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 3d5t_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPAKRVAVTG AAGQIAYSLL FRIANGDLLG KDQPVILQLL DLPQAQAAVK DATA SEQUENCE GVVMELDDCA FPLLAGVVIT DDPKVAFKDA DVALLVGARP RSXXMERKDL DATA SEQUENCE LSANAEIFTV QGAALNEVAS RDVKVLVVGN PANTNAYIAM KSAPDLPKKN DATA SEQUENCE FTAMLRLDHN RALSQLAAKS GKPVASIEKL AVWGNHSPTM YPDFRFATAE DATA SEQUENCE GESLLKLIND DVWNRDTFIP TVGKRGAAII EARGLSSAAS AANAAIDHVR DATA SEQUENCE DWVLGTNGKW VTMGIPSDGS YGIPEDIIYG VPVICENGEY KRVEGLEIDA DATA SEQUENCE FSREKMDGTL AELLEERDGV AHL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 4 P HA 0.602 nan 4.420 nan 0.000 0.274 4 P C -0.179 177.109 177.300 -0.020 0.000 1.246 4 P CA -0.134 62.956 63.100 -0.016 0.000 0.795 4 P CB 0.969 32.660 31.700 -0.016 0.000 1.006 5 A N 1.726 124.533 122.820 -0.021 0.000 2.407 5 A HA 0.271 4.564 4.320 -0.046 0.000 0.248 5 A C 0.183 177.748 177.584 -0.032 0.000 1.082 5 A CA -0.088 51.934 52.037 -0.025 0.000 0.785 5 A CB -0.050 18.936 19.000 -0.023 0.000 1.020 5 A HN 0.370 nan 8.150 nan 0.000 0.489 6 K N 1.549 121.925 120.400 -0.039 0.000 2.123 6 K HA 0.395 4.688 4.320 -0.046 0.000 0.259 6 K C -0.603 175.969 176.600 -0.046 0.000 0.960 6 K CA -0.480 55.779 56.287 -0.046 0.000 0.872 6 K CB 1.806 34.272 32.500 -0.057 0.000 1.079 6 K HN 0.710 nan 8.250 nan 0.000 0.440 7 R N 1.022 121.496 120.500 -0.043 0.000 2.265 7 R HA 0.347 4.660 4.340 -0.046 0.000 0.319 7 R C -0.525 175.753 176.300 -0.036 0.000 1.006 7 R CA -0.647 55.431 56.100 -0.036 0.000 0.880 7 R CB 1.097 31.383 30.300 -0.024 0.000 1.077 7 R HN 0.210 nan 8.270 nan 0.000 0.454 8 V N 2.741 122.632 119.914 -0.037 0.000 2.357 8 V HA 0.440 4.532 4.120 -0.046 0.000 0.284 8 V C 0.162 176.248 176.094 -0.013 0.000 1.018 8 V CA -0.903 61.378 62.300 -0.032 0.000 0.841 8 V CB 1.403 33.196 31.823 -0.050 0.000 0.991 8 V HN 0.897 nan 8.190 nan 0.000 0.437 9 A N 4.873 127.712 122.820 0.031 0.000 2.327 9 A HA 0.850 5.142 4.320 -0.046 0.000 0.283 9 A C -0.529 177.087 177.584 0.054 0.000 1.127 9 A CA -0.420 51.650 52.037 0.055 0.000 0.810 9 A CB 1.111 20.236 19.000 0.208 0.000 1.066 9 A HN 0.776 nan 8.150 nan 0.000 0.492 10 V N 2.251 122.172 119.914 0.012 0.000 2.612 10 V HA 0.453 4.545 4.120 -0.046 0.000 0.301 10 V C 0.360 176.455 176.094 0.002 0.000 1.059 10 V CA -0.193 62.119 62.300 0.019 0.000 0.886 10 V CB 1.766 33.583 31.823 -0.009 0.000 1.007 10 V HN 1.188 nan 8.190 nan 0.000 0.426 11 T N 0.248 114.822 114.554 0.035 0.000 2.862 11 T HA 0.611 4.934 4.350 -0.046 0.000 0.276 11 T C 1.057 175.767 174.700 0.017 0.000 0.974 11 T CA 0.192 62.296 62.100 0.006 0.000 0.966 11 T CB 1.411 70.294 68.868 0.027 0.000 1.072 11 T HN 2.169 nan 8.240 nan 0.000 0.538 12 G N -0.144 108.660 108.800 0.007 0.000 2.323 12 G HA2 -0.058 3.875 3.960 -0.046 0.000 0.292 12 G HA3 -0.058 3.875 3.960 -0.046 0.000 0.292 12 G C 0.933 175.849 174.900 0.028 0.000 1.040 12 G CA 0.237 45.351 45.100 0.024 0.000 0.942 12 G HN 1.460 nan 8.290 nan 0.000 0.506 13 A N -0.820 122.005 122.820 0.009 0.000 2.070 13 A HA 0.359 4.652 4.320 -0.046 0.000 0.220 13 A C 2.590 180.198 177.584 0.041 0.000 1.159 13 A CA 2.053 54.099 52.037 0.016 0.000 0.656 13 A CB -0.232 18.759 19.000 -0.015 0.000 0.800 13 A HN 1.822 nan 8.150 nan 0.000 0.453 14 A N -0.651 122.186 122.820 0.029 0.000 2.195 14 A HA 0.484 4.777 4.320 -0.046 0.000 0.210 14 A C 1.447 179.046 177.584 0.025 0.000 1.165 14 A CA 0.718 52.770 52.037 0.025 0.000 0.806 14 A CB -0.625 18.377 19.000 0.004 0.000 0.847 14 A HN 0.651 nan 8.150 nan 0.000 0.482 15 G N -1.215 107.611 108.800 0.043 0.000 2.616 15 G HA2 0.325 4.258 3.960 -0.046 0.000 0.268 15 G HA3 0.325 4.258 3.960 -0.046 0.000 0.268 15 G C 0.531 175.484 174.900 0.089 0.000 1.213 15 G CA -0.056 45.074 45.100 0.049 0.000 0.926 15 G HN 0.433 nan 8.290 nan 0.000 0.523 16 Q N -0.404 119.445 119.800 0.081 0.000 2.084 16 Q HA -0.107 4.205 4.340 -0.046 0.000 0.202 16 Q C 2.470 178.566 176.000 0.160 0.000 0.978 16 Q CA 1.108 56.986 55.803 0.124 0.000 0.844 16 Q CB -0.115 28.675 28.738 0.087 0.000 0.898 16 Q HN 0.607 nan 8.270 nan 0.000 0.426 17 I N 1.219 121.860 120.570 0.118 0.000 2.252 17 I HA -0.254 3.889 4.170 -0.046 0.000 0.245 17 I C 2.532 178.724 176.117 0.124 0.000 1.102 17 I CA 0.930 62.295 61.300 0.108 0.000 1.385 17 I CB -0.442 37.605 38.000 0.080 0.000 1.064 17 I HN 0.168 nan 8.210 nan 0.000 0.414 18 A N 0.165 123.060 122.820 0.125 0.000 1.892 18 A HA -0.325 3.967 4.320 -0.046 0.000 0.218 18 A C 2.322 180.033 177.584 0.210 0.000 1.188 18 A CA 1.958 54.072 52.037 0.127 0.000 0.631 18 A CB -1.207 17.854 19.000 0.102 0.000 0.822 18 A HN 0.515 nan 8.150 nan 0.000 0.447 19 Y N 1.391 121.767 120.300 0.126 0.000 2.224 19 Y HA -0.169 4.349 4.550 -0.052 0.000 0.289 19 Y C 2.725 178.792 175.900 0.278 0.000 1.146 19 Y CA 1.476 59.714 58.100 0.230 0.000 1.182 19 Y CB -0.294 38.264 38.460 0.165 0.000 0.983 19 Y HN 0.336 nan 8.280 nan 0.000 0.524 20 S N -0.466 115.354 115.700 0.199 0.000 2.414 20 S HA -0.095 4.347 4.470 -0.046 0.000 0.227 20 S C 1.849 176.516 174.600 0.111 0.000 1.022 20 S CA 0.983 59.239 58.200 0.092 0.000 0.958 20 S CB -0.387 62.861 63.200 0.080 0.000 0.797 20 S HN 0.372 nan 8.310 nan 0.000 0.493 21 L N 1.763 123.049 121.223 0.106 0.000 2.049 21 L HA 0.172 4.485 4.340 -0.046 0.000 0.203 21 L C 1.922 178.797 176.870 0.009 0.000 1.074 21 L CA 1.396 56.267 54.840 0.052 0.000 0.749 21 L CB -0.519 41.562 42.059 0.036 0.000 0.907 21 L HN 0.228 nan 8.230 nan 0.000 0.439 22 L N -1.552 119.647 121.223 -0.040 0.000 2.127 22 L HA -0.227 4.086 4.340 -0.046 0.000 0.211 22 L C 2.267 178.930 176.870 -0.346 0.000 1.089 22 L CA 1.268 55.969 54.840 -0.231 0.000 0.757 22 L CB -0.629 41.212 42.059 -0.362 0.000 0.899 22 L HN 0.198 nan 8.230 nan 0.000 0.434 23 F N -0.344 119.539 119.950 -0.113 0.000 2.234 23 F HA -0.049 4.481 4.527 0.004 0.000 0.296 23 F C 2.664 178.321 175.800 -0.239 0.000 1.089 23 F CA 0.828 58.753 58.000 -0.126 0.000 1.343 23 F CB -0.326 38.667 39.000 -0.010 0.000 1.040 23 F HN -0.162 nan 8.300 nan 0.000 0.498 24 R N 0.204 120.717 120.500 0.022 0.000 2.115 24 R HA -0.049 4.264 4.340 -0.046 0.000 0.226 24 R C 2.173 178.385 176.300 -0.146 0.000 1.100 24 R CA 1.116 57.185 56.100 -0.051 0.000 0.980 24 R CB -0.473 29.826 30.300 -0.001 0.000 0.875 24 R HN 0.301 nan 8.270 nan 0.000 0.445 25 I N 0.653 121.131 120.570 -0.153 0.000 2.163 25 I HA -0.278 3.864 4.170 -0.046 0.000 0.243 25 I C 2.423 178.373 176.117 -0.279 0.000 1.085 25 I CA 1.385 62.581 61.300 -0.173 0.000 1.347 25 I CB -0.318 37.597 38.000 -0.141 0.000 1.044 25 I HN 0.190 nan 8.210 nan 0.000 0.408 26 A N 0.206 122.753 122.820 -0.455 0.000 2.121 26 A HA -0.207 4.086 4.320 -0.046 0.000 0.218 26 A C 1.907 179.001 177.584 -0.816 0.000 1.154 26 A CA 1.798 53.449 52.037 -0.642 0.000 0.679 26 A CB -0.694 17.808 19.000 -0.829 0.000 0.795 26 A HN 0.475 nan 8.150 nan 0.000 0.458 27 N N -0.926 117.335 118.700 -0.731 0.000 2.412 27 N HA 0.160 4.873 4.740 -0.046 0.000 0.184 27 N C 0.979 176.405 175.510 -0.141 0.000 1.101 27 N CA 1.201 54.014 53.050 -0.394 0.000 0.881 27 N CB 0.083 38.458 38.487 -0.187 0.000 0.969 27 N HN 0.544 nan 8.380 nan 0.000 0.459 28 G N -0.023 108.685 108.800 -0.152 0.000 2.141 28 G HA2 -0.217 3.715 3.960 -0.046 0.000 0.231 28 G HA3 -0.217 3.715 3.960 -0.046 0.000 0.231 28 G C 0.469 175.338 174.900 -0.052 0.000 0.984 28 G CA 0.305 45.358 45.100 -0.078 0.000 0.660 28 G HN 0.364 nan 8.290 nan 0.000 0.525 29 D N -0.576 119.788 120.400 -0.059 0.000 2.312 29 D HA 0.108 4.720 4.640 -0.046 0.000 0.211 29 D C 2.296 178.585 176.300 -0.019 0.000 0.964 29 D CA 0.911 54.894 54.000 -0.028 0.000 0.877 29 D CB 0.203 40.988 40.800 -0.024 0.000 0.924 29 D HN 0.466 nan 8.370 nan 0.000 0.515 30 L N -0.828 120.375 121.223 -0.034 0.000 2.316 30 L HA 0.205 4.517 4.340 -0.046 0.000 0.207 30 L C 1.353 178.211 176.870 -0.019 0.000 1.070 30 L CA 0.932 55.759 54.840 -0.021 0.000 0.820 30 L CB 0.356 42.395 42.059 -0.034 0.000 0.992 30 L HN -0.068 nan 8.230 nan 0.000 0.466 31 L N -1.119 120.085 121.223 -0.032 0.000 2.920 31 L HA 0.576 4.889 4.340 -0.046 0.000 0.257 31 L C 0.357 177.213 176.870 -0.024 0.000 1.150 31 L CA 0.116 54.936 54.840 -0.033 0.000 0.959 31 L CB 0.366 42.397 42.059 -0.048 0.000 1.321 31 L HN 0.235 nan 8.230 nan 0.000 0.555 32 G N 0.386 109.173 108.800 -0.021 0.000 2.465 32 G HA2 -0.113 3.820 3.960 -0.046 0.000 0.681 32 G HA3 -0.113 3.820 3.960 -0.046 0.000 0.681 32 G C -0.163 174.728 174.900 -0.014 0.000 1.340 32 G CA -0.842 44.250 45.100 -0.013 0.000 0.884 32 G HN -0.161 nan 8.290 nan 0.000 0.650 33 K N 0.240 120.637 120.400 -0.005 0.000 2.589 33 K HA -0.020 4.273 4.320 -0.046 0.000 0.195 33 K C 1.348 177.949 176.600 0.002 0.000 1.040 33 K CA 1.716 58.003 56.287 0.001 0.000 0.950 33 K CB -0.007 32.499 32.500 0.009 0.000 0.781 33 K HN 0.783 nan 8.250 nan 0.000 0.486 34 D N -2.159 118.239 120.400 -0.004 0.000 2.562 34 D HA -0.029 4.583 4.640 -0.046 0.000 0.246 34 D C -0.067 176.227 176.300 -0.009 0.000 1.347 34 D CA -0.264 53.735 54.000 -0.003 0.000 0.800 34 D CB -0.167 40.632 40.800 -0.001 0.000 1.111 34 D HN -0.172 nan 8.370 nan 0.000 0.508 35 Q N 1.882 121.672 119.800 -0.016 0.000 2.431 35 Q HA 0.427 4.740 4.340 -0.046 0.000 0.249 35 Q C -2.693 173.290 176.000 -0.027 0.000 1.025 35 Q CA -1.970 53.819 55.803 -0.023 0.000 0.835 35 Q CB 1.511 30.231 28.738 -0.030 0.000 1.207 35 Q HN -0.107 nan 8.270 nan 0.000 0.490 36 P HA 0.005 nan 4.420 nan 0.000 0.269 36 P C -1.079 176.199 177.300 -0.036 0.000 1.211 36 P CA -0.089 62.998 63.100 -0.023 0.000 0.781 36 P CB 0.636 32.328 31.700 -0.013 0.000 0.877 37 V N -1.152 118.736 119.914 -0.043 0.000 3.078 37 V HA 0.662 4.754 4.120 -0.046 0.000 0.311 37 V C -0.852 175.213 176.094 -0.048 0.000 1.138 37 V CA -0.909 61.359 62.300 -0.053 0.000 1.007 37 V CB 2.242 34.019 31.823 -0.075 0.000 1.045 37 V HN 0.258 nan 8.190 nan 0.000 0.432 38 I N 2.696 123.237 120.570 -0.048 0.000 2.466 38 I HA 0.483 4.625 4.170 -0.046 0.000 0.289 38 I C -0.897 175.189 176.117 -0.052 0.000 1.026 38 I CA -0.531 60.743 61.300 -0.043 0.000 1.078 38 I CB 2.031 40.011 38.000 -0.033 0.000 1.249 38 I HN 0.469 nan 8.210 nan 0.000 0.429 39 L N 6.552 127.740 121.223 -0.059 0.000 2.282 39 L HA 0.445 4.758 4.340 -0.046 0.000 0.288 39 L C -0.448 176.385 176.870 -0.062 0.000 1.033 39 L CA -0.381 54.417 54.840 -0.069 0.000 0.807 39 L CB 1.216 43.219 42.059 -0.093 0.000 1.209 39 L HN 0.539 nan 8.230 nan 0.000 0.423 40 Q N 5.169 124.932 119.800 -0.061 0.000 2.333 40 Q HA 0.608 4.920 4.340 -0.046 0.000 0.268 40 Q C -1.332 174.611 176.000 -0.096 0.000 1.007 40 Q CA -0.412 55.347 55.803 -0.073 0.000 0.810 40 Q CB 2.587 31.285 28.738 -0.066 0.000 1.264 40 Q HN 0.521 nan 8.270 nan 0.000 0.452 41 L N 3.580 124.741 121.223 -0.104 0.000 2.343 41 L HA 0.503 4.815 4.340 -0.046 0.000 0.278 41 L C -1.048 175.747 176.870 -0.125 0.000 0.996 41 L CA -0.877 53.903 54.840 -0.100 0.000 0.831 41 L CB 1.221 43.237 42.059 -0.071 0.000 1.232 41 L HN 0.368 nan 8.230 nan 0.000 0.413 42 L N 3.312 124.445 121.223 -0.151 0.000 2.334 42 L HA 0.733 5.045 4.340 -0.046 0.000 0.275 42 L C -0.648 176.165 176.870 -0.095 0.000 1.036 42 L CA 0.566 55.309 54.840 -0.162 0.000 0.807 42 L CB 1.432 43.337 42.059 -0.257 0.000 1.231 42 L HN 0.590 nan 8.230 nan 0.000 0.438 43 D N 1.814 122.167 120.400 -0.079 0.000 2.738 43 D HA 0.215 4.828 4.640 -0.046 0.000 0.308 43 D C -1.243 175.030 176.300 -0.045 0.000 1.311 43 D CA -0.518 53.452 54.000 -0.049 0.000 0.799 43 D CB 1.180 41.964 40.800 -0.028 0.000 1.332 43 D HN 0.360 nan 8.370 nan 0.000 0.441 44 L N 2.134 123.339 121.223 -0.029 0.000 2.536 44 L HA 0.082 4.395 4.340 -0.046 0.000 0.294 44 L C -1.032 175.823 176.870 -0.024 0.000 1.257 44 L CA -0.103 54.723 54.840 -0.024 0.000 0.850 44 L CB -0.385 41.667 42.059 -0.013 0.000 1.105 44 L HN 0.385 nan 8.230 nan 0.000 0.517 45 P HA -0.259 nan 4.420 nan 0.000 0.216 45 P C 1.124 178.415 177.300 -0.015 0.000 1.167 45 P CA 1.648 64.737 63.100 -0.019 0.000 0.914 45 P CB -0.101 31.590 31.700 -0.015 0.000 0.793 46 Q N -1.088 118.705 119.800 -0.011 0.000 2.488 46 Q HA 0.050 4.362 4.340 -0.046 0.000 0.211 46 Q C 1.379 177.373 176.000 -0.010 0.000 0.967 46 Q CA 1.384 57.181 55.803 -0.009 0.000 0.926 46 Q CB -0.507 28.227 28.738 -0.006 0.000 0.992 46 Q HN 0.130 nan 8.270 nan 0.000 0.506 47 A N 0.274 123.087 122.820 -0.011 0.000 2.348 47 A HA 0.078 4.371 4.320 -0.046 0.000 0.224 47 A C 1.717 179.294 177.584 -0.012 0.000 1.227 47 A CA -0.303 51.727 52.037 -0.011 0.000 0.885 47 A CB 0.234 19.228 19.000 -0.010 0.000 0.933 47 A HN 0.133 nan 8.150 nan 0.000 0.506 48 Q N 0.309 120.100 119.800 -0.015 0.000 2.045 48 Q HA -0.235 4.077 4.340 -0.046 0.000 0.206 48 Q C 2.406 178.401 176.000 -0.010 0.000 0.991 48 Q CA 1.910 57.703 55.803 -0.016 0.000 0.851 48 Q CB -0.817 27.910 28.738 -0.018 0.000 0.911 48 Q HN 0.656 nan 8.270 nan 0.000 0.418 49 A N 1.216 124.032 122.820 -0.008 0.000 1.917 49 A HA -0.194 4.099 4.320 -0.046 0.000 0.219 49 A C 2.356 179.940 177.584 -0.000 0.000 1.182 49 A CA 2.460 54.495 52.037 -0.004 0.000 0.633 49 A CB -0.806 18.191 19.000 -0.004 0.000 0.819 49 A HN 0.413 nan 8.150 nan 0.000 0.448 50 A N -0.775 122.042 122.820 -0.004 0.000 1.930 50 A HA 0.052 4.344 4.320 -0.046 0.000 0.217 50 A C 2.198 179.788 177.584 0.010 0.000 1.175 50 A CA 1.642 53.677 52.037 -0.003 0.000 0.627 50 A CB -0.876 18.115 19.000 -0.015 0.000 0.815 50 A HN 0.442 nan 8.150 nan 0.000 0.443 51 V N -0.008 119.910 119.914 0.007 0.000 2.392 51 V HA -0.284 3.809 4.120 -0.046 0.000 0.249 51 V C 2.488 178.593 176.094 0.019 0.000 1.059 51 V CA 2.450 64.758 62.300 0.012 0.000 1.051 51 V CB -0.708 31.111 31.823 -0.006 0.000 0.658 51 V HN 0.485 nan 8.190 nan 0.000 0.455 52 K N 0.850 121.258 120.400 0.013 0.000 2.002 52 K HA -0.076 4.216 4.320 -0.046 0.000 0.209 52 K C 2.265 178.887 176.600 0.037 0.000 1.048 52 K CA 1.530 57.828 56.287 0.017 0.000 0.930 52 K CB -1.237 31.269 32.500 0.010 0.000 0.714 52 K HN 0.468 nan 8.250 nan 0.000 0.438 53 G N 0.327 109.151 108.800 0.040 0.000 2.547 53 G HA2 -0.285 3.648 3.960 -0.046 0.000 0.221 53 G HA3 -0.285 3.648 3.960 -0.046 0.000 0.221 53 G C 1.541 176.510 174.900 0.115 0.000 1.140 53 G CA 1.447 46.584 45.100 0.061 0.000 0.760 53 G HN 0.179 nan 8.290 nan 0.000 0.583 54 V N 0.263 120.252 119.914 0.124 0.000 2.427 54 V HA -0.134 3.959 4.120 -0.046 0.000 0.248 54 V C 3.007 179.187 176.094 0.144 0.000 1.051 54 V CA 1.398 63.828 62.300 0.216 0.000 1.048 54 V CB -0.174 31.785 31.823 0.226 0.000 0.666 54 V HN 0.271 nan 8.190 nan 0.000 0.456 55 V N -0.251 119.702 119.914 0.066 0.000 2.427 55 V HA -0.307 3.785 4.120 -0.046 0.000 0.248 55 V C 2.360 178.492 176.094 0.062 0.000 1.051 55 V CA 2.199 64.518 62.300 0.031 0.000 1.048 55 V CB -0.657 31.169 31.823 0.006 0.000 0.666 55 V HN 0.473 nan 8.190 nan 0.000 0.456 56 M N -0.522 119.123 119.600 0.075 0.000 2.149 56 M HA -0.210 4.243 4.480 -0.046 0.000 0.261 56 M C 2.148 178.517 176.300 0.115 0.000 1.064 56 M CA 1.872 57.218 55.300 0.076 0.000 1.102 56 M CB -0.569 32.070 32.600 0.064 0.000 1.369 56 M HN 0.339 nan 8.290 nan 0.000 0.408 57 E N 0.401 120.713 120.200 0.187 0.000 2.150 57 E HA -0.123 4.199 4.350 -0.046 0.000 0.193 57 E C 2.099 178.913 176.600 0.357 0.000 0.985 57 E CA 0.972 57.543 56.400 0.284 0.000 0.814 57 E CB -0.133 29.835 29.700 0.447 0.000 0.752 57 E HN 0.542 nan 8.360 nan 0.000 0.466 58 L N 1.126 122.496 121.223 0.245 0.000 2.056 58 L HA -0.182 4.130 4.340 -0.046 0.000 0.207 58 L C 2.028 178.995 176.870 0.162 0.000 1.078 58 L CA 0.873 55.819 54.840 0.177 0.000 0.749 58 L CB -0.272 41.757 42.059 -0.050 0.000 0.901 58 L HN 0.044 nan 8.230 nan 0.000 0.433 59 D N 0.155 120.613 120.400 0.097 0.000 2.123 59 D HA -0.188 4.425 4.640 -0.046 0.000 0.196 59 D C 1.466 177.780 176.300 0.022 0.000 0.992 59 D CA 1.225 55.259 54.000 0.057 0.000 0.833 59 D CB -0.270 40.555 40.800 0.042 0.000 0.954 59 D HN 0.271 nan 8.370 nan 0.000 0.455 60 D N -0.434 119.988 120.400 0.037 0.000 2.403 60 D HA -0.065 4.547 4.640 -0.046 0.000 0.227 60 D C 1.348 177.611 176.300 -0.061 0.000 0.995 60 D CA 0.193 54.195 54.000 0.003 0.000 0.928 60 D CB -0.213 40.606 40.800 0.031 0.000 0.887 60 D HN 0.259 nan 8.370 nan 0.000 0.529 61 C N -0.141 119.081 119.300 -0.130 0.000 2.780 61 C HA 0.479 4.912 4.460 -0.046 0.000 0.267 61 C C 1.357 176.024 174.990 -0.538 0.000 1.266 61 C CA -0.040 58.721 59.018 -0.428 0.000 1.709 61 C CB -0.789 26.462 27.740 -0.815 0.000 1.975 61 C HN 0.439 nan 8.230 nan 0.000 0.582 62 A N 0.354 123.000 122.820 -0.290 0.000 2.667 62 A HA -0.219 4.074 4.320 -0.046 0.000 0.298 62 A C -0.151 177.328 177.584 -0.174 0.000 1.483 62 A CA 0.386 52.322 52.037 -0.168 0.000 0.738 62 A CB -2.408 16.516 19.000 -0.125 0.000 1.067 62 A HN 0.491 nan 8.150 nan 0.000 0.451 63 F N -0.328 119.635 119.950 0.021 0.000 2.438 63 F HA 0.396 4.887 4.527 -0.060 0.000 0.356 63 F C -0.378 175.425 175.800 0.005 0.000 1.099 63 F CA -1.151 56.859 58.000 0.015 0.000 1.185 63 F CB 0.539 39.545 39.000 0.011 0.000 1.115 63 F HN 0.095 nan 8.300 nan 0.000 0.526 64 P HA -0.175 nan 4.420 nan 0.000 0.216 64 P C 1.539 178.891 177.300 0.088 0.000 1.153 64 P CA 1.443 64.607 63.100 0.107 0.000 0.858 64 P CB 0.182 31.932 31.700 0.082 0.000 0.789 65 L N -2.069 119.207 121.223 0.089 0.000 2.599 65 L HA 0.032 4.345 4.340 -0.046 0.000 0.230 65 L C 0.905 177.782 176.870 0.011 0.000 1.141 65 L CA -0.257 54.599 54.840 0.028 0.000 0.877 65 L CB -0.338 41.714 42.059 -0.011 0.000 1.009 65 L HN 0.009 nan 8.230 nan 0.000 0.447 66 L N 0.117 121.370 121.223 0.050 0.000 2.261 66 L HA 0.342 4.654 4.340 -0.046 0.000 0.289 66 L C 0.951 177.835 176.870 0.024 0.000 1.059 66 L CA 0.181 55.035 54.840 0.024 0.000 0.816 66 L CB 1.104 43.207 42.059 0.074 0.000 1.191 66 L HN -0.048 nan 8.230 nan 0.000 0.431 67 A N 3.747 126.568 122.820 0.001 0.000 2.267 67 A HA 0.700 4.992 4.320 -0.046 0.000 0.213 67 A C 0.808 178.390 177.584 -0.003 0.000 1.192 67 A CA 0.573 52.611 52.037 0.001 0.000 0.851 67 A CB -0.349 18.647 19.000 -0.007 0.000 0.881 67 A HN 0.965 nan 8.150 nan 0.000 0.494 68 G N -1.890 106.905 108.800 -0.008 0.000 2.384 68 G HA2 0.456 4.389 3.960 -0.046 0.000 0.300 68 G HA3 0.456 4.389 3.960 -0.046 0.000 0.300 68 G C -1.736 173.150 174.900 -0.023 0.000 1.582 68 G CA -0.210 44.883 45.100 -0.013 0.000 0.875 68 G HN 0.529 nan 8.290 nan 0.000 0.628 69 V N 0.297 120.197 119.914 -0.024 0.000 2.709 69 V HA 0.735 4.828 4.120 -0.046 0.000 0.308 69 V C -0.073 176.000 176.094 -0.035 0.000 1.062 69 V CA -0.779 61.500 62.300 -0.036 0.000 0.901 69 V CB 1.811 33.613 31.823 -0.036 0.000 1.003 69 V HN 0.799 nan 8.190 nan 0.000 0.425 70 V N 5.414 125.301 119.914 -0.045 0.000 2.667 70 V HA 0.606 4.699 4.120 -0.046 0.000 0.308 70 V C -0.318 175.742 176.094 -0.057 0.000 1.048 70 V CA -0.527 61.745 62.300 -0.047 0.000 0.928 70 V CB 2.022 33.815 31.823 -0.051 0.000 1.004 70 V HN 0.673 nan 8.190 nan 0.000 0.444 71 I N 2.571 123.109 120.570 -0.052 0.000 2.608 71 I HA 0.743 4.886 4.170 -0.046 0.000 0.295 71 I C -0.341 175.739 176.117 -0.061 0.000 1.049 71 I CA -0.202 61.065 61.300 -0.055 0.000 1.063 71 I CB 2.425 40.402 38.000 -0.038 0.000 1.248 71 I HN 0.746 nan 8.210 nan 0.000 0.424 72 T N 1.843 116.352 114.554 -0.074 0.000 2.774 72 T HA 0.128 4.450 4.350 -0.046 0.000 0.325 72 T C -1.371 173.275 174.700 -0.089 0.000 1.753 72 T CA -0.550 61.503 62.100 -0.079 0.000 1.024 72 T CB 1.285 70.095 68.868 -0.096 0.000 1.628 72 T HN 0.802 nan 8.240 nan 0.000 0.497 73 D N 0.753 121.107 120.400 -0.077 0.000 2.395 73 D HA 0.232 4.845 4.640 -0.046 0.000 0.213 73 D C -0.039 176.210 176.300 -0.085 0.000 1.110 73 D CA -0.108 53.847 54.000 -0.074 0.000 0.835 73 D CB 0.368 41.139 40.800 -0.049 0.000 0.965 73 D HN 0.375 nan 8.370 nan 0.000 0.505 74 D N 0.727 121.067 120.400 -0.101 0.000 2.414 74 D HA 0.237 4.850 4.640 -0.046 0.000 0.232 74 D C -1.808 174.398 176.300 -0.157 0.000 1.070 74 D CA -2.391 51.552 54.000 -0.096 0.000 0.839 74 D CB 2.391 43.151 40.800 -0.066 0.000 1.079 74 D HN -0.232 nan 8.370 nan 0.000 0.521 75 P HA -0.141 nan 4.420 nan 0.000 0.215 75 P C 0.928 178.138 177.300 -0.151 0.000 1.153 75 P CA 1.406 64.356 63.100 -0.250 0.000 0.853 75 P CB 0.309 32.028 31.700 0.031 0.000 0.788 76 K N -0.747 119.652 120.400 -0.001 0.000 2.147 76 K HA -0.068 4.224 4.320 -0.046 0.000 0.205 76 K C 1.890 178.489 176.600 -0.001 0.000 1.049 76 K CA 1.105 57.423 56.287 0.051 0.000 0.936 76 K CB -0.610 31.913 32.500 0.039 0.000 0.722 76 K HN 0.060 nan 8.250 nan 0.000 0.446 77 V N 0.929 120.803 119.914 -0.067 0.000 2.379 77 V HA -0.115 3.978 4.120 -0.046 0.000 0.243 77 V C 2.289 178.304 176.094 -0.131 0.000 1.035 77 V CA 1.641 63.896 62.300 -0.075 0.000 1.035 77 V CB -0.462 31.316 31.823 -0.075 0.000 0.673 77 V HN 0.297 nan 8.190 nan 0.000 0.457 78 A N -0.010 122.651 122.820 -0.265 0.000 1.958 78 A HA -0.238 4.055 4.320 -0.046 0.000 0.221 78 A C 1.873 179.249 177.584 -0.347 0.000 1.178 78 A CA 2.245 54.034 52.037 -0.413 0.000 0.642 78 A CB -0.656 17.912 19.000 -0.720 0.000 0.816 78 A HN 0.526 nan 8.150 nan 0.000 0.453 79 F N -0.261 119.671 119.950 -0.031 0.000 2.749 79 F HA 0.268 4.772 4.527 -0.039 0.000 0.300 79 F C 1.581 177.362 175.800 -0.032 0.000 1.103 79 F CA 0.091 58.071 58.000 -0.033 0.000 1.342 79 F CB -0.653 38.330 39.000 -0.028 0.000 1.098 79 F HN 0.175 nan 8.300 nan 0.000 0.586 80 K N 1.007 121.474 120.400 0.112 0.000 2.440 80 K HA -0.017 4.275 4.320 -0.046 0.000 0.275 80 K C 0.629 177.253 176.600 0.040 0.000 1.082 80 K CA 0.909 57.232 56.287 0.060 0.000 1.135 80 K CB -1.464 31.050 32.500 0.022 0.000 0.864 80 K HN 0.427 nan 8.250 nan 0.000 0.479 81 D N -1.350 119.068 120.400 0.030 0.000 3.070 81 D HA -0.190 4.423 4.640 -0.046 0.000 0.220 81 D C 0.423 176.725 176.300 0.003 0.000 1.176 81 D CA 1.595 55.599 54.000 0.007 0.000 0.924 81 D CB -1.976 38.823 40.800 -0.002 0.000 1.124 81 D HN 1.357 nan 8.370 nan 0.000 0.411 82 A N 0.634 123.472 122.820 0.030 0.000 2.566 82 A HA 0.049 4.342 4.320 -0.046 0.000 0.245 82 A C 1.229 178.794 177.584 -0.033 0.000 1.056 82 A CA 0.852 52.902 52.037 0.022 0.000 0.757 82 A CB 0.332 19.391 19.000 0.099 0.000 0.979 82 A HN 0.149 nan 8.150 nan 0.000 0.508 83 D N 1.078 121.444 120.400 -0.056 0.000 2.338 83 D HA 0.127 4.740 4.640 -0.046 0.000 