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_B 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 0.000 174.544 174.700 -0.260 0.000 1.109 1 T CA 0.000 61.925 62.100 -0.292 0.000 1.349 1 T CB 0.000 68.794 68.868 -0.123 0.000 0.612 2 Y N 2.623 122.949 120.300 0.044 0.000 2.327 2 Y HA 0.578 5.133 4.550 0.008 0.000 0.336 2 Y C 1.497 177.442 175.900 0.076 0.000 1.035 2 Y CA -0.521 57.611 58.100 0.053 0.000 1.165 2 Y CB 1.253 39.739 38.460 0.043 0.000 1.181 2 Y HN 0.689 nan 8.280 nan 0.000 0.494 3 T N -1.744 112.957 114.554 0.246 0.000 2.742 3 T HA 0.741 5.096 4.350 0.008 0.000 0.282 3 T C -0.281 174.530 174.700 0.185 0.000 1.025 3 T CA -0.995 61.218 62.100 0.189 0.000 1.020 3 T CB 1.646 70.585 68.868 0.119 0.000 1.317 3 T HN 0.504 nan 8.240 nan 0.000 0.538 4 T N -1.278 113.373 114.554 0.162 0.000 2.908 4 T HA 0.700 5.055 4.350 0.008 0.000 0.290 4 T C -0.704 174.066 174.700 0.118 0.000 1.034 4 T CA -1.044 61.144 62.100 0.147 0.000 1.010 4 T CB 1.885 70.854 68.868 0.169 0.000 1.068 4 T HN 0.906 nan 8.240 nan 0.000 0.481 5 R N 1.522 122.098 120.500 0.127 0.000 2.388 5 R HA 0.370 4.715 4.340 0.008 0.000 0.314 5 R C -0.772 175.602 176.300 0.124 0.000 0.959 5 R CA -0.535 55.635 56.100 0.117 0.000 0.851 5 R CB 1.311 31.678 30.300 0.111 0.000 1.168 5 R HN 0.844 nan 8.270 nan 0.000 0.472 6 Q N 5.042 124.899 119.800 0.094 0.000 2.257 6 Q HA 0.363 4.708 4.340 0.008 0.000 0.255 6 Q C -1.109 174.946 176.000 0.092 0.000 0.920 6 Q CA -0.550 55.301 55.803 0.079 0.000 0.927 6 Q CB 1.207 30.021 28.738 0.126 0.000 1.229 6 Q HN 0.619 nan 8.270 nan 0.000 0.433 7 I N 3.788 124.401 120.570 0.072 0.000 2.404 7 I HA 0.559 4.734 4.170 0.008 0.000 0.293 7 I C 0.545 176.737 176.117 0.126 0.000 0.992 7 I CA 0.024 61.382 61.300 0.096 0.000 1.149 7 I CB 1.808 39.876 38.000 0.114 0.000 1.315 7 I HN 0.976 nan 8.210 nan 0.000 0.446 8 G N 4.267 113.147 108.800 0.132 0.000 2.698 8 G HA2 0.005 3.970 3.960 0.008 0.000 0.233 8 G HA3 0.005 3.970 3.960 0.008 0.000 0.233 8 G C -0.432 174.587 174.900 0.197 0.000 1.352 8 G CA -0.264 44.926 45.100 0.151 0.000 0.879 8 G HN 1.036 nan 8.290 nan 0.000 0.567 9 A N -0.235 122.677 122.820 0.152 0.000 2.306 9 A HA 0.719 5.044 4.320 0.008 0.000 0.314 9 A C 0.624 178.189 177.584 -0.032 0.000 1.164 9 A CA 0.552 52.639 52.037 0.084 0.000 0.822 9 A CB 0.886 19.911 19.000 0.042 0.000 1.130 9 A HN 1.063 nan 8.150 nan 0.000 0.496 10 K N 1.646 121.897 120.400 -0.249 0.000 2.469 10 K HA 0.002 4.327 4.320 0.008 0.000 0.274 10 K C -0.167 176.214 176.600 -0.364 0.000 0.983 10 K CA 0.615 56.441 56.287 -0.768 0.000 0.974 10 K CB 0.025 32.201 32.500 -0.540 0.000 0.913 10 K HN 0.787 nan 8.250 nan 0.000 0.493 11 N N 0.694 119.184 118.700 -0.351 0.000 2.815 11 N HA -0.156 4.589 4.740 0.008 0.000 0.249 11 N C -0.985 174.542 175.510 0.029 0.000 1.114 11 N CA 1.455 54.479 53.050 -0.044 0.000 0.717 11 N CB -1.909 36.639 38.487 0.102 0.000 1.074 11 N HN 0.836 nan 8.380 nan 0.000 0.555 12 T N -3.682 110.876 114.554 0.008 0.000 2.883 12 T HA 0.655 5.010 4.350 0.008 0.000 0.296 12 T C 1.330 176.083 174.700 0.087 0.000 1.117 12 T CA -0.967 61.171 62.100 0.064 0.000 1.006 12 T CB 1.594 70.506 68.868 0.073 0.000 1.191 12 T HN -0.044 nan 8.240 nan 0.000 0.508 13 L N 0.134 121.402 121.223 0.074 0.000 2.191 13 L HA -0.018 4.327 4.340 0.008 0.000 0.212 13 L C 2.198 179.117 176.870 0.081 0.000 1.103 13 L CA 1.368 56.248 54.840 0.067 0.000 0.769 13 L CB -0.428 41.661 42.059 0.051 0.000 0.908 13 L HN 0.729 nan 8.230 nan 0.000 0.438 14 E N -1.541 118.717 120.200 0.098 0.000 2.478 14 E HA -0.070 4.285 4.350 0.008 0.000 0.194 14 E C -0.028 176.651 176.600 0.131 0.000 1.045 14 E CA -0.147 56.310 56.400 0.096 0.000 0.868 14 E CB -0.033 29.720 29.700 0.088 0.000 0.885 14 E HN 0.239 nan 8.360 nan 0.000 0.505 15 Y N 2.493 122.801 120.300 0.013 0.000 2.717 15 Y HA 0.016 4.571 4.550 0.009 0.000 0.330 15 Y C -0.252 175.639 175.900 -0.015 0.000 1.217 15 Y CA 0.057 58.162 58.100 0.008 0.000 1.506 15 Y CB 0.213 38.673 38.460 0.000 0.000 1.268 15 Y HN -0.247 nan 8.280 nan 0.000 0.561 16 K N 4.757 124.900 120.400 -0.428 0.000 2.498 16 K HA 0.633 4.958 4.320 0.008 0.000 0.254 16 K C -1.803 174.441 176.600 -0.593 0.000 0.933 16 K CA -1.092 54.885 56.287 -0.517 0.000 0.806 16 K CB 2.545 34.878 32.500 -0.278 0.000 1.301 16 K HN 0.340 nan 8.250 nan 0.000 0.432 17 V N 3.312 122.869 119.914 -0.595 0.000 2.407 17 V HA 0.358 4.483 4.120 0.008 0.000 0.291 17 V C -1.271 174.657 176.094 -0.278 0.000 1.018 17 V CA -0.817 61.281 62.300 -0.337 0.000 0.842 17 V CB 0.680 32.346 31.823 -0.261 0.000 0.996 17 V HN 0.607 nan 8.190 nan 0.000 0.426 18 Y N 4.053 124.309 120.300 -0.073 0.000 2.376 18 Y HA 0.586 5.141 4.550 0.009 0.000 0.325 18 Y C 0.508 176.403 175.900 -0.009 0.000 1.199 18 Y CA -0.733 57.344 58.100 -0.039 0.000 1.206 18 Y CB 1.409 39.858 38.460 -0.019 0.000 1.229 18 Y HN 0.431 nan 8.280 nan 0.000 0.480 19 I N 2.539 123.194 120.570 0.142 0.000 2.395 19 I HA 0.180 4.355 4.170 0.008 0.000 0.289 19 I C -0.323 175.895 176.117 0.168 0.000 1.023 19 I CA -0.117 61.249 61.300 0.111 0.000 1.350 19 I CB 0.806 38.811 38.000 0.009 0.000 1.409 19 I HN 0.595 nan 8.210 nan 0.000 0.507 20 E N 5.528 125.840 120.200 0.186 0.000 2.227 20 E HA 0.398 4.753 4.350 0.008 0.000 0.268 20 E C -0.891 175.847 176.600 0.230 0.000 0.907 20 E CA -1.037 55.465 56.400 0.170 0.000 0.786 20 E CB 2.541 32.309 29.700 0.113 0.000 1.191 20 E HN 0.354 nan 8.360 nan 0.000 0.411 21 K N 2.543 123.038 120.400 0.158 0.000 2.274 21 K HA 0.111 4.436 4.320 0.008 0.000 0.262 21 K C -0.897 175.704 176.600 0.002 0.000 0.961 21 K CA -0.430 55.885 56.287 0.047 0.000 0.833 21 K CB 0.741 33.268 32.500 0.045 0.000 1.102 21 K HN 0.422 nan 8.250 nan 0.000 0.436 22 D N 3.882 124.258 120.400 -0.040 0.000 2.702 22 D HA -0.230 4.415 4.640 0.008 0.000 0.233 22 D C 0.638 176.938 176.300 0.000 0.000 1.164 22 D CA 1.686 55.671 54.000 -0.025 0.000 0.638 22 D CB -1.113 39.665 40.800 -0.037 0.000 1.041 22 D HN 1.105 nan 8.370 nan 0.000 0.422 23 G N -1.050 107.761 108.800 0.019 0.000 2.176 23 G HA2 -0.311 3.654 3.960 0.008 0.000 0.253 23 G HA3 -0.311 3.654 3.960 0.008 0.000 0.253 23 G C 0.125 175.036 174.900 0.018 0.000 0.979 23 G CA 0.449 45.562 45.100 0.021 0.000 0.641 23 G HN 0.347 nan 8.290 nan 0.000 0.530 24 K N 0.546 120.961 120.400 0.025 0.000 2.324 24 K HA 0.534 4.859 4.320 0.008 0.000 0.253 24 K C -2.901 173.720 176.600 0.035 0.000 0.932 24 K CA -2.397 53.898 56.287 0.014 0.000 0.799 24 K CB 2.156 34.659 32.500 0.005 0.000 1.154 24 K HN -0.049 nan 8.250 nan 0.000 0.425 25 P HA -0.044 nan 4.420 nan 0.000 0.263 25 P C -0.162 177.175 177.300 0.061 0.000 1.195 25 P CA -0.181 62.936 63.100 0.028 0.000 0.762 25 P CB 0.506 32.145 31.700 -0.103 0.000 0.799 26 V N 0.674 120.658 119.914 0.117 0.000 3.166 26 V HA 0.664 4.789 4.120 0.008 0.000 0.317 26 V C -0.001 176.176 176.094 0.139 0.000 1.136 26 V CA -1.090 61.286 62.300 0.126 0.000 1.035 26 V CB 1.895 33.813 31.823 0.160 0.000 1.110 26 V HN 0.417 nan 8.190 nan 0.000 0.450 27 S N 1.169 116.953 115.700 0.139 0.000 2.505 27 S HA 0.516 4.991 4.470 0.008 0.000 0.276 27 S C 1.267 175.907 174.600 0.067 0.000 1.274 27 S CA 0.053 58.328 58.200 0.125 0.000 1.053 27 S CB 0.736 64.034 63.200 0.163 0.000 0.919 27 S HN 1.750 nan 8.310 nan 0.000 0.490 28 A N 5.351 128.185 122.820 0.024 0.000 2.067 28 A HA 0.072 4.397 4.320 0.008 0.000 0.219 28 A C 1.543 179.103 177.584 -0.040 0.000 1.158 28 A CA 0.862 52.872 52.037 -0.046 0.000 0.661 28 A CB -0.560 18.388 19.000 -0.087 0.000 0.801 28 A HN 0.887 nan 8.150 nan 0.000 0.452 29 F N -0.197 119.597 119.950 -0.260 0.000 2.220 29 F HA 0.080 4.613 4.527 0.009 0.000 0.290 29 F C 2.160 177.766 175.800 -0.325 0.000 1.080 29 F CA 1.308 59.084 58.000 -0.373 0.000 1.318 29 F CB -0.319 38.325 39.000 -0.593 0.000 1.063 29 F HN 0.415 nan 8.300 nan 0.000 0.498 30 H N -1.785 117.437 119.070 0.253 0.000 2.750 30 H HA 0.201 4.762 4.556 0.009 0.000 0.263 30 H C 0.793 176.240 175.328 0.198 0.000 0.964 30 H CA 0.637 56.837 56.048 0.254 0.000 1.205 30 H CB 0.051 29.976 29.762 0.272 0.000 1.454 30 H HN 0.214 nan 8.280 nan 0.000 0.503 31 D N 0.846 121.381 120.400 0.225 0.000 2.333 31 D HA -0.000 4.645 4.640 0.008 0.000 0.208 31 D C 0.894 177.279 176.300 0.141 0.000 0.984 31 D CA 0.227 54.344 54.000 0.195 0.000 0.873 31 D CB 0.855 41.767 40.800 0.186 0.000 0.935 31 D HN 0.215 nan 8.370 nan 0.000 0.521 32 I N 2.185 122.782 120.570 0.044 0.000 2.336 32 I HA 0.300 4.475 4.170 0.008 0.000 0.292 32 I C -2.728 173.372 176.117 -0.028 0.000 0.991 32 I CA -2.836 58.458 61.300 -0.011 0.000 1.227 32 I CB 1.294 39.147 38.000 -0.245 0.000 1.366 32 I HN -0.312 nan 8.210 nan 0.000 0.466 33 P HA 0.023 nan 4.420 nan 0.000 0.268 33 P C 0.807 178.037 177.300 -0.116 0.000 1.205 33 P CA -0.189 62.913 63.100 0.003 0.000 0.771 33 P CB 0.877 32.626 31.700 0.082 0.000 0.858 34 L N 3.989 125.062 121.223 -0.250 0.000 2.021 34 L HA -0.152 4.192 4.340 0.008 0.000 0.215 34 L C 0.504 177.047 176.870 -0.545 0.000 1.074 34 L CA 1.925 56.455 54.840 -0.516 0.000 0.760 34 L CB -0.895 40.599 42.059 -0.942 0.000 0.889 34 L HN 0.280 nan 8.230 nan 0.000 0.433 35 Y N -1.560 118.645 120.300 -0.158 0.000 2.323 35 Y HA 0.475 5.030 4.550 0.008 0.000 0.331 35 Y C 0.997 176.814 175.900 -0.137 0.000 1.092 35 Y CA -0.257 57.707 58.100 -0.227 0.000 1.150 35 Y CB 1.146 39.452 38.460 -0.257 0.000 1.200 35 Y HN 0.004 nan 8.280 nan 0.000 0.472 36 A N 1.146 123.958 122.820 -0.013 0.000 2.095 36 A HA 0.082 4.407 4.320 0.008 0.000 0.212 36 A C 0.056 177.635 177.584 -0.010 0.000 1.162 36 A CA 0.997 53.038 52.037 0.007 0.000 0.753 36 A CB 0.182 19.181 19.000 -0.002 0.000 0.840 36 A HN 0.661 