -1.097 113.444 114.554 -0.021 0.000 2.906 72 T HA 0.547 4.249 4.350 -1.081 0.000 0.295 72 T C -0.658 174.042 174.700 -0.000 0.000 1.061 72 T CA -1.128 60.964 62.100 -0.012 0.000 1.000 72 T CB 1.619 70.487 68.868 0.001 0.000 1.103 72 T HN 0.333 nan 8.240 nan 0.000 0.486 73 K N 1.387 121.791 120.400 0.007 0.000 2.413 73 K HA 0.367 4.039 4.320 -1.081 0.000 0.257 73 K C -0.257 176.353 176.600 0.017 0.000 0.946 73 K CA -0.796 55.497 56.287 0.010 0.000 0.823 73 K CB 0.524 33.029 32.500 0.008 0.000 1.109 73 K HN 0.599 nan 8.250 nan 0.000 0.427 74 K N 2.761 123.169 120.400 0.014 0.000 3.071 74 K HA -0.253 3.419 4.320 -1.081 0.000 0.262 74 K C 0.557 177.170 176.600 0.021 0.000 0.977 74 K CA 1.146 57.443 56.287 0.017 0.000 0.721 74 K CB -2.029 30.481 32.500 0.016 0.000 1.293 74 K HN 1.200 nan 8.250 nan 0.000 0.475 75 G N -0.784 108.029 108.800 0.021 0.000 2.225 75 G HA2 -0.346 2.966 3.960 -1.081 0.000 0.254 75 G HA3 -0.346 2.966 3.960 -1.081 0.000 0.254 75 G C 0.082 175.001 174.900 0.031 0.000 0.988 75 G CA 0.791 45.906 45.100 0.025 0.000 0.625 75 G HN 0.387 nan 8.290 nan 0.000 0.527 76 K N 0.072 120.494 120.400 0.036 0.000 2.118 76 K HA 0.671 4.342 4.320 -1.081 0.000 0.254 76 K C 0.737 177.363 176.600 0.043 0.000 0.961 76 K CA -0.953 55.366 56.287 0.053 0.000 0.876 76 K CB 1.443 33.984 32.500 0.069 0.000 1.077 76 K HN 0.147 nan 8.250 nan 0.000 0.440 77 L N 2.485 123.739 121.223 0.053 0.000 2.525 77 L HA 0.032 3.723 4.340 -1.081 0.000 0.278 77 L C 0.735 177.571 176.870 -0.058 0.000 1.218 77 L CA 0.327 55.143 54.840 -0.041 0.000 0.878 77 L CB -0.036 42.017 42.059 -0.010 0.000 1.127 77 L HN 0.484 nan 8.230 nan 0.000 0.492 78 R N 3.166 123.557 120.500 -0.181 0.000 2.312 78 R HA 0.495 4.187 4.340 -1.081 0.000 0.311 78 R C -1.537 174.599 176.300 -0.273 0.000 1.004 78 R CA -0.411 55.626 56.100 -0.105 0.000 0.902 78 R CB 0.717 30.987 30.300 -0.051 0.000 1.073 78 R HN 0.331 nan 8.270 nan 0.000 0.457 79 F N 3.317 123.308 119.950 0.069 0.000 2.529 79 F HA 0.306 4.185 4.527 -1.081 0.000 0.320 79 F C -0.123 175.736 175.800 0.099 0.000 1.118 79 F CA -0.856 57.202 58.000 0.097 0.000 0.915 79 F CB 2.064 41.117 39.000 0.088 0.000 1.161 79 F HN 0.137 nan 8.300 nan 0.000 0.445 80 V N 4.637 124.738 119.914 0.312 0.000 2.715 80 V HA 0.281 3.753 4.120 -1.081 0.000 0.299 80 V C 0.431 176.629 176.094 0.173 0.000 1.054 80 V CA -0.636 61.786 62.300 0.204 0.000 1.077 80 V CB 0.499 32.481 31.823 0.265 0.000 0.972 80 V HN 0.545 nan 8.190 nan 0.000 0.484 81 R N 2.745 123.262 120.500 0.028 0.000 2.528 81 R HA 0.328 4.020 4.340 -1.081 0.000 0.271 81 R C -0.174 176.205 176.300 0.133 0.000 1.056 81 R CA -0.790 55.349 56.100 0.065 0.000 1.117 81 R CB 0.183 30.349 30.300 -0.224 0.000 1.085 81 R HN 0.611 nan 8.270 nan 0.000 0.530 82 N N 0.575 119.459 118.700 0.306 0.000 2.452 82 N HA 0.051 4.142 4.740 -1.081 0.000 0.266 82 N C -0.643 175.156 175.510 0.481 0.000 1.175 82 N CA 0.191 53.476 53.050 0.392 0.000 0.945 82 N CB 0.517 39.204 38.487 0.333 0.000 1.063 82 N HN 0.342 nan 8.380 nan 0.000 0.472 83 C N 3.789 123.286 119.300 0.327 0.000 2.264 83 C HA 0.253 4.064 4.460 -1.081 0.000 0.322 83 C C 0.574 175.614 174.990 0.083 0.000 1.210 83 C CA -1.165 57.947 59.018 0.157 0.000 1.539 83 C CB -1.488 26.230 27.740 -0.038 0.000 2.167 83 C HN 0.652 nan 8.230 nan 0.000 0.463 84 F N 7.375 127.015 119.950 -0.518 0.000 2.593 84 F HA 0.186 4.067 4.527 -1.077 0.000 0.393 84 F C -1.222 174.187 175.800 -0.651 0.000 1.037 84 F CA -0.800 56.608 58.000 -0.986 0.000 1.195 84 F CB 0.897 38.641 39.000 -2.092 0.000 1.034 84 F HN 0.473 nan 8.300 nan 0.000 0.552 85 P HA 0.085 nan 4.420 nan 0.000 0.280 85 P C -0.762 176.266 177.300 -0.454 0.000 1.431 85 P CA 0.153 62.277 63.100 -1.628 0.000 1.058 85 P CB 0.194 31.066 31.700 -1.380 0.000 1.521 86 H N 0.135 119.320 119.070 0.191 0.000 2.488 86 H HA 0.282 4.202 4.556 -1.060 0.000 0.347 86 H C -0.294 175.340 175.328 0.511 0.000 1.174 86 H CA -0.093 56.176 56.048 0.367 0.000 1.307 86 H CB 1.143 31.139 29.762 0.389 0.000 1.517 86 H HN 0.167 nan 8.280 nan 0.000 0.554 87 H N 0.426 119.746 119.070 0.417 0.000 2.792 87 H HA 0.340 4.250 4.556 -1.077 0.000 0.298 87 H C 0.662 176.221 175.328 0.384 0.000 1.042 87 H CA 0.009 56.184 56.048 0.212 0.000 1.300 87 H CB 0.054 29.779 29.762 -0.062 0.000 1.431 87 H HN 0.996 nan 8.280 nan 0.000 0.496 88 G N 3.113 112.147 108.800 0.391 0.000 2.564 88 G HA2 -0.372 2.940 3.960 -1.081 0.000 0.273 88 G HA3 -0.372 2.940 3.960 -1.081 0.000 0.273 88 G C -0.796 174.352 174.900 0.413 0.000 1.242 88 G CA 0.162 45.462 45.100 0.333 0.000 0.951 88 G HN 0.620 nan 8.290 nan 0.000 0.564 89 Y N 0.655 121.016 120.300 0.102 0.000 2.397 89 Y HA 0.428 4.290 4.550 -1.145 0.000 0.335 89 Y C 1.863 177.486 175.900 -0.461 0.000 1.213 89 Y CA 0.604 58.495 58.100 -0.348 0.000 1.391 89 Y CB 0.793 39.029 38.460 -0.374 0.000 1.293 89 Y HN 0.609 nan 8.280 nan 0.000 0.557 90 I N -1.141 118.948 120.570 -0.801 0.000 3.941 90 I HA 0.349 3.870 4.170 -1.081 0.000 0.335 90 I C -0.729 174.841 176.117 -0.912 0.000 1.402 90 I CA -0.136 60.739 61.300 -0.709 0.000 1.112 90 I CB -0.168 37.411 38.000 -0.701 0.000 1.043 90 I HN 0.468 nan 8.210 nan 0.000 0.395 91 H N -0.788 118.038 119.070 -0.407 0.000 2.949 91 H HA 0.495 4.433 4.556 -1.029 0.000 0.356 91 H C -0.683 174.500 175.328 -0.242 0.000 1.212 91 H CA -1.074 54.792 56.048 -0.304 0.000 1.136 91 H CB 0.368 30.008 29.762 -0.203 0.000 1.869 91 H HN -0.062 nan 8.280 nan 0.000 0.556 92 N N 0.979 119.623 118.700 -0.094 0.000 2.475 92 N HA 0.051 4.143 4.740 -1.081 0.000 0.267 92 N C -1.166 174.300 175.510 -0.073 0.000 1.169 92 N CA 0.139 53.119 53.050 -0.117 0.000 0.947 92 N CB 0.565 38.966 38.487 -0.142 0.000 1.061 92 N HN 0.490 nan 8.380 nan 0.000 0.466 93 Y N 0.868 121.023 120.300 -0.242 0.000 2.376 93 Y HA 0.630 4.327 4.550 -1.421 0.000 0.340 93 Y C 0.391 176.129 175.900 -0.270 0.000 0.965 93 Y CA -0.281 57.667 58.100 -0.253 0.000 1.078 93 Y CB 1.151 39.420 38.460 -0.319 0.000 1.193 93 Y HN 0.595 nan 8.280 nan 0.000 0.452 94 G N 2.137 110.496 108.800 -0.736 0.000 2.635 94 G HA2 0.705 4.017 3.960 -1.081 0.000 0.194 94 G HA3 0.705 4.017 3.960 -1.081 0.000 0.194 94 G C -1.816 172.703 174.900 -0.635 0.000 1.198 94 G CA -0.237 44.553 45.100 -0.518 0.000 0.972 94 G HN 1.096 nan 8.290 nan 0.000 0.520 95 A N -1.464 121.069 122.820 -0.478 0.000 2.602 95 A HA 0.746 4.418 4.320 -1.081 0.000 0.290 95 A C -2.014 175.346 177.584 -0.374 0.000 1.114 95 A CA -0.595 51.151 52.037 -0.484 0.000 0.683 95 A CB 1.028 19.826 19.000 -0.337 0.000 1.281 95 A HN 0.737 nan 8.150 nan 0.000 0.416 96 F N 1.766 121.542 119.950 -0.289 0.000 2.411 96 F HA 0.482 4.386 4.527 -1.038 0.000 0.350 96 F C -1.700 173.956 175.800 -0.239 0.000 1.114 96 F CA -2.487 55.347 58.000 -0.276 0.000 1.135 96 F CB 1.040 39.842 39.000 -0.330 0.000 1.120 96 F HN 0.273 nan 8.300 nan 0.000 0.495 97 P HA 0.013 nan 4.420 nan 0.000 0.272 97 P C -0.838 176.314 177.300 -0.246 0.000 1.240 97 P CA -0.004 63.029 63.100 -0.112 0.000 0.791 97 P CB 0.657 32.277 31.700 -0.133 0.000 0.978 98 Q N -2.340 117.167 119.800 -0.488 0.000 2.468 98 Q HA -0.141 3.550 4.340 -1.081 0.000 0.289 98 Q C -0.151 175.535 176.000 -0.523 0.000 1.299 98 Q CA 0.975 55.902 55.803 -1.461 0.000 0.838 98 Q CB -2.569 25.373 28.738 -1.327 0.000 1.195 