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 3cpj_1_G DATA FIRST_RESID 6 DATA SEQUENCE IDTDYDVIVL GTGITECILS GLLSVDGKKV LHIDKQDHYG GEAASVTLSQ DATA SEQUENCE LYEKFKQNPI SKEERESKFG KDRDWNVDLI PKFLMANGEL TNILIHTDVT DATA SEQUENCE RYVDFKQVSG SYVFKQGKIY KVPANEIEAI SSPLMGIFEK RRMKKFLEWI DATA SEQUENCE SSYKEDDLST HQGLDLDKNT MDEVYYKFGL GNSTKEFIGH AMALWTNDDY DATA SEQUENCE LQQPARPSFE RILLYCQSVA RYGKSPYLYP MYGLGELPQG FARLSAIYGG DATA SEQUENCE TYMLDTPIDE VLYKKDTGKF EGVKTKLGTF KAPLVIADPT YFPEKCKSTG DATA SEQUENCE QRVIRAICIL NHPVPNTSNA DSLQIIIPQS QLGRKSDIYV AIVSDAHNVC DATA SEQUENCE SKGHYLAIIS TIIETDKPHI ELEPAFKLLG PIEEKFMGIA ELFEPREDGS DATA SEQUENCE KDNIYLSRSY DASSHFESMT DDVKDIYFRV TGHPLVLK 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.228 176.117 0.185 0.000 1.063 6 I CA 0.000 61.398 61.300 0.163 0.000 1.566 6 I CB 0.000 38.055 38.000 0.091 0.000 1.214 7 D N 1.824 122.324 120.400 0.167 0.000 2.449 7 D HA 0.136 4.805 4.640 0.048 0.000 0.236 7 D C 1.176 177.643 176.300 0.278 0.000 1.149 7 D CA 1.175 55.225 54.000 0.083 0.000 0.878 7 D CB 1.246 41.980 40.800 -0.111 0.000 1.198 7 D HN 0.406 nan 8.370 nan 0.000 0.446 8 T N -2.677 111.964 114.554 0.146 0.000 2.966 8 T HA 0.126 4.505 4.350 0.048 0.000 0.254 8 T C 0.002 174.864 174.700 0.271 0.000 0.961 8 T CA -0.331 61.975 62.100 0.343 0.000 0.915 8 T CB 0.289 69.227 68.868 0.116 0.000 1.186 8 T HN 0.152 nan 8.240 nan 0.000 0.505 9 D N 0.633 121.002 120.400 -0.053 0.000 2.391 9 D HA 0.629 5.298 4.640 0.048 0.000 0.245 9 D C -1.481 174.651 176.300 -0.280 0.000 1.069 9 D CA -0.375 53.605 54.000 -0.032 0.000 0.831 9 D CB 1.348 42.128 40.800 -0.034 0.000 1.204 9 D HN 0.286 nan 8.370 nan 0.000 0.503 10 Y N 0.325 120.670 120.300 0.074 0.000 2.605 10 Y HA 0.248 4.827 4.550 0.049 0.000 0.343 10 Y C 0.773 176.700 175.900 0.044 0.000 1.036 10 Y CA -0.924 57.206 58.100 0.049 0.000 1.065 10 Y CB 1.589 40.070 38.460 0.036 0.000 1.288 10 Y HN 0.245 nan 8.280 nan 0.000 0.481 11 D N 0.184 120.691 120.400 0.178 0.000 2.162 11 D HA 0.035 4.704 4.640 0.048 0.000 0.203 11 D C -0.311 176.039 176.300 0.082 0.000 0.967 11 D CA 1.376 55.435 54.000 0.098 0.000 0.840 11 D CB 0.483 41.315 40.800 0.054 0.000 0.972 11 D HN 0.087 nan 8.370 nan 0.000 0.482 12 V N 1.192 121.154 119.914 0.081 0.000 2.686 12 V HA 0.345 4.494 4.120 0.048 0.000 0.306 12 V C -0.384 175.676 176.094 -0.057 0.000 1.065 12 V CA -0.741 61.551 62.300 -0.014 0.000 0.894 12 V CB 2.838 34.614 31.823 -0.078 0.000 1.004 12 V HN -0.124 nan 8.190 nan 0.000 0.424 13 I N 4.180 124.688 120.570 -0.103 0.000 2.377 13 I HA 0.569 4.768 4.170 0.048 0.000 0.293 13 I C -0.655 175.289 176.117 -0.288 0.000 0.987 13 I CA -0.740 60.449 61.300 -0.185 0.000 1.185 13 I CB 1.989 39.974 38.000 -0.025 0.000 1.341 13 I HN 0.303 nan 8.210 nan 0.000 0.455 14 V N 7.276 126.966 119.914 -0.374 0.000 2.555 14 V HA 0.492 4.641 4.120 0.048 0.000 0.302 14 V C -0.210 175.634 176.094 -0.416 0.000 1.038 14 V CA -0.657 61.343 62.300 -0.500 0.000 0.887 14 V CB 1.876 33.164 31.823 -0.892 0.000 0.991 14 V HN 0.450 nan 8.190 nan 0.000 0.434 15 L N 3.890 124.867 121.223 -0.411 0.000 2.333 15 L HA 0.903 5.272 4.340 0.048 0.000 0.280 15 L C 0.477 177.025 176.870 -0.537 0.000 1.004 15 L CA -0.450 54.031 54.840 -0.599 0.000 0.820 15 L CB 1.603 43.053 42.059 -1.015 0.000 1.247 15 L HN 0.961 nan 8.230 nan 0.000 0.416 16 G N 1.141 109.795 108.800 -0.242 0.000 2.895 16 G HA2 -0.145 3.844 3.960 0.048 0.000 0.686 16 G HA3 -0.145 3.844 3.960 0.048 0.000 0.686 16 G C -0.006 175.068 174.900 0.289 0.000 1.108 16 G CA -0.251 44.921 45.100 0.119 0.000 0.761 16 G HN 0.821 nan 8.290 nan 0.000 0.611 17 T N 0.377 115.036 114.554 0.176 0.000 3.258 17 T HA 0.605 4.984 4.350 0.048 0.000 0.259 17 T C 1.291 176.144 174.700 0.256 0.000 0.963 17 T CA 0.782 62.996 62.100 0.190 0.000 0.919 17 T CB 0.525 69.399 68.868 0.010 0.000 1.110 17 T HN 1.840 nan 8.240 nan 0.000 0.550 18 G N 1.011 109.983 108.800 0.285 0.000 2.614 18 G HA2 0.361 4.350 3.960 0.048 0.000 0.239 18 G HA3 0.361 4.350 3.960 0.048 0.000 0.239 18 G C 0.926 175.993 174.900 0.278 0.000 1.240 18 G CA -0.597 44.704 45.100 0.335 0.000 0.842 18 G HN 0.306 nan 8.290 nan 0.000 0.584 19 I N 1.015 121.700 120.570 0.191 0.000 2.145 19 I HA -0.219 3.980 4.170 0.048 0.000 0.244 19 I C 2.841 178.975 176.117 0.029 0.000 1.075 19 I CA 2.434 63.754 61.300 0.034 0.000 1.332 19 I CB -0.573 37.304 38.000 -0.204 0.000 1.033 19 I HN 0.553 nan 8.210 nan 0.000 0.410 20 T N 0.283 114.944 114.554 0.179 0.000 2.635 20 T HA -0.229 4.150 4.350 0.048 0.000 0.267 20 T C 1.756 176.487 174.700 0.051 0.000 1.040 20 T CA 2.001 64.167 62.100 0.110 0.000 1.156 20 T CB -0.331 68.643 68.868 0.176 0.000 0.863 20 T HN 0.368 nan 8.240 nan 0.000 0.430 21 E N 0.140 120.403 120.200 0.106 0.000 2.072 21 E HA -0.048 4.331 4.350 0.048 0.000 0.191 21 E C 2.443 179.115 176.600 0.120 0.000 0.985 21 E CA 0.847 57.281 56.400 0.057 0.000 0.801 21 E CB -0.560 29.193 29.700 0.088 0.000 0.750 21 E HN 0.501 nan 8.360 nan 0.000 0.452 22 C N 0.046 119.498 119.300 0.253 0.000 2.457 22 C HA 0.017 4.506 4.460 0.048 0.000 0.278 22 C C 2.511 177.596 174.990 0.159 0.000 1.309 22 C CA 0.063 59.284 59.018 0.340 0.000 1.735 22 C CB -0.786 27.158 27.740 0.340 0.000 1.992 22 C HN 0.387 nan 8.230 nan 0.000 0.493 23 I N 0.752 121.243 120.570 -0.133 0.000 2.179 23 I HA -0.229 3.970 4.170 0.048 0.000 0.242 23 I C 2.420 178.470 176.117 -0.111 0.000 1.088 23 I CA 1.652 62.697 61.300 -0.425 0.000 1.357 23 I CB -0.417 37.169 38.000 -0.690 0.000 1.051 23 I HN 0.317 nan 8.210 nan 0.000 0.409 24 L N -0.240 120.954 121.223 -0.049 0.000 2.046 24 L HA -0.248 4.121 4.340 0.048 0.000 0.208 24 L C 2.765 179.661 176.870 0.042 0.000 1.077 24 L CA 1.484 56.335 54.840 0.018 0.000 0.747 24 L CB -0.631 41.426 42.059 -0.003 0.000 0.896 24 L HN 0.252 nan 8.230 nan 0.000 0.432 25 S N 0.045 115.771 115.700 0.043 0.000 2.359 25 S HA -0.195 4.304 4.470 0.048 0.000 0.223 25 S C 2.063 176.764 174.600 0.168 0.000 1.039 25 S CA 1.689 59.945 58.200 0.093 0.000 1.042 25 S CB -0.646 62.686 63.200 0.220 0.000 0.915 25 S HN 0.532 nan 8.310 nan 0.000 0.439 26 G N 1.515 110.451 108.800 0.225 0.000 2.446 26 G HA2 -0.138 3.851 3.960 0.048 0.000 0.217 26 G HA3 -0.138 3.851 3.960 0.048 0.000 0.217 26 G C 1.468 176.442 174.900 0.124 0.000 1.168 26 G CA 1.043 46.282 45.100 0.232 0.000 0.771 26 G HN 0.532 nan 8.290 nan 0.000 0.551 27 L N -0.223 121.064 121.223 0.106 0.000 2.046 27 L HA -0.025 4.344 4.340 0.048 0.000 0.208 27 L C 2.913 179.842 176.870 0.098 0.000 1.077 27 L CA 0.656 55.535 54.840 0.065 0.000 0.747 27 L CB -0.431 41.652 42.059 0.040 0.000 0.896 27 L HN 0.186 nan 8.230 nan 0.000 0.432 28 L N -1.227 120.063 121.223 0.112 0.000 2.109 28 L HA -0.130 4.239 4.340 0.048 0.000 0.207 28 L C 2.715 179.626 176.870 0.067 0.000 1.086 28 L CA 0.797 55.687 54.840 0.082 0.000 0.760 28 L CB -0.438 41.638 42.059 0.028 0.000 0.910 28 L HN 0.152 nan 8.230 nan 0.000 0.437 29 S N -0.360 115.392 115.700 0.087 0.000 2.356 29 S HA -0.157 4.342 4.470 0.048 0.000 0.223 29 S C 2.073 176.725 174.600 0.086 0.000 1.032 29 S CA 1.242 59.519 58.200 0.128 0.000 1.005 29 S CB -0.276 63.046 63.200 0.204 0.000 0.867 29 S HN 0.142 nan 8.310 nan 0.000 0.449 30 V N 2.513 122.364 119.914 -0.105 0.000 2.324 30 V HA -0.211 3.938 4.120 0.048 0.000 0.250 30 V C 1.878 177.919 176.094 -0.089 0.000 1.060 30 V CA 1.888 63.964 62.300 -0.372 0.000 1.042 30 V CB -0.762 30.759 31.823 -0.503 0.000 0.650 30 V HN 0.372 nan 8.190 nan 0.000 0.450 31 D N -0.021 120.375 120.400 -0.007 0.000 2.351 31 D HA 0.020 4.689 4.640 0.048 0.000 0.216 31 D C 1.751 178.080 176.300 0.049 0.000 0.968 31 D CA 1.342 55.364 54.000 0.037 0.000 0.899 31 D CB -0.153 40.687 40.800 0.067 0.000 0.907 31 D HN 0.601 nan 8.370 nan 0.000 0.514 32 G N -0.176 108.668 108.800 0.073 0.000 2.144 32 G HA2 -0.233 3.756 3.960 0.048 0.000 0.218 32 G HA3 -0.233 3.756 3.960 0.048 0.000 0.218 32 G C 0.193 175.135 174.900 0.069 0.000 0.988 32 G CA -0.258 44.893 45.100 0.085 0.000 0.659 32 G HN 0.105 nan 8.290 nan 0.000 0.522 33 K N 0.441 120.879 120.400 0.063 0.000 2.154 33 K HA 0.399 4.748 4.320 0.048 0.000 0.264 33 K C 0.373 177.025 176.600 0.087 0.000 1.008 33 K CA -0.643 55.676 56.287 0.055 0.000 0.937 33 K CB 1.231 33.747 32.500 0.026 0.000 1.002 33 K HN 0.303 nan 8.250 nan 0.000 0.469 34 K N 2.146 122.604 120.400 0.096 0.000 2.284 34 K HA 0.198 4.547 4.320 0.048 0.000 0.287 34 K C -0.965 175.762 176.600 0.212 0.000 1.081 34 K CA -0.352 56.027 56.287 0.154 0.000 0.910 34 K CB 0.466 33.036 32.500 0.116 0.000 1.088 34 K HN 0.201 nan 8.250 nan 0.000 0.478 35 V N 5.961 125.976 119.914 0.169 0.000 2.417 35 V HA 0.316 4.465 4.120 0.048 0.000 0.291 35 V C -0.570 175.453 176.094 -0.120 0.000 1.024 35 V CA -1.057 61.262 62.300 0.032 0.000 0.861 35 V CB 1.363 33.186 31.823 0.000 0.000 0.985 35 V HN 0.634 nan 8.190 nan 0.000 0.436 36 L N 4.796 125.764 121.223 -0.425 0.000 2.287 36 L HA 0.563 4.932 4.340 0.048 0.000 0.287 36 L C -0.527 176.040 176.870 -0.506 0.000 1.022 36 L CA 0.096 54.497 54.840 -0.732 0.000 0.814 36 L CB 1.044 42.243 42.059 -1.432 0.000 1.217 36 L HN 0.775 nan 8.230 nan 0.000 0.420 37 H N 5.287 123.941 119.070 -0.694 0.000 2.646 37 H HA 0.605 5.190 4.556 0.048 0.000 0.328 37 H C -1.082 173.909 175.328 -0.562 0.000 0.998 37 H CA -0.843 54.789 56.048 -0.694 0.000 1.225 37 H CB 1.118 30.218 29.762 -1.103 0.000 1.457 37 H HN 0.635 nan 8.280 nan 0.000 0.505 38 I N 4.044 124.554 120.570 -0.100 0.000 2.530 38 I HA 0.213 4.412 4.170 0.048 0.000 0.297 38 I C -0.690 175.381 176.117 -0.077 0.000 1.011 38 I CA -0.661 60.556 61.300 -0.138 0.000 1.107 38 I CB 1.926 39.848 38.000 -0.130 0.000 1.285 38 I HN 0.576 nan 8.210 nan 0.000 0.436 39 D N 4.368 124.711 120.400 -0.096 0.000 2.757 39 D HA 0.168 4.837 4.640 0.048 0.000 0.249 39 D C 0.436 176.733 176.300 -0.004 0.000 1.168 39 D CA -0.552 53.428 54.000 -0.032 0.000 0.870 39 D CB 2.082 42.781 40.800 -0.169 0.000 1.411 39 D HN 0.619 nan 8.370 nan 0.000 0.525 40 K N 1.759 122.217 120.400 0.096 0.000 2.442 40 K HA -0.030 4.319 4.320 0.048 0.000 0.198 40 K C 0.342 176.917 176.600 -0.041 0.000 1.042 40 K CA 0.646 56.949 56.287 0.025 0.000 0.958 40 K CB 0.326 32.828 32.500 0.004 0.000 0.766 40 K HN 0.361 nan 8.250 nan 0.000 0.474 41 Q N 1.430 121.174 119.800 -0.094 0.000 2.205 41 Q HA 0.047 4.416 4.340 0.048 0.000 0.249 41 Q C -0.288 175.600 176.000 -0.186 0.000 0.948 41 Q CA -0.484 55.221 55.803 -0.163 0.000 0.895 41 Q CB 1.387 29.930 28.738 -0.325 0.000 1.249 41 Q HN 0.256 nan 8.270 nan 0.000 0.458 42 D N 0.010 120.365 120.400 -0.074 0.000 2.319 42 D HA -0.050 4.618 4.640 0.048 0.000 0.230 42 D C -0.078 176.261 176.300 0.064 0.000 1.094 42 D CA 0.357 54.361 54.000 0.008 0.000 0.856 42 D CB 0.070 40.919 40.800 0.081 0.000 0.915 42 D HN 0.568 nan 8.370 nan 0.000 0.517 43 H N -3.130 115.910 119.070 -0.050 0.000 3.017 43 H HA 0.331 4.917 4.556 0.050 0.000 0.346 43 H C -1.389 173.920 175.328 -0.033 0.000 1.286 43 H CA -0.981 55.068 56.048 0.001 0.000 1.120 43 H CB -0.101 29.689 29.762 0.047 0.000 1.860 43 H HN -0.170 nan 8.280 nan 0.000 0.542 44 Y N -0.481 119.852 120.300 0.056 0.000 2.316 44 Y HA 0.428 5.007 4.550 0.047 0.000 0.324 44 Y C 1.561 177.522 175.900 0.102 0.000 1.267 44 Y CA 1.621 59.731 58.100 0.016 0.000 1.311 44 Y CB 1.469 39.930 38.460 0.001 0.000 1.267 44 Y HN 1.050 nan 8.280 nan 0.000 0.516 45 G N -0.233 108.722 108.800 0.259 0.000 2.545 45 G HA2 0.085 4.074 3.960 0.048 0.000 0.195 45 G HA3 0.085 4.074 3.960 0.048 0.000 0.195 45 G C 0.697 175.729 174.900 0.220 0.000 1.009 45 G CA -0.037 45.203 45.100 0.233 0.000 0.703 45 G HN 1.616 nan 8.290 nan 0.000 0.479 46 G N 0.617 109.521 108.800 0.173 0.000 2.574 46 G HA2 -0.273 3.716 3.960 0.048 0.000 0.286 46 G HA3 -0.273 3.716 3.960 0.048 0.000 0.286 46 G C 0.771 175.814 174.900 0.239 0.000 1.212 46 G CA 1.053 46.272 45.100 0.199 0.000 0.979 46 G HN 0.926 nan 8.290 nan 0.000 0.557 47 E N 0.882 121.265 120.200 0.304 0.000 2.347 47 E HA 0.203 4.582 4.350 0.048 0.000 0.196 47 E C 2.012 178.789 176.600 0.295 0.000 1.008 47 E CA 1.213 57.794 56.400 0.302 0.000 0.852 47 E CB -0.114 29.783 29.700 0.328 0.000 0.783 47 E HN 1.074 nan 8.360 nan 0.000 0.505 48 A N 0.650 123.629 122.820 0.265 0.000 2.701 48 A HA 0.564 4.913 4.320 0.048 0.000 0.297 48 A C 0.635 178.295 177.584 0.126 0.000 1.197 48 A CA -0.016 52.096 52.037 0.126 0.000 0.963 48 A CB 0.052 18.972 19.000 -0.133 0.000 1.175 48 A HN 0.095 nan 8.150 nan 0.000 0.531 49 A N 0.103 123.027 122.820 0.175 0.000 2.346 49 A HA 0.627 4.976 4.320 0.048 0.000 0.252 49 A C 0.493 178.158 177.584 0.134 0.000 1.089 49 A CA -0.050 52.094 52.037 0.178 0.000 0.797 49 A CB 0.191 19.349 19.000 0.265 0.000 1.047 49 A HN 0.475 nan 8.150 nan 0.000 0.494 50 S N -0.475 115.296 115.700 0.119 0.000 2.462 50 S HA 0.562 5.061 4.470 0.048 0.000 0.294 50 S C -0.040 174.599 174.600 0.064 0.000 1.144 50 S CA -0.296 57.963 58.200 0.098 0.000 1.088 50 S CB 1.090 64.356 63.200 0.111 0.000 1.009 50 S HN 1.379 nan 8.310 nan 0.000 0.484 51 V N 0.194 120.131 119.914 0.039 0.000 3.126 51 V HA 0.852 5.001 4.120 0.048 0.000 0.314 51 V C 0.272 176.372 176.094 0.010 0.000 1.138 51 V CA -1.076 61.212 62.300 -0.021 0.000 1.034 51 V CB 1.218 32.991 31.823 -0.083 0.000 1.075 51 V HN 0.854 nan 8.190 nan 0.000 0.442 52 T N -0.219 114.326 114.554 -0.016 0.000 2.828 52 T HA 0.310 4.689 4.350 0.048 0.000 0.290 52 T C 0.929 175.576 174.700 -0.088 0.000 1.019 52 T CA 0.309 62.420 62.100 0.020 0.000 1.031 52 T CB 1.017 69.893 68.868 0.014 0.000 1.001 52 T HN 0.966 nan 8.240 nan 0.000 0.531 53 L N 1.791 122.914 121.223 -0.168 0.000 2.042 53 L HA -0.066 4.303 4.340 0.048 0.000 0.210 53 L C 2.775 179.542 176.870 -0.171 0.000 1.076 53 L CA 2.572 57.157 54.840 -0.425 0.000 0.749 53 L CB -1.349 40.174 42.059 -0.894 0.000 0.893 53 L HN 0.980 nan 8.230 nan 0.000 0.432 54 S N -1.732 113.915 115.700 -0.089 0.000 2.383 54 S HA -0.248 4.251 4.470 0.048 0.000 0.227 54 S C 1.911 176.515 174.600 0.007 0.000 1.026 54 S CA 1.093 59.290 58.200 -0.005 0.000 0.981 54 S CB -0.644 62.533 63.200 -0.038 0.000 0.818 54 S HN 0.605 nan 8.310 nan 0.000 0.472 55 Q N 1.071 120.834 119.800 -0.062 0.000 2.135 55 Q HA 0.044 4.412 4.340 0.048 0.000 0.204 55 Q C 2.218 178.137 176.000 -0.136 0.000 0.981 55 Q CA 1.657 57.402 55.803 -0.097 0.000 0.856 55 Q CB -0.582 28.078 28.738 -0.130 0.000 0.902 55 Q HN 0.562 nan 8.270 nan 0.000 0.425 56 L N -1.001 120.101 121.223 -0.201 0.000 2.042 56 L HA -0.238 4.131 4.340 0.048 0.000 0.210 56 L C 2.016 178.799 176.870 -0.145 0.000 1.076 56 L CA 1.351 55.996 54.840 -0.325 0.000 0.749 56 L CB -0.491 40.979 42.059 -0.982 0.000 0.893 56 L HN 0.301 nan 8.230 nan 0.000 0.432 57 Y N 0.358 120.634 120.300 -0.040 0.000 2.181 57 Y HA -0.261 4.304 4.550 0.025 0.000 0.288 57 Y C 2.608 178.533 175.900 0.040 0.000 1.146 57 Y CA 1.498 59.672 58.100 0.123 0.000 1.164 57 Y CB -0.301 38.205 38.460 0.077 0.000 0.982 57 Y HN 0.193 nan 8.280 nan 0.000 0.515 58 E N 0.238 120.498 120.200 0.100 0.000 2.049 58 E HA -0.254 4.125 4.350 0.048 0.000 0.198 58 E C 2.046 178.596 176.600 -0.084 0.000 1.007 58 E CA 1.773 58.176 56.400 0.004 0.000 0.809 58 E CB -0.183 29.496 29.700 -0.036 0.000 0.749 58 E HN 0.464 nan 8.360 nan 0.000 0.450 59 K N -0.484 119.772 120.400 -0.239 0.000 2.103 59 K HA -0.057 4.292 4.320 0.048 0.000 0.204 59 K C 1.436 177.708 176.600 -0.546 0.000 1.052 59 K CA 1.017 56.984 56.287 -0.534 0.000 0.945 59 K CB 0.103 31.997 32.500 -1.010 0.000 0.722 59 K HN 0.104 nan 8.250 nan 0.000 0.443 60 F N 0.274 120.262 119.950 0.063 0.000 2.728 60 F HA 0.229 4.780 4.527 0.041 0.000 0.314 60 F C 0.337 176.183 175.800 0.077 0.000 1.094 60 F CA -0.251 57.802 58.000 0.088 0.000 1.217 60 F CB 0.553 39.642 39.000 0.148 0.000 1.056 60 F HN -0.354 nan 8.300 nan 0.000 0.577 61 K N 0.518 121.046 120.400 0.214 0.000 2.267 61 K HA 0.557 4.906 4.320 0.048 0.000 0.246 61 K C 1.089 177.770 176.600 0.136 0.000 0.954 61 K CA 0.207 56.596 56.287 0.170 0.000 0.824 61 K CB 1.099 33.736 32.500 0.228 0.000 1.167 61 K HN 0.054 nan 8.250 nan 0.000 0.431 62 Q N 1.770 121.635 119.800 0.109 0.000 2.020 62 Q HA -0.127 4.242 4.340 0.048 0.000 0.202 62 Q C 0.820 176.866 176.000 0.078 0.000 0.982 62 Q CA 1.851 57.701 55.803 0.079 0.000 0.838 62 Q CB -0.781 27.993 28.738 0.061 0.000 0.899 62 Q HN 0.803 nan 8.270 nan 0.000 0.423 63 N N -0.050 118.707 118.700 0.095 0.000 2.381 63 N HA 0.534 5.303 4.740 0.048 0.000 0.294 63 N C -3.091 172.490 175.510 0.119 0.000 1.216 63 N CA -1.829 51.270 53.050 0.081 0.000 0.803 63 N CB 1.615 40.133 38.487 0.051 0.000 1.372 63 N HN 0.051 nan 8.380 nan 0.000 0.500 64 P HA 0.279 nan 4.420 nan 0.000 0.275 64 P C -0.292 176.954 177.300 -0.089 0.000 1.270 64 P CA -0.472 62.633 63.100 0.008 0.000 0.791 64 P CB 0.796 32.479 31.700 -0.028 0.000 1.089 65 I N -0.458 119.930 120.570 -0.304 0.000 2.525 65 I HA 0.271 4.470 4.170 0.048 0.000 0.301 65 I C 0.306 176.318 176.117 -0.176 0.000 0.992 65 I CA -0.799 60.321 61.300 -0.299 0.000 1.162 65 I CB 1.497 39.114 38.000 -0.638 0.000 1.332 65 I HN 0.432 nan 8.210 nan 0.000 0.458 66 S N 6.412 122.054 115.700 -0.096 0.000 2.573 66 S HA 0.028 4.527 4.470 0.048 0.000 0.277 66 S C 1.111 175.675 174.600 -0.060 0.000 1.346 66 S CA -0.206 57.958 58.200 -0.060 0.000 1.034 66 S CB 1.139 64.318 63.200 -0.034 0.000 0.879 66 S HN 0.856 nan 8.310 nan 0.000 0.528 67 K N 1.728 122.104 120.400 -0.040 0.000 2.063 67 K HA -0.199 4.150 4.320 0.048 0.000 0.208 67 K C 2.098 178.690 176.600 -0.013 0.000 1.048 67 K CA 2.109 58.380 56.287 -0.026 0.000 0.928 67 K CB -0.501 31.990 32.500 -0.014 0.000 0.713 67 K HN 0.969 nan 8.250 nan 0.000 0.442 68 E N -0.139 120.053 120.200 -0.013 0.000 2.208 68 E HA -0.185 4.194 4.350 0.048 0.000 0.193 68 E C 1.846 178.437 176.600 -0.016 0.000 0.988 68 E CA 0.838 57.233 56.400 -0.008 0.000 0.828 68 E CB -0.138 29.558 29.700 -0.007 0.000 0.763 68 E HN 0.397 nan 8.360 nan 0.000 0.478 69 E N 1.485 121.671 120.200 -0.022 0.000 2.046 69 E HA -0.211 4.168 4.350 0.048 0.000 0.190 69 E C 2.339 178.921 176.600 -0.030 0.000 0.982 69 E CA 1.336 57.717 56.400 -0.030 0.000 0.800 69 E CB 0.033 29.722 29.700 -0.018 0.000 0.756 69 E HN 0.300 nan 8.360 nan 0.000 0.449 70 R N 0.757 121.267 120.500 0.018 0.000 2.092 70 R HA -0.092 4.277 4.340 0.048 0.000 0.231 70 R C 2.030 178.396 176.300 0.109 0.000 1.119 70 R CA 1.813 57.995 56.100 0.136 0.000 0.970 70 R CB -0.369 29.955 30.300 0.040 0.000 0.864 70 R HN 0.128 nan 8.270 nan 0.000 0.440 71 E N 0.384 120.614 120.200 0.050 0.000 2.047 71 E HA -0.100 4.279 4.350 0.048 0.000 0.191 71 E C 1.557 178.183 176.600 0.045 0.000 0.987 71 E CA 1.575 58.012 56.400 0.062 0.000 0.799 71 E CB 0.055 29.779 29.700 0.040 0.000 0.752 71 E HN 0.451 nan 8.360 nan 0.000 0.449 72 S N 0.117 115.813 115.700 -0.006 0.000 2.406 72 S HA -0.045 4.454 4.470 0.048 0.000 0.228 72 S C 1.652 176.209 174.600 -0.072 0.000 1.020 72 S CA 0.815 59.000 58.200 -0.024 0.000 0.965 72 S CB 0.048 63.226 63.200 -0.036 0.000 0.798 72 S HN 0.177 nan 8.310 nan 0.000 0.488 73 K N -0.466 119.800 120.400 -0.223 0.000 2.242 73 K HA 0.209 4.558 4.320 0.048 0.000 0.200 73 K C 0.617 176.919 176.600 -0.496 0.000 1.050 73 K CA 0.746 56.711 56.287 -0.536 0.000 0.981 73 K CB 0.136 31.960 32.500 -1.127 0.000 0.795 73 K HN 0.362 nan 8.250 nan 0.000 0.477 74 F N -0.357 119.700 119.950 0.177 0.000 2.817 74 F HA 0.248 4.780 4.527 0.008 0.000 0.333 74 F C 1.119 177.166 175.800 0.411 0.000 1.085 74 F CA -0.171 57.950 58.000 0.201 0.000 1.170 74 F CB 1.133 40.038 39.000 -0.159 0.000 1.066 74 F HN 0.099 nan 8.300 nan 0.000 0.564 75 G N 1.383 110.419 108.800 0.393 0.000 2.539 75 G HA2 -0.226 3.763 3.960 0.048 0.000 0.256 75 G HA3 -0.226 3.763 3.960 0.048 0.000 0.256 75 G C -0.480 174.616 174.900 0.327 0.000 1.233 75 G CA -0.727 44.569 45.100 0.327 0.000 0.936 75 G HN 0.008 nan 8.290 nan 0.000 0.571 76 K N 0.910 121.486 120.400 0.294 0.000 2.205 76 K HA 0.301 4.650 4.320 0.048 0.000 0.279 76 K C 0.936 177.744 176.600 0.346 0.000 1.027 76 K CA -0.396 56.034 56.287 0.239 0.000 0.932 76 K CB 1.281 33.874 32.500 0.155 0.000 1.032 76 K HN 0.494 nan 8.250 nan 0.000 0.466 77 D N 2.292 122.837 120.400 0.243 0.000 2.221 77 D HA -0.169 4.500 4.640 0.048 0.000 0.204 77 D C 1.684 178.139 176.300 0.258 0.000 0.982 77 D CA 1.070 55.210 54.000 0.233 0.000 0.857 77 D CB 0.350 41.206 40.800 0.094 0.000 0.934 77 D HN 0.547 nan 8.370 nan 0.000 0.475 78 R N 0.091 120.704 120.500 0.189 0.000 2.189 78 R HA -0.064 4.305 4.340 0.048 0.000 0.223 78 R C 0.759 177.144 176.300 0.141 0.000 1.092 78 R CA 1.096 57.279 56.100 0.139 0.000 0.989 78 R CB -0.154 30.202 30.300 0.094 0.000 0.876 78 R HN -0.041 nan 8.270 nan 0.000 0.457 79 D N -0.065 120.422 120.400 0.145 0.000 2.355 79 D HA -0.010 4.659 4.640 0.048 0.000 0.218 79 D C -0.605 175.587 176.300 -0.179 0.000 1.004 79 D CA 0.629 54.609 54.000 -0.034 0.000 0.880 79 D CB 0.022 40.742 40.800 -0.135 0.000 0.911 79 D HN 0.242 nan 8.370 nan 0.000 0.528 80 W N 1.538 122.864 121.300 0.043 0.000 2.329 80 W HA 0.390 5.091 4.660 0.069 0.000 0.312 80 W C 0.104 176.637 176.519 0.024 0.000 1.054 80 W CA -0.691 56.664 57.345 0.015 0.000 1.245 80 W CB 0.766 30.209 29.460 -0.028 0.000 1.255 80 W HN -0.311 nan 8.180 nan 0.000 0.436 81 N N 3.512 122.333 118.700 0.202 0.000 2.716 81 N HA 0.225 4.994 4.740 0.048 0.000 0.253 81 N C -1.555 174.051 175.510 0.160 0.000 1.170 81 N CA -0.318 52.831 53.050 0.165 0.000 0.807 81 N CB 1.784 40.370 38.487 0.165 0.000 1.183 81 N HN 0.054 nan 8.380 nan 0.000 0.524 82 V N 1.613 121.614 119.914 0.144 0.000 2.350 82 V HA 0.149 4.297 4.120 0.048 0.000 0.276 82 V C 0.143 176.291 176.094 0.090 0.000 1.028 82 V CA -0.848 61.523 62.300 0.119 0.000 0.860 82 V CB 1.358 33.228 31.823 0.078 0.000 0.990 82 V HN 0.376 nan 8.190 nan 0.000 0.453 83 D N 4.302 124.763 120.400 0.102 0.000 2.487 83 D HA 0.061 4.730 4.640 0.048 0.000 0.243 83 D C 1.043 177.383 176.300 0.066 0.000 1.154 83 D CA 0.273 54.326 54.000 0.089 0.000 0.876 83 D CB 1.592 42.442 40.800 0.083 0.000 1.161 83 D HN 0.369 nan 8.370 nan 0.000 0.478 84 L N 2.047 123.325 121.223 0.093 0.000 2.179 84 L HA 0.093 4.462 4.340 0.048 0.000 0.208 84 L C 0.930 177.851 176.870 0.084 0.000 1.096 84 L CA 0.773 55.688 54.840 0.125 0.000 0.779 84 L CB 0.015 42.182 42.059 0.179 0.000 0.922 84 L HN 0.280 nan 8.230 nan 0.000 0.443 85 I N 1.233 121.836 120.570 0.054 0.000 2.410 85 I HA 0.267 4.466 4.170 0.048 0.000 0.286 85 I C -2.381 173.684 176.117 -0.086 0.000 1.009 85 I CA -1.957 59.346 61.300 0.005 0.000 1.111 85 I CB 2.014 40.043 38.000 0.049 0.000 1.262 85 I HN -0.207 nan 8.210 nan 0.000 0.443 86 P HA 0.262 nan 4.420 nan 0.000 0.276 86 P C -1.122 175.924 177.300 -0.423 0.000 1.243 86 P CA -0.297 62.639 63.100 -0.273 0.000 0.768 86 P CB 0.984 32.521 31.700 -0.272 0.000 0.856 87 K N 3.095 123.162 120.400 -0.555 0.000 2.542 87 K HA 0.451 4.800 4.320 0.048 0.000 0.259 87 K C -0.640 175.584 176.600 -0.626 0.000 0.932 87 K CA -0.462 55.388 56.287 -0.730 0.000 0.820 87 K CB 1.855 33.628 32.500 -1.211 0.000 1.345 87 K HN 0.350 nan 8.250 nan 0.000 0.432 88 F N 0.803 120.567 119.950 -0.310 0.000 2.518 88 F HA 0.515 5.071 4.527 0.048 0.000 0.338 88 F C 0.158 175.976 175.800 0.031 0.000 1.065 88 F CA -1.449 56.477 58.000 -0.123 0.000 1.012 88 F CB 0.989 39.755 39.000 -0.389 0.000 1.297 88 F HN 0.096 nan 8.300 nan 0.000 0.489 89 L N 2.382 123.858 121.223 0.421 0.000 2.295 89 L HA 0.343 4.712 4.340 0.048 0.000 0.285 89 L C -0.216 176.827 176.870 0.288 0.000 1.035 89 L CA -0.491 54.551 54.840 0.338 0.000 0.806 89 L CB 0.941 43.150 42.059 0.250 0.000 1.214 89 L HN 0.385 nan 8.230 nan 0.000 0.426 90 M N 2.068 121.767 119.600 0.164 0.000 2.252 90 M HA 0.089 4.598 4.480 0.048 0.000 0.348 90 M C 1.292 177.577 176.300 -0.026 0.000 1.334 90 M CA 0.153 55.456 55.300 0.005 0.000 1.071 90 M CB 0.689 33.178 32.600 -0.185 0.000 1.763 90 M HN 0.840 nan 8.290 nan 0.000 0.452 91 A N 3.526 126.308 122.820 -0.063 0.000 2.015 91 A HA -0.108 4.241 4.320 0.048 0.000 0.219 91 A C 1.591 179.133 177.584 -0.070 0.000 1.163 91 A CA 1.519 53.545 52.037 -0.018 0.000 0.646 91 A CB -0.372 18.635 19.000 0.012 0.000 0.806 91 A HN 0.918 nan 8.150 nan 0.000 0.448 92 N N -0.470 118.155 118.700 -0.125 0.000 2.235 92 N HA 0.137 4.906 4.740 0.048 0.000 0.231 92 N C 0.659 176.111 175.510 -0.096 0.000 1.177 92 N CA 0.272 53.248 53.050 -0.123 0.000 0.874 92 N CB 0.270 38.663 38.487 -0.156 0.000 1.097 92 N HN 0.377 nan 8.380 nan 0.000 0.518 93 G N 0.240 108.990 108.800 -0.084 0.000 2.616 93 G HA2 0.044 4.033 3.960 0.048 0.000 0.268 93 G HA3 0.044 4.033 3.960 0.048 0.000 0.268 93 G C 0.793 175.676 174.900 -0.029 0.000 1.213 93 G CA -0.183 44.877 45.100 -0.068 0.000 0.926 93 G HN 0.204 nan 8.290 nan 0.000 0.523 94 E N -0.465 119.726 120.200 -0.014 0.000 2.208 94 E HA -0.105 4.274 4.350 0.048 0.000 0.193 94 E C 2.442 179.047 176.600 0.010 0.000 0.988 94 E CA 0.220 56.617 56.400 -0.005 0.000 0.828 94 E CB -0.096 29.598 29.700 -0.009 0.000 0.763 94 E HN 0.327 nan 8.360 nan 0.000 0.478 95 L N 1.475 122.713 121.223 0.026 0.000 2.056 95 L HA -0.152 4.217 4.340 0.048 0.000 0.207 95 L C 2.478 179.380 176.870 0.054 0.000 1.078 95 L CA 2.326 57.186 54.840 0.034 0.000 0.749 95 L CB -1.123 40.958 42.059 0.036 0.000 0.901 95 L HN 0.185 nan 8.230 nan 0.000 0.433 96 T N -2.787 111.775 114.554 0.013 0.000 2.720 96 T HA -0.234 4.145 4.350 0.048 0.000 0.268 96 T C 1.882 176.600 174.700 0.031 0.000 1.037 96 T CA 1.559 63.643 62.100 -0.026 0.000 1.144 96 T CB -0.866 67.962 68.868 -0.067 0.000 0.864 96 T HN 0.385 nan 8.240 nan 0.000 0.444 97 N N 1.483 120.214 118.700 0.051 0.000 2.104 97 N HA -0.014 4.755 4.740 0.048 0.000 0.190 97 N C 1.736 177.363 175.510 0.196 0.000 1.024 97 N CA 1.420 54.542 53.050 0.120 0.000 0.853 97 N CB -0.570 37.960 38.487 0.073 0.000 1.008 97 N HN 0.583 nan 8.380 nan 0.000 0.424 98 I N -0.116 120.530 120.570 0.126 0.000 2.252 98 I HA -0.207 3.992 4.170 0.048 0.000 0.245 98 I C 1.945 178.210 176.117 0.247 0.000 1.102 98 I CA 0.588 61.985 61.300 0.163 0.000 1.385 98 I CB -0.186 37.879 38.000 0.108 0.000 1.064 98 I HN 0.149 nan 8.210 nan 0.000 0.414 99 L N 0.206 121.563 121.223 0.223 0.000 2.042 99 L HA -0.235 4.134 4.340 0.048 0.000 0.210 99 L C 2.505 179.401 176.870 0.044 0.000 1.076 99 L CA 1.111 56.029 54.840 0.129 0.000 0.749 99 L CB -0.491 41.630 42.059 0.104 0.000 0.893 99 L HN 0.223 nan 8.230 nan 0.000 0.432 100 I N -0.607 119.991 120.570 0.046 0.000 2.163 100 I HA -0.275 3.924 4.170 0.048 0.000 0.240 100 I C 2.493 178.576 176.117 -0.057 0.000 1.081 100 I CA 1.789 63.071 61.300 -0.029 0.000 1.353 100 I CB -1.313 36.647 38.000 -0.067 0.000 1.054 100 I HN 0.288 nan 8.210 nan 0.000 0.407 101 H N 0.462 119.530 119.070 -0.002 0.000 2.389 101 H HA -0.094 4.491 4.556 0.048 0.000 0.299 101 H C 2.110 177.433 175.328 -0.008 0.000 1.081 101 H CA 2.111 58.155 56.048 -0.007 0.000 1.345 101 H CB -0.052 29.706 29.762 -0.007 0.000 1.393 101 H HN 0.405 nan 8.280 nan 0.000 0.520 102 T N -3.171 111.455 114.554 0.120 0.000 3.081 102 T HA 0.023 4.402 4.350 0.048 0.000 0.250 102 T C 0.625 175.315 174.700 -0.017 0.000 1.100 102 T CA 0.624 62.759 62.100 0.058 0.000 1.038 102 T CB 0.148 69.085 68.868 0.116 0.000 0.962 102 T HN 0.261 nan 8.240 nan 0.000 0.516 103 D N -0.336 120.032 120.400 -0.053 0.000 2.945 103 D HA -0.133 4.536 4.640 0.048 0.000 0.225 103 D C 0.800 176.950 176.300 -0.250 0.000 1.158 103 D CA 0.618 54.543 54.000 -0.125 0.000 0.805 103 D CB -1.777 38.962 40.800 -0.102 0.000 1.098 103 D HN 0.379 nan 8.370 nan 0.000 0.426 104 V N -0.101 119.661 119.914 -0.254 0.000 2.970 104 V HA -0.188 3.961 4.120 0.048 0.000 0.260 104 V C 2.637 178.573 176.094 -0.263 0.000 1.100 104 V CA 2.013 64.105 62.300 -0.347 0.000 1.122 104 V CB -0.667 30.744 31.823 -0.687 0.000 0.721 104 V HN 0.629 nan 8.190 nan 0.000 0.483 105 T N -0.891 113.573 114.554 -0.151 0.000 2.848 105 T HA -0.337 4.042 4.350 0.048 0.000 0.269 105 T C 1.873 176.483 174.700 -0.151 0.000 1.081 105 T CA 1.719 63.794 62.100 -0.041 0.000 1.125 105 T CB -0.537 68.322 68.868 -0.015 0.000 0.848 105 T HN 0.516 nan 8.240 nan 0.000 0.503 106 R N 0.095 120.375 120.500 -0.366 0.000 2.148 106 R HA -0.031 4.338 4.340 0.048 0.000 0.227 106 R C 1.256 177.301 176.300 -0.426 0.000 1.103 106 R CA 1.145 56.957 56.100 -0.480 0.000 0.983 106 R CB -0.184 29.664 30.300 -0.753 0.000 0.874 106 R HN 0.664 nan 8.270 