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 1g65_1_I DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKDC VAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGISGKPFIA GFDLIGCIDE KDFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.518 174.600 -0.137 0.000 1.055 -8 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 -8 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 -7 D N 4.172 124.503 120.400 -0.116 0.000 2.346 -7 D HA 0.272 4.912 4.640 -0.000 0.000 0.267 -7 D C -1.696 174.496 176.300 -0.180 0.000 1.320 -7 D CA -1.617 52.300 54.000 -0.140 0.000 0.951 -7 D CB 1.056 41.810 40.800 -0.077 0.000 1.079 -7 D HN 0.043 nan 8.370 nan 0.000 0.509 -6 P HA -0.200 nan 4.420 nan 0.000 0.216 -6 P C 0.985 178.211 177.300 -0.123 0.000 1.154 -6 P CA 1.258 64.150 63.100 -0.347 0.000 0.865 -6 P CB 0.057 31.169 31.700 -0.981 0.000 0.789 -5 S N -2.178 113.482 115.700 -0.066 0.000 2.547 -5 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 -5 S C 1.440 176.046 174.600 0.011 0.000 0.980 -5 S CA 0.823 59.045 58.200 0.038 0.000 0.941 -5 S CB -0.610 62.640 63.200 0.084 0.000 0.763 -5 S HN 0.045 nan 8.310 nan 0.000 0.532 -4 S N 0.116 115.800 115.700 -0.027 0.000 2.730 -4 S HA 0.435 4.905 4.470 -0.000 0.000 0.244 -4 S C 1.092 175.663 174.600 -0.048 0.000 1.022 -4 S CA -0.451 57.730 58.200 -0.031 0.000 1.014 -4 S CB -0.021 63.160 63.200 -0.032 0.000 0.963 -4 S HN 0.418 nan 8.310 nan 0.000 0.540 -3 I N 1.773 122.310 120.570 -0.054 0.000 2.277 -3 I HA -0.090 4.080 4.170 -0.000 0.000 0.243 -3 I C 1.586 177.657 176.117 -0.076 0.000 1.094 -3 I CA 1.254 62.516 61.300 -0.064 0.000 1.393 -3 I CB -0.212 37.749 38.000 -0.064 0.000 1.078 -3 I HN 0.272 nan 8.210 nan 0.000 0.417 -2 N N -0.039 118.616 118.700 -0.076 0.000 2.402 -2 N HA 0.189 4.929 4.740 -0.000 0.000 0.174 -2 N C 0.731 176.180 175.510 -0.103 0.000 1.027 -2 N CA 0.624 53.607 53.050 -0.111 0.000 0.891 -2 N CB 0.382 38.781 38.487 -0.146 0.000 1.016 -2 N HN 0.400 nan 8.380 nan 0.000 0.439 2 I N -2.329 118.267 120.570 0.043 0.000 3.006 2 I HA 0.913 5.083 4.170 -0.000 0.000 0.306 2 I C -1.238 174.891 176.117 0.020 0.000 1.250 2 I CA -1.454 59.858 61.300 0.020 0.000 0.996 2 I CB 2.248 40.245 38.000 -0.004 0.000 1.261 2 I HN 0.471 nan 8.210 nan 0.000 0.442 3 V N 3.480 123.398 119.914 0.006 0.000 3.012 3 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 3 V C -1.070 175.011 176.094 -0.021 0.000 1.166 3 V CA -0.674 61.629 62.300 0.005 0.000 0.974 3 V CB 2.402 34.245 31.823 0.033 0.000 1.040 3 V HN 0.694 nan 8.190 nan 0.000 0.428 4 V N 2.722 122.623 119.914 -0.021 0.000 2.969 4 V HA 0.967 5.087 4.120 -0.000 0.000 0.304 4 V C -0.997 175.090 176.094 -0.012 0.000 1.192 4 V CA 0.243 62.523 62.300 -0.034 0.000 0.962 4 V CB 2.068 33.854 31.823 -0.061 0.000 1.045 4 V HN 1.473 nan 8.190 nan 0.000 0.428 5 A N 7.229 130.045 122.820 -0.007 0.000 2.449 5 A HA 1.007 5.327 4.320 -0.000 0.000 0.302 5 A C -0.950 176.638 177.584 0.007 0.000 1.048 5 A CA -0.707 51.329 52.037 -0.001 0.000 0.708 5 A CB 2.008 21.003 19.000 -0.008 0.000 1.274 5 A HN 0.937 nan 8.150 nan 0.000 0.410 6 M N 0.735 120.350 119.600 0.024 0.000 2.691 6 M HA 0.586 5.066 4.480 -0.000 0.000 0.293 6 M C -0.247 176.089 176.300 0.060 0.000 1.259 6 M CA -0.649 54.677 55.300 0.044 0.000 0.827 6 M CB 2.717 35.393 32.600 0.128 0.000 1.753 6 M HN 0.789 nan 8.290 nan 0.000 0.465 7 T N -1.336 113.276 114.554 0.096 0.000 2.829 7 T HA 0.841 5.191 4.350 -0.000 0.000 0.280 7 T C -0.184 174.625 174.700 0.181 0.000 0.999 7 T CA -0.614 61.550 62.100 0.106 0.000 0.983 7 T CB 1.823 70.729 68.868 0.063 0.000 0.968 7 T HN 0.823 nan 8.240 nan 0.000 0.446 8 G N 1.135 110.010 108.800 0.125 0.000 3.211 8 G HA2 0.568 4.528 3.960 -0.000 0.000 0.167 8 G HA3 0.568 4.528 3.960 -0.000 0.000 0.167 8 G C -0.950 173.995 174.900 0.076 0.000 1.212 8 G CA -0.952 44.212 45.100 0.107 0.000 0.928 8 G HN 0.729 nan 8.290 nan 0.000 0.607 9 K N 1.567 121.999 120.400 0.053 0.000 2.250 9 K HA 0.324 4.644 4.320 -0.000 0.000 0.280 9 K C -0.536 176.090 176.600 0.044 0.000 1.098 9 K CA -0.224 56.088 56.287 0.042 0.000 0.916 9 K CB -0.253 32.264 32.500 0.028 0.000 1.209 9 K HN 0.409 nan 8.250 nan 0.000 0.461 10 D N 1.924 122.354 120.400 0.050 0.000 2.772 10 D HA -0.201 4.438 4.640 -0.000 0.000 0.233 10 D C -0.450 175.882 176.300 0.054 0.000 1.143 10 D CA 1.327 55.358 54.000 0.052 0.000 0.700 10 D CB -1.845 38.980 40.800 0.042 0.000 1.076 10 D HN 0.661 nan 8.370 nan 0.000 0.430 11 C N -3.092 116.244 119.300 0.060 0.000 3.295 11 C HA 0.876 5.336 4.460 -0.000 0.000 0.341 11 C C -0.232 174.795 174.990 0.061 0.000 1.418 11 C CA -0.478 58.573 59.018 0.055 0.000 1.240 11 C CB 2.182 29.949 27.740 0.045 0.000 1.562 11 C HN 0.365 nan 8.230 nan 0.000 0.457 12 V N -2.437 117.503 119.914 0.045 0.000 3.206 12 V HA 1.067 5.187 4.120 -0.000 0.000 0.305 12 V C -0.354 175.748 176.094 0.013 0.000 1.257 12 V CA -0.104 62.219 62.300 0.039 0.000 1.057 12 V CB 1.060 32.905 31.823 0.036 0.000 1.075 12 V HN 2.586 nan 8.190 nan 0.000 0.443 13 A N 1.456 124.285 122.820 0.014 0.000 2.549 13 A HA 0.954 5.274 4.320 -0.000 0.000 0.297 13 A C -1.387 176.197 177.584 -0.001 0.000 1.061 13 A CA -0.462 51.581 52.037 0.011 0.000 0.690 13 A CB 1.824 20.862 19.000 0.064 0.000 1.287 13 A HN 1.875 nan 8.150 nan 0.000 0.402 14 I N 0.672 121.241 120.570 -0.003 0.000 2.692 14 I HA 0.751 4.921 4.170 -0.000 0.000 0.293 14 I C -0.455 175.704 176.117 0.070 0.000 1.200 14 I CA -0.371 60.934 61.300 0.007 0.000 1.036 14 I CB 1.872 39.848 38.000 -0.039 0.000 1.258 14 I HN 1.156 nan 8.210 nan 0.000 0.421 15 A N 5.643 128.488 122.820 0.041 0.000 2.532 15 A HA 0.970 5.290 4.320 -0.000 0.000 0.290 15 A C -1.105 176.486 177.584 0.011 0.000 1.143 15 A CA -0.273 51.782 52.037 0.030 0.000 0.728 15 A CB 1.410 20.401 19.000 -0.014 0.000 1.317 15 A HN 1.230 nan 8.150 nan 0.000 0.414 16 C N -0.203 119.092 119.300 -0.009 0.000 3.321 16 C HA 0.830 5.290 4.460 -0.000 0.000 0.329 16 C C -1.497 173.490 174.990 -0.006 0.000 1.394 16 C CA -0.359 58.657 59.018 -0.005 0.000 1.291 16 C CB 1.211 28.948 27.740 -0.004 0.000 1.606 16 C HN 1.075 nan 8.230 nan 0.000 0.463 17 D N 0.781 121.198 120.400 0.029 0.000 2.326 17 D HA 0.408 5.048 4.640 -0.000 0.000 0.251 17 D C 0.362 176.726 176.300 0.106 0.000 1.023 17 D CA -0.748 53.289 54.000 0.061 0.000 0.966 17 D CB 1.265 42.107 40.800 0.070 0.000 1.156 17 D HN 0.742 nan 8.370 nan 0.000 0.494 18 L N -0.694 120.622 121.223 0.155 0.000 2.628 18 L HA 0.217 4.557 4.340 -0.000 0.000 0.229 18 L C 1.424 178.482 176.870 0.314 0.000 1.137 18 L CA -0.385 54.586 54.840 0.219 0.000 0.909 18 L CB -0.232 41.952 42.059 0.209 0.000 1.137 18 L HN 0.198 nan 8.230 nan 0.000 0.470 19 R N 1.855 122.516 120.500 0.267 0.000 2.539 19 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 19 R C -1.034 175.335 176.300 0.114 0.000 1.077 19 R CA -0.224 56.009 