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 3ge3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AMHPRKDWYE LTRATNWTPS YVTEEQLFPE RMSGHMGIPL EKWESYDEPY DATA SEQUENCE KTSYPEYVSI QREKDAGAYS VKAALERAKI YENSDPGWIS TLKSHYGAIA DATA SEQUENCE VGEYAAVTGE GRMARFSKAP GNRNMATFGM MDELRHGQLQ LFFPHEYCKK DATA SEQUENCE DRQFDWAWRA YHSNEWAAIA AKHFFDDIIT GRDAISVAIM LTFSFETGFA DATA SEQUENCE NMQFLGLAAD AAEAGDYTFA NLISSIQTDE SRHAQQGGPA LQLLIENGKR DATA SEQUENCE EEAQKKVDMA IWRAWRLFAV LTGPVMDYYT PLEDRSQSFK EFMYEWIIGQ DATA SEQUENCE FERSLIDLGL DKPWYWDLFL KDIDELHHSY HMGVWYWRTT AWWNPAAGVT DATA SEQUENCE PEERDWLEEK YPGWNKRWGR CWDVITENVL NDRMDLVSPE TLPSVCNMSQ DATA SEQUENCE IPLVGVPGDD WNIEVFSLEH NGRLYHFGSE VDRWVFQQDP VQYQNHMNIV DATA SEQUENCE DRFLAGQIQP MTLEGALKYM GFQSIEEMGK DAHDFAWADK C VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.442 177.584 -0.236 0.000 1.274 2 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 2 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 3 M N 1.145 120.602 119.600 -0.239 0.000 2.528 3 M HA 0.455 5.054 4.480 0.197 0.000 0.321 3 M C -0.757 175.340 176.300 -0.338 0.000 1.153 3 M CA -0.150 54.983 55.300 -0.278 0.000 0.951 3 M CB 1.271 33.836 32.600 -0.058 0.000 1.705 3 M HN 0.843 nan 8.290 nan 0.000 0.451 4 H N 1.171 120.347 119.070 0.176 0.000 2.463 4 H HA 0.488 5.162 4.556 0.197 0.000 0.332 4 H C -2.067 173.502 175.328 0.401 0.000 1.127 4 H CA -1.291 54.908 56.048 0.251 0.000 1.238 4 H CB 0.509 30.435 29.762 0.272 0.000 1.478 4 H HN 0.323 nan 8.280 nan 0.000 0.499 5 P HA 0.055 nan 4.420 nan 0.000 0.275 5 P C 0.624 177.928 177.300 0.007 0.000 1.228 5 P CA -0.459 62.762 63.100 0.202 0.000 0.786 5 P CB 1.472 33.227 31.700 0.090 0.000 0.927 6 R N 2.852 123.240 120.500 -0.188 0.000 2.117 6 R HA -0.202 4.256 4.340 0.197 0.000 0.243 6 R C 2.050 177.871 176.300 -0.798 0.000 1.143 6 R CA 2.200 57.740 56.100 -0.933 0.000 0.968 6 R CB -0.246 29.752 30.300 -0.503 0.000 0.863 6 R HN 0.526 nan 8.270 nan 0.000 0.444 7 K N -0.564 119.622 120.400 -0.357 0.000 2.211 7 K HA -0.157 4.281 4.320 0.197 0.000 0.204 7 K C 0.624 177.133 176.600 -0.153 0.000 1.047 7 K CA 1.919 58.075 56.287 -0.218 0.000 0.935 7 K CB -0.016 32.410 32.500 -0.123 0.000 0.728 7 K HN 0.166 nan 8.250 nan 0.000 0.452 8 D N 0.087 120.399 120.400 -0.146 0.000 2.333 8 D HA -0.039 4.719 4.640 0.197 0.000 0.208 8 D C 1.300 177.666 176.300 0.111 0.000 0.984 8 D CA 0.685 54.694 54.000 0.016 0.000 0.873 8 D CB 0.004 40.874 40.800 0.116 0.000 0.935 8 D HN 0.628 nan 8.370 nan 0.000 0.521 9 W N -1.066 120.313 121.300 0.131 0.000 2.714 9 W HA 0.222 5.000 4.660 0.196 0.000 0.353 9 W C 1.159 177.756 176.519 0.130 0.000 0.999 9 W CA -0.536 56.874 57.345 0.108 0.000 1.629 9 W CB -0.993 28.526 29.460 0.098 0.000 1.106 9 W HN -0.150 nan 8.180 nan 0.000 0.545 10 Y N 3.072 123.221 120.300 -0.251 0.000 2.207 10 Y HA -0.210 4.458 4.550 0.197 0.000 0.287 10 Y C 2.438 178.379 175.900 0.069 0.000 1.156 10 Y CA 2.448 60.463 58.100 -0.143 0.000 1.182 10 Y CB -0.179 38.125 38.460 -0.260 0.000 0.979 10 Y HN -0.233 nan 8.280 nan 0.000 0.521 11 E N 0.260 120.548 120.200 0.147 0.000 2.153 11 E HA -0.190 4.278 4.350 0.197 0.000 0.194 11 E C 2.263 178.895 176.600 0.052 0.000 0.988 11 E CA 1.216 57.682 56.400 0.109 0.000 0.811 11 E CB -0.432 29.341 29.700 0.121 0.000 0.746 11 E HN 0.559 nan 8.360 nan 0.000 0.466 12 L N 0.912 122.186 121.223 0.086 0.000 2.201 12 L HA -0.131 4.327 4.340 0.197 0.000 0.212 12 L C 2.635 179.528 176.870 0.040 0.000 1.105 12 L CA 1.586 56.473 54.840 0.079 0.000 0.775 12 L CB -0.896 41.233 42.059 0.115 0.000 0.913 12 L HN 0.213 nan 8.230 nan 0.000 0.440 13 T N -1.430 113.123 114.554 -0.001 0.000 2.881 13 T HA -0.198 4.270 4.350 0.197 0.000 0.270 13 T C 1.610 176.262 174.700 -0.081 0.000 1.068 13 T CA 0.974 63.045 62.100 -0.048 0.000 1.131 13 T CB -0.270 68.532 68.868 -0.110 0.000 0.871 13 T HN 0.539 nan 8.240 nan 0.000 0.479 14 R N 0.714 121.158 120.500 -0.092 0.000 2.546 14 R HA 0.667 5.126 4.340 0.197 0.000 0.320 14 R C 0.713 177.040 176.300 0.046 0.000 1.021 14 R CA -0.074 56.020 56.100 -0.011 0.000 1.088 14 R CB 0.164 30.477 30.300 0.023 0.000 1.278 14 R HN 0.257 nan 8.270 nan 0.000 0.557 15 A N 1.588 124.436 122.820 0.047 0.000 3.078 15 A HA 0.201 4.639 4.320 0.197 0.000 0.279 15 A C 0.712 178.348 177.584 0.087 0.000 1.594 15 A CA -0.290 51.790 52.037 0.072 0.000 1.301 15 A CB -0.250 18.790 19.000 0.066 0.000 1.162 15 A HN 0.445 nan 8.150 nan 0.000 0.585 16 T N -2.984 111.639 114.554 0.115 0.000 3.058 16 T HA 0.172 4.641 4.350 0.197 0.000 0.278 16 T C 0.256 175.141 174.700 0.309 0.000 0.974 16 T CA -0.398 61.804 62.100 0.169 0.000 0.893 16 T CB -0.275 68.671 68.868 0.131 0.000 1.138 16 T HN 0.294 nan 8.240 nan 0.000 0.529 17 N N 2.540 121.378 118.700 0.229 0.000 2.530 17 N HA 0.546 5.404 4.740 0.197 0.000 0.273 17 N C -0.728 174.993 175.510 0.352 0.000 1.173 17 N CA -0.437 52.743 53.050 0.217 0.000 0.967 17 N CB 0.542 39.071 38.487 0.071 0.000 1.109 17 N HN 0.744 nan 8.380 nan 0.000 0.453 18 W N -0.473 120.867 121.300 0.067 0.000 3.075 18 W HA 0.505 5.283 4.660 0.196 0.000 0.334 18 W C -1.194 175.365 176.519 0.066 0.000 1.243 18 W CA -0.882 56.497 57.345 0.056 0.000 1.170 18 W CB 0.249 29.739 29.460 0.051 0.000 1.452 18 W HN 0.115 nan 8.180 nan 0.000 0.572 19 T N 4.348 118.951 114.554 0.083 0.000 2.727 19 T HA 0.282 4.751 4.350 0.197 0.000 0.298 19 T C -2.116 172.578 174.700 -0.010 0.000 0.942 19 T CA -0.788 61.288 62.100 -0.039 0.000 0.997 19 T CB 0.274 69.162 68.868 0.034 0.000 0.917 19 T HN 0.144 nan 8.240 nan 0.000 0.487 20 P HA 0.334 nan 4.420 nan 0.000 0.272 20 P C 0.012 177.301 177.300 -0.018 0.000 1.223 20 P CA -0.348 62.747 63.100 -0.008 0.000 0.784 20 P CB 1.022 32.669 31.700 -0.089 0.000 0.923 21 S N -0.158 115.500 115.700 -0.071 0.000 2.691 21 S HA 0.111 4.699 4.470 0.197 0.000 0.258 21 S C 1.011 175.345 174.600 -0.442 0.000 1.078 21 S CA 0.151 58.150 58.200 -0.335 0.000 1.000 21 S CB -0.283 62.567 63.200 -0.584 0.000 0.942 21 S HN 0.429 nan 8.310 nan 0.000 0.521 22 Y N 1.934 122.277 120.300 0.073 0.000 2.497 22 Y HA 0.399 5.067 4.550 0.197 0.000 0.265 22 Y C 0.876 176.798 175.900 0.036 0.000 1.111 22 Y CA -0.377 57.752 58.100 0.049 0.000 1.288 22 Y CB 0.345 38.835 38.460 0.050 0.000 1.082 22 Y HN 0.163 nan 8.280 nan 0.000 0.536 23 V N -2.991 117.003 119.914 0.132 0.000 3.102 23 V HA 0.731 4.969 4.120 0.197 0.000 0.312 23 V C 0.052 176.159 176.094 0.021 0.000 1.135 23 V CA -0.837 61.503 62.300 0.067 0.000 1.022 23 V CB 1.352 33.210 31.823 0.059 0.000 1.056 23 V HN 0.083 nan 8.190 nan 0.000 0.436 24 T N -1.928 112.630 114.554 0.008 0.000 2.816 24 T HA 0.342 4.810 4.350 0.197 0.000 0.282 24 T C 0.921 175.615 174.700 -0.011 0.000 0.993 24 T CA 0.654 62.751 62.100 -0.005 0.000 0.994 24 T CB 1.280 70.150 68.868 0.003 0.000 1.025 24 T HN 1.044 nan 8.240 nan 0.000 0.529 25 E N 0.030 120.224 120.200 -0.011 0.000 2.085 25 E HA -0.245 4.223 4.350 0.197 0.000 0.194 25 E C 1.890 178.533 176.600 0.071 0.000 0.994 25 E CA 1.532 57.943 56.400 0.018 0.000 0.801 25 E CB -0.093 29.596 29.700 -0.017 0.000 0.743 25 E HN 0.812 nan 8.360 nan 0.000 0.453 26 E N 0.501 120.730 120.200 0.049 0.000 2.152 26 E HA -0.176 4.293 4.350 0.197 0.000 0.192 26 E C 1.967 178.615 176.600 0.081 0.000 0.983 26 E CA 1.282 57.738 56.400 0.093 0.000 0.818 26 E CB -0.006 29.742 29.700 0.080 0.000 0.758 26 E HN 0.337 nan 8.360 nan 0.000 0.467 27 Q N -0.553 119.268 119.800 0.036 0.000 2.084 27 Q HA -0.127 4.331 4.340 0.197 0.000 0.202 27 Q C 2.049 178.036 176.000 -0.022 0.000 0.978 27 Q CA 1.356 57.168 55.803 0.015 0.000 0.844 27 Q CB -0.133 28.610 28.738 0.008 0.000 0.898 27 Q HN 0.289 nan 8.270 nan 0.000 0.426 28 L N -0.800 120.367 121.223 -0.093 0.000 2.109 28 L HA -0.012 4.446 4.340 0.197 0.000 0.207 28 L C 0.069 176.633 176.870 -0.511 0.000 1.086 28 L CA 1.491 56.127 54.840 -0.340 0.000 0.760 28 L CB 0.277 42.044 42.059 -0.485 0.000 0.910 28 L HN 0.020 nan 8.230 nan 0.000 0.437 29 F N 1.462 121.444 119.950 0.054 0.000 2.531 29 F HA 0.411 5.056 4.527 0.196 0.000 0.333 29 F C -2.171 173.727 175.800 0.163 0.000 1.292 29 F CA -2.684 55.396 58.000 0.133 0.000 1.184 29 F CB -0.047 38.960 39.000 0.012 0.000 1.426 29 F HN -0.048 nan 8.300 nan 0.000 0.559 30 P HA -0.005 nan 4.420 nan 0.000 0.267 30 P C 0.804 178.105 177.300 0.000 0.000 1.205 30 P CA 0.263 63.415 63.100 0.087 0.000 0.765 30 P CB 1.442 33.126 31.700 -0.027 0.000 0.828 31 E N 5.141 125.321 120.200 -0.033 0.000 2.097 31 E HA -0.257 4.211 4.350 0.197 0.000 0.196 31 E C 1.989 178.438 176.600 -0.252 0.000 1.000 31 E CA 1.909 58.123 56.400 -0.310 0.000 0.804 31 E CB -0.396 29.137 29.700 -0.277 0.000 0.740 31 E HN 0.470 nan 8.360 nan 0.000 0.454 32 R N -0.489 119.896 120.500 -0.192 0.000 2.152 32 R HA -0.099 4.359 4.340 0.197 0.000 0.232 32 R C 1.583 177.718 176.300 -0.274 0.000 1.117 32 R CA 1.696 57.676 56.100 -0.200 0.000 0.981 32 R CB -0.187 30.015 30.300 -0.163 0.000 0.870 32 R HN 0.237 nan 8.270 nan 0.000 0.451 33 M N -0.047 119.315 119.600 -0.397 0.000 2.567 33 M HA 0.138 4.736 4.480 0.197 0.000 0.261 33 M C 2.009 178.044 176.300 -0.442 0.000 1.180 33 M CA 0.786 55.694 55.300 -0.652 0.000 1.143 33 M CB 0.186 31.876 32.600 -1.517 0.000 1.319 33 M HN 0.234 nan 8.290 nan 0.000 0.490 34 S N -0.195 115.360 115.700 -0.242 0.000 2.468 34 S HA 0.210 4.798 4.470 0.197 0.000 0.226 34 S C 1.432 175.948 174.600 -0.139 0.000 1.051 34 S CA 1.146 59.323 58.200 -0.039 0.000 0.943 34 S CB -0.103 63.222 63.200 0.208 0.000 0.810 34 S HN 0.631 nan 8.310 nan 0.000 0.509 35 G N 1.478 110.125 108.800 -0.254 0.000 2.176 35 G HA2 -0.274 3.804 3.960 0.197 0.000 0.252 35 G HA3 -0.274 3.804 3.960 0.197 0.000 0.252 35 G C 0.195 175.016 174.900 -0.131 0.000 1.024 35 G CA 0.846 45.826 45.100 -0.200 0.000 0.755 35 G HN 0.892 nan 8.290 nan 0.000 0.507 36 H N -2.136 116.931 119.070 -0.004 0.000 2.555 36 H HA 0.447 5.121 4.556 0.197 0.000 0.269 36 H C 1.991 177.488 175.328 0.282 0.000 0.988 36 H CA 0.590 56.716 56.048 0.130 0.000 1.178 36 H CB -0.060 29.691 29.762 -0.018 0.000 1.373 36 H HN 0.612 nan 8.280 nan 0.000 0.588 37 M N -0.062 119.592 119.600 0.090 0.000 2.682 37 M HA -0.236 4.362 4.480 0.197 0.000 0.196 37 M C 1.290 177.738 176.300 0.247 0.000 0.542 37 M CA 0.897 56.282 55.300 0.142 0.000 0.593 37 M CB -1.874 30.815 32.600 0.148 0.000 2.183 37 M HN 0.861 nan 8.290 nan 0.000 0.663 38 G N 0.099 109.181 108.800 0.471 0.000 2.179 38 G HA2 -0.275 3.803 3.960 0.197 0.000 0.260 38 G HA3 -0.275 3.803 3.960 0.197 0.000 0.260 38 G C 0.048 175.090 174.900 0.235 0.000 0.977 38 G CA 0.256 45.553 45.100 0.329 0.000 0.641 38 G HN 0.617 nan 8.290 nan 0.000 0.533 39 I N 2.808 123.573 120.570 0.325 0.000 2.517 39 I HA 0.218 4.506 4.170 0.197 0.000 0.285 39 I C -1.622 174.643 176.117 0.247 0.000 1.106 39 I CA -1.785 59.641 61.300 0.211 0.000 1.402 39 I CB 0.759 38.828 38.000 0.114 0.000 1.399 39 I HN -0.082 nan 8.210 nan 0.000 0.535 40 P HA 0.001 nan 4.420 nan 0.000 0.272 40 P C 0.634 178.013 177.300 0.133 0.000 1.223 40 P CA -0.416 62.711 63.100 0.045 0.000 0.784 40 P CB 0.748 32.449 31.700 0.001 0.000 0.923 41 L N 2.781 124.040 121.223 0.059 0.000 2.034 41 L HA -0.251 4.208 4.340 0.197 0.000 0.217 41 L C 2.165 179.104 176.870 0.116 0.000 1.077 41 L CA 2.062 56.936 54.840 0.057 0.000 0.769 41 L CB -1.036 40.963 42.059 -0.100 0.000 0.890 41 L HN 0.509 nan 8.230 nan 0.000 0.435 42 E N -1.135 119.092 120.200 0.044 0.000 2.153 42 E HA -0.236 4.232 4.350 0.197 0.000 0.194 42 E C 1.905 178.516 176.600 0.019 0.000 0.988 42 E CA 0.915 57.334 56.400 0.031 0.000 0.811 42 E CB 0.075 29.780 29.700 0.009 0.000 0.746 42 E HN 0.367 nan 8.360 nan 0.000 0.466 43 K N -0.250 120.125 120.400 -0.040 0.000 2.211 43 K HA -0.150 4.288 4.320 0.197 0.000 0.203 43 K C 1.492 177.979 176.600 -0.188 0.000 1.050 43 K CA 0.942 57.130 56.287 -0.165 0.000 0.945 43 K CB -0.306 32.003 32.500 -0.319 0.000 0.732 43 K HN 0.374 nan 8.250 nan 0.000 0.451 44 W N 1.731 123.016 121.300 -0.026 0.000 2.699 44 W HA -0.010 4.768 4.660 0.196 0.000 0.249 44 W C 1.520 178.060 176.519 0.034 0.000 1.280 44 W CA 0.190 57.533 57.345 -0.004 0.000 1.345 44 W CB -0.048 29.355 29.460 -0.095 0.000 1.128 44 W HN 0.181 nan 8.180 nan 0.000 0.642 45 E N -0.036 120.276 120.200 0.187 0.000 2.418 45 E HA -0.130 4.338 4.350 0.197 0.000 0.197 45 E C 2.053 178.745 176.600 0.154 0.000 1.026 45 E CA 1.227 57.720 56.400 0.154 0.000 0.862 45 E CB -0.136 29.625 29.700 0.103 0.000 0.799 45 E HN 0.167 nan 8.360 nan 0.000 0.518 46 S N -0.272 115.505 115.700 0.128 0.000 2.603 46 S HA -0.079 4.509 4.470 0.197 0.000 0.220 46 S C 0.483 175.180 174.600 0.161 0.000 0.967 46 S CA -0.493 57.770 58.200 0.105 0.000 0.920 46 S CB -0.403 62.819 63.200 0.035 0.000 0.773 46 S HN 0.305 nan 8.310 nan 0.000 0.529 47 Y N 2.836 123.196 120.300 0.100 0.000 2.729 47 Y HA 0.245 4.913 4.550 0.196 0.000 0.331 47 Y C -0.318 175.660 175.900 0.130 0.000 1.208 47 Y CA 0.162 58.341 58.100 0.133 0.000 1.521 47 Y CB 0.260 38.842 38.460 0.204 0.000 1.233 47 Y HN 0.155 nan 8.280 nan 0.000 0.539 48 D N 6.481 126.828 120.400 -0.089 0.000 2.389 48 D HA 0.060 4.818 4.640 0.197 0.000 0.256 48 D C -1.142 175.098 176.300 -0.101 0.000 1.239 48 D CA -0.656 53.352 54.000 0.013 0.000 0.925 48 D CB 0.489 41.301 40.800 0.020 0.000 1.145 48 D HN 0.617 nan 8.370 nan 0.000 0.542 49 E N 4.002 124.227 120.200 0.043 0.000 2.493 49 E HA 0.030 4.498 4.350 0.197 0.000 0.255 49 E C -1.913 174.723 176.600 0.060 0.000 0.999 49 E CA -0.968 55.478 56.400 0.077 0.000 0.934 49 E CB 1.154 31.035 29.700 0.301 0.000 0.940 49 E HN 0.292 nan 8.360 nan 0.000 0.473 50 P HA -0.004 nan 4.420 nan 0.000 0.251 50 P C -0.350 176.994 177.300 0.073 0.000 1.223 50 P CA 0.453 63.570 63.100 0.029 0.000 0.796 50 P CB 0.025 31.735 31.700 0.017 0.000 1.068 51 Y N 1.101 121.403 120.300 0.003 0.000 2.749 51 Y HA 0.333 5.001 4.550 0.196 0.000 0.343 51 Y C 0.042 175.952 175.900 0.016 0.000 1.015 51 Y CA -1.011 57.090 58.100 0.001 0.000 1.270 51 Y CB 0.772 39.246 38.460 0.023 0.000 1.097 51 Y HN -0.286 nan 8.280 nan 0.000 0.571 52 K N 2.485 123.015 120.400 0.217 0.000 2.098 52 K HA 0.491 4.929 4.320 0.197 0.000 0.257 52 K C -0.238 176.443 176.600 0.135 0.000 0.999 52 K CA -0.365 55.987 56.287 0.107 0.000 0.924 52 K CB 1.819 34.167 32.500 -0.254 0.000 1.028 52 K HN 0.461 nan 8.250 nan 0.000 0.466 53 T N -0.627 114.003 114.554 0.127 0.000 2.754 53 T HA 0.484 4.952 4.350 0.197 0.000 0.296 53 T C -1.673 173.103 174.700 0.128 0.000 1.205 53 T CA -0.666 61.443 62.100 0.014 0.000 1.009 53 T CB 1.357 70.103 68.868 -0.204 0.000 1.368 53 T HN 0.706 nan 8.240 nan 0.000 0.509 54 S N 0.339 116.097 115.700 0.097 0.000 2.618 54 S HA 0.453 5.041 4.470 0.197 0.000 0.277 54 S C 0.302 175.103 174.600 0.336 0.000 1.138 54 S CA -0.670 57.763 58.200 0.388 0.000 0.844 54 S CB 1.107 64.679 63.200 0.620 0.000 1.127 54 S HN 0.793 nan 8.310 nan 0.000 0.474 55 Y N 2.350 122.930 120.300 0.467 0.000 2.081 55 Y HA 0.044 4.713 4.550 0.198 0.000 0.280 55 Y C -1.247 174.831 175.900 0.297 0.000 1.163 55 Y CA 2.354 60.721 58.100 0.444 0.000 1.135 55 Y CB -1.435 37.226 38.460 0.334 0.000 0.970 55 Y HN 0.542 nan 8.280 nan 0.000 0.498 56 P HA -0.139 nan 4.420 nan 0.000 0.217 56 P C 0.971 178.323 177.300 0.087 0.000 1.150 56 P CA 2.263 65.481 63.100 0.195 0.000 0.832 56 P CB -0.040 31.784 31.700 0.207 0.000 0.787 57 E N -1.738 118.532 120.200 0.117 0.000 2.106 57 E HA -0.206 4.262 4.350 0.197 0.000 0.192 57 E C 1.994 178.580 176.600 -0.024 0.000 0.984 57 E CA 0.790 57.223 56.400 0.055 0.000 0.806 57 E CB -0.695 29.052 29.700 0.078 0.000 0.750 57 E HN 0.276 nan 8.360 nan 0.000 0.458 58 Y N 1.834 122.023 120.300 -0.186 0.000 2.097 58 Y HA -0.274 4.396 4.550 0.199 0.000 0.282 58 Y C 2.347 178.138 175.900 -0.183 0.000 1.152 58 Y CA 1.817 59.761 58.100 -0.258 0.000 1.136 58 Y CB -0.318 37.883 38.460 -0.431 0.000 0.975 58 Y HN -0.027 nan 8.280 nan 0.000 0.498 59 V N -2.468 117.360 119.914 -0.143 0.000 2.515 59 V HA -0.180 4.058 4.120 0.197 0.000 0.250 59 V C 2.325 178.333 176.094 -0.144 0.000 1.058 59 V CA 2.028 64.227 62.300 -0.168 0.000 1.064 59 V CB -1.341 30.375 31.823 -0.178 0.000 0.675 59 V HN 0.445 nan 8.190 nan 0.000 0.461 60 S N 0.650 116.289 115.700 -0.101 0.000 2.355 60 S HA -0.074 4.514 4.470 0.197 0.000 0.222 60 S C 1.881 176.427 174.600 -0.089 0.000 1.031 60 S CA 1.916 60.077 58.200 -0.064 0.000 0.993 60 S CB -0.510 62.676 63.200 -0.024 0.000 0.859 60 S HN 0.628 nan 8.310 nan 0.000 0.453 61 I N 1.425 121.919 120.570 -0.126 0.000 2.252 61 I HA -0.131 4.157 4.170 0.197 0.000 0.245 61 I C 2.703 178.718 176.117 -0.169 0.000 1.102 61 I CA 0.894 62.119 61.300 -0.124 0.000 1.385 61 I CB -0.333 37.599 38.000 -0.114 0.000 1.064 61 I HN 0.293 nan 8.210 nan 0.000 0.414 62 Q N 0.465 120.079 119.800 -0.310 0.000 2.167 62 Q HA -0.199 4.259 4.340 0.197 0.000 0.202 62 Q C 2.166 178.089 176.000 -0.129 0.000 0.970 62 Q CA 1.148 56.777 55.803 -0.290 0.000 0.855 62 Q CB -0.535 27.870 28.738 -0.555 0.000 0.911 62 Q HN 0.507 nan 8.270 nan 0.000 0.438 63 R N 1.135 121.572 120.500 -0.105 0.000 2.083 63 R HA -0.194 4.264 4.340 0.197 0.000 0.237 63 R C 2.001 178.296 176.300 -0.008 0.000 