nan 0.000 0.451 107 Y N -1.057 119.177 120.300 -0.111 0.000 2.467 107 Y HA 0.271 4.850 4.550 0.048 0.000 0.250 107 Y C -0.226 175.583 175.900 -0.153 0.000 1.155 107 Y CA -0.835 57.182 58.100 -0.138 0.000 1.249 107 Y CB 1.309 39.665 38.460 -0.174 0.000 1.146 107 Y HN -0.220 nan 8.280 nan 0.000 0.524 108 V N 0.550 120.430 119.914 -0.057 0.000 2.668 108 V HA 0.245 4.394 4.120 0.048 0.000 0.304 108 V C -1.041 174.882 176.094 -0.286 0.000 1.071 108 V CA -1.261 60.917 62.300 -0.204 0.000 0.894 108 V CB 2.140 33.789 31.823 -0.290 0.000 1.008 108 V HN -0.010 nan 8.190 nan 0.000 0.425 109 D N 2.750 122.956 120.400 -0.324 0.000 2.217 109 D HA 0.702 5.371 4.640 0.048 0.000 0.248 109 D C -0.993 174.998 176.300 -0.515 0.000 1.008 109 D CA 0.029 53.878 54.000 -0.252 0.000 0.914 109 D CB 2.348 43.096 40.800 -0.087 0.000 1.182 109 D HN 0.295 nan 8.370 nan 0.000 0.451 110 F N 0.139 120.082 119.950 -0.011 0.000 2.588 110 F HA 0.421 4.977 4.527 0.049 0.000 0.314 110 F C 0.534 176.337 175.800 0.007 0.000 1.069 110 F CA -0.808 57.195 58.000 0.004 0.000 0.931 110 F CB 2.096 41.086 39.000 -0.016 0.000 1.260 110 F HN -0.153 nan 8.300 nan 0.000 0.465 111 K N 0.788 121.353 120.400 0.275 0.000 2.395 111 K HA 0.442 4.791 4.320 0.048 0.000 0.247 111 K C -1.274 175.435 176.600 0.180 0.000 0.973 111 K CA -1.153 55.243 56.287 0.181 0.000 0.828 111 K CB 2.361 34.974 32.500 0.188 0.000 1.272 111 K HN 0.584 nan 8.250 nan 0.000 0.439 112 Q N 1.181 121.034 119.800 0.088 0.000 2.286 112 Q HA 0.193 4.562 4.340 0.048 0.000 0.257 112 Q C -0.327 175.715 176.000 0.070 0.000 0.941 112 Q CA -0.557 55.282 55.803 0.059 0.000 0.912 112 Q CB 1.208 29.958 28.738 0.020 0.000 1.192 112 Q HN 0.235 nan 8.270 nan 0.000 0.410 113 V N 2.767 122.675 119.914 -0.011 0.000 2.599 113 V HA -0.119 4.030 4.120 0.048 0.000 0.300 113 V C 1.105 177.201 176.094 0.002 0.000 1.034 113 V CA 0.616 62.854 62.300 -0.103 0.000 1.115 113 V CB 1.164 32.748 31.823 -0.398 0.000 0.934 113 V HN 0.931 nan 8.190 nan 0.000 0.485 114 S N 2.871 118.604 115.700 0.055 0.000 2.382 114 S HA 0.103 4.602 4.470 0.048 0.000 0.228 114 S C 0.780 175.447 174.600 0.110 0.000 1.027 114 S CA 1.027 59.286 58.200 0.098 0.000 0.991 114 S CB -0.048 63.236 63.200 0.141 0.000 0.823 114 S HN 1.201 nan 8.310 nan 0.000 0.469 115 G N -0.261 108.630 108.800 0.152 0.000 2.441 115 G HA2 0.486 4.475 3.960 0.048 0.000 0.294 115 G HA3 0.486 4.475 3.960 0.048 0.000 0.294 115 G C -1.654 173.388 174.900 0.237 0.000 1.393 115 G CA -0.431 44.752 45.100 0.138 0.000 0.796 115 G HN 0.095 nan 8.290 nan 0.000 0.494 116 S N -1.179 114.621 115.700 0.167 0.000 2.513 116 S HA 0.827 5.326 4.470 0.048 0.000 0.299 116 S C -1.635 173.065 174.600 0.165 0.000 1.087 116 S CA -0.536 57.844 58.200 0.300 0.000 1.012 116 S CB 0.928 64.322 63.200 0.323 0.000 1.044 116 S HN 0.454 nan 8.310 nan 0.000 0.485 117 Y N 1.488 121.924 120.300 0.227 0.000 2.462 117 Y HA 0.652 5.232 4.550 0.050 0.000 0.346 117 Y C -0.149 175.905 175.900 0.257 0.000 0.976 117 Y CA -0.787 57.450 58.100 0.228 0.000 1.044 117 Y CB 1.894 40.466 38.460 0.187 0.000 1.230 117 Y HN 0.439 nan 8.280 nan 0.000 0.455 118 V N 4.711 124.877 119.914 0.421 0.000 2.540 118 V HA 0.481 4.630 4.120 0.048 0.000 0.302 118 V C -1.258 175.098 176.094 0.437 0.000 1.035 118 V CA -1.016 61.513 62.300 0.381 0.000 0.873 118 V CB 1.259 33.269 31.823 0.313 0.000 0.992 118 V HN 0.640 nan 8.190 nan 0.000 0.428 119 F N 6.834 126.923 119.950 0.232 0.000 2.427 119 F HA 0.590 5.146 4.527 0.049 0.000 0.352 119 F C 0.109 176.023 175.800 0.189 0.000 1.100 119 F CA 0.138 58.259 58.000 0.202 0.000 1.191 119 F CB 0.487 39.557 39.000 0.117 0.000 1.128 119 F HN 0.537 nan 8.300 nan 0.000 0.533 120 K N 5.205 125.428 120.400 -0.295 0.000 2.656 120 K HA 0.137 4.486 4.320 0.048 0.000 0.253 120 K C -1.058 175.348 176.600 -0.322 0.000 1.002 120 K CA -0.550 55.626 56.287 -0.184 0.000 0.880 120 K CB 0.944 33.408 32.500 -0.059 0.000 1.232 120 K HN 0.628 nan 8.250 nan 0.000 0.456 121 Q N 1.599 121.213 119.800 -0.309 0.000 2.452 121 Q HA -0.230 4.139 4.340 0.048 0.000 0.318 121 Q C 0.567 176.405 176.000 -0.270 0.000 1.386 121 Q CA 1.760 57.450 55.803 -0.188 0.000 0.872 121 Q CB -1.762 26.934 28.738 -0.070 0.000 1.151 121 Q HN 1.237 nan 8.270 nan 0.000 0.417 122 G N -1.419 107.031 108.800 -0.584 0.000 2.268 122 G HA2 -0.306 3.683 3.960 0.048 0.000 0.240 122 G HA3 -0.306 3.683 3.960 0.048 0.000 0.240 122 G C 0.151 174.862 174.900 -0.315 0.000 1.010 122 G CA 0.478 45.416 45.100 -0.269 0.000 0.618 122 G HN 0.345 nan 8.290 nan 0.000 0.516 123 K N 0.462 120.591 120.400 -0.453 0.000 2.328 123 K HA 0.718 5.067 4.320 0.048 0.000 0.246 123 K C 0.272 176.713 176.600 -0.265 0.000 0.955 123 K CA -0.759 55.355 56.287 -0.288 0.000 0.817 123 K CB 2.331 34.644 32.500 -0.312 0.000 1.208 123 K HN 0.489 nan 8.250 nan 0.000 0.432 124 I N -1.511 118.978 120.570 -0.135 0.000 2.566 124 I HA 0.491 4.690 4.170 0.048 0.000 0.303 124 I C -1.175 174.894 176.117 -0.080 0.000 0.983 124 I CA -0.764 60.588 61.300 0.086 0.000 1.235 124 I CB 0.644 38.777 38.000 0.222 0.000 1.386 124 I HN 0.443 nan 8.210 nan 0.000 0.494 125 Y N 2.406 122.870 120.300 0.274 0.000 2.421 125 Y HA 0.382 4.962 4.550 0.049 0.000 0.339 125 Y C -0.154 175.786 175.900 0.067 0.000 0.996 125 Y CA -0.917 57.292 58.100 0.182 0.000 1.046 125 Y CB 1.870 40.383 38.460 0.089 0.000 1.226 125 Y HN 0.526 nan 8.280 nan 0.000 0.445 126 K N 2.838 123.184 120.400 -0.089 0.000 2.412 126 K HA 0.235 4.584 4.320 0.048 0.000 0.284 126 K C -0.655 175.863 176.600 -0.137 0.000 1.046 126 K CA -0.162 55.748 56.287 -0.628 0.000 0.999 126 K CB 0.460 32.578 32.500 -0.638 0.000 0.941 126 K HN 0.541 nan 8.250 nan 0.000 0.474 127 V N 7.931 127.809 119.914 -0.059 0.000 2.493 127 V HA 0.016 4.165 4.120 0.048 0.000 0.292 127 V C -1.987 174.163 176.094 0.094 0.000 1.016 127 V CA -1.215 61.180 62.300 0.158 0.000 1.097 127 V CB 0.335 32.273 31.823 0.192 0.000 0.947 127 V HN 0.794 nan 8.190 nan 0.000 0.479 128 P HA 0.118 nan 4.420 nan 0.000 0.264 128 P C 0.255 177.610 177.300 0.092 0.000 1.193 128 P CA 0.221 63.364 63.100 0.071 0.000 0.763 128 P CB 0.852 32.585 31.700 0.055 0.000 0.810 129 A N 3.272 126.122 122.820 0.049 0.000 2.140 129 A HA 0.144 4.493 4.320 0.048 0.000 0.209 129 A C 0.605 178.206 177.584 0.029 0.000 1.181 129 A CA 0.741 52.802 52.037 0.039 0.000 0.824 129 A CB -0.483 18.523 19.000 0.009 0.000 0.879 129 A HN 0.711 nan 8.150 nan 0.000 0.480 130 N N -3.374 115.343 118.700 0.028 0.000 2.972 130 N HA 0.499 5.268 4.740 0.048 0.000 0.262 130 N C 0.455 175.977 175.510 0.021 0.000 1.478 130 N CA 0.177 53.239 53.050 0.020 0.000 0.841 130 N CB 0.236 38.730 38.487 0.012 0.000 1.512 130 N HN -0.062 nan 8.380 nan 0.000 0.548 131 E N 0.332 120.542 120.200 0.016 0.000 2.051 131 E HA -0.045 4.334 4.350 0.048 0.000 0.192 131 E C 1.553 178.161 176.600 0.012 0.000 0.991 131 E CA 1.998 58.407 56.400 0.015 0.000 0.799 131 E CB -1.207 28.501 29.700 0.013 0.000 0.748 131 E HN 0.580 nan 8.360 nan 0.000 0.449 132 I N 0.733 121.310 120.570 0.012 0.000 2.145 132 I HA -0.325 3.874 4.170 0.048 0.000 0.244 132 I C 2.730 178.854 176.117 0.011 0.000 1.075 132 I CA 2.151 63.458 61.300 0.011 0.000 1.332 132 I CB -0.282 37.725 38.000 0.012 0.000 1.033 132 I HN 0.366 nan 8.210 nan 0.000 0.410 133 E N 0.615 120.822 120.200 0.013 0.000 2.107 133 E HA -0.157 4.222 4.350 0.048 0.000 0.191 133 E C 2.362 178.966 176.600 0.007 0.000 0.982 133 E CA 1.066 57.474 56.400 0.012 0.000 0.809 133 E CB -0.161 29.547 29.700 0.014 0.000 0.756 133 E HN 0.538 nan 8.360 nan 0.000 0.459 134 A N 1.048 123.872 122.820 0.007 0.000 1.933 134 A HA -0.160 4.189 4.320 0.048 0.000 0.218 134 A C 2.114 179.690 177.584 -0.014 0.000 1.175 134 A CA 0.993 53.026 52.037 -0.006 0.000 0.628 134 A CB -0.445 18.558 19.000 0.006 0.000 0.814 134 A HN 0.124 nan 8.150 nan 0.000 0.444 135 I N 0.362 120.931 120.570 -0.003 0.000 2.202 135 I HA -0.223 3.976 4.170 0.048 0.000 0.242 135 I C 2.898 179.012 176.117 -0.005 0.000 1.091 135 I CA 1.607 62.905 61.300 -0.003 0.000 1.368 135 I CB -0.183 37.819 38.000 0.005 0.000 1.058 135 I HN 0.490 nan 8.210 nan 0.000 0.410 136 S N -0.503 115.197 115.700 0.001 0.000 2.423 136 S HA -0.070 4.429 4.470 0.048 0.000 0.231 136 S C 1.382 175.986 174.600 0.006 0.000 1.014 136 S CA 0.330 58.533 58.200 0.006 0.000 0.965 136 S CB -0.551 62.657 63.200 0.013 0.000 0.785 136 S HN 0.337 nan 8.310 nan 0.000 0.495 137 S N 3.374 119.072 115.700 -0.004 0.000 2.563 137 S HA 0.182 4.680 4.470 0.048 0.000 0.294 137 S C -1.780 172.808 174.600 -0.020 0.000 1.279 137 S CA -0.928 57.270 58.200 -0.004 0.000 1.069 137 S CB 0.702 63.879 63.200 -0.039 0.000 0.828 137 S HN 0.312 nan 8.310 nan 0.000 0.497 138 P HA 0.190 nan 4.420 nan 0.000 0.255 138 P C 1.244 178.459 177.300 -0.141 0.000 1.248 138 P CA -0.075 63.023 63.100 -0.004 0.000 0.807 138 P CB 0.115 31.883 31.700 0.112 0.000 1.150 139 L N -0.952 120.128 121.223 -0.239 0.000 2.012 139 L HA -0.061 4.308 4.340 0.048 0.000 0.210 139 L C 1.497 178.156 176.870 -0.351 0.000 1.073 139 L CA 1.498 56.065 54.840 -0.454 0.000 0.748 139 L CB -0.252 41.556 42.059 -0.419 0.000 0.891 139 L HN 0.082 nan 8.230 nan 0.000 0.431 140 M N -3.083 116.357 119.600 -0.267 0.000 2.691 140 M HA 0.595 5.104 4.480 0.048 0.000 0.293 140 M C -0.049 176.168 176.300 -0.138 0.000 1.259 140 M CA -0.724 54.449 55.300 -0.211 0.000 0.827 140 M CB 1.299 33.753 32.600 -0.243 0.000 1.753 140 M HN -0.162 nan 8.290 nan 0.000 0.465 141 G N 