56.100 0.222 0.000 1.097 19 R CB 1.001 31.323 30.300 0.037 0.000 1.018 19 R HN -0.023 nan 8.270 nan 0.000 0.483 20 L N 3.493 124.731 121.223 0.025 0.000 2.528 20 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 20 L C -1.256 175.523 176.870 -0.152 0.000 0.961 20 L CA -0.040 54.700 54.840 -0.168 0.000 0.866 20 L CB 1.433 43.293 42.059 -0.332 0.000 1.248 20 L HN 0.902 nan 8.230 nan 0.000 0.404 21 G N 1.649 110.335 108.800 -0.191 0.000 2.866 21 G HA2 0.497 4.457 3.960 -0.000 0.000 0.289 21 G HA3 0.497 4.457 3.960 -0.000 0.000 0.289 21 G C -1.567 173.250 174.900 -0.138 0.000 1.396 21 G CA -0.457 44.535 45.100 -0.180 0.000 0.848 21 G HN 0.444 nan 8.290 nan 0.000 0.515 22 S N 0.225 115.859 115.700 -0.111 0.000 2.532 22 S HA 0.469 4.939 4.470 -0.000 0.000 0.256 22 S C 0.480 175.031 174.600 -0.082 0.000 1.298 22 S CA -0.223 57.927 58.200 -0.084 0.000 1.166 22 S CB -0.236 62.930 63.200 -0.058 0.000 1.022 22 S HN 0.665 nan 8.310 nan 0.000 0.480 23 Q N 1.493 121.241 119.800 -0.087 0.000 1.748 23 Q HA -0.245 4.095 4.340 -0.000 0.000 0.350 23 Q C 1.656 177.598 176.000 -0.097 0.000 0.773 23 Q CA 2.406 58.161 55.803 -0.080 0.000 0.909 23 Q CB -2.341 26.361 28.738 -0.060 0.000 3.006 23 Q HN 0.896 nan 8.270 nan 0.000 0.690 24 S N 0.692 116.344 115.700 -0.080 0.000 2.436 24 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 24 S C 1.081 175.616 174.600 -0.108 0.000 1.014 24 S CA 0.747 58.895 58.200 -0.088 0.000 0.950 24 S CB -0.048 63.118 63.200 -0.056 0.000 0.784 24 S HN 0.345 nan 8.310 nan 0.000 0.504 25 L N 3.404 124.574 121.223 -0.089 0.000 2.433 25 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 25 L C 0.537 177.319 176.870 -0.147 0.000 1.128 25 L CA -0.119 54.675 54.840 -0.078 0.000 0.875 25 L CB -0.025 42.012 42.059 -0.036 0.000 1.171 25 L HN 0.231 nan 8.230 nan 0.000 0.463 26 G N 4.182 112.854 108.800 -0.215 0.000 2.380 26 G HA2 0.446 4.406 3.960 -0.000 0.000 0.262 26 G HA3 0.446 4.406 3.960 -0.000 0.000 0.262 26 G C 0.382 175.270 174.900 -0.020 0.000 1.243 26 G CA -0.334 44.473 45.100 -0.488 0.000 0.865 26 G HN 0.609 nan 8.290 nan 0.000 0.513 27 V N 1.556 121.495 119.914 0.042 0.000 2.911 27 V HA 0.228 4.348 4.120 -0.000 0.000 0.237 27 V C 1.230 177.496 176.094 0.288 0.000 1.156 27 V CA 1.126 63.521 62.300 0.159 0.000 1.180 27 V CB 0.746 32.598 31.823 0.050 0.000 0.932 27 V HN 0.636 nan 8.190 nan 0.000 0.483 28 S N 0.349 116.240 115.700 0.318 0.000 2.502 28 S HA 0.394 4.864 4.470 -0.000 0.000 0.304 28 S C 0.170 175.070 174.600 0.500 0.000 1.097 28 S CA -0.649 57.755 58.200 0.339 0.000 1.045 28 S CB 1.013 64.360 63.200 0.246 0.000 1.019 28 S HN 0.401 nan 8.310 nan 0.000 0.481 29 N N 3.104 122.006 118.700 0.336 0.000 2.270 29 N HA 0.137 4.877 4.740 -0.000 0.000 0.198 29 N C -0.287 175.348 175.510 0.209 0.000 1.117 29 N CA 0.174 53.368 53.050 0.240 0.000 0.845 29 N CB 0.429 38.791 38.487 -0.209 0.000 0.980 29 N HN 0.521 nan 8.380 nan 0.000 0.486 30 K N 0.316 120.861 120.400 0.242 0.000 2.934 30 K HA 0.174 4.494 4.320 -0.000 0.000 0.210 30 K C -0.954 175.807 176.600 0.268 0.000 1.122 30 K CA -0.315 56.103 56.287 0.217 0.000 1.033 30 K CB 0.296 32.891 32.500 0.158 0.000 0.779 30 K HN -0.043 nan 8.250 nan 0.000 0.459 31 F N 2.591 122.627 119.950 0.143 0.000 2.309 31 F HA 0.219 4.746 4.527 -0.000 0.000 0.366 31 F C 0.021 175.876 175.800 0.091 0.000 1.104 31 F CA -0.653 57.422 58.000 0.125 0.000 1.179 31 F CB 0.289 39.364 39.000 0.125 0.000 1.437 31 F HN -0.002 nan 8.300 nan 0.000 0.528 32 E N 4.755 124.798 120.200 -0.262 0.000 2.366 32 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 32 E C 0.136 176.414 176.600 -0.538 0.000 1.051 32 E CA -0.182 56.056 56.400 -0.272 0.000 0.884 32 E CB 1.035 30.631 29.700 -0.173 0.000 1.006 32 E HN 0.608 nan 8.360 nan 0.000 0.417 33 K N 1.548 121.696 120.400 -0.419 0.000 2.447 33 K HA 0.309 4.629 4.320 -0.000 0.000 0.205 33 K C -0.121 176.058 176.600 -0.702 0.000 1.059 33 K CA -0.053 55.943 56.287 -0.485 0.000 1.065 33 K CB 0.623 33.081 32.500 -0.071 0.000 0.885 33 K HN 0.365 nan 8.250 nan 0.000 0.545 34 I N 1.391 121.544 120.570 -0.695 0.000 2.377 34 I HA 0.377 4.547 4.170 -0.000 0.000 0.293 34 I C -0.647 175.049 176.117 -0.701 0.000 0.987 34 I CA -0.813 60.196 61.300 -0.484 0.000 1.185 34 I CB 0.920 38.830 38.000 -0.150 0.000 1.341 34 I HN -0.139 nan 8.210 nan 0.000 0.455 35 F N 3.713 123.630 119.950 -0.056 0.000 2.620 35 F HA 0.588 5.115 4.527 0.000 0.000 0.320 35 F C 0.078 175.583 175.800 -0.490 0.000 1.069 35 F CA -0.696 57.165 58.000 -0.232 0.000 0.953 35 F CB 1.758 40.600 39.000 -0.262 0.000 1.322 35 F HN 0.558 nan 8.300 nan 0.000 0.479 39 G N 2.017 110.711 108.800 -0.177 0.000 2.536 39 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.280 39 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.280 39 G C 0.561 175.517 174.900 0.095 0.000 1.152 39 G CA 0.657 45.771 45.100 0.022 0.000 0.970 39 G HN 1.294 nan 8.290 nan 0.000 0.549 40 H N 0.430 119.487 119.070 -0.021 0.000 2.517 40 H HA 0.567 5.123 4.556 -0.000 0.000 0.282 40 H C 0.319 175.685 175.328 0.063 0.000 1.023 40 H CA 0.561 56.642 56.048 0.054 0.000 1.169 40 H CB -0.464 29.353 29.762 0.092 0.000 1.454 40 H HN 0.491 nan 8.280 nan 0.000 0.556 41 V N 2.074 121.755 119.914 -0.389 0.000 2.417 41 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 41 V C -0.671 175.230 176.094 -0.322 0.000 1.024 41 V CA -0.579 61.544 62.300 -0.296 0.000 0.861 41 V CB 1.106 32.692 31.823 -0.394 0.000 0.985 41 V HN 0.077 nan 8.190 nan 0.000 0.436 42 F N 5.009 124.910 119.950 -0.082 0.000 2.458 42 F HA 0.746 5.273 4.527 0.000 0.000 0.330 42 F C -0.163 175.675 175.800 0.063 0.000 1.082 42 F CA -0.748 57.203 58.000 -0.081 0.000 0.995 42 F CB 1.812 40.714 39.000 -0.163 0.000 1.170 42 F HN 0.311 nan 8.300 nan 0.000 0.478 43 L N 2.207 123.575 121.223 0.242 0.000 2.439 43 L HA 0.820 5.160 4.340 -0.000 0.000 0.270 43 L C -0.618 176.416 176.870 0.272 0.000 0.972 43 L CA -0.064 54.986 54.840 0.349 0.000 0.836 43 L CB 1.712 44.098 42.059 0.545 0.000 1.255 43 L HN 0.608 nan 8.230 nan 0.000 0.404 44 G N 5.327 114.255 108.800 0.214 0.000 2.388 44 G HA2 0.723 4.683 3.960 -0.000 0.000 0.330 44 G HA3 0.723 4.683 3.960 -0.000 0.000 0.330 44 G C -1.140 173.878 174.900 0.198 0.000 1.142 44 G CA -0.513 44.658 45.100 0.118 0.000 0.908 44 G HN 0.593 nan 8.290 nan 0.000 0.473 45 I N 1.203 121.892 120.570 0.198 0.000 2.534 45 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 45 I C 0.144 176.384 176.117 0.205 0.000 1.077 45 I CA -0.777 60.668 61.300 0.241 0.000 1.051 45 I CB 2.706 40.902 38.000 0.328 0.000 1.234 45 I HN 0.615 nan 8.210 nan 0.000 0.425 46 T N 1.489 116.148 114.554 0.175 0.000 2.942 46 T HA 0.979 5.329 4.350 -0.000 0.000 0.289 46 T C 0.073 174.871 174.700 0.163 0.000 1.044 46 T CA -0.196 61.999 62.100 0.158 0.000 1.023 46 T CB 2.249 71.183 68.868 0.110 0.000 1.123 46 T HN 1.208 