1.137 63 R CA 1.817 57.895 56.100 -0.038 0.000 0.951 63 R CB -0.100 30.181 30.300 -0.033 0.000 0.851 63 R HN 0.295 nan 8.270 nan 0.000 0.434 64 E N 0.312 120.499 120.200 -0.022 0.000 2.077 64 E HA -0.196 4.272 4.350 0.197 0.000 0.193 64 E C 1.813 178.422 176.600 0.015 0.000 0.989 64 E CA 1.450 57.850 56.400 0.000 0.000 0.800 64 E CB 0.154 29.848 29.700 -0.010 0.000 0.746 64 E HN 0.344 nan 8.360 nan 0.000 0.452 65 K N 0.304 120.701 120.400 -0.005 0.000 2.032 65 K HA -0.167 4.271 4.320 0.197 0.000 0.209 65 K C 1.866 178.498 176.600 0.053 0.000 1.048 65 K CA 1.558 57.851 56.287 0.011 0.000 0.927 65 K CB -0.086 32.406 32.500 -0.014 0.000 0.712 65 K HN 0.132 nan 8.250 nan 0.000 0.441 66 D N 0.391 120.843 120.400 0.086 0.000 2.149 66 D HA -0.044 4.714 4.640 0.197 0.000 0.201 66 D C 1.809 178.280 176.300 0.285 0.000 0.972 66 D CA 0.958 55.083 54.000 0.208 0.000 0.835 66 D CB -0.116 40.856 40.800 0.286 0.000 0.966 66 D HN 0.179 nan 8.370 nan 0.000 0.476 67 A N 0.650 123.571 122.820 0.168 0.000 1.908 67 A HA -0.082 4.356 4.320 0.197 0.000 0.218 67 A C 2.343 180.020 177.584 0.156 0.000 1.181 67 A CA 2.182 54.310 52.037 0.152 0.000 0.627 67 A CB -1.087 17.960 19.000 0.078 0.000 0.818 67 A HN 0.310 nan 8.150 nan 0.000 0.445 68 G N -0.664 108.205 108.800 0.115 0.000 2.421 68 G HA2 0.018 4.096 3.960 0.197 0.000 0.216 68 G HA3 0.018 4.096 3.960 0.197 0.000 0.216 68 G C 1.774 176.750 174.900 0.126 0.000 1.171 68 G CA 1.473 46.634 45.100 0.101 0.000 0.775 68 G HN 0.814 nan 8.290 nan 0.000 0.543 69 A N 0.039 122.926 122.820 0.112 0.000 1.902 69 A HA 0.018 4.456 4.320 0.197 0.000 0.217 69 A C 2.253 179.952 177.584 0.191 0.000 1.181 69 A CA 1.563 53.663 52.037 0.105 0.000 0.623 69 A CB -0.619 18.353 19.000 -0.047 0.000 0.818 69 A HN 0.409 nan 8.150 nan 0.000 0.443 70 Y N 1.071 121.519 120.300 0.247 0.000 2.314 70 Y HA -0.144 4.525 4.550 0.199 0.000 0.293 70 Y C 3.089 179.052 175.900 0.106 0.000 1.129 70 Y CA 1.430 59.633 58.100 0.171 0.000 1.201 70 Y CB -0.302 38.198 38.460 0.066 0.000 0.999 70 Y HN 0.476 nan 8.280 nan 0.000 0.541 71 S N -1.212 114.627 115.700 0.231 0.000 2.406 71 S HA -0.112 4.476 4.470 0.197 0.000 0.228 71 S C 1.994 176.673 174.600 0.132 0.000 1.020 71 S CA 1.073 59.364 58.200 0.151 0.000 0.965 71 S CB -1.010 62.258 63.200 0.114 0.000 0.798 71 S HN 0.173 nan 8.310 nan 0.000 0.488 72 V N 2.573 122.577 119.914 0.151 0.000 2.307 72 V HA -0.146 4.092 4.120 0.197 0.000 0.245 72 V C 2.764 178.953 176.094 0.159 0.000 1.045 72 V CA 2.121 64.513 62.300 0.153 0.000 1.024 72 V CB -0.760 31.168 31.823 0.174 0.000 0.651 72 V HN 0.571 nan 8.190 nan 0.000 0.449 73 K N 0.437 120.933 120.400 0.160 0.000 2.032 73 K HA -0.226 4.212 4.320 0.197 0.000 0.209 73 K C 2.173 178.799 176.600 0.043 0.000 1.048 73 K CA 1.820 58.141 56.287 0.057 0.000 0.927 73 K CB -0.370 31.993 32.500 -0.230 0.000 0.712 73 K HN 0.415 nan 8.250 nan 0.000 0.441 74 A N 0.924 123.786 122.820 0.070 0.000 1.902 74 A HA -0.076 4.362 4.320 0.197 0.000 0.217 74 A C 2.299 179.920 177.584 0.062 0.000 1.181 74 A CA 1.829 53.903 52.037 0.061 0.000 0.623 74 A CB -0.752 18.295 19.000 0.078 0.000 0.818 74 A HN 0.507 nan 8.150 nan 0.000 0.443 75 A N -0.871 121.995 122.820 0.077 0.000 2.067 75 A HA 0.161 4.599 4.320 0.197 0.000 0.219 75 A C 1.766 179.399 177.584 0.082 0.000 1.158 75 A CA 1.201 53.281 52.037 0.072 0.000 0.661 75 A CB -0.354 18.690 19.000 0.073 0.000 0.801 75 A HN 0.461 nan 8.150 nan 0.000 0.452 76 L N -1.081 120.202 121.223 0.101 0.000 2.728 76 L HA 0.143 4.601 4.340 0.197 0.000 0.238 76 L C 1.316 178.255 176.870 0.115 0.000 1.143 76 L CA -0.039 54.875 54.840 0.123 0.000 0.937 76 L CB -0.066 42.097 42.059 0.173 0.000 1.225 76 L HN 0.354 nan 8.230 nan 0.000 0.507 77 E N 1.215 121.462 120.200 0.078 0.000 2.448 77 E HA -0.145 4.323 4.350 0.197 0.000 0.203 77 E C 0.788 177.434 176.600 0.077 0.000 1.046 77 E CA 0.663 57.097 56.400 0.056 0.000 0.871 77 E CB 0.154 29.858 29.700 0.005 0.000 0.790 77 E HN 0.395 nan 8.360 nan 0.000 0.545 78 R N -0.960 119.591 120.500 0.085 0.000 2.659 78 R HA 0.271 4.729 4.340 0.197 0.000 0.418 78 R C 0.669 177.026 176.300 0.095 0.000 1.076 78 R CA 0.115 56.266 56.100 0.084 0.000 1.093 78 R CB 0.840 31.176 30.300 0.061 0.000 1.400 78 R HN -0.036 nan 8.270 nan 0.000 0.583 79 A N 1.366 124.256 122.820 0.117 0.000 2.238 79 A HA 0.031 4.469 4.320 0.197 0.000 0.208 79 A C 0.685 178.338 177.584 0.115 0.000 1.177 79 A CA 0.422 52.529 52.037 0.118 0.000 0.804 79 A CB 0.122 19.208 19.000 0.143 0.000 0.823 79 A HN 0.143 nan 8.150 nan 0.000 0.482 80 K N -2.454 118.023 120.400 0.129 0.000 3.423 80 K HA -0.188 4.250 4.320 0.197 0.000 0.306 80 K C 0.552 177.225 176.600 0.122 0.000 1.331 80 K CA 0.916 57.277 56.287 0.124 0.000 0.905 80 K CB -2.449 30.106 32.500 0.091 0.000 1.332 80 K HN 0.448 nan 8.250 nan 0.000 0.473 81 I N 0.054 120.711 120.570 0.145 0.000 2.127 81 I HA -0.253 4.035 4.170 0.197 0.000 0.241 81 I C 2.325 178.501 176.117 0.098 0.000 1.075 81 I CA 1.801 63.177 61.300 0.127 0.000 1.334 81 I CB -0.572 37.536 38.000 0.180 0.000 1.040 81 I HN 0.398 nan 8.210 nan 0.000 0.405 82 Y N 1.063 121.349 120.300 -0.023 0.000 2.224 82 Y HA -0.268 4.396 4.550 0.190 0.000 0.289 82 Y C 2.387 178.280 175.900 -0.011 0.000 1.146 82 Y CA 1.815 59.849 58.100 -0.111 0.000 1.182 82 Y CB 0.048 38.355 38.460 -0.256 0.000 0.983 82 Y HN 0.192 nan 8.280 nan 0.000 0.524 83 E N -0.445 119.856 120.200 0.169 0.000 2.102 83 E HA -0.065 4.403 4.350 0.197 0.000 0.190 83 E C 1.572 178.193 176.600 0.035 0.000 0.971 83 E CA 1.026 57.501 56.400 0.124 0.000 0.821 83 E CB -0.072 29.723 29.700 0.157 0.000 0.777 83 E HN 0.311 nan 8.360 nan 0.000 0.460 84 N N -0.330 118.394 118.700 0.041 0.000 2.353 84 N HA 0.106 4.964 4.740 0.197 0.000 0.185 84 N C -0.380 175.134 175.510 0.007 0.000 1.098 84 N CA 0.140 53.205 53.050 0.025 0.000 0.872 84 N CB 0.456 38.963 38.487 0.034 0.000 0.970 84 N HN -0.106 nan 8.380 nan 0.000 0.467 85 S N 0.577 116.276 115.700 -0.002 0.000 2.585 85 S HA -0.013 4.576 4.470 0.197 0.000 0.273 85 S C 0.067 174.675 174.600 0.013 0.000 1.339 85 S CA -0.526 57.686 58.200 0.020 0.000 1.028 85 S CB 0.942 64.204 63.200 0.103 0.000 0.906 85 S HN 0.222 nan 8.310 nan 0.000 0.528 86 D N 1.992 122.430 120.400 0.062 0.000 2.443 86 D HA 0.018 4.777 4.640 0.197 0.000 0.239 86 D C -1.401 174.911 176.300 0.020 0.000 1.136 86 D CA -1.408 52.642 54.000 0.084 0.000 0.879 86 D CB 0.992 41.882 40.800 0.149 0.000 1.195 86 D HN 0.161 nan 8.370 nan 0.000 0.443 87 P HA -0.064 nan 4.420 nan 0.000 0.222 87 P C 1.297 178.463 177.300 -0.222 0.000 1.147 87 P CA 0.710 63.671 63.100 -0.231 0.000 0.790 87 P CB 0.067 31.551 31.700 -0.359 0.000 0.780 88 G N -0.599 108.106 108.800 -0.159 0.000 2.422 88 G HA2 -0.248 3.830 3.960 0.197 0.000 0.218 88 G HA3 -0.248 3.830 3.960 0.197 0.000 0.218 88 G C 1.554 176.468 174.900 0.023 0.000 1.146 88 G CA 0.210 45.284 45.100 -0.042 0.000 0.769 88 G HN 0.276 nan 8.290 nan 0.000 0.547 89 W N 0.918 122.180 121.300 -0.063 0.000 2.379 89 W HA -0.088 4.694 4.660 0.203 0.000 0.307 89 W C 2.037 178.489 176.519 -0.113 0.000 1.200 89 W CA 0.663 57.963 57.345 -0.075 0.000 1.297 89 W CB -0.061 29.352 29.460 -0.078 0.000 1.140 89 W HN 0.081 nan 8.180 nan 0.000 0.507 90 I N 1.113 121.562 120.570 -0.202 0.000 2.208 90 I HA -0.272 4.016 4.170 0.197 0.000 0.245 90 I C 2.421 178.367 176.117 -0.286 0.000 1.097 90 I CA 1.423 62.581 61.300 -0.237 0.000 1.363 90 I CB -1.662 36.215 38.000 -0.205 0.000 1.051 90 I HN -0.107 nan 8.210 nan 0.000 0.413 91 S N 0.356 115.890 115.700 -0.278 0.000 2.399 91 S HA -0.148 4.440 4.470 0.197 0.000 0.231 91 S C 2.032 176.423 174.600 -0.348 0.000 1.022 91 S CA 1.649 59.692 58.200 -0.263 0.000 0.983 91 S CB -0.291 62.745 63.200 -0.273 0.000 0.803 91 S HN 0.500 nan 8.310 nan 0.000 0.480 92 T N 2.905 117.197 114.554 -0.438 0.000 2.708 92 T HA 0.010 4.478 4.350 0.197 0.000 0.266 92 T C 1.725 176.032 174.700 -0.655 0.000 1.037 92 T CA 1.015 62.786 62.100 -0.548 0.000 1.146 92 T CB -0.416 67.951 68.868 -0.835 0.000 0.865 92 T HN 0.288 nan 8.240 nan 0.000 0.435 93 L N 0.368 121.126 121.223 -0.775 0.000 2.046 93 L HA -0.118 4.341 4.340 0.197 0.000 0.208 93 L C 2.630 179.476 176.870 -0.039 0.000 1.077 93 L CA 1.474 55.990 54.840 -0.541 0.000 0.747 93 L CB -0.495 41.421 42.059 -0.238 0.000 0.896 93 L HN 0.215 nan 8.230 nan 0.000 0.432 94 K N -0.496 119.841 120.400 -0.104 0.000 2.057 94 K HA -0.156 4.282 4.320 0.197 0.000 0.207 94 K C 2.447 179.184 176.600 0.229 0.000 1.049 94 K CA 1.525 57.800 56.287 -0.019 0.000 0.931 94 K CB -0.244 32.135 32.500 -0.203 0.000 0.714 94 K HN 0.140 nan 8.250 nan 0.000 0.440 95 S N 0.547 116.127 115.700 -0.200 0.000 2.348 95 S HA -0.258 4.330 4.470 0.197 0.000 0.221 95 S C 2.044 176.583 174.600 -0.101 0.000 1.033 95 S CA 1.756 59.622 58.200 -0.557 0.000 1.010 95 S CB -0.360 62.089 63.200 -1.252 0.000 0.891 95 S HN 0.473 nan 8.310 nan 0.000 0.442 96 H N -0.598 118.347 119.070 -0.209 0.000 2.290 96 H HA -0.117 4.561 4.556 0.203 0.000 0.298 96 H C 1.855 177.227 175.328 0.074 0.000 1.087 96 H CA 2.535 58.507 56.048 -0.125 0.000 1.291 96 H CB -0.640 28.973 29.762 -0.249 0.000 1.369 96 H HN 0.543 nan 8.280 nan 0.000 0.492 97 Y N -0.043 120.435 120.300 0.297 0.000 2.224 97 Y HA -0.044 4.620 4.550 0.189 0.000 0.289 97 Y C 2.871 178.900 175.900 0.215 0.000 1.146 97 Y CA 1.242 59.516 58.100 0.290 0.000 1.182 97 Y CB -0.855 37.864 38.460 0.432 0.000 0.983 97 Y HN 0.409 nan 8.280 nan 0.000 0.524 98 G N -0.557 108.514 108.800 0.452 0.000 2.421 98 G HA2 -0.218 3.860 3.960 0.197 0.000 0.216 98 G HA3 -0.218 3.860 3.960 0.197 0.000 0.216 98 G C 1.857 176.966 174.900 0.349 0.000 1.171 98 G CA 0.988 46.244 45.100 0.260 0.000 0.775 98 G HN 0.457 nan 8.290 nan 0.000 0.543 99 A N -0.385 122.715 122.820 0.467 0.000 2.119 99 A HA 0.321 4.759 4.320 0.197 0.000 0.216 99 A C 2.072 179.897 177.584 0.401 0.000 1.152 99 A CA 0.851 53.134 52.037 0.409 0.000 0.708 99 A CB -0.016 19.086 19.000 0.170 0.000 0.805 99 A HN 0.321 nan 8.150 nan 0.000 0.460 100 I N -1.924 118.758 120.570 0.187 0.000 3.812 100 I HA 0.121 4.409 4.170 0.197 0.000 0.292 100 I C 2.639 178.759 176.117 0.005 0.000 1.206 100 I CA 1.073 62.424 61.300 0.084 0.000 1.370 100 I CB -1.249 36.658 38.000 -0.154 0.000 1.328 100 I HN 0.253 nan 8.210 nan 0.000 0.453 101 A N 1.197 124.055 122.820 0.064 0.000 1.865 101 A HA -0.145 4.293 4.320 0.197 0.000 0.217 101 A C 2.305 179.825 177.584 -0.105 0.000 1.191 101 A CA 2.097 54.184 52.037 0.084 0.000 0.623 101 A CB -0.892 18.229 19.000 0.201 0.000 0.826 101 A HN 0.205 nan 8.150 nan 0.000 0.444 102 V N -0.236 119.449 119.914 -0.382 0.000 3.129 102 V HA -0.023 4.215 4.120 0.197 0.000 0.259 102 V C 2.588 178.194 176.094 -0.813 0.000 1.116 102 V CA 1.220 63.190 62.300 -0.549 0.000 1.127 102 V CB -0.799 30.642 31.823 -0.637 0.000 0.742 102 V HN 0.626 nan 8.190 nan 0.000 0.474 103 G N -0.247 107.903 108.800 -1.083 0.000 2.408 103 G HA2 -0.167 3.912 3.960 0.197 0.000 0.217 103 G HA3 -0.167 3.912 3.960 0.197 0.000 0.217 103 G C 1.446 176.008 174.900 -0.562 0.000 1.150 103 G CA 0.421 45.066 45.100 -0.757 0.000 0.776 103 G HN 0.470 nan 8.290 nan 0.000 0.542 104 E N -0.042 119.962 120.200 -0.327 0.000 2.058 104 E HA -0.179 4.289 4.350 0.197 0.000 0.194 104 E C 2.075 178.622 176.600 -0.088 0.000 0.997 104 E CA 0.972 57.299 56.400 -0.121 0.000 0.801 104 E CB -0.376 29.381 29.700 0.095 0.000 0.746 104 E HN 0.562 nan 8.360 nan 0.000 0.450 105 Y N 1.400 121.605 120.300 -0.159 0.000 2.224 105 Y HA -0.185 4.483 4.550 0.196 0.000 0.289 105 Y C 2.313 178.130 175.900 -0.138 0.000 1.146 105 Y CA 1.361 59.392 58.100 -0.116 0.000 1.182 105 Y CB -0.376 38.028 38.460 -0.093 0.000 0.983 105 Y HN 0.013 nan 8.280 nan 0.000 0.524 106 A N 0.335 123.040 122.820 -0.192 0.000 1.978 106 A HA -0.157 4.282 4.320 0.197 0.000 0.220 106 A C 2.386 179.830 177.584 -0.234 0.000 1.170 106 A CA 1.755 53.669 52.037 -0.205 0.000 0.636 106 A CB -1.410 17.514 19.000 -0.128 0.000 0.810 106 A HN 0.573 nan 8.150 nan 0.000 0.448 107 A N -0.526 122.143 122.820 -0.252 0.000 2.070 107 A HA 0.058 4.496 4.320 0.197 0.000 0.220 107 A C 2.103 179.556 177.584 -0.218 0.000 1.159 107 A CA 1.487 53.404 52.037 -0.199 0.000 0.656 107 A CB -0.778 18.120 19.000 -0.170 0.000 0.800 107 A HN 0.392 nan 8.150 nan 0.000 0.453 108 V N -0.384 119.348 119.914 -0.303 0.000 2.380 108 V HA -0.257 3.981 4.120 0.197 0.000 0.251 108 V C 2.674 178.622 176.094 -0.242 0.000 1.063 108 V CA 2.521 64.633 62.300 -0.314 0.000 1.055 108 V CB -1.221 30.316 31.823 -0.476 0.000 0.657 108 V HN 0.598 nan 8.190 nan 0.000 0.455 109 T N 0.066 114.481 114.554 -0.231 0.000 2.904 109 T HA -0.041 4.427 4.350 0.197 0.000 0.267 109 T C 1.887 176.533 174.700 -0.090 0.000 1.059 109 T CA 1.283 63.297 62.100 -0.142 0.000 1.137 109 T CB -0.417 68.379 68.868 -0.121 0.000 0.879 109 T HN 0.635 nan 8.240 nan 0.000 0.467 110 G N 1.493 110.239 108.800 -0.091 0.000 2.418 110 G HA2 -0.172 3.906 3.960 0.197 0.000 0.217 110 G HA3 -0.172 3.906 3.960 0.197 0.000 0.217 110 G C 1.560 176.425 174.900 -0.058 0.000 1.158 110 G CA 0.444 45.512 45.100 -0.054 0.000 0.771 110 G HN 0.384 nan 8.290 nan 0.000 0.545 111 E N 0.742 120.879 120.200 -0.104 0.000 2.072 111 E HA -0.069 4.399 4.350 0.197 0.000 0.191 111 E C 2.793 179.337 176.600 -0.093 0.000 0.985 111 E CA 0.979 57.311 56.400 -0.113 0.000 0.801 111 E CB -0.715 28.877 29.700 -0.181 0.000 0.750 111 E HN 0.369 nan 8.360 nan 0.000 0.452 112 G N 1.430 110.171 108.800 -0.098 0.000 2.422 112 G HA2 -0.315 3.763 3.960 0.197 0.000 0.218 112 G HA3 -0.315 3.763 3.960 0.197 0.000 0.218 112 G C 1.783 176.668 174.900 -0.025 0.000 1.146 112 G CA 0.859 45.910 45.100 -0.081 0.000 0.769 112 G HN 0.155 nan 8.290 nan 0.000 0.547 113 R N 0.069 120.583 120.500 0.024 0.000 2.091 113 R HA 0.038 4.496 4.340 0.197 0.000 0.238 113 R C 2.679 179.064 176.300 0.141 0.000 1.136 113 R CA 1.635 57.820 56.100 0.142 0.000 0.959 113 R CB -0.397 29.953 30.300 0.083 0.000 0.856 113 R HN 0.422 nan 8.270 nan 0.000 0.437 114 M N -1.056 118.568 119.600 0.039 0.000 2.156 114 M HA -0.019 4.580 4.480 0.197 0.000 0.264 114 M C 2.277 178.557 176.300 -0.033 0.000 1.067 114 M CA 1.598 56.903 55.300 0.007 0.000 1.131 114 M CB -0.263 32.326 32.600 -0.018 0.000 1.368 114 M HN 0.280 nan 8.290 nan 0.000 0.416 115 A N 0.510 123.292 122.820 -0.064 0.000 1.978 115 A HA -0.203 4.235 4.320 0.197 0.000 0.220 115 A C 2.163 179.671 177.584 -0.127 0.000 1.170 115 A CA 2.053 54.030 52.037 -0.101 0.000 0.636 115 A CB -0.500 18.424 19.000 -0.125 0.000 0.810 115 A HN 0.409 nan 8.150 nan 0.000 0.448 116 R N -1.828 118.561 120.500 -0.185 0.000 2.105 116 R HA 0.179 4.637 4.340 0.197 0.000 0.214 116 R C 0.928 176.988 176.300 -0.401 0.000 1.091 116 R CA 1.374 57.231 56.100 -0.404 0.000 1.007 116 R CB -0.495 29.372 30.300 -0.723 0.000 0.912 116 R HN 0.386 nan 8.270 nan 0.000 0.450 117 F N -0.116 119.849 119.950 0.026 0.000 2.704 117 F HA 0.425 5.070 4.527 0.196 0.000 0.304 117 F C 0.695 176.549 175.800 0.090 0.000 1.094 117 F CA -0.142 57.924 58.000 0.111 0.000 1.275 117 F CB 0.141 39.160 39.000 0.032 0.000 1.073 117 F HN -0.112 nan 8.300 nan 0.000 0.586 118 S N 0.828 116.571 115.700 0.071 0.000 2.549 118 S HA 0.069 4.657 4.470 0.197 0.000 0.279 118 S C 1.315 175.660 174.600 -0.425 0.000 1.321 118 S CA -0.339 57.735 58.200 -0.209 0.000 1.054 118 S CB 0.701 63.757 63.200 -0.240 0.000 0.899 118 S HN 0.282 nan 8.310 nan 0.000 0.497 119 K N 2.574 122.438 120.400 -0.893 0.000 2.439 119 K HA 0.095 4.533 4.320 0.197 0.000 0.197 119 K C 0.550 176.795 176.600 -0.592 0.000 1.041 119 K CA 0.414 56.024 56.287 -1.128 0.000 0.970 119 K CB 0.031 31.608 32.500 -1.538 0.000 0.773 119 K HN 0.627 nan 8.250 nan 0.000 0.479 120 A N 1.843 124.395 122.820 -0.448 0.000 2.276 120 A HA 0.268 4.706 4.320 0.197 0.000 0.300 120 A C -2.021 175.418 177.584 -0.241 0.000 1.235 120 A CA -1.532 50.372 52.037 -0.221 0.000 0.867 120 A CB 0.577 19.329 19.000 -0.413 0.000 1.137 120 A HN -0.091 nan 8.150 nan 0.000 0.527 121 P HA -0.094 nan 4.420 nan 0.000 0.217 121 P C 1.679 178.967 177.300 -0.019 0.000 1.150 121 P CA 1.850 64.934 63.100 -0.026 0.000 0.832 121 P CB 0.207 31.936 31.700 0.048 0.000 0.787 122 G N -0.339 108.482 108.800 0.035 0.000 2.422 122 G HA2 -0.265 3.813 3.960 0.197 0.000 0.218 122 G HA3 -0.265 3.813 3.960 0.197 0.000 0.218 122 G C 1.670 176.613 174.900 0.072 0.000 1.140 122 G CA 0.610 45.817 45.100 0.180 0.000 0.775 122 G HN 0.255 nan 8.290 nan 0.000 0.545 123 N N 0.869 119.346 118.700 -0.373 0.000 2.188 123 N HA -0.048 4.810 4.740 0.197 0.000 0.184 123 N C 2.272 177.708 175.510 -0.122 0.000 1.018 123 N CA 0.796 53.656 53.050 -0.317 0.000 0.858 123 N CB -0.298 37.770 38.487 -0.700 0.000 0.989 123 N HN 0.284 nan 8.380 nan 0.000 0.426 124 R N -0.181 120.239 120.500 -0.133 0.000 2.096 124 R HA 0.003 4.461 4.340 0.197 0.000 0.235 124 R C 1.431 177.684 176.300 -0.079 0.000 1.127 124 R CA 1.232 57.279 56.100 -0.090 0.000 0.968 124 R CB -0.271 29.988 30.300 -0.068 0.000 0.861 124 R HN 0.318 nan 8.270 nan 0.000 0.440 125 N N 0.254 118.932 118.700 -0.037 0.000 2.171 125 N HA -0.063 4.795 4.740 0.197 0.000 0.184 125 N C 1.699 177.207 175.510 -0.004 0.000 1.021 125 N CA 1.127 54.146 53.050 -0.053 0.000 0.854 125 N CB -0.090 38.422 38.487 0.042 0.000 0.994 125 N HN 0.076 nan 8.380 nan 0.000 0.426 126 M N 0.603 120.296 119.600 0.154 0.000 2.213 126 M HA 0.054 4.652 4.480 0.197 0.000 0.263 126 M C 1.909 178.282 176.300 0.121 0.000 1.062 126 M CA 0.655 56.109 55.300 0.257 0.000 1.105 126 M CB -1.197 31.577 32.600 0.289 0.000 1.385 126 M HN 0.105 nan 8.290 nan 0.000 0.417 127 A N -0.531 122.299 122.820 0.016 0.000 2.066 127 A HA -0.067 4.371 4.320 0.197 0.000 0.218 127 A C 2.286 179.791 177.584 -0.131 0.000 1.157 127 A CA 1.670 53.676 52.037 -0.052 0.000 0.670 127 A CB -0.835 18.129 19.000 -0.060 0.000 0.804 127 A HN 0.445 nan 8.150 nan 0.000 0.453 128 T N -0.245 114.181 114.554 -0.213 0.000 2.737 128 T HA -0.091 4.377 4.350 0.197 0.000 0.265 128 T C 1.431 175.880 174.700 -0.418 0.000 1.038 128 T CA 1.586 63.479 62.100 -0.346 0.000 1.144 128 T CB -0.429 68.160 68.868 -0.466 0.000 0.866 128 T HN 0.438 nan 8.240 nan 0.000 0.434 129 F N 1.603 121.426 119.950 -0.211 0.000 2.216 129 F HA 0.111 4.756 4.527 0.197 0.000 0.300 129 F C 2.636 178.320 175.800 -0.194 0.000 1.085 129 F CA 0.525 58.301 58.000 -0.374 0.000 1.326 129 F CB -1.270 37.510 39.000 -0.368 0.000 1.027 129 F HN 0.216 nan 8.300 nan 0.000 0.497 130 G N -0.181 108.613 108.800 -0.009 0.000 2.440 130 G HA2 -0.261 3.817 3.960 0.197 0.000 0.218 130 G HA3 -0.261 3.817 3.960 0.197 0.000 0.218 130 G C 1.706 176.461 174.900 -0.241 0.000 1.154 130 G CA 0.951 45.928 45.100 -0.205 0.000 0.767 130 G HN 0.256 nan 8.290 nan 0.000 0.552 131 M N -0.077 119.413 119.600 -0.184 0.000 2.080 131 M HA -0.032 4.566 4.480 0.197 0.000 0.260 131 M C 2.718 178.946 176.300 -0.120 0.000 1.068 131 M CA 1.327 56.525 55.300 -0.171 0.000 1.109 131 M CB -0.311 32.196 32.600 -0.155 0.000 1.342 131 M HN 0.111 nan 8.290 nan 0.000 0.405 132 M N 0.057 119.616 119.600 -0.069 0.000 2.117 132 M HA -0.198 4.401 4.480 0.197 0.000 0.262 132 M C 1.538 177.885 176.300 0.078 0.000 1.065 132 M CA 1.658 56.986 55.300 0.047 0.000 1.114 132 M CB -1.306 31.358 32.600 0.106 0.000 1.361 132 M HN 0.215 nan 8.290 nan 0.000 0.408 133 D N 0.284 120.715 120.400 0.053 0.000 2.117 133 D HA -0.136 4.622 4.640 0.197 0.000 0.197 133 D C 1.990 178.015 176.300 -0.459 0.000 0.987 133 D CA 1.053 55.005 54.000 -0.079 0.000 0.829 133 D CB -0.181 40.663 40.800 0.074 0.000 0.961 133 D HN 0.332 nan 8.370 nan 0.000 0.460 134 E N 0.394 120.390 120.200 -0.341 0.000 2.208 134 E HA -0.099 4.369 4.350 0.197 0.000 0.193 134 E C 2.227 178.766 176.600 -0.101 0.000 0.988 134 E CA 0.032 56.258 56.400 -0.289 0.000 0.828 134 E CB -0.278 29.289 29.700 -0.221 0.000 0.763 134 E HN 0.224 nan 8.360 nan 0.000 0.478 135 L N 1.662 122.855 121.223 -0.051 0.000 2.017 135 L HA -0.160 4.298 4.340 0.197 0.000 0.208 135 L C 2.544 179.496 176.870 0.137 0.000 1.073 135 L CA 1.796 56.694 54.840 0.095 0.000 0.745 135 L CB -0.407 41.709 42.059 0.095 0.000 0.894 135 L HN -0.036 nan 8.230 nan 0.000 0.432 136 R N -1.261 119.291 120.500 0.086 0.000 2.094 136 R HA -0.234 4.224 4.340 0.197 0.000 0.239 136 R C 2.324 178.780 176.300 0.259 0.000 1.137 136 R CA 2.312 58.505 56.100 0.156 0.000 0.943 136 R CB -0.593 29.792 30.300 0.142 0.000 0.850 136 R HN 0.636 nan 8.270 nan 0.000 0.433 137 H N -1.933 117.217 119.070 0.134 0.000 2.387 137 H HA -0.059 4.616 4.556 0.199 0.000 0.299 137 H C 2.017 177.446 175.328 0.168 0.000 1.090 137 H CA 0.552 56.683 56.048 0.137 0.000 1.332 137 H CB -0.077 29.759 29.762 0.123 0.000 1.386 137 H HN 0.486 nan 8.280 nan 0.000 0.516 138 G N 0.435 109.412 108.800 0.295 0.000 2.402 138 G HA2 -0.211 3.867 3.960 0.197 0.000 0.216 138 G HA3 -0.211 3.867 3.960 0.197 0.000 0.216 138 G C 1.485 176.529 174.900 0.239 0.000 1.162 138 G CA 0.331 45.584 45.100 0.254 0.000 0.777 138 G HN 0.398 nan 8.290 nan 0.000 0.539 139 Q N -0.299 119.645 119.800 0.240 0.000 2.123 139 Q HA 0.128 4.586 4.340 0.197 0.000 0.199 139 Q C 2.654 178.842 176.000 0.314 0.000 0.966 139 Q CA 0.540 56.483 55.803 0.234 0.000 0.845 139 Q CB -0.188 28.668 28.738 0.196 0.000 0.907 139 Q HN 0.408 nan 8.270 nan 0.000 0.439 140 L N 0.519 121.916 121.223 0.290 0.000 2.046 140 L HA -0.222 4.236 4.340 0.197 0.000 0.208 140 L C 2.109 179.173 176.870 0.324 0.000 1.077 140 L CA 1.324 56.329 54.840 0.274 0.000 0.747 140 L CB -0.190 41.887 42.059 0.030 0.000 0.896 140 L HN 0.251 nan 8.230 nan 0.000 0.432 141 Q N -0.679 119.308 119.800 0.311 0.000 2.444 141 Q HA 0.016 4.474 4.340 0.197 0.000 0.206 141 Q C 2.004 178.189 176.000 0.309 0.000 0.948 141 Q CA 0.339 56.389 55.803 0.412 0.000 0.946 141 Q CB 0.346 29.380 28.738 0.493 0.000 1.027 141 Q HN 0.545 nan 8.270 nan 0.000 0.513 142 L N -1.377 120.015 121.223 0.282 0.000 2.221 142 L HA 0.007 4.465 4.340 0.197 0.000 0.202 142 L C 1.880 178.896 176.870 0.243 0.000 1.074 142 L CA 0.428 55.408 54.840 0.233 0.000 0.795 142 L CB -0.197 41.989 42.059 0.211 0.000 0.960 142 L HN 0.196 nan 8.230 nan 0.000 0.458 143 F N 0.269 120.343 119.950 0.206 0.000 2.146 143 F HA -0.214 4.427 4.527 0.190 0.000 0.298 143 F C 2.163 178.078 175.800 0.192 0.000 1.096 143 F CA 1.473 59.593 58.000 0.200 0.000 1.275 143 F CB -0.112 39.090 39.000 0.338 0.000 1.008 143 F HN -0.117 nan 8.300 nan 0.000 0.480 144 F N 1.200 121.226 119.950 0.126 0.000 2.102 144 F HA -0.072 4.566 4.527 0.184 0.000 0.298 144 F C -0.319 175.301 175.800 -0.300 0.000 1.105 144 F CA 1.108 59.095 58.000 -0.021 0.000 1.239 144 F CB -2.303 36.798 39.000 0.168 0.000 0.991 144 F HN -0.006 nan 8.300 nan 0.000 0.474 145 P HA -0.152 nan 4.420 nan 0.000 0.231 145 P C 1.538 178.689 177.300 -0.249 0.000 1.168 145 P CA 1.411 64.310 63.100 -0.336 0.000 0.779 145 P CB -0.412 31.086 31.700 -0.337 0.000 0.844 146 H N 2.261 121.153 119.070 -0.296 0.000 2.422 146 H HA -0.140 4.533 4.556 0.195 0.000 0.298 146 H C 1.612 176.706 175.328 -0.389 0.000 1.098 146 H CA 1.852 57.732 56.048 -0.280 0.000 1.315 146 H CB 0.102 29.679 29.762 -0.308 0.000 1.382 146 H HN 0.278 nan 8.280 nan 0.000 0.523 147 E N -0.481 119.378 120.200 -0.569 0.000 2.338 147 E HA -0.174 4.294 4.350 0.197 0.000 0.197 147 E C 0.897 177.075 176.600 -0.703 0.000 1.007 147 E CA 0.858 56.856 56.400 -0.670 0.000 0.849 147 E CB -0.325 28.921 29.700 -0.757 0.000 0.774 147 E HN 0.466 nan 8.360 nan 0.000 0.506 148 Y N 0.064 120.071 120.300 -0.488 0.000 2.466 148 Y HA 0.169 4.829 4.550 0.185 0.000 0.272 148 Y C 1.981 177.685 175.900 -0.327 0.000 1.169 148 Y CA -1.156 56.591 58.100 -0.588 0.000 1.285 148 Y CB -0.301 37.435 38.460 -1.207 0.000 1.078 148 Y HN 0.199 nan 8.280 nan 0.000 0.523 149 C N 0.960 120.166 119.300 -0.157 0.000 2.401 149 C HA -0.258 4.320 4.460 0.197 0.000 0.276 149 C C 2.616 177.578 174.990 -0.047 0.000 1.233 149 C CA 1.945 60.933 59.018 -0.049 0.000 1.753 149 C CB -0.967 26.644 27.740 -0.214 0.000 2.029 149 C HN 0.634 nan 8.230 nan 0.000 0.478 150 K N 0.413 120.730 120.400 -0.137 0.000 2.439 150 K HA -0.061 4.377 4.320 0.197 0.000 0.197 150 K C 1.667 178.223 176.600 -0.073 0.000 1.041 150 K CA 1.052 57.279 56.287 -0.101 0.000 0.970 150 K CB -0.131 32.289 32.500 -0.133 0.000 0.773 150 K HN 0.396 nan 8.250 nan 0.000 0.479 151 K N 0.318 120.657 120.400 -0.101 0.000 2.211 151 K HA 0.041 4.479 4.320 0.197 0.000 0.201 151 K C -0.063 176.569 176.600 0.054 0.000 1.052 151 K CA 0.528 56.716 56.287 -0.164 0.000 0.973 151 K CB 0.243 32.321 32.500 -0.704 0.000 0.766 151 K HN 0.207 nan 8.250 nan 0.000 0.466 152 D N -0.366 120.145 120.400 0.185 0.000 2.804 152 D HA 0.130 4.888 4.640 0.197 0.000 0.209 152 D C 0.179 176.661 176.300 0.304 0.000 1.314 152 D CA -0.145 54.028 54.000 0.289 0.000 0.894 152 D CB 1.105 42.177 40.800 0.454 0.000 1.615 152 D HN -0.199 nan 8.370 nan 0.000 0.571 153 R N 1.516 122.158 120.500 0.237 0.000 2.193 153 R HA -0.111 4.347 4.340 0.197 0.000 0.229 153 R C 1.704 178.226 176.300 0.371 0.000 1.110 153 R CA 1.152 57.412 56.100 0.266 0.000 0.988 153 R CB 0.200 30.642 30.300 0.237 0.000 0.871 153 R HN 0.520 nan 8.270 nan 0.000 0.458 154 Q N -0.513 119.470 119.800 0.304 0.000 2.226 154 Q HA -0.140 4.319 4.340 0.197 0.000 0.204 154 Q C 1.284 177.467 176.000 0.304 0.000 0.975 154 Q CA 1.177 57.154 55.803 0.289 0.000 0.866 154 Q CB -0.035 28.762 28.738 0.099 0.000 0.915 154 Q HN 0.311 nan 8.270 nan 0.000 0.440 155 F N 0.545 120.705 119.950 0.350 0.000 2.502 155 F HA -0.113 4.534 4.527 0.199 0.000 0.298 155 F C 1.727 177.690 175.800 0.272 0.000 1.111 155 F CA 0.857 59.044 58.000 0.312 0.000 1.445 155 F CB -0.101 39.049 39.000 0.250 0.000 1.081 155 F HN 0.070 nan 8.300 nan 0.000 0.558 156 D N -0.922 119.723 120.400 0.409 0.000 2.221 156 D HA -0.235 4.523 4.640 0.197 0.000 0.204 156 D C 1.626 178.043 176.300 0.195 0.000 0.982 156 D CA 1.189 55.353 54.000 0.273 0.000 0.857 156 D CB -0.208 40.703 40.800 0.185 0.000 0.934 156 D HN 0.281 nan 8.370 nan 0.000 0.475 157 W N 0.558 121.872 121.300 0.023 0.000 2.800 157 W HA 0.268 5.045 4.660 0.195 0.000 0.249 157 W C 2.305 178.678 176.519 -0.243 0.000 1.294 157 W CA 0.559 57.734 57.345 -0.283 0.000 1.402 157 W CB -0.488 28.535 29.460 -0.729 0.000 1.126 157 W HN -0.018 nan 8.180 nan 0.000 0.652 158 A N -0.488 122.465 122.820 0.222 0.000 1.940 158 A HA -0.238 4.201 4.320 0.197 0.000 0.219 158 A C 1.697 179.390 177.584 0.181 0.000 1.176 158 A CA 1.816 54.004 52.037 0.252 0.000 0.631 158 A CB -1.105 18.098 19.000 0.339 0.000 0.814 158 A HN 0.525 nan 8.150 nan 0.000 0.446 159 W N -0.436 120.877 121.300 0.022 0.000 2.574 159 W HA 0.122 4.898 4.660 0.195 0.000 0.282 159 W C 2.240 178.741 176.519 -0.031 0.000 1.197 159 W CA 0.989 58.332 57.345 -0.004 0.000 1.376 159 W CB -0.043 29.410 29.460 -0.012 0.000 1.091 159 W HN 0.169 nan 8.180 nan 0.000 0.569 160 R N 0.514 120.762 120.500 -0.421 0.000 2.153 160 R HA -0.024 4.434 4.340 0.197 0.000 0.218 160 R C 2.209 178.037 176.300 -0.787 0.000 1.072 160 R CA 1.162 56.709 56.100 -0.922 0.000 0.990 160 R CB -0.450 29.268 30.300 -0.970 0.000 0.889 160 R HN 0.213 nan 8.270 nan 0.000 0.452 161 A N 0.317 122.813 122.820 -0.541 0.000 1.892 161 A HA -0.218 4.221 4.320 0.197 0.000 0.218 161 A C 1.621 179.052 177.584 -0.255 0.000 1.188 161 A CA 1.359 53.174 52.037 -0.370 0.000 0.631 161 A CB -0.814 17.858 19.000 -0.547 0.000 0.822 161 A HN 0.436 nan 8.150 nan 0.000 0.447 162 Y N -0.519 119.531 120.300 -0.416 0.000 2.571 162 Y HA -0.072 4.596 4.550 0.196 0.000 0.294 162 Y C 2.057 177.661 175.900 -0.494 0.000 1.141 162 Y CA 1.023 58.900 58.100 -0.371 0.000 1.308 162 Y CB -0.166 38.073 38.460 -0.368 0.000 1.002 162 Y HN 0.489 nan 8.280 nan 0.000 0.551 163 H N -1.429 117.438 119.070 -0.339 0.000 2.539 163 H HA 0.207 4.881 4.556 0.196 0.000 0.269 163 H C 0.974 176.110 175.328 -0.319 0.000 0.980 163 H CA 0.593 56.424 56.048 -0.363 0.000 1.152 163 H CB 0.275 29.683 29.762 -0.590 0.000 1.407 163 H HN 0.237 nan 8.280 nan 0.000 0.564 164 S N 0.045 115.611 115.700 -0.222 0.000 2.747 164 S HA 0.240 4.828 4.470 0.197 0.000 0.300 164 S C 0.648 175.177 174.600 -0.117 0.000 1.121 164 S CA -0.872 57.211 58.200 -0.195 0.000 0.995 164 S CB 1.781 64.873 63.200 -0.182 0.000 1.113 164 S HN 0.070 nan 8.310 nan 0.000 0.547 165 N N 0.942 119.562 118.700 -0.133 0.000 2.321 165 N HA 0.186 5.044 4.740 0.197 0.000 0.242 165 N C -0.338 175.216 175.510 0.073 0.000 1.141 165 N CA -0.163 52.843 53.050 -0.074 0.000 0.864 165 N CB 0.202 38.481 38.487 -0.346 0.000 1.100 165 N HN 0.693 nan 8.380 nan 0.000 0.510 166 E N 1.054 121.315 120.200 0.102 0.000 2.415 166 E HA -0.093 4.375 4.350 0.197 0.000 0.262 166 E C 1.070 177.766 176.600 0.160 0.000 1.038 166 E CA -0.319 56.179 56.400 0.163 0.000 0.921 166 E CB 0.627 30.419 29.700 0.154 0.000 0.950 166 E HN 0.368 nan 8.360 nan 0.000 0.438 167 W N 4.110 125.495 121.300 0.142 0.000 2.402 167 W HA -0.077 4.702 4.660 0.198 0.000 0.286 167 W C 1.094 177.656 176.519 0.072 0.000 1.221 167 W CA 0.954 58.349 57.345 0.084 0.000 1.257 167 W CB -0.749 28.719 29.460 0.013 0.000 1.120 167 W HN 0.492 nan 8.180 nan 0.000 0.551 168 A N 1.640 123.932 122.820 -0.879 0.000 1.968 168 A HA 0.171 4.609 4.320 0.197 0.000 0.217 168 A C 2.333 179.815 177.584 -0.170 0.000 1.169 168 A CA 2.141 53.719 52.037 -0.765 0.000 0.638 168 A CB -0.985 17.430 19.000 -0.976 0.000 0.812 168 A HN 0.320 nan 8.150 nan 0.000 0.446 169 A N 0.240 123.078 122.820 0.030 0.000 1.898 169 A HA -0.063 4.375 4.320 0.197 0.000 0.216 169 A C 2.065 179.579 177.584 -0.117 0.000 1.181 169 A CA 1.450 53.461 52.037 -0.044 0.000 0.620 169 A CB -0.568 18.421 19.000 -0.018 0.000 0.819 169 A HN 0.487 nan 8.150 nan 0.000 0.442 170 I N -0.231 120.347 120.570 0.014 0.000 2.226 170 I HA -0.278 4.010 4.170 0.197 0.000 0.245 170 I C 2.973 179.145 176.117 0.093 0.000 1.100 170 I CA 1.000 62.355 61.300 0.092 0.000 1.374 170 I CB -0.380 37.742 38.000 0.203 0.000 1.057 170 I HN 0.359 nan 8.210 nan 0.000 0.413 171 A N 0.861 123.718 122.820 0.061 0.000 1.908 171 A HA -0.203 4.235 4.320 0.197 0.000 0.218 171 A C 2.545 180.123 177.584 -0.010 0.000 1.181 171 A CA 2.043 54.095 52.037 0.026 0.000 0.627 171 A CB -0.821 18.173 19.000 -0.012 0.000 0.818 171 A HN 0.445 nan 8.150 nan 0.000 0.445 172 A N -0.377 122.395 122.820 -0.079 0.000 1.873 172 A HA -0.131 4.307 4.320 0.197 0.000 0.215 172 A C 2.122 179.747 177.584 0.069 0.000 1.186 172 A CA 1.726 53.724 52.037 -0.065 0.000 0.616 172 A CB -0.415 18.539 19.000 -0.077 0.000 0.823 172 A HN 0.525 nan 8.150 nan 0.000 0.442 173 K N -1.316 119.065 120.400 -0.033 0.000 2.097 173 K HA -0.158 4.280 4.320 0.197 0.000 0.206 173 K C 2.109 178.798 176.600 0.147 0.000 1.049 173 K CA 1.227 57.559 56.287 0.075 0.000 0.933 173 K CB -0.307 32.183 32.500 -0.016 0.000 0.717 173 K HN 0.657 nan 8.250 nan 0.000 0.442 174 H N -0.020 119.077 119.070 0.045 0.000 2.389 174 H HA -0.130 4.544 4.556 0.196 0.000 0.299 174 H C 1.926 177.288 175.328 0.056 0.000 1.081 174 H CA 1.489 57.556 56.048 0.032 0.000 1.345 174 H CB -0.027 29.735 29.762 0.001 0.000 1.393 174 H HN 0.150 nan 8.280 nan 0.000 0.520 175 F N 0.629 120.619 119.950 0.066 0.000 2.060 175 F HA -0.173 4.473 4.527 0.197 0.000 0.295 175 F C 1.920 177.676 175.800 -0.073 0.000 1.120 175 F CA 1.382 59.338 58.000 -0.073 0.000 1.205 175 F CB -0.856 37.950 39.000 -0.324 0.000 0.986 175 F HN -0.013 nan 8.300 nan 0.000 0.470 176 F N 0.881 120.803 119.950 -0.046 0.000 2.407 176 F HA -0.076 4.569 4.527 0.196 0.000 0.299 176 F C 2.111 177.820 175.800 -0.151 0.000 1.097 176 F CA 1.082 58.986 58.000 -0.161 0.000 1.422 176 F CB -0.867 38.195 39.000 0.104 0.000 1.067 176 F HN 0.018 nan 8.300 nan 0.000 0.539 177 D N -0.445 119.988 120.400 0.056 0.000 2.234 177 D HA -0.128 4.631 4.640 0.197 0.000 0.205 177 D C 1.902 178.135 176.300 -0.112 0.000 0.962 177 D CA 0.964 54.952 54.000 -0.019 0.000 0.855 177 D CB -0.285 40.504 40.800 -0.019 0.000 0.951 177 D HN 0.191 nan 8.370 nan 0.000 0.500 178 D N -0.135 120.161 120.400 -0.173 0.000 2.103 178 D HA -0.077 4.681 4.640 0.197 0.000 0.199 178 D C 1.726 177.934 176.300 -0.154 0.000 0.978 178 D CA 0.590 54.493 54.000 -0.161 0.000 0.829 178 D CB 0.127 40.886 40.800 -0.069 0.000 0.981 178 D HN 0.013 nan 8.370 nan 0.000 0.464 179 I N -0.101 120.306 120.570 -0.272 0.000 3.035 179 I HA 0.091 4.379 4.170 0.197 0.000 0.271 179 I C 1.953 178.014 176.117 -0.093 0.000 1.190 179 I CA 0.524 61.696 61.300 -0.214 0.000 1.472 179 I CB 0.122 37.842 38.000 -0.467 0.000 1.116 179 I HN 0.104 nan 8.210 nan 0.000 0.443 180 I N -1.135 119.389 120.570 -0.078 0.000 3.366 180 I HA -0.032 4.256 4.170 0.197 0.000 0.267 180 I C 1.966 178.067 176.117 -0.025 0.000 1.149 180 I CA 1.062 62.356 61.300 -0.010 0.000 1.436 180 I CB -0.274 37.751 38.000 0.041 0.000 1.379 180 I HN 0.128 nan 8.210 nan 0.000 0.460 181 T N -2.254 112.282 114.554 -0.029 0.000 3.022 181 T HA 0.165 4.633 4.350 0.197 0.000 0.250 181 T C 1.497 176.167 174.700 -0.050 0.000 1.060 181 T CA 0.565 62.644 62.100 -0.035 0.000 1.013 181 T CB 0.203 69.058 68.868 -0.022 0.000 0.982 181 T HN 0.303 nan 8.240 nan 0.000 0.508 182 G N 0.701 109.460 108.800 -0.068 0.000 3.337 182 G HA2 0.441 4.519 3.960 0.197 0.000 0.246 182 G HA3 0.441 4.519 3.960 0.197 0.000 0.246 182 G C 0.311 175.147 174.900 -0.107 0.000 1.131 182 G CA -0.680 44.364 45.100 -0.094 0.000 0.773 182 G HN 0.376 nan 8.290 nan 0.000 0.544 183 R N 0.024 120.472 120.500 -0.087 0.000 2.836 183 R HA 0.367 4.825 4.340 0.197 0.000 0.269 183 R C -1.093 175.156 176.300 -0.085 0.000 1.010 183 R CA -0.873 55.173 56.100 -0.089 0.000 0.930 183 R CB 1.275 31.536 30.300 -0.065 0.000 1.218 183 R HN 0.260 nan 8.270 nan 0.000 0.473 184 D N 0.259 120.600 120.400 -0.099 0.000 2.354 184 D HA 0.096 4.854 4.640 0.197 0.000 0.238 184 D C 0.933 177.200 176.300 -0.055 0.000 1.250 184 D CA -0.100 53.832 54.000 -0.114 0.000 0.911 184 D CB 0.565 41.280 40.800 -0.142 0.000 1.163 184 D HN 0.504 nan 8.370 nan 0.000 0.456 185 A N 0.756 123.552 122.820 -0.041 0.000 1.883 185 A HA -0.167 4.271 4.320 0.197 0.000 0.217 185 A C 2.159 179.746 177.584 0.006 0.000 1.186 185 A CA 1.203 53.244 52.037 0.006 0.000 0.624 185 A CB -0.747 18.279 19.000 0.042 0.000 0.822 185 A HN 0.634 nan 8.150 nan 0.000 0.444 186 I N 0.174 120.739 120.570 -0.008 0.000 2.439 186 I HA -0.109 