0.239 108.976 108.800 -0.105 0.000 2.547 141 G HA2 0.516 4.505 3.960 0.048 0.000 0.291 141 G HA3 0.516 4.505 3.960 0.048 0.000 0.291 141 G C 0.390 175.268 174.900 -0.037 0.000 1.211 141 G CA -0.884 44.168 45.100 -0.080 0.000 0.950 141 G HN 0.825 nan 8.290 nan 0.000 0.504 142 I N -0.764 119.786 120.570 -0.034 0.000 2.208 142 I HA -0.168 4.031 4.170 0.048 0.000 0.245 142 I C 2.323 178.578 176.117 0.230 0.000 1.097 142 I CA 1.373 62.703 61.300 0.051 0.000 1.363 142 I CB -0.199 37.809 38.000 0.014 0.000 1.051 142 I HN 0.480 nan 8.210 nan 0.000 0.413 143 F N 0.564 120.494 119.950 -0.033 0.000 2.206 143 F HA -0.141 4.415 4.527 0.048 0.000 0.298 143 F C 2.543 178.323 175.800 -0.032 0.000 1.090 143 F CA 0.489 58.473 58.000 -0.026 0.000 1.323 143 F CB -0.168 38.818 39.000 -0.024 0.000 1.028 143 F HN 0.078 nan 8.300 nan 0.000 0.492 144 E N 0.739 121.021 120.200 0.137 0.000 2.077 144 E HA -0.221 4.158 4.350 0.048 0.000 0.193 144 E C 1.985 178.585 176.600 -0.001 0.000 0.989 144 E CA 1.167 57.583 56.400 0.026 0.000 0.800 144 E CB -0.083 29.592 29.700 -0.041 0.000 0.746 144 E HN 0.406 nan 8.360 nan 0.000 0.452 145 K N 0.459 120.861 120.400 0.003 0.000 2.057 145 K HA -0.099 4.250 4.320 0.048 0.000 0.206 145 K C 2.232 178.848 176.600 0.027 0.000 1.050 145 K CA 0.854 57.135 56.287 -0.009 0.000 0.935 145 K CB -0.077 32.415 32.500 -0.014 0.000 0.715 145 K HN -0.000 nan 8.250 nan 0.000 0.439 146 R N 0.675 121.207 120.500 0.054 0.000 2.083 146 R HA -0.093 4.276 4.340 0.048 0.000 0.237 146 R C 2.410 178.735 176.300 0.041 0.000 1.137 146 R CA 1.462 57.588 56.100 0.042 0.000 0.951 146 R CB -0.171 30.141 30.300 0.020 0.000 0.851 146 R HN 0.154 nan 8.270 nan 0.000 0.434 147 R N -0.054 120.470 120.500 0.040 0.000 2.092 147 R HA -0.066 4.303 4.340 0.048 0.000 0.231 147 R C 2.303 178.656 176.300 0.089 0.000 1.119 147 R CA 1.266 57.406 56.100 0.067 0.000 0.970 147 R CB -0.194 30.134 30.300 0.048 0.000 0.864 147 R HN 0.254 nan 8.270 nan 0.000 0.440 148 M N 0.634 120.270 119.600 0.061 0.000 2.254 148 M HA -0.146 4.362 4.480 0.048 0.000 0.265 148 M C 2.161 178.543 176.300 0.136 0.000 1.066 148 M CA 1.391 56.754 55.300 0.104 0.000 1.123 148 M CB 0.023 32.658 32.600 0.058 0.000 1.388 148 M HN -0.055 nan 8.290 nan 0.000 0.425 149 K N 0.481 120.930 120.400 0.082 0.000 2.032 149 K HA -0.243 4.106 4.320 0.048 0.000 0.209 149 K C 1.997 178.635 176.600 0.064 0.000 1.048 149 K CA 1.734 58.062 56.287 0.068 0.000 0.927 149 K CB -0.077 32.455 32.500 0.052 0.000 0.712 149 K HN 0.180 nan 8.250 nan 0.000 0.441 150 K N -0.484 119.965 120.400 0.081 0.000 2.097 150 K HA -0.153 4.196 4.320 0.048 0.000 0.205 150 K C 1.985 178.537 176.600 -0.081 0.000 1.050 150 K CA 1.264 57.617 56.287 0.110 0.000 0.938 150 K CB -0.188 32.444 32.500 0.218 0.000 0.718 150 K HN 0.166 nan 8.250 nan 0.000 0.442 151 F N 1.401 121.086 119.950 -0.443 0.000 2.102 151 F HA -0.151 4.404 4.527 0.048 0.000 0.298 151 F C 1.541 177.199 175.800 -0.235 0.000 1.105 151 F CA 1.395 58.887 58.000 -0.847 0.000 1.239 151 F CB -0.158 38.531 39.000 -0.517 0.000 0.991 151 F HN -0.069 nan 8.300 nan 0.000 0.474 152 L N -0.013 121.096 121.223 -0.190 0.000 2.217 152 L HA -0.125 4.244 4.340 0.048 0.000 0.211 152 L C 2.299 179.081 176.870 -0.147 0.000 1.107 152 L CA 1.144 55.857 54.840 -0.211 0.000 0.783 152 L CB -0.724 41.337 42.059 0.004 0.000 0.919 152 L HN 0.202 nan 8.230 nan 0.000 0.442 153 E N -0.571 119.601 120.200 -0.048 0.000 2.110 153 E HA -0.273 4.106 4.350 0.048 0.000 0.193 153 E C 1.887 178.534 176.600 0.078 0.000 0.988 153 E CA 1.484 57.898 56.400 0.023 0.000 0.804 153 E CB -0.149 29.597 29.700 0.077 0.000 0.745 153 E HN 0.553 nan 8.360 nan 0.000 0.458 154 W N 1.355 122.590 121.300 -0.108 0.000 2.409 154 W HA -0.130 4.559 4.660 0.048 0.000 0.299 154 W C 1.663 178.189 176.519 0.013 0.000 1.203 154 W CA 0.758 58.119 57.345 0.026 0.000 1.298 154 W CB -0.048 29.500 29.460 0.147 0.000 1.127 154 W HN -0.085 nan 8.180 nan 0.000 0.528 155 I N 1.387 121.750 120.570 -0.346 0.000 2.194 155 I HA -0.330 3.869 4.170 0.048 0.000 0.246 155 I C 2.569 178.463 176.117 -0.372 0.000 1.093 155 I CA 2.324 63.270 61.300 -0.590 0.000 1.355 155 I CB -1.863 35.765 38.000 -0.620 0.000 1.046 155 I HN 0.274 nan 8.210 nan 0.000 0.413 156 S N -0.123 115.450 115.700 -0.211 0.000 2.458 156 S HA -0.041 4.457 4.470 0.048 0.000 0.223 156 S C 1.899 176.472 174.600 -0.046 0.000 1.019 156 S CA 0.683 58.812 58.200 -0.119 0.000 0.937 156 S CB -0.294 62.853 63.200 -0.087 0.000 0.788 156 S HN 0.515 nan 8.310 nan 0.000 0.511 157 S N -0.396 115.291 115.700 -0.021 0.000 2.524 157 S HA 0.193 4.692 4.470 0.048 0.000 0.216 157 S C 0.385 175.009 174.600 0.040 0.000 0.987 157 S CA -0.692 57.525 58.200 0.027 0.000 0.909 157 S CB -0.910 62.335 63.200 0.074 0.000 0.781 157 S HN 0.601 nan 8.310 nan 0.000 0.521 158 Y N 3.488 123.683 120.300 -0.175 0.000 2.632 158 Y HA 0.293 4.872 4.550 0.049 0.000 0.329 158 Y C -0.095 175.762 175.900 -0.071 0.000 1.174 158 Y CA 0.108 58.088 58.100 -0.200 0.000 1.469 158 Y CB 0.347 38.460 38.460 -0.578 0.000 1.242 158 Y HN 0.063 nan 8.280 nan 0.000 0.540 159 K N 5.743 125.908 120.400 -0.391 0.000 2.376 159 K HA 0.078 4.427 4.320 0.048 0.000 0.257 159 K C 0.378 176.723 176.600 -0.425 0.000 0.939 159 K CA -0.713 55.416 56.287 -0.263 0.000 0.809 159 K CB 2.060 34.490 32.500 -0.117 0.000 1.121 159 K HN 0.687 nan 8.250 nan 0.000 0.425 160 E N 2.106 122.179 120.200 -0.212 0.000 2.049 160 E HA -0.229 4.149 4.350 0.048 0.000 0.198 160 E C 0.488 177.102 176.600 0.023 0.000 1.007 160 E CA 1.961 58.331 56.400 -0.051 0.000 0.809 160 E CB 0.185 29.927 29.700 0.070 0.000 0.749 160 E HN 0.512 nan 8.360 nan 0.000 0.450 161 D N -0.137 120.246 120.400 -0.029 0.000 2.339 161 D HA 0.001 4.670 4.640 0.048 0.000 0.217 161 D C -0.396 175.842 176.300 -0.103 0.000 1.050 161 D CA 0.329 54.302 54.000 -0.044 0.000 0.856 161 D CB 0.093 40.877 40.800 -0.027 0.000 0.922 161 D HN 0.111 nan 8.370 nan 0.000 0.518 162 D N 0.559 120.864 120.400 -0.157 0.000 2.461 162 D HA 0.157 4.826 4.640 0.048 0.000 0.240 162 D C 1.057 177.099 176.300 -0.431 0.000 1.094 162 D CA -0.438 53.437 54.000 -0.208 0.000 0.868 162 D CB 1.029 41.749 40.800 -0.133 0.000 1.062 162 D HN -0.105 nan 8.370 nan 0.000 0.530 163 L N 2.231 123.161 121.223 -0.489 0.000 2.291 163 L HA -0.092 4.277 4.340 0.048 0.000 0.214 163 L C 2.298 178.922 176.870 -0.409 0.000 1.120 163 L CA 0.948 55.348 54.840 -0.734 0.000 0.799 163 L CB -0.180 41.643 42.059 -0.393 0.000 0.925 163 L HN 0.379 nan 8.230 nan 0.000 0.446 164 S N -1.997 113.573 115.700 -0.217 0.000 2.515 164 S HA -0.115 4.383 4.470 0.048 0.000 0.231 164 S C 1.800 176.393 174.600 -0.011 0.000 0.987 164 S CA 0.984 59.134 58.200 -0.083 0.000 0.936 164 S CB -0.671 62.495 63.200 -0.057 0.000 0.766 164 S HN 0.548 nan 8.310 nan 0.000 0.528 165 T N -1.930 112.613 114.554 -0.019 0.000 3.086 165 T HA 0.224 4.603 4.350 0.048 0.000 0.250 165 T C 1.120 176.012 174.700 0.320 0.000 1.074 165 T CA -0.029 62.136 62.100 0.108 0.000 0.988 165 T CB -0.732 68.152 68.868 0.027 0.000 0.988 165 T HN 0.668 nan 8.240 nan 0.000 0.530 166 H N 1.345 120.490 119.070 0.125 0.000 2.548 166 H HA 0.177 4.762 4.556 0.048 0.000 0.265 166 H C 0.565 176.179 175.328 0.477 0.000 0.969 166 H CA -0.119 56.148 56.048 0.365 0.000 1.155 166 H CB 0.077 29.971 29.762 0.220 0.000 1.394 166 H HN 0.427 nan 8.280 nan 0.000 0.570 167 Q N -0.408 119.631 119.800 0.399 0.000 2.435 167 Q HA -0.240 4.129 4.340 0.048 0.000 0.286 167 Q C 1.104 177.162 176.000 0.097 0.000 1.229 167 Q CA 0.297 56.221 55.803 0.202 0.000 0.884 167 Q CB -1.614 27.220 28.738 0.161 0.000 1.245 167 Q HN 0.872 nan 8.270 nan 0.000 0.488 168 G N -0.978 107.911 108.800 0.147 0.000 2.162 168 G HA2 -0.316 3.673 3.960 0.048 0.000 0.260 168 G HA3 -0.316 3.673 3.960 0.048 0.000 0.260 168 G C 0.136 175.101 174.900 0.108 0.000 0.976 168 G CA 0.544 45.700 45.100 0.095 0.000 0.655 168 G HN 0.332 nan 8.290 nan 0.000 0.533 169 L N 0.492 121.825 121.223 0.183 0.000 2.343 169 L HA 0.620 4.989 4.340 0.048 0.000 0.275 169 L C -0.311 176.708 176.870 0.248 0.000 1.056 169 L CA -0.842 54.098 54.840 0.166 0.000 0.804 169 L CB 1.542 43.659 42.059 0.097 0.000 1.203 169 L HN 0.109 nan 8.230 nan 0.000 0.440 170 D N 2.401 122.899 120.400 0.163 0.000 2.505 170 D HA 0.224 4.893 4.640 0.048 0.000 0.250 170 D C 0.801 177.151 176.300 0.084 0.000 1.164 170 D CA -0.417 53.670 54.000 0.145 0.000 0.870 170 D CB 1.794 42.664 40.800 0.115 0.000 1.160 170 D HN 0.424 nan 8.370 nan 0.000 0.549 171 L N 2.342 123.580 121.223 0.024 0.000 2.127 171 L HA -0.152 4.217 4.340 0.048 0.000 0.211 171 L C 1.428 178.308 176.870 0.017 0.000 1.089 171 L CA 1.099 55.916 54.840 -0.039 0.000 0.757 171 L CB -0.047 41.877 42.059 -0.225 0.000 0.899 171 L HN 0.425 nan 8.230 nan 0.000 0.434 172 D N -0.425 119.994 120.400 0.031 0.000 2.277 172 D HA -0.064 4.605 4.640 0.048 0.000 0.209 172 D C 1.942 178.263 176.300 0.035 0.000 0.970 172 D CA 0.853 54.874 54.000 0.036 0.000 0.874 172 D CB 0.321 41.143 40.800 0.037 0.000 0.982 172 D HN 0.286 nan 8.370 nan 0.000 0.504 173 K N 0.083 120.506 120.400 0.039 0.000 2.348 173 K HA 0.117 4.466 4.320 0.048 0.000 0.194 173 K C 0.207 176.821 176.600 0.024 0.000 1.052 173 K CA -0.023 56.282 56.287 0.030 0.000 1.004 173 K CB 0.566 33.087 32.500 0.034 0.000 0.873 173 K HN -0.022 nan 8.250 nan 0.000 0.523 174 N N 1.106 119.826 118.700 0.033 0.000 2.479 174 N HA 0.062 4.831 4.740 0.048 0.000 0.285 174 N C -0.436 175.086 