nan 8.240 nan 0.000 0.512 47 G N 0.466 109.356 108.800 0.149 0.000 2.250 47 G HA2 0.251 4.211 3.960 -0.000 0.000 0.252 47 G HA3 0.251 4.211 3.960 -0.000 0.000 0.252 47 G C -1.312 173.669 174.900 0.135 0.000 1.325 47 G CA -0.576 44.615 45.100 0.151 0.000 1.091 47 G HN 1.138 nan 8.290 nan 0.000 0.476 48 L N 2.027 123.347 121.223 0.162 0.000 2.530 48 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 48 L C 2.084 179.027 176.870 0.122 0.000 1.141 48 L CA 1.412 56.327 54.840 0.126 0.000 0.905 48 L CB 0.381 42.558 42.059 0.198 0.000 1.202 48 L HN 1.664 nan 8.230 nan 0.000 0.473 49 A N 3.647 126.499 122.820 0.052 0.000 1.927 49 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 49 A C 2.144 179.812 177.584 0.139 0.000 1.185 49 A CA 2.384 54.461 52.037 0.066 0.000 0.639 49 A CB -0.997 17.865 19.000 -0.230 0.000 0.820 49 A HN 0.868 nan 8.150 nan 0.000 0.451 50 T N -1.054 113.554 114.554 0.089 0.000 2.759 50 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 50 T C 1.506 176.252 174.700 0.077 0.000 1.042 50 T CA 2.021 64.174 62.100 0.089 0.000 1.140 50 T CB -0.535 68.378 68.868 0.075 0.000 0.864 50 T HN 0.495 nan 8.240 nan 0.000 0.455 51 D N 0.231 120.688 120.400 0.094 0.000 2.149 51 D HA 0.015 4.655 4.640 -0.000 0.000 0.201 51 D C 2.266 178.552 176.300 -0.024 0.000 0.972 51 D CA 0.545 54.554 54.000 0.016 0.000 0.835 51 D CB -0.537 40.335 40.800 0.121 0.000 0.966 51 D HN 0.269 nan 8.370 nan 0.000 0.476 52 V N 0.920 120.905 119.914 0.118 0.000 2.231 52 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 52 V C 2.459 178.624 176.094 0.117 0.000 1.054 52 V CA 2.181 64.600 62.300 0.198 0.000 1.015 52 V CB -0.840 31.212 31.823 0.382 0.000 0.638 52 V HN 0.253 nan 8.190 nan 0.000 0.444 53 T N -0.630 114.011 114.554 0.145 0.000 2.635 53 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 53 T C 1.919 176.557 174.700 -0.104 0.000 1.040 53 T CA 2.265 64.387 62.100 0.038 0.000 1.156 53 T CB -0.525 68.413 68.868 0.116 0.000 0.863 53 T HN 0.580 nan 8.240 nan 0.000 0.430 54 T N 2.444 116.925 114.554 -0.122 0.000 2.665 54 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 54 T C 1.923 176.398 174.700 -0.375 0.000 1.035 54 T CA 1.024 62.985 62.100 -0.231 0.000 1.151 54 T CB -0.482 68.229 68.868 -0.262 0.000 0.862 54 T HN 0.247 nan 8.240 nan 0.000 0.438 55 L N 1.098 122.055 121.223 -0.443 0.000 2.201 55 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 55 L C 2.611 179.273 176.870 -0.348 0.000 1.105 55 L CA 0.997 55.515 54.840 -0.537 0.000 0.775 55 L CB -0.625 41.202 42.059 -0.387 0.000 0.913 55 L HN 0.311 nan 8.230 nan 0.000 0.440 56 N N 0.796 119.351 118.700 -0.242 0.000 2.058 56 N HA -0.224 4.515 4.740 -0.000 0.000 0.191 56 N C 1.667 177.078 175.510 -0.166 0.000 1.037 56 N CA 1.727 54.624 53.050 -0.254 0.000 0.848 56 N CB -0.029 37.945 38.487 -0.856 0.000 1.021 56 N HN 0.260 nan 8.380 nan 0.000 0.422 57 E N -0.054 120.016 120.200 -0.216 0.000 2.070 57 E HA -0.277 4.073 4.350 -0.000 0.000 0.197 57 E C 2.028 178.533 176.600 -0.159 0.000 1.004 57 E CA 1.656 57.972 56.400 -0.140 0.000 0.805 57 E CB -0.294 29.331 29.700 -0.125 0.000 0.744 57 E HN 0.555 nan 8.360 nan 0.000 0.451 58 M N 0.073 119.478 119.600 -0.325 0.000 2.117 58 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 58 M C 1.680 177.737 176.300 -0.405 0.000 1.065 58 M CA 1.713 56.737 55.300 -0.459 0.000 1.114 58 M CB -0.120 32.066 32.600 -0.689 0.000 1.361 58 M HN 0.047 nan 8.290 nan 0.000 0.408 59 F N -0.288 119.547 119.950 -0.192 0.000 2.407 59 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 59 F C 2.636 178.081 175.800 -0.592 0.000 1.097 59 F CA 0.697 58.488 58.000 -0.348 0.000 1.422 59 F CB -0.292 38.523 39.000 -0.308 0.000 1.067 59 F HN 0.188 nan 8.300 nan 0.000 0.539 60 R N -0.345 120.061 120.500 -0.158 0.000 2.062 60 R HA -0.222 4.118 4.340 -0.000 0.000 0.231 60 R C 2.275 178.589 176.300 0.022 0.000 1.136 60 R CA 1.621 57.706 56.100 -0.024 0.000 0.948 60 R CB -0.732 29.635 30.300 0.112 0.000 0.845 60 R HN 0.262 nan 8.270 nan 0.000 0.430 61 Y N 1.686 121.931 120.300 -0.092 0.000 2.053 61 Y HA -0.274 4.276 4.550 -0.000 0.000 0.277 61 Y C 1.879 177.753 175.900 -0.043 0.000 1.159 61 Y CA 2.047 60.110 58.100 -0.063 0.000 1.125 61 Y CB -0.158 38.256 38.460 -0.077 0.000 0.969 61 Y HN -0.011 nan 8.280 nan 0.000 0.492 62 K N -0.827 119.760 120.400 0.311 0.000 2.103 62 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 62 K C 2.022 178.710 176.600 0.146 0.000 1.048 62 K CA 2.115 58.546 56.287 0.240 0.000 0.930 62 K CB -0.553 32.055 32.500 0.180 0.000 0.716 62 K HN 0.583 nan 8.250 nan 0.000 0.444 63 T N -0.350 114.212 114.554 0.014 0.000 2.821 63 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 63 T C 1.725 176.462 174.700 0.063 0.000 1.046 63 T CA 1.036 63.111 62.100 -0.042 0.000 1.139 63 T CB -0.231 68.486 68.868 -0.252 0.000 0.871 63 T HN 0.033 nan 8.240 nan 0.000 0.454 64 N N 1.802 120.521 118.700 0.031 0.000 2.025 64 N HA 0.031 4.771 4.740 -0.000 0.000 0.194 64 N C 1.949 177.476 175.510 0.029 0.000 1.044 64 N CA 1.234 54.293 53.050 0.016 0.000 0.851 64 N CB -0.761 37.705 38.487 -0.036 0.000 1.036 64 N HN 0.360 nan 8.380 nan 0.000 0.422 65 L N -0.274 120.959 121.223 0.016 0.000 2.013 65 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 65 L C 2.302 179.218 176.870 0.076 0.000 1.073 65 L CA 1.454 56.304 54.840 0.017 0.000 0.753 65 L CB -0.654 41.426 42.059 0.036 0.000 0.890 65 L HN 0.227 nan 8.230 nan 0.000 0.432 66 Y N 1.068 121.373 120.300 0.009 0.000 2.081 66 Y HA -0.382 4.168 4.550 -0.000 0.000 0.280 66 Y C 2.793 178.696 175.900 0.004 0.000 1.163 66 Y CA 2.195 60.305 58.100 0.016 0.000 1.135 66 Y CB -0.200 38.278 38.460 0.030 0.000 0.970 66 Y HN 0.001 nan 8.280 nan 0.000 0.498 67 K N 0.008 120.526 120.400 0.197 0.000 2.152 67 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 67 K C 1.978 178.565 176.600 -0.022 0.000 1.048 67 K CA 1.749 58.089 56.287 0.088 0.000 0.933 67 K CB -0.319 32.244 32.500 0.104 0.000 0.721 67 K HN 0.451 nan 8.250 nan 0.000 0.447 68 L N 0.346 121.554 121.223 -0.025 0.000 2.072 68 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 68 L C 2.308 179.135 176.870 -0.072 0.000 1.079 68 L CA 1.281 56.095 54.840 -0.044 0.000 0.752 68 L CB -0.245 41.791 42.059 -0.039 0.000 0.906 68 L HN 0.112 nan 8.230 nan 0.000 0.436 69 K N -0.186 120.153 120.400 -0.102 0.000 2.031 69 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 69 K C 1.916 178.413 176.600 -0.173 0.000 1.049 69 K CA 1.005 57.218 56.287 -0.123 0.000 0.939 69 K CB 0.003 32.431 32.500 -0.120 0.000 0.717 69 K HN 0.291 nan 8.250 nan 0.000 0.438 70 E N 0.790 120.813 120.200 -0.296 0.000 2.299 70 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 70 E C -0.233 176.264 176.600 -0.171 0.000 0.998 70 E CA 0.309 56.520 56.400 -0.315 0.000 0.851 70 E CB 0.181 29.487 29.700 -0.657 0.000 0.795 70 E HN 