4.179 4.170 0.197 0.000 0.251 186 I C 2.477 178.655 176.117 0.103 0.000 1.139 186 I CA 1.368 62.704 61.300 0.060 0.000 1.438 186 I CB -1.473 36.581 38.000 0.089 0.000 1.085 186 I HN 0.212 nan 8.210 nan 0.000 0.427 187 S N 0.835 116.573 115.700 0.063 0.000 2.356 187 S HA -0.119 4.469 4.470 0.197 0.000 0.223 187 S C 2.280 176.935 174.600 0.093 0.000 1.032 187 S CA 1.152 59.400 58.200 0.079 0.000 1.005 187 S CB -0.320 62.900 63.200 0.033 0.000 0.867 187 S HN 0.251 nan 8.310 nan 0.000 0.449 188 V N 2.192 122.142 119.914 0.061 0.000 2.332 188 V HA -0.239 3.999 4.120 0.197 0.000 0.248 188 V C 2.661 178.811 176.094 0.093 0.000 1.055 188 V CA 1.728 64.068 62.300 0.066 0.000 1.038 188 V CB -1.298 30.546 31.823 0.035 0.000 0.651 188 V HN 0.552 nan 8.190 nan 0.000 0.450 189 A N 0.440 123.320 122.820 0.099 0.000 1.978 189 A HA -0.188 4.250 4.320 0.197 0.000 0.220 189 A C 2.130 179.790 177.584 0.127 0.000 1.170 189 A CA 2.283 54.391 52.037 0.119 0.000 0.636 189 A CB -0.543 18.555 19.000 0.164 0.000 0.810 189 A HN 0.769 nan 8.150 nan 0.000 0.448 190 I N -5.822 114.868 120.570 0.200 0.000 3.708 190 I HA 0.177 4.465 4.170 0.197 0.000 0.302 190 I C 2.078 178.407 176.117 0.353 0.000 1.255 190 I CA 0.603 62.098 61.300 0.325 0.000 1.362 190 I CB -0.058 38.191 38.000 0.415 0.000 1.100 190 I HN 0.119 nan 8.210 nan 0.000 0.434 191 M N 0.727 120.485 119.600 0.262 0.000 2.357 191 M HA 0.084 4.682 4.480 0.197 0.000 0.266 191 M C 2.114 178.590 176.300 0.293 0.000 1.095 191 M CA 1.193 56.666 55.300 0.290 0.000 1.156 191 M CB -0.033 32.695 32.600 0.213 0.000 1.365 191 M HN 0.339 nan 8.290 nan 0.000 0.447 192 L N 0.480 121.836 121.223 0.222 0.000 2.095 192 L HA -0.046 4.412 4.340 0.197 0.000 0.204 192 L C 2.544 179.573 176.870 0.265 0.000 1.080 192 L CA 2.120 57.120 54.840 0.267 0.000 0.759 192 L CB -0.964 41.213 42.059 0.197 0.000 0.914 192 L HN 0.378 nan 8.230 nan 0.000 0.439 193 T N -2.942 111.670 114.554 0.096 0.000 2.867 193 T HA -0.122 4.346 4.350 0.197 0.000 0.268 193 T C 1.024 175.688 174.700 -0.060 0.000 1.057 193 T CA 1.099 63.153 62.100 -0.078 0.000 1.136 193 T CB -0.672 67.968 68.868 -0.380 0.000 0.874 193 T HN 0.199 nan 8.240 nan 0.000 0.466 194 F N 1.965 122.130 119.950 0.358 0.000 2.925 194 F HA 0.526 5.171 4.527 0.197 0.000 0.302 194 F C 1.631 177.774 175.800 0.572 0.000 1.189 194 F CA -0.971 57.328 58.000 0.499 0.000 1.346 194 F CB 0.079 39.305 39.000 0.376 0.000 0.954 194 F HN 0.421 nan 8.300 nan 0.000 0.506 195 S N -1.732 114.295 115.700 0.546 0.000 3.984 195 S HA 0.076 4.664 4.470 0.197 0.000 0.221 195 S C 1.357 176.185 174.600 0.379 0.000 1.149 195 S CA -0.026 58.480 58.200 0.510 0.000 0.950 195 S CB -0.583 62.998 63.200 0.635 0.000 1.216 195 S HN 0.108 nan 8.310 nan 0.000 0.547 196 F N 2.741 122.895 119.950 0.340 0.000 2.123 196 F HA 0.406 5.050 4.527 0.195 0.000 0.289 196 F C 2.368 178.213 175.800 0.075 0.000 1.099 196 F CA 1.677 59.832 58.000 0.259 0.000 1.234 196 F CB -0.310 38.987 39.000 0.494 0.000 1.034 196 F HN 0.223 nan 8.300 nan 0.000 0.479 197 E N -0.596 119.642 120.200 0.063 0.000 2.072 197 E HA -0.164 4.305 4.350 0.197 0.000 0.191 197 E C 1.828 178.299 176.600 -0.215 0.000 0.985 197 E CA 1.837 58.160 56.400 -0.129 0.000 0.801 197 E CB -0.381 29.387 29.700 0.114 0.000 0.750 197 E HN 0.492 nan 8.360 nan 0.000 0.452 198 T N -2.657 111.858 114.554 -0.064 0.000 3.086 198 T HA 0.239 4.707 4.350 0.197 0.000 0.250 198 T C 1.073 175.683 174.700 -0.149 0.000 1.074 198 T CA 0.182 62.299 62.100 0.027 0.000 0.988 198 T CB 0.811 69.874 68.868 0.325 0.000 0.988 198 T HN 0.129 nan 8.240 nan 0.000 0.530 199 G N 0.775 109.234 108.800 -0.568 0.000 2.727 199 G HA2 0.383 4.461 3.960 0.197 0.000 0.212 199 G HA3 0.383 4.461 3.960 0.197 0.000 0.212 199 G C 0.483 174.881 174.900 -0.837 0.000 2.076 199 G CA -0.502 43.898 45.100 -1.166 0.000 0.744 199 G HN 0.247 nan 8.290 nan 0.000 0.775 200 F N 2.223 121.817 119.950 -0.592 0.000 2.365 200 F HA 0.124 4.768 4.527 0.196 0.000 0.300 200 F C 2.976 178.265 175.800 -0.850 0.000 1.090 200 F CA 0.887 58.500 58.000 -0.646 0.000 1.408 200 F CB -0.101 38.461 39.000 -0.729 0.000 1.060 200 F HN 0.229 nan 8.300 nan 0.000 0.534 201 A N 0.340 122.586 122.820 -0.957 0.000 1.978 201 A HA -0.224 4.214 4.320 0.197 0.000 0.220 201 A C 2.156 179.434 177.584 -0.510 0.000 1.170 201 A CA 1.913 53.386 52.037 -0.939 0.000 0.636 201 A CB -0.677 17.446 19.000 -1.462 0.000 0.810 201 A HN 0.345 nan 8.150 nan 0.000 0.448 202 N N -0.527 117.775 118.700 -0.662 0.000 2.309 202 N HA -0.092 4.766 4.740 0.197 0.000 0.182 202 N C 1.622 176.501 175.510 -1.051 0.000 1.018 202 N CA 1.253 53.739 53.050 -0.940 0.000 0.876 202 N CB -0.313 37.428 38.487 -1.243 0.000 0.972 202 N HN 0.403 nan 8.380 nan 0.000 0.434 203 M N 0.384 119.577 119.600 -0.680 0.000 2.099 203 M HA -0.115 4.483 4.480 0.197 0.000 0.262 203 M C 2.080 178.206 176.300 -0.290 0.000 1.067 203 M CA 1.398 56.432 55.300 -0.444 0.000 1.124 203 M CB -0.936 31.609 32.600 -0.092 0.000 1.353 203 M HN 0.060 nan 8.290 nan 0.000 0.410 204 Q N -0.499 119.218 119.800 -0.138 0.000 2.331 204 Q HA -0.002 4.456 4.340 0.197 0.000 0.203 204 Q C 1.230 177.057 176.000 -0.288 0.000 0.944 204 Q CA 1.367 57.136 55.803 -0.056 0.000 0.892 204 Q CB 0.076 28.928 28.738 0.190 0.000 0.983 204 Q HN 0.417 nan 8.270 nan 0.000 0.482 205 F N -1.854 117.945 119.950 -0.251 0.000 2.727 205 F HA 0.297 4.941 4.527 0.195 0.000 0.302 205 F C 1.225 176.819 175.800 -0.342 0.000 1.107 205 F CA 0.124 57.954 58.000 -0.282 0.000 1.277 205 F CB 0.662 39.506 39.000 -0.260 0.000 1.079 205 F HN -0.011 nan 8.300 nan 0.000 0.594 206 L N -1.931 119.114 121.223 -0.296 0.000 2.641 206 L HA 0.314 4.772 4.340 0.197 0.000 0.207 206 L C 2.514 179.217 176.870 -0.277 0.000 1.049 206 L CA 0.780 55.452 54.840 -0.279 0.000 0.866 206 L CB -0.885 40.944 42.059 -0.384 0.000 1.264 206 L HN 0.066 nan 8.230 nan 0.000 0.483 207 G N 0.773 109.235 108.800 -0.563 0.000 2.446 207 G HA2 -0.276 3.802 3.960 0.197 0.000 0.217 207 G HA3 -0.276 3.802 3.960 0.197 0.000 0.217 207 G C 1.465 176.026 174.900 -0.564 0.000 1.168 207 G CA 0.861 45.406 45.100 -0.926 0.000 0.771 207 G HN 0.140 nan 8.290 nan 0.000 0.551 208 L N 1.373 122.408 121.223 -0.314 0.000 2.141 208 L HA 0.233 4.691 4.340 0.197 0.000 0.209 208 L C 2.992 179.889 176.870 0.043 0.000 1.094 208 L CA 1.762 56.568 54.840 -0.058 0.000 0.763 208 L CB -0.701 41.338 42.059 -0.034 0.000 0.908 208 L HN 0.241 nan 8.230 nan 0.000 0.437 209 A N -0.519 122.259 122.820 -0.070 0.000 1.933 209 A HA -0.099 4.339 4.320 0.197 0.000 0.218 209 A C 2.479 180.094 177.584 0.051 0.000 1.175 209 A CA 1.637 53.659 52.037 -0.025 0.000 0.628 209 A CB -1.029 17.926 19.000 -0.075 0.000 0.814 209 A HN 0.537 nan 8.150 nan 0.000 0.444 210 A N 0.262 123.129 122.820 0.079 0.000 1.883 210 A HA -0.229 4.209 4.320 0.197 0.000 0.217 210 A C 1.778 179.435 177.584 0.122 0.000 1.186 210 A CA 2.074 54.208 52.037 0.161 0.000 0.624 210 A CB -0.669 18.534 19.000 0.338 0.000 0.822 210 A HN 0.454 nan 8.150 nan 0.000 0.444 211 D N -0.149 120.333 120.400 0.137 0.000 2.144 211 D HA 0.001 4.759 4.640 0.197 0.000 0.200 211 D C 2.227 178.412 176.300 -0.192 0.000 0.978 211 D CA 1.440 55.477 54.000 0.061 0.000 0.833 211 D CB -0.457 40.460 40.800 0.195 0.000 0.961 211 D HN 0.424 nan 8.370 nan 0.000 0.470 212 A N 0.981 123.741 122.820 -0.101 0.000 1.908 212 A HA -0.084 4.354 4.320 0.197 0.000 0.218 212 A C 2.300 179.649 177.584 -0.393 0.000 1.181 212 A CA 2.285 54.135 52.037 -0.312 0.000 0.627 212 A CB -0.767 18.436 19.000 0.340 0.000 0.818 212 A HN 0.239 nan 8.150 nan 0.000 0.445 213 A N -0.439 122.259 122.820 -0.203 0.000 1.902 213 A HA -0.135 4.303 4.320 0.197 0.000 0.217 213 A C 1.918 179.370 177.584 -0.220 0.000 1.181 213 A CA 1.615 53.520 52.037 -0.220 0.000 0.623 213 A CB -0.426 18.636 19.000 0.104 0.000 0.818 213 A HN 0.475 nan 8.150 nan 0.000 0.443 214 E N 0.059 120.168 120.200 -0.151 0.000 2.110 214 E HA -0.145 4.323 4.350 0.197 0.000 0.193 214 E C 2.061 178.513 176.600 -0.246 0.000 0.988 214 E CA 1.264 57.584 56.400 -0.134 0.000 0.804 214 E CB -0.510 29.136 29.700 -0.090 0.000 0.745 214 E HN 0.586 nan 8.360 nan 0.000 0.458 215 A N 0.078 122.634 122.820 -0.440 0.000 2.235 215 A HA 0.241 4.679 4.320 0.197 0.000 0.208 215 A C 1.652 178.927 177.584 -0.514 0.000 1.172 215 A CA 1.029 52.728 52.037 -0.563 0.000 0.786 215 A CB -0.332 18.029 19.000 -1.066 0.000 0.804 215 A HN 0.283 nan 8.150 nan 0.000 0.479 216 G N -0.441 108.038 108.800 -0.535 0.000 2.147 216 G HA2 -0.242 3.836 3.960 0.197 0.000 0.244 216 G HA3 -0.242 3.836 3.960 0.197 0.000 0.244 216 G C -0.053 174.477 174.900 -0.616 0.000 1.005 216 G CA 0.378 45.145 45.100 -0.555 0.000 0.713 216 G HN 0.549 nan 8.290 nan 0.000 0.515 217 D N -0.290 119.726 120.400 -0.639 0.000 2.557 217 D HA 0.467 5.225 4.640 0.197 0.000 0.236 217 D C 1.118 177.323 176.300 -0.158 0.000 1.154 217 D CA -0.889 52.977 54.000 -0.223 0.000 0.985 217 D CB -0.140 40.693 40.800 0.055 0.000 1.010 217 D HN 0.277 nan 8.370 nan 0.000 0.516 218 Y N 0.577 120.969 120.300 0.154 0.000 2.395 218 Y HA -0.065 4.525 4.550 0.067 0.000 0.293 218 Y C 2.477 178.502 175.900 0.208 0.000 1.123 218 Y CA 0.638 58.826 58.100 0.147 0.000 1.227 218 Y CB -0.237 38.283 38.460 0.101 0.000 1.012 218 Y HN 0.225 nan 8.280 nan 0.000 0.552 219 T N 0.392 115.171 114.554 0.376 0.000 2.684 219 T HA -0.232 4.237 4.350 0.197 0.000 0.267 219 T C 1.652 176.638 174.700 0.477 0.000 1.036 219 T CA 1.711 64.066 62.100 0.426 0.000 1.148 219 T CB -0.625 68.504 68.868 0.434 0.000 0.863 219 T HN 0.307 nan 8.240 nan 0.000 0.436 220 F N 1.899 122.032 119.950 0.304 0.000 2.128 220 F HA 0.135 4.771 4.527 0.181 0.000 0.295 220 F C 2.449 178.320 175.800 0.117 0.000 1.100 220 F CA 0.778 58.918 58.000 0.232 0.000 1.260 220 F CB -0.803 38.359 39.000 0.271 0.000 1.009 220 F HN 0.129 nan 8.300 nan 0.000 0.476 221 A N 0.171 123.073 122.820 0.137 0.000 1.908 221 A HA -0.286 4.152 4.320 0.197 0.000 0.218 221 A C 2.040 179.614 177.584 -0.016 0.000 1.181 221 A CA 2.107 54.142 52.037 -0.005 0.000 0.627 221 A CB -1.276 17.779 19.000 0.092 0.000 0.818 221 A HN 0.540 nan 8.150 nan 0.000 0.445 222 N N -0.539 118.216 118.700 0.092 0.000 2.166 222 N HA -0.129 4.729 4.740 0.197 0.000 0.186 222 N C 1.553 177.058 175.510 -0.008 0.000 1.019 222 N CA 1.452 54.549 53.050 0.077 0.000 0.856 222 N CB -0.314 38.264 38.487 0.151 0.000 0.993 222 N HN 0.361 nan 8.380 nan 0.000 0.426 223 L N 1.203 122.393 121.223 -0.055 0.000 1.976 223 L HA -0.048 4.410 4.340 0.197 0.000 0.209 223 L C 2.023 178.758 176.870 -0.224 0.000 1.071 223 L CA 1.662 56.375 54.840 -0.211 0.000 0.746 223 L CB -0.819 41.023 42.059 -0.362 0.000 0.890 223 L HN 0.449 nan 8.230 nan 0.000 0.432 224 I N -2.363 118.012 120.570 -0.326 0.000 2.439 224 I HA -0.117 4.171 4.170 0.197 0.000 0.251 224 I C 2.322 178.400 176.117 -0.064 0.000 1.139 224 I CA 1.364 62.538 61.300 -0.210 0.000 1.438 224 I CB -0.915 36.739 38.000 -0.576 0.000 1.085 224 I HN 0.419 nan 8.210 nan 0.000 0.427 225 S N 0.429 116.067 115.700 -0.104 0.000 2.406 225 S HA -0.136 4.452 4.470 0.197 0.000 0.228 225 S C 2.143 176.709 174.600 -0.057 0.000 1.020 225 S CA 1.087 59.253 58.200 -0.057 0.000 0.965 225 S CB -0.505 62.681 63.200 -0.023 0.000 0.798 225 S HN 0.574 nan 8.310 nan 0.000 0.488 226 S N 1.560 117.223 115.700 -0.061 0.000 2.368 226 S HA 0.037 4.625 4.470 0.197 0.000 0.225 226 S C 1.776 176.327 174.600 -0.081 0.000 1.030 226 S CA 1.071 59.239 58.200 -0.053 0.000 0.999 226 S CB -0.662 62.510 63.200 -0.046 0.000 0.844 226 S HN 0.606 nan 8.310 nan 0.000 0.459 227 I N 1.064 121.546 120.570 -0.146 0.000 2.208 227 I HA -0.180 4.108 4.170 0.197 0.000 0.245 227 I C 2.759 178.675 176.117 -0.334 0.000 1.097 227 I CA 1.493 62.598 61.300 -0.325 0.000 1.363 227 I CB -0.351 37.385 38.000 -0.441 0.000 1.051 227 I HN 0.359 nan 8.210 nan 0.000 0.413 228 Q N 0.596 120.234 119.800 -0.270 0.000 2.291 228 Q HA -0.172 4.286 4.340 0.197 0.000 0.205 228 Q C 2.151 178.045 176.000 -0.176 0.000 0.970 228 Q CA 2.071 57.707 55.803 -0.279 0.000 0.876 228 Q CB -0.453 28.149 28.738 -0.228 0.000 0.935 228 Q HN 0.644 nan 8.270 nan 0.000 0.455 229 T N -2.307 112.185 114.554 -0.104 0.000 2.833 229 T HA -0.148 4.320 4.350 0.197 0.000 0.269 229 T C 1.188 175.829 174.700 -0.098 0.000 1.054 229 T CA 1.457 63.522 62.100 -0.059 0.000 1.135 229 T CB -0.231 68.627 68.868 -0.017 0.000 0.869 229 T HN 0.199 nan 8.240 nan 0.000 0.466 230 D N 1.058 121.413 120.400 -0.075 0.000 2.137 230 D HA -0.013 4.745 4.640 0.197 0.000 0.202 230 D C 2.133 178.209 176.300 -0.373 0.000 0.970 230 D CA 1.206 55.162 54.000 -0.074 0.000 0.837 230 D CB -0.423 40.500 40.800 0.205 0.000 0.981 230 D HN 0.535 nan 8.370 nan 0.000 0.475 231 E N 0.919 120.867 120.200 -0.420 0.000 2.097 231 E HA -0.146 4.322 4.350 0.197 0.000 0.196 231 E C 1.922 178.225 176.600 -0.495 0.000 1.000 231 E CA 1.332 57.317 56.400 -0.692 0.000 0.804 231 E CB -0.052 29.413 29.700 -0.391 0.000 0.740 231 E HN -0.052 nan 8.360 nan 0.000 0.454 232 S N -0.434 115.094 115.700 -0.288 0.000 2.447 232 S HA -0.131 4.457 4.470 0.197 0.000 0.233 232 S C 1.759 176.239 174.600 -0.200 0.000 1.006 232 S CA 1.134 59.257 58.200 -0.128 0.000 0.957 232 S CB -0.213 62.987 63.200 0.001 0.000 0.773 232 S HN 0.293 nan 8.310 nan 0.000 0.507 233 R N 1.224 121.414 120.500 -0.517 0.000 2.052 233 R HA -0.023 4.435 4.340 0.197 0.000 0.224 233 R C 2.377 178.482 176.300 -0.326 0.000 1.149 233 R CA 1.353 56.897 56.100 -0.927 0.000 0.962 233 R CB -0.539 29.121 30.300 -1.067 0.000 0.856 233 R HN 0.687 nan 8.270 nan 0.000 0.433 234 H N -1.212 117.773 119.070 -0.141 0.000 2.524 234 H HA 0.155 4.829 4.556 0.197 0.000 0.282 234 H C 1.510 176.840 175.328 0.002 0.000 1.016 234 H CA 0.689 56.723 56.048 -0.024 0.000 1.270 234 H CB 0.059 29.832 29.762 0.018 0.000 1.394 234 H HN 0.351 nan 8.280 nan 0.000 0.568 235 A N 1.524 124.374 122.820 0.051 0.000 2.067 235 A HA -0.109 4.329 4.320 0.197 0.000 0.219 235 A C 2.080 179.681 177.584 0.027 0.000 1.158 235 A CA 0.710 52.781 52.037 0.057 0.000 0.661 235 A CB -0.193 18.799 19.000 -0.015 0.000 0.801 235 A HN 0.311 nan 8.150 nan 0.000 0.452 236 Q N -0.094 119.749 119.800 0.070 0.000 2.515 236 Q HA -0.056 4.402 4.340 0.197 0.000 0.214 236 Q C 1.332 177.407 176.000 0.124 0.000 0.971 236 Q CA 0.557 56.427 55.803 0.112 0.000 0.952 236 Q CB -0.196 28.654 28.738 0.187 0.000 0.999 236 Q HN 0.802 nan 8.270 nan 0.000 0.524 237 Q N -0.960 118.928 119.800 0.148 0.000 2.369 237 Q HA -0.049 4.409 4.340 0.197 0.000 0.206 237 Q C 1.860 177.981 176.000 0.202 0.000 0.963 237 Q CA 0.965 56.915 55.803 0.245 0.000 0.894 237 Q CB 0.050 28.935 28.738 0.246 0.000 0.965 237 Q HN 0.428 nan 8.270 nan 0.000 0.475 238 G N 0.562 109.376 108.800 0.022 0.000 2.404 238 G HA2 -0.193 3.885 3.960 0.197 0.000 0.215 238 G HA3 -0.193 3.885 3.960 0.197 0.000 0.215 238 G C 1.333 176.386 174.900 0.255 0.000 1.174 238 G CA 0.656 45.710 45.100 -0.078 0.000 0.780 238 G HN 0.454 nan 8.290 nan 0.000 0.537 239 G N 1.795 110.772 108.800 0.293 0.000 2.491 239 G HA2 -0.154 3.924 3.960 0.197 0.000 0.218 239 G HA3 -0.154 3.924 3.960 0.197 0.000 0.218 239 G C 0.206 175.186 174.900 0.134 0.000 1.180 239 G CA 1.421 46.716 45.100 0.325 0.000 0.774 239 G HN 0.456 nan 8.290 nan 0.000 0.562 240 P HA 0.040 nan 4.420 nan 0.000 0.219 240 P C 2.026 179.340 177.300 0.024 0.000 1.150 240 P CA 1.746 64.709 63.100 -0.230 0.000 0.814 240 P CB -0.136 31.010 31.700 -0.923 0.000 0.787 241 A N 0.030 123.015 122.820 0.275 0.000 1.898 241 A HA -0.160 4.278 4.320 0.197 0.000 0.216 241 A C 2.168 179.938 177.584 0.310 0.000 1.181 241 A CA 1.497 53.813 52.037 0.464 0.000 0.620 241 A CB -1.662 17.635 19.000 0.494 0.000 0.819 241 A HN 0.176 nan 8.150 nan 0.000 0.442 242 L N -0.710 120.687 121.223 0.289 0.000 2.046 242 L HA -0.181 4.277 4.340 0.197 0.000 0.208 242 L C 2.334 179.267 176.870 0.105 0.000 1.077 242 L CA 2.419 57.391 54.840 0.219 0.000 0.747 242 L CB -0.694 41.514 42.059 0.249 0.000 0.896 242 L HN 0.309 nan 8.230 nan 0.000 0.432 243 Q N -0.344 119.502 119.800 0.076 0.000 2.084 243 Q HA -0.151 4.307 4.340 0.197 0.000 0.202 243 Q C 2.308 178.297 176.000 -0.017 0.000 0.978 243 Q CA 2.001 57.811 55.803 0.012 0.000 0.844 243 Q CB -0.581 28.152 28.738 -0.007 0.000 0.898 243 Q HN 0.549 nan 8.270 nan 0.000 0.426 244 L N -0.532 120.681 121.223 -0.016 0.000 2.046 244 L HA -0.186 4.272 4.340 0.197 0.000 0.208 244 L C 2.082 178.856 176.870 -0.161 0.000 1.077 244 L CA 0.853 55.613 54.840 -0.134 0.000 0.747 244 L CB -0.321 41.607 42.059 -0.219 0.000 0.896 244 L HN 0.261 nan 8.230 nan 0.000 0.432 245 L N -0.623 120.572 121.223 -0.046 0.000 2.017 245 L HA -0.273 4.185 4.340 0.197 0.000 0.208 245 L C 2.443 179.301 176.870 -0.020 0.000 1.073 245 L CA 1.463 56.298 54.840 -0.008 0.000 0.745 245 L CB -0.461 41.654 42.059 0.094 0.000 0.894 245 L HN 0.224 nan 8.230 nan 0.000 0.432 246 I N -0.282 120.281 120.570 -0.012 0.000 2.226 246 I HA -0.278 4.010 4.170 0.197 0.000 0.245 246 I C 2.412 178.504 176.117 -0.041 0.000 1.100 246 I CA 1.352 62.639 61.300 -0.021 0.000 1.374 246 I CB -0.286 37.700 38.000 -0.023 0.000 1.057 246 I HN 0.281 nan 8.210 nan 0.000 0.413 247 E N 