nan 8.150 nan 0.000 0.468 37 D N -1.197 119.177 120.400 -0.043 0.000 2.474 37 D HA 0.122 4.767 4.640 0.008 0.000 0.234 37 D C 0.580 176.790 176.300 -0.151 0.000 1.323 37 D CA -0.383 53.568 54.000 -0.082 0.000 0.915 37 D CB 0.577 41.327 40.800 -0.082 0.000 1.487 37 D HN -0.127 nan 8.370 nan 0.000 0.524 38 K N 1.570 121.845 120.400 -0.209 0.000 2.032 38 K HA -0.128 4.197 4.320 0.008 0.000 0.209 38 K C 1.312 177.678 176.600 -0.390 0.000 1.048 38 K CA 1.152 57.124 56.287 -0.526 0.000 0.927 38 K CB 0.233 32.370 32.500 -0.604 0.000 0.712 38 K HN 0.494 nan 8.250 nan 0.000 0.441 39 E N 0.491 120.547 120.200 -0.241 0.000 2.085 39 E HA -0.141 4.214 4.350 0.008 0.000 0.194 39 E C 1.239 177.750 176.600 -0.148 0.000 0.994 39 E CA 0.887 57.184 56.400 -0.172 0.000 0.801 39 E CB -0.048 29.581 29.700 -0.118 0.000 0.743 39 E HN 0.351 nan 8.360 nan 0.000 0.453 40 N N 0.939 119.553 118.700 -0.144 0.000 2.268 40 N HA -0.002 4.743 4.740 0.008 0.000 0.204 40 N C -0.404 175.015 175.510 -0.152 0.000 1.124 40 N CA -0.008 52.971 53.050 -0.118 0.000 0.838 40 N CB 0.379 38.814 38.487 -0.087 0.000 0.994 40 N HN 0.106 nan 8.380 nan 0.000 0.489 41 N N 0.807 119.367 118.700 -0.234 0.000 2.754 41 N HA -0.154 4.591 4.740 0.008 0.000 0.248 41 N C -0.891 174.297 175.510 -0.535 0.000 1.093 41 N CA 0.642 53.472 53.050 -0.368 0.000 0.699 41 N CB -1.169 37.221 38.487 -0.160 0.000 1.016 41 N HN 0.225 nan 8.380 nan 0.000 0.552 42 I N 1.086 121.411 120.570 -0.408 0.000 2.325 42 I HA 0.344 4.519 4.170 0.008 0.000 0.291 42 I C 0.847 176.701 176.117 -0.439 0.000 1.019 42 I CA -0.512 60.610 61.300 -0.297 0.000 1.302 42 I CB -0.303 37.622 38.000 -0.126 0.000 1.401 42 I HN -0.093 nan 8.210 nan 0.000 0.485 43 F N 4.444 124.304 119.950 -0.150 0.000 2.440 43 F HA 0.423 4.955 4.527 0.008 0.000 0.328 43 F C 0.955 176.657 175.800 -0.162 0.000 1.070 43 F CA -0.686 57.120 58.000 -0.322 0.000 1.011 43 F CB 0.823 39.391 39.000 -0.720 0.000 1.226 43 F HN 0.345 nan 8.300 nan 0.000 0.491 44 N N 2.268 120.989 118.700 0.036 0.000 2.455 44 N HA 0.300 5.045 4.740 0.008 0.000 0.280 44 N C -0.978 174.605 175.510 0.122 0.000 1.055 44 N CA -0.257 52.815 53.050 0.037 0.000 0.961 44 N CB 1.640 40.110 38.487 -0.028 0.000 1.121 44 N HN 0.612 nan 8.380 nan 0.000 0.476 45 M N 2.595 122.242 119.600 0.079 0.000 2.227 45 M HA 0.317 4.802 4.480 0.008 0.000 0.335 45 M C -1.344 174.877 176.300 -0.132 0.000 1.053 45 M CA -0.786 54.521 55.300 0.012 0.000 0.973 45 M CB 1.121 33.675 32.600 -0.077 0.000 1.623 45 M HN 0.032 nan 8.290 nan 0.000 0.434 46 V N 5.857 125.659 119.914 -0.186 0.000 2.432 46 V HA 0.241 4.366 4.120 0.008 0.000 0.271 46 V C 0.020 175.966 176.094 -0.247 0.000 1.046 46 V CA -0.674 61.492 62.300 -0.224 0.000 0.945 46 V CB 0.914 32.604 31.823 -0.221 0.000 0.992 46 V HN 0.673 nan 8.190 nan 0.000 0.471 47 V N 5.193 124.955 119.914 -0.254 0.000 2.530 47 V HA 0.205 4.330 4.120 0.008 0.000 0.282 47 V C 0.885 176.860 176.094 -0.199 0.000 1.048 47 V CA 0.063 62.217 62.300 -0.244 0.000 0.997 47 V CB 1.265 32.925 31.823 -0.273 0.000 0.987 47 V HN 1.001 nan 8.190 nan 0.000 0.477 48 E N 3.625 123.727 120.200 -0.164 0.000 2.152 48 E HA 0.331 4.686 4.350 0.008 0.000 0.195 48 E C -0.123 176.418 176.600 -0.099 0.000 0.934 48 E CA 0.363 56.695 56.400 -0.114 0.000 0.869 48 E CB 0.573 30.226 29.700 -0.078 0.000 0.842 48 E HN 0.561 nan 8.360 nan 0.000 0.472 49 I N 2.451 122.942 120.570 -0.131 0.000 2.410 49 I HA 0.287 4.462 4.170 0.008 0.000 0.286 49 I C -2.593 173.423 176.117 -0.168 0.000 1.009 49 I CA -2.671 58.507 61.300 -0.204 0.000 1.111 49 I CB 2.029 39.717 38.000 -0.519 0.000 1.262 49 I HN -0.209 nan 8.210 nan 0.000 0.443 50 P HA 0.129 nan 4.420 nan 0.000 0.271 50 P C -0.491 176.746 177.300 -0.106 0.000 1.218 50 P CA -0.495 62.559 63.100 -0.078 0.000 0.780 50 P CB 0.544 32.241 31.700 -0.005 0.000 0.901 51 R N 2.739 123.130 120.500 -0.181 0.000 2.638 51 R HA -0.084 4.260 4.340 0.008 0.000 0.268 51 R C -0.095 176.108 176.300 -0.161 0.000 1.006 51 R CA 0.451 56.350 56.100 -0.335 0.000 1.088 51 R CB -0.215 29.663 30.300 -0.703 0.000 0.950 51 R HN 0.541 nan 8.270 nan 0.000 0.419 52 W N 0.612 121.852 121.300 -0.099 0.000 2.829 52 W HA -0.239 4.433 4.660 0.020 0.000 0.293 52 W C -0.090 176.226 176.519 -0.338 0.000 1.133 52 W CA 1.002 58.187 57.345 -0.266 0.000 0.572 52 W CB -2.812 26.542 29.460 -0.177 0.000 2.175 52 W HN 0.710 nan 8.180 nan 0.000 1.311 53 T N -2.621 111.964 114.554 0.052 0.000 2.948 53 T HA 0.681 5.036 4.350 0.008 0.000 0.285 53 T C 0.808 175.630 174.700 0.204 0.000 1.019 53 T CA 0.166 62.312 62.100 0.077 0.000 1.013 53 T CB 2.191 71.101 68.868 0.070 0.000 1.117 53 T HN -0.075 nan 8.240 nan 0.000 0.533 54 N N -0.226 118.626 118.700 0.253 0.000 2.445 54 N HA 0.350 5.095 4.740 0.008 0.000 0.204 54 N C 0.532 176.275 175.510 0.388 0.000 1.098 54 N CA -0.002 53.278 53.050 0.383 0.000 0.859 54 N CB 0.245 38.966 38.487 0.389 0.000 1.249 54 N HN 0.912 nan 8.380 nan 0.000 0.462 55 A N 1.342 124.340 122.820 0.297 0.000 2.566 55 A HA 0.005 4.330 4.320 0.008 0.000 0.245 55 A C 0.298 177.843 177.584 -0.065 0.000 1.056 55 A CA 0.378 52.382 52.037 -0.055 0.000 0.757 55 A CB 0.101 19.046 19.000 -0.091 0.000 0.979 55 A HN -0.035 nan 8.150 nan 0.000 0.508 56 K N 3.888 124.218 120.400 -0.116 0.000 2.171 56 K HA 0.289 4.614 4.320 0.008 0.000 0.274 56 K C -0.550 176.010 176.600 -0.066 0.000 1.110 56 K CA 0.299 56.571 56.287 -0.025 0.000 0.952 56 K CB -0.485 32.035 32.500 0.032 0.000 1.309 56 K HN 0.679 nan 8.250 nan 0.000 0.414 57 L N 2.432 123.610 121.223 -0.074 0.000 2.379 57 L HA 0.416 4.761 4.340 0.008 0.000 0.269 57 L C 0.309 177.157 176.870 -0.036 0.000 1.084 57 L CA -0.425 54.395 54.840 -0.033 0.000 0.802 57 L CB 0.916 42.980 42.059 0.007 0.000 1.175 57 L HN 0.412 nan 8.230 nan 0.000 0.448 58 E N 1.669 121.844 120.200 -0.041 0.000 2.363 58 E HA 0.367 4.722 4.350 0.008 0.000 0.281 58 E C -1.252 175.293 176.600 -0.091 0.000 0.953 58 E CA -0.765 55.606 56.400 -0.048 0.000 0.778 58 E CB 2.663 32.352 29.700 -0.019 0.000 1.220 58 E HN 0.396 nan 8.360 nan 0.000 0.431 59 I N 2.389 122.882 120.570 -0.129 0.000 2.741 59 I HA -0.048 4.127 4.170 0.008 0.000 0.288 59 I C 0.393 176.444 176.117 -0.111 0.000 1.192 59 I CA 0.768 61.975 61.300 -0.155 0.000 1.426 59 I CB 0.036 37.898 38.000 -0.231 0.000 1.367 59 I HN 0.436 nan 8.210 nan 0.000 0.563 60 T N 4.158 118.664 114.554 -0.080 0.000 2.749 60 T HA 0.240 4.595 4.350 0.008 0.000 0.295 60 T C 0.767 175.498 174.700 0.052 0.000 0.936 60 T CA -0.929 61.156 62.100 -0.024 0.000 1.060 60 T CB 1.240 70.093 68.868 -0.025 0.000 0.904 60 T HN 0.521 nan 8.240 nan 0.000 0.500 61 K N 1.539 121.997 120.400 0.098 0.000 2.366 61 K HA -0.022 4.303 4.320 0.008 0.000 0.198 61 K C 1.188 177.885 176.600 0.162 0.000 1.044 61 K CA 0.830 57.251 56.287 0.224 0.000 0.973 61 K CB 0.151 32.810 32.500 0.265 0.000 0.767 61 K HN 0.544 nan 8.250 nan 0.000 0.475 62 E N 0.763 121.024 120.200 0.102 0.000 2.479 62 E HA 0.051 4.405 4.350 0.008 0.000 0.193 62 E C -0.610 176.029 176.600 0.066 0.000 1.049 62 E CA 0.287 56.734 56.400 0.078 0.000 0.870 62 E CB 0.421 30.157 29.700 0.062 0.000 0.944 62 E HN 0.265 nan 8.360 nan 0.000 0.492 63 E N -0.102 120.138 120.200 0.066 0.000 2.277 63 E HA 0.326 4.681 4.350 0.008 0.000 0.266 63 E C -0.723 175.933 176.600 0.093 0.000 0.901 63 E CA -0.733 55.706 56.400 0.065 0.000 0.782 63 E CB 1.626 31.352 29.700 0.044 0.000 1.228 63 E HN -0.157 nan 8.360 nan 0.000 0.424 64 T N 2.769 117.385 114.554 0.103 0.000 2.829 64 T HA 0.081 4.436 4.350 0.008 0.000 0.293 64 T C 0.975 175.783 174.700 0.180 0.000 0.970 64 T CA 0.273 62.444 62.100 0.117 0.000 1.168 64 T CB -0.185 68.734 68.868 0.085 0.000 0.911 64 T HN 0.547 nan 8.240 nan 0.000 0.535 65 L N 1.701 123.024 121.223 0.167 0.000 4.759 65 L HA -0.257 4.088 4.340 0.008 0.000 0.419 65 L C 0.342 177.301 176.870 0.149 0.000 1.093 65 L CA 0.097 55.052 54.840 0.191 0.000 1.037 65 L CB -2.307 39.890 42.059 0.230 0.000 2.095 65 L HN 0.871 nan 8.230 nan 0.000 0.739 66 N N -2.057 116.703 118.700 0.099 0.000 2.642 66 N HA -0.121 4.624 4.740 0.008 0.000 0.269 66 N C -2.367 173.086 175.510 -0.095 0.000 1.073 66 N CA 0.645 53.713 53.050 0.030 0.000 0.748 66 N CB -0.652 37.891 38.487 0.094 0.000 0.894 66 N HN 0.379 nan 8.380 nan 0.000 0.548 67 P HA 0.249 nan 4.420 nan 0.000 0.276 67 P C 0.038 177.136 177.300 -0.337 0.000 1.252 67 P CA -0.467 62.318 63.100 -0.525 0.000 0.802 67 P CB 0.734 31.778 31.700 -1.094 0.000 1.035 68 I N 1.984 122.347 120.570 -0.344 0.000 2.371 68 I HA 0.268 4.443 4.170 0.008 0.000 0.290 68 I C 0.760 176.706 176.117 -0.285 0.000 1.028 68 I CA -0.069 61.083 61.300 -0.247 0.000 1.345 68 I CB -0.310 37.571 38.000 -0.198 0.000 1.407 68 I HN 0.294 nan 8.210 nan 0.000 0.501 69 I N 2.211 122.679 120.570 -0.171 0.000 3.145 69 I HA 0.580 4.755 4.170 0.008 0.000 0.313 69 I C -0.675 175.439 176.117 -0.006 0.000 1.122 69 I CA -1.189 60.045 61.300 -0.110 0.000 0.987 69 I CB 1.818 39.761 38.000 -0.095 0.000 1.236 69 I HN 0.455 nan 8.210 nan 0.000 0.453 70 Q N 2.107 121.942 119.800 0.058 0.000 2.286 70 Q HA 0.139 4.484 4.340 0.008 0.000 0.257 70 Q C -0.713 175.264 176.000 -0.038 0.000 0.941 70 Q CA -0.298 55.501 55.803 -0.006 0.000 0.912 70 Q CB 0.967 29.676 28.738 -0.049 0.000 1.192 70 Q HN 0.647 nan 8.270 nan 0.000 0.410 71 D N 1.652 122.020 120.400 -0.053 0.000 2.382 71 D HA 0.115 4.760 4.640 0.008 0.000 0.240 71 D C -0.884 175.387 176.300 -0.048 0.000 1.146 71 D CA 0.413 54.392 54.000 -0.034 0.000 0.897 71 D CB 0.816 41.607 40.800 -0.015 0.000 1.197 71 D HN 0.584 nan 8.370 nan 0.000 0.432 72 T N -0.490 114.051 114.554 -0.021 0.000 2.896 72 T HA 0.576 4.931 4.350 0.008 0.000 0.297 72 