0.266 nan 8.360 nan 0.000 0.492 71 E N 0.478 120.605 120.200 -0.123 0.000 2.513 71 E HA -0.220 4.130 4.350 -0.000 0.000 0.257 71 E C -0.211 176.374 176.600 -0.025 0.000 1.098 71 E CA 0.585 56.951 56.400 -0.057 0.000 0.752 71 E CB -1.379 28.292 29.700 -0.049 0.000 1.324 71 E HN 0.369 nan 8.360 nan 0.000 0.403 72 R N -2.042 118.459 120.500 0.002 0.000 2.687 72 R HA 0.703 5.043 4.340 -0.000 0.000 0.265 72 R C -1.058 175.330 176.300 0.147 0.000 1.048 72 R CA -0.414 55.719 56.100 0.056 0.000 0.884 72 R CB 0.923 31.256 30.300 0.055 0.000 1.258 72 R HN 0.060 nan 8.270 nan 0.000 0.469 73 A N 3.146 126.055 122.820 0.148 0.000 2.440 73 A HA 0.298 4.618 4.320 -0.000 0.000 0.251 73 A C 0.367 178.108 177.584 0.261 0.000 1.089 73 A CA -0.606 51.550 52.037 0.199 0.000 0.779 73 A CB 0.157 19.264 19.000 0.178 0.000 1.022 73 A HN 0.743 nan 8.150 nan 0.000 0.492 74 I N 1.353 122.021 120.570 0.164 0.000 2.872 74 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 74 I C 0.227 176.328 176.117 -0.027 0.000 1.216 74 I CA 0.255 61.501 61.300 -0.089 0.000 1.424 74 I CB 0.458 38.133 38.000 -0.543 0.000 1.351 74 I HN 0.620 nan 8.210 nan 0.000 0.592 75 E N 7.575 127.757 120.200 -0.030 0.000 2.250 75 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 75 E C -1.932 174.587 176.600 -0.135 0.000 1.018 75 E CA -1.914 54.461 56.400 -0.042 0.000 0.873 75 E CB 0.916 30.622 29.700 0.011 0.000 1.134 75 E HN 0.404 nan 8.360 nan 0.000 0.403 76 P HA -0.171 nan 4.420 nan 0.000 0.214 76 P C 0.717 177.747 177.300 -0.450 0.000 1.163 76 P CA 1.446 64.401 63.100 -0.242 0.000 0.889 76 P CB 0.358 31.881 31.700 -0.295 0.000 0.790 77 E N -1.139 118.641 120.200 -0.700 0.000 2.130 77 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 77 E C 1.922 178.392 176.600 -0.217 0.000 0.998 77 E CA 1.875 57.921 56.400 -0.591 0.000 0.806 77 E CB -1.231 28.238 29.700 -0.386 0.000 0.738 77 E HN 0.284 nan 8.360 nan 0.000 0.459 78 T N 0.091 114.559 114.554 -0.144 0.000 2.809 78 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 78 T C 1.445 176.103 174.700 -0.069 0.000 1.039 78 T CA 0.673 62.727 62.100 -0.077 0.000 1.141 78 T CB -0.389 68.443 68.868 -0.060 0.000 0.869 78 T HN 0.118 nan 8.240 nan 0.000 0.437 79 F N 2.567 122.381 119.950 -0.227 0.000 2.126 79 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 79 F C 2.390 178.089 175.800 -0.168 0.000 1.096 79 F CA 1.243 59.095 58.000 -0.248 0.000 1.255 79 F CB -1.117 37.745 39.000 -0.231 0.000 0.997 79 F HN 0.072 nan 8.300 nan 0.000 0.479 80 T N 0.431 114.916 114.554 -0.115 0.000 2.699 80 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 80 T C 1.891 176.585 174.700 -0.010 0.000 1.036 80 T CA 1.683 63.814 62.100 0.051 0.000 1.147 80 T CB -0.233 68.797 68.868 0.269 0.000 0.862 80 T HN 0.306 nan 8.240 nan 0.000 0.446 81 Q N 0.179 119.950 119.800 -0.049 0.000 2.172 81 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 81 Q C 2.398 178.333 176.000 -0.108 0.000 0.964 81 Q CA 0.744 56.524 55.803 -0.038 0.000 0.855 81 Q CB -0.547 28.178 28.738 -0.021 0.000 0.918 81 Q HN 0.408 nan 8.270 nan 0.000 0.444 82 L N 0.140 121.238 121.223 -0.207 0.000 2.027 82 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 82 L C 2.188 178.899 176.870 -0.265 0.000 1.074 82 L CA 1.352 56.074 54.840 -0.195 0.000 0.745 82 L CB -0.740 41.203 42.059 -0.194 0.000 0.898 82 L HN -0.091 nan 8.230 nan 0.000 0.433 83 V N -0.726 118.783 119.914 -0.676 0.000 2.255 83 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 83 V C 2.783 178.655 176.094 -0.370 0.000 1.051 83 V CA 1.961 63.808 62.300 -0.756 0.000 1.018 83 V CB -1.078 29.900 31.823 -1.409 0.000 0.641 83 V HN 0.678 nan 8.190 nan 0.000 0.445 84 S N 0.722 116.256 115.700 -0.277 0.000 2.359 84 S HA -0.268 4.202 4.470 -0.000 0.000 0.222 84 S C 2.295 176.903 174.600 0.013 0.000 1.038 84 S CA 2.624 60.802 58.200 -0.036 0.000 1.051 84 S CB -0.530 62.728 63.200 0.097 0.000 0.944 84 S HN 0.836 nan 8.310 nan 0.000 0.433 85 S N 0.603 116.304 115.700 0.001 0.000 2.382 85 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 85 S C 2.059 176.694 174.600 0.059 0.000 1.027 85 S CA 1.440 59.662 58.200 0.037 0.000 0.991 85 S CB -0.861 62.347 63.200 0.013 0.000 0.823 85 S HN 0.501 nan 8.310 nan 0.000 0.469 86 S N 2.069 117.798 115.700 0.048 0.000 2.383 86 S HA 0.140 4.610 4.470 -0.000 0.000 0.227 86 S C 1.779 176.412 174.600 0.055 0.000 1.026 86 S CA 1.159 59.396 58.200 0.062 0.000 0.981 86 S CB -0.494 62.792 63.200 0.144 0.000 0.818 86 S HN 0.442 nan 8.310 nan 0.000 0.472 87 L N -0.718 120.537 121.223 0.054 0.000 2.044 87 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 87 L C 2.232 179.092 176.870 -0.016 0.000 1.075 87 L CA 1.288 56.146 54.840 0.030 0.000 0.747 87 L CB -0.514 41.554 42.059 0.015 0.000 0.903 87 L HN 0.297 nan 8.230 nan 0.000 0.435 88 Y N 0.886 121.139 120.300 -0.077 0.000 2.483 88 Y HA -0.247 4.303 4.550 -0.000 0.000 0.291 88 Y C 2.513 178.337 175.900 -0.127 0.000 1.143 88 Y CA 1.312 59.346 58.100 -0.109 0.000 1.289 88 Y CB -0.009 38.403 38.460 -0.080 0.000 0.983 88 Y HN 0.227 nan 8.280 nan 0.000 0.556 89 E N -0.069 120.135 120.200 0.007 0.000 2.153 89 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 89 E C 0.844 177.344 176.600 -0.166 0.000 0.988 89 E CA 0.692 57.069 56.400 -0.038 0.000 0.811 89 E CB 0.144 29.829 29.700 -0.023 0.000 0.746 89 E HN 0.156 nan 8.360 nan 0.000 0.466 90 R N 0.474 120.819 120.500 -0.259 0.000 3.039 90 R HA 0.105 4.445 4.340 -0.000 0.000 0.336 90 R C 1.108 177.150 176.300 -0.430 0.000 1.258 90 R CA -0.113 55.782 56.100 -0.342 0.000 1.125 90 R CB 0.206 30.214 30.300 -0.487 0.000 1.427 90 R HN 0.046 nan 8.270 nan 0.000 0.588 91 R N 0.485 120.624 120.500 -0.601 0.000 2.119 91 R HA -0.128 4.212 4.340 -0.000 0.000 0.246 91 R C 0.530 176.337 176.300 -0.821 0.000 1.146 91 R CA 1.857 57.403 56.100 -0.924 0.000 0.962 91 R CB -0.407 29.008 30.300 -1.475 0.000 0.863 91 R HN 0.218 nan 8.270 nan 0.000 0.442 92 F N -1.349 118.454 119.950 -0.246 0.000 2.730 92 F HA 0.403 4.930 4.527 -0.000 0.000 0.295 92 F C 0.753 176.463 175.800 -0.150 0.000 1.143 92 F CA 0.167 58.068 58.000 -0.165 0.000 1.367 92 F CB 1.279 40.205 39.000 -0.122 0.000 0.970 92 F HN 0.237 nan 8.300 nan 0.000 0.514 93 G N 1.276 110.007 108.800 -0.114 0.000 5.153 93 G HA2 0.085 4.045 3.960 -0.000 0.000 0.213 93 G HA3 0.085 4.045 3.960 -0.000 0.000 0.213 93 G C -2.616 172.066 174.900 -0.362 0.000 1.576 93 G CA -0.587 44.424 45.100 -0.148 0.000 0.640 93 G HN -0.084 nan 8.290 nan 0.000 0.237 94 P HA 0.017 nan 4.420 nan 0.000 0.271 94 P C -0.775 176.039 177.300 -0.811 0.000 1.233 94 P CA 0.159 62.899 63.100 -0.600 0.000 0.795 94 P CB 1.035 32.446 31.700 -0.482 0.000 0.936 95 Y N -0.513 119.492 120.300 -0.491 0.000 2.327 95 Y HA 0.228 4.778 4.550 -0.000 0.000 0.336 95 Y C 0.760 176.381 175.900 -0.466 0.000 1.035 95 Y CA -0.790 57.073 58.100 -0.396 0.000 