98 Q HN 0.804 nan 8.270 nan 0.000 0.456 99 T N -3.612 110.938 114.554 -0.007 0.000 2.896 99 T HA 0.731 4.433 4.350 -1.081 0.000 0.297 99 T C -1.492 173.575 174.700 0.612 0.000 1.108 99 T CA -0.824 61.472 62.100 0.326 0.000 1.004 99 T CB 2.384 71.379 68.868 0.212 0.000 1.159 99 T HN 0.321 nan 8.240 nan 0.000 0.499 100 W N 1.184 122.698 121.300 0.358 0.000 3.615 100 W HA 0.444 4.453 4.660 -1.084 0.000 0.319 100 W C -1.473 175.209 176.519 0.271 0.000 1.172 100 W CA -0.848 56.713 57.345 0.360 0.000 1.240 100 W CB 1.592 31.319 29.460 0.445 0.000 1.313 100 W HN 0.718 nan 8.180 nan 0.000 0.487 101 E N 3.810 124.049 120.200 0.065 0.000 1.893 101 E HA 0.017 3.719 4.350 -1.081 0.000 0.269 101 E C -0.278 176.094 176.600 -0.381 0.000 1.129 101 E CA -0.071 56.299 56.400 -0.050 0.000 0.904 101 E CB 0.530 30.194 29.700 -0.060 0.000 1.077 101 E HN 0.291 nan 8.360 nan 0.000 0.407 102 D N 4.219 124.447 120.400 -0.287 0.000 2.472 102 D HA -0.032 3.960 4.640 -1.081 0.000 0.248 102 D C -1.565 174.536 176.300 -0.332 0.000 1.174 102 D CA -1.599 51.990 54.000 -0.684 0.000 0.883 102 D CB 1.045 41.633 40.800 -0.353 0.000 1.149 102 D HN 0.128 nan 8.370 nan 0.000 0.488 103 P HA 0.056 nan 4.420 nan 0.000 0.255 103 P C 0.229 177.473 177.300 -0.094 0.000 1.248 103 P CA 0.143 63.131 63.100 -0.186 0.000 0.807 103 P CB 0.473 32.089 31.700 -0.140 0.000 1.150 104 N N 0.090 118.720 118.700 -0.117 0.000 2.280 104 N HA 0.076 4.168 4.740 -1.081 0.000 0.192 104 N C 0.578 176.066 175.510 -0.035 0.000 1.109 104 N CA 0.328 53.354 53.050 -0.040 0.000 0.855 104 N CB 0.984 39.468 38.487 -0.003 0.000 0.974 104 N HN 0.168 nan 8.380 nan 0.000 0.482 105 V N -2.736 117.145 119.914 -0.055 0.000 3.040 105 V HA 0.572 4.044 4.120 -1.081 0.000 0.312 105 V C 0.056 176.138 176.094 -0.020 0.000 1.115 105 V CA -1.175 61.085 62.300 -0.066 0.000 0.998 105 V CB 1.868 33.608 31.823 -0.139 0.000 1.042 105 V HN -0.066 nan 8.190 nan 0.000 0.433 106 S N 1.858 117.553 115.700 -0.007 0.000 2.489 106 S HA 0.404 4.226 4.470 -1.081 0.000 0.277 106 S C -0.097 174.537 174.600 0.056 0.000 1.230 106 S CA -0.462 57.773 58.200 0.059 0.000 1.053 106 S CB -0.188 63.029 63.200 0.029 0.000 0.955 106 S HN 0.893 nan 8.310 nan 0.000 0.488 107 H N 5.531 124.607 119.070 0.010 0.000 2.610 107 H HA 0.196 4.110 4.556 -1.070 0.000 0.336 107 H C -1.421 173.948 175.328 0.068 0.000 1.087 107 H CA -1.721 54.367 56.048 0.067 0.000 1.405 107 H CB 1.281 31.110 29.762 0.113 0.000 1.460 107 H HN 0.606 nan 8.280 nan 0.000 0.538 108 P HA -0.091 nan 4.420 nan 0.000 0.221 108 P C 0.685 178.080 177.300 0.157 0.000 1.150 108 P CA 0.936 64.115 63.100 0.132 0.000 0.800 108 P CB 0.471 32.239 31.700 0.113 0.000 0.787 109 E N -0.185 120.168 120.200 0.256 0.000 2.152 109 E HA -0.076 3.625 4.350 -1.081 0.000 0.192 109 E C 1.844 178.420 176.600 -0.040 0.000 0.983 109 E CA 1.932 58.488 56.400 0.259 0.000 0.818 109 E CB -0.696 29.380 29.700 0.627 0.000 0.758 109 E HN 0.391 nan 8.360 nan 0.000 0.467 110 T N -2.944 111.572 114.554 -0.063 0.000 2.985 110 T HA 0.146 3.848 4.350 -1.081 0.000 0.254 110 T C 0.254 174.889 174.700 -0.109 0.000 1.021 110 T CA -0.469 61.517 62.100 -0.191 0.000 0.957 110 T CB 0.289 68.977 68.868 -0.300 0.000 1.047 110 T HN -0.174 nan 8.240 nan 0.000 0.511 111 K N 1.136 121.522 120.400 -0.023 0.000 3.150 111 K HA -0.076 3.596 4.320 -1.081 0.000 0.267 111 K C -0.106 176.479 176.600 -0.025 0.000 1.028 111 K CA 0.861 57.141 56.287 -0.012 0.000 0.753 111 K CB -2.622 29.859 32.500 -0.031 0.000 1.288 111 K HN 0.903 nan 8.250 nan 0.000 0.473 112 A N -0.780 122.035 122.820 -0.009 0.000 2.594 112 A HA 0.656 4.327 4.320 -1.081 0.000 0.295 112 A C 0.144 177.744 177.584 0.027 0.000 1.071 112 A CA -0.392 51.625 52.037 -0.033 0.000 0.685 112 A CB 1.524 20.457 19.000 -0.112 0.000 1.285 112 A HN 0.468 nan 8.150 nan 0.000 0.405 113 V N 0.326 120.251 119.914 0.017 0.000 3.096 113 V HA 0.648 4.119 4.120 -1.081 0.000 0.306 113 V C 0.932 176.982 176.094 -0.074 0.000 1.088 113 V CA 0.160 62.497 62.300 0.061 0.000 1.129 113 V CB 0.293 32.119 31.823 0.005 0.000 1.014 113 V HN 1.599 nan 8.190 nan 0.000 0.486 114 G N 1.270 110.033 108.800 -0.062 0.000 2.606 114 G HA2 0.277 3.589 3.960 -1.081 0.000 0.252 114 G HA3 0.277 3.589 3.960 -1.081 0.000 0.252 114 G C 0.479 175.278 174.900 -0.167 0.000 1.206 114 G CA 0.303 45.250 45.100 -0.255 0.000 0.861 114 G HN 1.103 nan 8.290 nan 0.000 0.561 115 D N -0.883 119.425 120.400 -0.153 0.000 2.349 115 D HA -0.066 3.926 4.640 -1.081 0.000 0.224 115 D C 1.010 177.298 176.300 -0.021 0.000 1.029 115 D CA -0.013 53.940 54.000 -0.078 0.000 0.879 115 D CB -0.194 40.568 40.800 -0.064 0.000 0.906 115 D HN 0.400 nan 8.370 nan 0.000 0.528 116 N N -0.172 118.485 118.700 -0.071 0.000 2.878 116 N HA -0.150 3.942 4.740 -1.081 0.000 0.247 116 N C -1.357 174.353 175.510 0.334 0.000 1.021 116 N CA 1.133 54.235 53.050 0.087 0.000 0.873 116 N CB -0.943 37.664 38.487 0.200 0.000 1.128 116 N HN 0.306 nan 8.380 nan 0.000 0.571 117 D N -1.235 119.289 120.400 0.207 0.000 2.493 117 D HA 0.506 4.498 4.640 -1.081 0.000 0.239 117 D C -2.475 173.930 176.300 0.175 0.000 1.049 117 D CA -1.372 52.736 54.000 0.181 0.000 1.008 117 D CB 1.119 41.938 40.800 0.032 0.000 1.398 117 D HN -0.099 nan 8.370 nan 0.000 0.513 118 P HA 0.072 nan 4.420 nan 0.000 0.267 118 P C 0.098 177.382 177.300 -0.026 0.000 1.201 118 P CA -0.079 63.013 63.100 -0.013 0.000 0.775 118 P CB 0.599 32.138 31.700 -0.268 0.000 0.854 119 I N 2.393 122.968 120.570 0.008 0.000 2.710 119 I HA -0.017 3.505 4.170 -1.081 0.000 0.286 119 I C 0.195 176.158 176.117 -0.257 0.000 1.181 119 I CA 0.320 61.584 61.300 -0.060 0.000 1.430 119 I CB 0.278 38.273 38.000 -0.008 0.000 1.367 119 I HN 0.249 nan 8.210 nan 0.000 0.577 120 D N 6.489 126.719 120.400 -0.282 0.000 2.253 120 D HA 0.406 4.397 4.640 -1.081 0.000 0.249 120 D C -0.709 175.212 176.300 -0.631 0.000 1.049 120 D CA -0.082 53.626 54.000 -0.487 0.000 0.929 120 D CB 2.070 42.646 40.800 -0.373 0.000 1.176 120 D HN 0.148 nan 8.370 nan 0.000 0.437 121 V N 1.995 121.420 119.914 -0.814 0.000 2.588 121 V HA 0.325 3.797 4.120 -1.081 0.000 0.304 121 V C -0.156 175.543 176.094 -0.659 0.000 1.042 121 V CA -0.814 61.013 62.300 -0.789 0.000 0.877 121 V CB 1.937 33.142 31.823 -1.030 0.000 0.996 121 V HN 0.317 nan 8.190 nan 0.000 0.425 122 L N 4.068 124.984 121.223 -0.511 0.000 2.277 122 L HA 0.547 4.239 4.340 -1.081 0.000 0.284 122 L C 0.112 176.789 176.870 -0.322 0.000 1.028 122 L CA -0.210 54.366 54.840 -0.441 0.000 0.835 122 L CB 1.238 42.902 42.059 -0.659 0.000 1.215 122 L HN 0.610 nan 8.230 nan 0.000 0.425 123 E N 4.904 124.966 120.200 -0.231 0.000 2.109 123 E HA 0.171 3.872 4.350 -1.081 0.000 0.278 123 E C 0.430 176.940 176.600 -0.150 0.000 0.954 123 E CA -0.387 55.902 56.400 -0.185 0.000 0.779 123 E CB 1.653 31.251 29.700 -0.169 0.000 1.093 123 E HN 0.707 nan 8.360 nan 0.000 0.401 124 I N 1.586 122.041 120.570 -0.192 0.000 3.875 124 I HA 0.381 3.903 4.170 -1.081 0.000 0.329 124 I C 0.838 176.853 176.117 -0.169 0.000 1.295 124 I CA -0.581 60.570 61.300 -0.248 0.000 1.129 124 I CB 0.348 38.032 38.000 -0.527 0.000 1.008 124 I HN 0.268 nan 8.210 nan 0.000 0.413 125 G N 1.944 110.705 108.800 -0.065 0.000 2.651 125 G HA2 0.115 3.427 3.960 -1.081 0.000 0.260 125 G HA3 0.115 3.427 3.960 -1.081 