T C -0.686 174.013 174.700 -0.002 0.000 1.108 72 T CA -1.150 60.942 62.100 -0.014 0.000 1.004 72 T CB 1.654 70.522 68.868 -0.001 0.000 1.159 72 T HN 0.332 nan 8.240 nan 0.000 0.499 73 K N 0.840 121.242 120.400 0.003 0.000 2.545 73 K HA 0.442 4.767 4.320 0.008 0.000 0.252 73 K C -0.609 175.997 176.600 0.010 0.000 0.948 73 K CA -0.728 55.561 56.287 0.004 0.000 0.827 73 K CB 0.619 33.118 32.500 -0.001 0.000 1.128 73 K HN 0.751 nan 8.250 nan 0.000 0.429 74 K N 2.934 123.340 120.400 0.010 0.000 3.148 74 K HA -0.267 4.058 4.320 0.008 0.000 0.267 74 K C 0.540 177.150 176.600 0.018 0.000 0.996 74 K CA 0.781 57.076 56.287 0.013 0.000 0.737 74 K CB -1.588 30.918 32.500 0.011 0.000 1.308 74 K HN 1.169 nan 8.250 nan 0.000 0.470 75 G N -0.765 108.046 108.800 0.019 0.000 2.225 75 G HA2 -0.305 3.660 3.960 0.008 0.000 0.254 75 G HA3 -0.305 3.660 3.960 0.008 0.000 0.254 75 G C -0.121 174.796 174.900 0.029 0.000 0.988 75 G CA 0.512 45.626 45.100 0.023 0.000 0.625 75 G HN 0.173 nan 8.290 nan 0.000 0.527 76 K N 0.733 121.151 120.400 0.031 0.000 2.185 76 K HA 0.597 4.922 4.320 0.008 0.000 0.269 76 K C 0.749 177.373 176.600 0.039 0.000 0.987 76 K CA -0.735 55.580 56.287 0.047 0.000 0.865 76 K CB 1.748 34.281 32.500 0.055 0.000 1.090 76 K HN 0.293 nan 8.250 nan 0.000 0.450 77 L N 2.291 123.545 121.223 0.051 0.000 2.485 77 L HA 0.132 4.477 4.340 0.008 0.000 0.275 77 L C 1.047 177.881 176.870 -0.059 0.000 1.207 77 L CA 0.129 54.949 54.840 -0.035 0.000 0.855 77 L CB 0.135 42.174 42.059 -0.034 0.000 1.114 77 L HN 0.362 nan 8.230 nan 0.000 0.485 78 R N 2.490 122.880 120.500 -0.183 0.000 2.312 78 R HA 0.489 4.834 4.340 0.008 0.000 0.311 78 R C -1.501 174.612 176.300 -0.312 0.000 1.004 78 R CA -0.399 55.628 56.100 -0.121 0.000 0.902 78 R CB 0.622 30.883 30.300 -0.066 0.000 1.073 78 R HN 0.320 nan 8.270 nan 0.000 0.457 79 F N 3.041 123.025 119.950 0.057 0.000 2.540 79 F HA 0.324 4.857 4.527 0.009 0.000 0.317 79 F C -0.065 175.786 175.800 0.084 0.000 1.104 79 F CA -0.907 57.144 58.000 0.085 0.000 0.913 79 F CB 1.895 40.941 39.000 0.077 0.000 1.170 79 F HN 0.097 nan 8.300 nan 0.000 0.450 80 V N 4.495 124.592 119.914 0.305 0.000 2.614 80 V HA 0.336 4.461 4.120 0.008 0.000 0.291 80 V C 0.397 176.581 176.094 0.150 0.000 1.049 80 V CA -0.726 61.677 62.300 0.172 0.000 1.038 80 V CB 0.719 32.642 31.823 0.167 0.000 0.980 80 V HN 0.550 nan 8.190 nan 0.000 0.481 81 R N 2.909 123.423 120.500 0.023 0.000 2.577 81 R HA 0.314 4.659 4.340 0.008 0.000 0.269 81 R C -0.164 176.231 176.300 0.158 0.000 1.084 81 R CA -0.676 55.467 56.100 0.072 0.000 1.163 81 R CB 0.116 30.299 30.300 -0.195 0.000 1.100 81 R HN 0.599 nan 8.270 nan 0.000 0.547 82 N N 0.454 119.353 118.700 0.332 0.000 2.430 82 N HA 0.097 4.842 4.740 0.008 0.000 0.265 82 N C -0.712 175.109 175.510 0.518 0.000 1.100 82 N CA 0.048 53.346 53.050 0.413 0.000 0.961 82 N CB 0.735 39.419 38.487 0.330 0.000 1.075 82 N HN 0.347 nan 8.380 nan 0.000 0.478 83 C N 3.631 123.165 119.300 0.390 0.000 2.258 83 C HA 0.254 4.719 4.460 0.008 0.000 0.321 83 C C 0.535 175.603 174.990 0.129 0.000 1.168 83 C CA -1.150 58.002 59.018 0.223 0.000 1.531 83 C CB -1.565 26.202 27.740 0.045 0.000 2.095 83 C HN 0.646 nan 8.230 nan 0.000 0.449 84 F N 7.368 127.034 119.950 -0.473 0.000 2.549 84 F HA 0.162 4.689 4.527 -0.001 0.000 0.400 84 F C -1.160 174.262 175.800 -0.629 0.000 1.011 84 F CA -0.787 56.597 58.000 -1.026 0.000 1.148 84 F CB 0.853 38.614 39.000 -2.064 0.000 0.993 84 F HN 0.476 nan 8.300 nan 0.000 0.540 85 P HA 0.075 nan 4.420 nan 0.000 0.280 85 P C -0.723 176.283 177.300 -0.491 0.000 1.431 85 P CA 0.091 62.186 63.100 -1.675 0.000 1.058 85 P CB 0.216 31.062 31.700 -1.422 0.000 1.521 86 H N 0.306 119.470 119.070 0.156 0.000 2.505 86 H HA 0.245 4.808 4.556 0.011 0.000 0.351 86 H C -0.263 175.382 175.328 0.528 0.000 1.151 86 H CA 0.042 56.304 56.048 0.357 0.000 1.339 86 H CB 1.043 31.047 29.762 0.403 0.000 1.483 86 H HN 0.193 nan 8.280 nan 0.000 0.558 87 H N 0.801 120.114 119.070 0.404 0.000 2.638 87 H HA 0.331 4.894 4.556 0.013 0.000 0.303 87 H C 0.714 176.263 175.328 0.368 0.000 1.034 87 H CA 0.018 56.198 56.048 0.220 0.000 1.225 87 H CB 0.188 29.911 29.762 -0.066 0.000 1.394 87 H HN 0.998 nan 8.280 nan 0.000 0.477 88 G N 3.235 112.241 108.800 0.344 0.000 2.564 88 G HA2 -0.366 3.599 3.960 0.008 0.000 0.273 88 G HA3 -0.366 3.599 3.960 0.008 0.000 0.273 88 G C -0.809 174.294 174.900 0.337 0.000 1.242 88 G CA 0.106 45.368 45.100 0.270 0.000 0.951 88 G HN 0.637 nan 8.290 nan 0.000 0.564 89 Y N 0.697 121.039 120.300 0.071 0.000 2.411 89 Y HA 0.407 4.962 4.550 0.008 0.000 0.333 89 Y C 1.912 177.516 175.900 -0.494 0.000 1.186 89 Y CA 0.630 58.513 58.100 -0.363 0.000 1.381 89 Y CB 0.775 39.029 38.460 -0.343 0.000 1.273 89 Y HN 0.612 nan 8.280 nan 0.000 0.546 90 I N -1.103 118.958 120.570 -0.847 0.000 3.928 90 I HA 0.330 4.505 4.170 0.008 0.000 0.335 90 I C -0.553 175.005 176.117 -0.932 0.000 1.325 90 I CA -0.034 60.810 61.300 -0.760 0.000 1.107 90 I CB -0.109 37.445 38.000 -0.744 0.000 1.014 90 I HN 0.501 nan 8.210 nan 0.000 0.400 91 H N -0.390 118.441 119.070 -0.398 0.000 2.907 91 H HA 0.484 5.046 4.556 0.010 0.000 0.361 91 H C -0.620 174.565 175.328 -0.239 0.000 1.194 91 H CA -1.016 54.854 56.048 -0.297 0.000 1.152 91 H CB 0.570 30.222 29.762 -0.184 0.000 1.867 91 H HN -0.045 nan 8.280 nan 0.000 0.561 92 N N 1.129 119.775 118.700 -0.089 0.000 2.442 92 N HA 0.037 4.782 4.740 0.008 0.000 0.265 92 N C -1.234 174.238 175.510 -0.064 0.000 1.138 92 N CA 0.144 53.127 53.050 -0.111 0.000 0.956 92 N CB 0.433 38.836 38.487 -0.141 0.000 1.067 92 N HN 0.452 nan 8.380 nan 0.000 0.474 93 Y N 1.125 121.290 120.300 -0.224 0.000 2.364 93 Y HA 0.634 5.189 4.550 0.008 0.000 0.340 93 Y C 0.423 176.168 175.900 -0.258 0.000 0.975 93 Y CA -0.288 57.676 58.100 -0.228 0.000 1.089 93 Y CB 1.104 39.407 38.460 -0.262 0.000 1.192 93 Y HN 0.580 nan 8.280 nan 0.000 0.454 94 G N 2.089 110.489 108.800 -0.668 0.000 2.677 94 G HA2 0.746 4.711 3.960 0.008 0.000 0.283 94 G HA3 0.746 4.711 3.960 0.008 0.000 0.283 94 G C -1.942 172.575 174.900 -0.639 0.000 1.221 94 G CA -0.324 44.476 45.100 -0.500 0.000 0.851 94 G HN 1.046 nan 8.290 nan 0.000 0.504 95 A N -1.460 121.060 122.820 -0.499 0.000 2.602 95 A HA 0.762 5.087 4.320 0.008 0.000 0.290 95 A C -2.017 175.317 177.584 -0.417 0.000 1.114 95 A CA -0.615 51.117 52.037 -0.508 0.000 0.683 95 A CB 1.087 19.866 19.000 -0.370 0.000 1.281 95 A HN 0.731 nan 8.150 nan 0.000 0.416 96 F N 1.524 121.280 119.950 -0.324 0.000 2.408 96 F HA 0.512 5.044 4.527 0.009 0.000 0.344 96 F C -1.873 173.743 175.800 -0.308 0.000 1.112 96 F CA -2.485 55.316 58.000 -0.330 0.000 1.096 96 F CB 1.211 39.963 39.000 -0.413 0.000 1.129 96 F HN 0.232 nan 8.300 nan 0.000 0.486 97 P HA 0.074 nan 4.420 nan 0.000 0.274 97 P C -0.964 176.150 177.300 -0.310 0.000 1.231 97 P CA -0.071 62.926 63.100 -0.171 0.000 0.790 97 P CB 0.791 32.398 31.700 -0.154 0.000 0.951 98 Q N -2.016 117.476 119.800 -0.514 0.000 2.479 98 Q HA -0.101 4.244 4.340 0.008 0.000 0.282 98 Q C -0.291 175.342 176.000 -0.611 0.000 1.279 98 Q CA 0.821 55.826 55.803 -1.330 0.000 0.815 98 Q CB -2.590 25.435 28.738 -1.188 0.000 1.204 98 Q HN 0.808 nan 8.270 nan 0.000 0.444 99 T N -3.341 111.147 114.554 -0.109 0.000 2.906 99 T HA 0.763 5.118 4.350 0.008 0.000 0.295 99 T C -1.264 173.789 174.700 0.588 0.000 1.075 99 T CA -0.752 61.510 62.100 0.269 0.000 1.005 99 T CB 2.428 71.380 68.868 0.141 0.000 1.136 99 T HN 0.320 nan 8.240 nan 0.000 0.498 100 W N 1.066 122.578 121.300 0.353 0.000 3.425 100 W HA 0.591 5.256 4.660 0.008 0.000 0.318 100 W C -1.720 174.955 176.519 0.261 0.000 1.201 100 W CA -0.821 56.731 57.345 0.346 0.000 1.212 100 W CB 1.861 31.591 29.460 0.450 0.000 1.355 100 W HN 0.770 nan 8.180 nan 0.000 0.515 101 E N 3.497 123.649 120.200 -0.080 0.000 2.001 101 E HA 0.092 4.447 4.350 0.008 0.000 0.279 101 E C -0.301 175.970 176.600 -0.549 0.000 1.045 101 E CA 0.036 56.363 56.400 -0.122 0.000 0.833 101 E CB 0.314 30.003 29.700 -0.019 0.000 1.077 101 E HN 0.227 nan 8.360 nan 0.000 0.397 102 D N 5.342 125.421 120.400 -0.535 0.000 2.451 102 D HA -0.042 4.603 4.640 0.008 0.000 0.254 102 D C -1.622 174.452 176.300 -0.376 0.000 1.204 102 D CA -1.256 52.288 54.000 -0.760 0.000 0.896 102 D CB 1.224 41.782 40.800 -0.403 0.000 1.136 102 D HN 0.265 nan 8.370 nan 0.000 0.499 103 P HA -0.033 nan 4.420 nan 0.000 0.233 103 P C 0.418 177.679 177.300 -0.064 0.000 1.167 103 P CA 0.558 63.569 63.100 -0.148 0.000 0.770 103 P CB 0.391 32.054 31.700 -0.061 0.000 0.837 104 N N -0.207 118.449 118.700 -0.074 0.000 2.280 104 N HA 0.064 4.809 4.740 0.008 0.000 0.192 104 N C 0.280 175.781 175.510 -0.016 0.000 1.109 104 N CA 0.266 53.304 53.050 -0.020 0.000 0.855 104 N CB 0.875 39.366 38.487 0.006 0.000 0.974 104 N HN 0.143 nan 8.380 nan 0.000 0.482 105 V N -1.441 118.461 119.914 -0.020 0.000 2.448 105 V HA 0.462 4.587 4.120 0.008 0.000 0.295 105 V C 0.335 176.469 176.094 0.066 0.000 1.025 105 V CA -1.124 61.162 62.300 -0.023 0.000 0.859 105 V CB 1.733 33.485 31.823 -0.119 0.000 0.988 105 V HN -0.068 nan 8.190 nan 0.000 0.431 106 S N 3.420 119.152 115.700 0.055 0.000 2.481 106 S HA 0.347 4.822 4.470 0.008 0.000 0.276 106 S C -0.093 174.584 174.600 0.129 0.000 1.247 106 S CA -0.219 58.048 58.200 0.111 0.000 1.053 106 S CB -0.446 62.785 63.200 0.051 0.000 0.925 106 S HN 0.871 nan 8.310 nan 0.000 0.491 107 H N 6.193 125.268 119.070 0.009 0.000 2.683 107 H HA 0.230 4.791 4.556 0.009 0.000 0.339 107 H C -1.270 174.093 175.328 0.058 0.000 1.081 107 H CA -1.561 54.522 56.048 0.059 0.000 1.432 107 H CB 0.525 30.338 29.762 0.086 0.000 1.462 107 H HN 0.460 nan 8.280 nan 0.000 0.557 108 