1.165 95 Y CB 0.368 38.715 38.460 -0.188 0.000 1.181 95 Y HN 0.134 nan 8.280 nan 0.000 0.494 96 F N 4.334 124.384 119.950 0.165 0.000 2.652 96 F HA 0.294 4.821 4.527 -0.000 0.000 0.352 96 F C 0.208 176.075 175.800 0.113 0.000 1.259 96 F CA -0.541 57.523 58.000 0.106 0.000 1.249 96 F CB -0.650 38.395 39.000 0.075 0.000 1.628 96 F HN 0.139 nan 8.300 nan 0.000 0.654 97 V N -1.256 118.767 119.914 0.182 0.000 3.182 97 V HA 1.030 5.150 4.120 -0.000 0.000 0.308 97 V C -0.176 176.012 176.094 0.158 0.000 1.240 97 V CA -1.196 61.207 62.300 0.171 0.000 1.063 97 V CB 1.777 33.688 31.823 0.146 0.000 1.076 97 V HN 0.364 nan 8.190 nan 0.000 0.446 98 G N 1.061 109.960 108.800 0.164 0.000 3.113 98 G HA2 0.697 4.657 3.960 -0.000 0.000 0.301 98 G HA3 0.697 4.657 3.960 -0.000 0.000 0.301 98 G C -3.192 171.831 174.900 0.206 0.000 1.606 98 G CA -1.343 43.861 45.100 0.173 0.000 1.060 98 G HN 0.600 nan 8.290 nan 0.000 0.540 99 P HA 0.505 nan 4.420 nan 0.000 0.276 99 P C -0.437 177.130 177.300 0.444 0.000 1.244 99 P CA -0.485 62.800 63.100 0.308 0.000 0.801 99 P CB 2.006 33.777 31.700 0.119 0.000 1.006 100 V N 2.181 122.310 119.914 0.359 0.000 2.668 100 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 100 V C -0.331 175.944 176.094 0.302 0.000 1.071 100 V CA -0.618 61.837 62.300 0.259 0.000 0.894 100 V CB 2.361 34.255 31.823 0.119 0.000 1.008 100 V HN 0.188 nan 8.190 nan 0.000 0.425 101 V N 3.489 123.579 119.914 0.293 0.000 2.513 101 V HA 0.954 5.074 4.120 -0.000 0.000 0.299 101 V C 0.191 176.433 176.094 0.246 0.000 1.035 101 V CA -0.179 62.331 62.300 0.350 0.000 0.889 101 V CB 1.786 33.898 31.823 0.482 0.000 0.988 101 V HN 1.096 nan 8.190 nan 0.000 0.440 102 A N 3.046 126.028 122.820 0.271 0.000 2.520 102 A HA 1.032 5.351 4.320 -0.000 0.000 0.298 102 A C -0.214 177.522 177.584 0.254 0.000 1.051 102 A CA 0.075 52.233 52.037 0.203 0.000 0.690 102 A CB 2.095 21.145 19.000 0.082 0.000 1.281 102 A HN 1.626 nan 8.150 nan 0.000 0.402 103 G N -0.246 108.693 108.800 0.231 0.000 2.315 103 G HA2 0.532 4.492 3.960 -0.000 0.000 0.294 103 G HA3 0.532 4.492 3.960 -0.000 0.000 0.294 103 G C -1.573 173.448 174.900 0.202 0.000 1.300 103 G CA -0.292 44.933 45.100 0.209 0.000 0.843 103 G HN 0.933 nan 8.290 nan 0.000 0.527 104 I N -0.064 120.627 120.570 0.203 0.000 3.145 104 I HA 0.426 4.596 4.170 -0.000 0.000 0.313 104 I C 1.818 178.078 176.117 0.238 0.000 1.122 104 I CA -0.028 61.393 61.300 0.202 0.000 0.987 104 I CB 2.133 40.237 38.000 0.173 0.000 1.236 104 I HN 1.380 nan 8.210 nan 0.000 0.453 105 S N 1.722 117.447 115.700 0.041 0.000 2.474 105 S HA -0.361 4.109 4.470 -0.000 0.000 0.267 105 S C 1.494 176.123 174.600 0.050 0.000 1.360 105 S CA 1.836 60.061 58.200 0.042 0.000 1.530 105 S CB -1.986 61.240 63.200 0.044 0.000 2.034 105 S HN 2.250 nan 8.310 nan 0.000 0.755 106 G N 1.346 110.182 108.800 0.061 0.000 2.184 106 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.264 106 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.264 106 G C -0.073 174.876 174.900 0.080 0.000 0.975 106 G CA 1.252 46.393 45.100 0.068 0.000 0.642 106 G HN 1.557 nan 8.290 nan 0.000 0.536 107 K N 1.060 121.511 120.400 0.086 0.000 2.350 107 K HA 0.508 4.828 4.320 -0.000 0.000 0.279 107 K C -2.578 174.103 176.600 0.135 0.000 1.027 107 K CA -1.325 55.022 56.287 0.099 0.000 0.969 107 K CB 0.933 33.492 32.500 0.098 0.000 0.954 107 K HN 0.092 nan 8.250 nan 0.000 0.474 108 P HA 0.122 nan 4.420 nan 0.000 0.275 108 P C -1.466 175.958 177.300 0.206 0.000 1.227 108 P CA -0.148 63.039 63.100 0.145 0.000 0.781 108 P CB 0.304 32.064 31.700 0.099 0.000 0.906 109 F N 4.198 124.170 119.950 0.037 0.000 2.591 109 F HA 0.692 5.219 4.527 -0.000 0.000 0.309 109 F C -1.272 174.539 175.800 0.017 0.000 1.098 109 F CA -0.848 57.166 58.000 0.023 0.000 0.937 109 F CB 1.253 40.272 39.000 0.031 0.000 1.250 109 F HN 0.255 nan 8.300 nan 0.000 0.447 110 I N 2.325 122.511 120.570 -0.641 0.000 2.918 110 I HA 1.007 5.177 4.170 -0.000 0.000 0.301 110 I C -1.694 173.983 176.117 -0.734 0.000 1.312 110 I CA -0.913 60.138 61.300 -0.415 0.000 1.007 110 I CB 1.948 39.815 38.000 -0.223 0.000 1.281 110 I HN 0.873 nan 8.210 nan 0.000 0.440 111 A N 2.284 124.856 122.820 -0.412 0.000 2.601 111 A HA 0.951 5.271 4.320 -0.000 0.000 0.291 111 A C -0.904 176.379 177.584 -0.502 0.000 1.075 111 A CA -0.166 51.576 52.037 -0.493 0.000 0.671 111 A CB 1.325 20.027 19.000 -0.496 0.000 1.277 111 A HN 1.426 nan 8.150 nan 0.000 0.417 112 G N -0.784 107.616 108.800 -0.668 0.000 2.619 112 G HA2 0.807 4.767 3.960 -0.000 0.000 0.296 112 G HA3 0.807 4.767 3.960 -0.000 0.000 0.296 112 G C -1.297 173.133 174.900 -0.783 0.000 1.334 112 G CA -0.618 44.155 45.100 -0.545 0.000 0.934 112 G HN 0.795 nan 8.290 nan 0.000 0.476 113 F N 0.021 119.975 119.950 0.007 0.000 2.613 113 F HA 0.436 4.963 4.527 -0.000 0.000 0.310 113 F C -0.144 175.676 175.800 0.033 0.000 1.085 113 F CA -1.256 56.753 58.000 0.016 0.000 0.945 113 F CB 2.142 41.150 39.000 0.013 0.000 1.298 113 F HN 0.573 nan 8.300 nan 0.000 0.455 114 D N 1.255 121.788 120.400 0.223 0.000 2.433 114 D HA 0.118 4.758 4.640 -0.000 0.000 0.255 114 D C 1.179 177.566 176.300 0.145 0.000 1.226 114 D CA -0.644 53.448 54.000 0.153 0.000 1.015 114 D CB 0.553 41.418 40.800 0.108 0.000 1.091 114 D HN 0.724 nan 8.370 nan 0.000 0.527 115 L N -1.688 119.594 121.223 0.098 0.000 2.450 115 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 115 L C 1.430 178.293 176.870 -0.011 0.000 1.149 115 L CA 1.081 55.949 54.840 0.048 0.000 0.816 115 L CB -0.850 41.224 42.059 0.026 0.000 0.932 115 L HN 0.531 nan 8.230 nan 0.000 0.449 116 I N -3.804 116.769 120.570 0.005 0.000 3.974 116 I HA 0.602 4.772 4.170 -0.000 0.000 0.334 116 I C 1.117 177.288 176.117 0.090 0.000 1.437 116 I CA 0.207 61.481 61.300 -0.043 0.000 1.113 116 I CB 0.474 38.387 38.000 -0.145 0.000 1.063 116 I HN 0.205 nan 8.210 nan 0.000 0.400 117 G N 1.352 110.233 108.800 0.135 0.000 2.201 117 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.212 117 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.212 117 G C 0.449 175.475 174.900 0.210 0.000 0.994 117 G CA -0.114 45.102 45.100 0.193 0.000 0.644 117 G HN 0.619 nan 8.290 nan 0.000 0.508 118 C N 2.113 121.513 119.300 0.166 0.000 2.596 118 C HA 0.525 4.985 4.460 -0.000 0.000 0.414 118 C C 1.115 176.175 174.990 0.118 0.000 1.396 118 C CA -0.407 58.678 59.018 0.111 0.000 1.698 118 C CB -1.208 26.578 27.740 0.077 0.000 2.572 118 C HN 0.381 nan 8.230 nan 0.000 0.604 119 I N 5.456 126.060 120.570 0.058 0.000 2.359 119 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 119 I C -0.286 175.754 176.117 -0.127 0.000 0.987 119 I CA 0.218 61.490 61.300 -0.048 0.000 1.225 119 I CB 1.255 39.255 38.000 0.000 0.000 1.366 119 I HN 0.680 nan 8.210 nan 0.000 0.466 120 D N 6.659 126.910 120.400 -0.250 0.000 2.446 120 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 