175.510 0.020 0.000 1.075 174 N CA -0.358 52.706 53.050 0.024 0.000 0.967 174 N CB 1.378 39.887 38.487 0.036 0.000 1.137 174 N HN 0.042 nan 8.380 nan 0.000 0.472 175 T N -0.717 113.836 114.554 -0.003 0.000 2.766 175 T HA 0.057 4.436 4.350 0.048 0.000 0.295 175 T C 1.209 175.895 174.700 -0.024 0.000 1.024 175 T CA -0.452 61.637 62.100 -0.018 0.000 1.018 175 T CB 0.695 69.535 68.868 -0.048 0.000 1.002 175 T HN 0.354 nan 8.240 nan 0.000 0.532 176 M N 0.450 120.019 119.600 -0.052 0.000 2.296 176 M HA 0.015 4.524 4.480 0.048 0.000 0.265 176 M C 1.642 177.776 176.300 -0.278 0.000 1.064 176 M CA 1.309 56.523 55.300 -0.144 0.000 1.109 176 M CB -1.133 31.432 32.600 -0.058 0.000 1.396 176 M HN 0.795 nan 8.290 nan 0.000 0.430 177 D N 0.058 120.386 120.400 -0.120 0.000 2.144 177 D HA -0.164 4.505 4.640 0.048 0.000 0.199 177 D C 1.744 178.110 176.300 0.110 0.000 0.984 177 D CA 1.269 55.298 54.000 0.049 0.000 0.834 177 D CB 0.040 40.850 40.800 0.017 0.000 0.955 177 D HN 0.544 nan 8.370 nan 0.000 0.465 178 E N -0.491 119.734 120.200 0.041 0.000 2.107 178 E HA -0.084 4.295 4.350 0.048 0.000 0.191 178 E C 2.301 178.967 176.600 0.111 0.000 0.982 178 E CA 0.372 56.819 56.400 0.078 0.000 0.809 178 E CB 0.230 29.935 29.700 0.008 0.000 0.756 178 E HN 0.104 nan 8.360 nan 0.000 0.459 179 V N 0.880 120.822 119.914 0.046 0.000 2.332 179 V HA -0.299 3.850 4.120 0.048 0.000 0.248 179 V C 1.900 178.136 176.094 0.236 0.000 1.055 179 V CA 1.818 64.154 62.300 0.060 0.000 1.038 179 V CB -0.651 31.211 31.823 0.066 0.000 0.651 179 V HN 0.354 nan 8.190 nan 0.000 0.450 180 Y N -1.565 118.846 120.300 0.185 0.000 2.145 180 Y HA -0.335 4.244 4.550 0.048 0.000 0.286 180 Y C 2.542 178.521 175.900 0.132 0.000 1.145 180 Y CA 2.018 60.195 58.100 0.127 0.000 1.148 180 Y CB -0.452 38.044 38.460 0.060 0.000 0.981 180 Y HN 0.285 nan 8.280 nan 0.000 0.507 181 Y N 1.649 122.058 120.300 0.182 0.000 2.151 181 Y HA -0.335 4.244 4.550 0.048 0.000 0.284 181 Y C 2.571 178.477 175.900 0.010 0.000 1.166 181 Y CA 1.878 60.022 58.100 0.073 0.000 1.163 181 Y CB -0.314 38.163 38.460 0.029 0.000 0.974 181 Y HN -0.089 nan 8.280 nan 0.000 0.511 182 K N -0.028 120.359 120.400 -0.022 0.000 2.103 182 K HA -0.199 4.149 4.320 0.048 0.000 0.207 182 K C 1.477 177.816 176.600 -0.435 0.000 1.048 182 K CA 1.828 57.941 56.287 -0.290 0.000 0.930 182 K CB -0.659 31.603 32.500 -0.397 0.000 0.716 182 K HN 0.462 nan 8.250 nan 0.000 0.444 183 F N -0.124 119.780 119.950 -0.077 0.000 2.765 183 F HA 0.184 4.740 4.527 0.049 0.000 0.302 183 F C 1.348 177.103 175.800 -0.074 0.000 1.111 183 F CA 0.497 58.476 58.000 -0.035 0.000 1.359 183 F CB 0.511 39.570 39.000 0.098 0.000 1.097 183 F HN 0.294 nan 8.300 nan 0.000 0.577 184 G N 1.268 110.051 108.800 -0.029 0.000 2.147 184 G HA2 -0.291 3.698 3.960 0.048 0.000 0.244 184 G HA3 -0.291 3.698 3.960 0.048 0.000 0.244 184 G C 0.110 174.994 174.900 -0.028 0.000 1.005 184 G CA -0.334 44.714 45.100 -0.087 0.000 0.713 184 G HN 0.253 nan 8.290 nan 0.000 0.515 185 L N 0.934 122.159 121.223 0.003 0.000 2.367 185 L HA 0.522 4.891 4.340 0.048 0.000 0.275 185 L C 1.492 178.312 176.870 -0.082 0.000 1.129 185 L CA -0.028 54.776 54.840 -0.060 0.000 0.839 185 L CB 0.662 42.628 42.059 -0.155 0.000 1.133 185 L HN 0.227 nan 8.230 nan 0.000 0.453 186 G N 1.667 110.419 108.800 -0.080 0.000 2.569 186 G HA2 0.018 4.007 3.960 0.048 0.000 0.249 186 G HA3 0.018 4.007 3.960 0.048 0.000 0.249 186 G C 0.747 175.586 174.900 -0.101 0.000 1.216 186 G CA -0.509 44.552 45.100 -0.066 0.000 0.845 186 G HN 0.712 nan 8.290 nan 0.000 0.568 187 N N 0.107 118.767 118.700 -0.066 0.000 2.137 187 N HA -0.178 4.591 4.740 0.048 0.000 0.190 187 N C 2.456 177.932 175.510 -0.058 0.000 1.017 187 N CA 1.526 54.539 53.050 -0.062 0.000 0.859 187 N CB -0.162 38.310 38.487 -0.025 0.000 1.002 187 N HN 0.477 nan 8.380 nan 0.000 0.428 188 S N -0.414 115.255 115.700 -0.052 0.000 2.406 188 S HA -0.044 4.455 4.470 0.048 0.000 0.228 188 S C 1.765 176.346 174.600 -0.033 0.000 1.020 188 S CA 1.362 59.541 58.200 -0.037 0.000 0.965 188 S CB -0.303 62.865 63.200 -0.053 0.000 0.798 188 S HN 0.311 nan 8.310 nan 0.000 0.488 189 T N 2.100 116.601 114.554 -0.087 0.000 2.857 189 T HA 0.047 4.426 4.350 0.048 0.000 0.266 189 T C 1.737 176.339 174.700 -0.163 0.000 1.048 189 T CA 1.049 63.087 62.100 -0.104 0.000 1.139 189 T CB -0.167 68.614 68.868 -0.146 0.000 0.874 189 T HN 0.482 nan 8.240 nan 0.000 0.455 190 K N 1.143 121.344 120.400 -0.331 0.000 2.063 190 K HA -0.162 4.187 4.320 0.048 0.000 0.208 190 K C 2.378 178.975 176.600 -0.006 0.000 1.048 190 K CA 1.415 57.386 56.287 -0.528 0.000 0.928 190 K CB -0.128 32.070 32.500 -0.503 0.000 0.713 190 K HN 0.448 nan 8.250 nan 0.000 0.442 191 E N 0.527 120.788 120.200 0.102 0.000 2.047 191 E HA -0.204 4.175 4.350 0.048 0.000 0.191 191 E C 1.920 178.690 176.600 0.283 0.000 0.987 191 E CA 0.889 57.450 56.400 0.268 0.000 0.799 191 E CB -0.134 29.637 29.700 0.117 0.000 0.752 191 E HN 0.218 nan 8.360 nan 0.000 0.449 192 F N 1.456 121.433 119.950 0.045 0.000 2.043 192 F HA -0.266 4.290 4.527 0.048 0.000 0.297 192 F C 2.032 177.847 175.800 0.025 0.000 1.118 192 F CA 2.005 60.019 58.000 0.022 0.000 1.202 192 F CB -0.302 38.672 39.000 -0.043 0.000 0.965 192 F HN 0.029 nan 8.300 nan 0.000 0.482 193 I N 0.005 120.628 120.570 0.088 0.000 2.179 193 I HA -0.247 3.952 4.170 0.048 0.000 0.242 193 I C 2.749 178.850 176.117 -0.027 0.000 1.088 193 I CA 1.576 62.882 61.300 0.009 0.000 1.357 193 I CB -1.295 36.760 38.000 0.091 0.000 1.051 193 I HN 0.323 nan 8.210 nan 0.000 0.409 194 G N -0.574 108.285 108.800 0.098 0.000 2.408 194 G HA2 -0.168 3.821 3.960 0.048 0.000 0.217 194 G HA3 -0.168 3.821 3.960 0.048 0.000 0.217 194 G C 1.538 176.290 174.900 -0.247 0.000 1.150 194 G CA 0.598 45.617 45.100 -0.135 0.000 0.776 194 G HN 0.420 nan 8.290 nan 0.000 0.542 195 H N -0.362 118.693 119.070 -0.025 0.000 2.476 195 H HA 0.265 4.850 4.556 0.048 0.000 0.292 195 H C 2.792 178.073 175.328 -0.080 0.000 1.019 195 H CA 0.670 56.721 56.048 0.006 0.000 1.330 195 H CB 0.312 30.115 29.762 0.068 0.000 1.451 195 H HN 0.395 nan 8.280 nan 0.000 0.535 196 A N 0.612 123.325 122.820 -0.178 0.000 2.021 196 A HA 0.042 4.391 4.320 0.048 0.000 0.216 196 A C 2.211 179.432 177.584 -0.605 0.000 1.163 196 A CA 0.784 52.587 52.037 -0.390 0.000 0.676 196 A CB -0.079 18.423 19.000 -0.830 0.000 0.818 196 A HN 0.185 nan 8.150 nan 0.000 0.453 197 M N -1.790 117.402 119.600 -0.680 0.000 2.858 197 M HA 0.225 4.734 4.480 0.048 0.000 0.255 197 M C 2.263 178.323 176.300 -0.401 0.000 1.336 197 M CA 0.932 55.688 55.300 -0.907 0.000 1.220 197 M CB 0.171 32.320 32.600 -0.752 0.000 1.252 197 M HN 0.303 nan 8.290 nan 0.000 0.538 198 A N 0.349 122.987 122.820 -0.303 0.000 2.072 198 A HA 0.180 4.529 4.320 0.048 0.000 0.216 198 A C 1.351 178.670 177.584 -0.441 0.000 1.156 198 A CA 0.333 52.156 52.037 -0.356 0.000 0.701 198 A CB -0.447 18.326 19.000 -0.378 0.000 0.816 198 A HN 0.557 nan 8.150 nan 0.000 0.458 199 L N -2.689 118.388 121.223 -0.243 0.000 3.717 199 L HA -0.232 4.137 4.340 0.048 0.000 0.411 199 L C -0.463 176.337 176.870 -0.116 0.000 1.233 199 L CA -0.146 54.654 54.840 -0.067 0.000 0.917 199 L CB -2.124 39.969 42.059 0.056 0.000 1.902 199 L HN 0.604 nan 8.230 nan 0.000 0.894 200 W N -0.232 120.958 121.300 -0.184 0.000 2.251 200 W HA 0.346 5.035 4.660 0.048 0.000 0.329 200 W C 1.679 178.108 176.519 -0.150 0.000 1.234 200 W CA 0.053 57.276 57.345 -0.204 0.000 1.228 200 W CB 0.762 29.979 29.460 -0.406 0.000 1.135 200 W HN 0.191 nan 8.180 nan 0.000 0.576 201 T N -1.281 113.430 114.554 0.261 0.000 3.134 201 T HA 0.211 4.590 4.350 0.048 0.000 0.260 201 T C -0.354 174.470 174.700 0.207 0.000 1.027 201 T CA -0.318 61.885 62.100 0.171 0.000 0.913 201 T CB -0.760 68.138 68.868 0.050 0.000 1.046 201 T HN 0.494 nan 8.240 nan 0.000 0.553 202 N N -1.017 117.822 118.700 0.231 0.000 3.106 202 N HA 0.336 5.105 4.740 0.048 0.000 0.253 202 N C -1.195 174.457 175.510 0.237 0.000 1.506 202 N CA -0.853 52.340 53.050 0.238 0.000 0.876 202 N CB 0.224 38.781 38.487 0.116 0.000 1.452 202 N HN -0.238 nan 8.380 nan 0.000 0.542 203 D N -0.829 119.687 120.400 0.194 0.000 2.325 203 D HA 0.110 4.778 4.640 0.048 0.000 0.225 203 D C -0.066 176.150 176.300 -0.140 0.000 1.096 203 D CA 0.164 54.228 54.000 0.107 0.000 0.844 203 D CB -0.101 40.751 40.800 0.087 0.000 0.925 203 D HN 0.437 nan 8.370 nan 0.000 0.513 204 D N 0.044 120.378 120.400 -0.111 0.000 2.182 204 D HA -0.207 4.462 4.640 0.048 0.000 0.201 204 D C 1.943 178.055 176.300 -0.314 0.000 0.986 204 D CA 0.793 54.679 54.000 -0.189 0.000 0.847 204 D CB -0.399 40.307 40.800 -0.157 0.000 0.942 204 D HN 0.505 nan 8.370 nan 0.000 0.467 205 Y N 0.482 120.442 120.300 -0.567 0.000 2.298 205 Y HA -0.144 4.435 4.550 0.048 0.000 0.287 205 Y C 1.929 177.650 175.900 -0.299 0.000 1.164 205 Y CA 0.812 58.502 58.100 -0.684 0.000 1.229 205 Y CB -0.948 36.722 38.460 -1.318 0.000 0.977 205 Y HN -0.032 nan 8.280 nan 0.000 0.538 206 L N -0.057 120.595 121.223 -0.951 0.000 2.127 206 L HA -0.204 4.165 4.340 0.048 0.000 0.211 206 L C 1.730 178.426 176.870 -0.291 0.000 1.089 206 L CA 1.371 55.818 54.840 -0.654 0.000 0.757 206 L CB -0.441 41.309 42.059 -0.514 0.000 0.899 206 L HN 0.319 nan 8.230 nan 0.000 0.434 207 Q N -0.376 119.282 119.800 -0.237 0.000 2.204 207 Q HA 0.228 4.597 4.340 0.048 0.000 0.209 207 Q C -0.244 175.690 176.000 -0.110 0.000 0.861 207 Q CA 0.220 55.938 55.803 -0.141 0.000 0.971 207 Q CB 0.842 