P HA -0.141 nan 4.420 nan 0.000 0.215 108 P C 0.635 178.037 177.300 0.169 0.000 1.157 108 P CA 1.182 64.362 63.100 0.134 0.000 0.863 108 P CB 0.545 32.312 31.700 0.112 0.000 0.787 109 E N 0.120 120.479 120.200 0.265 0.000 2.058 109 E HA -0.133 4.222 4.350 0.008 0.000 0.194 109 E C 1.972 178.603 176.600 0.052 0.000 0.997 109 E CA 2.353 58.948 56.400 0.326 0.000 0.801 109 E CB -1.420 28.668 29.700 0.646 0.000 0.746 109 E HN 0.412 nan 8.360 nan 0.000 0.450 110 T N -3.072 111.472 114.554 -0.017 0.000 2.990 110 T HA 0.286 4.641 4.350 0.008 0.000 0.250 110 T C 0.439 175.061 174.700 -0.130 0.000 1.041 110 T CA 0.033 62.009 62.100 -0.206 0.000 1.010 110 T CB 0.221 68.867 68.868 -0.371 0.000 1.003 110 T HN -0.060 nan 8.240 nan 0.000 0.499 111 K N 0.188 120.570 120.400 -0.030 0.000 3.379 111 K HA -0.031 4.294 4.320 0.008 0.000 0.300 111 K C -0.151 176.424 176.600 -0.041 0.000 1.302 111 K CA 0.789 57.063 56.287 -0.022 0.000 0.877 111 K CB -2.058 30.415 32.500 -0.044 0.000 1.343 111 K HN 0.852 nan 8.250 nan 0.000 0.488 112 A N -0.600 122.185 122.820 -0.058 0.000 2.539 112 A HA 0.708 5.033 4.320 0.008 0.000 0.296 112 A C -0.136 177.403 177.584 -0.075 0.000 1.073 112 A CA -0.397 51.583 52.037 -0.096 0.000 0.700 112 A CB 1.347 20.238 19.000 -0.182 0.000 1.296 112 A HN 0.585 nan 8.150 nan 0.000 0.405 113 V N 0.514 120.402 119.914 -0.043 0.000 2.963 113 V HA 0.622 4.747 4.120 0.008 0.000 0.306 113 V C 0.890 176.900 176.094 -0.141 0.000 1.077 113 V CA 0.176 62.479 62.300 0.004 0.000 1.124 113 V CB 0.275 32.093 31.823 -0.010 0.000 0.987 113 V HN 1.572 nan 8.190 nan 0.000 0.487 114 G N 2.323 111.101 108.800 -0.038 0.000 2.636 114 G HA2 0.257 4.222 3.960 0.008 0.000 0.246 114 G HA3 0.257 4.222 3.960 0.008 0.000 0.246 114 G C 0.285 175.104 174.900 -0.134 0.000 1.216 114 G CA 0.237 45.253 45.100 -0.140 0.000 0.854 114 G HN 1.170 nan 8.290 nan 0.000 0.572 115 D N -1.638 118.692 120.400 -0.117 0.000 2.349 115 D HA -0.038 4.607 4.640 0.008 0.000 0.224 115 D C 1.109 177.406 176.300 -0.004 0.000 1.029 115 D CA 0.016 53.981 54.000 -0.059 0.000 0.879 115 D CB -0.007 40.770 40.800 -0.038 0.000 0.906 115 D HN 0.394 nan 8.370 nan 0.000 0.528 116 N N -0.591 118.076 118.700 -0.054 0.000 2.850 116 N HA -0.159 4.586 4.740 0.008 0.000 0.249 116 N C -1.449 174.323 175.510 0.437 0.000 1.060 116 N CA 1.060 54.196 53.050 0.142 0.000 0.825 116 N CB -0.939 37.688 38.487 0.233 0.000 1.132 116 N HN 0.373 nan 8.380 nan 0.000 0.564 117 D N -1.374 119.192 120.400 0.277 0.000 2.531 117 D HA 0.489 5.134 4.640 0.008 0.000 0.244 117 D C -2.510 173.927 176.300 0.228 0.000 1.090 117 D CA -1.309 52.846 54.000 0.258 0.000 0.989 117 D CB 1.583 42.428 40.800 0.076 0.000 1.433 117 D HN -0.114 nan 8.370 nan 0.000 0.492 118 P HA 0.098 nan 4.420 nan 0.000 0.269 118 P C 0.054 177.330 177.300 -0.040 0.000 1.217 118 P CA -0.125 62.952 63.100 -0.038 0.000 0.783 118 P CB 0.669 32.160 31.700 -0.347 0.000 0.898 119 I N 1.811 122.368 120.570 -0.021 0.000 2.529 119 I HA 0.051 4.225 4.170 0.008 0.000 0.284 119 I C 0.051 176.017 176.117 -0.252 0.000 1.082 119 I CA -0.159 61.105 61.300 -0.059 0.000 1.406 119 I CB 0.358 38.357 38.000 -0.002 0.000 1.405 119 I HN 0.206 nan 8.210 nan 0.000 0.548 120 D N 6.850 127.095 120.400 -0.259 0.000 2.350 120 D HA 0.273 4.918 4.640 0.008 0.000 0.249 120 D C -0.601 175.345 176.300 -0.590 0.000 1.119 120 D CA 0.039 53.769 54.000 -0.450 0.000 0.886 120 D CB 1.793 42.393 40.800 -0.334 0.000 1.195 120 D HN 0.134 nan 8.370 nan 0.000 0.437 121 V N 2.952 122.392 119.914 -0.790 0.000 2.487 121 V HA 0.322 4.447 4.120 0.008 0.000 0.298 121 V C 0.015 175.717 176.094 -0.654 0.000 1.028 121 V CA -0.826 61.006 62.300 -0.781 0.000 0.860 121 V CB 1.662 32.869 31.823 -1.026 0.000 0.991 121 V HN 0.306 nan 8.190 nan 0.000 0.427 122 L N 4.165 125.085 121.223 -0.505 0.000 2.276 122 L HA 0.579 4.924 4.340 0.008 0.000 0.286 122 L C 0.128 176.803 176.870 -0.325 0.000 1.024 122 L CA -0.246 54.330 54.840 -0.440 0.000 0.826 122 L CB 1.278 42.933 42.059 -0.673 0.000 1.211 122 L HN 0.569 nan 8.230 nan 0.000 0.422 123 E N 4.903 124.962 120.200 -0.235 0.000 2.109 123 E HA 0.190 4.545 4.350 0.008 0.000 0.278 123 E C 0.344 176.856 176.600 -0.147 0.000 0.954 123 E CA -0.434 55.856 56.400 -0.184 0.000 0.779 123 E CB 1.696 31.296 29.700 -0.167 0.000 1.093 123 E HN 0.714 nan 8.360 nan 0.000 0.401 124 I N 1.644 122.102 120.570 -0.186 0.000 3.861 124 I HA 0.381 4.556 4.170 0.008 0.000 0.329 124 I C 0.835 176.849 176.117 -0.171 0.000 1.321 124 I CA -0.635 60.518 61.300 -0.245 0.000 1.126 124 I CB 0.272 37.960 38.000 -0.520 0.000 1.018 124 I HN 0.264 nan 8.210 nan 0.000 0.407 125 G N 1.951 110.710 108.800 -0.068 0.000 2.653 125 G HA2 0.101 4.066 3.960 0.008 0.000 0.265 125 G HA3 0.101 4.066 3.960 0.008 0.000 0.265 125 G C 0.791 175.723 174.900 0.054 0.000 1.237 125 G CA 0.240 45.368 45.100 0.048 0.000 0.946 125 G HN 0.609 nan 8.290 nan 0.000 0.522 126 E N -1.280 118.972 120.200 0.088 0.000 2.072 126 E HA -0.055 4.300 4.350 0.008 0.000 0.190 126 E C 0.625 177.240 176.600 0.024 0.000 0.982 126 E CA 0.980 57.421 56.400 0.069 0.000 0.803 126 E CB -0.327 29.421 29.700 0.080 0.000 0.755 126 E HN 0.250 nan 8.360 nan 0.000 0.453 127 T N 1.997 116.563 114.554 0.020 0.000 2.869 127 T HA 0.310 4.665 4.350 0.008 0.000 0.295 127 T C 0.323 175.014 174.700 -0.014 0.000 0.987 127 T CA -0.449 61.664 62.100 0.022 0.000 1.109 127 T CB 0.882 69.774 68.868 0.039 0.000 0.932 127 T HN 0.091 nan 8.240 nan 0.000 0.518 128 I N 2.808 123.378 120.570 -0.001 0.000 2.556 128 I HA 0.328 4.503 4.170 0.008 0.000 0.284 128 I C 1.008 177.140 176.117 0.025 0.000 1.114 128 I CA -0.422 60.862 61.300 -0.026 0.000 1.418 128 I CB 0.533 38.547 38.000 0.023 0.000 1.394 128 I HN 0.683 nan 8.210 nan 0.000 0.552 129 A N 6.780 129.593 122.820 -0.012 0.000 2.257 129 A HA 0.642 4.967 4.320 0.008 0.000 0.290 129 A C -0.830 176.802 177.584 0.080 0.000 1.201 129 A CA -0.169 51.867 52.037 -0.002 0.000 0.863 129 A CB 0.548 19.475 19.000 -0.122 0.000 1.256 129 A HN 0.698 nan 8.150 nan 0.000 0.506 130 Y N -2.786 117.503 120.300 -0.018 0.000 2.499 130 Y HA 0.637 5.192 4.550 0.007 0.000 0.347 130 Y C -0.057 175.838 175.900 -0.009 0.000 0.987 130 Y CA -0.957 57.142 58.100 -0.001 0.000 1.044 130 Y CB 0.474 38.944 38.460 0.017 0.000 1.245 130 Y HN 0.439 nan 8.280 nan 0.000 0.461 131 T N 3.086 117.705 114.554 0.109 0.000 2.871 131 T HA 0.371 4.726 4.350 0.008 0.000 0.296 131 T C 1.127 175.838 174.700 0.020 0.000 0.998 131 T CA 1.676 63.795 62.100 0.032 0.000 1.162 131 T CB -0.032 68.909 68.868 0.122 0.000 0.947 131 T HN 1.492 nan 8.240 nan 0.000 0.536 132 G N 2.810 111.544 108.800 -0.110 0.000 2.176 132 G HA2 -0.234 3.731 3.960 0.008 0.000 0.232 132 G HA3 -0.234 3.731 3.960 0.008 0.000 0.232 132 G C 0.120 174.909 174.900 -0.185 0.000 0.986 132 G CA 0.160 45.203 45.100 -0.094 0.000 0.643 132 G HN 0.830 nan 8.290 nan 0.000 0.522 133 Q N 0.360 119.872 119.800 -0.481 0.000 2.392 133 Q HA 0.474 4.819 4.340 0.008 0.000 0.262 133 Q C -0.258 175.533 176.000 -0.347 0.000 1.003 133 Q CA -0.053 55.326 55.803 -0.707 0.000 0.888 133 Q CB 0.921 28.893 28.738 -1.277 0.000 1.260 133 Q HN 0.297 nan 8.270 nan 0.000 0.435 134 V N 5.478 125.266 119.914 -0.210 0.000 2.313 134 V HA 0.300 4.425 4.120 0.008 0.000 0.278 134 V C -0.494 175.552 176.094 -0.080 0.000 1.017 134 V CA -0.467 61.728 62.300 -0.174 0.000 0.823 134 V CB 0.837 32.503 31.823 -0.261 0.000 1.010 134 V HN 0.786 nan 8.190 nan 0.000 0.443 135 K N 3.463 123.810 120.400 -0.087 0.000 2.281 135 K HA 0.836 5.161 4.320 0.008 0.000 0.242 135 K C -1.062 175.540 176.600 0.003 0.000 0.971 135 K CA -1.132 55.135 56.287 -0.034 0.000 0.834 135 K CB 2.074 34.540 32.500 -0.056 0.000 1.181 135 K HN 0.278 nan 8.250 nan 0.000 0.435 136 Q N 1.249 121.064 119.800 0.024 0.000 2.303 136 Q HA 0.342 4.687 4.340 0.008 0.000 0.257 136 Q C -0.575 175.455 176.000 0.049 0.000 0.941 136 Q CA -0.684 55.144 55.803 0.040 0.000 0.931 136 Q CB 1.801 30.558 28.738 0.031 0.000 1.215 136 Q HN 0.563 nan 8.270 nan 0.000 0.437 137 V N -0.722 119.250 119.914 0.097 0.000 3.046 137 V HA 0.773 4.898 4.120 0.008 0.000 0.316 137 V C -0.956 175.232 176.094 0.157 0.000 1.104 137 V CA -1.191 61.179 62.300 0.115 0.000 1.006 137 V CB 2.133 34.040 31.823 0.139 0.000 1.058 137 V HN 0.741 nan 8.190 nan 0.000 0.440 138 K N 2.298 122.773 120.400 0.126 0.000 2.221 138 K HA 0.866 5.191 4.320 0.008 0.000 0.258 138 K C -0.396 176.304 176.600 0.167 0.000 0.944 138 K CA -0.333 56.039 56.287 0.141 0.000 0.823 138 K CB 2.200 34.741 32.500 0.069 0.000 1.113 138 K HN 1.192 nan 8.250 nan 0.000 0.431 139 A N 3.988 126.950 122.820 0.236 0.000 2.366 139 A HA 0.329 4.654 4.320 0.008 0.000 0.272 139 A C 0.586 178.228 177.584 0.096 0.000 1.135 139 A CA -0.756 51.383 52.037 0.171 0.000 0.804 139 A CB 0.002 19.126 19.000 0.207 0.000 1.064 139 A HN 0.883 nan 8.150 nan 0.000 0.499 140 L N 2.130 123.380 121.223 0.045 0.000 2.537 140 L HA 0.424 4.769 4.340 0.008 0.000 0.224 140 L C 1.194 178.077 176.870 0.022 0.000 1.065 140 L CA 0.705 55.563 54.840 0.030 0.000 0.860 140 L CB 0.100 42.163 42.059 0.006 0.000 1.086 140 L HN 0.883 nan 8.230 nan 0.000 0.482 141 G N -0.189 108.617 108.800 0.010 0.000 2.321 141 G HA2 0.448 4.413 3.960 0.008 0.000 0.296 141 G HA3 0.448 4.413 3.960 0.008 0.000 0.296 141 G C -2.178 172.726 174.900 0.005 0.000 1.287 141 G CA -0.361 44.743 45.100 0.008 0.000 0.846 141 G HN -0.127 nan 8.290 nan 0.000 0.508 142 I N -0.643 119.943 120.570 0.026 0.000 2.787 142 I HA 0.667 4.842 4.170 0.008 0.000 0.294 142 I C -1.106 175.116 176.117 0.174 0.000 1.365 142 I CA -1.043 60.311 61.300 0.090 0.000 1.029 142 I CB 2.028 40.092 38.000 0.106 