120 D C -0.472 175.659 176.300 -0.282 0.000 1.137 120 D CA -0.357 53.520 54.000 -0.205 0.000 0.890 120 D CB 0.886 41.590 40.800 -0.160 0.000 1.071 120 D HN 0.517 nan 8.370 nan 0.000 0.528 121 E N 2.421 122.482 120.200 -0.232 0.000 2.250 121 E HA 0.312 4.662 4.350 -0.000 0.000 0.269 121 E C 0.199 176.639 176.600 -0.268 0.000 1.018 121 E CA -0.458 55.767 56.400 -0.292 0.000 0.873 121 E CB 1.107 30.697 29.700 -0.184 0.000 1.134 121 E HN 0.410 nan 8.360 nan 0.000 0.403 122 K N 0.821 121.081 120.400 -0.233 0.000 2.474 122 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 122 K C 0.610 177.113 176.600 -0.161 0.000 1.248 122 K CA 0.551 56.745 56.287 -0.155 0.000 0.946 122 K CB 0.265 32.721 32.500 -0.074 0.000 1.102 122 K HN 0.372 nan 8.250 nan 0.000 0.541 123 D N 0.914 121.120 120.400 -0.323 0.000 2.429 123 D HA 0.129 4.769 4.640 -0.000 0.000 0.242 123 D C 0.397 176.339 176.300 -0.596 0.000 1.076 123 D CA 0.618 54.300 54.000 -0.530 0.000 0.955 123 D CB -0.200 40.206 40.800 -0.656 0.000 1.076 123 D HN 0.307 nan 8.370 nan 0.000 0.448 124 F N -1.884 117.808 119.950 -0.430 0.000 2.711 124 F HA 0.649 5.176 4.527 -0.000 0.000 0.313 124 F C -1.559 174.113 175.800 -0.214 0.000 1.141 124 F CA -1.587 56.215 58.000 -0.331 0.000 0.941 124 F CB 1.420 40.200 39.000 -0.366 0.000 1.349 124 F HN -0.224 nan 8.300 nan 0.000 0.464 125 I N 2.809 123.385 120.570 0.010 0.000 2.619 125 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 125 I C -0.901 175.186 176.117 -0.051 0.000 1.100 125 I CA -0.833 60.426 61.300 -0.069 0.000 1.043 125 I CB 2.060 39.977 38.000 -0.137 0.000 1.239 125 I HN 0.782 nan 8.210 nan 0.000 0.420 126 V N 2.272 122.075 119.914 -0.186 0.000 2.914 126 V HA 0.967 5.087 4.120 -0.000 0.000 0.314 126 V C -0.510 175.443 176.094 -0.236 0.000 1.084 126 V CA -0.565 61.576 62.300 -0.264 0.000 0.963 126 V CB 1.991 33.504 31.823 -0.517 0.000 1.025 126 V HN 0.854 nan 8.190 nan 0.000 0.432 127 S N 1.092 116.706 115.700 -0.143 0.000 2.552 127 S HA 0.917 5.387 4.470 -0.000 0.000 0.272 127 S C -0.308 174.276 174.600 -0.027 0.000 1.150 127 S CA 0.823 58.985 58.200 -0.063 0.000 0.849 127 S CB 1.226 64.430 63.200 0.006 0.000 1.113 127 S HN 3.024 nan 8.310 nan 0.000 0.458 128 G N 1.453 110.256 108.800 0.006 0.000 2.331 128 G HA2 0.032 3.992 3.960 -0.000 0.000 0.479 128 G HA3 0.032 3.992 3.960 -0.000 0.000 0.479 128 G C 0.580 175.489 174.900 0.016 0.000 1.262 128 G CA 0.783 45.895 45.100 0.021 0.000 1.029 128 G HN 1.686 nan 8.290 nan 0.000 0.487 129 T N -1.562 113.000 114.554 0.013 0.000 2.904 129 T HA 0.320 4.670 4.350 -0.000 0.000 0.267 129 T C 1.962 176.664 174.700 0.003 0.000 1.059 129 T CA 2.140 64.245 62.100 0.008 0.000 1.137 129 T CB -0.034 68.831 68.868 -0.004 0.000 0.879 129 T HN 2.003 nan 8.240 nan 0.000 0.467 130 A N 1.847 124.664 122.820 -0.006 0.000 2.797 130 A HA 0.529 4.849 4.320 -0.000 0.000 0.287 130 A C 2.092 179.663 177.584 -0.023 0.000 1.369 130 A CA 0.185 52.216 52.037 -0.010 0.000 0.968 130 A CB -0.722 18.269 19.000 -0.016 0.000 1.069 130 A HN 0.554 nan 8.150 nan 0.000 0.571 131 S N 0.320 116.009 115.700 -0.019 0.000 2.353 131 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 131 S C 1.323 175.926 174.600 0.005 0.000 1.035 131 S CA 1.587 59.747 58.200 -0.068 0.000 1.025 131 S CB -0.467 62.709 63.200 -0.041 0.000 0.902 131 S HN 0.532 nan 8.310 nan 0.000 0.440 132 D N 1.897 122.362 120.400 0.109 0.000 2.106 132 D HA -0.129 4.511 4.640 -0.000 0.000 0.191 132 D C 2.291 178.666 176.300 0.126 0.000 0.997 132 D CA 1.723 55.828 54.000 0.176 0.000 0.834 132 D CB -0.644 40.221 40.800 0.109 0.000 0.956 132 D HN 0.451 nan 8.370 nan 0.000 0.448 133 Q N 0.046 119.878 119.800 0.054 0.000 2.077 133 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 133 Q C 2.444 178.447 176.000 0.005 0.000 0.989 133 Q CA 0.852 56.669 55.803 0.024 0.000 0.853 133 Q CB -0.387 28.352 28.738 0.002 0.000 0.907 133 Q HN 0.321 nan 8.270 nan 0.000 0.418 134 L N -1.097 120.106 121.223 -0.033 0.000 2.046 134 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 134 L C 2.019 178.842 176.870 -0.078 0.000 1.077 134 L CA 0.879 55.659 54.840 -0.099 0.000 0.747 134 L CB -0.361 41.599 42.059 -0.166 0.000 0.896 134 L HN 0.211 nan 8.230 nan 0.000 0.432 135 F N 0.410 120.335 119.950 -0.043 0.000 2.202 135 F HA -0.143 4.383 4.527 -0.000 0.000 0.301 135 F C 2.337 178.090 175.800 -0.077 0.000 1.082 135 F CA 1.216 59.203 58.000 -0.022 0.000 1.313 135 F CB -1.180 37.847 39.000 0.044 0.000 1.024 135 F HN 0.018 nan 8.300 nan 0.000 0.495 136 G N -0.813 108.067 108.800 0.134 0.000 2.394 136 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 136 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 136 G C 1.672 176.559 174.900 -0.022 0.000 1.176 136 G CA 0.631 45.759 45.100 0.046 0.000 0.786 136 G HN 0.066 nan 8.290 nan 0.000 0.533 137 M N 0.584 120.150 119.600 -0.057 0.000 2.086 137 M HA -0.017 4.463 4.480 -0.000 0.000 0.261 137 M C 2.788 178.990 176.300 -0.163 0.000 1.067 137 M CA 0.630 55.875 55.300 -0.093 0.000 1.116 137 M CB -1.620 30.922 32.600 -0.096 0.000 1.348 137 M HN 0.277 nan 8.290 nan 0.000 0.407 138 C N 0.223 119.338 119.300 -0.308 0.000 2.418 138 C HA -0.164 4.296 4.460 -0.000 0.000 0.280 138 C C 2.672 177.355 174.990 -0.513 0.000 1.223 138 C CA 1.223 59.858 59.018 -0.639 0.000 1.736 138 C CB -1.134 25.726 27.740 -1.466 0.000 2.056 138 C HN 0.548 nan 8.230 nan 0.000 0.459 139 E N 1.196 121.176 120.200 -0.367 0.000 2.147 139 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 139 E C 2.157 178.777 176.600 0.032 0.000 1.005 139 E CA 2.042 58.433 56.400 -0.015 0.000 0.810 139 E CB -0.144 29.612 29.700 0.094 0.000 0.736 139 E HN 0.642 nan 8.360 nan 0.000 0.460 140 S N -0.748 114.942 115.700 -0.017 0.000 2.355 140 S HA 0.077 4.547 4.470 -0.000 0.000 0.216 140 S C 1.907 176.511 174.600 0.006 0.000 1.037 140 S CA 0.659 58.862 58.200 0.004 0.000 0.955 140 S CB -0.239 62.955 63.200 -0.010 0.000 0.877 140 S HN 0.231 nan 8.310 nan 0.000 0.488 141 L N 0.189 121.400 121.223 -0.020 0.000 2.191 141 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 141 L C 0.941 177.823 176.870 0.020 0.000 1.103 141 L CA 0.701 55.532 54.840 -0.015 0.000 0.769 141 L CB -0.502 41.533 42.059 -0.039 0.000 0.908 141 L HN 0.307 nan 8.230 nan 0.000 0.438 142 Y N 2.451 122.707 120.300 -0.074 0.000 2.411 142 Y HA 0.170 4.720 4.550 -0.000 0.000 0.333 142 Y C 0.402 176.323 175.900 0.036 0.000 1.186 142 Y CA -0.829 57.265 58.100 -0.009 0.000 1.381 142 Y CB 0.485 38.967 38.460 0.037 0.000 1.273 142 Y HN 0.171 nan 8.280 nan 0.000 0.546 143 E N 5.952 125.588 120.200 -0.940 0.000 2.335 143 E HA 0.455 4.805 4.350 -0.000 0.000 0.280 143 E C -3.149 172.971 176.600 -0.800 0.000 0.918 143 E CA -2.437 53.594 56.400 -0.616 0.000 0.765 143 E CB 1.706 31.247 29.700 -0.267 0.000 1.218 143 E HN 0.271 nan 8.360 nan 0.000 