0.000 0.260 125 G C 0.755 175.697 174.900 0.070 0.000 1.216 125 G CA 0.174 45.313 45.100 0.064 0.000 0.913 125 G HN 0.608 nan 8.290 nan 0.000 0.535 126 E N -1.289 118.971 120.200 0.100 0.000 2.216 126 E HA -0.039 3.662 4.350 -1.081 0.000 0.192 126 E C 0.511 177.132 176.600 0.035 0.000 0.988 126 E CA 0.735 57.182 56.400 0.078 0.000 0.834 126 E CB -0.166 29.587 29.700 0.087 0.000 0.772 126 E HN 0.227 nan 8.360 nan 0.000 0.479 127 T N 2.326 116.896 114.554 0.027 0.000 2.761 127 T HA 0.281 3.983 4.350 -1.081 0.000 0.296 127 T C 0.294 174.992 174.700 -0.003 0.000 0.934 127 T CA -0.405 61.713 62.100 0.030 0.000 1.091 127 T CB 0.687 69.581 68.868 0.043 0.000 0.896 127 T HN 0.100 nan 8.240 nan 0.000 0.515 128 I N 3.255 123.830 120.570 0.007 0.000 2.598 128 I HA 0.229 3.750 4.170 -1.081 0.000 0.284 128 I C 1.096 177.230 176.117 0.029 0.000 1.140 128 I CA -0.294 60.995 61.300 -0.018 0.000 1.420 128 I CB 0.389 38.413 38.000 0.040 0.000 1.387 128 I HN 0.673 nan 8.210 nan 0.000 0.553 129 A N 7.125 129.939 122.820 -0.010 0.000 2.250 129 A HA 0.622 4.294 4.320 -1.081 0.000 0.283 129 A C -0.749 176.890 177.584 0.092 0.000 1.206 129 A CA -0.132 51.902 52.037 -0.006 0.000 0.840 129 A CB 0.515 19.441 19.000 -0.124 0.000 1.220 129 A HN 0.701 nan 8.150 nan 0.000 0.505 130 Y N -3.109 117.185 120.300 -0.011 0.000 2.576 130 Y HA 0.649 4.554 4.550 -1.075 0.000 0.346 130 Y C -0.009 175.889 175.900 -0.002 0.000 1.018 130 Y CA -1.013 57.090 58.100 0.006 0.000 1.050 130 Y CB 0.443 38.917 38.460 0.024 0.000 1.280 130 Y HN 0.440 nan 8.280 nan 0.000 0.474 131 T N 2.469 117.121 114.554 0.163 0.000 2.867 131 T HA 0.371 4.073 4.350 -1.081 0.000 0.297 131 T C 1.126 175.870 174.700 0.072 0.000 0.989 131 T CA 1.591 63.733 62.100 0.070 0.000 1.159 131 T CB 0.037 68.991 68.868 0.143 0.000 0.928 131 T HN 1.474 nan 8.240 nan 0.000 0.538 132 G N 2.835 111.596 108.800 -0.066 0.000 2.195 132 G HA2 -0.254 3.058 3.960 -1.081 0.000 0.246 132 G HA3 -0.254 3.058 3.960 -1.081 0.000 0.246 132 G C 0.149 174.968 174.900 -0.135 0.000 0.984 132 G CA 0.196 45.263 45.100 -0.056 0.000 0.633 132 G HN 0.820 nan 8.290 nan 0.000 0.525 133 Q N 0.512 120.049 119.800 -0.439 0.000 2.330 133 Q HA 0.425 4.117 4.340 -1.081 0.000 0.279 133 Q C -0.079 175.718 176.000 -0.337 0.000 1.024 133 Q CA 0.016 55.403 55.803 -0.692 0.000 0.900 133 Q CB 0.726 28.695 28.738 -1.281 0.000 1.221 133 Q HN 0.265 nan 8.270 nan 0.000 0.396 134 V N 5.838 125.631 119.914 -0.200 0.000 2.347 134 V HA 0.327 3.799 4.120 -1.081 0.000 0.280 134 V C -0.278 175.760 176.094 -0.092 0.000 1.021 134 V CA -0.366 61.830 62.300 -0.174 0.000 0.847 134 V CB 1.071 32.741 31.823 -0.255 0.000 0.990 134 V HN 0.804 nan 8.190 nan 0.000 0.444 135 K N 3.789 124.137 120.400 -0.088 0.000 2.350 135 K HA 0.844 4.515 4.320 -1.081 0.000 0.241 135 K C -1.216 175.385 176.600 0.003 0.000 0.994 135 K CA -1.201 55.064 56.287 -0.036 0.000 0.839 135 K CB 2.003 34.468 32.500 -0.059 0.000 1.244 135 K HN 0.299 nan 8.250 nan 0.000 0.443 136 Q N 1.065 120.878 119.800 0.022 0.000 2.325 136 Q HA 0.397 4.089 4.340 -1.081 0.000 0.262 136 Q C -0.842 175.187 176.000 0.049 0.000 0.968 136 Q CA -0.687 55.139 55.803 0.038 0.000 0.877 136 Q CB 1.968 30.722 28.738 0.027 0.000 1.253 136 Q HN 0.563 nan 8.270 nan 0.000 0.448 137 V N -0.789 119.184 119.914 0.098 0.000 3.102 137 V HA 0.761 4.232 4.120 -1.081 0.000 0.312 137 V C -1.150 175.047 176.094 0.171 0.000 1.135 137 V CA -1.229 61.141 62.300 0.115 0.000 1.022 137 V CB 2.190 34.091 31.823 0.130 0.000 1.056 137 V HN 0.724 nan 8.190 nan 0.000 0.436 138 K N 2.279 122.760 120.400 0.134 0.000 2.182 138 K HA 0.873 4.545 4.320 -1.081 0.000 0.262 138 K C -0.284 176.422 176.600 0.177 0.000 0.957 138 K CA -0.277 56.107 56.287 0.162 0.000 0.842 138 K CB 2.137 34.688 32.500 0.084 0.000 1.099 138 K HN 1.202 nan 8.250 nan 0.000 0.438 139 A N 3.698 126.669 122.820 0.251 0.000 2.363 139 A HA 0.339 4.010 4.320 -1.081 0.000 0.270 139 A C 0.511 178.147 177.584 0.086 0.000 1.121 139 A CA -0.712 51.416 52.037 0.151 0.000 0.800 139 A CB 0.013 19.104 19.000 0.150 0.000 1.052 139 A HN 0.891 nan 8.150 nan 0.000 0.493 140 L N 1.842 123.084 121.223 0.030 0.000 2.717 140 L HA 0.439 4.131 4.340 -1.081 0.000 0.239 140 L C 1.116 177.993 176.870 0.012 0.000 1.086 140 L CA 0.659 55.512 54.840 0.023 0.000 0.897 140 L CB 0.349 42.408 42.059 0.000 0.000 1.214 140 L HN 0.895 nan 8.230 nan 0.000 0.508 141 G N -0.125 108.671 108.800 -0.006 0.000 2.340 141 G HA2 0.477 3.789 3.960 -1.081 0.000 0.299 141 G HA3 0.477 3.789 3.960 -1.081 0.000 0.299 141 G C -2.184 172.707 174.900 -0.016 0.000 1.291 141 G CA -0.328 44.766 45.100 -0.009 0.000 0.841 141 G HN -0.132 nan 8.290 nan 0.000 0.500 142 I N -0.698 119.876 120.570 0.008 0.000 2.785 142 I HA 0.622 4.144 4.170 -1.081 0.000 0.293 142 I C -1.321 174.900 176.117 0.174 0.000 1.446 142 I CA -1.015 60.328 61.300 0.073 0.000 1.028 142 I CB 2.028 40.068 38.000 0.066 0.000 1.349 142 I HN 0.612 nan 8.210 nan 0.000 0.438 143 M N 6.093 125.845 119.600 0.254 0.000 2.393 143 M HA 0.550 4.381 4.480 -1.081 0.000 0.316 143 M C -0.210 176.328 176.300 0.398 0.000 1.087 143 M CA -0.695 54.791 55.300 0.310 0.000 0.937 143 M CB 2.088 34.830 32.600 0.237 0.000 1.668 143 M HN 0.636 nan 8.290 nan 0.000 0.438 144 A N 3.547 126.559 122.820 0.320 0.000 3.004 144 A HA 0.431 4.103 4.320 -1.081 0.000 0.286 144 A C -0.602 176.804 177.584 -0.296 0.000 1.632 144 A CA -0.422 51.452 52.037 -0.270 0.000 1.339 144 A CB -0.590 18.223 19.000 -0.311 0.000 1.136 144 A HN 0.716 nan 8.150 nan 0.000 0.577 145 L N 2.470 123.437 121.223 -0.427 0.000 2.380 145 L HA 0.339 4.031 4.340 -1.081 0.000 0.273 145 L C -0.511 176.000 176.870 -0.598 0.000 1.138 145 L CA -0.082 54.267 54.840 -0.819 0.000 0.832 145 L CB 0.655 42.256 42.059 -0.764 0.000 1.124 145 L HN 0.390 nan 8.230 nan 0.000 0.454 146 L N 5.210 126.110 121.223 -0.538 0.000 2.297 146 L HA 0.324 4.015 4.340 -1.081 0.000 0.277 146 L C -0.633 176.069 176.870 -0.280 0.000 1.040 146 L CA -0.156 54.468 54.840 -0.360 0.000 0.867 146 L CB 0.558 42.448 42.059 -0.282 0.000 1.244 146 L HN 0.635 nan 8.230 nan 0.000 0.433 147 D N 4.323 124.592 120.400 -0.219 0.000 2.412 147 D HA 0.166 4.158 4.640 -1.081 0.000 0.224 147 D C 0.340 176.582 176.300 -0.096 0.000 1.093 147 D CA 0.032 53.962 54.000 -0.116 0.000 0.850 147 D CB 0.575 41.353 40.800 -0.037 0.000 1.046 147 D HN 0.528 nan 8.370 nan 0.000 0.507 148 E N 2.281 122.423 120.200 -0.096 0.000 2.389 148 E HA -0.236 3.465 4.350 -1.081 0.000 0.243 148 E C 0.807 177.354 176.600 -0.088 0.000 1.154 148 E CA 0.522 56.870 56.400 -0.087 0.000 0.723 148 E CB -1.406 28.249 29.700 -0.075 0.000 1.261 148 E HN 0.890 nan 8.360 nan 0.000 0.390 149 G N -0.142 108.594 108.800 -0.106 0.000 2.179 149 G HA2 -0.335 2.976 3.960 -1.081 0.000 0.260 149 G HA3 -0.335 2.976 3.960 -1.081 0.000 0.260 149 G C -0.041 174.786 174.900 -0.121 0.000 0.977 149 G CA 0.702 45.739 45.100 -0.105 0.000 0.641 149 G HN 0.389 nan 8.290 nan 0.000 0.533 150 E N 0.334 120.450 120.200 -0.140 0.000 2.227 150 E HA 0.497 4.199 4.350 -1.081 0.000 0.268 150 E C -0.320 176.134 176.600 -0.243 0.000 0.907 150 E CA -0.666 55.638 56.400 -0.160 0.000 0.786 150 E CB 1.250 30.877 29.700 -0.122 0.000 1.191 150 E HN 0.066 nan 8.360 nan 0.000 0.411 151 T N 1.927 116.295 