0.000 1.313 142 I HN 0.636 nan 8.210 nan 0.000 0.431 143 M N 5.917 125.656 119.600 0.232 0.000 2.598 143 M HA 0.644 5.129 4.480 0.008 0.000 0.317 143 M C -0.476 176.052 176.300 0.380 0.000 1.179 143 M CA -0.729 54.740 55.300 0.282 0.000 0.936 143 M CB 2.121 34.827 32.600 0.177 0.000 1.713 143 M HN 0.619 nan 8.290 nan 0.000 0.460 144 A N 3.033 126.041 122.820 0.314 0.000 2.690 144 A HA 0.558 4.883 4.320 0.008 0.000 0.342 144 A C -0.942 176.499 177.584 -0.238 0.000 1.410 144 A CA -0.523 51.394 52.037 -0.199 0.000 0.958 144 A CB -0.108 18.571 19.000 -0.535 0.000 1.153 144 A HN 0.724 nan 8.150 nan 0.000 0.497 145 L N 2.333 123.307 121.223 -0.414 0.000 2.371 145 L HA 0.498 4.843 4.340 0.008 0.000 0.272 145 L C -0.328 176.198 176.870 -0.573 0.000 1.124 145 L CA -0.229 54.127 54.840 -0.805 0.000 0.816 145 L CB 1.087 42.689 42.059 -0.760 0.000 1.129 145 L HN 0.576 nan 8.230 nan 0.000 0.448 146 L N 4.569 125.482 121.223 -0.516 0.000 2.297 146 L HA 0.343 4.688 4.340 0.008 0.000 0.277 146 L C -0.882 175.822 176.870 -0.277 0.000 1.040 146 L CA -0.417 54.206 54.840 -0.361 0.000 0.867 146 L CB 0.524 42.411 42.059 -0.286 0.000 1.244 146 L HN 0.672 nan 8.230 nan 0.000 0.433 147 D N 4.158 124.421 120.400 -0.228 0.000 2.441 147 D HA 0.052 4.697 4.640 0.008 0.000 0.221 147 D C 0.143 176.371 176.300 -0.120 0.000 1.156 147 D CA -0.271 53.649 54.000 -0.134 0.000 0.896 147 D CB 0.631 41.396 40.800 -0.059 0.000 1.028 147 D HN 0.382 nan 8.370 nan 0.000 0.509 148 E N 2.664 122.792 120.200 -0.119 0.000 0.773 148 E HA -0.144 4.211 4.350 0.008 0.000 0.322 148 E C 1.163 177.705 176.600 -0.096 0.000 0.646 148 E CA 1.661 57.998 56.400 -0.105 0.000 1.177 148 E CB -0.932 28.712 29.700 -0.093 0.000 0.624 148 E HN 0.794 nan 8.360 nan 0.000 0.334 149 G N 2.697 111.433 108.800 -0.107 0.000 2.349 149 G HA2 -0.255 3.710 3.960 0.008 0.000 0.213 149 G HA3 -0.255 3.710 3.960 0.008 0.000 0.213 149 G C -0.093 174.733 174.900 -0.124 0.000 1.044 149 G CA 0.042 45.083 45.100 -0.098 0.000 0.633 149 G HN 0.515 nan 8.290 nan 0.000 0.506 150 E N 0.451 120.561 120.200 -0.150 0.000 2.299 150 E HA 0.595 4.950 4.350 0.008 0.000 0.265 150 E C -0.950 175.475 176.600 -0.291 0.000 0.911 150 E CA -0.750 55.534 56.400 -0.195 0.000 0.789 150 E CB 1.547 31.155 29.700 -0.152 0.000 1.246 150 E HN 0.026 nan 8.360 nan 0.000 0.427 151 T N 1.598 115.906 114.554 -0.409 0.000 2.799 151 T HA 0.100 4.455 4.350 0.008 0.000 0.296 151 T C -0.659 173.741 174.700 -0.500 0.000 0.947 151 T CA 0.256 61.997 62.100 -0.598 0.000 1.141 151 T CB -0.000 68.321 68.868 -0.912 0.000 0.891 151 T HN 0.356 nan 8.240 nan 0.000 0.533 152 D N 3.408 123.519 120.400 -0.483 0.000 2.400 152 D HA 0.219 4.864 4.640 0.008 0.000 0.272 152 D C -0.784 175.357 176.300 -0.264 0.000 1.220 152 D CA -0.690 53.141 54.000 -0.281 0.000 0.897 152 D CB 0.217 40.898 40.800 -0.198 0.000 1.134 152 D HN 0.464 nan 8.370 nan 0.000 0.507 153 W N 3.045 124.269 121.300 -0.128 0.000 2.193 153 W HA 0.184 4.848 4.660 0.008 0.000 0.338 153 W C 0.842 177.263 176.519 -0.164 0.000 1.310 153 W CA -0.261 57.031 57.345 -0.089 0.000 1.243 153 W CB 0.722 30.166 29.460 -0.028 0.000 1.165 153 W HN -0.071 nan 8.180 nan 0.000 0.566 154 K N 3.264 123.721 120.400 0.095 0.000 2.450 154 K HA 0.365 4.690 4.320 0.008 0.000 0.257 154 K C -0.883 175.662 176.600 -0.092 0.000 0.953 154 K CA -0.945 55.267 56.287 -0.124 0.000 0.844 154 K CB 1.365 33.688 32.500 -0.294 0.000 1.103 154 K HN 0.187 nan 8.250 nan 0.000 0.429 155 V N 4.686 124.484 119.914 -0.192 0.000 2.530 155 V HA 0.247 4.372 4.120 0.008 0.000 0.282 155 V C 0.647 176.603 176.094 -0.229 0.000 1.048 155 V CA -0.524 61.666 62.300 -0.184 0.000 0.997 155 V CB 0.646 32.319 31.823 -0.250 0.000 0.987 155 V HN 0.542 nan 8.190 nan 0.000 0.477 156 I N 4.849 125.328 120.570 -0.150 0.000 2.304 156 I HA 0.632 4.807 4.170 0.008 0.000 0.291 156 I C 0.424 176.466 176.117 -0.125 0.000 1.018 156 I CA 0.373 61.573 61.300 -0.166 0.000 1.260 156 I CB 1.062 38.986 38.000 -0.127 0.000 1.390 156 I HN 0.748 nan 8.210 nan 0.000 0.475 157 A N 7.057 129.786 122.820 -0.152 0.000 2.530 157 A HA 0.914 5.239 4.320 0.008 0.000 0.288 157 A C -1.298 176.231 177.584 -0.091 0.000 1.172 157 A CA -0.605 51.385 52.037 -0.077 0.000 0.733 157 A CB 1.861 20.830 19.000 -0.052 0.000 1.320 157 A HN 0.656 nan 8.150 nan 0.000 0.419 158 I N 0.107 120.657 120.570 -0.034 0.000 2.656 158 I HA 0.304 4.479 4.170 0.008 0.000 0.292 158 I C -1.156 174.960 176.117 -0.001 0.000 1.144 158 I CA -0.541 60.737 61.300 -0.035 0.000 1.038 158 I CB 1.846 39.835 38.000 -0.019 0.000 1.244 158 I HN 0.750 nan 8.210 nan 0.000 0.420 159 D N 6.785 127.181 120.400 -0.008 0.000 2.493 159 D HA 0.024 4.669 4.640 0.008 0.000 0.240 159 D C 1.498 177.808 176.300 0.016 0.000 1.142 159 D CA 0.216 54.218 54.000 0.004 0.000 0.872 159 D CB 0.951 41.750 40.800 -0.001 0.000 1.173 159 D HN 0.573 nan 8.370 nan 0.000 0.467 160 I N 1.454 122.036 120.570 0.020 0.000 2.567 160 I HA -0.206 3.969 4.170 0.008 0.000 0.257 160 I C 1.031 177.156 176.117 0.013 0.000 1.184 160 I CA 0.755 62.064 61.300 0.016 0.000 1.451 160 I CB -0.222 37.786 38.000 0.013 0.000 1.089 160 I HN 0.151 nan 8.210 nan 0.000 0.441 161 N N 1.330 120.040 118.700 0.016 0.000 2.467 161 N HA -0.035 4.710 4.740 0.008 0.000 0.184 161 N C 0.121 175.641 175.510 0.018 0.000 1.106 161 N CA 0.434 53.494 53.050 0.017 0.000 0.892 161 N CB -0.312 38.189 38.487 0.024 0.000 0.969 161 N HN 0.563 nan 8.380 nan 0.000 0.454 162 D N 0.836 121.248 120.400 0.020 0.000 2.443 162 D HA 0.035 4.680 4.640 0.008 0.000 0.239 162 D C -1.422 174.885 176.300 0.012 0.000 1.136 162 D CA -1.462 52.553 54.000 0.026 0.000 0.879 162 D CB 1.523 42.350 40.800 0.044 0.000 1.195 162 D HN -0.063 nan 8.370 nan 0.000 0.443 163 P HA -0.111 nan 4.420 nan 0.000 0.218 163 P C 0.888 178.166 177.300 -0.036 0.000 1.146 163 P CA 1.026 64.121 63.100 -0.009 0.000 0.813 163 P CB 0.161 31.858 31.700 -0.005 0.000 0.778 164 L N -2.160 119.035 121.223 -0.047 0.000 2.592 164 L HA 0.165 4.510 4.340 0.008 0.000 0.227 164 L C 2.228 179.039 176.870 -0.098 0.000 1.127 164 L CA 0.172 54.941 54.840 -0.119 0.000 0.884 164 L CB -0.651 41.306 42.059 -0.169 0.000 1.065 164 L HN -0.077 nan 8.230 nan 0.000 0.457 165 A N 1.444 124.244 122.820 -0.034 0.000 1.892 165 A HA -0.156 4.169 4.320 0.008 0.000 0.218 165 A C -0.146 177.419 177.584 -0.031 0.000 1.188 165 A CA 1.740 53.767 52.037 -0.016 0.000 0.631 165 A CB -1.658 17.342 19.000 0.001 0.000 0.822 165 A HN 0.261 nan 8.150 nan 0.000 0.447 166 P HA -0.133 nan 4.420 nan 0.000 0.219 166 P C 0.868 178.142 177.300 -0.043 0.000 1.146 166 P CA 1.395 64.475 63.100 -0.032 0.000 0.808 166 P CB -0.020 31.662 31.700 -0.029 0.000 0.779 167 K N -1.474 118.865 120.400 -0.100 0.000 2.404 167 K HA 0.139 4.464 4.320 0.008 0.000 0.194 167 K C 0.176 176.725 176.600 -0.085 0.000 1.023 167 K CA 0.142 56.356 56.287 -0.122 0.000 1.094 167 K CB 0.305 32.613 32.500 -0.320 0.000 0.841 167 K HN 0.118 nan 8.250 nan 0.000 0.523 168 L N 2.136 123.327 121.223 -0.054 0.000 2.301 168 L HA 0.228 4.573 4.340 0.008 0.000 0.278 168 L C 0.089 176.985 176.870 0.044 0.000 1.022 168 L CA 0.071 54.929 54.840 0.029 0.000 0.854 168 L CB 1.031 43.120 42.059 0.050 0.000 1.226 168 L HN 0.158 nan 8.230 nan 0.000 0.429 169 N N 0.786 119.523 118.700 0.061 0.000 2.382 169 N HA 0.092 4.837 4.740 0.008 0.000 0.200 169 N C -0.004 175.538 175.510 0.054 0.000 1.122 169 N CA 0.068 53.148 53.050 0.049 0.000 0.870 169 N CB 1.625 40.138 38.487 0.043 0.000 1.176 169 N HN 0.517 nan 8.380 nan 0.000 0.474 170 D N -0.619 119.820 120.400 0.065 0.000 2.664 170 D HA 0.213 4.858 4.640 0.008 0.000 0.292 170 D C 0.663 176.998 176.300 0.058 0.000 1.214 170 D CA -0.676 53.356 54.000 0.054 0.000 0.932 170 D CB 1.729 42.556 40.800 0.046 0.000 1.420 170 D HN -0.262 nan 8.370 nan 0.000 0.471 171 I N 1.363 121.958 120.570 0.041 0.000 2.361 171 I HA -0.178 3.997 4.170 0.008 0.000 0.251 171 I C 1.556 177.704 176.117 0.052 0.000 1.133 171 I CA 1.706 63.027 61.300 0.034 0.000 1.413 171 I CB -0.222 37.783 38.000 0.009 0.000 1.073 171 I HN 0.351 nan 8.210 nan 0.000 0.424 172 E N 0.408 120.640 120.200 0.054 0.000 2.153 172 E HA -0.205 4.150 4.350 0.008 0.000 0.194 172 E C 1.747 178.408 176.600 0.101 0.000 0.988 172 E CA 1.374 57.810 56.400 0.060 0.000 0.811 172 E CB -0.384 29.344 29.700 0.047 0.000 0.746 172 E HN 0.518 nan 8.360 nan 0.000 0.466 173 D N -0.192 120.296 120.400 0.147 0.000 2.224 173 D HA -0.072 4.573 4.640 0.008 0.000 0.205 173 D C 1.813 178.324 176.300 0.351 0.000 0.965 173 D CA 0.553 54.712 54.000 0.265 0.000 0.852 173 D CB 0.033 41.000 40.800 0.277 0.000 0.947 173 D HN 0.086 nan 8.370 nan 0.000 0.494 174 V N 1.302 121.363 119.914 0.246 0.000 2.427 174 V HA -0.193 3.932 4.120 0.008 0.000 0.248 174 V C 2.286 178.548 176.094 0.281 0.000 1.051 174 V CA 1.430 63.905 62.300 0.293 0.000 1.048 174 V CB -0.420 31.460 31.823 0.094 0.000 0.666 174 V HN 0.157 nan 8.190 nan 0.000 0.456 175 E N 0.080 120.374 120.200 0.156 0.000 2.077 175 E HA -0.265 4.090 4.350 0.008 0.000 0.193 175 E C 2.268 178.910 176.600 0.069 0.000 0.989 175 E CA 1.385 57.846 56.400 0.102 0.000 0.800 175 E CB -0.117 29.615 29.700 0.053 0.000 0.746 175 E HN 0.526 nan 8.360 nan 0.000 0.452 176 K N 0.070 120.489 120.400 0.033 0.000 2.031 176 K HA -0.129 4.196 4.320 0.008 0.000 0.205 176 K C 1.518 177.957 176.600 -0.268 0.000 1.049 176 K CA 1.233 57.424 56.287 -0.161 0.000 0.939 176 K CB 0.026 32.363 32.500 -0.273 0.000 0.717 176 K HN 0.119 nan 8.250 nan 0.000 0.438 177 Y N -1.377 118.946 120.300 0.038 0.000 2.500 177 Y HA 0.132 4.686 4.550 0.007 0.000 0.270 177 Y C 0.094 175.792 175.900 -0.336 0.000 1.134 177 Y CA 0.095 