0.208 83 D C 0.011 176.225 176.300 -0.142 0.000 0.997 83 D CA 0.929 54.870 54.000 -0.099 0.000 0.880 83 D CB 0.432 41.176 40.800 -0.093 0.000 0.980 83 D HN 0.312 nan 8.370 nan 0.000 0.509 84 V N 0.695 120.543 119.914 -0.111 0.000 2.735 84 V HA 0.684 4.777 4.120 -0.046 0.000 0.310 84 V C -0.649 175.411 176.094 -0.057 0.000 1.061 84 V CA -1.050 61.175 62.300 -0.124 0.000 0.913 84 V CB 2.058 33.812 31.823 -0.115 0.000 1.005 84 V HN 0.077 nan 8.190 nan 0.000 0.428 85 A N 4.416 127.202 122.820 -0.057 0.000 2.359 85 A HA 0.879 5.171 4.320 -0.046 0.000 0.303 85 A C -1.555 176.049 177.584 0.033 0.000 1.066 85 A CA -0.433 51.617 52.037 0.021 0.000 0.730 85 A CB 1.132 20.114 19.000 -0.029 0.000 1.211 85 A HN 0.596 nan 8.150 nan 0.000 0.439 86 L N 3.256 124.521 121.223 0.071 0.000 2.295 86 L HA 0.384 4.697 4.340 -0.046 0.000 0.281 86 L C -0.317 176.613 176.870 0.101 0.000 1.018 86 L CA -0.055 54.822 54.840 0.061 0.000 0.841 86 L CB 0.857 42.936 42.059 0.033 0.000 1.218 86 L HN 0.648 nan 8.230 nan 0.000 0.424 87 L N 4.260 125.559 121.223 0.127 0.000 2.358 87 L HA 0.245 4.558 4.340 -0.046 0.000 0.274 87 L C 1.116 178.097 176.870 0.186 0.000 1.136 87 L CA -0.260 54.687 54.840 0.178 0.000 0.970 87 L CB 0.637 42.854 42.059 0.264 0.000 1.314 87 L HN 0.403 nan 8.230 nan 0.000 0.427 88 V N 1.226 121.216 119.914 0.126 0.000 2.725 88 V HA 0.048 4.141 4.120 -0.046 0.000 0.247 88 V C 1.603 177.778 176.094 0.134 0.000 1.058 88 V CA 0.760 63.127 62.300 0.113 0.000 1.080 88 V CB 0.001 31.869 31.823 0.075 0.000 0.713 88 V HN 0.779 nan 8.190 nan 0.000 0.465 89 G N -0.034 108.833 108.800 0.112 0.000 2.442 89 G HA2 0.546 4.479 3.960 -0.046 0.000 0.249 89 G HA3 0.546 4.479 3.960 -0.046 0.000 0.249 89 G C -0.417 174.585 174.900 0.169 0.000 1.263 89 G CA 0.809 45.967 45.100 0.095 0.000 0.846 89 G HN 0.714 nan 8.290 nan 0.000 0.555 90 A N 2.290 125.210 122.820 0.166 0.000 2.586 90 A HA 0.728 5.021 4.320 -0.046 0.000 0.291 90 A C -0.488 177.187 177.584 0.152 0.000 1.062 90 A CA -0.892 51.290 52.037 0.242 0.000 0.666 90 A CB 1.211 20.394 19.000 0.305 0.000 1.281 90 A HN 0.555 nan 8.150 nan 0.000 0.421 91 R N 1.093 121.685 120.500 0.153 0.000 2.389 91 R HA 0.470 4.782 4.340 -0.046 0.000 0.295 91 R C -2.512 173.836 176.300 0.080 0.000 1.075 91 R CA -1.616 54.543 56.100 0.099 0.000 1.005 91 R CB 0.140 30.496 30.300 0.093 0.000 0.987 91 R HN 0.569 nan 8.270 nan 0.000 0.452 92 P HA 0.273 nan 4.420 nan 0.000 0.286 92 P C -0.310 177.013 177.300 0.038 0.000 1.261 92 P CA -0.545 62.583 63.100 0.047 0.000 0.821 92 P CB 0.606 32.330 31.700 0.040 0.000 1.013 93 R N 1.309 121.827 120.500 0.030 0.000 2.570 93 R HA 0.481 4.794 4.340 -0.046 0.000 0.277 93 R C 0.748 177.060 176.300 0.019 0.000 1.039 93 R CA 0.276 56.389 56.100 0.023 0.000 1.065 93 R CB -1.300 29.009 30.300 0.015 0.000 0.964 93 R HN 0.824 nan 8.270 nan 0.000 0.428 98 E N 1.805 122.011 120.200 0.010 0.000 2.283 98 E HA 0.406 4.729 4.350 -0.046 0.000 0.267 98 E C 0.498 177.101 176.600 0.006 0.000 1.045 98 E CA 0.000 56.404 56.400 0.006 0.000 0.884 98 E CB 0.987 30.690 29.700 0.005 0.000 1.106 98 E HN 0.870 nan 8.360 nan 0.000 0.408 99 R N -0.049 120.451 120.500 -0.000 0.000 2.343 99 R HA -0.273 4.040 4.340 -0.046 0.000 0.264 99 R C 2.238 178.537 176.300 -0.001 0.000 1.212 99 R CA 3.222 59.319 56.100 -0.004 0.000 1.037 99 R CB -0.961 29.332 30.300 -0.012 0.000 0.874 99 R HN 0.595 nan 8.270 nan 0.000 0.489 100 K N 0.789 121.192 120.400 0.005 0.000 2.026 100 K HA -0.149 4.143 4.320 -0.046 0.000 0.208 100 K C 1.650 178.263 176.600 0.023 0.000 1.048 100 K CA 1.872 58.165 56.287 0.011 0.000 0.929 100 K CB -0.647 31.863 32.500 0.017 0.000 0.713 100 K HN 0.610 nan 8.250 nan 0.000 0.439 101 D N 0.059 120.476 120.400 0.027 0.000 2.259 101 D HA -0.003 4.609 4.640 -0.046 0.000 0.216 101 D C 2.052 178.376 176.300 0.040 0.000 0.961 101 D CA 0.666 54.689 54.000 0.039 0.000 0.878 101 D CB -0.483 40.339 40.800 0.036 0.000 1.009 101 D HN 0.278 nan 8.370 nan 0.000 0.490 102 L N 0.648 121.889 121.223 0.030 0.000 2.040 102 L HA -0.280 4.033 4.340 -0.046 0.000 0.228 102 L C 2.203 179.094 176.870 0.034 0.000 1.092 102 L CA 1.582 56.441 54.840 0.031 0.000 0.805 102 L CB -0.210 41.859 42.059 0.017 0.000 0.905 102 L HN 0.028 nan 8.230 nan 0.000 0.443 103 L N -0.066 121.169 121.223 0.020 0.000 2.141 103 L HA -0.162 4.151 4.340 -0.046 0.000 0.209 103 L C 2.933 179.828 176.870 0.041 0.000 1.094 103 L CA 2.109 56.956 54.840 0.011 0.000 0.763 103 L CB -0.811 41.240 42.059 -0.013 0.000 0.908 103 L HN 0.657 nan 8.230 nan 0.000 0.437 104 S N -1.223 114.513 115.700 0.059 0.000 2.348 104 S HA -0.032 4.410 4.470 -0.046 0.000 0.219 104 S C 2.154 176.817 174.600 0.105 0.000 1.033 104 S CA 0.620 58.878 58.200 0.097 0.000 0.974 104 S CB -0.751 62.513 63.200 0.106 0.000 0.868 104 S HN 0.309 nan 8.310 nan 0.000 0.459 105 A N 2.465 125.338 122.820 0.090 0.000 2.024 105 A HA -0.089 4.203 4.320 -0.046 0.000 0.220 105 A C 2.095 179.759 177.584 0.133 0.000 1.164 105 A CA 1.578 53.672 52.037 0.095 0.000 0.643 105 A CB -0.834 18.212 19.000 0.077 0.000 0.806 105 A HN 0.702 nan 8.150 nan 0.000 0.451 106 N N -0.476 118.314 118.700 0.151 0.000 2.424 106 N HA 0.069 4.782 4.740 -0.046 0.000 0.178 106 N C 1.841 177.541 175.510 0.316 0.000 1.060 106 N CA 0.843 54.043 53.050 0.250 0.000 0.901 106 N CB -0.034 38.556 38.487 0.173 0.000 0.979 106 N HN 0.495 nan 8.380 nan 0.000 0.451 107 A N 1.734 124.675 122.820 0.200 0.000 1.873 107 A HA -0.124 4.169 4.320 -0.046 0.000 0.215 107 A C 2.301 180.007 177.584 0.202 0.000 1.186 107 A CA 2.089 54.246 52.037 0.201 0.000 0.616 107 A CB -0.979 18.117 19.000 0.161 0.000 0.823 107 A HN 0.393 nan 8.150 nan 0.000 0.442 108 E N 0.393 120.687 120.200 0.157 0.000 2.055 108 E HA -0.287 4.036 4.350 -0.046 0.000 0.209 108 E C 1.834 178.500 176.600 0.110 0.000 1.036 108 E CA 1.954 58.422 56.400 0.114 0.000 0.849 108 E CB -1.107 28.645 29.700 0.087 0.000 0.767 108 E HN 0.676 nan 8.360 nan 0.000 0.461 109 I N -1.144 119.498 120.570 0.120 0.000 2.264 109 I HA -0.174 3.969 4.170 -0.046 0.000 0.248 109 I C 2.428 178.480 176.117 -0.108 0.000 1.111 109 I CA 1.562 62.866 61.300 0.007 0.000 1.382 109 I CB -0.156 37.849 38.000 0.010 0.000 1.060 109 I HN 0.274 nan 8.210 nan 0.000 0.418 110 F N 0.170 120.167 119.950 0.078 0.000 2.754 110 F HA -0.058 4.443 4.527 -0.043 0.000 0.297 110 F C 2.577 178.415 175.800 0.063 0.000 1.122 110 F CA 1.003 59.050 58.000 0.079 0.000 1.400 110 F CB -0.356 38.692 39.000 0.080 0.000 1.117 110 F HN 0.103 nan 8.300 nan 0.000 0.587 111 T N -3.235 111.428 114.554 0.181 0.000 2.814 111 T HA -0.076 4.247 4.350 -0.046 0.000 0.254 111 T C 2.062 176.806 174.700 0.072 0.000 1.037 111 T CA 1.011 63.177 62.100 0.110 0.000 1.143 111 T CB -1.005 67.919 68.868 0.093 0.000 0.866 111 T HN 0.011 nan 8.240 nan 0.000 0.431 112 V N 2.427 122.377 119.914 0.061 0.000 2.277 112 V HA -0.299 3.793 4.120 -0.046 0.000 0.253 112 V C 2.872 179.002 176.094 0.061 0.000 1.067 112 V CA 2.292 64.621 62.300 0.048 0.000 1.047 112 V CB -0.884 30.958 31.823 0.033 0.000 0.649 112 V HN 0.576 nan 8.190 nan 0.000 0.447 113 Q N -0.655 119.170 119.800 0.043 0.000 2.204 113 Q HA 0.031 4.344 4.340 -0.046 0.000 0.198 113 Q C 2.429 178.411 176.000 -0.031 0.000 0.946 113 Q CA 1.105 56.956 55.803 0.081 0.000 0.859 113 Q CB -0.361 28.386 28.738 0.015 0.000 0.946 113 Q HN 0.705 nan 8.270 nan 0.000 0.474 114 G N 1.120 109.933 108.800 0.021 0.000 2.408 114 G HA2 -0.221 3.712 3.960 -0.046 0.000 0.217 114 G HA3 -0.221 3.712 3.960 -0.046 0.000 0.217 114 G C 1.494 176.414 174.900 0.032 0.000 1.150 114 G CA 0.892 46.025 45.100 0.054 0.000 0.776 114 G HN 0.382 nan 8.290 nan 0.000 0.542 115 A N 1.546 124.388 122.820 0.037 0.000 1.859 115 A HA 0.125 4.418 4.320 -0.046 0.000 0.217 115 A C 2.878 180.487 177.584 0.042 0.000 1.198 115 A CA 2.779 54.838 52.037 0.037 0.000 0.629 115 A CB -1.153 17.872 19.000 0.041 0.000 0.830 115 A HN 0.931 nan 8.150 nan 0.000 0.446 116 A N -0.638 122.224 122.820 0.070 0.000 1.917 116 A HA -0.111 4.181 4.320 -0.046 0.000 0.219 116 A C 2.219 179.843 177.584 0.067 0.000 1.182 116 A CA 1.695 53.807 52.037 0.124 0.000 0.633 116 A CB -0.681 18.482 19.000 0.271 0.000 0.819 116 A HN 0.503 nan 8.150 nan 0.000 0.448 117 L N -0.597 120.557 121.223 -0.116 0.000 2.046 117 L HA -0.219 4.094 4.340 -0.046 0.000 0.208 117 L C 2.532 179.365 176.870 -0.062 0.000 1.077 117 L CA 1.789 56.488 54.840 -0.235 0.000 0.747 117 L CB -0.482 41.353 42.059 -0.373 0.000 0.896 117 L HN 0.616 nan 8.230 nan 0.000 0.432 118 N N -0.177 118.522 118.700 -0.002 0.000 2.300 118 N HA -0.214 4.499 4.740 -0.046 0.000 0.179 118 N C 1.777 177.302 175.510 0.025 0.000 1.016 118 N CA 1.066 54.136 53.050 0.033 0.000 0.876 118 N CB 0.074 38.596 38.487 0.058 0.000 0.979 118 N HN 0.255 nan 8.380 nan 0.000 0.432 119 E N -0.718 119.499 120.200 0.029 0.000 2.072 119 E HA -0.117 4.205 4.350 -0.046 0.000 0.191 119 E C 1.408 178.029 176.600 0.034 0.000 0.985 119 E CA 1.625 58.045 56.400 0.033 0.000 0.801 119 E CB 0.215 29.940 29.700 0.041 0.000 0.750 119 E HN 0.405 nan 8.360 nan 0.000 0.452 120 V N -3.385 116.556 119.914 0.045 0.000 3.480 120 V HA 0.481 4.574 4.120 -0.046 0.000 0.263 120 V C 0.772 176.890 176.094 0.041 0.000 1.442 120 V CA 0.073 62.403 62.300 0.050 0.000 1.053 120 V CB 0.149 32.019 31.823 0.079 0.000 0.846 120 V HN 0.156 nan 8.190 nan 0.000 0.440 121 A N 1.506 124.343 122.820 0.027 0.000 2.386 121 A HA 0.550 4.842 4.320 -0.046 0.000 0.246 121 A C 0.756 178.330 177.584 -0.016 0.000 1.089 121 A CA 0.825 52.865 52.037 0.004 0.000 0.790 121 A CB 0.172 19.135 19.000 -0.062 0.000 1.042 121 A HN 1.014 nan 8.150 nan 0.000 0.497 122 S N -0.026 115.657 115.700 -0.028 0.000 2.558 122 S HA 0.009 4.452 4.470 -0.046 0.000 0.291 122 S C 1.144 175.718 174.600 -0.044 0.000 1.306 122 S CA -0.257 57.922 58.200 -0.036 0.000 1.056 122 S CB 0.252 63.422 63.200 -0.050 0.000 0.836 122 S HN 0.583 nan 8.310 nan 0.000 0.504 123 R N 2.200 122.681 120.500 -0.031 0.000 2.285 123 R HA -0.010 4.303 4.340 -0.046 0.000 0.213 123 R C 0.609 176.888 176.300 -0.035 0.000 1.068 123 R CA 0.977 57.063 56.100 -0.023 0.000 1.004 123 R CB -0.861 29.433 30.300 -0.011 0.000 0.873 123 R HN 0.745 nan 8.270 nan 0.000 0.467 124 D N -0.285 120.081 120.400 -0.057 0.000 2.462 124 D HA 0.018 4.631 4.640 -0.046 0.000 0.221 124 D C -0.410 175.816 176.300 -0.123 0.000 1.173 124 D CA -0.147 53.809 54.000 -0.072 0.000 0.831 124 D CB 0.533 41.292 40.800 -0.069 0.000 1.001 124 D HN -0.210 nan 8.370 nan 0.000 0.499 125 V N 1.164 120.996 119.914 -0.137 0.000 2.843 125 V HA 0.152 4.245 4.120 -0.046 0.000 0.305 125 V C -0.193 175.737 176.094 -0.273 0.000 1.065 125 V CA -0.076 62.108 62.300 -0.193 0.000 1.116 125 V CB 0.838 32.549 31.823 -0.187 0.000 0.968 125 V HN 0.008 nan 8.190 nan 0.000 0.487 126 K N 5.889 126.063 120.400 -0.377 0.000 2.263 126 K HA 0.480 4.773 4.320 -0.046 0.000 0.272 126 K C -1.029 175.396 176.600 -0.292 0.000 1.033 126 K CA -0.518 55.428 56.287 -0.569 0.000 0.884 126 K CB 1.718 33.488 32.500 -1.217 0.000 1.107 126 K HN 0.502 nan 8.250 nan 0.000 0.460 127 V N 4.290 124.123 119.914 -0.134 