114.554 -0.310 0.000 2.829 151 T HA 0.032 3.734 4.350 -1.081 0.000 0.293 151 T C -0.266 174.195 174.700 -0.399 0.000 0.970 151 T CA 0.528 62.348 62.100 -0.466 0.000 1.168 151 T CB -0.065 68.408 68.868 -0.658 0.000 0.911 151 T HN 0.362 nan 8.240 nan 0.000 0.535 152 D N 3.076 123.223 120.400 -0.421 0.000 3.060 152 D HA 0.182 4.173 4.640 -1.081 0.000 0.326 152 D C -0.584 175.593 176.300 -0.205 0.000 1.253 152 D CA -0.663 53.193 54.000 -0.240 0.000 0.737 152 D CB 0.015 40.699 40.800 -0.193 0.000 1.260 152 D HN 0.505 nan 8.370 nan 0.000 0.542 153 W N 1.862 123.066 121.300 -0.159 0.000 2.364 153 W HA 0.063 4.056 4.660 -1.113 0.000 0.343 153 W C 0.953 177.352 176.519 -0.199 0.000 1.237 153 W CA 0.012 57.284 57.345 -0.122 0.000 1.319 153 W CB 0.650 30.073 29.460 -0.062 0.000 1.179 153 W HN -0.133 nan 8.180 nan 0.000 0.578 154 K N 3.010 123.445 120.400 0.058 0.000 2.507 154 K HA 0.340 4.012 4.320 -1.081 0.000 0.253 154 K C -0.921 175.607 176.600 -0.120 0.000 0.969 154 K CA -0.857 55.334 56.287 -0.160 0.000 0.908 154 K CB 1.203 33.505 32.500 -0.329 0.000 1.127 154 K HN 0.175 nan 8.250 nan 0.000 0.437 155 V N 4.336 124.115 119.914 -0.226 0.000 2.614 155 V HA 0.177 3.649 4.120 -1.081 0.000 0.291 155 V C 0.617 176.555 176.094 -0.260 0.000 1.049 155 V CA -0.517 61.649 62.300 -0.223 0.000 1.038 155 V CB 0.717 32.338 31.823 -0.338 0.000 0.980 155 V HN 0.470 nan 8.190 nan 0.000 0.481 156 I N 4.328 124.792 120.570 -0.176 0.000 2.331 156 I HA 0.713 4.235 4.170 -1.081 0.000 0.292 156 I C 0.407 176.435 176.117 -0.148 0.000 0.998 156 I CA 0.081 61.270 61.300 -0.185 0.000 1.267 156 I CB 0.696 38.617 38.000 -0.132 0.000 1.386 156 I HN 0.771 nan 8.210 nan 0.000 0.476 157 A N 6.704 129.421 122.820 -0.171 0.000 2.583 157 A HA 0.917 4.588 4.320 -1.081 0.000 0.289 157 A C -1.443 176.079 177.584 -0.102 0.000 1.151 157 A CA -0.544 51.437 52.037 -0.094 0.000 0.695 157 A CB 2.245 21.199 19.000 -0.077 0.000 1.290 157 A HN 0.590 nan 8.150 nan 0.000 0.419 158 I N 0.041 120.586 120.570 -0.041 0.000 2.656 158 I HA 0.381 3.903 4.170 -1.081 0.000 0.292 158 I C -1.084 175.032 176.117 -0.002 0.000 1.144 158 I CA -0.305 60.970 61.300 -0.041 0.000 1.038 158 I CB 1.935 39.921 38.000 -0.022 0.000 1.244 158 I HN 0.704 nan 8.210 nan 0.000 0.420 159 D N 6.452 126.846 120.400 -0.010 0.000 2.493 159 D HA 0.038 4.030 4.640 -1.081 0.000 0.240 159 D C 1.489 177.799 176.300 0.016 0.000 1.142 159 D CA 0.308 54.310 54.000 0.004 0.000 0.872 159 D CB 0.903 41.700 40.800 -0.004 0.000 1.173 159 D HN 0.574 nan 8.370 nan 0.000 0.467 160 I N 1.193 121.774 120.570 0.020 0.000 2.614 160 I HA -0.172 3.350 4.170 -1.081 0.000 0.258 160 I C 1.107 177.232 176.117 0.013 0.000 1.189 160 I CA 0.561 61.871 61.300 0.016 0.000 1.462 160 I CB -0.230 37.778 38.000 0.014 0.000 1.092 160 I HN 0.112 nan 8.210 nan 0.000 0.442 161 N N 1.288 119.998 118.700 0.016 0.000 2.494 161 N HA -0.044 4.047 4.740 -1.081 0.000 0.182 161 N C 0.235 175.756 175.510 0.018 0.000 1.076 161 N CA 0.508 53.569 53.050 0.017 0.000 0.908 161 N CB -0.422 38.079 38.487 0.023 0.000 0.967 161 N HN 0.556 nan 8.380 nan 0.000 0.449 162 D N 0.552 120.964 120.400 0.021 0.000 2.449 162 D HA 0.013 4.005 4.640 -1.081 0.000 0.236 162 D C -1.415 174.893 176.300 0.013 0.000 1.149 162 D CA -1.297 52.720 54.000 0.028 0.000 0.878 162 D CB 1.469 42.298 40.800 0.048 0.000 1.198 162 D HN -0.047 nan 8.370 nan 0.000 0.446 163 P HA -0.089 nan 4.420 nan 0.000 0.218 163 P C 0.944 178.220 177.300 -0.040 0.000 1.148 163 P CA 0.956 64.050 63.100 -0.011 0.000 0.822 163 P CB 0.176 31.871 31.700 -0.009 0.000 0.784 164 L N -1.995 119.198 121.223 -0.049 0.000 2.591 164 L HA 0.145 3.836 4.340 -1.081 0.000 0.228 164 L C 2.171 178.987 176.870 -0.089 0.000 1.133 164 L CA 0.137 54.903 54.840 -0.124 0.000 0.880 164 L CB -0.617 41.360 42.059 -0.138 0.000 1.033 164 L HN -0.062 nan 8.230 nan 0.000 0.450 165 A N 1.425 124.229 122.820 -0.027 0.000 1.917 165 A HA -0.162 3.510 4.320 -1.081 0.000 0.219 165 A C -0.226 177.344 177.584 -0.024 0.000 1.182 165 A CA 1.713 53.744 52.037 -0.010 0.000 0.633 165 A CB -1.642 17.361 19.000 0.004 0.000 0.819 165 A HN 0.273 nan 8.150 nan 0.000 0.448 166 P HA -0.101 nan 4.420 nan 0.000 0.222 166 P C 1.026 178.302 177.300 -0.040 0.000 1.147 166 P CA 1.354 64.436 63.100 -0.029 0.000 0.790 166 P CB 0.004 31.688 31.700 -0.027 0.000 0.780 167 K N -1.304 119.040 120.400 -0.095 0.000 2.393 167 K HA 0.151 3.823 4.320 -1.081 0.000 0.193 167 K C 0.254 176.821 176.600 -0.055 0.000 1.026 167 K CA 0.114 56.331 56.287 -0.117 0.000 1.064 167 K CB 0.083 32.362 32.500 -0.367 0.000 0.833 167 K HN 0.164 nan 8.250 nan 0.000 0.521 168 L N 1.746 122.951 121.223 -0.030 0.000 2.277 168 L HA 0.259 3.951 4.340 -1.081 0.000 0.284 168 L C 0.383 177.286 176.870 0.055 0.000 1.028 168 L CA -0.441 54.432 54.840 0.054 0.000 0.835 168 L CB 0.957 43.062 42.059 0.075 0.000 1.215 168 L HN 0.077 nan 8.230 nan 0.000 0.425 169 N N 0.519 119.261 118.700 0.071 0.000 2.382 169 N HA 0.106 4.198 4.740 -1.081 0.000 0.200 169 N C -0.238 175.306 175.510 0.056 0.000 1.122 169 N CA 0.211 53.294 53.050 0.055 0.000 0.870 169 N CB 1.214 39.730 38.487 0.048 0.000 1.176 169 N HN 0.550 nan 8.380 nan 0.000 0.474 170 D N -0.705 119.734 120.400 0.065 0.000 2.664 170 D HA 0.206 4.198 4.640 -1.081 0.000 0.292 170 D C 0.600 176.935 176.300 0.057 0.000 1.214 170 D CA -0.668 53.364 54.000 0.053 0.000 0.932 170 D CB 1.515 42.343 40.800 0.046 0.000 1.420 170 D HN -0.241 nan 8.370 nan 0.000 0.471 171 I N 1.351 121.944 120.570 0.038 0.000 2.361 171 I HA -0.147 3.374 4.170 -1.081 0.000 0.251 171 I C 1.535 177.680 176.117 0.046 0.000 1.133 171 I CA 1.751 63.068 61.300 0.029 0.000 1.413 171 I CB -0.180 37.821 38.000 0.003 0.000 1.073 171 I HN 0.375 nan 8.210 nan 0.000 0.424 172 E N 0.483 120.710 120.200 0.045 0.000 2.204 172 E HA -0.201 3.501 4.350 -1.081 0.000 0.195 172 E C 1.762 178.412 176.600 0.084 0.000 0.990 172 E CA 1.305 57.734 56.400 0.048 0.000 0.821 172 E CB -0.367 29.354 29.700 0.035 0.000 0.750 172 E HN 0.508 nan 8.360 nan 0.000 0.477 173 D N -0.122 120.354 120.400 0.128 0.000 2.218 173 D HA -0.099 3.892 4.640 -1.081 0.000 0.204 173 D C 1.802 178.295 176.300 0.321 0.000 0.976 173 D CA 0.647 54.788 54.000 0.235 0.000 0.853 173 D CB -0.031 40.924 40.800 0.260 0.000 0.939 173 D HN 0.089 nan 8.370 nan 0.000 0.481 174 V N 0.854 120.906 119.914 0.229 0.000 2.427 174 V HA -0.191 3.281 4.120 -1.081 0.000 0.248 174 V C 2.389 178.651 176.094 0.280 0.000 1.051 174 V CA 1.372 63.840 62.300 0.280 0.000 1.048 174 V CB -0.327 31.544 31.823 0.079 0.000 0.666 174 V HN 0.053 nan 8.190 nan 0.000 0.456 175 E N 0.651 120.940 120.200 0.149 0.000 2.152 175 E HA -0.192 3.510 4.350 -1.081 0.000 0.192 175 E C 2.162 178.796 176.600 0.056 0.000 0.983 175 E CA 1.285 57.745 56.400 0.100 0.000 0.818 175 E CB -0.205 29.525 29.700 0.049 0.000 0.758 175 E HN 0.582 nan 8.360 nan 0.000 0.467 176 K N -1.149 119.256 120.400 0.009 0.000 2.025 176 K HA -0.136 3.535 4.320 -1.081 0.000 0.207 176 K C 1.491 177.894 176.600 -0.328 0.000 1.049 176 K CA 1.393 57.558 56.287 -0.204 0.000 0.933 176 K CB -0.192 32.102 32.500 -0.343 0.000 0.714 176 K HN 0.219 nan 8.250 nan 0.000 0.438 177 Y N -1.408 118.926 120.300 0.057 0.000 2.510 177 Y HA 0.122 4.022 4.550 -1.083 0.000 0.273 177 Y C 0.133 