58.106 58.100 -0.149 0.000 1.293 177 Y CB 0.635 38.960 38.460 -0.226 0.000 1.063 177 Y HN -0.068 nan 8.280 nan 0.000 0.534 178 F N 0.962 120.997 119.950 0.143 0.000 2.566 178 F HA 0.351 4.882 4.527 0.007 0.000 0.347 178 F C -2.589 173.250 175.800 0.066 0.000 1.515 178 F CA -2.855 55.204 58.000 0.100 0.000 1.103 178 F CB 0.339 39.397 39.000 0.097 0.000 1.385 178 F HN -0.209 nan 8.300 nan 0.000 0.560 179 P HA 0.167 nan 4.420 nan 0.000 0.263 179 P C 0.986 178.353 177.300 0.112 0.000 1.195 179 P CA 1.233 64.396 63.100 0.106 0.000 0.762 179 P CB 1.253 32.981 31.700 0.047 0.000 0.799 180 G N 2.587 111.446 108.800 0.099 0.000 2.241 180 G HA2 -0.328 3.637 3.960 0.008 0.000 0.244 180 G HA3 -0.328 3.637 3.960 0.008 0.000 0.244 180 G C 0.637 175.603 174.900 0.109 0.000 0.998 180 G CA 0.243 45.400 45.100 0.094 0.000 0.621 180 G HN 0.544 nan 8.290 nan 0.000 0.519 181 L N 1.010 122.313 121.223 0.133 0.000 2.093 181 L HA 0.310 4.655 4.340 0.008 0.000 0.208 181 L C 2.638 179.561 176.870 0.088 0.000 1.085 181 L CA 2.372 57.280 54.840 0.113 0.000 0.755 181 L CB -0.389 41.746 42.059 0.127 0.000 0.904 181 L HN 0.433 nan 8.230 nan 0.000 0.435 182 L N -1.036 120.230 121.223 0.071 0.000 2.109 182 L HA -0.151 4.194 4.340 0.008 0.000 0.207 182 L C 2.716 179.603 176.870 0.028 0.000 1.086 182 L CA 1.031 55.894 54.840 0.038 0.000 0.760 182 L CB -0.461 41.605 42.059 0.012 0.000 0.910 182 L HN 0.257 nan 8.230 nan 0.000 0.437 183 R N 0.874 121.399 120.500 0.042 0.000 2.075 183 R HA -0.108 4.237 4.340 0.008 0.000 0.232 183 R C 2.210 178.558 176.300 0.080 0.000 1.126 183 R CA 1.703 57.829 56.100 0.044 0.000 0.963 183 R CB -0.627 29.706 30.300 0.056 0.000 0.858 183 R HN 0.276 nan 8.270 nan 0.000 0.435 184 A N -0.744 122.137 122.820 0.102 0.000 1.933 184 A HA -0.130 4.195 4.320 0.008 0.000 0.218 184 A C 2.174 179.793 177.584 0.060 0.000 1.175 184 A CA 2.036 54.143 52.037 0.116 0.000 0.628 184 A CB -0.998 18.077 19.000 0.125 0.000 0.814 184 A HN 0.484 nan 8.150 nan 0.000 0.444 185 T N 0.341 114.962 114.554 0.112 0.000 2.708 185 T HA -0.170 4.185 4.350 0.008 0.000 0.266 185 T C 2.008 176.917 174.700 0.349 0.000 1.037 185 T CA 1.280 63.539 62.100 0.266 0.000 1.146 185 T CB -0.457 68.582 68.868 0.285 0.000 0.865 185 T HN 0.670 nan 8.240 nan 0.000 0.435 186 N N 1.067 119.841 118.700 0.124 0.000 2.043 186 N HA -0.199 4.546 4.740 0.008 0.000 0.193 186 N C 2.005 177.681 175.510 0.276 0.000 1.037 186 N CA 1.842 54.902 53.050 0.017 0.000 0.851 186 N CB -0.153 38.242 38.487 -0.153 0.000 1.027 186 N HN 0.581 nan 8.380 nan 0.000 0.422 187 E N -0.513 119.804 120.200 0.195 0.000 2.051 187 E HA -0.217 4.138 4.350 0.008 0.000 0.192 187 E C 2.007 178.725 176.600 0.197 0.000 0.991 187 E CA 1.234 57.753 56.400 0.198 0.000 0.799 187 E CB -0.453 29.369 29.700 0.203 0.000 0.748 187 E HN 0.508 nan 8.360 nan 0.000 0.449 188 W N 0.034 121.272 121.300 -0.102 0.000 2.335 188 W HA -0.206 4.457 4.660 0.005 0.000 0.311 188 W C 1.792 178.152 176.519 -0.264 0.000 1.213 188 W CA 1.723 58.873 57.345 -0.324 0.000 1.274 188 W CB -0.379 28.693 29.460 -0.647 0.000 1.148 188 W HN 0.104 nan 8.180 nan 0.000 0.498 189 F N 0.227 120.416 119.950 0.399 0.000 2.365 189 F HA -0.040 4.493 4.527 0.010 0.000 0.300 189 F C 2.372 178.322 175.800 0.250 0.000 1.090 189 F CA 1.450 59.620 58.000 0.283 0.000 1.408 189 F CB -0.664 38.540 39.000 0.341 0.000 1.060 189 F HN -0.208 nan 8.300 nan 0.000 0.534 190 R N 0.317 121.043 120.500 0.376 0.000 2.073 190 R HA -0.018 4.327 4.340 0.008 0.000 0.229 190 R C 2.015 178.367 176.300 0.086 0.000 1.120 190 R CA 1.656 57.887 56.100 0.218 0.000 0.967 190 R CB -0.288 30.152 30.300 0.234 0.000 0.862 190 R HN 0.400 nan 8.270 nan 0.000 0.436 191 I N -1.860 118.723 120.570 0.021 0.000 4.018 191 I HA 0.076 4.251 4.170 0.008 0.000 0.337 191 I C 1.553 177.536 176.117 -0.223 0.000 1.327 191 I CA -0.187 61.062 61.300 -0.084 0.000 1.100 191 I CB -0.079 37.884 38.000 -0.062 0.000 1.025 191 I HN 0.097 nan 8.210 nan 0.000 0.396 192 Y N 1.881 121.841 120.300 -0.567 0.000 2.403 192 Y HA 0.066 4.621 4.550 0.008 0.000 0.291 192 Y C 1.827 177.412 175.900 -0.525 0.000 1.143 192 Y CA 0.905 58.500 58.100 -0.841 0.000 1.257 192 Y CB -0.477 37.003 38.460 -1.633 0.000 0.984 192 Y HN 0.014 nan 8.280 nan 0.000 0.550 193 K N 0.524 120.459 120.400 -0.775 0.000 2.374 193 K HA 0.210 4.535 4.320 0.008 0.000 0.196 193 K C 1.563 177.936 176.600 -0.378 0.000 1.023 193 K CA 0.137 56.046 56.287 -0.630 0.000 1.103 193 K CB 0.166 32.263 32.500 -0.672 0.000 0.848 193 K HN 0.413 nan 8.250 nan 0.000 0.528 194 I N 1.825 122.208 120.570 -0.311 0.000 2.163 194 I HA -0.219 3.956 4.170 0.008 0.000 0.243 194 I C -0.925 175.043 176.117 -0.249 0.000 1.085 194 I CA 1.415 62.584 61.300 -0.219 0.000 1.347 194 I CB -1.068 36.842 38.000 -0.150 0.000 1.044 194 I HN 0.025 nan 8.210 nan 0.000 0.408 195 P HA -0.153 nan 4.420 nan 0.000 0.219 195 P C 0.666 177.734 177.300 -0.387 0.000 1.146 195 P CA 1.345 64.118 63.100 -0.546 0.000 0.808 195 P CB -0.066 31.059 31.700 -0.958 0.000 0.779 196 D N -1.960 118.261 120.400 -0.297 0.000 2.340 196 D HA 0.126 4.771 4.640 0.008 0.000 0.220 196 D C 1.473 177.683 176.300 -0.150 0.000 1.039 196 D CA 0.867 54.746 54.000 -0.203 0.000 0.866 196 D CB -0.460 40.216 40.800 -0.206 0.000 0.913 196 D HN 0.120 nan 8.370 nan 0.000 0.523 197 G N 0.769 109.480 108.800 -0.148 0.000 2.137 197 G HA2 -0.242 3.723 3.960 0.008 0.000 0.237 197 G HA3 -0.242 3.723 3.960 0.008 0.000 0.237 197 G C 0.297 175.133 174.900 -0.107 0.000 1.002 197 G CA -0.136 44.903 45.100 -0.103 0.000 0.702 197 G HN 0.124 nan 8.290 nan 0.000 0.515 198 K N 0.336 120.651 120.400 -0.143 0.000 2.185 198 K HA 0.610 4.935 4.320 0.008 0.000 0.240 198 K C -2.119 174.403 176.600 -0.129 0.000 0.983 198 K CA -1.855 54.349 56.287 -0.138 0.000 0.873 198 K CB 1.701 34.094 32.500 -0.179 0.000 1.118 198 K HN 0.116 nan 8.250 nan 0.000 0.441 199 P HA 0.045 nan 4.420 nan 0.000 0.274 199 P C -0.564 176.678 177.300 -0.097 0.000 1.256 199 P CA -0.336 62.712 63.100 -0.087 0.000 0.795 199 P CB 0.266 31.924 31.700 -0.070 0.000 1.038 200 E N 0.823 120.983 120.200 -0.067 0.000 2.383 200 E HA 0.114 4.469 4.350 0.008 0.000 0.264 200 E C -0.234 176.336 176.600 -0.050 0.000 1.050 200 E CA -0.534 55.836 56.400 -0.051 0.000 0.896 200 E CB 0.125 29.815 29.700 -0.016 0.000 0.982 200 E HN 0.245 nan 8.360 nan 0.000 0.424 201 N N 1.540 120.219 118.700 -0.036 0.000 2.413 201 N HA 0.196 4.941 4.740 0.008 0.000 0.266 201 N C -0.479 174.991 175.510 -0.066 0.000 1.238 201 N CA -0.366 52.642 53.050 -0.071 0.000 0.972 201 N CB 1.079 39.520 38.487 -0.075 0.000 1.210 201 N HN 0.550 nan 8.380 nan 0.000 0.547 202 Q N -0.516 119.194 119.800 -0.151 0.000 2.484 202 Q HA 0.543 4.888 4.340 0.008 0.000 0.285 202 Q C -1.281 174.581 176.000 -0.229 0.000 1.097 202 Q CA -0.616 55.138 55.803 -0.082 0.000 0.802 202 Q CB 2.023 30.724 28.738 -0.061 0.000 1.444 202 Q HN 0.401 nan 8.270 nan 0.000 0.429 203 F N 0.259 120.172 119.950 -0.062 0.000 2.522 203 F HA 0.693 5.225 4.527 0.008 0.000 0.324 203 F C 0.197 175.896 175.800 -0.168 0.000 1.077 203 F CA -0.744 57.194 58.000 -0.104 0.000 0.944 203 F CB 1.622 40.600 39.000 -0.037 0.000 1.175 203 F HN 0.632 nan 8.300 nan 0.000 0.468 204 A N 1.430 124.177 122.820 -0.121 0.000 2.272 204 A HA 0.554 4.878 4.320 0.008 0.000 0.275 204 A C -0.178 177.285 177.584 -0.203 0.000 1.096 204 A CA -0.466 51.337 52.037 -0.391 0.000 0.822 204 A CB -0.356 18.125 19.000 -0.865 0.000 1.088 204 A HN 0.914 nan 8.150 nan 0.000 0.495 205 F N -0.372 119.599 119.950 0.035 0.000 3.093 205 F HA -0.284 4.248 4.527 0.008 0.000 0.287 205 F C 1.344 177.155 175.800 0.019 0.000 0.882 205 F CA 1.193 59.206 58.000 0.023 0.000 1.063 205 F CB -2.389 36.611 39.000 0.001 0.000 1.097 205 F HN 1.363 nan 8.300 nan 0.000 0.604 206 S N -1.926 113.859 115.700 0.142 0.000 3.477 206 S HA -0.121 4.354 4.470 0.008 0.000 0.357 206 S C 1.342 175.986 174.600 0.072 0.000 1.083 206 S CA 1.374 59.633 58.200 0.098 0.000 1.042 206 S CB -1.856 61.391 63.200 0.079 0.000 0.911 206 S HN 2.535 nan 8.310 nan 0.000 0.490 207 G N -0.078 108.770 108.800 0.079 0.000 2.176 207 G HA2 -0.300 3.665 3.960 0.008 0.000 0.253 207 G HA3 -0.300 3.665 3.960 0.008 0.000 0.253 207 G C -0.195 174.617 174.900 -0.147 0.000 0.979 207 G CA 0.670 45.691 45.100 -0.132 0.000 0.641 207 G HN 1.663 nan 8.290 nan 0.000 0.530 208 E N 0.323 120.525 120.200 0.003 0.000 2.398 208 E HA 0.543 4.897 4.350 0.008 0.000 0.263 208 E C 0.388 176.973 176.600 -0.026 0.000 1.046 208 E CA -0.153 56.233 56.400 -0.023 0.000 0.908 208 E CB 1.038 30.730 29.700 -0.013 0.000 0.963 208 E HN 0.998 nan 8.360 nan 0.000 0.431 209 A N 3.834 126.620 122.820 -0.057 0.000 2.309 209 A HA 0.190 4.515 4.320 0.008 0.000 0.290 209 A C -0.004 177.527 177.584 -0.088 0.000 1.206 209 A CA -0.796 51.213 52.037 -0.046 0.000 0.850 209 A CB 0.441 19.416 19.000 -0.042 0.000 1.118 209 A HN 0.478 nan 8.150 nan 0.000 0.523 210 K N 1.925 122.243 120.400 -0.137 0.000 2.180 210 K HA 0.085 4.410 4.320 0.008 0.000 0.251 210 K C 0.484 177.023 176.600 -0.102 0.000 1.014 210 K CA -0.382 55.746 56.287 -0.265 0.000 0.913 210 K CB 0.624 32.711 32.500 -0.689 0.000 1.008 210 K HN 0.949 nan 8.250 nan 0.000 0.490 211 N N 0.528 119.194 118.700 -0.056 0.000 2.364 211 N HA -0.019 4.726 4.740 0.008 0.000 0.264 211 N C 0.715 176.255 175.510 0.049 0.000 1.263 211 N CA -0.025 53.030 53.050 0.007 0.000 0.959 211 N CB 0.546 39.038 38.487 0.009 0.000 1.204 211 N HN 0.513 nan 8.380 nan 0.000 0.550 212 K N -0.105 120.324 120.400 0.048 0.000 2.074 212 K HA -0.206 4.119 4.320 0.008 0.000 0.209 212 K C 1.690 178.331 176.600 0.068 0.000 1.048 212 K CA 1.308 57.630 56.287 0.059 