0.598 120.762 120.200 -0.060 0.000 2.204 247 E HA -0.193 4.275 4.350 0.197 0.000 0.195 247 E C 0.771 177.323 176.600 -0.079 0.000 0.990 247 E CA 1.063 57.420 56.400 -0.071 0.000 0.821 247 E CB -0.126 29.521 29.700 -0.089 0.000 0.750 247 E HN 0.525 nan 8.360 nan 0.000 0.477 248 N N -1.050 117.594 118.700 -0.093 0.000 2.321 248 N HA 0.162 5.020 4.740 0.197 0.000 0.242 248 N C -0.002 175.478 175.510 -0.049 0.000 1.141 248 N CA 0.385 53.380 53.050 -0.093 0.000 0.864 248 N CB 1.649 40.041 38.487 -0.157 0.000 1.100 248 N HN 0.150 nan 8.380 nan 0.000 0.510 249 G N 0.884 109.664 108.800 -0.034 0.000 2.136 249 G HA2 -0.266 3.812 3.960 0.197 0.000 0.242 249 G HA3 -0.266 3.812 3.960 0.197 0.000 0.242 249 G C 0.496 175.397 174.900 0.001 0.000 0.989 249 G CA -0.045 45.046 45.100 -0.015 0.000 0.682 249 G HN 0.193 nan 8.290 nan 0.000 0.522 250 K N -0.028 120.376 120.400 0.006 0.000 2.514 250 K HA 0.275 4.713 4.320 0.197 0.000 0.207 250 K C 1.762 178.383 176.600 0.036 0.000 1.035 250 K CA 0.000 56.305 56.287 0.030 0.000 1.113 250 K CB 0.382 32.912 32.500 0.050 0.000 0.846 250 K HN 0.571 nan 8.250 nan 0.000 0.491 251 R N 1.787 122.299 120.500 0.020 0.000 2.096 251 R HA -0.205 4.253 4.340 0.197 0.000 0.240 251 R C 0.961 177.283 176.300 0.037 0.000 1.139 251 R CA 2.012 58.124 56.100 0.019 0.000 0.952 251 R CB 0.178 30.479 30.300 0.001 0.000 0.854 251 R HN 0.032 nan 8.270 nan 0.000 0.436 252 E N 0.075 120.298 120.200 0.039 0.000 2.106 252 E HA -0.152 4.316 4.350 0.197 0.000 0.192 252 E C 1.863 178.512 176.600 0.081 0.000 0.984 252 E CA 1.568 58.001 56.400 0.056 0.000 0.806 252 E CB 0.079 29.807 29.700 0.046 0.000 0.750 252 E HN 0.448 nan 8.360 nan 0.000 0.458 253 E N 0.217 120.461 120.200 0.073 0.000 2.072 253 E HA -0.104 4.364 4.350 0.197 0.000 0.191 253 E C 1.883 178.549 176.600 0.110 0.000 0.985 253 E CA 1.193 57.643 56.400 0.084 0.000 0.801 253 E CB -0.250 29.492 29.700 0.069 0.000 0.750 253 E HN 0.289 nan 8.360 nan 0.000 0.452 254 A N 0.690 123.573 122.820 0.105 0.000 1.873 254 A HA -0.258 4.180 4.320 0.197 0.000 0.215 254 A C 2.216 179.879 177.584 0.132 0.000 1.186 254 A CA 1.736 53.848 52.037 0.125 0.000 0.616 254 A CB -0.604 18.460 19.000 0.105 0.000 0.823 254 A HN 0.210 nan 8.150 nan 0.000 0.442 255 Q N 0.271 120.134 119.800 0.105 0.000 2.061 255 Q HA -0.222 4.236 4.340 0.197 0.000 0.204 255 Q C 2.060 178.188 176.000 0.212 0.000 0.984 255 Q CA 2.487 58.358 55.803 0.114 0.000 0.846 255 Q CB -0.290 28.495 28.738 0.078 0.000 0.902 255 Q HN 0.668 nan 8.270 nan 0.000 0.421 256 K N -0.148 120.398 120.400 0.243 0.000 2.057 256 K HA -0.186 4.252 4.320 0.197 0.000 0.207 256 K C 1.905 178.707 176.600 0.338 0.000 1.049 256 K CA 1.505 58.009 56.287 0.361 0.000 0.931 256 K CB -0.023 32.633 32.500 0.260 0.000 0.714 256 K HN 0.125 nan 8.250 nan 0.000 0.440 257 K N 0.172 120.717 120.400 0.240 0.000 2.057 257 K HA -0.091 4.347 4.320 0.197 0.000 0.207 257 K C 2.026 178.811 176.600 0.308 0.000 1.049 257 K CA 1.408 57.837 56.287 0.237 0.000 0.931 257 K CB -0.002 32.614 32.500 0.193 0.000 0.714 257 K HN -0.014 nan 8.250 nan 0.000 0.440 258 V N 1.974 122.069 119.914 0.303 0.000 2.358 258 V HA -0.227 4.011 4.120 0.197 0.000 0.246 258 V C 1.576 177.902 176.094 0.386 0.000 1.047 258 V CA 1.807 64.310 62.300 0.338 0.000 1.035 258 V CB -0.423 31.541 31.823 0.235 0.000 0.658 258 V HN 0.275 nan 8.190 nan 0.000 0.452 259 D N -0.123 120.507 120.400 0.382 0.000 2.123 259 D HA -0.181 4.577 4.640 0.197 0.000 0.196 259 D C 2.193 178.916 176.300 0.705 0.000 0.992 259 D CA 1.540 55.829 54.000 0.481 0.000 0.833 259 D CB -0.246 40.843 40.800 0.482 0.000 0.954 259 D HN 0.369 nan 8.370 nan 0.000 0.455 260 M N 0.505 120.510 119.600 0.675 0.000 2.067 260 M HA -0.127 4.471 4.480 0.197 0.000 0.260 260 M C 2.380 179.000 176.300 0.533 0.000 1.069 260 M CA 1.596 57.262 55.300 0.610 0.000 1.117 260 M CB -0.243 32.586 32.600 0.382 0.000 1.334 260 M HN -0.028 nan 8.290 nan 0.000 0.407 261 A N 0.461 123.566 122.820 0.475 0.000 1.933 261 A HA -0.130 4.308 4.320 0.197 0.000 0.218 261 A C 2.086 180.010 177.584 0.567 0.000 1.175 261 A CA 1.473 53.803 52.037 0.488 0.000 0.628 261 A CB -0.952 18.310 19.000 0.438 0.000 0.814 261 A HN 0.463 nan 8.150 nan 0.000 0.444 262 I N -1.858 119.057 120.570 0.575 0.000 2.179 262 I HA -0.276 4.012 4.170 0.197 0.000 0.242 262 I C 2.538 178.941 176.117 0.476 0.000 1.088 262 I CA 1.373 63.025 61.300 0.586 0.000 1.357 262 I CB -0.304 38.052 38.000 0.594 0.000 1.051 262 I HN 0.699 nan 8.210 nan 0.000 0.409 263 W N 2.321 123.774 121.300 0.255 0.000 2.381 263 W HA -0.166 4.613 4.660 0.199 0.000 0.301 263 W C 2.608 179.245 176.519 0.197 0.000 1.205 263 W CA 1.329 58.722 57.345 0.081 0.000 1.285 263 W CB -0.166 29.174 29.460 -0.199 0.000 1.133 263 W HN 0.087 nan 8.180 nan 0.000 0.521 264 R N 0.272 121.009 120.500 0.394 0.000 2.083 264 R HA -0.163 4.296 4.340 0.197 0.000 0.237 264 R C 2.379 178.705 176.300 0.042 0.000 1.137 264 R CA 1.737 58.036 56.100 0.330 0.000 0.951 264 R CB -1.155 29.480 30.300 0.558 0.000 0.851 264 R HN 0.152 nan 8.270 nan 0.000 0.434 265 A N 1.450 124.315 122.820 0.075 0.000 1.902 265 A HA -0.190 4.248 4.320 0.197 0.000 0.217 265 A C 1.957 179.143 177.584 -0.663 0.000 1.181 265 A CA 1.079 52.860 52.037 -0.426 0.000 0.623 265 A CB -1.089 17.957 19.000 0.077 0.000 0.818 265 A HN 0.682 nan 8.150 nan 0.000 0.443 266 W N 0.905 121.705 121.300 -0.833 0.000 2.318 266 W HA -0.259 4.518 4.660 0.195 0.000 0.313 266 W C 2.022 178.224 176.519 -0.529 0.000 1.221 266 W CA 1.870 58.706 57.345 -0.847 0.000 1.266 266 W CB -0.213 28.956 29.460 -0.485 0.000 1.150 266 W HN 0.229 nan 8.180 nan 0.000 0.496 267 R N 0.505 120.507 120.500 -0.831 0.000 2.092 267 R HA -0.166 4.292 4.340 0.197 0.000 0.231 267 R C 2.190 178.187 176.300 -0.504 0.000 1.119 267 R CA 1.397 57.061 56.100 -0.727 0.000 0.970 267 R CB -1.518 28.563 30.300 -0.366 0.000 0.864 267 R HN 0.360 nan 8.270 nan 0.000 0.440 268 L N -0.065 120.823 121.223 -0.558 0.000 2.056 268 L HA -0.012 4.446 4.340 0.197 0.000 0.207 268 L C 1.871 178.309 176.870 -0.721 0.000 1.078 268 L CA 1.614 56.063 54.840 -0.651 0.000 0.749 268 L CB -0.488 41.020 42.059 -0.919 0.000 0.901 268 L HN -0.050 nan 8.230 nan 0.000 0.433 269 F N -0.396 119.263 119.950 -0.484 0.000 2.558 269 F HA 0.058 4.702 4.527 0.195 0.000 0.298 269 F C 2.402 178.098 175.800 -0.174 0.000 1.119 269 F CA 0.743 58.594 58.000 -0.248 0.000 1.451 269 F CB -0.779 38.139 39.000 -0.137 0.000 1.091 269 F HN 0.180 nan 8.300 nan 0.000 0.563 270 A N -0.558 122.084 122.820 -0.297 0.000 1.933 270 A HA -0.137 4.301 4.320 0.197 0.000 0.218 270 A C 2.329 179.837 177.584 -0.127 0.000 1.175 270 A CA 1.777 53.607 52.037 -0.345 0.000 0.628 270 A CB -1.045 17.433 19.000 -0.870 0.000 0.814 270 A HN 0.239 nan 8.150 nan 0.000 0.444 271 V N -0.588 119.274 119.914 -0.087 0.000 2.788 271 V HA -0.018 4.220 4.120 0.197 0.000 0.251 271 V C 2.125 178.123 176.094 -0.160 0.000 1.068 271 V CA 1.478 63.727 62.300 -0.085 0.000 1.090 271 V CB -0.179 31.469 31.823 -0.293 0.000 0.710 271 V HN 0.560 nan 8.190 nan 0.000 0.467 272 L N -0.904 120.171 121.223 -0.247 0.000 2.200 272 L HA 0.019 4.477 4.340 0.197 0.000 0.200 272 L C 2.424 179.182 176.870 -0.187 0.000 1.072 272 L CA 1.665 56.343 54.840 -0.270 0.000 0.787 272 L CB -0.688 41.171 42.059 -0.333 0.000 0.957 272 L HN 0.255 nan 8.230 nan 0.000 0.459 273 T N -0.692 113.824 114.554 -0.064 0.000 3.031 273 T HA 0.041 4.510 4.350 0.197 0.000 0.254 273 T C 1.836 176.375 174.700 -0.269 0.000 1.060 273 T CA 0.791 62.894 62.100 0.005 0.000 1.135 273 T CB -0.127 68.952 68.868 0.352 0.000 0.896 273 T HN 0.422 nan 8.240 nan 0.000 0.472 274 G N 2.749 111.134 108.800 -0.692 0.000 2.459 274 G HA2 -0.134 3.944 3.960 0.197 0.000 0.217 274 G HA3 -0.134 3.944 3.960 0.197 0.000 0.217 274 G C -0.774 173.877 174.900 -0.415 0.000 1.183 274 G CA 0.625 44.951 45.100 -1.290 0.000 0.776 274 G HN 0.398 nan 8.290 nan 0.000 0.552 275 P HA 0.015 nan 4.420 nan 0.000 0.219 275 P C 2.107 178.998 177.300 -0.682 0.000 1.150 275 P CA 0.435 63.325 63.100 -0.349 0.000 0.814 275 P CB -0.011 31.501 31.700 -0.314 0.000 0.787 276 V N -0.730 118.811 119.914 -0.622 0.000 2.287 276 V HA -0.268 3.970 4.120 0.197 0.000 0.248 276 V C 2.393 178.427 176.094 -0.101 0.000 1.053 276 V CA 1.995 64.068 62.300 -0.379 0.000 1.027 276 V CB -1.028 30.685 31.823 -0.185 0.000 0.646 276 V HN 0.113 nan 8.190 nan 0.000 0.447 277 M N -0.735 118.855 119.600 -0.018 0.000 2.254 277 M HA -0.111 4.487 4.480 0.197 0.000 0.265 277 M C 1.345 177.714 176.300 0.114 0.000 1.066 277 M CA 1.500 56.892 55.300 0.154 0.000 1.123 277 M CB -0.247 32.565 32.600 0.354 0.000 1.388 277 M HN 0.300 nan 8.290 nan 0.000 0.425 278 D N -2.066 118.353 120.400 0.033 0.000 2.407 278 D HA 0.069 4.827 4.640 0.197 0.000 0.208 278 D C 0.664 176.619 176.300 -0.576 0.000 1.083 278 D CA 0.715 54.670 54.000 -0.075 0.000 0.844 278 D CB 0.501 41.326 40.800 0.042 0.000 0.967 278 D HN 0.319 nan 8.370 nan 0.000 0.506 279 Y N -2.050 118.107 120.300 -0.238 0.000 2.844 279 Y HA 0.174 4.842 4.550 0.196 0.000 0.256 279 Y C 1.635 177.531 175.900 -0.006 0.000 1.134 279 Y CA -0.244 57.690 58.100 -0.277 0.000 1.209 279 Y CB 0.205 38.260 38.460 -0.676 0.000 1.418 279 Y HN -0.077 nan 8.280 nan 0.000 0.459 280 Y N 0.295 120.646 120.300 0.086 0.000 2.243 280 Y HA -0.020 4.647 4.550 0.194 0.000 0.293 280 Y C 0.866 176.826 175.900 0.100 0.000 1.124 280 Y CA 0.559 58.714 58.100 0.092 0.000 1.159 280 Y CB -0.268 38.226 38.460 0.057 0.000 1.008 280 Y HN -0.177 nan 8.280 nan 0.000 0.527 281 T N 3.993 118.702 114.554 0.258 0.000 2.867 281 T HA 0.053 4.521 4.350 0.197 0.000 0.297 281 T C -2.367 172.372 174.700 0.064 0.000 0.989 281 T CA -1.018 61.232 62.100 0.249 0.000 1.159 281 T CB 0.581 69.575 68.868 0.210 0.000 0.928 281 T HN -0.075 nan 8.240 nan 0.000 0.538 282 P HA 0.012 nan 4.420 nan 0.000 0.265 282 P C 1.005 178.194 177.300 -0.184 0.000 1.187 282 P CA -0.380 62.688 63.100 -0.053 0.000 0.766 282 P CB 0.421 32.100 31.700 -0.035 0.000 0.820 283 L N 4.525 125.586 121.223 -0.271 0.000 2.021 283 L HA -0.266 4.193 4.340 0.197 0.000 0.215 283 L C 1.563 178.224 176.870 -0.348 0.000 1.074 283 L CA 2.159 56.736 54.840 -0.439 0.000 0.760 283 L CB -1.244 40.578 42.059 -0.396 0.000 0.889 283 L HN 0.336 nan 8.230 nan 0.000 0.433 284 E N -0.587 119.485 120.200 -0.213 0.000 2.401 284 E HA -0.135 4.333 4.350 0.197 0.000 0.199 284 E C 1.169 177.687 176.600 -0.137 0.000 1.023 284 E CA 1.145 57.453 56.400 -0.152 0.000 0.859 284 E CB -0.311 29.325 29.700 -0.106 0.000 0.780 284 E HN 0.575 nan 8.360 nan 0.000 0.523 285 D N 0.165 120.472 120.400 -0.155 0.000 2.395 285 D HA 0.050 4.808 4.640 0.197 0.000 0.213 285 D C -0.134 176.114 176.300 -0.086 0.000 1.110 285 D CA -0.004 53.917 54.000 -0.132 0.000 0.835 285 D CB 0.255 40.946 40.800 -0.182 0.000 0.965 285 D HN 0.063 nan 8.370 nan 0.000 0.505 286 R N 1.087 121.506 120.500 -0.135 0.000 2.325 286 R HA 0.142 4.600 4.340 0.197 0.000 0.323 286 R C 1.340 177.670 176.300 0.050 0.000 1.177 286 R CA -0.066 55.997 56.100 -0.062 0.000 1.018 286 R CB 0.812 30.914 30.300 -0.330 0.000 1.070 286 R HN -0.138 nan 8.270 nan 0.000 0.495 287 S N 2.761 118.542 115.700 0.135 0.000 2.368 287 S HA -0.133 4.455 4.470 0.197 0.000 0.225 287 S C 0.488 175.068 174.600 -0.033 0.000 1.030 287 S CA 1.391 59.651 58.200 0.101 0.000 0.999 287 S CB 0.335 63.687 63.200 0.253 0.000 0.844 287 S HN 0.587 nan 8.310 nan 0.000 0.459 288 Q N 0.002 119.712 119.800 -0.151 0.000 2.501 288 Q HA 0.404 4.862 4.340 0.197 0.000 0.288 288 Q C -0.864 175.157 176.000 0.034 0.000 1.051 288 Q CA -0.655 54.953 55.803 -0.325 0.000 0.788 288 Q CB 2.082 30.189 28.738 -1.052 0.000 1.469 288 Q HN 0.445 nan 8.270 nan 0.000 0.416 289 S N -0.357 115.406 115.700 0.105 0.000 2.608 289 S HA 0.164 4.752 4.470 0.197 0.000 0.261 289 S C 0.734 175.561 174.600 0.379 0.000 1.314 289 S CA -0.475 57.927 58.200 0.338 0.000 0.992 289 S CB 0.347 63.528 63.200 -0.032 0.000 0.935 289 S HN 0.660 nan 8.310 nan 0.000 0.564 290 F N 1.678 121.826 119.950 0.330 0.000 2.091 290 F HA -0.107 4.537 4.527 0.195 0.000 0.299 290 F C 2.448 178.378 175.800 0.216 0.000 1.103 290 F CA 2.275 60.422 58.000 0.246 0.000 1.228 290 F CB -0.490 38.465 39.000 -0.075 0.000 0.984 290 F HN 0.830 nan 8.300 nan 0.000 0.477 291 K N 0.260 120.760 120.400 0.168 0.000 2.057 291 K HA -0.227 4.211 4.320 0.197 0.000 0.207 291 K C 1.997 178.566 176.600 -0.052 0.000 1.049 291 K CA 2.016 58.308 56.287 0.007 0.000 0.931 291 K CB -0.313 32.210 32.500 0.039 0.000 0.714 291 K HN 0.394 nan 8.250 nan 0.000 0.440 292 E N -0.283 119.843 120.200 -0.123 0.000 2.085 292 E HA -0.181 4.287 4.350 0.197 0.000 0.194 292 E C 1.871 178.458 176.600 -0.020 0.000 0.994 292 E CA 1.613 57.916 56.400 -0.160 0.000 0.801 292 E CB -0.185 29.352 29.700 -0.271 0.000 0.743 292 E HN 0.337 nan 8.360 nan 0.000 0.453 293 F N 0.165 120.154 119.950 0.066 0.000 2.171 293 F HA -0.208 4.436 4.527 0.195 0.000 0.300 293 F C 2.438 178.323 175.800 0.141 0.000 1.090 293 F CA 0.382 58.484 58.000 0.170 0.000 1.293 293 F CB -0.031 39.115 39.000 0.242 0.000 1.013 293 F HN 0.040 nan 8.300 nan 0.000 0.486 294 M N -0.944 118.740 119.600 0.140 0.000 2.108 294 M HA -0.272 4.326 4.480 0.197 0.000 0.261 294 M C 2.078 178.428 176.300 0.085 0.000 1.066 294 M CA 1.878 57.180 55.300 0.003 0.000 1.107 294 M CB -1.414 31.050 32.600 -0.227 0.000 1.356 294 M HN 0.244 nan 8.290 nan 0.000 0.406 295 Y N 0.116 120.371 120.300 -0.074 0.000 2.314 295 Y HA -0.203 4.464 4.550 0.196 0.000 0.293 295 Y C 2.632 178.505 175.900 -0.045 0.000 1.129 295 Y CA 1.352 59.413 58.100 -0.065 0.000 1.201 295 Y CB -0.138 38.264 38.460 -0.096 0.000 0.999 295 Y HN 0.386 nan 8.280 nan 0.000 0.541 296 E N -0.515 119.729 120.200 0.074 0.000 2.028 296 E HA -0.219 4.249 4.350 0.197 0.000 0.191 296 E C 1.623 178.122 176.600 -0.169 0.000 0.988 296 E CA 1.622 57.947 56.400 -0.125 0.000 0.799 296 E CB -0.334 29.218 29.700 -0.247 0.000 0.755 296 E HN 0.493 nan 8.360 nan 0.000 0.447 297 W N 0.006 121.342 121.300 0.060 0.000 2.525 297 W HA 0.082 4.858 4.660 0.194 0.000 0.288 297 W C 2.141 178.653 176.519 -0.011 0.000 1.200 297 W CA -0.321 57.028 57.345 0.008 0.000 1.349 297 W CB 0.204 29.632 29.460 -0.053 0.000 1.102 297 W HN 0.144 nan 8.180 nan 0.000 0.558 298 I N -0.456 120.223 120.570 0.182 0.000 2.628 298 I HA -0.058 4.230 4.170 0.197 0.000 0.255 298 I C 1.898 178.172 176.117 0.261 0.000 1.119 298 I CA 1.241 62.627 61.300 0.143 0.000 1.448 298 I CB -1.225 36.745 38.000 -0.049 0.000 1.133 298 I HN 0.006 nan 8.210 nan 0.000 0.438 299 I N 0.599 121.240 120.570 0.118 0.000 2.270 299 I HA -0.030 4.258 4.170 0.197 0.000 0.239 299 I C 2.647 178.819 176.117 0.092 0.000 1.080 299 I CA 1.278 62.656 61.300 0.129 0.000 1.383 299 I CB -0.901 37.023 38.000 -0.127 0.000 1.097 299 I HN 0.144 nan 8.210 nan 0.000 0.420 300 G N -0.128 108.693 108.800 0.035 0.000 2.418 300 G HA2 -0.262 3.816 3.960 0.197 0.000 0.217 300 G HA3 -0.262 3.816 3.960 0.197 0.000 0.217 300 G C 1.545 176.446 174.900 0.001 0.000 1.158 300 G CA 0.755 45.857 45.100 0.003 0.000 0.771 300 G HN 0.397 nan 8.290 nan 0.000 0.545 301 Q N -1.433 118.390 119.800 0.037 0.000 2.252 301 Q HA 0.131 4.590 4.340 0.197 0.000 0.195 301 Q C 2.212 178.303 176.000 0.151 0.000 0.974 301 Q CA 0.080 55.924 55.803 0.068 0.000 0.846 301 Q CB -0.206 28.571 28.738 0.065 0.000 0.943 301 Q HN 0.295 nan 8.270 nan 0.000 0.516 302 F N 2.030 122.020 119.950 0.066 0.000 2.051 302 F HA -0.172 4.474 4.527 0.198 0.000 0.296 302 F C 2.158 177.982 175.800 0.040 0.000 1.122 302 F CA 2.187 60.230 58.000 0.071 0.000 1.201 302 F CB -0.333 38.700 39.000 0.055 0.000 0.978 302 F HN 0.214 nan 8.300 nan 0.000 0.472 303 E N 0.480 120.598 120.200 -0.137 0.000 2.110 303 E HA -0.232 4.236 4.350 0.197 0.000 0.193 303 E C 2.267 178.700 176.600 -0.279 0.000 0.988 303 E CA 1.272 57.483 56.400 -0.315 0.000 0.804 303 E CB -0.344 29.336 29.700 -0.034 0.000 0.745 303 E HN 0.277 nan 8.360 nan 0.000 0.458 304 R N -0.070 120.339 120.500 -0.151 0.000 2.096 304 R HA 0.048 4.506 4.340 0.197 0.000 0.235 304 R C 2.168 178.379 176.300 -0.149 0.000 1.127 304 R CA 1.929 57.945 56.100 -0.140 0.000 0.968 304 R CB -0.818 29.435 30.300 -0.078 0.000 0.861 304 R HN 0.088 nan 8.270 nan 0.000 0.440 305 S N 0.281 115.903 115.700 -0.129 0.000 2.402 305 S HA 0.011 4.599 4.470 0.197 0.000 0.229 305 S C 1.704 176.183 174.600 -0.202 0.000 1.021 305 S CA 1.067 59.205 58.200 -0.105 0.000 0.974 305 S CB -0.165 63.037 63.200 0.003 0.000 0.800 305 S HN 0.279 nan 8.310 nan 0.000 0.484 306 L N 0.762 121.772 121.223 -0.355 0.000 2.093 306 L HA -0.039 4.419 4.340 0.197 0.000 0.208 306 L C 2.110 178.785 176.870 -0.325 0.000 1.085 306 L CA 1.060 55.632 54.840 -0.447 0.000 0.755 306 L CB -0.560 41.146 42.059 -0.588 0.000 0.904 306 L HN 0.302 nan 8.230 nan 0.000 0.435 307 I N 0.052 120.452 120.570 -0.284 0.000 2.226 307 I HA -0.309 3.979 4.170 0.197 0.000 0.245 307 I C 2.045 178.057 176.117 -0.175 0.000 1.100 307 I CA 1.447 62.610 61.300 -0.228 0.000 1.374 307 I CB -0.283 37.580 38.000 -0.229 0.000 1.057 307 I HN 0.247 nan 8.210 nan 0.000 0.413 308 D N 0.774 121.081 120.400 -0.155 0.000 2.178 308 