175.849 175.900 -0.307 0.000 1.119 177 Y CA -0.016 58.008 58.100 -0.127 0.000 1.286 177 Y CB 0.643 39.004 38.460 -0.165 0.000 1.061 177 Y HN -0.076 nan 8.280 nan 0.000 0.542 178 F N 1.170 121.203 119.950 0.139 0.000 2.597 178 F HA 0.351 4.239 4.527 -1.064 0.000 0.336 178 F C -2.567 173.269 175.800 0.060 0.000 1.432 178 F CA -3.106 54.952 58.000 0.096 0.000 1.120 178 F CB 0.232 39.289 39.000 0.095 0.000 1.253 178 F HN -0.209 nan 8.300 nan 0.000 0.546 179 P HA 0.153 nan 4.420 nan 0.000 0.263 179 P C 0.983 178.345 177.300 0.103 0.000 1.195 179 P CA 1.194 64.350 63.100 0.093 0.000 0.762 179 P CB 1.248 32.971 31.700 0.038 0.000 0.799 180 G N 2.428 111.282 108.800 0.091 0.000 2.234 180 G HA2 -0.323 2.989 3.960 -1.081 0.000 0.235 180 G HA3 -0.323 2.989 3.960 -1.081 0.000 0.235 180 G C 0.614 175.576 174.900 0.103 0.000 0.997 180 G CA 0.264 45.416 45.100 0.087 0.000 0.623 180 G HN 0.542 nan 8.290 nan 0.000 0.514 181 L N 0.949 122.248 121.223 0.128 0.000 2.027 181 L HA 0.341 4.033 4.340 -1.081 0.000 0.206 181 L C 2.691 179.616 176.870 0.092 0.000 1.074 181 L CA 2.487 57.397 54.840 0.117 0.000 0.745 181 L CB -0.516 41.629 42.059 0.143 0.000 0.898 181 L HN 0.401 nan 8.230 nan 0.000 0.433 182 L N -0.774 120.493 121.223 0.073 0.000 2.056 182 L HA -0.169 3.522 4.340 -1.081 0.000 0.207 182 L C 2.787 179.674 176.870 0.029 0.000 1.078 182 L CA 1.370 56.236 54.840 0.042 0.000 0.749 182 L CB -0.534 41.534 42.059 0.014 0.000 0.901 182 L HN 0.287 nan 8.230 nan 0.000 0.433 183 R N 0.312 120.833 120.500 0.034 0.000 2.096 183 R HA -0.177 3.515 4.340 -1.081 0.000 0.235 183 R C 2.284 178.622 176.300 0.063 0.000 1.127 183 R CA 1.424 57.541 56.100 0.028 0.000 0.968 183 R CB -0.190 30.133 30.300 0.039 0.000 0.861 183 R HN 0.350 nan 8.270 nan 0.000 0.440 184 A N -0.271 122.604 122.820 0.093 0.000 1.969 184 A HA -0.091 3.580 4.320 -1.081 0.000 0.218 184 A C 2.077 179.710 177.584 0.082 0.000 1.169 184 A CA 1.779 53.889 52.037 0.122 0.000 0.635 184 A CB -0.608 18.480 19.000 0.148 0.000 0.810 184 A HN 0.416 nan 8.150 nan 0.000 0.445 185 T N 0.521 115.145 114.554 0.117 0.000 2.746 185 T HA -0.168 3.534 4.350 -1.081 0.000 0.267 185 T C 1.994 176.884 174.700 0.316 0.000 1.039 185 T CA 1.305 63.557 62.100 0.254 0.000 1.142 185 T CB -0.439 68.610 68.868 0.302 0.000 0.866 185 T HN 0.680 nan 8.240 nan 0.000 0.444 186 N N 1.187 119.944 118.700 0.096 0.000 2.084 186 N HA -0.184 3.908 4.740 -1.081 0.000 0.190 186 N C 1.980 177.625 175.510 0.223 0.000 1.030 186 N CA 1.626 54.642 53.050 -0.056 0.000 0.849 186 N CB -0.121 38.202 38.487 -0.273 0.000 1.012 186 N HN 0.594 nan 8.380 nan 0.000 0.423 187 E N -0.575 119.728 120.200 0.172 0.000 2.072 187 E HA -0.199 3.503 4.350 -1.081 0.000 0.191 187 E C 1.969 178.685 176.600 0.194 0.000 0.985 187 E CA 0.851 57.363 56.400 0.186 0.000 0.801 187 E CB -0.445 29.363 29.700 0.179 0.000 0.750 187 E HN 0.479 nan 8.360 nan 0.000 0.452 188 W N 0.199 121.447 121.300 -0.086 0.000 2.333 188 W HA -0.231 3.765 4.660 -1.105 0.000 0.316 188 W C 1.827 178.202 176.519 -0.240 0.000 1.215 188 W CA 1.913 59.077 57.345 -0.303 0.000 1.278 188 W CB -0.412 28.668 29.460 -0.633 0.000 1.154 188 W HN 0.103 nan 8.180 nan 0.000 0.486 189 F N 0.215 120.447 119.950 0.470 0.000 2.407 189 F HA -0.046 4.619 4.527 0.230 0.000 0.299 189 F C 2.383 178.385 175.800 0.336 0.000 1.097 189 F CA 1.485 59.717 58.000 0.386 0.000 1.422 189 F CB -0.717 38.505 39.000 0.370 0.000 1.067 189 F HN -0.198 nan 8.300 nan 0.000 0.539 190 R N 0.468 121.229 120.500 0.434 0.000 2.066 190 R HA -0.068 3.624 4.340 -1.081 0.000 0.232 190 R C 2.147 178.514 176.300 0.112 0.000 1.131 190 R CA 1.887 58.147 56.100 0.266 0.000 0.955 190 R CB -0.563 29.884 30.300 0.245 0.000 0.851 190 R HN 0.408 nan 8.270 nan 0.000 0.432 191 I N -1.658 118.938 120.570 0.044 0.000 3.783 191 I HA 0.007 3.529 4.170 -1.081 0.000 0.310 191 I C 1.926 177.919 176.117 -0.206 0.000 1.274 191 I CA 0.112 61.367 61.300 -0.075 0.000 1.294 191 I CB -0.229 37.731 38.000 -0.067 0.000 1.051 191 I HN 0.108 nan 8.210 nan 0.000 0.435 192 Y N 2.015 121.989 120.300 -0.543 0.000 2.403 192 Y HA 0.056 4.006 4.550 -0.999 0.000 0.291 192 Y C 1.721 177.326 175.900 -0.491 0.000 1.143 192 Y CA 0.854 58.483 58.100 -0.785 0.000 1.257 192 Y CB -0.506 37.028 38.460 -1.542 0.000 0.984 192 Y HN 0.029 nan 8.280 nan 0.000 0.550 193 K N 0.464 120.392 120.400 -0.786 0.000 2.358 193 K HA 0.252 3.924 4.320 -1.081 0.000 0.197 193 K C 1.391 177.765 176.600 -0.376 0.000 1.025 193 K CA 0.006 55.916 56.287 -0.629 0.000 1.104 193 K CB 0.183 32.282 32.500 -0.668 0.000 0.855 193 K HN 0.384 nan 8.250 nan 0.000 0.531 194 I N 1.845 122.227 120.570 -0.314 0.000 2.208 194 I HA -0.198 3.324 4.170 -1.081 0.000 0.245 194 I C -0.972 174.998 176.117 -0.244 0.000 1.097 194 I CA 1.228 62.398 61.300 -0.218 0.000 1.363 194 I CB -0.857 37.054 38.000 -0.149 0.000 1.051 194 I HN 0.033 nan 8.210 nan 0.000 0.413 195 P HA -0.115 nan 4.420 nan 0.000 0.228 195 P C 0.547 177.629 177.300 -0.364 0.000 1.151 195 P CA 1.208 63.976 63.100 -0.554 0.000 0.770 195 P CB -0.067 30.916 31.700 -1.195 0.000 0.786 196 D N -1.795 118.438 120.400 -0.278 0.000 2.350 196 D HA 0.155 4.147 4.640 -1.081 0.000 0.213 196 D C 1.574 177.795 176.300 -0.133 0.000 1.031 196 D CA 0.792 54.678 54.000 -0.189 0.000 0.861 196 D CB -0.353 40.329 40.800 -0.196 0.000 0.926 196 D HN 0.103 nan 8.370 nan 0.000 0.520 197 G N 0.631 109.352 108.800 -0.131 0.000 2.141 197 G HA2 -0.237 3.074 3.960 -1.081 0.000 0.242 197 G HA3 -0.237 3.074 3.960 -1.081 0.000 0.242 197 G C 0.287 175.131 174.900 -0.094 0.000 0.982 197 G CA -0.135 44.913 45.100 -0.087 0.000 0.662 197 G HN 0.138 nan 8.290 nan 0.000 0.527 198 K N 0.366 120.689 120.400 -0.129 0.000 2.123 198 K HA 0.616 4.287 4.320 -1.081 0.000 0.248 198 K C -2.233 174.297 176.600 -0.116 0.000 0.969 198 K CA -1.922 54.291 56.287 -0.124 0.000 0.882 198 K CB 1.299 33.703 32.500 -0.160 0.000 1.080 198 K HN 0.069 nan 8.250 nan 0.000 0.441 199 P HA 0.071 nan 4.420 nan 0.000 0.274 199 P C -0.518 176.730 177.300 -0.086 0.000 1.260 199 P CA -0.358 62.697 63.100 -0.076 0.000 0.793 199 P CB 0.430 32.093 31.700 -0.061 0.000 1.048 200 E N 0.958 121.123 120.200 -0.058 0.000 2.344 200 E HA 0.040 3.742 4.350 -1.081 0.000 0.270 200 E C 0.124 176.704 176.600 -0.034 0.000 1.021 200 E CA -0.378 55.998 56.400 -0.039 0.000 0.887 200 E CB 0.219 29.915 29.700 -0.008 0.000 0.997 200 E HN 0.278 nan 8.360 nan 0.000 0.429 201 N N 2.449 121.134 118.700 -0.025 0.000 2.285 201 N HA 0.109 4.200 4.740 -1.081 0.000 0.262 201 N C -0.312 175.177 175.510 -0.035 0.000 1.299 201 N CA 0.084 53.102 53.050 -0.053 0.000 0.930 201 N CB 0.560 39.011 38.487 -0.061 0.000 1.157 201 N HN 0.524 nan 8.380 nan 0.000 0.532 202 Q N -0.639 119.091 119.800 -0.116 0.000 2.553 202 Q HA 0.531 4.223 4.340 -1.081 0.000 0.293 202 Q C -1.511 174.368 176.000 -0.203 0.000 1.038 202 Q CA -0.660 55.119 55.803 -0.039 0.000 0.777 202 Q CB 1.415 30.139 28.738 -0.024 0.000 1.487 202 Q HN 0.345 nan 8.270 nan 0.000 0.426 203 F N 0.166 120.082 119.950 -0.057 0.000 2.561 203 F HA 0.722 4.575 4.527 -1.125 0.000 0.321 203 F C 0.238 175.945 175.800 -0.155 0.000 1.065 203 F CA -0.709 57.233 58.000 -0.097 0.000 0.934 203 F CB 2.024 41.005 39.000 -0.031 0.000 1.215 203 F HN 0.796 nan 8.300 nan 0.000 0.471 