0.000 0.926 212 K CB -0.083 32.450 32.500 0.056 0.000 0.713 212 K HN 0.547 nan 8.250 nan 0.000 0.444 213 K N 0.236 120.675 120.400 0.065 0.000 2.026 213 K HA -0.220 4.105 4.320 0.008 0.000 0.208 213 K C 2.079 178.717 176.600 0.063 0.000 1.048 213 K CA 1.674 57.994 56.287 0.055 0.000 0.929 213 K CB -0.513 32.014 32.500 0.044 0.000 0.713 213 K HN 0.336 nan 8.250 nan 0.000 0.439 214 Y N 1.018 121.289 120.300 -0.049 0.000 2.181 214 Y HA -0.258 4.298 4.550 0.009 0.000 0.288 214 Y C 2.220 178.041 175.900 -0.131 0.000 1.146 214 Y CA 1.976 60.027 58.100 -0.082 0.000 1.164 214 Y CB -0.262 38.148 38.460 -0.084 0.000 0.982 214 Y HN 0.231 nan 8.280 nan 0.000 0.515 215 A N 0.485 123.399 122.820 0.156 0.000 1.873 215 A HA -0.243 4.082 4.320 0.008 0.000 0.218 215 A C 2.163 179.723 177.584 -0.041 0.000 1.193 215 A CA 2.197 54.249 52.037 0.025 0.000 0.629 215 A CB -1.265 17.756 19.000 0.035 0.000 0.826 215 A HN 0.570 nan 8.150 nan 0.000 0.447 216 L N -0.614 120.615 121.223 0.010 0.000 2.141 216 L HA -0.168 4.177 4.340 0.008 0.000 0.209 216 L C 1.999 178.855 176.870 -0.023 0.000 1.094 216 L CA 1.220 56.081 54.840 0.035 0.000 0.763 216 L CB -0.746 41.370 42.059 0.095 0.000 0.908 216 L HN 0.304 nan 8.230 nan 0.000 0.437 217 D N 0.416 120.760 120.400 -0.093 0.000 2.097 217 D HA -0.145 4.500 4.640 0.008 0.000 0.197 217 D C 2.315 178.508 176.300 -0.179 0.000 0.984 217 D CA 1.105 55.022 54.000 -0.138 0.000 0.826 217 D CB -0.009 40.659 40.800 -0.221 0.000 0.973 217 D HN 0.125 nan 8.370 nan 0.000 0.460 218 I N 1.321 121.709 120.570 -0.304 0.000 2.163 218 I HA -0.214 3.961 4.170 0.008 0.000 0.243 218 I C 2.601 178.566 176.117 -0.253 0.000 1.085 218 I CA 0.754 61.805 61.300 -0.416 0.000 1.347 218 I CB -1.009 36.491 38.000 -0.833 0.000 1.044 218 I HN 0.026 nan 8.210 nan 0.000 0.408 219 I N 0.804 121.254 120.570 -0.200 0.000 2.151 219 I HA -0.381 3.794 4.170 0.008 0.000 0.243 219 I C 2.572 178.671 176.117 -0.030 0.000 1.080 219 I CA 1.860 63.076 61.300 -0.139 0.000 1.339 219 I CB -0.468 37.383 38.000 -0.247 0.000 1.039 219 I HN 0.215 nan 8.210 nan 0.000 0.409 220 K N 1.349 121.758 120.400 0.016 0.000 2.097 220 K HA -0.184 4.141 4.320 0.008 0.000 0.205 220 K C 1.876 178.546 176.600 0.117 0.000 1.050 220 K CA 1.506 57.864 56.287 0.119 0.000 0.938 220 K CB -0.099 32.462 32.500 0.102 0.000 0.718 220 K HN 0.324 nan 8.250 nan 0.000 0.442 221 E N -0.119 120.103 120.200 0.037 0.000 2.077 221 E HA -0.171 4.184 4.350 0.008 0.000 0.193 221 E C 2.010 178.672 176.600 0.104 0.000 0.989 221 E CA 1.822 58.246 56.400 0.039 0.000 0.800 221 E CB -0.185 29.502 29.700 -0.022 0.000 0.746 221 E HN 0.664 nan 8.360 nan 0.000 0.452 222 T N -1.619 113.002 114.554 0.111 0.000 2.857 222 T HA -0.195 4.160 4.350 0.008 0.000 0.266 222 T C 1.890 176.789 174.700 0.333 0.000 1.048 222 T CA 1.300 63.522 62.100 0.204 0.000 1.139 222 T CB -0.377 68.594 68.868 0.172 0.000 0.874 222 T HN 0.297 nan 8.240 nan 0.000 0.455 223 H N 0.725 119.906 119.070 0.187 0.000 2.462 223 H HA -0.022 4.539 4.556 0.008 0.000 0.292 223 H C 1.226 176.766 175.328 0.354 0.000 1.049 223 H CA 1.006 57.215 56.048 0.268 0.000 1.334 223 H CB 0.063 29.921 29.762 0.160 0.000 1.404 223 H HN 0.313 nan 8.280 nan 0.000 0.544 224 D N -0.236 120.315 120.400 0.251 0.000 2.234 224 D HA -0.070 4.575 4.640 0.008 0.000 0.205 224 D C 2.213 178.620 176.300 0.179 0.000 0.962 224 D CA 0.491 54.575 54.000 0.141 0.000 0.855 224 D CB 0.090 40.950 40.800 0.100 0.000 0.951 224 D HN 0.242 nan 8.370 nan 0.000 0.500 225 S N 0.110 115.963 115.700 0.255 0.000 2.368 225 S HA -0.154 4.321 4.470 0.008 0.000 0.225 225 S C 1.612 176.497 174.600 0.474 0.000 1.030 225 S CA 0.700 59.094 58.200 0.323 0.000 0.999 225 S CB -0.269 63.111 63.200 0.299 0.000 0.844 225 S HN 0.456 nan 8.310 nan 0.000 0.459 226 W N 2.971 124.466 121.300 0.326 0.000 2.338 226 W HA -0.154 4.511 4.660 0.009 0.000 0.304 226 W C 1.856 178.419 176.519 0.073 0.000 1.212 226 W CA 1.366 58.867 57.345 0.260 0.000 1.264 226 W CB -0.177 29.454 29.460 0.285 0.000 1.142 226 W HN 0.029 nan 8.180 nan 0.000 0.512 227 K N 0.119 120.518 120.400 -0.002 0.000 2.020 227 K HA -0.231 4.094 4.320 0.008 0.000 0.212 227 K C 1.986 178.435 176.600 -0.252 0.000 1.050 227 K CA 1.766 57.904 56.287 -0.247 0.000 0.929 227 K CB -1.105 31.342 32.500 -0.090 0.000 0.714 227 K HN 0.325 nan 8.250 nan 0.000 0.443 228 Q N 0.685 120.433 119.800 -0.085 0.000 2.030 228 Q HA -0.144 4.201 4.340 0.008 0.000 0.204 228 Q C 2.332 178.250 176.000 -0.136 0.000 0.986 228 Q CA 1.168 56.935 55.803 -0.060 0.000 0.843 228 Q CB -0.608 28.160 28.738 0.049 0.000 0.904 228 Q HN 0.339 nan 8.270 nan 0.000 0.420 229 L N 0.239 121.384 121.223 -0.131 0.000 1.997 229 L HA -0.248 4.097 4.340 0.008 0.000 0.216 229 L C 2.327 178.903 176.870 -0.490 0.000 1.074 229 L CA 1.621 56.252 54.840 -0.348 0.000 0.763 229 L CB -0.376 41.271 42.059 -0.686 0.000 0.890 229 L HN 0.197 nan 8.230 nan 0.000 0.434 230 I N 0.060 120.216 120.570 -0.690 0.000 2.546 230 I HA -0.076 4.099 4.170 0.008 0.000 0.255 230 I C 2.010 177.842 176.117 -0.475 0.000 1.163 230 I CA 1.242 62.105 61.300 -0.729 0.000 1.457 230 I CB -0.317 37.022 38.000 -1.103 0.000 1.092 230 I HN 0.298 nan 8.210 nan 0.000 0.434 231 A N -0.286 122.308 122.820 -0.377 0.000 2.310 231 A HA 0.483 4.808 4.320 0.008 0.000 0.230 231 A C 1.849 179.322 177.584 -0.185 0.000 1.294 231 A CA 0.493 52.380 52.037 -0.249 0.000 0.898 231 A CB -1.345 17.531 19.000 -0.206 0.000 0.917 231 A HN 0.706 nan 8.150 nan 0.000 0.491 232 G N -0.490 108.193 108.800 -0.194 0.000 2.304 232 G HA2 -0.312 3.653 3.960 0.008 0.000 0.252 232 G HA3 -0.312 3.653 3.960 0.008 0.000 0.252 232 G C 0.369 175.209 174.900 -0.101 0.000 1.014 232 G CA 0.670 45.688 45.100 -0.138 0.000 0.619 232 G HN 0.589 nan 8.290 nan 0.000 0.525 233 K N 0.939 121.282 120.400 -0.096 0.000 2.326 233 K HA 0.675 5.000 4.320 0.008 0.000 0.275 233 K C 0.275 176.864 176.600 -0.018 0.000 1.018 233 K CA 0.694 56.952 56.287 -0.049 0.000 0.962 233 K CB 1.245 33.719 32.500 -0.044 0.000 0.953 233 K HN 0.447 nan 8.250 nan 0.000 0.475 234 S N -0.194 115.522 115.700 0.026 0.000 3.002 234 S HA -0.042 4.433 4.470 0.008 0.000 0.258 234 S C 0.467 175.113 174.600 0.077 0.000 0.646 234 S CA -0.139 58.116 58.200 0.093 0.000 0.732 234 S CB -0.217 63.062 63.200 0.132 0.000 0.923 234 S HN 0.710 nan 8.310 nan 0.000 0.605 235 S N 0.872 116.626 115.700 0.091 0.000 2.423 235 S HA 0.063 4.538 4.470 0.008 0.000 0.231 235 S C 0.346 174.995 174.600 0.082 0.000 1.014 235 S CA 1.368 59.609 58.200 0.068 0.000 0.965 235 S CB -0.036 63.199 63.200 0.059 0.000 0.785 235 S HN 0.678 nan 8.310 nan 0.000 0.495 236 D N 0.186 120.665 120.400 0.133 0.000 2.318 236 D HA 0.272 4.917 4.640 0.008 0.000 0.233 236 D C -0.227 176.221 176.300 0.247 0.000 1.348 236 D CA -0.008 54.081 54.000 0.149 0.000 0.983 236 D CB 1.341 42.221 40.800 0.133 0.000 1.416 236 D HN 0.172 nan 8.370 nan 0.000 0.558 237 S N 2.318 118.102 115.700 0.139 0.000 2.593 237 S HA 0.172 4.647 4.470 0.008 0.000 0.236 237 S C 0.716 175.325 174.600 0.015 0.000 0.991 237 S CA -0.515 57.710 58.200 0.041 0.000 0.963 237 S CB 0.160 63.262 63.200 -0.162 0.000 0.865 237 S HN 0.211 nan 8.310 nan 0.000 0.488 238 K N 1.146 121.585 120.400 0.066 0.000 2.489 238 K HA 0.268 4.593 4.320 0.008 0.000 0.278 238 K C 1.245 177.884 176.600 0.065 0.000 1.000 238 K CA 1.388 57.705 56.287 0.050 0.000 1.012 238 K CB 0.126 32.660 32.500 0.057 0.000 0.903 238 K HN 0.614 nan 8.250 nan 0.000 0.485 239 G N 3.291 112.117 108.800 0.043 0.000 2.195 239 G HA2 -0.250 3.715 3.960 0.008 0.000 0.246 239 G HA3 -0.250 3.715 3.960 0.008 0.000 0.246 239 G C 0.202 175.138 174.900 0.060 0.000 0.984 239 G CA 0.040 45.173 45.100 0.055 0.000 0.633 239 G HN 0.588 nan 8.290 nan 0.000 0.525 240 I N 1.817 122.410 120.570 0.038 0.000 2.325 240 I HA 0.260 4.435 4.170 0.008 0.000 0.291 240 I C -0.067 176.058 176.117 0.013 0.000 1.019 240 I CA -0.737 60.590 61.300 0.044 0.000 1.302 240 I CB 1.142 39.131 38.000 -0.019 0.000 1.401 240 I HN -0.006 nan 8.210 nan 0.000 0.485 241 D N 6.723 127.164 120.400 0.069 0.000 2.383 241 D HA 0.082 4.727 4.640 0.008 0.000 0.252 241 D C 0.265 176.609 176.300 0.073 0.000 1.166 241 D CA -0.102 53.932 54.000 0.057 0.000 0.879 241 D CB 1.414 42.266 40.800 0.086 0.000 1.164 241 D HN 0.302 nan 8.370 nan 0.000 0.462 242 L N 3.366 124.549 121.223 -0.065 0.000 2.728 242 L HA 0.100 4.445 4.340 0.008 0.000 0.238 242 L C 0.860 177.639 176.870 -0.153 0.000 1.143 242 L CA 0.113 54.795 54.840 -0.262 0.000 0.937 242 L CB -0.906 40.909 42.059 -0.408 0.000 1.225 242 L HN 0.291 nan 8.230 nan 0.000 0.507 243 T N 3.307 117.854 114.554 -0.011 0.000 2.933 243 T HA 0.116 4.471 4.350 0.008 0.000 0.306 243 T C 0.627 175.376 174.700 0.082 0.000 1.045 243 T CA 0.283 62.392 62.100 0.015 0.000 1.143 243 T CB 0.192 69.075 68.868 0.025 0.000 1.003 243 T HN 0.462 nan 8.240 nan 0.000 0.540 244 N N 0.458 119.194 118.700 0.059 0.000 2.277 244 N HA 0.390 5.135 4.740 0.008 0.000 0.286 244 N C -0.277 175.262 175.510 0.049 0.000 1.140 244 N CA -0.935 52.190 53.050 0.125 0.000 0.799 244 N CB 2.173 40.758 38.487 0.163 0.000 1.596 244 N HN 0.413 nan 8.380 nan 0.000 0.473 245 V N -2.680 117.261 119.914 0.044 0.000 3.159 245 V HA 0.366 4.491 4.120 0.008 0.000 0.333 245 V C 0.431 176.581 176.094 0.092 0.000 1.424 245 V CA 0.256 62.496 62.300 -0.100 0.000 1.125 245 V CB 0.110 31.886 31.823 -0.078 0.000 1.075 245 V HN 0.812 nan 8.190 nan 0.000 0.482 246 T N 0.280 114.999 114.554 0.275 0.000 2.992 246 T HA 0.445 4.800 4.350 0.008 0.000 0.255 246 T C -0.016 174.860 174.700 0.294 0.000 0.938 246 T CA 0.266 62.546 62.100 0.299 0.000 0.895 246 T CB 0.362 69.357 68.868 0.211 