0.000 2.481 127 V HA 0.334 4.426 4.120 -0.046 0.000 0.286 127 V C -0.448 175.753 176.094 0.178 0.000 1.042 127 V CA -0.918 61.326 62.300 -0.094 0.000 0.928 127 V CB 1.287 32.880 31.823 -0.383 0.000 0.986 127 V HN 0.555 nan 8.190 nan 0.000 0.462 128 L N 6.075 127.364 121.223 0.110 0.000 2.406 128 L HA 0.669 4.982 4.340 -0.046 0.000 0.272 128 L C -0.674 176.207 176.870 0.019 0.000 0.980 128 L CA -0.034 54.834 54.840 0.046 0.000 0.831 128 L CB 1.919 43.953 42.059 -0.043 0.000 1.253 128 L HN 0.413 nan 8.230 nan 0.000 0.406 129 V N 6.166 126.088 119.914 0.013 0.000 2.439 129 V HA 0.384 4.477 4.120 -0.046 0.000 0.282 129 V C 0.618 176.696 176.094 -0.027 0.000 1.039 129 V CA -0.269 62.073 62.300 0.069 0.000 0.913 129 V CB 1.454 33.331 31.823 0.089 0.000 0.983 129 V HN 0.723 nan 8.190 nan 0.000 0.460 130 V N 2.961 122.888 119.914 0.021 0.000 3.359 130 V HA 0.271 4.364 4.120 -0.046 0.000 0.245 130 V C 1.425 177.531 176.094 0.020 0.000 1.247 130 V CA 0.720 63.001 62.300 -0.031 0.000 1.145 130 V CB 0.213 32.025 31.823 -0.017 0.000 0.906 130 V HN 0.920 nan 8.190 nan 0.000 0.464 131 G N 2.133 110.997 108.800 0.107 0.000 2.313 131 G HA2 0.075 4.007 3.960 -0.046 0.000 0.250 131 G HA3 0.075 4.007 3.960 -0.046 0.000 0.250 131 G C -0.116 174.817 174.900 0.055 0.000 1.281 131 G CA -0.060 45.119 45.100 0.132 0.000 0.917 131 G HN 0.293 nan 8.290 nan 0.000 0.501 132 N N 2.653 121.396 118.700 0.071 0.000 2.518 132 N HA 0.176 4.888 4.740 -0.046 0.000 0.266 132 N C -2.314 173.198 175.510 0.004 0.000 1.196 132 N CA -0.746 52.334 53.050 0.049 0.000 0.947 132 N CB 1.545 40.073 38.487 0.067 0.000 1.098 132 N HN 0.280 nan 8.380 nan 0.000 0.450 133 P HA 0.141 nan 4.420 nan 0.000 0.284 133 P C 0.110 177.363 177.300 -0.078 0.000 1.343 133 P CA -0.205 62.872 63.100 -0.039 0.000 0.826 133 P CB 0.646 32.315 31.700 -0.051 0.000 0.956 134 A N 5.351 128.163 122.820 -0.013 0.000 1.873 134 A HA -0.288 4.005 4.320 -0.046 0.000 0.218 134 A C 1.901 179.437 177.584 -0.080 0.000 1.193 134 A CA 2.163 54.164 52.037 -0.060 0.000 0.629 134 A CB -1.347 17.622 19.000 -0.051 0.000 0.826 134 A HN 0.406 nan 8.150 nan 0.000 0.447 135 N N -0.381 118.298 118.700 -0.035 0.000 2.069 135 N HA -0.097 4.615 4.740 -0.046 0.000 0.191 135 N C 1.677 177.179 175.510 -0.013 0.000 1.031 135 N CA 2.098 55.138 53.050 -0.016 0.000 0.852 135 N CB -0.885 37.596 38.487 -0.010 0.000 1.018 135 N HN 0.504 nan 8.380 nan 0.000 0.423 136 T N 0.878 115.399 114.554 -0.055 0.000 2.857 136 T HA 0.006 4.329 4.350 -0.046 0.000 0.266 136 T C 1.444 176.101 174.700 -0.072 0.000 1.048 136 T CA 0.698 62.767 62.100 -0.050 0.000 1.139 136 T CB -0.239 68.578 68.868 -0.085 0.000 0.874 136 T HN 0.209 nan 8.240 nan 0.000 0.455 137 N N 1.694 120.240 118.700 -0.257 0.000 2.149 137 N HA -0.043 4.670 4.740 -0.046 0.000 0.188 137 N C 2.062 177.406 175.510 -0.276 0.000 1.019 137 N CA 1.340 54.028 53.050 -0.604 0.000 0.857 137 N CB -0.563 37.130 38.487 -1.323 0.000 0.997 137 N HN 0.439 nan 8.380 nan 0.000 0.426 138 A N 0.336 123.099 122.820 -0.096 0.000 1.858 138 A HA -0.193 4.100 4.320 -0.046 0.000 0.216 138 A C 2.187 179.828 177.584 0.096 0.000 1.190 138 A CA 1.330 53.416 52.037 0.082 0.000 0.617 138 A CB -1.236 17.824 19.000 0.100 0.000 0.827 138 A HN 0.429 nan 8.150 nan 0.000 0.443 139 Y N 0.528 120.803 120.300 -0.043 0.000 2.114 139 Y HA -0.255 4.268 4.550 -0.046 0.000 0.282 139 Y C 1.998 177.852 175.900 -0.076 0.000 1.165 139 Y CA 2.093 60.156 58.100 -0.061 0.000 1.148 139 Y CB -0.303 38.132 38.460 -0.043 0.000 0.972 139 Y HN 0.275 nan 8.280 nan 0.000 0.504 140 I N 0.276 120.924 120.570 0.130 0.000 2.264 140 I HA -0.349 3.793 4.170 -0.046 0.000 0.248 140 I C 2.677 178.798 176.117 0.007 0.000 1.111 140 I CA 1.245 62.589 61.300 0.073 0.000 1.382 140 I CB -0.694 37.394 38.000 0.146 0.000 1.060 140 I HN 0.387 nan 8.210 nan 0.000 0.418 141 A N 0.392 123.255 122.820 0.071 0.000 1.855 141 A HA -0.237 4.056 4.320 -0.046 0.000 0.215 141 A C 2.415 179.822 177.584 -0.295 0.000 1.191 141 A CA 1.686 53.782 52.037 0.098 0.000 0.613 141 A CB -0.649 18.576 19.000 0.375 0.000 0.829 141 A HN 0.414 nan 8.150 nan 0.000 0.442 142 M N -0.848 118.308 119.600 -0.740 0.000 2.073 142 M HA -0.207 4.245 4.480 -0.046 0.000 0.258 142 M C 1.821 177.635 176.300 -0.811 0.000 1.070 142 M CA 1.930 56.286 55.300 -1.574 0.000 1.103 142 M CB -0.203 31.790 32.600 -1.012 0.000 1.321 142 M HN 0.141 nan 8.290 nan 0.000 0.405 143 K N 0.259 120.315 120.400 -0.573 0.000 2.218 143 K HA -0.077 4.216 4.320 -0.046 0.000 0.205 143 K C 1.654 178.112 176.600 -0.236 0.000 1.046 143 K CA 1.345 57.391 56.287 -0.401 0.000 0.933 143 K CB -0.521 31.727 32.500 -0.420 0.000 0.728 143 K HN 0.373 nan 8.250 nan 0.000 0.454 144 S N -0.297 115.285 115.700 -0.197 0.000 2.634 144 S HA 0.224 4.667 4.470 -0.046 0.000 0.221 144 S C 0.381 174.951 174.600 -0.050 0.000 0.952 144 S CA 0.095 58.247 58.200 -0.080 0.000 0.930 144 S CB 0.486 63.677 63.200 -0.015 0.000 0.780 144 S HN 0.274 nan 8.310 nan 0.000 0.498 145 A N 1.884 124.651 122.820 -0.088 0.000 3.370 145 A HA 0.556 4.849 4.320 -0.046 0.000 0.295 145 A C -2.439 175.142 177.584 -0.005 0.000 1.030 145 A CA -0.982 51.060 52.037 0.009 0.000 0.883 145 A CB 0.455 19.563 19.000 0.181 0.000 1.191 145 A HN 0.036 nan 8.150 nan 0.000 0.507 146 P HA -0.062 nan 4.420 nan 0.000 0.231 146 P C 0.125 177.432 177.300 0.012 0.000 1.158 146 P CA 1.394 64.481 63.100 -0.023 0.000 0.763 146 P CB 0.245 31.932 31.700 -0.021 0.000 0.805 147 D N -1.816 118.605 120.400 0.035 0.000 2.389 147 D HA 0.100 4.713 4.640 -0.046 0.000 0.206 147 D C 0.297 176.632 176.300 0.059 0.000 1.055 147 D CA 0.320 54.343 54.000 0.039 0.000 0.856 147 D CB 0.079 40.898 40.800 0.031 0.000 0.957 147 D HN 0.140 nan 8.370 nan 0.000 0.509 148 L N 1.778 123.064 121.223 0.106 0.000 2.317 148 L HA 0.416 4.729 4.340 -0.046 0.000 0.281 148 L C -2.213 174.769 176.870 0.187 0.000 1.024 148 L CA -2.362 52.563 54.840 0.140 0.000 0.810 148 L CB 1.159 43.325 42.059 0.179 0.000 1.240 148 L HN -0.263 nan 8.230 nan 0.000 0.427 149 P HA -0.102 nan 4.420 nan 0.000 0.255 149 P C 0.234 177.695 177.300 0.268 0.000 1.161 149 P CA 0.175 63.365 63.100 0.150 0.000 0.768 149 P CB 0.228 31.997 31.700 0.115 0.000 0.746 150 K N 4.706 125.228 120.400 0.204 0.000 2.242 150 K HA -0.234 4.058 4.320 -0.046 0.000 0.206 150 K C 1.376 178.171 176.600 0.326 0.000 1.045 150 K CA 1.668 58.076 56.287 0.201 0.000 0.930 150 K CB -0.418 32.115 32.500 0.054 0.000 0.726 150 K HN 0.401 nan 8.250 nan 0.000 0.462 151 K N 0.286 120.851 120.400 0.275 0.000 2.589 151 K HA -0.004 4.289 4.320 -0.046 0.000 0.192 151 K C 0.424 177.307 176.600 0.470 0.000 1.029 151 K CA 0.712 57.193 56.287 0.324 0.000 1.031 151 K CB 0.060 32.654 32.500 0.156 0.000 0.821 151 K HN 0.078 nan 8.250 nan 0.000 0.502 152 N N 0.178 119.156 118.700 0.463 0.000 2.205 152 N HA 0.119 4.831 4.740 -0.046 0.000 0.201 152 N C -1.142 174.519 175.510 0.252 0.000 1.128 152 N CA 0.032 53.321 53.050 0.399 0.000 0.867 152 N CB 0.302 38.865 38.487 0.127 0.000 0.996 152 N HN 0.072 nan 8.380 nan 0.000 0.503 153 F N 0.765 120.870 119.950 0.258 0.000 2.404 153 F HA 0.385 4.887 4.527 -0.042 0.000 0.354 153 F C 1.070 176.934 175.800 0.107 0.000 1.122 153 F CA -0.906 57.202 58.000 0.180 0.000 1.080 153 F CB 1.235 40.295 39.000 0.099 0.000 1.131 153 F HN -0.238 nan 8.300 nan 0.000 0.471 154 T N 0.149 114.817 114.554 0.190 0.000 2.901 154 T HA 0.939 5.261 4.350 -0.046 0.000 0.293 154 T C -0.776 173.928 174.700 0.006 0.000 1.084 154 T CA -0.908 61.200 62.100 0.013 0.000 1.008 154 T CB 1.943 70.702 68.868 -0.182 0.000 1.170 154 T HN 0.749 nan 8.240 nan 0.000 0.509 155 A N 1.887 124.679 122.820 -0.047 0.000 2.354 155 A HA 0.776 5.068 4.320 -0.046 0.000 0.321 155 A C -0.224 177.250 177.584 -0.183 0.000 1.125 155 A CA -1.123 50.856 52.037 -0.097 0.000 0.799 155 A CB 1.490 20.456 19.000 -0.058 0.000 1.293 155 A HN 1.062 nan 8.150 nan 0.000 0.452 156 M N 2.657 122.093 119.600 -0.273 0.000 2.108 156 M HA 0.254 4.707 4.480 -0.046 0.000 0.347 156 M C -0.844 175.283 176.300 -0.288 0.000 1.326 156 M CA -0.285 54.830 55.300 -0.308 0.000 1.126 156 M CB 0.128 32.519 32.600 -0.350 0.000 1.606 156 M HN 0.617 nan 8.290 nan 0.000 0.462 157 L N 3.969 125.127 121.223 -0.109 0.000 2.693 157 L HA 0.135 4.448 4.340 -0.046 0.000 0.235 157 L C 1.753 178.625 176.870 0.003 0.000 1.127 157 L CA 0.474 55.285 54.840 -0.049 0.000 0.914 157 L CB -0.507 41.521 42.059 -0.051 0.000 1.193 157 L HN 0.752 nan 8.230 nan 0.000 0.502 158 R N 0.618 121.118 120.500 -0.000 0.000 2.280 158 R HA -0.129 4.183 4.340 -0.046 0.000 0.207 158 R C 1.862 178.209 176.300 0.078 0.000 1.043 158 R CA 0.997 57.112 56.100 0.025 0.000 1.006 158 R CB -0.336 29.983 30.300 0.032 0.000 0.885 158 R HN 0.259 nan 8.270 nan 0.000 0.467 159 L N -0.147 121.108 121.223 0.053 0.000 2.127 159 L HA 0.040 4.352 4.340 -0.046 0.000 0.203 159 L C 1.225 178.160 176.870 0.109 0.000 1.080 159 L CA 1.818 56.708 54.840 0.083 0.000 0.768 159 L CB -0.427 41.681 42.059 0.081 0.000 0.924 159 L HN 0.139 nan 8.230 nan 0.000 0.444 160 D N -1.075 119.410 120.400 0.141 0.000 2.116 160 D HA -0.311 4.301 4.640 -0.046 0.000 0.193 160 D C 1.860 178.205 176.300 0.076 0.000 0.998 160 D CA 2.035 56.090 54.000 0.092 0.000 0.836 160 D CB -0.174 40.685 40.800 0.098 0.000 0.951 160 D HN 0.630 nan 8.370 nan 0.000 0.449 161 H N 1.302 120.371 119.070 -0.001 0.000 2.290 161 H HA -0.120 4.409 4.556 -0.045 0.000 0.298 161 H C 1.916 177.251 175.328 0.012 0.000 1.087 161 H CA 2.032 58.077 56.048 -0.005 0.000 1.291 161 H CB 0.101 29.851 29.762 -0.019 0.000 1.369 161 H HN -0.068 nan 8.280 nan 0.000 0.492 162 N N 0.330 119.136 118.700 0.177 0.000 2.104 162 N HA -0.123 4.590 4.740 -0.046 0.000 0.190 162 N C 1.960 177.485 175.510 0.025 0.000 1.024 162 N CA 1.214 54.322 53.050 0.097 0.000 0.853 162 N CB -0.260 38.294 38.487 0.112 0.000 1.008 162 N HN 0.418 nan 8.380 nan 0.000 0.424 163 R N 0.182 120.693 120.500 0.019 0.000 2.120 163 R HA 0.027 4.340 4.340 -0.046 0.000 0.234 163 R C 1.947 178.221 176.300 -0.043 0.000 1.123 163 R CA 1.231 57.324 56.100 -0.012 0.000 0.975 163 R CB -0.144 30.141 30.300 -0.026 0.000 0.866 163 R HN 0.192 nan 8.270 nan 0.000 0.446 164 A N 0.548 123.330 122.820 -0.063 0.000 1.975 164 A HA 0.002 4.295 4.320 -0.046 0.000 0.215 164 A C 2.023 179.628 177.584 0.036 0.000 1.170 164 A CA 0.574 52.582 52.037 -0.048 0.000 0.656 164 A CB -0.182 18.787 19.000 -0.053 0.000 0.821 164 A HN 0.149 nan 8.150 nan 0.000 0.449 165 L N 0.444 121.639 121.223 -0.046 0.000 2.131 165 L HA -0.172 4.140 4.340 -0.046 0.000 0.210 165 L C 2.993 179.869 176.870 0.009 0.000 1.092 165 L CA 1.535 56.352 54.840 -0.039 0.000 0.759 165 L CB -0.361 41.661 42.059 -0.062 0.000 0.903 165 L HN 0.606 nan 8.230 nan 0.000 0.435 166 S N -1.035 114.677 115.700 0.020 0.000 2.371 166 S HA -0.181 4.262 4.470 -0.046 0.000 0.224 166 S C 1.993 176.634 174.600 0.068 0.000 1.029 166 S CA 0.520 58.740 58.200 0.033 0.000 0.978 166 S CB -0.208 63.007 63.200 0.025 0.000 0.833 166 S HN 0.338 nan 8.310 nan 0.000 0.466 167 Q N 1.502 121.366 119.800 0.106 0.000 2.096 167 Q HA 0.019 4.332 4.340 -0.046 0.000 0.204 167 Q C 2.364 178.528 176.000 0.273 0.000 0.982 167 Q CA 1.515 57.453 55.803 0.225 0.000 0.850 167 Q CB -0.834 28.059 28.738 0.258 0.000 0.901 167 Q HN 0.624 nan 8.270 nan 0.000 0.422 168 L N -0.260 121.074 121.223 0.186 0.000 2.072 168 L HA -0.068 4.244 4.340 -0.046 0.000 0.205 168 L C 2.445 179.293 176.870 -0.037 0.000 1.079 168 L CA 0.902 55.753 54.840 0.019 0.000 0.752 168 L CB -0.680 41.310 42.059 -0.115 0.000 0.906 168 L HN 0.091 nan 8.230 nan 0.000 0.436 169 A N 0.315 123.129 122.820 -0.010 0.000 1.902 169 A HA -0.171 4.122 4.320 -0.046 0.000 0.217 169 A C 2.534 180.098 177.584 -0.033 0.000 1.181 169 A CA 1.851 53.872 52.037 -0.026 0.000 0.623 169 A CB -0.656 18.339 19.000 -0.010 0.000 0.818 169 A HN 0.394 nan 8.150 nan 0.000 0.443 170 A N -0.113 122.703 122.820 -0.006 0.000 1.841 170 A HA -0.110 4.183 4.320 -0.046 0.000 0.214 170 A C 2.082 179.628 177.584 -0.064 0.000 1.195 170 A CA 2.274 54.305 52.037 -0.010 0.000 0.611 170 A CB -0.526 18.496 19.000 0.036 0.000 0.835 170 A HN 0.456 nan 8.150 nan 0.000 0.443 171 K N 0.835 121.177 120.400 -0.097 0.000 2.020 171 K HA -0.165 4.128 4.320 -0.046 0.000 0.212 171 K C 2.155 178.587 176.600 -0.280 0.000 1.050 171 K CA 2.361 58.473 56.287 -0.292 0.000 0.929 171 K CB -0.473 31.647 32.500 -0.634 0.000 0.714 171 K HN 0.549 nan 8.250 nan 0.000 0.443 172 S N -1.129 114.437 115.700 -0.223 0.000 2.561 172 S HA 0.070 4.513 4.470 -0.046 0.000 0.225 172 S C 1.498 176.029 174.600 -0.116 0.000 0.977 172 S CA 0.752 58.848 58.200 -0.173 0.000 0.926 172 S CB -0.478 62.638 63.200 -0.140 0.000 0.769 172 S HN 0.631 nan 8.310 nan 0.000 0.533 173 G N 0.275 109.016 108.800 -0.098 0.000 2.186 173 G HA2 -0.246 3.686 3.960 -0.046 0.000 0.266 173 G HA3 -0.246 3.686 3.960 -0.046 0.000 0.266 173 G C 0.226 175.095 174.900 -0.052 0.000 0.982 173 G CA 0.784 45.844 45.100 -0.067 0.000 0.670 173 G HN 1.171 nan 8.290 nan 0.000 0.533 174 K N 0.189 120.556 120.400 -0.055 0.000 2.098 174 K HA 0.765 5.058 4.320 -0.046 0.000 0.261 174 K C -2.147 174.434 176.600 -0.032 0.000 0.987 174 K CA -1.352 54.910 56.287 -0.042 0.000 0.916 174 K CB 0.150 32.623 32.500 -0.045 0.000 1.039 174 K HN 0.124 nan 8.250 nan 0.000 0.455 175 P HA -0.004 nan 4.420 nan 0.000 0.262 175 P C 1.036 178.329 177.300 -0.012 0.000 1.199 175 P CA -0.327 62.764 63.100 -0.015 0.000 0.763 175 P CB 0.986 32.680 31.700 -0.011 0.000 0.790 176 V N 4.461 124.371 119.914 -0.007 0.000 2.439 176 V HA -0.320 3.773 4.120 -0.046 0.000 0.253 176 V C 1.874 177.968 176.094 0.001 0.000 1.074 176 V CA 2.783 65.080 62.300 -0.004 0.000 1.076 176 V CB -0.989 30.837 31.823 0.005 0.000 0.664 176 V HN 0.642 nan 8.190 nan 0.000 0.461 177 A N -0.386 122.436 122.820 0.004 0.000 2.167 177 A HA 0.007 4.300 4.320 -0.046 0.000 0.214 177 A C 2.032 179.618 177.584 0.005 0.000 1.151 177 A CA 1.246 53.289 52.037 0.010 0.000 0.735 177 A CB -0.410 18.597 19.000 0.011 0.000 0.802 177 A HN 0.902 nan 8.150 nan 0.000 0.467 178 S N -0.649 115.048 115.700 -0.005 0.000 2.561 178 S HA 0.478 4.921 4.470 -0.046 0.000 0.245 178 S C -0.050 174.538 174.600 -0.020 0.000 1.001 178 S CA -0.456 57.737 58.200 -0.011 0.000 1.002 178 S CB -0.555 62.637 63.200 -0.013 0.000 0.805 178 S HN 0.294 nan 8.310 nan 0.000 0.458 179 I N 2.395 122.953 120.570 -0.020 0.000 2.330 179 I HA 0.420 4.562 4.170 -0.046 0.000 0.289 179 I C -0.460 175.633 176.117 -0.040 0.000 1.001 179 I CA -0.565 60.715 61.300 -0.033 0.000 1.193 179 I CB 1.362 39.341 38.000 -0.036 0.000 1.345 179 I HN 0.207 nan 8.210 nan 0.000 0.461 180 E N 5.531 125.686 120.200 -0.074 0.000 2.222 180 E HA 0.468 4.790 4.350 -0.046 0.000 0.267 180 E C -0.702 175.743 176.600 -0.257 0.000 0.963 180 E CA -0.934 55.386 56.400 -0.134 0.000 0.837 180 E CB 0.881 30.494 29.700 -0.145 0.000 1.183 180 E HN 0.280 nan 8.360 nan 0.000 0.403 181 K N 0.360 120.482 120.400 -0.462 0.000 3.161 181 K HA -0.156 4.137 4.320 -0.046 0.000 0.270 181 K C -0.788 175.576 176.600 -0.394 0.000 1.115 181 K CA -0.003 55.664 56.287 -1.035 0.000 0.789 181 K CB -0.980 30.767 32.500 -1.255 0.000 1.256 181 K HN 0.349 nan 8.250 nan 0.000 0.492 182 L N 0.514 121.724 121.223 -0.020 0.000 2.360 182 L HA 0.785 5.098 4.340 -0.046 0.000 0.271 182 L C -0.399 176.638 176.870 0.278 0.000 1.057 182 L CA 0.056 54.962 54.840 0.109 0.000 0.803 182 L CB 1.543 43.577 42.059 -0.041 0.000 1.207 182 L HN 0.226 nan 8.230 nan 0.000 0.445 183 A N 4.241 127.184 122.820 0.205 0.000 2.449 183 A HA 0.737 5.029 4.320 -0.046 0.000 0.302 183 A C -1.493 175.982 177.584 -0.181 0.000 1.048 183 A CA -0.476 51.577 52.037 0.025 0.000 0.708 183 A CB 1.743 20.737 19.000 -0.011 0.000 1.274 183 A HN 0.471 nan 8.150 nan 0.000 0.410 184 V N 1.146 120.877 119.914 -0.305 0.000 2.531 184 V HA 0.494 4.587 4.120 -0.046 0.000 0.301 184 V C -1.218 174.648 176.094 -0.379 0.000 1.034 184 V CA -0.418 61.735 62.300 -0.245 0.000 0.865 184 V CB 1.387 33.184 31.823 -0.044 0.000 0.995 184 V HN 0.900 nan 8.190 nan 0.000 0.424 185 W N 3.094 124.398 121.300 0.007 0.000 2.520 185 W HA 0.761 5.394 4.660 -0.044 0.000 0.323 185 W C 0.824 177.193 176.519 -0.251 0.000 1.062 185 W CA 0.807 58.142 57.345 -0.017 0.000 1.215 185 W CB 1.674 31.270 29.460 0.227 0.000 1.340 185 W HN 1.112 nan 8.180 nan 0.000 0.516 186 G N 1.981 110.443 108.800 -0.562 0.000 2.464 186 G HA2 -0.251 3.682 3.960 -0.046 0.000 0.216 186 G HA3 -0.251 3.682 3.960 -0.046 0.000 0.216 186 G C -0.781 173.845 174.900 -0.456 0.000 1.186 186 G CA -0.771 43.781 45.100 -0.913 0.000 1.010 186 G HN 0.550 nan 8.290 nan 0.000 0.585 187 N N 0.269 118.825 118.700 -0.239 0.000 2.524 187 N HA 0.460 5.172 4.740 -0.046 0.000 0.283 187 N C -0.062 175.427 175.510 -0.034 0.000 1.142 187 N CA -0.257 52.727 53.050 -0.110 0.000 0.984 187 N CB 0.823 39.266 38.487 -0.074 0.000 1.155 187 N HN 0.765 nan 8.380 nan 0.000 0.467 188 H N 1.378 120.394 119.070 -0.090 0.000 3.291 188 H HA 0.393 4.923 4.556 -0.044 0.000 0.256 188 H C -0.805 174.490 175.328 -0.056 0.000 1.315 188 H CA 0.692 56.700 56.048 -0.067 0.000 1.521 188 H CB -0.502 29.224 29.762 -0.059 0.000 1.621 188 H HN 0.329 nan 8.280 nan 0.000 0.498 189 S N 3.386 118.933 115.700 -0.255 0.000 2.643 189 S HA 0.187 4.630 4.470 -0.046 0.000 0.266 189 S C -2.092 172.413 174.600 -0.159 0.000 1.130 189 S CA -0.948 57.124 58.200 -0.213 0.000 0.817 189 S CB 0.852 63.982 63.200 -0.116 0.000 1.107 189 S HN 0.367 nan 8.310 nan 0.000 0.471 190 P HA -0.044 nan 4.420 nan 0.000 0.218 190 P C 0.998 178.263 177.300 -0.058 0.000 1.146 190 P CA 1.412 64.459 63.100 -0.088 0.000 0.813 190 P CB -0.074 31.584 31.700 -0.071 0.000 0.778 191 T N -0.713 113.809 114.554 -0.053 0.000 3.072 191 T HA 0.016 4.338 4.350 -0.046 0.000 0.266 191 T C 0.810 175.513 174.700 0.005 0.000 1.127 191 T CA 0.352 62.436 62.100 -0.026 0.000 1.107 191 T CB -0.738 68.110 68.868 -0.033 0.000 0.910 191 T HN 0.120 nan 8.240 nan 0.000 0.513 192 M N 0.518 120.115 119.600 -0.005 0.000 2.250 192 M HA 0.264 4.717 4.480 -0.046 0.000 0.325 192 M C -0.412 175.984 176.300 0.159 0.000 1.084 192 M CA -0.944 54.379 55.300 0.039 0.000 1.161 192 M CB -0.366 32.234 32.600 0.001 0.000 1.481 192 M HN 0.007 nan 8.290 nan 0.000 0.449 193 Y N 3.618 123.981 120.300 0.105 0.000 2.434 193 Y HA 0.611 5.134 4.550 -0.045 0.000 0.341 193 Y C -2.691 173.373 175.900 0.273 0.000 0.965 193 Y CA -3.318 54.899 58.100 0.194 0.000 1.205 193 Y CB 0.733 39.339 38.460 0.243 0.000 1.121 193 Y HN 0.592 nan 8.280 nan 0.000 0.507 194 P HA 0.126 nan 4.420 nan 0.000 0.281 194 P C -0.974 176.260 177.300 -0.112 0.000 1.286 194 P CA 0.101 63.184 63.100 -0.028 0.000 0.772 194 P CB 0.949 32.648 31.700 -0.001 0.000 0.862 195 D N 3.589 123.915 120.400 -0.124 0.000 2.461 195 D HA 0.200 4.813 4.640 -0.046 0.000 0.240 195 D C -0.168 176.275 176.300 0.238 0.000 1.094 195 D CA -0.658 53.287 54.000 -0.092 0.000 0.868 195 D CB 0.259 41.114 40.800 0.091 0.000 1.062 195 D HN 0.212 nan 8.370 nan 0.000 0.530 196 F N 2.019 121.977 119.950 0.014 0.000 2.639 196 F HA 0.421 4.921 4.527 -0.046 0.000 0.302 196 F C 1.498 177.265 175.800 -0.056 0.000 1.097 196 F CA -0.615 57.385 58.000 -0.001 0.000 1.294 196 F CB -0.148 38.805 39.000 -0.078 0.000 1.027 196 F HN 0.100 nan 8.300 nan 0.000 0.550 197 R N 0.087 120.310 120.500 -0.461 0.000 2.185 197 R HA -0.183 4.129 4.340 -0.046 0.000 0.247 197 R C 0.790 176.717 176.300 -0.622 0.000 1.159 197 R CA 2.282 57.990 56.100 -0.654 0.000 0.988 197 R CB -0.614 29.252 30.300 -0.725 0.000 0.871 197 R HN 0.415 nan 8.270 nan 0.000 0.458 198 F N -0.190 119.784 119.950 0.040 0.000 2.746 198 F HA 0.314 4.814 4.527 -0.046 0.000 0.297 198 F C 1.160 176.901 175.800 -0.099 0.000 1.113 198 F CA -0.495 57.502 58.000 -0.005 0.000 1.367 198 F CB 0.013 39.037 39.000 0.040 0.000 1.111 198 F HN -0.115 nan 8.300 nan 0.000 0.590 199 A N 0.996 123.875 122.820 0.098 0.000 2.540 199 A HA 0.342 4.635 4.320 -0.046 0.000 0.239 199 A C 0.631 178.219 177.584 0.005 0.000 1.061 199 A CA 0.557 52.612 52.037 0.031 0.000 0.758 199 A CB -0.072 18.996 19.000 0.113 0.000 0.991 199 A HN 0.248 nan 8.150 nan 0.000 0.502 200 T N 0.001 114.523 114.554 -0.053 0.000 2.876 200 T HA 0.709 5.031 4.350 -0.046 0.000 0.277 200 T C -0.315 174.363 174.700 -0.036 0.000 0.997 200 T CA 0.049 62.126 62.100 -0.039 0.000 0.966 200 T CB 1.256 70.091 68.868 -0.056 0.000 1.312 200 T HN 2.055 nan 8.240 nan 0.000 0.598 201 A N 2.161 124.962 122.820 -0.032 0.000 2.664 201 A HA 0.514 4.807 4.320 -0.046 0.000 0.300 201 A C -0.095 177.473 177.584 -0.027 0.000 1.210 201 A CA 0.278 52.296 52.037 -0.031 0.000 0.863 201 A CB -0.523 18.457 19.000 -0.033 0.000 1.464 201 A HN 1.269 nan 8.150 nan 0.000 0.438 202 E N 0.988 121.174 120.200 -0.025 0.000 2.230 202 E HA -0.181 4.142 4.350 -0.046 0.000 0.206 202 E C 0.868 177.457 176.600 -0.017 0.000 1.309 202 E CA 1.597 57.986 56.400 -0.019 0.000 0.697 202 E CB -1.367 28.322 29.700 -0.018 0.000 1.146 202 E HN 2.613 nan 8.360 nan 0.000 0.363 203 G N 1.200 109.990 108.800 -0.017 0.000 3.349 203 G HA2 -0.276 3.657 3.960 -0.046 0.000 0.202 203 G HA3 -0.276 3.657 3.960 -0.046 0.000 0.202 203 G C -0.177 174.715 174.900 -0.013 0.000 1.588 203 G CA 0.080 45.172 45.100 -0.013 0.000 1.198 203 G HN 0.502 nan 8.290 nan 0.000 0.588 204 E N 1.182 121.373 120.200 -0.015 0.000 2.214 204 E HA 0.553 4.876 4.350 -0.046 0.000 0.274 204 E C 0.039 176.634 176.600 -0.009 0.000 0.977 204 E CA -0.053 56.339 56.400 -0.012 0.000 0.827 204 E CB 1.967 31.657 29.700 -0.016 0.000 1.130 204 E HN 0.458 nan 8.360 nan 0.000 0.394 205 S N 1.873 117.571 115.700 -0.004 0.000 2.552 205 S HA -0.018 4.425 4.470 -0.046 0.000 0.289 205 S C 1.017 175.627 174.600 0.016 0.000 1.304 205 S CA -0.359 57.843 58.200 0.003 0.000 1.063 205 S CB 0.243 63.441 63.200 -0.003 0.000 0.848 205 S HN 0.578 nan 8.310 nan 0.000 0.499 206 L N 4.387 125.641 121.223 0.053 0.000 2.179 206 L HA -0.035 4.277 4.340 -0.046 0.000 0.208 206 L C 2.240 179.204 176.870 0.156 0.000 1.096 206 L CA 0.714 55.622 54.840 0.113 0.000 0.779 206 L CB -0.403 41.782 42.059 0.210 0.000 0.922 206 L HN 0.742 nan 8.230 nan 0.000 0.443 207 L N 0.281 121.554 121.223 0.084 0.000 1.976 207 L HA -0.277 