204 A N 0.865 123.631 122.820 -0.090 0.000 2.272 204 A HA 0.594 4.266 4.320 -1.081 0.000 0.275 204 A C -0.431 177.027 177.584 -0.210 0.000 1.096 204 A CA -0.391 51.440 52.037 -0.343 0.000 0.822 204 A CB -0.292 18.264 19.000 -0.740 0.000 1.088 204 A HN 0.846 nan 8.150 nan 0.000 0.495 205 F N -0.724 119.241 119.950 0.026 0.000 3.084 205 F HA -0.245 3.627 4.527 -1.091 0.000 0.286 205 F C 1.170 176.976 175.800 0.009 0.000 0.855 205 F CA 0.975 58.984 58.000 0.015 0.000 1.091 205 F CB -2.556 36.440 39.000 -0.007 0.000 1.177 205 F HN 0.716 nan 8.300 nan 0.000 0.542 206 S N -1.685 114.085 115.700 0.117 0.000 3.521 206 S HA -0.017 3.804 4.470 -1.081 0.000 0.328 206 S C 1.612 176.239 174.600 0.046 0.000 1.165 206 S CA 1.196 59.443 58.200 0.079 0.000 0.941 206 S CB -1.512 61.725 63.200 0.062 0.000 0.951 206 S HN 2.316 nan 8.310 nan 0.000 0.539 207 G N 0.258 109.093 108.800 0.059 0.000 2.179 207 G HA2 -0.332 2.979 3.960 -1.081 0.000 0.260 207 G HA3 -0.332 2.979 3.960 -1.081 0.000 0.260 207 G C -0.201 174.614 174.900 -0.142 0.000 0.977 207 G CA 0.563 45.543 45.100 -0.200 0.000 0.641 207 G HN 0.886 nan 8.290 nan 0.000 0.533 208 E N 0.751 120.957 120.200 0.010 0.000 2.481 208 E HA 0.399 4.101 4.350 -1.081 0.000 0.263 208 E C 0.709 177.287 176.600 -0.036 0.000 0.992 208 E CA 0.257 56.647 56.400 -0.016 0.000 0.938 208 E CB 0.312 30.009 29.700 -0.005 0.000 0.933 208 E HN 0.870 nan 8.360 nan 0.000 0.453 209 A N 5.864 128.644 122.820 -0.066 0.000 2.294 209 A HA 0.214 3.885 4.320 -1.081 0.000 0.316 209 A C -0.269 177.252 177.584 -0.104 0.000 1.359 209 A CA -0.720 51.283 52.037 -0.057 0.000 0.956 209 A CB 0.454 19.427 19.000 -0.046 0.000 1.155 209 A HN 0.467 nan 8.150 nan 0.000 0.544 210 K N 1.776 122.071 120.400 -0.174 0.000 2.230 210 K HA 0.075 3.747 4.320 -1.081 0.000 0.253 210 K C 0.523 177.053 176.600 -0.117 0.000 1.008 210 K CA -0.199 55.912 56.287 -0.295 0.000 0.910 210 K CB 0.524 32.589 32.500 -0.726 0.000 0.994 210 K HN 0.928 nan 8.250 nan 0.000 0.495 211 N N 0.119 118.780 118.700 -0.065 0.000 2.366 211 N HA 0.016 4.108 4.740 -1.081 0.000 0.277 211 N C 0.744 176.282 175.510 0.046 0.000 1.275 211 N CA -0.193 52.859 53.050 0.004 0.000 0.964 211 N CB 0.436 38.929 38.487 0.010 0.000 1.167 211 N HN 0.467 nan 8.380 nan 0.000 0.568 212 K N -0.080 120.347 120.400 0.045 0.000 2.032 212 K HA -0.216 3.456 4.320 -1.081 0.000 0.209 212 K C 1.685 178.324 176.600 0.065 0.000 1.048 212 K CA 1.518 57.839 56.287 0.056 0.000 0.927 212 K CB -0.154 32.379 32.500 0.055 0.000 0.712 212 K HN 0.612 nan 8.250 nan 0.000 0.441 213 K N -0.482 119.956 120.400 0.062 0.000 2.063 213 K HA -0.225 3.446 4.320 -1.081 0.000 0.208 213 K C 2.140 178.768 176.600 0.048 0.000 1.048 213 K CA 1.594 57.910 56.287 0.048 0.000 0.928 213 K CB -0.294 32.230 32.500 0.040 0.000 0.713 213 K HN 0.195 nan 8.250 nan 0.000 0.442 214 Y N 0.727 120.993 120.300 -0.056 0.000 2.200 214 Y HA -0.159 3.741 4.550 -1.084 0.000 0.290 214 Y C 2.058 177.872 175.900 -0.143 0.000 1.137 214 Y CA 1.415 59.459 58.100 -0.094 0.000 1.163 214 Y CB -0.386 38.011 38.460 -0.106 0.000 0.988 214 Y HN 0.196 nan 8.280 nan 0.000 0.518 215 A N 0.093 122.982 122.820 0.115 0.000 1.877 215 A HA -0.178 3.493 4.320 -1.081 0.000 0.216 215 A C 2.259 179.806 177.584 -0.061 0.000 1.186 215 A CA 1.852 53.884 52.037 -0.009 0.000 0.620 215 A CB -1.184 17.817 19.000 0.003 0.000 0.822 215 A HN 0.513 nan 8.150 nan 0.000 0.443 216 L N -0.525 120.701 121.223 0.004 0.000 2.127 216 L HA -0.228 3.464 4.340 -1.081 0.000 0.211 216 L C 2.020 178.881 176.870 -0.015 0.000 1.089 216 L CA 1.498 56.364 54.840 0.044 0.000 0.757 216 L CB -0.730 41.387 42.059 0.095 0.000 0.899 216 L HN 0.291 nan 8.230 nan 0.000 0.434 217 D N -0.052 120.293 120.400 -0.092 0.000 2.144 217 D HA -0.127 3.864 4.640 -1.081 0.000 0.200 217 D C 2.188 178.382 176.300 -0.177 0.000 0.978 217 D CA 0.987 54.903 54.000 -0.141 0.000 0.833 217 D CB 0.067 40.721 40.800 -0.242 0.000 0.961 217 D HN 0.148 nan 8.370 nan 0.000 0.470 218 I N 0.493 120.890 120.570 -0.288 0.000 2.353 218 I HA -0.104 3.418 4.170 -1.081 0.000 0.248 218 I C 2.324 178.309 176.117 -0.220 0.000 1.119 218 I CA 0.576 61.645 61.300 -0.385 0.000 1.417 218 I CB -0.760 36.731 38.000 -0.848 0.000 1.078 218 I HN 0.044 nan 8.210 nan 0.000 0.421 219 I N 0.815 121.289 120.570 -0.159 0.000 2.226 219 I HA -0.312 3.210 4.170 -1.081 0.000 0.245 219 I C 2.628 178.762 176.117 0.028 0.000 1.100 219 I CA 1.251 62.500 61.300 -0.086 0.000 1.374 219 I CB -0.363 37.522 38.000 -0.192 0.000 1.057 219 I HN 0.182 nan 8.210 nan 0.000 0.413 220 K N 1.196 121.631 120.400 0.058 0.000 2.020 220 K HA -0.310 3.362 4.320 -1.081 0.000 0.212 220 K C 2.159 178.848 176.600 0.148 0.000 1.050 220 K CA 2.160 58.532 56.287 0.141 0.000 0.929 220 K CB -0.255 32.307 32.500 0.103 0.000 0.714 220 K HN 0.302 nan 8.250 nan 0.000 0.443 221 E N -0.069 120.173 120.200 0.070 0.000 2.065 221 E HA -0.245 3.457 4.350 -1.081 0.000 0.201 221 E C 1.792 178.482 176.600 0.150 0.000 1.016 221 E CA 2.369 58.817 56.400 0.080 0.000 0.818 221 E CB -0.272 29.447 29.700 0.032 0.000 0.749 221 E HN 0.613 nan 8.360 nan 0.000 0.453 222 T N -2.029 112.623 114.554 0.162 0.000 2.915 222 T HA -0.191 3.511 4.350 -1.081 0.000 0.269 222 T C 1.851 176.759 174.700 0.346 0.000 1.071 222 T CA 1.559 63.807 62.100 0.248 0.000 1.132 222 T CB -0.532 68.463 68.868 0.211 0.000 0.878 222 T HN 0.293 nan 8.240 nan 0.000 0.479 223 H N 1.803 120.993 119.070 0.200 0.000 2.357 223 H HA 0.029 3.935 4.556 -1.083 0.000 0.301 223 H C 1.757 177.293 175.328 0.347 0.000 1.082 223 H CA 1.667 57.869 56.048 0.257 0.000 1.342 223 H CB -0.571 29.295 29.762 0.174 0.000 1.389 223 H HN 0.289 nan 8.280 nan 0.000 0.511 224 D N -0.589 119.928 120.400 0.195 0.000 2.144 224 D HA -0.125 3.867 4.640 -1.081 0.000 0.199 224 D C 2.284 178.669 176.300 0.141 0.000 0.984 224 D CA 1.360 55.423 54.000 0.104 0.000 0.834 224 D CB -0.253 40.609 40.800 0.103 0.000 0.955 224 D HN 0.322 nan 8.370 nan 0.000 0.465 225 S N -0.026 115.815 115.700 0.234 0.000 2.356 225 S HA -0.168 3.654 4.470 -1.081 0.000 0.223 225 S C 1.673 176.529 174.600 0.427 0.000 1.032 225 S CA 0.952 59.349 58.200 0.328 0.000 1.005 225 S CB -0.447 62.984 63.200 0.385 0.000 0.867 225 S HN 0.474 nan 8.310 nan 0.000 0.449 226 W N 2.705 124.163 121.300 0.263 0.000 2.338 226 W HA -0.127 3.886 4.660 -1.078 0.000 0.304 226 W C 1.882 178.373 176.519 -0.048 0.000 1.212 226 W CA 1.332 58.759 57.345 0.137 0.000 1.264 226 W CB -0.261 29.311 29.460 0.188 0.000 1.142 226 W HN 0.146 nan 8.180 nan 0.000 0.512 227 K N -0.097 120.278 120.400 -0.043 0.000 2.103 227 K HA -0.306 3.365 4.320 -1.081 0.000 0.207 227 K C 2.148 178.532 176.600 -0.360 0.000 1.048 227 K CA 1.983 58.050 56.287 -0.366 0.000 0.930 227 K CB -0.518 31.890 32.500 -0.154 0.000 0.716 227 K HN 0.366 nan 8.250 nan 0.000 0.444 228 Q N 0.983 120.680 119.800 -0.172 0.000 2.050 228 Q HA -0.187 3.505 4.340 -1.081 0.000 0.202 228 Q C 2.196 178.068 176.000 -0.213 0.000 0.980 228 Q CA 1.240 56.966 55.803 -0.128 0.000 0.840 228 Q CB -0.088 28.652 28.738 0.005 0.000 0.898 228 Q HN 0.230 nan 8.270 nan 0.000 0.424 229 L N 0.533 121.602 121.223 -0.256 0.000 1.989 229 L HA -0.184 3.508 4.340 -1.081 0.000 0.211 229 L C 2.183 178.696 176.870 -0.595 0.000 1.071 229 L CA 1.732 56.298 54.840 -0.456 0.000 0.749 229 L CB -0.677 40.936 42.059 -0.744 0.000 0.890 229 L HN 0.417 nan 8.230 nan 0.000 0.431 230 I N -0.211 119.838 120.570 -0.869 0.000 2.614 230 I HA -0.090 3.432 4.170 -1.081 0.000 0.258 230 I C 2.212 177.987 176.117 -0.570 0.000 1.189 230 I CA 1.252 62.007 61.300 -0.909 0.000 1.462 230 I CB -0.524 36.617 38.000 -1.432 0.000 1.092 230 I HN 0.328 nan 8.210 nan 0.000 0.442 231 A N -0.118 122.429 122.820 -0.455 0.000 2.206 231 A HA 0.348 4.020 4.320 -1.081 0.000 0.211 231 A C 1.893 179.342 177.584 -0.224 0.000 1.158 231 A CA 0.678 52.541 52.037 -0.289 0.000 0.761 231 A CB -0.956 17.909 19.000 -0.226 0.000 0.801 231 A HN 0.760 nan 8.150 nan 0.000 0.473 232 G N -0.722 107.930 108.800 -0.246 0.000 2.132 232 G HA2 -0.237 3.075 3.960 -1.081 0.000 0.234 232 G HA3 -0.237 3.075 3.960 -1.081 0.000 0.234 232 G C 0.557 175.381 174.900 -0.128 0.000 0.989 232 G CA 0.545 45.535 45.100 -0.182 0.000 0.676 232 G HN 0.529 nan 8.290 nan 0.000 0.522 233 K N 0.130 120.454 120.400 -0.127 0.000 2.372 233 K HA 0.288 3.959 4.320 -1.081 0.000 0.200 233 K C 1.275 177.858 176.600 -0.028 0.000 1.022 233 K CA 0.419 56.663 56.287 -0.072 0.000 1.125 233 K CB 0.762 33.220 32.500 -0.070 0.000 0.855 233 K HN 0.317 nan 8.250 nan 0.000 0.524 234 S N 1.020 116.710 115.700 -0.016 0.000 2.576 234 S HA 0.005 3.827 4.470 -1.081 0.000 0.276 234 S C 1.393 176.037 174.600 0.073 0.000 1.339 234 S CA -0.330 57.923 58.200 0.089 0.000 1.039 234 S CB 1.019 64.320 63.200 0.167 0.000 0.902 234 S HN 0.359 nan 8.310 nan 0.000 0.516 235 S N 1.826 117.582 115.700 0.093 0.000 2.474 235 S HA 0.026 3.847 4.470 -1.081 0.000 0.235 235 S C 0.178 174.826 174.600 0.080 0.000 0.997 235 S CA 0.690 58.929 58.200 0.065 0.000 0.949 235 S CB -0.210 63.022 63.200 0.053 0.000 0.766 235 S HN 0.782 nan 8.310 nan 0.000 0.517 236 D N 0.615 121.096 120.400 0.136 0.000 2.333 236 D HA 0.198 4.190 4.640 -1.081 0.000 0.225 236 D C -0.014 176.427 176.300 0.236 0.000 1.345 236 D CA -0.105 53.980 54.000 0.143 0.000 0.971 236 D CB 1.214 42.089 40.800 0.127 0.000 1.451 236 D HN 0.119 nan 8.370 nan 0.000 0.561 237 S N 2.364 118.146 115.700 0.135 0.000 2.671 237 S HA 0.034 3.856 4.470 -1.081 0.000 0.220 237 S C 0.724 175.396 174.600 0.120 0.000 0.951 237 S CA -0.370 57.872 58.200 0.070 0.000 0.932 237 S CB -0.092 63.040 63.200 -0.113 0.000 0.777 237 S HN 0.442 nan 8.310 nan 0.000 0.508 238 K N 0.660 121.164 120.400 0.172 0.000 3.016 238 K HA -0.209 3.462 4.320 -1.081 0.000 0.262 238 K C 0.998 177.665 176.600 0.111 0.000 1.043 238 K CA 0.725 57.110 56.287 0.162 0.000 0.761 238 K CB -2.498 30.154 32.500 0.253 0.000 1.230 238 K HN 1.207 nan 8.250 nan 0.000 0.485 239 G N 0.032 108.873 108.800 0.068 0.000 2.155 239 G HA2 -0.333 2.978 3.960 -1.081 0.000 0.257 239 G HA3 -0.333 2.978 3.960 -1.081 0.000 0.257 239 G C 0.364 175.300 174.900 0.060 0.000 0.983 239 G CA 0.395 45.528 45.100 0.054 0.000 0.676 239 G HN 0.437 nan 8.290 nan 0.000 0.528 240 I N 1.092 121.697 120.570 0.059 0.000 2.648 240 I HA 0.101 3.622 4.170 -1.081 0.000 0.284 240 I C 0.573 176.715 176.117 0.041 0.000 1.153 240 I CA -0.214 61.134 61.300 0.080 0.000 1.426 240 I CB 0.559 38.593 38.000 0.057 0.000 1.381 240 I HN 0.031 nan 8.210 nan 0.000 0.571 241 D N 6.866 127.318 120.400 0.087 0.000 2.339 241 D HA 0.127 4.119 4.640 -1.081 0.000 0.256 241 D C 0.449 176.816 176.300 0.112 0.000 1.214 241 D CA 0.147 54.193 54.000 0.075 0.000 0.877 241 D CB 0.977 41.834 40.800 0.095 0.000 1.111 241 D HN 0.404 nan 8.370 nan 0.000 0.478 242 L N 2.885 124.084 121.223 -0.040 0.000 2.628 242 L HA 0.084 3.776 4.340 -1.081 0.000 0.229 242 L C 0.844 177.611 176.870 -0.171 0.000 1.137 242 L CA -0.045 54.641 54.840 -0.257 0.000 0.909 242 L CB 0.122 41.967 42.059 -0.357 0.000 1.137 242 L HN 0.232 nan 8.230 nan 0.000 0.470 243 T N 2.132 116.687 114.554 0.001 0.000 2.908 243 T HA 0.149 3.850 4.350 -1.081 0.000 0.301 243 T C 0.039 174.815 174.700 0.128 0.000 1.019 243 T CA 0.161 62.284 62.100 0.038 0.000 1.152 243 T CB 0.071 68.968 68.868 0.048 0.000 0.966 243 T HN 0.487 nan 8.240 nan 0.000 0.540 244 N N -0.263 118.490 118.700 0.088 0.000 2.396 244 N HA 0.456 4.548 4.740 -1.081 0.000 0.275 244 N C -0.076 175.497 175.510 0.106 0.000 1.218 244 N CA -1.087 52.056 53.050 0.155 0.000 0.812 244 N CB 1.511 40.117 38.487 0.199 0.000 1.592 244 N HN 0.282 nan 8.380 nan 0.000 0.480 245 V N -2.795 117.197 119.914 0.130 0.000 3.427 245 V HA 0.373 3.845 4.120 -1.081 0.000 0.305 245 V C 0.627 176.878 176.094 0.261 0.000 1.412 245 V CA 0.958 63.285 62.300 0.045 0.000 1.086 245 V CB -0.378 31.447 31.823 0.003 0.000 0.964 245 V HN 0.975 nan 8.190 nan 0.000 0.439 246 T N -2.245 112.524 114.554 0.357 0.000 3.058 246 T HA 0.439 4.141 4.350 -1.081 0.000 0.278 246 T C 0.280 175.118 174.700 0.229 0.000 0.974 246 T CA 0.044 62.335 62.100 0.318 0.000 0.893 246 T CB -0.091 68.906 68.868 0.216 0.000 1.138 246 T HN 0.344 nan 8.240 nan 0.000 0.529 247 L N 3.011 124.371 121.223 0.227 0.000 2.435 247 L HA 0.419 4.110 4.340 -1.081 0.000 0.253 247 L C -1.725 174.977 176.870 -0.279 0.000 1.087 247 L CA -2.320 52.529 54.840 0.016 0.000 0.950 247 L CB 1.510 43.622 42.059 0.088 0.000 1.304 247 L HN -0.061 nan 8.230 nan 0.000 0.453 248 P HA -0.165 nan 4.420 nan 0.000 0.221 248 P C 0.401 177.423 177.300 -0.463 0.000 1.145 248 P CA 1.093 63.536 63.100 -1.096 0.000 0.795 248 P CB 0.420 31.588 31.700 -0.886 0.000 0.775 249 D N -0.099 120.144 120.400 -0.262 0.000 2.336 249 D HA 0.009 4.001 4.640 -1.081 0.000 0.229 249 D C 0.873 177.093 176.300 -0.133 0.000 1.061 249 D CA 0.600 54.503 54.000 -0.161 0.000 0.875 249 D CB -0.195 40.533 40.800 -0.120 0.000 0.904 249 D HN 0.322 nan 8.370 nan 0.000 0.525 250 T N -2.398 112.079 114.554 -0.129 0.000 2.907 250 T HA 0.360 4.061 4.350 -1.081 0.000 0.284 250 T C -1.943 172.720 174.700 -0.062 0.000 1.004 250 T CA -1.753 60.276 62.100 -0.119 0.000 1.063 250 T CB 2.314 71.095 68.868 -0.146 0.000 0.992 250 T HN -0.310 nan 8.240 nan 0.000 0.483 251 P HA 0.025 nan 4.420 nan 0.000 0.222 251 P C 1.112 178.399 177.300 -0.022 0.000 1.147 251 P CA 0.775 63.846 63.100 -0.047 0.000 0.790 251 P CB -0.124 31.531 31.700 -0.074 0.000 0.780 252 T N -5.748 108.783 114.554 -0.038 0.000 3.176 252 T HA 0.105 3.806 4.350 -1.081 0.000 0.263 252 T C 0.181 174.903 174.700 0.036 0.000 1.021 252 T CA -0.580 61.504 62.100 -0.028 0.000 0.905 252 T CB -1.012 67.799 68.868 -0.096 0.000 1.057 252 T HN -0.081 nan 8.240 nan 0.000 0.558 253 Y N 2.779 123.043 120.300 -0.059 0.000 2.511 253 Y HA 0.418 4.319 4.550 -1.082 0.000 0.332 253 Y C 0.231 176.122 175.900 -0.015 0.000 1.177 253 Y CA -0.443 57.640 58.100 -0.029 0.000 1.422 253 Y CB 0.514 38.960 38.460 -0.024 0.000 1.271 253 Y HN 0.255 nan 8.280 nan 0.000 0.550 254 S N 6.075 121.493 115.700 -0.471 0.000 2.461 254 S HA 0.208 4.030 4.470 -1.081 0.000 0.245 254 S C 0.093 174.421 174.600 -0.453 0.000 1.039 254 S CA -0.844 57.108 58.200 -0.413 0.000 1.077 254 S CB 0.658 63.758 63.200 -0.166 0.000 1.171 254 S HN 0.912 nan 8.310 nan 0.000 0.433 255 K N 2.805 122.871 120.400 -0.557 0.000 2.211 255 K HA 0.114 3.786 4.320 -1.081 0.000 0.203 255 K C 2.014 178.516 176.600 -0.163 0.000 1.050 255 K CA 1.264 57.357 56.287 -0.323 0.000 0.945 255 K CB -0.168 32.171 32.500 -0.268 0.000 0.732 255 K HN 0.731 nan 