D HA -0.127 4.632 4.640 0.197 0.000 0.201 308 D C 2.049 178.286 176.300 -0.105 0.000 0.980 308 D CA 0.993 54.927 54.000 -0.111 0.000 0.842 308 D CB 0.027 40.777 40.800 -0.083 0.000 0.948 308 D HN 0.244 nan 8.370 nan 0.000 0.472 309 L N -1.491 119.652 121.223 -0.132 0.000 2.554 309 L HA 0.233 4.691 4.340 0.197 0.000 0.226 309 L C 1.607 178.404 176.870 -0.121 0.000 1.137 309 L CA 0.575 55.344 54.840 -0.118 0.000 0.863 309 L CB 0.173 42.139 42.059 -0.155 0.000 0.985 309 L HN 0.291 nan 8.230 nan 0.000 0.451 310 G N -0.600 108.119 108.800 -0.135 0.000 2.192 310 G HA2 -0.188 3.890 3.960 0.197 0.000 0.193 310 G HA3 -0.188 3.890 3.960 0.197 0.000 0.193 310 G C 0.166 174.989 174.900 -0.128 0.000 0.999 310 G CA -0.543 44.488 45.100 -0.115 0.000 0.659 310 G HN 0.111 nan 8.290 nan 0.000 0.503 311 L N 0.998 122.117 121.223 -0.173 0.000 2.456 311 L HA 0.480 4.938 4.340 0.197 0.000 0.257 311 L C 0.197 176.961 176.870 -0.177 0.000 1.162 311 L CA -0.838 53.902 54.840 -0.167 0.000 0.808 311 L CB 0.432 42.366 42.059 -0.208 0.000 1.136 311 L HN 0.039 nan 8.230 nan 0.000 0.466 312 D N 0.634 120.939 120.400 -0.158 0.000 2.340 312 D HA 0.196 4.954 4.640 0.197 0.000 0.251 312 D C -0.175 175.972 176.300 -0.255 0.000 1.080 312 D CA -0.483 53.405 54.000 -0.186 0.000 0.971 312 D CB 0.940 41.658 40.800 -0.136 0.000 1.137 312 D HN 0.278 nan 8.370 nan 0.000 0.475 313 K N 1.583 121.778 120.400 -0.342 0.000 2.527 313 K HA 0.049 4.487 4.320 0.197 0.000 0.278 313 K C -1.991 174.405 176.600 -0.341 0.000 0.981 313 K CA -0.648 55.360 56.287 -0.466 0.000 1.009 313 K CB -0.040 32.035 32.500 -0.709 0.000 0.895 313 K HN 0.266 nan 8.250 nan 0.000 0.493 314 P HA -0.121 nan 4.420 nan 0.000 0.269 314 P C 0.728 177.711 177.300 -0.528 0.000 1.215 314 P CA -0.138 62.614 63.100 -0.581 0.000 0.780 314 P CB 0.290 31.261 31.700 -1.215 0.000 0.898 315 W N 3.039 124.035 121.300 -0.507 0.000 2.350 315 W HA -0.198 4.581 4.660 0.198 0.000 0.289 315 W C 0.905 177.287 176.519 -0.227 0.000 1.215 315 W CA 0.815 57.965 57.345 -0.326 0.000 1.236 315 W CB -1.843 27.411 29.460 -0.343 0.000 1.130 315 W HN 0.337 nan 8.180 nan 0.000 0.541 316 Y N -2.556 117.244 120.300 -0.833 0.000 2.470 316 Y HA 0.195 4.862 4.550 0.196 0.000 0.302 316 Y C 2.193 177.985 175.900 -0.180 0.000 1.194 316 Y CA -1.880 55.736 58.100 -0.806 0.000 1.271 316 Y CB -1.722 35.745 38.460 -1.654 0.000 1.092 316 Y HN 0.081 nan 8.280 nan 0.000 0.513 317 W N 2.387 123.571 121.300 -0.194 0.000 2.302 317 W HA -0.295 4.483 4.660 0.196 0.000 0.320 317 W C 0.746 177.349 176.519 0.140 0.000 1.241 317 W CA 2.375 59.732 57.345 0.021 0.000 1.264 317 W CB -0.077 29.353 29.460 -0.051 0.000 1.154 317 W HN 0.258 nan 8.180 nan 0.000 0.483 318 D N 0.327 120.827 120.400 0.167 0.000 2.178 318 D HA -0.134 4.624 4.640 0.197 0.000 0.202 318 D C 2.290 178.611 176.300 0.035 0.000 0.974 318 D CA 1.340 55.365 54.000 0.041 0.000 0.841 318 D CB -0.605 40.263 40.800 0.113 0.000 0.953 318 D HN 0.283 nan 8.370 nan 0.000 0.478 319 L N 0.037 121.318 121.223 0.098 0.000 2.046 319 L HA -0.172 4.286 4.340 0.197 0.000 0.208 319 L C 2.407 179.409 176.870 0.221 0.000 1.077 319 L CA 0.778 55.695 54.840 0.129 0.000 0.747 319 L CB -0.433 41.650 42.059 0.040 0.000 0.896 319 L HN -0.024 nan 8.230 nan 0.000 0.432 320 F N 0.818 120.801 119.950 0.056 0.000 2.102 320 F HA -0.192 4.453 4.527 0.196 0.000 0.298 320 F C 2.179 177.797 175.800 -0.303 0.000 1.105 320 F CA 1.420 59.382 58.000 -0.063 0.000 1.239 320 F CB -0.353 38.608 39.000 -0.064 0.000 0.991 320 F HN -0.126 nan 8.300 nan 0.000 0.474 321 L N 0.144 121.072 121.223 -0.491 0.000 2.046 321 L HA -0.243 4.215 4.340 0.197 0.000 0.208 321 L C 2.587 179.323 176.870 -0.223 0.000 1.077 321 L CA 1.916 56.432 54.840 -0.541 0.000 0.747 321 L CB -0.847 40.944 42.059 -0.448 0.000 0.896 321 L HN 0.123 nan 8.230 nan 0.000 0.432 322 K N 0.236 120.596 120.400 -0.068 0.000 2.057 322 K HA -0.230 4.208 4.320 0.197 0.000 0.207 322 K C 1.739 178.413 176.600 0.124 0.000 1.049 322 K CA 1.812 58.136 56.287 0.061 0.000 0.931 322 K CB -0.024 32.537 32.500 0.101 0.000 0.714 322 K HN 0.120 nan 8.250 nan 0.000 0.440 323 D N 0.580 121.060 120.400 0.133 0.000 2.149 323 D HA -0.133 4.626 4.640 0.197 0.000 0.198 323 D C 1.705 178.199 176.300 0.322 0.000 0.990 323 D CA 1.000 55.178 54.000 0.298 0.000 0.839 323 D CB 0.000 41.100 40.800 0.499 0.000 0.948 323 D HN 0.273 nan 8.370 nan 0.000 0.460 324 I N 0.552 121.099 120.570 -0.038 0.000 2.454 324 I HA -0.211 4.077 4.170 0.197 0.000 0.254 324 I C 1.328 177.641 176.117 0.327 0.000 1.156 324 I CA 0.911 62.234 61.300 0.038 0.000 1.433 324 I CB -0.075 37.709 38.000 -0.360 0.000 1.082 324 I HN -0.079 nan 8.210 nan 0.000 0.432 325 D N 0.369 120.945 120.400 0.293 0.000 2.317 325 D HA -0.076 4.682 4.640 0.197 0.000 0.211 325 D C 1.773 178.333 176.300 0.434 0.000 0.966 325 D CA 0.942 55.196 54.000 0.424 0.000 0.876 325 D CB 0.219 41.221 40.800 0.337 0.000 0.927 325 D HN 0.489 nan 8.370 nan 0.000 0.519 326 E N -0.974 119.453 120.200 0.378 0.000 2.564 326 E HA 0.064 4.532 4.350 0.197 0.000 0.203 326 E C 1.588 178.313 176.600 0.209 0.000 0.867 326 E CA -0.297 56.347 56.400 0.408 0.000 1.250 326 E CB 0.200 30.176 29.700 0.460 0.000 1.215 326 E HN -0.063 nan 8.360 nan 0.000 0.566 327 L N 2.776 124.113 121.223 0.191 0.000 1.994 327 L HA -0.173 4.285 4.340 0.197 0.000 0.208 327 L C 2.560 179.258 176.870 -0.287 0.000 1.071 327 L CA 2.100 56.896 54.840 -0.074 0.000 0.745 327 L CB -0.576 41.412 42.059 -0.118 0.000 0.892 327 L HN 0.326 nan 8.230 nan 0.000 0.431 328 H N -2.429 116.464 119.070 -0.295 0.000 2.456 328 H HA -0.153 4.521 4.556 0.197 0.000 0.296 328 H C 1.836 177.019 175.328 -0.242 0.000 1.079 328 H CA 1.697 57.555 56.048 -0.316 0.000 1.322 328 H CB -0.843 28.631 29.762 -0.479 0.000 1.388 328 H HN 0.523 nan 8.280 nan 0.000 0.538 329 H N 0.833 119.398 119.070 -0.842 0.000 2.387 329 H HA -0.008 4.666 4.556 0.197 0.000 0.299 329 H C 2.236 177.354 175.328 -0.349 0.000 1.090 329 H CA 1.426 56.987 56.048 -0.812 0.000 1.332 329 H CB 0.086 28.734 29.762 -1.855 0.000 1.386 329 H HN 0.377 nan 8.280 nan 0.000 0.516 330 S N 0.170 115.891 115.700 0.036 0.000 2.395 330 S HA -0.082 4.506 4.470 0.197 0.000 0.225 330 S C 1.909 176.677 174.600 0.280 0.000 1.027 330 S CA 0.349 58.721 58.200 0.287 0.000 0.965 330 S CB -0.138 63.271 63.200 0.347 0.000 0.812 330 S HN 0.327 nan 8.310 nan 0.000 0.482 331 Y N 1.573 121.910 120.300 0.061 0.000 2.181 331 Y HA -0.145 4.523 4.550 0.196 0.000 0.288 331 Y C 2.513 178.482 175.900 0.116 0.000 1.146 331 Y CA 1.139 59.274 58.100 0.058 0.000 1.164 331 Y CB -1.448 37.012 38.460 -0.001 0.000 0.982 331 Y HN 0.435 nan 8.280 nan 0.000 0.515 332 H N -0.205 118.955 119.070 0.150 0.000 2.319 332 H HA -0.236 4.438 4.556 0.197 0.000 0.297 332 H C 2.390 177.865 175.328 0.245 0.000 1.097 332 H CA 2.430 58.521 56.048 0.073 0.000 1.285 332 H CB -0.468 29.096 29.762 -0.330 0.000 1.368 332 H HN 0.311 nan 8.280 nan 0.000 0.495 333 M N -0.434 119.199 119.600 0.054 0.000 2.117 333 M HA -0.091 4.507 4.480 0.197 0.000 0.262 333 M C 2.428 178.853 176.300 0.209 0.000 1.065 333 M CA 2.008 57.342 55.300 0.058 0.000 1.114 333 M CB -0.335 32.293 32.600 0.048 0.000 1.361 333 M HN 0.451 nan 8.290 nan 0.000 0.408 334 G N -0.497 108.444 108.800 0.236 0.000 2.421 334 G HA2 -0.186 3.892 3.960 0.197 0.000 0.216 334 G HA3 -0.186 3.892 3.960 0.197 0.000 0.216 334 G C 1.304 176.411 174.900 0.346 0.000 1.171 334 G CA 1.089 46.359 45.100 0.285 0.000 0.775 334 G HN 0.395 nan 8.290 nan 0.000 0.543 335 V N -0.606 119.485 119.914 0.296 0.000 2.407 335 V HA -0.143 4.095 4.120 0.197 0.000 0.248 335 V C 2.215 178.449 176.094 0.234 0.000 1.055 335 V CA 1.850 64.347 62.300 0.330 0.000 1.049 335 V CB -0.499 31.578 31.823 0.422 0.000 0.662 335 V HN 0.631 nan 8.190 nan 0.000 0.455 336 W N -0.481 120.865 121.300 0.077 0.000 2.407 336 W HA -0.192 4.585 4.660 0.195 0.000 0.305 336 W C 2.504 179.054 176.519 0.053 0.000 1.196 336 W CA 1.557 58.929 57.345 0.044 0.000 1.311 336 W CB -0.417 29.070 29.460 0.044 0.000 1.135 336 W HN 0.305 nan 8.180 nan 0.000 0.514 337 Y N -0.864 119.582 120.300 0.243 0.000 2.224 337 Y HA -0.192 4.476 4.550 0.197 0.000 0.289 337 Y C 1.595 177.227 175.900 -0.445 0.000 1.146 337 Y CA 1.921 59.956 58.100 -0.108 0.000 1.182 337 Y CB -0.503 37.913 38.460 -0.073 0.000 0.983 337 Y HN -0.073 nan 8.280 nan 0.000 0.524 338 W N 2.920 124.175 121.300 -0.075 0.000 3.314 338 W HA 0.113 4.890 4.660 0.196 0.000 0.419 338 W C 1.415 177.782 176.519 -0.253 0.000 1.021 338 W CA -0.033 57.215 57.345 -0.161 0.000 1.935 338 W CB -0.156 29.228 29.460 -0.125 0.000 1.008 338 W HN 0.308 nan 8.180 nan 0.000 0.803 339 R N -0.666 119.641 120.500 -0.323 0.000 2.139 339 R HA -0.167 4.291 4.340 0.197 0.000 0.243 339 R C 1.728 177.760 176.300 -0.447 0.000 1.145 339 R CA 1.764 57.592 56.100 -0.452 0.000 0.976 339 R CB -1.178 28.731 30.300 -0.651 0.000 0.866 339 R HN -0.102 nan 8.270 nan 0.000 0.449 340 T N 1.056 115.373 114.554 -0.396 0.000 2.977 340 T HA -0.077 4.391 4.350 0.197 0.000 0.271 340 T C 1.620 176.066 174.700 -0.425 0.000 1.105 340 T CA 1.713 63.568 62.100 -0.408 0.000 1.116 340 T CB -0.327 68.336 68.868 -0.342 0.000 0.878 340 T HN 0.695 nan 8.240 nan 0.000 0.509 341 T N -1.383 113.062 114.554 -0.182 0.000 3.107 341 T HA 0.619 5.087 4.350 0.197 0.000 0.249 341 T C 0.635 175.366 174.700 0.052 0.000 1.096 341 T CA 0.162 62.306 62.100 0.074 0.000 1.012 341 T CB 0.040 69.138 68.868 0.384 0.000 0.977 341 T HN 0.337 nan 8.240 nan 0.000 0.527 342 A N 1.141 123.735 122.820 -0.377 0.000 2.279 342 A HA 0.587 5.025 4.320 0.197 0.000 0.303 342 A C 0.394 177.587 177.584 -0.652 0.000 1.108 342 A CA -0.975 50.499 52.037 -0.939 0.000 0.830 342 A CB 0.374 18.253 19.000 -1.867 0.000 1.106 342 A HN 0.751 nan 8.150 nan 0.000 0.493 343 W N -0.429 120.490 121.300 -0.636 0.000 3.316 343 W HA 0.465 5.241 4.660 0.194 0.000 0.327 343 W C -0.120 176.272 176.519 -0.212 0.000 1.232 343 W CA -0.787 56.240 57.345 -0.530 0.000 1.805 343 W CB -0.673 28.116 29.460 -1.118 0.000 1.090 343 W HN 0.597 nan 8.180 nan 0.000 0.654 344 W N 0.991 121.972 121.300 -0.533 0.000 2.894 344 W HA 0.612 5.391 4.660 0.199 0.000 0.345 344 W C -0.439 175.853 176.519 -0.379 0.000 1.152 344 W CA -1.488 55.605 57.345 -0.421 0.000 1.089 344 W CB 0.211 29.373 29.460 -0.497 0.000 1.454 344 W HN -0.364 nan 8.180 nan 0.000 0.589 345 N N 2.458 121.035 118.700 -0.204 0.000 2.609 345 N HA 0.308 5.166 4.740 0.197 0.000 0.234 345 N C -2.665 172.661 175.510 -0.308 0.000 1.001 345 N CA -1.682 51.185 53.050 -0.305 0.000 0.926 345 N CB 0.852 39.197 38.487 -0.236 0.000 1.130 345 N HN 0.024 nan 8.380 nan 0.000 0.510 346 P HA 0.066 nan 4.420 nan 0.000 0.268 346 P C -0.580 176.717 177.300 -0.005 0.000 1.204 346 P CA -0.226 62.713 63.100 -0.268 0.000 0.768 346 P CB 0.619 32.382 31.700 0.106 0.000 0.842 347 A N 3.282 126.073 122.820 -0.048 0.000 2.328 347 A HA 0.509 4.947 4.320 0.197 0.000 0.284 347 A C 1.519 179.284 177.584 0.302 0.000 1.160 347 A CA 0.102 52.271 52.037 0.220 0.000 0.818 347 A CB 0.197 19.339 19.000 0.237 0.000 1.087 347 A HN 0.560 nan 8.150 nan 0.000 0.504 348 A N 2.427 125.168 122.820 -0.132 0.000 1.902 348 A HA 0.320 4.759 4.320 0.197 0.000 0.217 348 A C 1.945 179.133 177.584 -0.659 0.000 1.181 348 A CA 1.693 53.200 52.037 -0.883 0.000 0.623 348 A CB -1.075 16.844 19.000 -1.803 0.000 0.818 348 A HN 2.660 nan 8.150 nan 0.000 0.443 349 G N -1.632 106.847 108.800 -0.535 0.000 2.198 349 G HA2 -0.098 3.980 3.960 0.197 0.000 0.257 349 G HA3 -0.098 3.980 3.960 0.197 0.000 0.257 349 G C 0.481 175.115 174.900 -0.444 0.000 1.042 349 G CA 0.863 45.782 45.100 -0.302 0.000 0.791 349 G HN 1.886 nan 8.290 nan 0.000 0.502 350 V N -2.285 117.207 119.914 -0.704 0.000 2.925 350 V HA 0.575 4.813 4.120 0.197 0.000 0.361 350 V C 0.966 176.878 176.094 -0.303 0.000 1.361 350 V CA 0.448 62.404 62.300 -0.574 0.000 1.184 350 V CB -0.453 30.855 31.823 -0.858 0.000 1.245 350 V HN 1.059 nan 8.190 nan 0.000 0.575 351 T N -1.442 112.982 114.554 -0.218 0.000 2.795 351 T HA 0.295 4.764 4.350 0.197 0.000 0.314 351 T C -1.193 173.487 174.700 -0.033 0.000 1.069 351 T CA -0.265 61.815 62.100 -0.035 0.000 1.071 351 T CB 0.889 69.740 68.868 -0.027 0.000 0.988 351 T HN 0.229 nan 8.240 nan 0.000 0.543 352 P HA -0.104 nan 4.420 nan 0.000 0.216 352 P C 1.498 178.795 177.300 -0.004 0.000 1.153 352 P CA 1.231 64.347 63.100 0.027 0.000 0.858 352 P CB 0.056 31.784 31.700 0.046 0.000 0.789 353 E N -0.139 120.049 120.200 -0.020 0.000 2.110 353 E HA -0.216 4.252 4.350 0.197 0.000 0.193 353 E C 1.751 178.323 176.600 -0.047 0.000 0.988 353 E CA 1.058 57.442 56.400 -0.027 0.000 0.804 353 E CB -0.185 29.492 29.700 -0.039 0.000 0.745 353 E HN 0.280 nan 8.360 nan 0.000 0.458 354 E N -0.013 120.123 120.200 -0.106 0.000 2.072 354 E HA -0.129 4.339 4.350 0.197 0.000 0.190 354 E C 2.224 178.721 176.600 -0.172 0.000 0.982 354 E CA 0.723 57.024 56.400 -0.164 0.000 0.803 354 E CB 0.053 29.598 29.700 -0.259 0.000 0.755 354 E HN 0.185 nan 8.360 nan 0.000 0.453 355 R N 0.804 121.192 120.500 -0.188 0.000 2.115 355 R HA -0.117 4.342 4.340 0.197 0.000 0.230 355 R C 1.660 177.893 176.300 -0.111 0.000 1.111 355 R CA 1.198 57.153 56.100 -0.243 0.000 0.976 355 R CB -0.072 30.210 30.300 -0.030 0.000 0.870 355 R HN 0.147 nan 8.270 nan 0.000 0.445 356 D N -0.208 120.180 120.400 -0.021 0.000 2.117 356 D HA -0.198 4.560 4.640 0.197 0.000 0.197 356 D C 1.443 177.756 176.300 0.023 0.000 0.987 356 D CA 0.901 54.911 54.000 0.017 0.000 0.829 356 D CB -0.284 40.536 40.800 0.032 0.000 0.961 356 D HN 0.296 nan 8.370 nan 0.000 0.460 357 W N 1.450 122.649 121.300 -0.167 0.000 2.379 357 W HA -0.085 4.695 4.660 0.200 0.000 0.307 357 W C 2.015 178.412 176.519 -0.202 0.000 1.200 357 W CA 0.984 58.227 57.345 -0.171 0.000 1.297 357 W CB -0.374 28.977 29.460 -0.182 0.000 1.140 357 W HN -0.109 nan 8.180 nan 0.000 0.507 358 L N 0.559 121.716 121.223 -0.111 0.000 2.079 358 L HA -0.247 4.211 4.340 0.197 0.000 0.210 358 L C 2.439 179.160 176.870 -0.248 0.000 1.081 358 L CA 1.986 56.577 54.840 -0.416 0.000 0.752 358 L CB -0.978 40.390 42.059 -1.151 0.000 0.896 358 L HN 0.011 nan 8.230 nan 0.000 0.433 359 E N 0.348 120.472 120.200 -0.126 0.000 2.106 359 E HA -0.257 4.211 4.350 0.197 0.000 0.192 359 E C 2.054 178.621 176.600 -0.056 0.000 0.984 359 E CA 1.288 57.710 56.400 0.038 0.000 0.806 359 E CB 0.000 29.751 29.700 0.085 0.000 0.750 359 E HN 0.414 nan 8.360 nan 0.000 0.458 360 E N -0.353 119.748 120.200 -0.167 0.000 2.077 360 E HA -0.194 4.274 4.350 0.197 0.000 0.193 360 E C 1.409 177.785 176.600 -0.373 0.000 0.989 360 E CA 1.017 57.277 56.400 -0.234 0.000 0.800 360 E CB 0.125 29.674 29.700 -0.251 0.000 0.746 360 E HN 0.002 nan 8.360 nan 0.000 0.452 361 K N -0.340 119.704 120.400 -0.593 0.000 2.305 361 K HA -0.028 4.410 4.320 0.197 0.000 0.199 361 K C -0.094 175.927 176.600 -0.965 0.000 1.047 361 K CA 0.624 56.374 56.287 -0.895 0.000 0.976 361 K CB 0.317 32.026 32.500 -1.318 0.000 0.765 361 K HN 0.225 nan 8.250 nan 0.000 0.474 362 Y N 0.366 120.578 120.300 -0.147 0.000 2.520 362 Y HA 0.270 4.937 4.550 0.196 0.000 0.339 362 Y C -2.580 173.384 175.900 0.107 0.000 1.113 362 Y CA -2.751 55.371 58.100 0.037 0.000 1.255 362 Y CB 1.031 39.585 38.460 0.156 0.000 1.099 362 Y HN -0.120 nan 8.280 nan 0.000 0.628 363 P HA 0.110 nan 4.420 nan 0.000 0.262 363 P C 1.035 178.458 177.300 0.204 0.000 1.182 363 P CA 1.767 64.946 63.100 0.133 0.000 0.761 363 P CB 0.759 32.493 31.700 0.057 0.000 0.795 364 G N 2.058 110.982 108.800 0.206 0.000 2.194 364 G HA2 -0.274 3.804 3.960 0.197 0.000 0.236 364 G HA3 -0.274 3.804 3.960 0.197 0.000 0.236 364 G C 0.867 175.929 174.900 0.269 0.000 0.987 364 G CA 0.100 45.317 45.100 0.195 0.000 0.635 364 G HN 0.549 nan 8.290 nan 0.000 0.520 365 W N 1.481 122.905 121.300 0.206 0.000 2.335 365 W HA -0.060 4.719 4.660 0.199 0.000 0.311 365 W C 2.149 178.820 176.519 0.253 0.000 1.213 365 W CA 2.137 59.660 57.345 0.296 0.000 1.274 365 W CB -0.137 29.414 29.460 0.150 0.000 1.148 365 W HN 0.264 nan 8.180 nan 0.000 0.498 366 N N 0.196 119.179 118.700 0.472 0.000 2.309 366 N HA -0.126 4.732 4.740 0.197 0.000 0.182 366 N C 1.236 176.778 175.510 0.052 0.000 1.018 366 N CA 1.286 54.523 53.050 0.312 0.000 0.876 366 N CB -0.301 38.397 38.487 0.352 0.000 0.972 366 N HN 0.343 nan 8.380 nan 0.000 0.434 367 K N 0.312 120.727 120.400 0.025 0.000 2.487 367 K HA 0.098 4.536 4.320 0.197 0.000 0.192 367 K C 1.345 177.844 176.600 -0.167 0.000 1.027 367 K CA 0.240 56.499 56.287 -0.047 0.000 1.054 367 K CB 0.569 33.062 32.500 -0.012 0.000 0.824 367 K HN 0.120 nan 8.250 nan 0.000 0.510 368 R N -0.550 119.771 120.500 -0.299 0.000 1.895 368 R HA 0.167 4.625 4.340 0.197 0.000 0.129 368 R C 1.657 177.545 176.300 -0.687 0.000 2.021 368 R CA -0.344 55.401 56.100 -0.592 0.000 1.709 368 R CB -0.330 29.404 30.300 -0.944 0.000 1.397 368 R HN 0.113 nan 8.270 nan 0.000 0.484 369 W N 1.180 122.110 121.300 -0.617 0.000 2.350 369 W HA -0.071 4.708 4.660 0.199 0.000 0.289 369 W C 1.904 178.045 176.519 -0.630 0.000 1.215 369 W CA 1.295 58.244 57.345 -0.661 0.000 1.236 369 W CB -0.758 28.241 29.460 -0.768 0.000 1.130 369 W HN 0.542 