0.425 144 P HA -0.046 nan 4.420 nan 0.000 0.267 144 P C -0.748 176.484 177.300 -0.113 0.000 1.195 144 P CA 0.406 63.408 63.100 -0.163 0.000 0.773 144 P CB 0.148 31.835 31.700 -0.021 0.000 0.837 145 N N -0.822 117.865 118.700 -0.022 0.000 2.714 145 N HA -0.215 4.525 4.740 -0.000 0.000 0.252 145 N C -0.706 174.792 175.510 -0.020 0.000 1.014 145 N CA -0.234 52.814 53.050 -0.003 0.000 0.735 145 N CB -1.398 37.090 38.487 0.002 0.000 0.924 145 N HN 0.296 nan 8.380 nan 0.000 0.540 146 L N 0.358 121.564 121.223 -0.028 0.000 2.418 146 L HA 0.227 4.567 4.340 -0.000 0.000 0.265 146 L C 1.126 178.004 176.870 0.014 0.000 1.143 146 L CA -0.330 54.497 54.840 -0.022 0.000 0.809 146 L CB 0.535 42.574 42.059 -0.033 0.000 1.124 146 L HN 0.127 nan 8.230 nan 0.000 0.456 147 E N 2.327 122.535 120.200 0.014 0.000 2.349 147 E HA 0.129 4.479 4.350 -0.000 0.000 0.262 147 E C -1.663 174.960 176.600 0.038 0.000 1.088 147 E CA -1.776 54.638 56.400 0.024 0.000 0.899 147 E CB 0.640 30.350 29.700 0.017 0.000 1.044 147 E HN 0.303 nan 8.360 nan 0.000 0.420 148 P HA -0.230 nan 4.420 nan 0.000 0.219 148 P C 0.741 178.081 177.300 0.068 0.000 1.161 148 P CA 1.699 64.826 63.100 0.045 0.000 0.909 148 P CB 0.307 32.018 31.700 0.018 0.000 0.793 149 E N -1.020 119.208 120.200 0.047 0.000 2.118 149 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 149 E C 1.728 178.403 176.600 0.126 0.000 0.992 149 E CA 1.303 57.743 56.400 0.066 0.000 0.804 149 E CB -0.716 29.002 29.700 0.030 0.000 0.741 149 E HN 0.342 nan 8.360 nan 0.000 0.458 150 D N -0.210 120.240 120.400 0.084 0.000 2.110 150 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 150 D C 1.961 178.307 176.300 0.076 0.000 0.975 150 D CA 0.417 54.457 54.000 0.066 0.000 0.839 150 D CB -0.406 40.409 40.800 0.025 0.000 0.996 150 D HN 0.067 nan 8.370 nan 0.000 0.464 151 L N 0.673 121.945 121.223 0.082 0.000 2.089 151 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 151 L C 2.118 179.052 176.870 0.108 0.000 1.079 151 L CA 1.360 56.254 54.840 0.091 0.000 0.758 151 L CB -0.642 41.480 42.059 0.106 0.000 0.891 151 L HN -0.056 nan 8.230 nan 0.000 0.433 152 F N 0.626 120.574 119.950 -0.004 0.000 2.043 152 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 152 F C 2.383 178.174 175.800 -0.015 0.000 1.121 152 F CA 2.167 60.158 58.000 -0.016 0.000 1.199 152 F CB -0.552 38.434 39.000 -0.023 0.000 0.968 152 F HN 0.183 nan 8.300 nan 0.000 0.478 153 E N 0.100 120.199 120.200 -0.169 0.000 2.049 153 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 153 E C 2.245 178.706 176.600 -0.230 0.000 1.007 153 E CA 2.124 58.365 56.400 -0.266 0.000 0.809 153 E CB -1.234 28.424 29.700 -0.070 0.000 0.749 153 E HN 0.425 nan 8.360 nan 0.000 0.450 154 T N 2.268 116.754 114.554 -0.114 0.000 2.580 154 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 154 T C 2.112 176.752 174.700 -0.100 0.000 1.063 154 T CA 1.542 63.596 62.100 -0.076 0.000 1.170 154 T CB -0.557 68.304 68.868 -0.012 0.000 0.863 154 T HN 0.179 nan 8.240 nan 0.000 0.418 155 I N 0.737 121.257 120.570 -0.083 0.000 2.194 155 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 155 I C 2.409 178.430 176.117 -0.161 0.000 1.093 155 I CA 1.463 62.711 61.300 -0.087 0.000 1.355 155 I CB -0.150 37.828 38.000 -0.036 0.000 1.046 155 I HN 0.156 nan 8.210 nan 0.000 0.413 156 S N 0.339 115.863 115.700 -0.295 0.000 2.359 156 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 156 S C 1.873 176.346 174.600 -0.212 0.000 1.035 156 S CA 1.269 59.268 58.200 -0.334 0.000 1.018 156 S CB -0.341 62.478 63.200 -0.636 0.000 0.876 156 S HN 0.517 nan 8.310 nan 0.000 0.448 157 Q N 0.920 120.606 119.800 -0.191 0.000 2.119 157 Q HA 0.040 4.380 4.340 -0.000 0.000 0.201 157 Q C 2.508 178.447 176.000 -0.101 0.000 0.972 157 Q CA 1.331 57.058 55.803 -0.126 0.000 0.847 157 Q CB -0.733 27.942 28.738 -0.106 0.000 0.903 157 Q HN 0.567 nan 8.270 nan 0.000 0.433 158 A N 0.989 123.744 122.820 -0.108 0.000 1.865 158 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 158 A C 2.193 179.722 177.584 -0.091 0.000 1.191 158 A CA 1.501 53.476 52.037 -0.102 0.000 0.623 158 A CB -0.847 18.081 19.000 -0.120 0.000 0.826 158 A HN 0.332 nan 8.150 nan 0.000 0.444 159 L N -1.011 120.157 121.223 -0.092 0.000 1.976 159 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 159 L C 2.300 179.136 176.870 -0.056 0.000 1.071 159 L CA 1.731 56.528 54.840 -0.072 0.000 0.746 159 L CB -0.512 41.505 42.059 -0.070 0.000 0.890 159 L HN 0.293 nan 8.230 nan 0.000 0.432 160 L N 0.477 121.662 121.223 -0.063 0.000 1.991 160 L HA -0.331 4.009 4.340 -0.000 0.000 0.221 160 L C 2.429 179.281 176.870 -0.031 0.000 1.079 160 L CA 2.061 56.875 54.840 -0.043 0.000 0.778 160 L CB -1.460 40.566 42.059 -0.056 0.000 0.893 160 L HN 0.474 nan 8.230 nan 0.000 0.437 161 N N -0.883 117.793 118.700 -0.040 0.000 2.244 161 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 161 N C 1.703 177.199 175.510 -0.025 0.000 1.016 161 N CA 1.321 54.353 53.050 -0.029 0.000 0.866 161 N CB -0.142 38.324 38.487 -0.034 0.000 0.980 161 N HN 0.427 nan 8.380 nan 0.000 0.430 162 A N 1.115 123.915 122.820 -0.033 0.000 1.968 162 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 162 A C 2.386 179.959 177.584 -0.018 0.000 1.169 162 A CA 1.415 53.435 52.037 -0.028 0.000 0.638 162 A CB -0.436 18.539 19.000 -0.041 0.000 0.812 162 A HN 0.299 nan 8.150 nan 0.000 0.446 163 A N 0.191 123.002 122.820 -0.015 0.000 1.898 163 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 163 A C 1.629 179.215 177.584 0.002 0.000 1.181 163 A CA 1.681 53.716 52.037 -0.003 0.000 0.620 163 A CB -0.510 18.495 19.000 0.007 0.000 0.819 163 A HN 0.402 nan 8.150 nan 0.000 0.442 164 D N -0.592 119.811 120.400 0.004 0.000 2.309 164 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 164 D C 1.435 177.737 176.300 0.003 0.000 0.968 164 D CA 0.612 54.617 54.000 0.009 0.000 0.882 164 D CB -0.104 40.701 40.800 0.009 0.000 0.918 164 D HN 0.182 nan 8.370 nan 0.000 0.503 165 R N 0.619 121.118 120.500 -0.002 0.000 2.427 165 R HA 0.117 4.457 4.340 -0.000 0.000 0.262 165 R C -0.395 175.902 176.300 -0.006 0.000 0.943 165 R CA -0.069 56.029 56.100 -0.003 0.000 1.081 165 R CB 0.333 30.632 30.300 -0.002 0.000 1.166 165 R HN 0.053 nan 8.270 nan 0.000 0.534 166 D N -0.983 119.411 120.400 -0.009 0.000 2.757 166 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 166 D C 0.486 176.769 176.300 -0.028 0.000 1.168 166 D CA -0.338 53.653 54.000 -0.017 0.000 0.870 166 D CB 1.842 42.633 40.800 -0.015 0.000 1.411 166 D HN -0.035 nan 8.370 nan 0.000 0.525 167 A N 3.746 126.543 122.820 -0.038 0.000 1.898 167 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 167 A C 1.926 179.450 177.584 -0.100 0.000 1.181 167 A CA 0.850 52.851 52.037 -0.060 0.000 0.620 167 A CB -0.422 18.545 19.000 -0.055 0.000 0.819 167 A HN 0.680 nan 8.150 nan 0.000 0.442 168 L N -0.031 