4.036 4.340 -0.046 0.000 0.209 207 L C 3.138 180.016 176.870 0.013 0.000 1.071 207 L CA 1.910 56.763 54.840 0.021 0.000 0.746 207 L CB -1.017 40.985 42.059 -0.096 0.000 0.890 207 L HN 0.230 nan 8.230 nan 0.000 0.432 208 K N 0.545 120.942 120.400 -0.006 0.000 1.974 208 K HA -0.306 3.987 4.320 -0.046 0.000 0.232 208 K C 1.949 178.540 176.600 -0.015 0.000 1.027 208 K CA 2.392 58.672 56.287 -0.012 0.000 1.049 208 K CB -1.615 30.878 32.500 -0.013 0.000 0.732 208 K HN 0.289 nan 8.250 nan 0.000 0.452 209 L N -0.020 121.191 121.223 -0.019 0.000 2.085 209 L HA -0.229 4.083 4.340 -0.046 0.000 0.218 209 L C 2.677 179.508 176.870 -0.065 0.000 1.080 209 L CA 2.314 57.129 54.840 -0.042 0.000 0.776 209 L CB -0.116 41.915 42.059 -0.047 0.000 0.891 209 L HN 0.587 nan 8.230 nan 0.000 0.437 210 I N -2.870 117.669 120.570 -0.051 0.000 2.810 210 I HA -0.122 4.021 4.170 -0.046 0.000 0.262 210 I C 1.718 177.813 176.117 -0.037 0.000 1.131 210 I CA 0.587 61.827 61.300 -0.099 0.000 1.453 210 I CB -0.133 37.796 38.000 -0.118 0.000 1.161 210 I HN 0.417 nan 8.210 nan 0.000 0.444 211 N N 0.685 119.397 118.700 0.019 0.000 3.013 211 N HA -0.487 4.226 4.740 -0.046 0.000 0.183 211 N C 1.202 176.751 175.510 0.064 0.000 0.363 211 N CA 2.033 55.095 53.050 0.020 0.000 1.873 211 N CB -1.010 37.473 38.487 -0.008 0.000 1.363 211 N HN 0.422 nan 8.380 nan 0.000 0.392 212 D N 0.892 121.320 120.400 0.046 0.000 5.760 212 D HA -0.338 4.275 4.640 -0.046 0.000 0.282 212 D C 0.530 176.906 176.300 0.128 0.000 1.922 212 D CA 2.910 56.966 54.000 0.093 0.000 0.781 212 D CB -1.039 39.832 40.800 0.118 0.000 0.388 212 D HN 0.685 nan 8.370 nan 0.000 1.157 213 D N -2.127 118.381 120.400 0.181 0.000 2.853 213 D HA -0.211 4.402 4.640 -0.046 0.000 0.198 213 D C 1.471 177.798 176.300 0.046 0.000 1.076 213 D CA 1.435 55.485 54.000 0.083 0.000 1.019 213 D CB -1.123 39.667 40.800 -0.016 0.000 1.115 213 D HN 0.412 nan 8.370 nan 0.000 0.409 214 V N -1.235 118.744 119.914 0.107 0.000 2.922 214 V HA -0.013 4.080 4.120 -0.046 0.000 0.242 214 V C 1.939 178.125 176.094 0.153 0.000 1.094 214 V CA 1.134 63.485 62.300 0.084 0.000 1.106 214 V CB -0.445 31.426 31.823 0.079 0.000 0.799 214 V HN 0.391 nan 8.190 nan 0.000 0.474 215 W N 2.489 123.814 121.300 0.042 0.000 2.325 215 W HA -0.266 4.367 4.660 -0.046 0.000 0.299 215 W C 2.130 178.730 176.519 0.134 0.000 1.215 215 W CA 2.224 59.610 57.345 0.069 0.000 1.244 215 W CB -0.357 29.131 29.460 0.045 0.000 1.140 215 W HN 0.364 nan 8.180 nan 0.000 0.523 216 N N 0.440 119.189 118.700 0.080 0.000 2.025 216 N HA -0.233 4.479 4.740 -0.046 0.000 0.194 216 N C 1.895 177.432 175.510 0.046 0.000 1.044 216 N CA 2.761 55.803 53.050 -0.013 0.000 0.851 216 N CB -0.466 38.127 38.487 0.177 0.000 1.036 216 N HN 0.237 nan 8.380 nan 0.000 0.422 217 R N -0.814 119.702 120.500 0.027 0.000 2.189 217 R HA 0.017 4.330 4.340 -0.046 0.000 0.218 217 R C 0.731 177.059 176.300 0.046 0.000 1.074 217 R CA 1.112 57.251 56.100 0.064 0.000 0.991 217 R CB 0.004 30.278 30.300 -0.044 0.000 0.883 217 R HN 0.335 nan 8.270 nan 0.000 0.457 218 D N -0.997 119.400 120.400 -0.005 0.000 2.431 218 D HA 0.046 4.659 4.640 -0.046 0.000 0.235 218 D C 1.303 177.573 176.300 -0.049 0.000 0.980 218 D CA 1.056 55.053 54.000 -0.007 0.000 0.912 218 D CB 0.481 41.294 40.800 0.022 0.000 1.056 218 D HN 0.012 nan 8.370 nan 0.000 0.494 219 T N -0.218 114.245 114.554 -0.151 0.000 3.391 219 T HA 0.067 4.390 4.350 -0.046 0.000 0.233 219 T C 1.538 176.054 174.700 -0.308 0.000 0.960 219 T CA -0.234 61.748 62.100 -0.197 0.000 1.342 219 T CB -0.518 68.240 68.868 -0.182 0.000 1.124 219 T HN -0.020 nan 8.240 nan 0.000 0.396 220 F N 2.298 121.729 119.950 -0.865 0.000 2.037 220 F HA -0.244 4.256 4.527 -0.045 0.000 0.296 220 F C 2.073 177.675 175.800 -0.330 0.000 1.132 220 F CA 1.605 59.136 58.000 -0.782 0.000 1.211 220 F CB -0.710 37.448 39.000 -1.403 0.000 0.951 220 F HN 0.083 nan 8.300 nan 0.000 0.503 221 I N 0.872 121.332 120.570 -0.183 0.000 2.118 221 I HA -0.294 3.849 4.170 -0.046 0.000 0.241 221 I C -0.600 175.390 176.117 -0.212 0.000 1.070 221 I CA 2.012 63.210 61.300 -0.170 0.000 1.327 221 I CB -1.753 36.331 38.000 0.140 0.000 1.034 221 I HN 0.231 nan 8.210 nan 0.000 0.405 222 P HA -0.067 nan 4.420 nan 0.000 0.225 222 P C 1.517 178.737 177.300 -0.134 0.000 1.156 222 P CA 1.351 64.388 63.100 -0.104 0.000 0.787 222 P CB -0.149 31.516 31.700 -0.058 0.000 0.802 223 T N 0.117 114.561 114.554 -0.182 0.000 2.737 223 T HA -0.059 4.263 4.350 -0.046 0.000 0.265 223 T C 1.967 176.556 174.700 -0.185 0.000 1.038 223 T CA 1.122 63.130 62.100 -0.155 0.000 1.144 223 T CB -0.863 67.918 68.868 -0.146 0.000 0.866 223 T HN -0.128 nan 8.240 nan 0.000 0.434 224 V N 1.321 121.052 119.914 -0.305 0.000 2.392 224 V HA -0.120 3.973 4.120 -0.046 0.000 0.249 224 V C 2.762 178.748 176.094 -0.181 0.000 1.059 224 V CA 2.055 64.184 62.300 -0.285 0.000 1.051 224 V CB -1.141 30.414 31.823 -0.448 0.000 0.658 224 V HN 0.611 nan 8.190 nan 0.000 0.455 225 G N -0.251 108.451 108.800 -0.163 0.000 2.430 225 G HA2 -0.153 3.780 3.960 -0.046 0.000 0.216 225 G HA3 -0.153 3.780 3.960 -0.046 0.000 0.216 225 G C 1.340 176.180 174.900 -0.100 0.000 1.146 225 G CA 0.171 45.200 45.100 -0.119 0.000 0.793 225 G HN 0.529 nan 8.290 nan 0.000 0.537 226 K N 0.134 120.480 120.400 -0.090 0.000 2.469 226 K HA 0.240 4.532 4.320 -0.046 0.000 0.201 226 K C 1.927 178.492 176.600 -0.059 0.000 1.028 226 K CA -0.362 55.884 56.287 -0.067 0.000 1.170 226 K CB 0.514 32.982 32.500 -0.053 0.000 0.874 226 K HN 0.010 nan 8.250 nan 0.000 0.507 227 R N 1.243 121.703 120.500 -0.067 0.000 2.092 227 R HA -0.041 4.272 4.340 -0.046 0.000 0.231 227 R C 2.051 178.333 176.300 -0.031 0.000 1.119 227 R CA 1.642 57.713 56.100 -0.049 0.000 0.970 227 R CB -0.849 29.419 30.300 -0.053 0.000 0.864 227 R HN 0.326 nan 8.270 nan 0.000 0.440 228 G N -0.433 108.345 108.800 -0.036 0.000 2.440 228 G HA2 -0.256 3.677 3.960 -0.046 0.000 0.218 228 G HA3 -0.256 3.677 3.960 -0.046 0.000 0.218 228 G C 1.493 176.384 174.900 -0.016 0.000 1.154 228 G CA 0.834 45.921 45.100 -0.021 0.000 0.767 228 G HN 0.473 nan 8.290 nan 0.000 0.552 229 A N 0.839 123.645 122.820 -0.024 0.000 1.968 229 A HA 0.443 4.736 4.320 -0.046 0.000 0.217 229 A C 2.746 180.323 177.584 -0.012 0.000 1.169 229 A CA 1.817 53.844 52.037 -0.017 0.000 0.638 229 A CB -0.536 18.451 19.000 -0.022 0.000 0.812 229 A HN 0.697 nan 8.150 nan 0.000 0.446 230 A N 0.147 122.959 122.820 -0.014 0.000 1.930 230 A HA -0.051 4.241 4.320 -0.046 0.000 0.217 230 A C 2.056 179.639 177.584 -0.003 0.000 1.175 230 A CA 1.445 53.476 52.037 -0.009 0.000 0.627 230 A CB -0.551 18.442 19.000 -0.012 0.000 0.815 230 A HN 0.486 nan 8.150 nan 0.000 0.443 231 I N -0.710 119.859 120.570 -0.001 0.000 2.315 231 I HA -0.224 3.919 4.170 -0.046 0.000 0.248 231 I C 2.184 178.306 176.117 0.008 0.000 1.117 231 I CA 1.123 62.426 61.300 0.006 0.000 1.404 231 I CB -0.268 37.738 38.000 0.010 0.000 1.071 231 I HN 0.259 nan 8.210 nan 0.000 0.419 232 I N 0.532 121.106 120.570 0.006 0.000 2.286 232 I HA -0.279 3.864 4.170 -0.046 0.000 0.248 232 I C 2.644 178.764 176.117 0.005 0.000 1.115 232 I CA 1.374 62.678 61.300 0.007 0.000 1.392 232 I CB -0.313 37.690 38.000 0.005 0.000 1.065 232 I HN 0.253 nan 8.210 nan 0.000 0.418 233 E N 1.054 121.255 120.200 0.003 0.000 2.106 233 E HA -0.219 4.104 4.350 -0.046 0.000 0.192 233 E C 2.235 178.838 176.600 0.005 0.000 0.984 233 E CA 1.253 57.655 56.400 0.003 0.000 0.806 233 E CB 0.057 29.758 29.700 0.001 0.000 0.750 233 E HN 0.505 nan 8.360 nan 0.000 0.458 234 A N 1.609 124.433 122.820 0.006 0.000 1.898 234 A HA -0.125 4.167 4.320 -0.046 0.000 0.214 234 A C 2.071 179.660 177.584 0.009 0.000 1.183 234 A CA 1.404 53.446 52.037 0.007 0.000 0.622 234 A CB -0.205 18.800 19.000 0.008 0.000 0.824 234 A HN 0.309 nan 8.150 nan 0.000 0.444 235 R N -2.337 118.169 120.500 0.010 0.000 2.404 235 R HA 0.400 4.713 4.340 -0.046 0.000 0.237 235 R C 1.105 177.412 176.300 0.012 0.000 0.907 235 R CA 0.597 56.704 56.100 0.012 0.000 1.063 235 R CB -0.095 30.214 30.300 0.015 0.000 1.134 235 R HN 0.724 nan 8.270 nan 0.000 0.529 236 G N 1.321 110.127 108.800 0.010 0.000 2.148 236 G HA2 -0.262 3.670 3.960 -0.046 0.000 0.254 236 G HA3 -0.262 3.670 3.960 -0.046 0.000 0.254 236 G C -0.237 174.670 174.900 0.012 0.000 0.981 236 G CA 0.539 45.645 45.100 0.010 0.000 0.670 236 G HN 0.204 nan 8.290 nan 0.000 0.528 237 L N 0.144 121.376 121.223 0.015 0.000 2.424 237 L HA 0.710 5.022 4.340 -0.046 0.000 0.258 237 L C 0.766 177.650 176.870 0.023 0.000 0.995 237 L CA -0.412 54.440 54.840 0.020 0.000 0.821 237 L CB 2.066 44.139 42.059 0.024 0.000 1.383 237 L HN 0.367 nan 8.230 nan 0.000 0.410 238 S N -0.398 115.319 115.700 0.028 0.000 2.624 238 S HA 0.304 4.747 4.470 -0.046 0.000 0.263 238 S C 0.350 174.973 174.600 0.039 0.000 1.287 238 S CA -0.155 58.063 58.200 0.031 0.000 0.990 238 S CB 1.138 64.359 63.200 0.035 0.000 0.950 238 S HN 0.666 nan 8.310 nan 0.000 0.561 239 S N 0.553 116.277 115.700 0.040 0.000 3.869 239 S HA 0.514 4.957 4.470 -0.046 0.000 0.241 239 S C 0.948 175.580 174.600 0.053 0.000 1.363 239 S CA -0.406 57.820 58.200 0.043 0.000 0.894 239 S CB -0.137 63.086 63.200 0.038 0.000 1.519 239 S HN 1.012 nan 8.310 nan 0.000 0.470 240 A N 3.277 126.133 122.820 0.059 0.000 1.897 240 A HA 0.291 4.584 4.320 -0.046 0.000 0.215 240 A C 2.341 179.964 177.584 0.066 0.000 1.181 240 A CA 1.164 53.243 52.037 0.070 0.000 0.620 240 A CB -1.164 17.890 19.000 0.090 0.000 0.821 240 A HN 1.055 nan 8.150 nan 0.000 0.443 241 A N 0.358 123.213 122.820 0.059 0.000 1.898 241 A HA -0.045 4.248 4.320 -0.046 0.000 0.216 241 A C 2.464 180.073 177.584 0.043 0.000 1.181 241 A CA 2.111 54.178 52.037 0.050 0.000 0.620 241 A CB -0.879 18.145 19.000 0.040 0.000 0.819 241 A HN 0.805 nan 8.150 nan 0.000 0.442 242 S N 0.362 116.087 115.700 0.042 0.000 2.402 242 S HA 0.079 4.521 4.470 -0.046 0.000 0.229 242 S C 2.060 176.686 174.600 0.043 0.000 1.021 242 S CA 1.072 59.296 58.200 0.041 0.000 0.974 242 S CB -0.573 62.650 63.200 0.039 0.000 0.800 242 S HN 0.802 nan 8.310 nan 0.000 0.484 243 A N 1.856 124.703 122.820 0.046 0.000 1.969 243 A HA 0.391 4.683 4.320 -0.046 0.000 0.218 243 A C 2.422 180.023 177.584 0.029 0.000 1.169 243 A CA 1.423 53.484 52.037 0.040 0.000 0.635 243 A CB -1.164 17.866 19.000 0.050 0.000 0.810 243 A HN 0.712 nan 8.150 nan 0.000 0.445 244 A N 0.325 123.168 122.820 0.039 0.000 1.929 244 A HA -0.136 4.157 4.320 -0.046 0.000 0.216 244 A C 1.902 179.505 177.584 0.032 0.000 1.176 244 A CA 1.726 53.785 52.037 0.036 0.000 0.628 244 A CB -0.724 18.305 19.000 0.049 0.000 0.816 244 A HN 0.656 nan 8.150 nan 0.000 0.444 245 N N 0.278 118.999 118.700 0.035 0.000 2.149 245 N HA -0.117 4.595 4.740 -0.046 0.000 0.188 245 N C 1.680 177.215 175.510 0.041 0.000 1.019 245 N CA 1.918 54.990 53.050 0.036 0.000 0.857 245 N CB -0.265 38.244 38.487 0.037 0.000 0.997 245 N HN 0.350 nan 8.380 nan 0.000 0.426 246 A N 0.244 123.087 122.820 0.039 0.000 1.897 246 A HA 0.167 4.459 4.320 -0.046 0.000 0.215 246 A C 2.370 179.981 177.584 0.046 0.000 1.181 246 A CA 1.485 53.548 52.037 0.044 0.000 0.620 246 