29.510 28.738 -0.118 0.000 1.095 207 Q HN 0.528 nan 8.270 nan 0.000 0.486 208 Q N 0.434 120.164 119.800 -0.117 0.000 2.351 208 Q HA 0.438 4.807 4.340 0.048 0.000 0.273 208 Q C -2.482 173.506 176.000 -0.019 0.000 1.077 208 Q CA -2.268 53.494 55.803 -0.069 0.000 0.843 208 Q CB 1.623 30.304 28.738 -0.096 0.000 1.367 208 Q HN -0.076 nan 8.270 nan 0.000 0.449 209 P HA -0.143 nan 4.420 nan 0.000 0.264 209 P C -0.396 176.955 177.300 0.085 0.000 1.179 209 P CA 0.516 63.639 63.100 0.040 0.000 0.763 209 P CB 0.552 32.278 31.700 0.044 0.000 0.806 210 A N 4.202 127.078 122.820 0.095 0.000 2.019 210 A HA -0.214 4.135 4.320 0.048 0.000 0.219 210 A C 2.242 179.949 177.584 0.204 0.000 1.164 210 A CA 1.367 53.499 52.037 0.159 0.000 0.644 210 A CB -0.880 18.220 19.000 0.166 0.000 0.805 210 A HN 0.528 nan 8.150 nan 0.000 0.449 211 R N 0.051 120.629 120.500 0.130 0.000 2.112 211 R HA -0.166 4.203 4.340 0.048 0.000 0.242 211 R C -0.895 175.531 176.300 0.211 0.000 1.137 211 R CA 2.288 58.457 56.100 0.115 0.000 0.944 211 R CB -1.203 29.130 30.300 0.054 0.000 0.857 211 R HN 0.387 nan 8.270 nan 0.000 0.435 212 P HA -0.053 nan 4.420 nan 0.000 0.215 212 P C 0.995 178.490 177.300 0.325 0.000 1.153 212 P CA 1.499 64.778 63.100 0.297 0.000 0.853 212 P CB 0.048 32.010 31.700 0.437 0.000 0.788 213 S N -1.085 114.890 115.700 0.460 0.000 2.356 213 S HA -0.159 4.340 4.470 0.048 0.000 0.223 213 S C 1.646 176.383 174.600 0.229 0.000 1.032 213 S CA 0.981 59.435 58.200 0.423 0.000 1.005 213 S CB -1.283 62.233 63.200 0.526 0.000 0.867 213 S HN 0.118 nan 8.310 nan 0.000 0.449 214 F N 2.453 122.466 119.950 0.105 0.000 2.095 214 F HA -0.179 4.377 4.527 0.049 0.000 0.298 214 F C 2.173 177.926 175.800 -0.078 0.000 1.104 214 F CA 1.717 59.706 58.000 -0.017 0.000 1.232 214 F CB -0.361 38.558 39.000 -0.135 0.000 0.987 214 F HN 0.208 nan 8.300 nan 0.000 0.475 215 E N -0.116 120.166 120.200 0.136 0.000 2.051 215 E HA -0.230 4.149 4.350 0.048 0.000 0.192 215 E C 2.311 178.844 176.600 -0.110 0.000 0.991 215 E CA 1.474 57.886 56.400 0.020 0.000 0.799 215 E CB -0.205 29.546 29.700 0.084 0.000 0.748 215 E HN 0.432 nan 8.360 nan 0.000 0.449 216 R N 0.375 120.806 120.500 -0.116 0.000 2.081 216 R HA -0.125 4.244 4.340 0.048 0.000 0.235 216 R C 2.418 178.630 176.300 -0.147 0.000 1.131 216 R CA 1.245 57.241 56.100 -0.172 0.000 0.960 216 R CB -0.350 29.753 30.300 -0.329 0.000 0.856 216 R HN 0.203 nan 8.270 nan 0.000 0.436 217 I N 0.432 120.904 120.570 -0.163 0.000 2.179 217 I HA -0.276 3.923 4.170 0.048 0.000 0.242 217 I C 2.319 178.326 176.117 -0.183 0.000 1.088 217 I CA 0.836 62.051 61.300 -0.141 0.000 1.357 217 I CB -0.292 37.654 38.000 -0.090 0.000 1.051 217 I HN 0.124 nan 8.210 nan 0.000 0.409 218 L N 0.683 121.686 121.223 -0.366 0.000 2.012 218 L HA -0.219 4.149 4.340 0.048 0.000 0.210 218 L C 2.300 179.049 176.870 -0.201 0.000 1.073 218 L CA 1.733 56.354 54.840 -0.365 0.000 0.748 218 L CB -0.672 41.067 42.059 -0.534 0.000 0.891 218 L HN 0.194 nan 8.230 nan 0.000 0.431 219 L N -1.601 119.522 121.223 -0.168 0.000 2.043 219 L HA -0.319 4.050 4.340 0.048 0.000 0.212 219 L C 2.546 179.333 176.870 -0.138 0.000 1.075 219 L CA 2.113 56.867 54.840 -0.143 0.000 0.752 219 L CB -0.529 41.447 42.059 -0.139 0.000 0.891 219 L HN 0.436 nan 8.230 nan 0.000 0.432 220 Y N 0.015 120.191 120.300 -0.207 0.000 2.097 220 Y HA -0.350 4.229 4.550 0.048 0.000 0.282 220 Y C 2.814 178.602 175.900 -0.188 0.000 1.152 220 Y CA 2.302 60.280 58.100 -0.203 0.000 1.136 220 Y CB -0.613 37.740 38.460 -0.178 0.000 0.975 220 Y HN 0.280 nan 8.280 nan 0.000 0.498 221 C N 0.182 119.504 119.300 0.038 0.000 2.429 221 C HA -0.226 4.263 4.460 0.048 0.000 0.277 221 C C 2.599 177.512 174.990 -0.128 0.000 1.262 221 C CA 1.490 60.493 59.018 -0.024 0.000 1.733 221 C CB -1.231 26.477 27.740 -0.053 0.000 2.010 221 C HN 0.628 nan 8.230 nan 0.000 0.483 222 Q N 0.306 120.014 119.800 -0.154 0.000 2.119 222 Q HA -0.131 4.238 4.340 0.048 0.000 0.201 222 Q C 2.396 178.267 176.000 -0.215 0.000 0.972 222 Q CA 1.632 57.334 55.803 -0.170 0.000 0.847 222 Q CB -0.179 28.466 28.738 -0.154 0.000 0.903 222 Q HN 0.633 nan 8.270 nan 0.000 0.433 223 S N 0.108 115.652 115.700 -0.260 0.000 2.368 223 S HA -0.091 4.408 4.470 0.048 0.000 0.224 223 S C 2.074 176.488 174.600 -0.310 0.000 1.029 223 S CA 1.025 59.046 58.200 -0.299 0.000 0.988 223 S CB -0.039 62.941 63.200 -0.366 0.000 0.838 223 S HN 0.156 nan 8.310 nan 0.000 0.462 224 V N 1.861 121.562 119.914 -0.354 0.000 2.515 224 V HA -0.084 4.065 4.120 0.048 0.000 0.250 224 V C 2.497 178.486 176.094 -0.175 0.000 1.058 224 V CA 1.479 63.614 62.300 -0.275 0.000 1.064 224 V CB -1.116 30.552 31.823 -0.259 0.000 0.675 224 V HN 0.517 nan 8.190 nan 0.000 0.461 225 A N -0.439 122.273 122.820 -0.179 0.000 2.016 225 A HA -0.095 4.254 4.320 0.048 0.000 0.217 225 A C 2.371 179.827 177.584 -0.212 0.000 1.162 225 A CA 0.796 52.741 52.037 -0.154 0.000 0.662 225 A CB -0.411 18.507 19.000 -0.136 0.000 0.812 225 A HN 0.336 nan 8.150 nan 0.000 0.450 226 R N -1.803 118.503 120.500 -0.324 0.000 2.117 226 R HA -0.172 4.197 4.340 0.048 0.000 0.243 226 R C 0.669 176.504 176.300 -0.776 0.000 1.143 226 R CA 1.948 57.678 56.100 -0.615 0.000 0.968 226 R CB -0.256 29.555 30.300 -0.815 0.000 0.863 226 R HN 0.747 nan 8.270 nan 0.000 0.444 227 Y N -2.996 117.257 120.300 -0.079 0.000 2.472 227 Y HA 0.297 4.876 4.550 0.049 0.000 0.283 227 Y C 0.899 176.767 175.900 -0.055 0.000 1.038 227 Y CA 0.275 58.340 58.100 -0.059 0.000 1.126 227 Y CB 0.643 39.071 38.460 -0.055 0.000 1.374 227 Y HN 0.229 nan 8.280 nan 0.000 0.576 228 G N 0.802 109.632 108.800 0.050 0.000 2.483 228 G HA2 -0.040 3.949 3.960 0.048 0.000 0.521 228 G HA3 -0.040 3.949 3.960 0.048 0.000 0.521 228 G C 0.226 175.126 174.900 -0.000 0.000 1.278 228 G CA -0.205 44.901 45.100 0.010 0.000 0.965 228 G HN 0.100 nan 8.290 nan 0.000 0.504 229 K N -2.167 118.230 120.400 -0.006 0.000 9.641 229 K HA -0.290 4.059 4.320 0.048 0.000 0.509 229 K C 1.148 177.726 176.600 -0.037 0.000 0.371 229 K CA 3.062 59.345 56.287 -0.005 0.000 1.955 229 K CB -1.821 30.688 32.500 0.015 0.000 0.718 229 K HN 2.230 nan 8.250 nan 0.000 1.078 230 S N -0.738 114.915 115.700 -0.078 0.000 2.638 230 S HA 0.497 4.996 4.470 0.048 0.000 0.274 230 S C -2.712 171.688 174.600 -0.333 0.000 1.157 230 S CA -0.843 57.250 58.200 -0.179 0.000 0.826 230 S CB 2.647 65.786 63.200 -0.101 0.000 1.139 230 S HN -0.017 nan 8.310 nan 0.000 0.474 231 P HA 0.169 nan 4.420 nan 0.000 0.245 231 P C -0.753 176.219 177.300 -0.546 0.000 1.212 231 P CA 0.588 63.206 63.100 -0.803 0.000 0.774 231 P CB -0.329 30.544 31.700 -1.378 0.000 0.999 232 Y N -0.262 119.941 120.300 -0.161 0.000 2.468 232 Y HA 0.512 5.092 4.550 0.049 0.000 0.342 232 Y C 0.752 176.596 175.900 -0.092 0.000 1.021 232 Y CA -1.256 56.764 58.100 -0.133 0.000 1.079 232 Y CB 1.259 39.544 38.460 -0.292 0.000 1.226 232 Y HN -0.294 nan 8.280 nan 0.000 0.460 233 L N 2.149 123.485 121.223 0.189 0.000 2.301 233 L HA 0.592 4.961 4.340 0.048 0.000 0.264 233 L C -1.537 175.551 176.870 0.363 0.000 1.016 233 L CA -1.237 53.714 54.840 0.183 0.000 0.821 233 L CB 2.365 44.457 42.059 0.054 0.000 1.346 233 L HN 0.589 nan 8.230 nan 0.000 0.429 234 Y N 2.224 122.703 120.300 0.299 0.000 2.433 234 Y HA 0.478 5.057 4.550 0.048 0.000 0.337 234 Y C -2.677 173.424 175.900 0.336 0.000 1.026 234 Y CA -2.059 56.241 58.100 0.332 0.000 1.037 234 Y CB 2.527 41.072 38.460 0.141 0.000 1.245 234 Y HN 0.237 nan 8.280 nan 0.000 0.443 235 P HA 0.117 nan 4.420 nan 0.000 0.280 235 P C -0.538 176.552 177.300 -0.350 0.000 1.244 235 P CA -0.197 62.570 63.100 -0.556 0.000 0.784 235 P CB 0.784 32.146 31.700 -0.564 0.000 0.913 236 M N 3.465 122.934 119.600 -0.219 0.000 2.252 236 M HA -0.000 4.509 4.480 0.048 0.000 0.348 236 M C 0.571 176.855 176.300 -0.026 0.000 1.334 236 M CA 0.740 55.960 55.300 -0.133 0.000 1.071 236 M CB -1.352 31.163 32.600 -0.142 0.000 1.763 236 M HN 0.519 nan 8.290 nan 0.000 0.452 237 Y N -0.393 119.897 120.300 -0.017 0.000 4.929 237 Y HA -0.139 4.440 4.550 0.047 0.000 0.252 237 Y C 0.989 176.883 175.900 -0.009 0.000 0.950 237 Y CA 1.341 59.430 58.100 -0.017 0.000 1.935 237 Y CB -2.059 36.371 38.460 -0.050 0.000 1.440 237 Y HN 1.131 nan 8.280 nan 0.000 0.567 238 G N -0.641 108.191 108.800 0.053 0.000 2.661 238 G HA2 -0.126 3.863 3.960 0.048 0.000 0.685 238 G HA3 -0.126 3.863 3.960 0.048 0.000 0.685 238 G C 0.378 175.219 174.900 -0.098 0.000 1.298 238 G CA -0.535 44.583 45.100 0.029 0.000 0.855 238 G HN 0.362 nan 8.290 nan 0.000 0.560 239 L N 1.083 122.285 121.223 -0.034 0.000 2.265 239 L HA 0.036 4.405 4.340 0.048 0.000 0.215 239 L C 3.064 179.970 176.870 0.061 0.000 1.117 239 L CA 1.681 56.536 54.840 0.026 0.000 0.782 239 L CB -0.593 41.546 42.059 0.133 0.000 0.914 239 L HN 0.879 nan 8.230 nan 0.000 0.441 240 G N -0.400 108.440 108.800 0.067 0.000 2.479 240 G HA2 -0.208 3.781 3.960 0.048 0.000 0.220 240 G HA3 -0.208 3.781 3.960 0.048 0.000 0.220 240 G C 1.411 176.331 174.900 0.034 0.000 1.115 240 G CA 0.281 45.427 45.100 0.077 0.000 0.757 240 G HN 0.302 nan 8.290 nan 0.000 0.560 241 E N 0.351 120.550 120.200 -0.002 0.000 2.204 241 E HA -0.025 4.354 4.350 0.048 0.000 0.194 241 E C 2.562 179.146 176.600 -0.026 0.000 0.989 241 E CA 0.262 56.634 56.400 -0.047 0.000 0.824 241 E CB -0.190 29.463 29.700 -0.078 0.000 0.756 241 E HN 0.476 nan 8.360 nan 0.000 0.477 242 L N 1.276 122.517 121.223 0.030 0.000 1.973 242 L HA -0.124 4.245 4.340 0.048 0.000 0.208 242 L