nan 8.180 nan 0.000 0.541 370 G N 0.642 109.034 108.800 -0.680 0.000 2.450 370 G HA2 -0.250 3.828 3.960 0.197 0.000 0.220 370 G HA3 -0.250 3.828 3.960 0.197 0.000 0.220 370 G C 1.717 176.616 174.900 -0.001 0.000 1.130 370 G CA 0.562 45.549 45.100 -0.188 0.000 0.760 370 G HN 0.043 nan 8.290 nan 0.000 0.557 371 R N 0.136 120.566 120.500 -0.118 0.000 2.081 371 R HA -0.029 4.429 4.340 0.197 0.000 0.235 371 R C 2.630 178.881 176.300 -0.081 0.000 1.131 371 R CA 1.110 57.160 56.100 -0.084 0.000 0.960 371 R CB -1.390 28.827 30.300 -0.138 0.000 0.856 371 R HN 0.444 nan 8.270 nan 0.000 0.436 372 C N -1.244 117.960 119.300 -0.160 0.000 2.453 372 C HA -0.063 4.515 4.460 0.197 0.000 0.277 372 C C 2.487 177.386 174.990 -0.152 0.000 1.262 372 C CA -0.113 58.771 59.018 -0.223 0.000 1.718 372 C CB -1.231 26.279 27.740 -0.383 0.000 2.031 372 C HN 0.559 nan 8.230 nan 0.000 0.480 373 W N 1.377 122.689 121.300 0.020 0.000 2.392 373 W HA -0.088 4.691 4.660 0.198 0.000 0.279 373 W C 2.079 178.664 176.519 0.110 0.000 1.225 373 W CA 0.711 58.101 57.345 0.075 0.000 1.233 373 W CB -0.456 29.089 29.460 0.142 0.000 1.122 373 W HN 0.348 nan 8.180 nan 0.000 0.561 374 D N -0.000 120.567 120.400 0.278 0.000 2.104 374 D HA -0.177 4.581 4.640 0.197 0.000 0.194 374 D C 2.248 178.643 176.300 0.159 0.000 0.994 374 D CA 1.574 55.694 54.000 0.201 0.000 0.830 374 D CB -0.770 40.105 40.800 0.125 0.000 0.959 374 D HN 0.001 nan 8.370 nan 0.000 0.452 375 V N 1.058 121.032 119.914 0.101 0.000 2.295 375 V HA -0.207 4.031 4.120 0.197 0.000 0.246 375 V C 2.544 178.717 176.094 0.131 0.000 1.049 375 V CA 1.109 63.452 62.300 0.072 0.000 1.024 375 V CB -0.355 31.471 31.823 0.005 0.000 0.648 375 V HN 0.172 nan 8.190 nan 0.000 0.447 376 I N 0.005 120.688 120.570 0.188 0.000 2.179 376 I HA -0.243 4.045 4.170 0.197 0.000 0.242 376 I C 2.568 178.902 176.117 0.361 0.000 1.088 376 I CA 1.920 63.402 61.300 0.303 0.000 1.357 376 I CB -0.601 37.615 38.000 0.360 0.000 1.051 376 I HN 0.310 nan 8.210 nan 0.000 0.409 377 T N -0.007 114.790 114.554 0.406 0.000 2.746 377 T HA -0.151 4.317 4.350 0.197 0.000 0.267 377 T C 1.828 176.647 174.700 0.198 0.000 1.039 377 T CA 1.140 63.479 62.100 0.397 0.000 1.142 377 T CB -0.155 68.969 68.868 0.427 0.000 0.866 377 T HN 0.267 nan 8.240 nan 0.000 0.444 378 E N 1.301 121.595 120.200 0.157 0.000 2.106 378 E HA -0.040 4.428 4.350 0.197 0.000 0.192 378 E C 2.072 178.703 176.600 0.051 0.000 0.984 378 E CA 0.874 57.325 56.400 0.085 0.000 0.806 378 E CB -0.491 29.251 29.700 0.070 0.000 0.750 378 E HN 0.597 nan 8.360 nan 0.000 0.458 379 N N 0.059 118.799 118.700 0.067 0.000 2.120 379 N HA -0.135 4.723 4.740 0.197 0.000 0.188 379 N C 1.937 177.430 175.510 -0.029 0.000 1.024 379 N CA 1.268 54.334 53.050 0.026 0.000 0.852 379 N CB 0.048 38.565 38.487 0.050 0.000 1.003 379 N HN -0.067 nan 8.380 nan 0.000 0.424 380 V N 1.445 121.344 119.914 -0.025 0.000 2.343 380 V HA -0.192 4.046 4.120 0.197 0.000 0.247 380 V C 2.140 178.142 176.094 -0.153 0.000 1.051 380 V CA 1.394 63.593 62.300 -0.167 0.000 1.036 380 V CB -0.561 31.136 31.823 -0.210 0.000 0.654 380 V HN 0.325 nan 8.190 nan 0.000 0.451 381 L N 0.051 121.224 121.223 -0.083 0.000 2.131 381 L HA -0.174 4.284 4.340 0.197 0.000 0.210 381 L C 1.717 178.552 176.870 -0.059 0.000 1.092 381 L CA 1.786 56.586 54.840 -0.066 0.000 0.759 381 L CB -0.550 41.498 42.059 -0.019 0.000 0.903 381 L HN 0.447 nan 8.230 nan 0.000 0.435 382 N N -0.808 117.861 118.700 -0.051 0.000 2.268 382 N HA -0.034 4.824 4.740 0.197 0.000 0.204 382 N C -0.217 175.254 175.510 -0.065 0.000 1.124 382 N CA -0.064 52.958 53.050 -0.046 0.000 0.838 382 N CB 0.260 38.730 38.487 -0.029 0.000 0.994 382 N HN 0.089 nan 8.380 nan 0.000 0.489 383 D N 1.013 121.354 120.400 -0.098 0.000 2.751 383 D HA -0.205 4.553 4.640 0.197 0.000 0.233 383 D C -0.659 175.576 176.300 -0.108 0.000 1.149 383 D CA 0.650 54.577 54.000 -0.122 0.000 0.682 383 D CB -0.664 40.077 40.800 -0.099 0.000 1.068 383 D HN 0.336 nan 8.370 nan 0.000 0.429 384 R N 0.456 120.899 120.500 -0.096 0.000 4.071 384 R HA 0.203 4.661 4.340 0.197 0.000 0.220 384 R C 1.316 177.555 176.300 -0.102 0.000 1.614 384 R CA -0.470 55.583 56.100 -0.079 0.000 1.505 384 R CB 0.234 30.506 30.300 -0.047 0.000 1.384 384 R HN 0.195 nan 8.270 nan 0.000 0.758 385 M N 1.000 120.514 119.600 -0.143 0.000 2.476 385 M HA -0.103 4.496 4.480 0.197 0.000 0.262 385 M C 1.284 177.493 176.300 -0.151 0.000 1.079 385 M CA 1.144 56.328 55.300 -0.193 0.000 1.104 385 M CB -0.530 31.923 32.600 -0.245 0.000 1.409 385 M HN 0.365 nan 8.290 nan 0.000 0.467 386 D N 0.403 120.736 120.400 -0.111 0.000 2.218 386 D HA -0.177 4.581 4.640 0.197 0.000 0.204 386 D C 1.788 178.037 176.300 -0.085 0.000 0.976 386 D CA 1.035 54.976 54.000 -0.098 0.000 0.853 386 D CB -0.655 40.102 40.800 -0.072 0.000 0.939 386 D HN 0.372 nan 8.370 nan 0.000 0.481 387 L N 0.817 122.008 121.223 -0.053 0.000 2.554 387 L HA 0.035 4.493 4.340 0.197 0.000 0.226 387 L C 1.823 178.732 176.870 0.066 0.000 1.137 387 L CA 0.163 55.009 54.840 0.009 0.000 0.863 387 L CB 0.269 42.340 42.059 0.019 0.000 0.985 387 L HN 0.031 nan 8.230 nan 0.000 0.451 388 V N -5.585 114.301 119.914 -0.046 0.000 3.271 388 V HA 0.329 4.567 4.120 0.197 0.000 0.327 388 V C 0.455 176.178 176.094 -0.617 0.000 1.389 388 V CA -0.268 61.963 62.300 -0.116 0.000 1.156 388 V CB 0.175 32.084 31.823 0.144 0.000 1.103 388 V HN 0.149 nan 8.190 nan 0.000 0.453 389 S N 2.641 118.016 115.700 -0.541 0.000 2.526 389 S HA 0.724 5.312 4.470 0.197 0.000 0.293 389 S C -2.862 171.421 174.600 -0.528 0.000 1.092 389 S CA -0.905 56.895 58.200 -0.666 0.000 0.980 389 S CB 2.580 65.537 63.200 -0.407 0.000 1.048 389 S HN 0.418 nan 8.310 nan 0.000 0.483 390 P HA 0.439 nan 4.420 nan 0.000 0.282 390 P C -0.670 176.527 177.300 -0.171 0.000 1.259 390 P CA -0.444 62.434 63.100 -0.369 0.000 0.826 390 P CB 1.032 32.207 31.700 -0.875 0.000 1.064 391 E N -1.086 119.094 120.200 -0.033 0.000 2.714 391 E HA 0.172 4.640 4.350 0.197 0.000 0.219 391 E C 0.167 176.810 176.600 0.071 0.000 0.979 391 E CA -0.018 56.387 56.400 0.009 0.000 1.092 391 E CB 0.971 30.670 29.700 -0.001 0.000 1.049 391 E HN 0.395 nan 8.360 nan 0.000 0.487 392 T N -0.590 114.051 114.554 0.146 0.000 2.681 392 T HA 0.536 5.004 4.350 0.197 0.000 0.296 392 T C -1.527 173.315 174.700 0.237 0.000 1.157 392 T CA -0.595 61.592 62.100 0.145 0.000 1.025 392 T CB 0.901 69.837 68.868 0.114 0.000 1.441 392 T HN -0.049 nan 8.240 nan 0.000 0.504 393 L N 2.414 123.632 121.223 -0.009 0.000 2.344 393 L HA 0.553 5.012 4.340 0.197 0.000 0.272 393 L C -1.976 174.675 176.870 -0.365 0.000 1.035 393 L CA -2.152 52.555 54.840 -0.221 0.000 0.807 393 L CB 1.496 43.286 42.059 -0.447 0.000 1.237 393 L HN 0.545 nan 8.230 nan 0.000 0.442 394 P HA 0.141 nan 4.420 nan 0.000 0.272 394 P C -0.911 176.097 177.300 -0.487 0.000 1.223 394 P CA -0.428 62.209 63.100 -0.772 0.000 0.784 394 P CB 0.649 31.662 31.700 -1.144 0.000 0.923 395 S N 0.305 115.798 115.700 -0.345 0.000 2.548 395 S HA 0.308 4.896 4.470 0.197 0.000 0.277 395 S C 0.128 174.578 174.600 -0.251 0.000 1.315 395 S CA -0.512 57.537 58.200 -0.251 0.000 1.050 395 S CB 0.323 63.401 63.200 -0.203 0.000 0.918 395 S HN 0.191 nan 8.310 nan 0.000 0.497 396 V N 2.179 121.976 119.914 -0.194 0.000 2.628 396 V HA 0.285 4.523 4.120 0.197 0.000 0.306 396 V C 0.415 176.464 176.094 -0.074 0.000 1.045 396 V CA -1.085 61.115 62.300 -0.166 0.000 0.905 396 V CB 1.677 33.395 31.823 -0.175 0.000 0.997 396 V HN 1.108 nan 8.190 nan 0.000 0.436 397 C N 4.202 123.482 119.300 -0.033 0.000 2.611 397 C HA 0.045 4.623 4.460 0.197 0.000 0.416 397 C C 1.864 176.852 174.990 -0.003 0.000 1.366 397 C CA -0.113 58.921 59.018 0.027 0.000 1.761 397 C CB -0.621 27.201 27.740 0.137 0.000 2.619 397 C HN 0.923 nan 8.230 nan 0.000 0.606 398 N N 3.067 121.704 118.700 -0.105 0.000 2.521 398 N HA -0.056 4.802 4.740 0.197 0.000 0.188 398 N C 0.983 176.627 175.510 0.223 0.000 1.146 398 N CA 0.622 53.673 53.050 0.002 0.000 0.893 398 N CB 0.128 38.525 38.487 -0.150 0.000 0.975 398 N HN 0.781 nan 8.380 nan 0.000 0.451 399 M N 0.059 119.832 119.600 0.290 0.000 2.969 399 M HA 0.054 4.652 4.480 0.197 0.000 0.234 399 M C 1.998 178.264 176.300 -0.056 0.000 1.409 399 M CA 1.142 56.558 55.300 0.193 0.000 1.314 399 M CB -0.619 32.167 32.600 0.310 0.000 1.130 399 M HN -0.018 nan 8.290 nan 0.000 0.558 400 S N -0.538 115.205 115.700 0.071 0.000 2.481 400 S HA -0.056 4.532 4.470 0.197 0.000 0.231 400 S C 0.611 175.176 174.600 -0.059 0.000 0.996 400 S CA 0.775 58.985 58.200 0.016 0.000 0.942 400 S CB -0.360 62.877 63.200 0.063 0.000 0.768 400 S HN 0.628 nan 8.310 nan 0.000 0.520 401 Q N -0.505 119.258 119.800 -0.063 0.000 2.493 401 Q HA -0.129 4.329 4.340 0.197 0.000 0.260 401 Q C -0.473 175.551 176.000 0.040 0.000 0.905 401 Q CA 1.000 56.799 55.803 -0.008 0.000 1.140 401 Q CB -2.615 26.132 28.738 0.014 0.000 1.435 401 Q HN 0.738 nan 8.270 nan 0.000 0.581 402 I N 0.259 120.807 120.570 -0.037 0.000 2.603 402 I HA 0.383 4.671 4.170 0.197 0.000 0.300 402 I C -2.106 173.871 176.117 -0.234 0.000 1.017 402 I CA -2.589 58.615 61.300 -0.160 0.000 1.098 402 I CB 1.816 39.623 38.000 -0.322 0.000 1.279 402 I HN -0.294 nan 8.210 nan 0.000 0.437 403 P HA 0.010 nan 4.420 nan 0.000 0.264 403 P C -0.818 176.439 177.300 -0.071 0.000 1.179 403 P CA 0.152 63.051 63.100 -0.335 0.000 0.763 403 P CB 0.307 31.715 31.700 -0.488 0.000 0.806 404 L N 3.484 124.665 121.223 -0.070 0.000 2.369 404 L HA 0.234 4.692 4.340 0.197 0.000 0.279 404 L C 0.738 177.631 176.870 0.039 0.000 1.108 404 L CA -0.080 54.776 54.840 0.026 0.000 0.852 404 L CB -0.180 41.868 42.059 -0.019 0.000 1.169 404 L HN 0.205 nan 8.230 nan 0.000 0.452 405 V N 0.611 120.594 119.914 0.115 0.000 3.155 405 V HA 1.102 5.340 4.120 0.197 0.000 0.313 405 V C 0.010 176.164 176.094 0.099 0.000 1.162 405 V CA -0.180 62.187 62.300 0.112 0.000 1.048 405 V CB 1.736 33.663 31.823 0.172 0.000 1.092 405 V HN 0.729 nan 8.190 nan 0.000 0.447 406 G N -0.723 108.136 108.800 0.098 0.000 2.650 406 G HA2 0.562 4.640 3.960 0.197 0.000 0.310 406 G HA3 0.562 4.640 3.960 0.197 0.000 0.310 406 G C -1.586 173.357 174.900 0.071 0.000 1.270 406 G CA -0.297 44.839 45.100 0.060 0.000 0.810 406 G HN 1.129 nan 8.290 nan 0.000 0.493 407 V N 3.079 122.970 119.914 -0.038 0.000 2.406 407 V HA 0.471 4.709 4.120 0.197 0.000 0.272 407 V C -1.639 174.325 176.094 -0.218 0.000 1.043 407 V CA -0.923 61.250 62.300 -0.211 0.000 0.915 407 V CB 1.311 33.000 31.823 -0.223 0.000 0.988 407 V HN 0.609 nan 8.190 nan 0.000 0.466 408 P HA 0.612 nan 4.420 nan 0.000 0.301 408 P C 0.378 177.506 177.300 -0.287 0.000 1.309 408 P CA 0.500 63.475 63.100 -0.208 0.000 0.782 408 P CB 1.616 33.131 31.700 -0.308 0.000 1.282 409 G N 0.357 109.035 108.800 -0.204 0.000 2.498 409 G HA2 -0.242 3.836 3.960 0.197 0.000 0.245 409 G HA3 -0.242 3.836 3.960 0.197 0.000 0.245 409 G C 0.488 175.317 174.900 -0.117 0.000 1.204 409 G CA 0.590 45.568 45.100 -0.203 0.000 0.933 409 G HN 0.416 nan 8.290 nan 0.000 0.574 410 D N 1.758 122.088 120.400 -0.116 0.000 2.219 410 D HA 0.091 4.849 4.640 0.197 0.000 0.205 410 D C 1.311 177.597 176.300 -0.023 0.000 0.970 410 D CA 1.812 55.775 54.000 -0.061 0.000 0.851 410 D CB -0.048 40.719 40.800 -0.054 0.000 0.943 410 D HN 0.633 nan 8.370 nan 0.000 0.488 411 D N -0.808 119.572 120.400 -0.033 0.000 2.886 411 D HA -0.022 4.736 4.640 0.197 0.000 0.355 411 D C -0.406 175.910 176.300 0.027 0.000 1.274 411 D CA -0.924 53.078 54.000 0.003 0.000 0.836 411 D CB -1.041 39.747 40.800 -0.020 0.000 1.109 411 D HN -0.001 nan 8.370 nan 0.000 0.488 412 W N 2.314 123.530 121.300 -0.141 0.000 2.484 412 W HA 0.170 4.948 4.660 0.196 0.000 0.337 412 W C -0.583 175.877 176.519 -0.098 0.000 1.214 412 W CA 0.504 57.763 57.345 -0.143 0.000 1.296 412 W CB 0.173 29.558 29.460 -0.125 0.000 1.174 412 W HN 0.262 nan 8.180 nan 0.000 0.564 413 N N 6.767 125.137 118.700 -0.551 0.000 2.578 413 N HA 0.382 5.240 4.740 0.197 0.000 0.282 413 N C -2.185 172.985 175.510 -0.566 0.000 1.119 413 N CA -0.611 52.078 53.050 -0.603 0.000 0.948 413 N CB 0.719 39.051 38.487 -0.258 0.000 1.546 413 N HN 0.487 nan 8.380 nan 0.000 0.525 414 I N 1.484 121.634 120.570 -0.701 0.000 2.569 414 I HA 0.497 4.786 4.170 0.197 0.000 0.290 414 I C -1.374 174.555 176.117 -0.313 0.000 1.088 414 I CA -0.461 60.611 61.300 -0.379 0.000 1.047 414 I CB 1.646 39.486 38.000 -0.268 0.000 1.237 414 I HN 0.569 nan 8.210 nan 0.000 0.421 415 E N 6.160 126.250 120.200 -0.184 0.000 2.263 415 E HA 0.523 4.991 4.350 0.197 0.000 0.268 415 E C -1.878 174.560 176.600 -0.270 0.000 0.884 415 E CA -0.671 55.547 56.400 -0.303 0.000 0.766 415 E CB 2.270 31.727 29.700 -0.405 0.000 1.196 415 E HN 0.401 nan 8.360 nan 0.000 0.416 416 V N 4.884 124.613 119.914 -0.308 0.000 2.427 416 V HA 0.384 4.622 4.120 0.197 0.000 0.286 416 V C -0.639 175.283 176.094 -0.286 0.000 1.034 416 V CA -0.488 61.729 62.300 -0.138 0.000 0.893 416 V CB 0.823 32.595 31.823 -0.086 0.000 0.982 416 V HN 0.567 nan 8.190 nan 0.000 0.452 417 F N 2.676 122.737 119.950 0.184 0.000 2.334 417 F HA 0.496 5.141 4.527 0.197 0.000 0.367 417 F C 0.867 176.844 175.800 0.295 0.000 1.115 417 F CA -0.019 58.111 58.000 0.217 0.000 1.116 417 F CB 1.257 40.392 39.000 0.225 0.000 1.230 417 F HN 0.421 nan 8.300 nan 0.000 0.484 418 S N 3.467 119.357 115.700 0.316 0.000 2.722 418 S HA 0.803 5.391 4.470 0.197 0.000 0.292 418 S C -1.206 173.533 174.600 0.232 0.000 1.135 418 S CA -0.653 57.701 58.200 0.256 0.000 1.003 418 S CB 1.951 65.283 63.200 0.219 0.000 1.067 418 S HN 0.487 nan 8.310 nan 0.000 0.546 419 L N 1.556 122.874 121.223 0.158 0.000 2.588 419 L HA 0.425 4.883 4.340 0.197 0.000 0.263 419 L C -1.363 175.614 176.870 0.180 0.000 0.935 419 L CA -0.098 54.847 54.840 0.175 0.000 0.891 419 L CB 1.792 43.969 42.059 0.196 0.000 1.318 419 L HN 0.658 nan 8.230 nan 0.000 0.409 420 E N 3.091 123.395 120.200 0.174 0.000 2.249 420 E HA 0.477 4.945 4.350 0.197 0.000 0.280 420 E C -1.389 175.397 176.600 0.309 0.000 1.016 420 E CA -0.465 56.057 56.400 0.205 0.000 0.830 420 E CB 1.224 30.999 29.700 0.124 0.000 1.081 420 E HN 0.581 nan 8.360 nan 0.000 0.395 421 H N 2.655 121.890 119.070 0.276 0.000 3.128 421 H HA 0.166 4.840 4.556 0.197 0.000 0.336 421 H C -0.891 174.621 175.328 0.307 0.000 1.026 421 H CA -0.597 55.620 56.048 0.282 0.000 1.376 421 H CB 0.406 30.338 29.762 0.283 0.000 1.882 421 H HN 0.418 nan 8.280 nan 0.000 0.479 422 N N 3.711 122.253 118.700 -0.263 0.000 2.716 422 N HA -0.169 4.689 4.740 0.197 0.000 0.250 422 N C 0.937 176.447 175.510 -0.001 0.000 1.033 422 N CA 1.996 54.941 53.050 -0.175 0.000 0.727 422 N CB -1.263 37.075 38.487 -0.248 0.000 0.950 422 N HN 1.297 nan 8.380 nan 0.000 0.541 423 G N -1.066 107.751 108.800 0.029 0.000 2.147 423 G HA2 -0.355 3.723 3.960 0.197 0.000 0.244 423 G HA3 -0.355 3.723 3.960 0.197 0.000 0.244 423 G C 0.015 174.926 174.900 0.019 0.000 1.005 423 G CA 0.633 45.749 45.100 0.027 0.000 0.713 423 G HN 0.795 nan 8.290 nan 0.000 0.515 424 R N -0.968 119.559 120.500 0.046 0.000 2.725 424 R HA 0.717 5.175 4.340 0.197 0.000 0.277 424 R C -1.167 175.049 176.300 -0.140 0.000 0.987 424 R CA -1.110 54.930 56.100 -0.101 0.000 0.901 424 R CB 1.084 31.263 30.300 -0.201 0.000 1.207 424 R HN 0.321 nan 8.270 nan 0.000 0.463 425 L N 4.304 125.359 121.223 -0.281 0.000 2.265 425 L HA 0.439 4.897 4.340 0.197 0.000 0.289 425 L C -1.681 174.831 176.870 -0.596 0.000 1.033 425 L CA -0.113 54.553 54.840 -0.291 0.000 0.814 425 L CB 0.693 42.620 42.059 -0.220 0.000 1.203 425 L HN 0.572 nan 8.230 nan 0.000 0.423 426 Y N 3.709 123.717 120.300 -0.486 0.000 2.487 426 Y HA 0.606 5.274 4.550 0.197 0.000 0.337 426 Y C -0.078 175.247 175.900 -0.958 0.000 1.076 426 Y CA -0.687 56.995 58.100 -0.697 0.000 1.115 426 Y CB 1.556 39.609 38.460 -0.678 0.000 1.235 426 Y HN 0.456 nan 8.280 nan 0.000 0.468 427 H N 2.254 121.007 119.070 -0.529 0.000 2.589 427 H HA 0.425 5.099 4.556 0.197 0.000 0.351 427 H C -1.530 173.394 175.328 -0.673 0.000 1.074 427 H CA -1.087 54.712 56.048 -0.416 0.000 1.203 427 H CB 1.500 31.143 29.762 -0.197 0.000 1.558 427 H HN 0.507 nan 8.280 nan 0.000 0.522 428 F N -0.717 119.380 119.950 0.244 0.000 2.577 428 F HA 0.383 5.028 4.527 0.196 0.000 0.318 428 F C 1.450 177.438 175.800 0.315 0.000 1.065 428 F CA -0.805 57.333 58.000 0.229 0.000 0.929 428 F CB 1.731 40.843 39.000 0.186 0.000 1.237 428 F HN 0.646 nan 8.300 nan 0.000 0.468 429 G N -0.244 108.848 108.800 0.486 0.000 2.985 429 G HA2 0.353 4.431 3.960 0.197 0.000 0.209 429 G HA3 0.353 4.431 3.960 0.197 0.000 0.209 429 G C -0.227 174.968 174.900 0.491 0.000 1.165 429 G CA 0.601 45.958 45.100 0.429 0.000 0.776 429 G HN 0.640 nan 8.290 nan 0.000 0.541 430 S N -2.106 113.835 115.700 0.403 0.000 2.611 430 S HA 0.362 4.950 4.470 0.197 0.000 0.268 430 S C 0.307 174.515 174.600 -0.653 0.000 1.156 430 S CA -0.614 57.557 58.200 -0.048 0.000 0.817 430 S CB 1.463 64.759 63.200 0.160 0.000 1.122 430 S HN -0.112 nan 8.310 nan 0.000 0.466 431 E N 0.715 120.185 120.200 -1.218 0.000 2.118 431 E HA -0.096 4.372 4.350 0.197 0.000 0.195 431 E C 2.037 178.462 176.600 -0.292 0.000 0.992 431 E CA 1.611 57.546 56.400 -0.774 0.000 