A CB -1.242 17.779 19.000 0.034 0.000 0.821 246 A HN 0.450 nan 8.150 nan 0.000 0.443 247 A N 0.029 122.856 122.820 0.012 0.000 1.917 247 A HA -0.160 4.133 4.320 -0.046 0.000 0.219 247 A C 2.122 179.736 177.584 0.051 0.000 1.182 247 A CA 1.711 53.747 52.037 -0.002 0.000 0.633 247 A CB -0.630 18.356 19.000 -0.024 0.000 0.819 247 A HN 0.504 nan 8.150 nan 0.000 0.448 248 I N -0.387 120.211 120.570 0.047 0.000 2.142 248 I HA -0.236 3.907 4.170 -0.046 0.000 0.240 248 I C 2.072 178.236 176.117 0.079 0.000 1.078 248 I CA 1.552 62.884 61.300 0.053 0.000 1.343 248 I CB -0.405 37.614 38.000 0.032 0.000 1.046 248 I HN 0.250 nan 8.210 nan 0.000 0.405 249 D N -0.133 120.311 120.400 0.075 0.000 2.106 249 D HA -0.273 4.340 4.640 -0.046 0.000 0.191 249 D C 2.059 178.419 176.300 0.101 0.000 0.997 249 D CA 1.465 55.508 54.000 0.073 0.000 0.834 249 D CB -0.561 40.273 40.800 0.058 0.000 0.956 249 D HN 0.382 nan 8.370 nan 0.000 0.448 250 H N 0.717 119.788 119.070 0.002 0.000 2.319 250 H HA -0.089 4.440 4.556 -0.045 0.000 0.299 250 H C 2.034 177.431 175.328 0.114 0.000 1.092 250 H CA 1.321 57.369 56.048 -0.001 0.000 1.302 250 H CB -0.203 29.538 29.762 -0.034 0.000 1.373 250 H HN -0.004 nan 8.280 nan 0.000 0.497 251 V N 1.211 121.364 119.914 0.399 0.000 2.446 251 V HA -0.103 3.990 4.120 -0.046 0.000 0.244 251 V C 2.927 179.157 176.094 0.226 0.000 1.039 251 V CA 1.458 63.995 62.300 0.395 0.000 1.045 251 V CB -0.513 31.450 31.823 0.233 0.000 0.681 251 V HN 0.302 nan 8.190 nan 0.000 0.459 252 R N 0.344 120.926 120.500 0.137 0.000 2.103 252 R HA -0.239 4.074 4.340 -0.046 0.000 0.234 252 R C 2.134 178.493 176.300 0.099 0.000 1.132 252 R CA 2.501 58.651 56.100 0.082 0.000 0.925 252 R CB -0.596 29.737 30.300 0.055 0.000 0.842 252 R HN 0.459 nan 8.270 nan 0.000 0.430 253 D N -0.257 120.199 120.400 0.093 0.000 2.160 253 D HA -0.260 4.352 4.640 -0.046 0.000 0.189 253 D C 1.478 177.869 176.300 0.152 0.000 1.003 253 D CA 1.330 55.376 54.000 0.077 0.000 0.846 253 D CB -0.666 40.138 40.800 0.007 0.000 0.949 253 D HN 0.381 nan 8.370 nan 0.000 0.446 254 W N 1.523 122.785 121.300 -0.063 0.000 2.290 254 W HA -0.241 4.394 4.660 -0.041 0.000 0.328 254 W C 2.258 178.784 176.519 0.013 0.000 1.272 254 W CA 1.182 58.513 57.345 -0.024 0.000 1.262 254 W CB -0.936 28.519 29.460 -0.008 0.000 1.151 254 W HN -0.130 nan 8.180 nan 0.000 0.473 255 V N 0.296 120.314 119.914 0.174 0.000 2.453 255 V HA -0.234 3.859 4.120 -0.046 0.000 0.247 255 V C 2.317 178.431 176.094 0.032 0.000 1.048 255 V CA 1.776 64.069 62.300 -0.011 0.000 1.049 255 V CB -0.519 31.260 31.823 -0.073 0.000 0.672 255 V HN 0.141 nan 8.190 nan 0.000 0.457 256 L N -1.206 120.052 121.223 0.059 0.000 2.425 256 L HA 0.492 4.804 4.340 -0.046 0.000 0.215 256 L C 0.910 177.809 176.870 0.047 0.000 1.065 256 L CA 0.944 55.807 54.840 0.038 0.000 0.842 256 L CB 0.498 42.576 42.059 0.031 0.000 1.033 256 L HN 0.537 nan 8.230 nan 0.000 0.474 257 G N -0.972 107.867 108.800 0.065 0.000 2.535 257 G HA2 -0.099 3.833 3.960 -0.046 0.000 0.662 257 G HA3 -0.099 3.833 3.960 -0.046 0.000 0.662 257 G C -0.123 174.809 174.900 0.053 0.000 1.417 257 G CA -0.292 44.844 45.100 0.060 0.000 0.866 257 G HN -0.188 nan 8.290 nan 0.000 0.647 258 T N 0.407 114.993 114.554 0.053 0.000 2.990 258 T HA 0.166 4.488 4.350 -0.046 0.000 0.250 258 T C 1.356 176.090 174.700 0.058 0.000 1.041 258 T CA 0.968 63.098 62.100 0.050 0.000 1.010 258 T CB -0.255 68.640 68.868 0.045 0.000 1.003 258 T HN 1.097 nan 8.240 nan 0.000 0.499 259 N N 0.072 118.805 118.700 0.056 0.000 2.815 259 N HA -0.168 4.545 4.740 -0.046 0.000 0.249 259 N C 0.913 176.464 175.510 0.069 0.000 1.114 259 N CA 1.224 54.306 53.050 0.054 0.000 0.717 259 N CB -1.456 37.059 38.487 0.046 0.000 1.074 259 N HN 0.608 nan 8.380 nan 0.000 0.555 260 G N -1.314 107.538 108.800 0.086 0.000 2.284 260 G HA2 -0.396 3.537 3.960 -0.046 0.000 0.261 260 G HA3 -0.396 3.537 3.960 -0.046 0.000 0.261 260 G C 0.184 175.198 174.900 0.189 0.000 0.997 260 G CA 0.817 45.992 45.100 0.124 0.000 0.621 260 G HN 0.530 nan 8.290 nan 0.000 0.534 261 K N 0.346 120.832 120.400 0.144 0.000 2.436 261 K HA 0.169 4.461 4.320 -0.046 0.000 0.275 261 K C -0.033 176.740 176.600 0.289 0.000 0.999 261 K CA -0.335 56.048 56.287 0.160 0.000 0.980 261 K CB 0.064 32.617 32.500 0.089 0.000 0.919 261 K HN 0.175 nan 8.250 nan 0.000 0.484 262 W N 3.974 125.280 121.300 0.010 0.000 2.287 262 W HA 0.221 4.853 4.660 -0.046 0.000 0.313 262 W C 0.288 176.779 176.519 -0.045 0.000 1.267 262 W CA -0.835 56.499 57.345 -0.019 0.000 1.201 262 W CB -0.031 29.427 29.460 -0.003 0.000 1.196 262 W HN 0.204 nan 8.180 nan 0.000 0.536 263 V N 0.004 119.936 119.914 0.030 0.000 3.001 263 V HA 0.795 4.888 4.120 -0.046 0.000 0.314 263 V C -0.206 175.686 176.094 -0.336 0.000 1.099 263 V CA -1.015 61.132 62.300 -0.256 0.000 0.989 263 V CB 1.603 33.239 31.823 -0.313 0.000 1.040 263 V HN 0.374 nan 8.190 nan 0.000 0.434 264 T N 4.430 118.670 114.554 -0.524 0.000 2.875 264 T HA 0.725 5.048 4.350 -0.046 0.000 0.284 264 T C -0.437 174.058 174.700 -0.342 0.000 0.995 264 T CA -0.177 61.723 62.100 -0.334 0.000 1.060 264 T CB 1.005 69.779 68.868 -0.156 0.000 0.967 264 T HN 0.923 nan 8.240 nan 0.000 0.476 265 M N 2.087 121.492 119.600 -0.325 0.000 2.274 265 M HA 0.461 4.914 4.480 -0.046 0.000 0.272 265 M C -0.476 175.652 176.300 -0.286 0.000 1.053 265 M CA -0.468 54.608 55.300 -0.374 0.000 0.978 265 M CB 1.502 33.717 32.600 -0.643 0.000 1.836 265 M HN 0.786 nan 8.290 nan 0.000 0.484 266 G N 6.315 115.014 108.800 -0.168 0.000 2.365 266 G HA2 0.575 4.508 3.960 -0.046 0.000 0.293 266 G HA3 0.575 4.508 3.960 -0.046 0.000 0.293 266 G C -0.658 174.152 174.900 -0.150 0.000 1.128 266 G CA -0.415 44.613 45.100 -0.120 0.000 0.971 266 G HN 0.828 nan 8.290 nan 0.000 0.422 267 I N 0.234 120.728 120.570 -0.127 0.000 2.769 267 I HA 0.571 4.714 4.170 -0.046 0.000 0.298 267 I C -2.854 173.297 176.117 0.058 0.000 1.128 267 I CA -3.357 57.871 61.300 -0.119 0.000 1.031 267 I CB 2.716 40.511 38.000 -0.342 0.000 1.235 267 I HN 0.125 nan 8.210 nan 0.000 0.423 268 P HA -0.041 nan 4.420 nan 0.000 0.258 268 P C -0.131 177.254 177.300 0.141 0.000 1.172 268 P CA 0.423 63.610 63.100 0.145 0.000 0.762 268 P CB 0.398 32.186 31.700 0.148 0.000 0.764 269 S N 2.461 118.242 115.700 0.136 0.000 2.525 269 S HA -0.018 4.425 4.470 -0.046 0.000 0.285 269 S C 1.255 175.907 174.600 0.087 0.000 1.283 269 S CA -0.245 58.020 58.200 0.109 0.000 1.072 269 S CB 0.008 63.249 63.200 0.068 0.000 0.867 269 S HN 0.489 nan 8.310 nan 0.000 0.492 270 D N 3.730 124.181 120.400 0.085 0.000 2.183 270 D HA 0.141 4.754 4.640 -0.046 0.000 0.205 270 D C 1.245 177.566 176.300 0.035 0.000 0.962 270 D CA 1.202 55.238 54.000 0.059 0.000 0.849 270 D CB -0.385 40.450 40.800 0.058 0.000 0.978 270 D HN 0.758 nan 8.370 nan 0.000 0.488 271 G N -0.907 107.913 108.800 0.033 0.000 3.272 271 G HA2 -0.091 3.842 3.960 -0.046 0.000 0.219 271 G HA3 -0.091 3.842 3.960 -0.046 0.000 0.219 271 G C 0.232 175.124 174.900 -0.012 0.000 0.952 271 G CA 0.162 45.264 45.100 0.002 0.000 0.833 271 G HN 0.394 nan 8.290 nan 0.000 0.608 272 S N -0.335 115.375 115.700 0.017 0.000 2.626 272 S HA 0.465 4.907 4.470 -0.046 0.000 0.257 272 S C 0.893 175.519 174.600 0.042 0.000 1.288 272 S CA 0.610 58.791 58.200 -0.032 0.000 0.980 272 S CB 0.131 63.305 63.200 -0.043 0.000 0.975 272 S HN 0.906 nan 8.310 nan 0.000 0.577 273 Y N -0.241 120.020 120.300 -0.066 0.000 4.860 273 Y HA -0.281 4.242 4.550 -0.045 0.000 0.229 273 Y C 1.430 177.221 175.900 -0.182 0.000 0.996 273 Y CA 1.239 59.263 58.100 -0.126 0.000 1.957 273 Y CB -1.839 36.541 38.460 -0.133 0.000 1.564 273 Y HN 1.244 nan 8.280 nan 0.000 0.553 274 G N -0.670 108.098 108.800 -0.054 0.000 2.154 274 G HA2 -0.194 3.738 3.960 -0.046 0.000 0.186 274 G HA3 -0.194 3.738 3.960 -0.046 0.000 0.186 274 G C -0.250 174.564 174.900 -0.143 0.000 1.000 274 G CA -0.237 44.805 45.100 -0.097 0.000 0.664 274 G HN 0.370 nan 8.290 nan 0.000 0.513 275 I N 1.833 122.303 120.570 -0.167 0.000 2.354 275 I HA 0.426 4.569 4.170 -0.046 0.000 0.292 275 I C -1.835 174.214 176.117 -0.113 0.000 0.989 275 I CA -2.573 58.585 61.300 -0.236 0.000 1.188 275 I CB 1.776 39.478 38.000 -0.496 0.000 1.342 275 I HN -0.173 nan 8.210 nan 0.000 0.457 276 P HA -0.000 nan 4.420 nan 0.000 0.270 276 P C -0.379 176.920 177.300 -0.001 0.000 1.221 276 P CA -0.164 62.916 63.100 -0.033 0.000 0.788 276 P CB 0.519 32.203 31.700 -0.025 0.000 0.904 277 E N 0.865 121.077 120.200 0.019 0.000 2.343 277 E HA 0.044 4.366 4.350 -0.046 0.000 0.269 277 E C -0.294 176.354 176.600 0.079 0.000 1.047 277 E CA -0.096 56.330 56.400 0.042 0.000 0.874 277 E CB 0.198 29.917 29.700 0.032 0.000 1.033 277 E HN 0.411 nan 8.360 nan 0.000 0.409 278 D N 0.952 121.410 120.400 0.096 0.000 2.835 278 D HA -0.199 4.414 4.640 -0.046 0.000 0.230 278 D C -1.017 175.430 176.300 0.246 0.000 1.130 278 D CA 0.633 54.715 54.000 0.137 0.000 0.738 278 D CB -1.133 39.740 40.800 0.120 0.000 1.090 278 D HN 0.203 nan 8.370 nan 0.000 0.433 279 I N 0.418 121.097 120.570 0.182 0.000 2.474 279 I HA 0.385 4.528 4.170 -0.046 0.000 0.294 279 I C -0.105 176.132 176.117 0.200 0.000 1.005 279 I CA -0.786 60.622 61.300 0.181 0.000 1.113 279 I CB 1.495 39.551 38.000 0.093 0.000 1.289 279 I HN -0.020 nan 8.210 nan 0.000 0.436 280 I N 8.054 128.745 120.570 0.202 0.000 2.308 280 I HA 0.189 4.332 4.170 -0.046 0.000 0.293 280 I C -1.262 174.959 176.117 0.173 0.000 1.078 280 I CA -0.149 61.252 61.300 0.167 0.000 1.292 280 I CB 0.062 38.148 38.000 0.143 0.000 1.423 280 I HN 0.446 nan 8.210 nan 0.000 0.493 281 Y N 5.076 125.399 120.300 0.038 0.000 2.421 281 Y HA 0.602 5.125 4.550 -0.045 0.000 0.339 281 Y C 0.474 176.390 175.900 0.028 0.000 0.996 281 Y CA -0.926 57.205 58.100 0.051 0.000 1.046 281 Y CB 1.883 40.393 38.460 0.083 0.000 1.226 281 Y HN 0.523 nan 8.280 nan 0.000 0.445 282 G N 3.895 112.574 108.800 -0.203 0.000 2.365 282 G HA2 0.464 4.397 3.960 -0.046 0.000 0.249 282 G HA3 0.464 4.397 3.960 -0.046 0.000 0.249 282 G C -0.979 173.893 174.900 -0.046 0.000 1.288 282 G CA 0.285 45.298 45.100 -0.145 0.000 0.887 282 G HN 1.170 nan 8.290 nan 0.000 0.524 283 V N 0.531 120.352 119.914 -0.155 0.000 3.012 283 V HA 0.787 4.880 4.120 -0.046 0.000 0.307 283 V C -2.673 173.149 176.094 -0.454 0.000 1.166 283 V CA -2.491 59.602 62.300 -0.344 0.000 0.974 283 V CB 2.527 34.317 31.823 -0.055 0.000 1.040 283 V HN 0.619 nan 8.190 nan 0.000 0.428 284 P HA 0.409 nan 4.420 nan 0.000 0.269 284 P C -0.480 176.583 177.300 -0.394 0.000 1.215 284 P CA 0.242 63.061 63.100 -0.468 0.000 0.780 284 P CB 1.370 32.740 31.700 -0.549 0.000 0.898 285 V N -0.331 119.391 119.914 -0.320 0.000 3.232 285 V HA 0.590 4.682 4.120 -0.046 0.000 0.303 285 V C -1.020 174.971 176.094 -0.172 0.000 1.311 285 V CA -1.037 61.120 62.300 -0.237 0.000 1.061 285 V CB 2.244 33.965 31.823 -0.169 0.000 1.085 285 V HN 0.431 nan 8.190 nan 0.000 0.447 286 I N 0.753 121.261 120.570 -0.104 0.000 2.603 286 I HA 0.698 4.841 4.170 -0.046 0.000 0.300 286 I C -0.984 175.140 176.117 0.012 0.000 1.017 286 I CA -0.410 60.876 61.300 -0.024 0.000 1.098 286 I CB 1.944 39.944 38.000 