121.138 121.223 -0.089 0.000 2.610 168 L HA 0.067 4.407 4.340 -0.000 0.000 0.232 168 L C 0.280 177.087 176.870 -0.106 0.000 1.149 168 L CA -0.027 54.745 54.840 -0.114 0.000 0.872 168 L CB -0.327 41.682 42.059 -0.083 0.000 0.992 168 L HN 0.204 nan 8.230 nan 0.000 0.447 169 S N -1.301 114.355 115.700 -0.073 0.000 2.726 169 S HA 0.865 5.335 4.470 -0.000 0.000 0.308 169 S C 0.367 174.959 174.600 -0.013 0.000 1.115 169 S CA 0.010 58.190 58.200 -0.034 0.000 0.965 169 S CB 2.383 65.577 63.200 -0.009 0.000 1.145 169 S HN 0.386 nan 8.310 nan 0.000 0.532 170 G N 0.155 108.985 108.800 0.050 0.000 2.460 170 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.207 170 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.207 170 G C -1.113 173.946 174.900 0.265 0.000 1.170 170 G CA -0.036 45.135 45.100 0.118 0.000 1.151 170 G HN 0.907 nan 8.290 nan 0.000 0.575 171 W N 0.657 121.974 121.300 0.029 0.000 4.973 171 W HA 0.245 4.905 4.660 -0.000 0.000 0.350 171 W C 1.273 177.824 176.519 0.053 0.000 1.280 171 W CA 2.531 59.900 57.345 0.039 0.000 0.854 171 W CB -1.439 28.048 29.460 0.044 0.000 2.367 171 W HN 2.641 nan 8.180 nan 0.000 1.511 172 G N -1.230 107.693 108.800 0.205 0.000 2.465 172 G HA2 0.568 4.528 3.960 -0.000 0.000 0.681 172 G HA3 0.568 4.528 3.960 -0.000 0.000 0.681 172 G C -0.899 174.066 174.900 0.109 0.000 1.340 172 G CA -0.367 44.817 45.100 0.139 0.000 0.884 172 G HN 1.387 nan 8.290 nan 0.000 0.650 173 A N -0.687 122.170 122.820 0.062 0.000 2.587 173 A HA 1.045 5.365 4.320 -0.000 0.000 0.293 173 A C -1.027 176.481 177.584 -0.126 0.000 1.087 173 A CA -0.102 51.929 52.037 -0.011 0.000 0.692 173 A CB 2.186 21.180 19.000 -0.010 0.000 1.291 173 A HN 2.319 nan 8.150 nan 0.000 0.407 174 V N 0.915 120.705 119.914 -0.207 0.000 2.808 174 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 174 V C -1.399 174.540 176.094 -0.258 0.000 1.099 174 V CA -0.366 61.687 62.300 -0.412 0.000 0.920 174 V CB 2.032 33.491 31.823 -0.608 0.000 1.014 174 V HN 0.990 nan 8.190 nan 0.000 0.425 175 V N 6.538 126.292 119.914 -0.267 0.000 2.656 175 V HA 0.550 4.670 4.120 -0.000 0.000 0.307 175 V C -1.395 174.539 176.094 -0.266 0.000 1.051 175 V CA -0.744 61.493 62.300 -0.106 0.000 0.893 175 V CB 1.979 33.892 31.823 0.151 0.000 0.999 175 V HN 0.806 nan 8.190 nan 0.000 0.426 176 Y N 4.092 124.322 120.300 -0.118 0.000 2.328 176 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 176 Y C 0.064 175.854 175.900 -0.183 0.000 0.966 176 Y CA -0.826 57.144 58.100 -0.217 0.000 1.136 176 Y CB 1.601 39.806 38.460 -0.424 0.000 1.170 176 Y HN 0.361 nan 8.280 nan 0.000 0.470 177 I N 5.860 126.416 120.570 -0.022 0.000 2.321 177 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 177 I C -0.226 175.856 176.117 -0.058 0.000 0.998 177 I CA -0.708 60.577 61.300 -0.024 0.000 1.227 177 I CB 0.883 38.854 38.000 -0.047 0.000 1.368 177 I HN 0.544 nan 8.210 nan 0.000 0.466 178 I N 6.911 127.444 120.570 -0.062 0.000 2.378 178 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 178 I C 0.125 176.245 176.117 0.004 0.000 0.992 178 I CA -0.495 60.769 61.300 -0.061 0.000 1.154 178 I CB 1.528 39.454 38.000 -0.123 0.000 1.315 178 I HN 0.511 nan 8.210 nan 0.000 0.448 182 D N 2.196 122.617 120.400 0.035 0.000 2.075 182 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 182 D C 0.680 177.001 176.300 0.036 0.000 0.985 182 D CA 1.210 55.226 54.000 0.027 0.000 0.834 182 D CB 0.106 40.918 40.800 0.019 0.000 0.987 182 D HN 0.504 nan 8.370 nan 0.000 0.452 183 E N -0.283 119.937 120.200 0.033 0.000 2.378 183 E HA 0.577 4.927 4.350 -0.000 0.000 0.265 183 E C -1.304 175.316 176.600 0.032 0.000 0.932 183 E CA -1.104 55.316 56.400 0.034 0.000 0.795 183 E CB 2.696 32.406 29.700 0.017 0.000 1.296 183 E HN -0.054 nan 8.360 nan 0.000 0.438 184 V N 1.152 121.087 119.914 0.034 0.000 2.686 184 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 184 V C -0.703 175.396 176.094 0.009 0.000 1.065 184 V CA -0.806 61.506 62.300 0.019 0.000 0.894 184 V CB 1.870 33.723 31.823 0.051 0.000 1.004 184 V HN 0.614 nan 8.190 nan 0.000 0.424 185 V N 3.643 123.537 119.914 -0.034 0.000 2.581 185 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 185 V C -0.227 175.784 176.094 -0.139 0.000 1.041 185 V CA -0.937 61.316 62.300 -0.079 0.000 0.907 185 V CB 1.936 33.680 31.823 -0.133 0.000 0.994 185 V HN 0.843 nan 8.190 nan 0.000 0.442 186 K N 3.844 124.135 120.400 -0.182 0.000 2.413 186 K HA 0.638 4.958 4.320 -0.000 0.000 0.257 186 K C -0.859 175.602 176.600 -0.233 0.000 0.946 186 K CA -0.673 55.383 56.287 -0.385 0.000 0.823 186 K CB 1.270 33.548 32.500 -0.371 0.000 1.109 186 K HN 0.715 nan 8.250 nan 0.000 0.427 187 R N 2.982 123.334 120.500 -0.248 0.000 2.599 187 R HA 0.316 4.656 4.340 -0.000 0.000 0.295 187 R C -1.251 175.034 176.300 -0.024 0.000 0.963 187 R CA -0.842 55.218 56.100 -0.066 0.000 0.883 187 R CB 1.329 31.553 30.300 -0.126 0.000 1.171 187 R HN 0.431 nan 8.270 nan 0.000 0.450 188 Y N 2.090 122.365 120.300 -0.041 0.000 2.334 188 Y HA 0.394 4.944 4.550 -0.000 0.000 0.328 188 Y C 0.229 176.146 175.900 0.028 0.000 1.130 188 Y CA -0.547 57.542 58.100 -0.017 0.000 1.163 188 Y CB 1.149 39.593 38.460 -0.028 0.000 1.207 188 Y HN 0.235 nan 8.280 nan 0.000 0.471 189 L N 3.148 124.459 121.223 0.148 0.000 2.325 189 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 189 L C -0.170 176.751 176.870 0.084 0.000 1.023 189 L CA -1.136 53.764 54.840 0.101 0.000 0.811 189 L CB 1.616 43.697 42.059 0.038 0.000 1.249 189 L HN 0.468 nan 8.230 nan 0.000 0.431 190 K N 4.661 125.098 120.400 0.062 0.000 2.297 190 K HA 0.601 4.921 4.320 -0.000 0.000 0.286 190 K C -0.743 175.877 176.600 0.033 0.000 1.053 190 K CA -0.292 56.020 56.287 0.043 0.000 0.940 190 K CB 0.816 33.334 32.500 0.031 0.000 1.019 190 K HN 0.706 nan 8.250 nan 0.000 0.475 191 M N 1.554 121.175 119.600 0.035 0.000 2.644 191 M HA 0.419 4.899 4.480 -0.000 0.000 0.273 191 M C -1.251 175.075 176.300 0.043 0.000 1.253 191 M CA -1.056 54.266 55.300 0.035 0.000 0.852 191 M CB 1.571 34.197 32.600 0.043 0.000 1.708 191 M HN 0.335 nan 8.290 nan 0.000 0.471 192 R N 1.638 122.166 120.500 0.047 0.000 2.537 192 R HA 0.030 4.370 4.340 -0.000 0.000 0.281 192 R C -0.273 176.085 176.300 0.095 0.000 0.988 192 R CA 0.102 56.236 56.100 0.058 0.000 1.077 192 R CB 0.164 30.499 30.300 0.059 0.000 0.932 192 R HN 0.555 nan 8.270 nan 0.000 0.409 193 Q N 2.789 122.639 119.800 0.084 0.000 2.286 193 Q HA 0.049 4.389 4.340 -0.000 0.000 0.281 193 Q C -0.537 175.610 176.000 0.244 0.000 0.897 193 Q CA 0.146 56.013 55.803 0.107 0.000 1.023 193 Q CB 0.212 28.920 28.738 -0.050 0.000 1.151 193 Q HN 0.600 nan 8.270 nan 0.000 0.445 194 D N 0.000 120.553 120.400 0.254 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.138 54.000 0.231 0.000 0.868 194 D CB 0.000 40.874 40.800 0.123 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683