0.804 431 E CB -0.456 28.964 29.700 -0.467 0.000 0.741 431 E HN 0.527 nan 8.360 nan 0.000 0.458 432 V N 1.880 121.492 119.914 -0.503 0.000 2.379 432 V HA -0.204 4.034 4.120 0.197 0.000 0.245 432 V C 1.975 177.926 176.094 -0.238 0.000 1.044 432 V CA 1.719 63.682 62.300 -0.562 0.000 1.036 432 V CB -0.462 30.151 31.823 -2.016 0.000 0.664 432 V HN 0.116 nan 8.190 nan 0.000 0.453 433 D N 0.064 120.345 120.400 -0.198 0.000 2.123 433 D HA -0.211 4.547 4.640 0.197 0.000 0.196 433 D C 2.304 178.368 176.300 -0.394 0.000 0.992 433 D CA 1.589 55.587 54.000 -0.004 0.000 0.833 433 D CB -0.129 40.844 40.800 0.288 0.000 0.954 433 D HN 0.359 nan 8.370 nan 0.000 0.455 434 R N -0.232 119.974 120.500 -0.491 0.000 2.081 434 R HA -0.179 4.279 4.340 0.197 0.000 0.235 434 R C 2.270 178.374 176.300 -0.325 0.000 1.131 434 R CA 1.413 57.030 56.100 -0.805 0.000 0.960 434 R CB -0.459 29.692 30.300 -0.249 0.000 0.856 434 R HN 0.228 nan 8.270 nan 0.000 0.436 435 W N 0.492 121.649 121.300 -0.239 0.000 2.338 435 W HA -0.207 4.571 4.660 0.196 0.000 0.304 435 W C 1.660 178.149 176.519 -0.051 0.000 1.212 435 W CA 1.515 58.805 57.345 -0.091 0.000 1.264 435 W CB -0.315 29.177 29.460 0.055 0.000 1.142 435 W HN -0.112 nan 8.180 nan 0.000 0.512 436 V N 0.830 120.716 119.914 -0.046 0.000 2.343 436 V HA -0.319 3.919 4.120 0.197 0.000 0.247 436 V C 2.086 178.016 176.094 -0.273 0.000 1.051 436 V CA 2.132 64.308 62.300 -0.206 0.000 1.036 436 V CB -1.323 30.507 31.823 0.012 0.000 0.654 436 V HN 0.294 nan 8.190 nan 0.000 0.451 437 F N 0.857 120.498 119.950 -0.515 0.000 2.095 437 F HA -0.264 4.381 4.527 0.196 0.000 0.298 437 F C 2.553 178.185 175.800 -0.281 0.000 1.104 437 F CA 2.045 59.768 58.000 -0.462 0.000 1.232 437 F CB -0.152 38.467 39.000 -0.635 0.000 0.987 437 F HN 0.150 nan 8.300 nan 0.000 0.475 438 Q N -0.538 119.208 119.800 -0.091 0.000 2.364 438 Q HA -0.180 4.278 4.340 0.197 0.000 0.207 438 Q C 1.982 177.834 176.000 -0.246 0.000 0.970 438 Q CA 0.780 56.511 55.803 -0.121 0.000 0.888 438 Q CB -0.104 28.584 28.738 -0.083 0.000 0.951 438 Q HN 0.449 nan 8.270 nan 0.000 0.469 439 Q N 0.314 119.892 119.800 -0.371 0.000 2.172 439 Q HA -0.071 4.387 4.340 0.197 0.000 0.200 439 Q C 0.266 176.134 176.000 -0.220 0.000 0.964 439 Q CA 1.074 56.663 55.803 -0.357 0.000 0.855 439 Q CB 0.271 28.710 28.738 -0.499 0.000 0.918 439 Q HN 0.169 nan 8.270 nan 0.000 0.444 440 D N -1.603 118.680 120.400 -0.195 0.000 2.978 440 D HA 0.187 4.945 4.640 0.197 0.000 0.268 440 D C -2.223 173.887 176.300 -0.317 0.000 1.252 440 D CA -1.600 52.275 54.000 -0.207 0.000 0.771 440 D CB 0.799 41.490 40.800 -0.181 0.000 1.361 440 D HN -0.157 nan 8.370 nan 0.000 0.558 441 P HA -0.089 nan 4.420 nan 0.000 0.220 441 P C 1.601 178.681 177.300 -0.367 0.000 1.148 441 P CA 0.454 63.179 63.100 -0.624 0.000 0.803 441 P CB 0.500 31.876 31.700 -0.540 0.000 0.782 442 V N -0.314 119.460 119.914 -0.232 0.000 2.720 442 V HA -0.234 4.004 4.120 0.197 0.000 0.256 442 V C 2.588 178.530 176.094 -0.254 0.000 1.082 442 V CA 1.715 63.919 62.300 -0.160 0.000 1.101 442 V CB -1.219 30.536 31.823 -0.114 0.000 0.693 442 V HN 0.127 nan 8.190 nan 0.000 0.479 443 Q N -0.532 118.983 119.800 -0.475 0.000 2.167 443 Q HA -0.140 4.318 4.340 0.197 0.000 0.202 443 Q C 1.635 177.231 176.000 -0.673 0.000 0.970 443 Q CA 1.987 57.360 55.803 -0.716 0.000 0.855 443 Q CB -0.096 27.931 28.738 -1.184 0.000 0.911 443 Q HN 0.802 nan 8.270 nan 0.000 0.438 444 Y N -1.392 118.808 120.300 -0.166 0.000 2.452 444 Y HA 0.119 4.787 4.550 0.196 0.000 0.262 444 Y C 2.003 178.016 175.900 0.189 0.000 1.089 444 Y CA 0.055 58.150 58.100 -0.007 0.000 1.262 444 Y CB 0.065 38.455 38.460 -0.118 0.000 1.236 444 Y HN 0.150 nan 8.280 nan 0.000 0.512 445 Q N 0.477 120.390 119.800 0.188 0.000 2.170 445 Q HA -0.142 4.316 4.340 0.197 0.000 0.203 445 Q C 0.417 176.758 176.000 0.569 0.000 0.976 445 Q CA 1.692 57.767 55.803 0.453 0.000 0.858 445 Q CB -0.327 28.654 28.738 0.404 0.000 0.907 445 Q HN 0.293 nan 8.270 nan 0.000 0.433 446 N N 0.295 119.222 118.700 0.378 0.000 2.235 446 N HA 0.012 4.870 4.740 0.197 0.000 0.209 446 N C -0.522 175.165 175.510 0.296 0.000 1.122 446 N CA 0.044 53.278 53.050 0.307 0.000 0.845 446 N CB 0.104 38.709 38.487 0.197 0.000 1.004 446 N HN 0.357 nan 8.380 nan 0.000 0.499 447 H N 1.256 120.515 119.070 0.316 0.000 2.732 447 H HA 0.130 4.804 4.556 0.197 0.000 0.351 447 H C -0.378 175.121 175.328 0.285 0.000 1.090 447 H CA 0.310 56.541 56.048 0.304 0.000 1.431 447 H CB 0.801 30.804 29.762 0.401 0.000 1.447 447 H HN -0.134 nan 8.280 nan 0.000 0.582 448 M N 4.999 124.346 119.600 -0.421 0.000 2.114 448 M HA 0.079 4.677 4.480 0.197 0.000 0.332 448 M C 0.149 176.291 176.300 -0.263 0.000 1.014 448 M CA -0.962 54.212 55.300 -0.211 0.000 0.956 448 M CB 0.872 33.398 32.600 -0.124 0.000 1.551 448 M HN 0.662 nan 8.290 nan 0.000 0.427 449 N N 2.456 121.167 118.700 0.019 0.000 2.317 449 N HA 0.147 5.005 4.740 0.197 0.000 0.245 449 N C 0.715 176.265 175.510 0.068 0.000 1.294 449 N CA -0.322 52.799 53.050 0.118 0.000 0.924 449 N CB 0.985 39.553 38.487 0.135 0.000 1.186 449 N HN 0.774 nan 8.380 nan 0.000 0.495 450 I N -0.078 120.554 120.570 0.104 0.000 2.361 450 I HA -0.212 4.076 4.170 0.197 0.000 0.251 450 I C 1.245 177.381 176.117 0.032 0.000 1.133 450 I CA 0.980 62.341 61.300 0.102 0.000 1.413 450 I CB 0.100 38.203 38.000 0.171 0.000 1.073 450 I HN 0.418 nan 8.210 nan 0.000 0.424 451 V N 0.810 120.718 119.914 -0.010 0.000 2.453 451 V HA -0.227 4.011 4.120 0.197 0.000 0.247 451 V C 2.039 178.164 176.094 0.052 0.000 1.048 451 V CA 1.773 64.065 62.300 -0.013 0.000 1.049 451 V CB -0.812 30.958 31.823 -0.087 0.000 0.672 451 V HN 0.410 nan 8.190 nan 0.000 0.457 452 D N 0.464 120.874 120.400 0.017 0.000 2.116 452 D HA -0.193 4.565 4.640 0.197 0.000 0.193 452 D C 2.374 178.677 176.300 0.004 0.000 0.998 452 D CA 1.450 55.449 54.000 -0.001 0.000 0.836 452 D CB -0.238 40.547 40.800 -0.025 0.000 0.951 452 D HN 0.421 nan 8.370 nan 0.000 0.449 453 R N -0.443 120.059 120.500 0.003 0.000 2.075 453 R HA -0.090 4.368 4.340 0.197 0.000 0.232 453 R C 2.340 178.625 176.300 -0.025 0.000 1.126 453 R CA 0.621 56.701 56.100 -0.033 0.000 0.963 453 R CB -0.501 29.757 30.300 -0.071 0.000 0.858 453 R HN 0.154 nan 8.270 nan 0.000 0.435 454 F N 1.561 121.420 119.950 -0.152 0.000 2.095 454 F HA -0.168 4.477 4.527 0.197 0.000 0.298 454 F C 1.853 177.599 175.800 -0.091 0.000 1.104 454 F CA 1.512 59.433 58.000 -0.133 0.000 1.232 454 F CB -0.101 38.839 39.000 -0.099 0.000 0.987 454 F HN -0.092 nan 8.300 nan 0.000 0.475 455 L N -0.656 120.611 121.223 0.072 0.000 2.313 455 L HA -0.025 4.433 4.340 0.197 0.000 0.214 455 L C 2.237 179.062 176.870 -0.074 0.000 1.119 455 L CA 0.785 55.612 54.840 -0.022 0.000 0.809 455 L CB -0.766 41.311 42.059 0.031 0.000 0.933 455 L HN 0.191 nan 8.230 nan 0.000 0.449 456 A N -0.555 122.226 122.820 -0.066 0.000 2.307 456 A HA 0.386 4.824 4.320 0.197 0.000 0.218 456 A C 1.668 179.202 177.584 -0.085 0.000 1.228 456 A CA 0.603 52.601 52.037 -0.066 0.000 0.857 456 A CB -0.265 18.708 19.000 -0.046 0.000 0.897 456 A HN 0.469 nan 8.150 nan 0.000 0.495 457 G N -0.945 107.776 108.800 -0.132 0.000 2.157 457 G HA2 -0.311 3.767 3.960 0.197 0.000 0.248 457 G HA3 -0.311 3.767 3.960 0.197 0.000 0.248 457 G C 0.728 175.560 174.900 -0.114 0.000 0.979 457 G CA 0.567 45.587 45.100 -0.134 0.000 0.650 457 G HN 0.539 nan 8.290 nan 0.000 0.529 458 Q N -0.664 119.065 119.800 -0.119 0.000 2.432 458 Q HA 0.315 4.773 4.340 0.197 0.000 0.205 458 Q C 0.947 176.851 176.000 -0.160 0.000 0.945 458 Q CA 0.561 56.304 55.803 -0.100 0.000 0.924 458 Q CB 0.429 29.115 28.738 -0.087 0.000 1.016 458 Q HN 0.671 nan 8.270 nan 0.000 0.503 459 I N 1.979 122.419 120.570 -0.217 0.000 2.359 459 I HA 0.188 4.476 4.170 0.197 0.000 0.284 459 I C -0.618 175.439 176.117 -0.101 0.000 1.018 459 I CA -0.544 60.636 61.300 -0.201 0.000 1.173 459 I CB 1.111 39.002 38.000 -0.181 0.000 1.326 459 I HN -0.061 nan 8.210 nan 0.000 0.462 460 Q N 7.312 127.106 119.800 -0.010 0.000 2.333 460 Q HA 0.517 4.975 4.340 0.197 0.000 0.267 460 Q C -2.269 173.762 176.000 0.051 0.000 1.012 460 Q CA -1.717 54.083 55.803 -0.004 0.000 0.824 460 Q CB 2.370 31.106 28.738 -0.003 0.000 1.290 460 Q HN 0.390 nan 8.270 nan 0.000 0.449 461 P HA 0.179 nan 4.420 nan 0.000 0.274 461 P C -0.337 176.949 177.300 -0.023 0.000 1.237 461 P CA -0.404 62.697 63.100 0.001 0.000 0.793 461 P CB 0.813 32.526 31.700 0.022 0.000 0.977 462 M N 2.234 121.750 119.600 -0.140 0.000 3.596 462 M HA 0.093 4.691 4.480 0.197 0.000 0.212 462 M C -0.453 175.805 176.300 -0.071 0.000 1.519 462 M CA 0.255 55.328 55.300 -0.379 0.000 1.670 462 M CB -1.138 31.096 32.600 -0.610 0.000 1.113 462 M HN 0.529 nan 8.290 nan 0.000 0.565 463 T N -1.825 112.869 114.554 0.233 0.000 2.812 463 T HA 0.306 4.774 4.350 0.197 0.000 0.294 463 T C 0.344 175.245 174.700 0.335 0.000 1.159 463 T CA -1.070 61.205 62.100 0.291 0.000 1.008 463 T CB 1.229 70.182 68.868 0.142 0.000 1.289 463 T HN 0.337 nan 8.240 nan 0.000 0.514 464 L N 0.840 122.180 121.223 0.194 0.000 2.046 464 L HA 0.081 4.539 4.340 0.197 0.000 0.208 464 L C 2.587 179.531 176.870 0.123 0.000 1.077 464 L CA 2.361 57.268 54.840 0.112 0.000 0.747 464 L CB -0.942 41.152 42.059 0.059 0.000 0.896 464 L HN 0.980 nan 8.230 nan 0.000 0.432 465 E N -1.027 119.238 120.200 0.108 0.000 2.110 465 E HA -0.175 4.293 4.350 0.197 0.000 0.193 465 E C 2.094 178.786 176.600 0.152 0.000 0.988 465 E CA 1.087 57.548 56.400 0.102 0.000 0.804 465 E CB -0.477 29.265 29.700 0.071 0.000 0.745 465 E HN 0.604 nan 8.360 nan 0.000 0.458 466 G N 0.545 109.449 108.800 0.174 0.000 2.422 466 G HA2 -0.251 3.827 3.960 0.197 0.000 0.218 466 G HA3 -0.251 3.827 3.960 0.197 0.000 0.218 466 G C 1.638 176.700 174.900 0.271 0.000 1.146 466 G CA 0.820 46.039 45.100 0.199 0.000 0.769 466 G HN 0.413 nan 8.290 nan 0.000 0.547 467 A N 0.522 123.520 122.820 0.297 0.000 1.930 467 A HA 0.141 4.579 4.320 0.197 0.000 0.217 467 A C 2.418 180.212 177.584 0.349 0.000 1.175 467 A CA 1.128 53.351 52.037 0.310 0.000 0.627 467 A CB -0.357 18.743 19.000 0.166 0.000 0.815 467 A HN 0.350 nan 8.150 nan 0.000 0.443 468 L N -0.630 120.767 121.223 0.290 0.000 2.046 468 L HA -0.185 4.273 4.340 0.197 0.000 0.208 468 L C 2.547 179.683 176.870 0.443 0.000 1.077 468 L CA 1.298 56.361 54.840 0.371 0.000 0.747 468 L CB -0.388 41.787 42.059 0.194 0.000 0.896 468 L HN 0.246 nan 8.230 nan 0.000 0.432 469 K N -0.534 120.060 120.400 0.324 0.000 2.097 469 K HA -0.212 4.227 4.320 0.197 0.000 0.205 469 K C 2.090 178.855 176.600 0.276 0.000 1.050 469 K CA 1.451 57.908 56.287 0.282 0.000 0.938 469 K CB -0.479 32.149 32.500 0.213 0.000 0.718 469 K HN 0.279 nan 8.250 nan 0.000 0.442 470 Y N 1.284 121.696 120.300 0.187 0.000 2.274 470 Y HA -0.107 4.561 4.550 0.197 0.000 0.290 470 Y C 2.024 178.017 175.900 0.155 0.000 1.145 470 Y CA 1.393 59.588 58.100 0.157 0.000 1.203 470 Y CB -0.139 38.420 38.460 0.165 0.000 0.984 470 Y HN -0.051 nan 8.280 nan 0.000 0.533 471 M N -0.744 118.995 119.600 0.231 0.000 2.630 471 M HA 0.070 4.668 4.480 0.197 0.000 0.254 471 M C 1.516 177.807 176.300 -0.014 0.000 1.092 471 M CA 1.299 56.679 55.300 0.133 0.000 1.087 471 M CB -0.086 32.705 32.600 0.319 0.000 1.453 471 M HN 0.541 nan 8.290 nan 0.000 0.509 472 G N 0.245 109.058 108.800 0.021 0.000 2.144 472 G HA2 -0.219 3.859 3.960 0.197 0.000 0.218 472 G HA3 -0.219 3.859 3.960 0.197 0.000 0.218 472 G C -0.155 174.787 174.900 0.070 0.000 0.988 472 G CA -0.721 44.361 45.100 -0.029 0.000 0.659 472 G HN 0.320 nan 8.290 nan 0.000 0.522 473 F N 1.076 121.250 119.950 0.373 0.000 2.578 473 F HA 0.376 5.021 4.527 0.196 0.000 0.376 473 F C 1.732 177.672 175.800 0.233 0.000 1.085 473 F CA 0.791 59.015 58.000 0.373 0.000 1.260 473 F CB 0.819 39.960 39.000 0.235 0.000 1.095 473 F HN 0.154 nan 8.300 nan 0.000 0.573 474 Q N 0.891 120.930 119.800 0.399 0.000 2.281 474 Q HA 0.160 4.618 4.340 0.197 0.000 0.215 474 Q C -0.071 176.053 176.000 0.206 0.000 0.867 474 Q CA 0.030 55.972 55.803 0.232 0.000 0.940 474 Q CB 0.722 29.553 28.738 0.156 0.000 1.111 474 Q HN 0.697 nan 8.270 nan 0.000 0.513 475 S N -1.565 114.283 115.700 0.246 0.000 2.567 475 S HA 0.221 4.809 4.470 0.197 0.000 0.270 475 S C 0.205 174.885 174.600 0.134 0.000 1.152 475 S CA -0.765 57.533 58.200 0.163 0.000 0.835 475 S CB 0.731 64.016 63.200 0.142 0.000 1.115 475 S HN 0.063 nan 8.310 nan 0.000 0.459 476 I N 1.767 122.379 120.570 0.070 0.000 2.264 476 I HA -0.049 4.239 4.170 0.197 0.000 0.248 476 I C 1.967 178.082 176.117 -0.003 0.000 1.111 476 I CA 1.935 63.242 61.300 0.011 0.000 1.382 476 I CB -0.513 37.487 38.000 -0.001 0.000 1.060 476 I HN 0.868 nan 8.210 nan 0.000 0.418 477 E N 0.478 120.704 120.200 0.043 0.000 2.265 477 E HA -0.211 4.257 4.350 0.197 0.000 0.196 477 E C 1.989 178.623 176.600 0.055 0.000 0.996 477 E CA 1.258 57.685 56.400 0.045 0.000 0.832 477 E CB -0.197 29.551 29.700 0.080 0.000 0.756 477 E HN 0.623 nan 8.360 nan 0.000 0.491 478 E N -0.297 119.975 120.200 0.120 0.000 2.299 478 E HA 0.018 4.486 4.350 0.197 0.000 0.193 478 E C 0.273 176.873 176.600 0.000 0.000 0.998 478 E CA 0.129 56.657 56.400 0.213 0.000 0.851 478 E CB 0.101 30.128 29.700 0.546 0.000 0.795 478 E HN 0.273 nan 8.360 nan 0.000 0.492 479 M N 0.953 120.391 119.600 -0.269 0.000 2.242 479 M HA 0.146 4.744 4.480 0.197 0.000 0.344 479 M C 0.716 176.757 176.300 -0.432 0.000 1.140 479 M CA -0.290 54.622 55.300 -0.647 0.000 1.160 479 M CB 0.922 33.079 32.600 -0.738 0.000 1.491 479 M HN -0.033 nan 8.290 nan 0.000 0.459 480 G N 2.581 111.075 108.800 -0.510 0.000 2.441 480 G HA2 0.316 4.394 3.960 0.197 0.000 0.243 480 G HA3 0.316 4.394 3.960 0.197 0.000 0.243 480 G C -0.643 174.010 174.900 -0.411 0.000 1.281 480 G CA -0.502 44.311 45.100 -0.478 0.000 0.854 480 G HN 0.794 nan 8.290 nan 0.000 0.560 481 K N 0.472 120.660 120.400 -0.354 0.000 2.433 481 K HA 0.501 4.939 4.320 0.197 0.000 0.252 481 K C -1.015 175.383 176.600 -0.336 0.000 1.015 481 K CA -1.010 55.092 56.287 -0.310 0.000 0.860 481 K CB 1.789 34.171 32.500 -0.196 0.000 1.359 481 K HN 0.356 nan 8.250 nan 0.000 0.452 482 D N 0.234 120.419 120.400 -0.359 0.000 2.493 482 D HA 0.067 4.825 4.640 0.197 0.000 0.240 482 D C 1.086 177.289 176.300 -0.161 0.000 1.142 482 D CA 0.479 54.314 54.000 -0.276 0.000 0.872 482 D CB 1.180 41.584 40.800 -0.659 0.000 1.173 482 D HN 0.643 nan 8.370 nan 0.000 0.467 483 A N 3.692 126.453 122.820 -0.097 0.000 1.978 483 A HA -0.210 4.228 4.320 0.197 0.000 0.220 483 A C 1.317 178.707 177.584 -0.323 0.000 1.170 483 A CA 1.491 53.369 52.037 -0.265 0.000 0.636 483 A CB -0.501 18.267 19.000 -0.386 0.000 0.810 483 A HN 0.833 nan 8.150 nan 0.000 0.448 484 H N -1.142 117.954 119.070 0.043 0.000 2.505 484 H HA 0.219 4.892 4.556 0.196 0.000 0.286 484 H C -0.486 174.868 175.328 0.042 0.000 1.072 484 H CA -0.069 56.025 56.048 0.076 0.000 1.141 484 H CB 0.378 30.250 29.762 0.183 0.000 1.550 484 H HN 0.302 nan 8.280 nan 0.000 0.547 485 D N 0.167 120.593 120.400 0.043 0.000 2.751 485 D HA -0.257 4.501 4.640 0.197 0.000 0.233 485 D C -0.261 176.137 176.300 0.163 0.000 1.149 485 D CA 0.957 54.995 54.000 0.064 0.000 0.682 485 D CB -1.645 39.208 40.800 0.089 0.000 1.068 485 D HN 0.532 nan 8.370 nan 0.000 0.429 486 F N -3.645 116.363 119.950 0.096 0.000 2.973 486 F HA -0.369 4.277 4.527 0.199 0.000 0.299 486 F C 1.915 177.453 175.800 -0.437 0.000 0.737 486 F CA 0.771 58.575 58.000 -0.327 0.000 1.151 486 F CB -1.836 36.994 39.000 -0.283 0.000 1.440 486 F HN 0.311 nan 8.300 nan 0.000 0.367 487 A N 0.739 123.558 122.820 -0.002 0.000 2.070 487 A HA -0.174 4.264 4.320 0.197 0.000 0.220 487 A C 1.873 179.451 177.584 -0.010 0.000 1.159 487 A CA 1.376 53.419 52.037 0.009 0.000 0.656 487 A CB -0.891 18.162 19.000 0.089 0.000 0.800 487 A HN 0.782 nan 8.150 nan 0.000 0.453 488 W N -1.065 120.253 121.300 0.031 0.000 2.421 488 W HA -0.009 4.769 4.660 0.196 0.000 0.270 488 W C 1.695 178.229 176.519 0.025 0.000 1.233 488 W CA 0.865 58.189 57.345 -0.035 0.000 1.226 488 W CB -1.042 28.361 29.460 -0.095 0.000 1.121 488 W HN 0.383 nan 8.180 nan 0.000 0.579 489 A N 1.630 124.245 122.820 -0.342 0.000 2.067 489 A HA -0.174 4.264 4.320 0.197 0.000 0.219 489 A C 1.685 179.242 177.584 -0.045 0.000 1.158 489 A CA 1.717 53.608 52.037 -0.243 0.000 0.661 489 A CB -0.764 17.934 19.000 -0.504 0.000 0.801 489 A HN 0.141 nan 8.150 nan 0.000 0.452 490 D N 0.228 120.604 120.400 -0.040 0.000 2.263 490 D HA -0.097 4.661 4.640 0.197 0.000 0.208 490 D C 1.398 177.717 176.300 0.031 0.000 0.971 490 D CA 0.927 54.925 54.000 -0.004 0.000 0.867 490 D CB -0.100 40.697 40.800 -0.005 0.000 0.929 490 D HN 0.480 nan 8.370 nan 0.000 0.492 491 K N -0.162 120.278 120.400 0.066 0.000 2.444 491 K HA 0.082 4.520 4.320 0.197 0.000 0.193 491 K C 0.768 177.419 176.600 0.086 0.000 1.024 491 K CA -0.023 56.305 56.287 0.069 0.000 1.077 491 K CB 0.519 33.062 32.500 0.072 0.000 0.833 491 K HN 0.127 nan 8.250 nan 0.000 0.517 492 C N 0.000 119.364 119.300 0.107 0.000 2.653 492 C HA 0.000 4.578 4.460 0.197 0.000 0.325 492 C CA 0.000 59.090 59.018 0.121 0.000 1.963 492 C CB 0.000 27.852 27.740 0.186 0.000 2.134 492 C HN 0.000 nan 8.230 nan 0.000 0.568