0.000 0.000 1.279 286 I HN 0.860 nan 8.210 nan 0.000 0.437 287 C N 5.365 124.686 119.300 0.034 0.000 2.455 287 C HA 0.678 5.110 4.460 -0.046 0.000 0.320 287 C C -0.389 174.645 174.990 0.073 0.000 1.226 287 C CA -0.305 58.755 59.018 0.072 0.000 1.569 287 C CB 1.211 28.997 27.740 0.076 0.000 2.200 287 C HN 0.775 nan 8.230 nan 0.000 0.491 288 E N 2.216 122.466 120.200 0.084 0.000 2.472 288 E HA 0.127 4.450 4.350 -0.046 0.000 0.290 288 E C -1.065 175.570 176.600 0.057 0.000 1.059 288 E CA -0.382 56.055 56.400 0.062 0.000 0.861 288 E CB 0.879 30.606 29.700 0.044 0.000 1.213 288 E HN 0.768 nan 8.360 nan 0.000 0.425 289 N N 1.772 120.498 118.700 0.044 0.000 2.740 289 N HA -0.210 4.503 4.740 -0.046 0.000 0.248 289 N C 0.541 176.074 175.510 0.038 0.000 1.062 289 N CA 1.683 54.751 53.050 0.029 0.000 0.704 289 N CB -1.565 36.933 38.487 0.018 0.000 0.968 289 N HN 0.988 nan 8.380 nan 0.000 0.547 290 G N -1.212 107.625 108.800 0.060 0.000 2.187 290 G HA2 -0.338 3.595 3.960 -0.046 0.000 0.261 290 G HA3 -0.338 3.595 3.960 -0.046 0.000 0.261 290 G C -0.085 174.915 174.900 0.167 0.000 1.000 290 G CA 1.188 46.325 45.100 0.061 0.000 0.718 290 G HN 0.701 nan 8.290 nan 0.000 0.519 291 E N -0.786 119.526 120.200 0.187 0.000 2.343 291 E HA 0.677 4.999 4.350 -0.046 0.000 0.270 291 E C -0.310 176.383 176.600 0.155 0.000 0.895 291 E CA -1.271 55.230 56.400 0.168 0.000 0.767 291 E CB 0.935 30.636 29.700 0.003 0.000 1.248 291 E HN 0.506 nan 8.360 nan 0.000 0.440 292 Y N 0.234 120.565 120.300 0.051 0.000 2.341 292 Y HA 0.686 5.207 4.550 -0.047 0.000 0.337 292 Y C -0.525 175.335 175.900 -0.067 0.000 1.014 292 Y CA -0.861 57.187 58.100 -0.087 0.000 1.111 292 Y CB 1.203 39.499 38.460 -0.275 0.000 1.194 292 Y HN 0.143 nan 8.280 nan 0.000 0.462 293 K N 5.401 125.826 120.400 0.042 0.000 2.483 293 K HA 0.385 4.678 4.320 -0.046 0.000 0.256 293 K C -0.683 175.910 176.600 -0.012 0.000 0.961 293 K CA -0.859 55.422 56.287 -0.009 0.000 0.873 293 K CB 1.693 34.175 32.500 -0.031 0.000 1.107 293 K HN 0.812 nan 8.250 nan 0.000 0.432 294 R N 0.737 121.244 120.500 0.013 0.000 2.758 294 R HA 0.052 4.365 4.340 -0.046 0.000 0.263 294 R C 0.020 176.256 176.300 -0.107 0.000 1.010 294 R CA -0.387 55.696 56.100 -0.028 0.000 1.114 294 R CB 0.031 30.365 30.300 0.056 0.000 0.985 294 R HN 0.159 nan 8.270 nan 0.000 0.439 295 V N 3.098 122.877 119.914 -0.225 0.000 2.385 295 V HA 0.072 4.164 4.120 -0.046 0.000 0.269 295 V C 0.102 176.135 176.094 -0.101 0.000 1.043 295 V CA -0.238 61.853 62.300 -0.347 0.000 0.906 295 V CB 0.749 32.036 31.823 -0.894 0.000 0.995 295 V HN 0.732 nan 8.190 nan 0.000 0.467 296 E N 3.025 123.195 120.200 -0.049 0.000 2.232 296 E HA 0.657 4.979 4.350 -0.046 0.000 0.265 296 E C 0.910 177.515 176.600 0.009 0.000 1.001 296 E CA -0.464 55.953 56.400 0.029 0.000 0.870 296 E CB 0.817 30.503 29.700 -0.022 0.000 1.175 296 E HN 0.818 nan 8.360 nan 0.000 0.407 297 G N 1.150 109.912 108.800 -0.064 0.000 2.393 297 G HA2 -0.272 3.660 3.960 -0.046 0.000 0.299 297 G HA3 -0.272 3.660 3.960 -0.046 0.000 0.299 297 G C -0.419 174.510 174.900 0.048 0.000 0.990 297 G CA 0.125 45.189 45.100 -0.060 0.000 1.118 297 G HN 0.248 nan 8.290 nan 0.000 0.513 298 L N 0.004 121.335 121.223 0.181 0.000 2.312 298 L HA 0.658 4.971 4.340 -0.046 0.000 0.281 298 L C 1.024 178.080 176.870 0.310 0.000 1.070 298 L CA -0.215 54.756 54.840 0.218 0.000 0.805 298 L CB 0.926 43.089 42.059 0.173 0.000 1.174 298 L HN 0.473 nan 8.230 nan 0.000 0.434 299 E N 4.790 125.201 120.200 0.352 0.000 2.366 299 E HA 0.256 4.579 4.350 -0.046 0.000 0.266 299 E C -0.392 176.394 176.600 0.310 0.000 1.015 299 E CA -0.185 56.383 56.400 0.280 0.000 0.906 299 E CB 0.367 30.219 29.700 0.253 0.000 0.979 299 E HN 0.406 nan 8.360 nan 0.000 0.443 300 I N 4.213 124.890 120.570 0.178 0.000 2.371 300 I HA 0.192 4.334 4.170 -0.046 0.000 0.282 300 I C -0.108 176.044 176.117 0.058 0.000 1.031 300 I CA -0.873 60.495 61.300 0.113 0.000 1.180 300 I CB 0.405 38.425 38.000 0.034 0.000 1.336 300 I HN 0.828 nan 8.210 nan 0.000 0.467 301 D N 5.315 125.755 120.400 0.067 0.000 2.398 301 D HA 0.298 4.911 4.640 -0.046 0.000 0.264 301 D C 1.195 177.505 176.300 0.017 0.000 1.263 301 D CA -0.322 53.704 54.000 0.044 0.000 1.037 301 D CB 0.830 41.662 40.800 0.054 0.000 1.101 301 D HN 0.383 nan 8.370 nan 0.000 0.551 302 A N -0.657 122.184 122.820 0.036 0.000 1.832 302 A HA -0.072 4.220 4.320 -0.046 0.000 0.214 302 A C 2.107 179.699 177.584 0.013 0.000 1.200 302 A CA 1.386 53.435 52.037 0.021 0.000 0.610 302 A CB -1.398 17.626 19.000 0.041 0.000 0.842 302 A HN 0.607 nan 8.150 nan 0.000 0.444 303 F N 1.421 121.323 119.950 -0.080 0.000 2.065 303 F HA -0.258 4.242 4.527 -0.046 0.000 0.298 303 F C 2.826 178.497 175.800 -0.215 0.000 1.112 303 F CA 2.379 60.312 58.000 -0.111 0.000 1.212 303 F CB -0.222 38.733 39.000 -0.074 0.000 0.975 303 F HN 0.297 nan 8.300 nan 0.000 0.476 304 S N 0.498 116.094 115.700 -0.173 0.000 2.420 304 S HA -0.295 4.147 4.470 -0.046 0.000 0.237 304 S C 1.991 176.258 174.600 -0.556 0.000 1.023 304 S CA 1.521 59.459 58.200 -0.437 0.000 0.991 304 S CB -0.614 62.601 63.200 0.025 0.000 0.792 304 S HN 0.679 nan 8.310 nan 0.000 0.488 305 R N 0.260 120.554 120.500 -0.342 0.000 2.308 305 R HA 0.360 4.673 4.340 -0.046 0.000 0.202 305 R C 2.046 178.185 176.300 -0.268 0.000 0.898 305 R CA 0.716 56.649 56.100 -0.278 0.000 1.046 305 R CB -0.469 29.731 30.300 -0.167 0.000 1.026 305 R HN 0.530 nan 8.270 nan 0.000 0.512 306 E N 1.465 121.472 120.200 -0.321 0.000 2.158 306 E HA -0.105 4.218 4.350 -0.046 0.000 0.191 306 E C 0.846 177.243 176.600 -0.338 0.000 0.982 306 E CA 0.760 56.993 56.400 -0.278 0.000 0.823 306 E CB 0.237 29.785 29.700 -0.253 0.000 0.766 306 E HN 0.302 nan 8.360 nan 0.000 0.468 307 K N 0.249 120.316 120.400 -0.556 0.000 2.062 307 K HA -0.059 4.234 4.320 -0.046 0.000 0.205 307 K C 2.212 178.646 176.600 -0.278 0.000 1.051 307 K CA 0.989 56.968 56.287 -0.514 0.000 0.941 307 K CB -0.250 31.707 32.500 -0.905 0.000 0.719 307 K HN 0.280 nan 8.250 nan 0.000 0.440 308 M N 1.167 120.593 119.600 -0.290 0.000 2.213 308 M HA -0.149 4.304 4.480 -0.046 0.000 0.263 308 M C 1.042 177.357 176.300 0.024 0.000 1.062 308 M CA 1.383 56.651 55.300 -0.053 0.000 1.105 308 M CB -0.187 32.310 32.600 -0.171 0.000 1.385 308 M HN 0.019 nan 8.290 nan 0.000 0.417 309 D N -0.372 119.983 120.400 -0.075 0.000 2.289 309 D HA 0.016 4.629 4.640 -0.046 0.000 0.207 309 D C 1.982 178.267 176.300 -0.026 0.000 0.966 309 D CA 0.928 54.901 54.000 -0.046 0.000 0.868 309 D CB -0.205 40.547 40.800 -0.080 0.000 0.943 309 D HN 0.398 nan 8.370 nan 0.000 0.514 310 G N -0.102 108.667 108.800 -0.052 0.000 2.403 310 G HA2 -0.196 3.736 3.960 -0.046 0.000 0.216 310 G HA3 -0.196 3.736 3.960 -0.046 0.000 0.216 310 G C 1.645 176.541 174.900 -0.008 0.000 1.154 310 G CA 1.076 46.149 45.100 -0.044 0.000 0.784 310 G HN 0.252 nan 8.290 nan 0.000 0.538 311 T N 0.397 114.966 114.554 0.024 0.000 2.942 311 T HA -0.025 4.298 4.350 -0.046 0.000 0.265 311 T C 2.089 176.844 174.700 0.091 0.000 1.062 311 T CA 0.921 63.042 62.100 0.035 0.000 1.139 311 T CB -0.176 68.705 68.868 0.021 0.000 0.883 311 T HN 0.131 nan 8.240 nan 0.000 0.468 312 L N 0.595 121.931 121.223 0.189 0.000 2.610 312 L HA 0.462 4.775 4.340 -0.046 0.000 0.232 312 L C 1.760 178.680 176.870 0.082 0.000 1.149 312 L CA 1.027 56.013 54.840 0.243 0.000 0.872 312 L CB -0.589 41.599 42.059 0.216 0.000 0.992 312 L HN 0.209 nan 8.230 nan 0.000 0.447 313 A N -1.385 121.457 122.820 0.036 0.000 2.026 313 A HA 0.069 4.362 4.320 -0.046 0.000 0.201 313 A C 2.120 179.696 177.584 -0.013 0.000 1.318 313 A CA 0.467 52.503 52.037 -0.001 0.000 0.857 313 A CB -0.344 18.647 19.000 -0.014 0.000 0.939 313 A HN 0.431 nan 8.150 nan 0.000 0.476 314 E N 0.428 120.622 120.200 -0.010 0.000 2.065 314 E HA -0.251 4.072 4.350 -0.046 0.000 0.201 314 E C 1.807 178.388 176.600 -0.032 0.000 1.016 314 E CA 1.687 58.072 56.400 -0.024 0.000 0.818 314 E CB -0.271 29.414 29.700 -0.025 0.000 0.749 314 E HN 0.557 nan 8.360 nan 0.000 0.453 315 L N 0.440 121.652 121.223 -0.017 0.000 1.978 315 L HA -0.287 4.026 4.340 -0.046 0.000 0.218 315 L C 2.685 179.508 176.870 -0.078 0.000 1.075 315 L CA 1.550 56.369 54.840 -0.036 0.000 0.767 315 L CB -0.490 41.581 42.059 0.020 0.000 0.890 315 L HN 0.259 nan 8.230 nan 0.000 0.434 316 L N -0.561 120.625 121.223 -0.061 0.000 2.079 316 L HA -0.234 4.078 4.340 -0.046 0.000 0.210 316 L C 3.129 179.949 176.870 -0.083 0.000 1.081 316 L CA 1.689 56.478 54.840 -0.084 0.000 0.752 316 L CB -1.214 40.810 42.059 -0.057 0.000 0.896 316 L HN 0.425 nan 8.230 nan 0.000 0.433 317 E N 0.406 120.568 120.200 -0.063 0.000 2.153 317 E HA -0.264 4.059 4.350 -0.046 0.000 0.194 317 E C 1.963 178.518 176.600 -0.075 0.000 0.988 317 E CA 1.611 57.975 56.400 -0.060 0.000 0.811 317 E CB -0.530 29.142 29.700 -0.045 0.000 0.746 317 E HN 0.676 nan 8.360 nan 0.000 0.466 318 E N -0.712 119.438 120.200 -0.085 0.000 2.016 318 E HA -0.091 4.232 4.350 -0.046 0.000 0.190 318 E C 2.444 178.965 176.600 -0.132 0.000 0.985 318 E CA 0.721 57.063 56.400 -0.096 0.000 0.802 318 E CB -0.075 29.571 29.700 -0.089 0.000 0.762 318 E HN 0.437 nan 8.360 nan 0.000 0.448 319 R N 0.965 121.352 120.500 -0.188 0.000 2.115 319 R HA -0.199 4.113 4.340 -0.046 0.000 0.239 319 R C 1.255 177.450 176.300 -0.175 0.000 1.133 319 R CA 2.175 58.114 56.100 -0.268 0.000 0.935 319 R CB -0.241 29.812 30.300 -0.413 0.000 0.853 319 R HN 0.104 nan 8.270 nan 0.000 0.433 320 D N -1.036 119.279 120.400 -0.141 0.000 2.392 320 D HA -0.048 4.564 4.640 -0.046 0.000 0.228 320 D C 1.278 177.497 176.300 -0.134 0.000 1.003 320 D CA 1.069 55.004 54.000 -0.110 0.000 0.917 320 D CB -0.004 40.748 40.800 -0.080 0.000 0.890 320 D HN 0.563 nan 8.370 nan 0.000 0.532 321 G N 0.031 108.742 108.800 -0.149 0.000 2.887 321 G HA2 0.069 4.001 3.960 -0.046 0.000 0.211 321 G HA3 0.069 4.001 3.960 -0.046 0.000 0.211 321 G C 1.293 176.018 174.900 -0.291 0.000 1.152 321 G CA 0.375 45.369 45.100 -0.176 0.000 0.769 321 G HN 0.335 nan 8.290 nan 0.000 0.541 322 V N -3.625 116.132 119.914 -0.261 0.000 3.398 322 V HA 0.569 4.661 4.120 -0.046 0.000 0.298 322 V C 2.255 178.238 176.094 -0.184 0.000 1.496 322 V CA 0.742 62.896 62.300 -0.243 0.000 1.044 322 V CB 0.176 31.972 31.823 -0.047 0.000 0.880 322 V HN 0.159 nan 8.190 nan 0.000 0.443 323 A N 1.814 124.532 122.820 -0.169 0.000 2.024 323 A HA -0.195 4.098 4.320 -0.046 0.000 0.220 323 A C 1.511 179.136 177.584 0.068 0.000 1.164 323 A CA 1.779 53.807 52.037 -0.016 0.000 0.643 323 A CB -1.121 17.864 19.000 -0.025 0.000 0.806 323 A HN 1.087 nan 8.150 nan 0.000 0.451 324 H N -0.697 118.395 119.070 0.037 0.000 3.792 324 H HA 0.565 5.093 4.556 -0.046 0.000 0.229 324 H C -0.391 174.958 175.328 0.035 0.000 1.632 324 H CA -0.878 55.188 56.048 0.031 0.000 1.522 324 H CB -0.942 28.834 29.762 0.023 0.000 1.822 324 H HN 0.135 nan 8.280 nan 0.000 0.672 325 L N 0.000 121.360 121.223 0.228 0.000 2.949 325 L HA 0.000 4.313 4.340 -0.046 0.000 0.249 325 L CA 0.000 54.929 54.840 0.148 0.000 0.813 325 L CB 0.000 42.161 42.059 0.170 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502