0.000 1.221 246 T HN 0.286 nan 8.240 nan 0.000 0.512 247 L N 3.882 125.289 121.223 0.307 0.000 2.488 247 L HA 0.453 4.798 4.340 0.008 0.000 0.250 247 L C -1.918 174.964 176.870 0.020 0.000 1.280 247 L CA -1.831 53.095 54.840 0.144 0.000 0.929 247 L CB 1.502 43.675 42.059 0.190 0.000 1.200 247 L HN -0.190 nan 8.230 nan 0.000 0.495 248 P HA -0.180 nan 4.420 nan 0.000 0.216 248 P C 0.419 177.610 177.300 -0.182 0.000 1.150 248 P CA 1.092 63.960 63.100 -0.388 0.000 0.843 248 P CB 0.280 31.657 31.700 -0.540 0.000 0.787 249 D N 0.434 120.758 120.400 -0.125 0.000 2.389 249 D HA -0.023 4.622 4.640 0.008 0.000 0.250 249 D C 0.748 176.989 176.300 -0.099 0.000 1.136 249 D CA 0.803 54.744 54.000 -0.099 0.000 0.945 249 D CB -0.276 40.476 40.800 -0.080 0.000 0.890 249 D HN 0.368 nan 8.370 nan 0.000 0.525 250 T N -4.036 110.460 114.554 -0.097 0.000 2.908 250 T HA 0.404 4.759 4.350 0.008 0.000 0.290 250 T C -2.044 172.616 174.700 -0.066 0.000 1.034 250 T CA -1.850 60.184 62.100 -0.110 0.000 1.010 250 T CB 2.552 71.329 68.868 -0.151 0.000 1.068 250 T HN -0.371 nan 8.240 nan 0.000 0.481 251 P HA -0.053 nan 4.420 nan 0.000 0.218 251 P C 1.253 178.551 177.300 -0.004 0.000 1.146 251 P CA 1.169 64.246 63.100 -0.039 0.000 0.813 251 P CB -0.166 31.497 31.700 -0.062 0.000 0.778 252 T N -5.443 109.102 114.554 -0.015 0.000 3.244 252 T HA 0.069 4.424 4.350 0.008 0.000 0.254 252 T C 0.131 174.861 174.700 0.051 0.000 1.024 252 T CA -0.616 61.478 62.100 -0.009 0.000 0.920 252 T CB -1.241 67.580 68.868 -0.077 0.000 1.042 252 T HN 0.005 nan 8.240 nan 0.000 0.572 253 Y N 1.866 122.142 120.300 -0.042 0.000 2.359 253 Y HA 0.465 5.020 4.550 0.008 0.000 0.330 253 Y C 0.079 175.974 175.900 -0.008 0.000 1.143 253 Y CA -0.186 57.904 58.100 -0.017 0.000 1.318 253 Y CB 0.769 39.219 38.460 -0.016 0.000 1.234 253 Y HN 0.231 nan 8.280 nan 0.000 0.522 254 S N 5.898 121.294 115.700 -0.506 0.000 2.461 254 S HA 0.239 4.714 4.470 0.008 0.000 0.245 254 S C -0.211 174.158 174.600 -0.386 0.000 1.039 254 S CA -0.886 57.094 58.200 -0.367 0.000 1.077 254 S CB 0.481 63.590 63.200 -0.152 0.000 1.171 254 S HN 0.880 nan 8.310 nan 0.000 0.433 255 K N 2.403 122.556 120.400 -0.413 0.000 2.288 255 K HA 0.056 4.381 4.320 0.008 0.000 0.201 255 K C 2.105 178.621 176.600 -0.140 0.000 1.048 255 K CA 1.019 57.153 56.287 -0.255 0.000 0.956 255 K CB -0.095 32.298 32.500 -0.178 0.000 0.746 255 K HN 0.573 nan 8.250 nan 0.000 0.461 256 A N 2.119 124.865 122.820 -0.124 0.000 1.972 256 A HA -0.119 4.206 4.320 0.008 0.000 0.219 256 A C 2.463 179.998 177.584 -0.081 0.000 1.169 256 A CA 1.723 53.711 52.037 -0.081 0.000 0.635 256 A CB -0.599 18.363 19.000 -0.063 0.000 0.810 256 A HN 0.327 nan 8.150 nan 0.000 0.446 257 A N -0.593 122.170 122.820 -0.095 0.000 1.908 257 A HA -0.158 4.167 4.320 0.008 0.000 0.218 257 A C 2.470 180.010 177.584 -0.072 0.000 1.181 257 A CA 2.262 54.258 52.037 -0.069 0.000 0.627 257 A CB -1.090 17.876 19.000 -0.056 0.000 0.818 257 A HN 0.609 nan 8.150 nan 0.000 0.445 258 S N -0.209 115.445 115.700 -0.077 0.000 2.359 258 S HA -0.227 4.248 4.470 0.008 0.000 0.223 258 S C 1.649 176.196 174.600 -0.088 0.000 1.039 258 S CA 1.892 60.049 58.200 -0.072 0.000 1.042 258 S CB -0.593 62.576 63.200 -0.052 0.000 0.915 258 S HN 0.626 nan 8.310 nan 0.000 0.439 259 D N 0.745 121.100 120.400 -0.075 0.000 2.312 259 D HA 0.065 4.710 4.640 0.008 0.000 0.211 259 D C 1.868 178.122 176.300 -0.076 0.000 0.964 259 D CA 0.895 54.853 54.000 -0.070 0.000 0.877 259 D CB -0.167 40.602 40.800 -0.052 0.000 0.924 259 D HN 0.537 nan 8.370 nan 0.000 0.515 260 A N 0.788 123.561 122.820 -0.077 0.000 2.209 260 A HA -0.012 4.313 4.320 0.008 0.000 0.212 260 A C 1.046 178.569 177.584 -0.102 0.000 1.158 260 A CA 0.103 52.099 52.037 -0.070 0.000 0.742 260 A CB -0.083 18.886 19.000 -0.052 0.000 0.790 260 A HN 0.039 nan 8.150 nan 0.000 0.472 261 I N 1.148 121.618 120.570 -0.167 0.000 2.556 261 I HA 0.188 4.363 4.170 0.008 0.000 0.284 261 I C -2.195 173.800 176.117 -0.203 0.000 1.114 261 I CA -2.752 58.377 61.300 -0.284 0.000 1.418 261 I CB -0.252 37.416 38.000 -0.553 0.000 1.394 261 I HN 0.002 nan 8.210 nan 0.000 0.552 262 P HA 0.127 nan 4.420 nan 0.000 0.269 262 P C -2.396 174.854 177.300 -0.083 0.000 1.217 262 P CA -0.640 62.413 63.100 -0.079 0.000 0.783 262 P CB -0.387 31.296 31.700 -0.028 0.000 0.898 263 P HA 0.119 nan 4.420 nan 0.000 0.274 263 P C -0.671 176.627 177.300 -0.003 0.000 1.246 263 P CA -0.309 62.774 63.100 -0.028 0.000 0.795 263 P CB 0.333 32.025 31.700 -0.013 0.000 1.006 264 A N 1.724 124.550 122.820 0.010 0.000 2.561 264 A HA 0.323 4.648 4.320 0.008 0.000 0.234 264 A C 0.629 178.236 177.584 0.039 0.000 1.055 264 A CA 0.634 52.693 52.037 0.037 0.000 0.756 264 A CB -0.821 18.203 19.000 0.040 0.000 0.986 264 A HN 0.584 nan 8.150 nan 0.000 0.505 265 S N 1.549 117.281 115.700 0.054 0.000 2.606 265 S HA 0.409 4.884 4.470 0.008 0.000 0.156 265 S C -2.930 171.711 174.600 0.069 0.000 1.308 265 S CA -0.938 57.294 58.200 0.052 0.000 1.228 265 S CB 0.633 63.862 63.200 0.048 0.000 1.568 265 S HN 0.563 nan 8.310 nan 0.000 0.397 266 P HA 0.379 nan 4.420 nan 0.000 0.276 266 P C -0.600 176.744 177.300 0.073 0.000 1.235 266 P CA -0.092 63.061 63.100 0.089 0.000 0.772 266 P CB 0.832 32.579 31.700 0.079 0.000 0.871 267 K N 1.490 121.939 120.400 0.081 0.000 2.295 267 K HA 0.670 4.995 4.320 0.008 0.000 0.239 267 K C 0.017 176.647 176.600 0.050 0.000 0.991 267 K CA -1.023 55.300 56.287 0.059 0.000 0.845 267 K CB 1.768 34.303 32.500 0.057 0.000 1.197 267 K HN 0.423 nan 8.250 nan 0.000 0.441 268 A N 1.455 124.296 122.820 0.035 0.000 2.483 268 A HA 0.034 4.359 4.320 0.008 0.000 0.238 268 A C -0.565 177.027 177.584 0.014 0.000 1.070 268 A CA -0.111 51.941 52.037 0.024 0.000 0.770 268 A CB -0.141 18.870 19.000 0.019 0.000 1.008 268 A HN 0.660 nan 8.150 nan 0.000 0.497 269 D N 0.818 121.219 120.400 0.001 0.000 2.571 269 D HA 0.330 4.975 4.640 0.008 0.000 0.231 269 D C 0.678 176.973 176.300 -0.008 0.000 1.133 269 D CA 1.425 55.412 54.000 -0.022 0.000 0.862 269 D CB 0.447 41.234 40.800 -0.021 0.000 1.179 269 D HN 0.748 nan 8.370 nan 0.000 0.474 270 A N 3.601 126.415 122.820 -0.010 0.000 2.351 270 A HA 0.478 4.803 4.320 0.008 0.000 0.257 270 A C -2.078 175.514 177.584 0.014 0.000 1.087 270 A CA -1.088 50.955 52.037 0.010 0.000 0.798 270 A CB -0.035 18.978 19.000 0.022 0.000 1.033 270 A HN 0.392 nan 8.150 nan 0.000 0.488 271 P HA 0.268 nan 4.420 nan 0.000 0.269 271 P C -0.796 176.503 177.300 -0.002 0.000 1.209 271 P CA 0.308 63.409 63.100 0.002 0.000 0.776 271 P CB 0.439 32.137 31.700 -0.003 0.000 0.876 272 I N 1.219 121.766 120.570 -0.039 0.000 2.412 272 I HA 0.172 4.347 4.170 0.008 0.000 0.296 272 I C 0.778 176.801 176.117 -0.157 0.000 0.987 272 I CA -0.798 60.426 61.300 -0.128 0.000 1.180 272 I CB 1.069 38.950 38.000 -0.199 0.000 1.340 272 I HN 0.329 nan 8.210 nan 0.000 0.455 273 D N 5.113 125.402 120.400 -0.186 0.000 2.583 273 D HA -0.090 4.555 4.640 0.008 0.000 0.232 273 D C 1.091 177.312 176.300 -0.131 0.000 1.128 273 D CA 0.619 54.542 54.000 -0.129 0.000 0.859 273 D CB 0.864 41.591 40.800 -0.121 0.000 1.169 273 D HN 0.406 nan 8.370 nan 0.000 0.481 274 K N 1.480 121.833 120.400 -0.077 0.000 2.360 274 K HA -0.147 4.178 4.320 0.008 0.000 0.201 274 K C 1.981 178.548 176.600 -0.054 0.000 1.046 274 K CA 1.087 57.337 56.287 -0.063 0.000 0.940 274 K CB -0.094 32.380 32.500 -0.043 0.000 0.748 274 K HN 0.555 nan 8.250 nan 0.000 0.465 275 S N 1.032 116.704 115.700 -0.046 0.000 2.419 275 S HA -0.108 4.367 4.470 0.008 0.000 0.233 275 S C 1.815 176.421 174.600 0.009 0.000 1.016 275 S CA 0.712 58.908 58.200 -0.007 0.000 0.974 275 S CB -0.257 62.955 63.200 0.021 0.000 0.786 275 S HN 0.098 nan 8.310 nan 0.000 0.492 276 I N 3.053 123.580 120.570 -0.071 0.000 2.614 276 I HA -0.085 4.090 4.170 0.008 0.000 0.258 276 I C 1.538 177.664 176.117 0.014 0.000 1.189 276 I CA 0.753 62.017 61.300 -0.059 0.000 1.462 276 I CB -1.561 36.266 38.000 -0.288 0.000 1.092 276 I HN 0.212 nan 8.210 nan 0.000 0.442 277 D N 1.083 121.470 120.400 -0.020 0.000 2.182 277 D HA -0.164 4.481 4.640 0.008 0.000 0.201 277 D C 1.364 177.650 176.300 -0.022 0.000 0.986 277 D CA 0.761 54.740 54.000 -0.036 0.000 0.847 277 D CB -0.167 40.596 40.800 -0.062 0.000 0.942 277 D HN 0.320 nan 8.370 nan 0.000 0.467 278 K N 0.190 120.604 120.400 0.024 0.000 2.485 278 K HA -0.072 4.253 4.320 0.008 0.000 0.277 278 K C -0.605 176.051 176.600 0.093 0.000 0.990 278 K CA -0.221 56.062 56.287 -0.007 0.000 0.994 278 K CB 0.442 32.858 32.500 -0.140 0.000 0.906 278 K HN -0.083 nan 8.250 nan 0.000 0.488 279 W N 5.853 127.094 121.300 -0.098 0.000 2.349 279 W HA 0.295 4.951 4.660 -0.007 0.000 0.309 279 W C -1.276 175.127 176.519 -0.193 0.000 1.083 279 W CA -1.220 56.091 57.345 -0.055 0.000 1.224 279 W CB 0.145 29.596 29.460 -0.016 0.000 1.256 279 W HN 0.419 nan 8.180 nan 0.000 0.461 280 F N 5.344 125.374 119.950 0.133 0.000 2.408 280 F HA 0.316 4.849 4.527 0.010 0.000 0.344 280 F C -0.125 175.521 175.800 -0.256 0.000 1.112 280 F CA -0.523 57.497 58.000 0.034 0.000 1.096 280 F CB 0.534 39.559 39.000 0.042 0.000 1.129 280 F HN -0.002 nan 8.300 nan 0.000 0.486 281 F N 5.752 125.751 119.950 0.081 0.000 2.334 281 F HA 0.370 4.898 4.527 0.002 0.000 0.365 281 F C 0.470 176.297 175.800 0.045 0.000 1.124 281 F CA -0.617 57.368 58.000 -0.024 0.000 1.166 281 F CB 0.098 38.988 39.000 -0.183 0.000 1.355 281 F HN 0.190 nan 8.300 nan 0.000 0.532 282 I N 0.000 120.641 120.570 0.119 0.000 2.984 282 I HA 0.000 4.175 4.170 0.008 0.000 0.288 282 I CA 0.000 61.360 61.300 0.101 0.000 1.566 282 I CB 0.000 38.042 38.000 0.070 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494