8.250 nan 0.000 0.451 256 A N 0.642 123.377 122.820 -0.142 0.000 2.172 256 A HA -0.043 3.629 4.320 -1.081 0.000 0.216 256 A C 2.093 179.635 177.584 -0.070 0.000 1.154 256 A CA 1.426 53.411 52.037 -0.087 0.000 0.701 256 A CB -0.452 18.504 19.000 -0.074 0.000 0.789 256 A HN 0.368 nan 8.150 nan 0.000 0.465 257 A N -0.713 122.062 122.820 -0.075 0.000 2.015 257 A HA -0.057 3.615 4.320 -1.081 0.000 0.219 257 A C 2.364 179.924 177.584 -0.040 0.000 1.163 257 A CA 1.801 53.812 52.037 -0.044 0.000 0.646 257 A CB -0.708 18.275 19.000 -0.028 0.000 0.806 257 A HN 0.511 nan 8.150 nan 0.000 0.448 258 S N -0.201 115.471 115.700 -0.046 0.000 2.368 258 S HA -0.166 3.656 4.470 -1.081 0.000 0.225 258 S C 1.554 176.111 174.600 -0.071 0.000 1.030 258 S CA 1.597 59.767 58.200 -0.049 0.000 0.999 258 S CB -0.419 62.761 63.200 -0.032 0.000 0.844 258 S HN 0.595 nan 8.310 nan 0.000 0.459 259 D N 1.062 121.426 120.400 -0.060 0.000 2.269 259 D HA 0.098 4.090 4.640 -1.081 0.000 0.208 259 D C 1.905 178.168 176.300 -0.062 0.000 0.963 259 D CA 0.944 54.910 54.000 -0.057 0.000 0.864 259 D CB -0.314 40.460 40.800 -0.044 0.000 0.936 259 D HN 0.492 nan 8.370 nan 0.000 0.505 260 A N 0.624 123.408 122.820 -0.060 0.000 2.168 260 A HA -0.018 3.654 4.320 -1.081 0.000 0.215 260 A C 1.029 178.566 177.584 -0.078 0.000 1.152 260 A CA 0.109 52.114 52.037 -0.053 0.000 0.716 260 A CB -0.121 18.858 19.000 -0.035 0.000 0.794 260 A HN 0.043 nan 8.150 nan 0.000 0.465 261 I N 1.097 121.586 120.570 -0.136 0.000 2.588 261 I HA 0.186 3.708 4.170 -1.081 0.000 0.283 261 I C -2.180 173.828 176.117 -0.182 0.000 1.119 261 I CA -2.683 58.475 61.300 -0.236 0.000 1.419 261 I CB -0.282 37.432 38.000 -0.476 0.000 1.394 261 I HN 0.007 nan 8.210 nan 0.000 0.562 262 P HA 0.164 nan 4.420 nan 0.000 0.270 262 P C -2.377 174.865 177.300 -0.096 0.000 1.223 262 P CA -0.703 62.348 63.100 -0.082 0.000 0.785 262 P CB -0.347 31.333 31.700 -0.033 0.000 0.923 263 P HA 0.105 nan 4.420 nan 0.000 0.273 263 P C -0.720 176.571 177.300 -0.016 0.000 1.250 263 P CA -0.275 62.802 63.100 -0.038 0.000 0.793 263 P CB 0.343 32.031 31.700 -0.019 0.000 1.011 264 A N 1.451 124.270 122.820 -0.001 0.000 2.531 264 A HA 0.343 4.015 4.320 -1.081 0.000 0.236 264 A C 0.676 178.279 177.584 0.033 0.000 1.062 264 A CA 0.513 52.566 52.037 0.026 0.000 0.760 264 A CB -0.743 18.275 19.000 0.030 0.000 0.995 264 A HN 0.573 nan 8.150 nan 0.000 0.501 265 S N 1.471 117.201 115.700 0.050 0.000 2.593 265 S HA 0.375 4.197 4.470 -1.081 0.000 0.178 265 S C -2.775 171.865 174.600 0.068 0.000 1.114 265 S CA -0.897 57.334 58.200 0.051 0.000 1.199 265 S CB 0.290 63.519 63.200 0.048 0.000 1.564 265 S HN 0.578 nan 8.310 nan 0.000 0.407 266 P HA 0.308 nan 4.420 nan 0.000 0.269 266 P C -0.566 176.778 177.300 0.074 0.000 1.209 266 P CA 0.030 63.183 63.100 0.088 0.000 0.776 266 P CB 0.724 32.471 31.700 0.078 0.000 0.876 267 K N 0.817 121.266 120.400 0.082 0.000 2.400 267 K HA 0.660 4.331 4.320 -1.081 0.000 0.246 267 K C -0.261 176.366 176.600 0.046 0.000 0.995 267 K CA -1.091 55.230 56.287 0.057 0.000 0.840 267 K CB 2.121 34.654 32.500 0.056 0.000 1.293 267 K HN 0.450 nan 8.250 nan 0.000 0.445 268 A N 1.365 124.203 122.820 0.031 0.000 2.483 268 A HA 0.048 3.720 4.320 -1.081 0.000 0.238 268 A C -0.530 177.059 177.584 0.007 0.000 1.070 268 A CA -0.036 52.012 52.037 0.019 0.000 0.770 268 A CB -0.187 18.822 19.000 0.016 0.000 1.008 268 A HN 0.639 nan 8.150 nan 0.000 0.497 269 D N 0.877 121.273 120.400 -0.005 0.000 2.525 269 D HA 0.348 4.340 4.640 -1.081 0.000 0.235 269 D C 0.640 176.929 176.300 -0.017 0.000 1.137 269 D CA 1.440 55.421 54.000 -0.032 0.000 0.868 269 D CB 0.523 41.307 40.800 -0.026 0.000 1.180 269 D HN 0.748 nan 8.370 nan 0.000 0.465 270 A N 3.635 126.442 122.820 -0.022 0.000 2.322 270 A HA 0.497 4.168 4.320 -1.081 0.000 0.269 270 A C -2.132 175.456 177.584 0.007 0.000 1.094 270 A CA -1.185 50.852 52.037 0.001 0.000 0.807 270 A CB 0.054 19.062 19.000 0.013 0.000 1.047 270 A HN 0.357 nan 8.150 nan 0.000 0.487 271 P HA 0.220 nan 4.420 nan 0.000 0.267 271 P C -0.773 176.523 177.300 -0.006 0.000 1.200 271 P CA 0.326 63.425 63.100 -0.002 0.000 0.772 271 P CB 0.348 32.045 31.700 -0.005 0.000 0.855 272 I N 1.195 121.738 120.570 -0.045 0.000 2.437 272 I HA 0.202 3.724 4.170 -1.081 0.000 0.298 272 I C 0.675 176.698 176.117 -0.158 0.000 0.984 272 I CA -0.752 60.465 61.300 -0.139 0.000 1.214 272 I CB 1.203 39.063 38.000 -0.233 0.000 1.365 272 I HN 0.329 nan 8.210 nan 0.000 0.469 273 D N 4.478 124.762 120.400 -0.192 0.000 2.525 273 D HA -0.062 3.929 4.640 -1.081 0.000 0.235 273 D C 0.973 177.195 176.300 -0.130 0.000 1.137 273 D CA 0.462 54.386 54.000 -0.126 0.000 0.868 273 D CB 0.873 41.608 40.800 -0.108 0.000 1.180 273 D HN 0.387 nan 8.370 nan 0.000 0.465 274 K N 1.418 121.773 120.400 -0.076 0.000 2.442 274 K HA -0.100 3.572 4.320 -1.081 0.000 0.198 274 K C 1.882 178.449 176.600 -0.055 0.000 1.042 274 K CA 0.772 57.020 56.287 -0.065 0.000 0.958 274 K CB -0.064 32.410 32.500 -0.044 0.000 0.766 274 K HN 0.522 nan 8.250 nan 0.000 0.474 275 S N 1.040 116.713 115.700 -0.046 0.000 2.442 275 S HA -0.092 3.729 4.470 -1.081 0.000 0.236 275 S C 1.770 176.375 174.600 0.009 0.000 1.007 275 S CA 0.639 58.834 58.200 -0.009 0.000 0.965 275 S CB -0.232 62.980 63.200 0.020 0.000 0.773 275 S HN 0.101 nan 8.310 nan 0.000 0.504 276 I N 2.869 123.396 120.570 -0.071 0.000 3.001 276 I HA -0.044 3.477 4.170 -1.081 0.000 0.268 276 I C 1.371 177.496 176.117 0.014 0.000 1.267 276 I CA 0.554 61.821 61.300 -0.055 0.000 1.472 276 I CB -1.434 36.392 38.000 -0.290 0.000 1.089 276 I HN 0.201 nan 8.210 nan 0.000 0.468 277 D N 1.095 121.484 120.400 -0.019 0.000 2.178 277 D HA -0.141 3.850 4.640 -1.081 0.000 0.202 277 D C 1.334 177.631 176.300 -0.006 0.000 0.974 277 D CA 0.609 54.591 54.000 -0.029 0.000 0.841 277 D CB -0.107 40.657 40.800 -0.059 0.000 0.953 277 D HN 0.284 nan 8.370 nan 0.000 0.478 278 K N 0.450 120.871 120.400 0.035 0.000 2.530 278 K HA -0.119 3.552 4.320 -1.081 0.000 0.280 278 K C -0.533 176.154 176.600 0.145 0.000 1.004 278 K CA -0.042 56.255 56.287 0.017 0.000 1.071 278 K CB 0.366 32.786 32.500 -0.133 0.000 0.876 278 K HN -0.071 nan 8.250 nan 0.000 0.487 279 W N 6.227 127.497 121.300 -0.050 0.000 2.332 279 W HA 0.257 4.264 4.660 -1.088 0.000 0.306 279 W C -1.072 175.395 176.519 -0.088 0.000 1.149 279 W CA -1.124 56.221 57.345 -0.000 0.000 1.271 279 W CB 0.023 29.500 29.460 0.029 0.000 1.243 279 W HN 0.425 nan 8.180 nan 0.000 0.459 280 F N 5.042 125.082 119.950 0.149 0.000 2.404 280 F HA 0.296 4.178 4.527 -1.075 0.000 0.345 280 F C -0.139 175.534 175.800 -0.211 0.000 1.110 280 F CA -0.501 57.528 58.000 0.048 0.000 1.130 280 F CB 0.445 39.472 39.000 0.046 0.000 1.129 280 F HN -0.018 nan 8.300 nan 0.000 0.500 281 F N 4.719 124.707 119.950 0.064 0.000 2.313 281 F HA 0.342 4.225 4.527 -1.074 0.000 0.369 281 F C 0.495 176.313 175.800 0.029 0.000 1.109 281 F CA -0.736 57.242 58.000 -0.036 0.000 1.132 281 F CB -0.003 38.880 39.000 -0.195 0.000 1.291 281 F HN 0.177 nan 8.300 nan 0.000 0.496 282 I N 0.000 120.641 120.570 0.118 0.000 2.984 282 I HA 0.000 3.522 4.170 -1.081 0.000 0.288 282 I CA 0.000 61.355 61.300 0.092 0.000 1.566 282 I CB 0.000 38.026 38.000 0.043 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494