C -0.360 176.629 176.870 0.200 0.000 1.073 242 L CA 1.467 56.379 54.840 0.120 0.000 0.746 242 L CB -1.821 40.300 42.059 0.104 0.000 0.891 242 L HN 0.107 nan 8.230 nan 0.000 0.433 243 P HA -0.208 nan 4.420 nan 0.000 0.215 243 P C 1.352 178.696 177.300 0.074 0.000 1.153 243 P CA 1.528 64.733 63.100 0.174 0.000 0.853 243 P CB -0.057 31.744 31.700 0.168 0.000 0.788 244 Q N -0.453 119.291 119.800 -0.093 0.000 2.135 244 Q HA -0.098 4.271 4.340 0.048 0.000 0.204 244 Q C 2.554 178.345 176.000 -0.348 0.000 0.981 244 Q CA 1.652 57.219 55.803 -0.394 0.000 0.856 244 Q CB -1.027 27.462 28.738 -0.415 0.000 0.902 244 Q HN 0.299 nan 8.270 nan 0.000 0.425 245 G N 0.418 109.107 108.800 -0.185 0.000 2.459 245 G HA2 -0.251 3.738 3.960 0.048 0.000 0.217 245 G HA3 -0.251 3.738 3.960 0.048 0.000 0.217 245 G C 1.015 175.789 174.900 -0.210 0.000 1.183 245 G CA 0.756 45.746 45.100 -0.184 0.000 0.776 245 G HN 0.242 nan 8.290 nan 0.000 0.552 246 F N 1.628 121.569 119.950 -0.016 0.000 2.259 246 F HA 0.173 4.728 4.527 0.048 0.000 0.298 246 F C 3.007 178.808 175.800 0.002 0.000 1.088 246 F CA 0.702 58.722 58.000 0.033 0.000 1.358 246 F CB -0.284 38.751 39.000 0.058 0.000 1.040 246 F HN 0.241 nan 8.300 nan 0.000 0.505 247 A N 0.371 123.226 122.820 0.060 0.000 1.883 247 A HA -0.263 4.086 4.320 0.048 0.000 0.217 247 A C 2.193 179.560 177.584 -0.361 0.000 1.186 247 A CA 2.059 53.992 52.037 -0.173 0.000 0.624 247 A CB -0.793 17.936 19.000 -0.451 0.000 0.822 247 A HN 0.286 nan 8.150 nan 0.000 0.444 248 R N -0.372 119.861 120.500 -0.446 0.000 2.103 248 R HA -0.157 4.212 4.340 0.048 0.000 0.242 248 R C 1.923 178.087 176.300 -0.226 0.000 1.142 248 R CA 1.894 57.704 56.100 -0.482 0.000 0.960 248 R CB -0.863 28.916 30.300 -0.868 0.000 0.858 248 R HN 0.451 nan 8.270 nan 0.000 0.439 249 L N 0.043 121.226 121.223 -0.067 0.000 2.012 249 L HA -0.162 4.207 4.340 0.048 0.000 0.210 249 L C 2.304 179.331 176.870 0.262 0.000 1.073 249 L CA 2.434 57.389 54.840 0.191 0.000 0.748 249 L CB -1.068 41.108 42.059 0.195 0.000 0.891 249 L HN 0.337 nan 8.230 nan 0.000 0.431 250 S N -0.865 114.967 115.700 0.221 0.000 2.353 250 S HA -0.210 4.289 4.470 0.048 0.000 0.222 250 S C 2.157 176.930 174.600 0.289 0.000 1.035 250 S CA 1.389 59.772 58.200 0.303 0.000 1.025 250 S CB -0.597 62.871 63.200 0.446 0.000 0.902 250 S HN 0.695 nan 8.310 nan 0.000 0.440 251 A N 1.996 124.923 122.820 0.177 0.000 1.883 251 A HA -0.057 4.292 4.320 0.048 0.000 0.217 251 A C 2.118 179.759 177.584 0.096 0.000 1.186 251 A CA 1.613 53.727 52.037 0.128 0.000 0.624 251 A CB -0.819 18.165 19.000 -0.027 0.000 0.822 251 A HN 0.574 nan 8.150 nan 0.000 0.444 252 I N -1.728 118.884 120.570 0.070 0.000 2.264 252 I HA -0.230 3.969 4.170 0.048 0.000 0.248 252 I C 1.617 177.699 176.117 -0.058 0.000 1.111 252 I CA 1.518 62.822 61.300 0.006 0.000 1.382 252 I CB -1.182 36.834 38.000 0.026 0.000 1.060 252 I HN 0.432 nan 8.210 nan 0.000 0.418 253 Y N 0.491 120.836 120.300 0.075 0.000 2.495 253 Y HA 0.287 4.866 4.550 0.048 0.000 0.293 253 Y C 1.660 177.612 175.900 0.087 0.000 1.186 253 Y CA 0.534 58.682 58.100 0.080 0.000 1.266 253 Y CB 0.030 38.544 38.460 0.090 0.000 1.101 253 Y HN 0.353 nan 8.280 nan 0.000 0.517 254 G N -0.781 108.123 108.800 0.172 0.000 2.179 254 G HA2 -0.218 3.771 3.960 0.048 0.000 0.220 254 G HA3 -0.218 3.771 3.960 0.048 0.000 0.220 254 G C 0.663 175.671 174.900 0.180 0.000 0.990 254 G CA -0.298 44.889 45.100 0.145 0.000 0.646 254 G HN 0.690 nan 8.290 nan 0.000 0.517 255 G N 0.046 108.982 108.800 0.227 0.000 2.441 255 G HA2 0.515 4.503 3.960 0.048 0.000 0.243 255 G HA3 0.515 4.503 3.960 0.048 0.000 0.243 255 G C 0.076 175.133 174.900 0.262 0.000 1.281 255 G CA 0.963 46.212 45.100 0.248 0.000 0.854 255 G HN 0.585 nan 8.290 nan 0.000 0.560 256 T N 1.296 115.931 114.554 0.135 0.000 2.824 256 T HA 0.452 4.831 4.350 0.048 0.000 0.280 256 T C -1.085 173.572 174.700 -0.071 0.000 0.995 256 T CA 0.026 62.182 62.100 0.093 0.000 1.009 256 T CB 1.067 69.963 68.868 0.047 0.000 0.955 256 T HN 0.379 nan 8.240 nan 0.000 0.452 257 Y N 1.773 122.049 120.300 -0.040 0.000 2.376 257 Y HA 0.592 5.170 4.550 0.048 0.000 0.340 257 Y C 0.012 175.848 175.900 -0.107 0.000 0.965 257 Y CA -1.026 57.035 58.100 -0.064 0.000 1.078 257 Y CB 1.897 40.361 38.460 0.007 0.000 1.193 257 Y HN 0.429 nan 8.280 nan 0.000 0.452 258 M N 5.048 124.592 119.600 -0.092 0.000 2.093 258 M HA 0.326 4.835 4.480 0.048 0.000 0.297 258 M C -1.545 174.684 176.300 -0.118 0.000 0.938 258 M CA -0.598 54.644 55.300 -0.096 0.000 0.920 258 M CB 1.250 33.762 32.600 -0.146 0.000 1.517 258 M HN 0.396 nan 8.290 nan 0.000 0.427 259 L N 1.987 123.144 121.223 -0.110 0.000 2.400 259 L HA 0.413 4.782 4.340 0.048 0.000 0.264 259 L C 0.679 177.499 176.870 -0.084 0.000 1.061 259 L CA 0.656 55.401 54.840 -0.158 0.000 0.799 259 L CB 0.928 42.867 42.059 -0.200 0.000 1.240 259 L HN 0.778 nan 8.230 nan 0.000 0.461 260 D N -0.278 120.072 120.400 -0.083 0.000 2.811 260 D HA -0.199 4.470 4.640 0.048 0.000 0.231 260 D C -0.749 175.541 176.300 -0.016 0.000 1.157 260 D CA 1.216 55.192 54.000 -0.039 0.000 0.716 260 D CB -0.741 40.047 40.800 -0.020 0.000 1.077 260 D HN 0.550 nan 8.370 nan 0.000 0.428 261 T N 1.217 115.763 114.554 -0.014 0.000 3.060 261 T HA 0.448 4.827 4.350 0.048 0.000 0.367 261 T C -2.477 172.246 174.700 0.038 0.000 1.229 261 T CA -1.149 60.961 62.100 0.016 0.000 1.104 261 T CB 1.807 70.684 68.868 0.015 0.000 1.083 261 T HN -0.023 nan 8.240 nan 0.000 0.524 262 P HA 0.176 nan 4.420 nan 0.000 0.270 262 P C -0.336 176.999 177.300 0.058 0.000 1.223 262 P CA -0.613 62.508 63.100 0.034 0.000 0.785 262 P CB 0.496 32.196 31.700 0.000 0.000 0.923 263 I N 2.849 123.459 120.570 0.066 0.000 2.291 263 I HA 0.060 4.259 4.170 0.048 0.000 0.292 263 I C 1.144 177.270 176.117 0.015 0.000 1.064 263 I CA 0.168 61.506 61.300 0.063 0.000 1.269 263 I CB 0.249 38.304 38.000 0.092 0.000 1.418 263 I HN 0.313 nan 8.210 nan 0.000 0.485 264 D N 4.284 124.694 120.400 0.016 0.000 2.144 264 D HA -0.068 4.601 4.640 0.048 0.000 0.200 264 D C 0.727 177.022 176.300 -0.009 0.000 0.978 264 D CA 1.349 55.348 54.000 -0.002 0.000 0.833 264 D CB 0.646 41.444 40.800 -0.003 0.000 0.961 264 D HN 0.628 nan 8.370 nan 0.000 0.470 265 E N -0.560 119.636 120.200 -0.008 0.000 2.381 265 E HA 0.235 4.614 4.350 0.048 0.000 0.286 265 E C -1.644 174.938 176.600 -0.030 0.000 0.960 265 E CA -0.384 56.009 56.400 -0.011 0.000 0.793 265 E CB 2.004 31.699 29.700 -0.009 0.000 1.225 265 E HN -0.310 nan 8.360 nan 0.000 0.420 266 V N 4.857 124.746 119.914 -0.041 0.000 2.461 266 V HA 0.303 4.452 4.120 0.048 0.000 0.275 266 V C 0.241 176.145 176.094 -0.317 0.000 1.047 266 V CA -0.370 61.841 62.300 -0.148 0.000 0.955 266 V CB 0.838 32.597 31.823 -0.108 0.000 0.988 266 V HN 0.549 nan 8.190 nan 0.000 0.471 267 L N 5.784 126.759 121.223 -0.413 0.000 2.312 267 L HA 0.531 4.900 4.340 0.048 0.000 0.281 267 L C -0.915 175.605 176.870 -0.583 0.000 1.070 267 L CA -0.343 54.277 54.840 -0.367 0.000 0.805 267 L CB 0.737 42.634 42.059 -0.270 0.000 1.174 267 L HN 0.528 nan 8.230 nan 0.000 0.434 268 Y N 1.327 121.584 120.300 -0.071 0.000 2.499 268 Y HA 0.362 4.941 4.550 0.048 0.000 0.347 268 Y C -0.013 175.859 175.900 -0.047 0.000 0.987 268 Y CA -1.313 56.761 58.100 -0.042 0.000 1.044 268 Y CB 1.439 39.909 38.460 0.017 0.000 1.245 268 Y HN 0.328 nan 8.280 nan 0.000 0.461 269 K N 2.422 122.895 120.400 0.121 0.000 2.447 269 K HA -0.028 4.321 4.320 0.048 0.000 0.281 269 K C 1.019 177.659 176.600 0.067 0.000 1.031 269 K CA 0.164 56.489 56.287 0.062 0.000 1.019 269 K CB 0.753 33.283 32.500 0.050 0.000 0.918 269 K HN 0.764 nan 8.250 nan 0.000 0.476 270 K N 2.239 122.663 120.400 0.039 0.000 2.067 270 K HA -0.289 4.060 4.320 0.048 0.000 0.226 270 K C 0.420 177.035 176.600 0.025 0.000 1.046 270 K CA 2.460 58.764 56.287 0.029 0.000 0.967 270 K CB 0.138 32.648 32.500 0.015 0.000 0.749 270 K HN 0.546 nan 8.250 nan 0.000 0.456 271 D N -2.342 118.070 120.400 0.020 0.000 2.474 271 D HA 0.028 4.697 4.640 0.048 0.000 0.213 271 D C 1.226 177.531 176.300 0.008 0.000 1.120 271 D CA 0.910 54.916 54.000 0.010 0.000 0.836 271 D CB 0.912 41.715 40.800 0.006 0.000 1.019 271 D HN 0.496 nan 8.370 nan 0.000 0.507 272 T N -3.178 111.388 114.554 0.021 0.000 3.037 272 T HA 0.283 4.662 4.350 0.048 0.000 0.252 272 T C 1.755 176.466 174.700 0.018 0.000 1.073 272 T CA 0.929 63.041 62.100 0.019 0.000 1.091 272 T CB 0.763 69.649 68.868 0.029 0.000 0.935 272 T HN 0.094 nan 8.240 nan 0.000 0.488 273 G N 1.622 110.441 108.800 0.032 0.000 2.179 273 G HA2 -0.262 3.727 3.960 0.048 0.000 0.260 273 G HA3 -0.262 3.727 3.960 0.048 0.000 0.260 273 G C -0.004 174.999 174.900 0.171 0.000 0.977 273 G CA 0.235 45.343 45.100 0.012 0.000 0.641 273 G HN 0.678 nan 8.290 nan 0.000 0.533 274 K N -0.178 120.321 120.400 0.165 0.000 2.350 274 K HA 0.438 4.787 4.320 0.048 0.000 0.279 274 K C 0.463 177.218 176.600 0.258 0.000 1.027 274 K CA -0.840 55.559 56.287 0.186 0.000 0.969 274 K CB 0.588 33.153 32.500 0.109 0.000 0.954 274 K HN 0.152 nan 8.250 nan 0.000 0.474 275 F N 2.530 122.536 119.950 0.094 0.000 2.635 275 F HA -0.178 4.378 4.527 0.048 0.000 0.379 275 F C 1.231 177.024 175.800 -0.011 0.000 1.094 275 F CA 1.169 59.162 58.000 -0.012 0.000 1.300 275 F CB 0.436 39.411 39.000 -0.042 0.000 1.035 275 F HN 0.705 nan 8.300 nan 0.000 0.581 276 E N 2.576 122.238 120.200 -0.896 0.000 2.441 276 E HA 0.351 4.730 4.350 0.048 0.000 0.207 276 E C 0.471 176.549 176.600 -0.869 0.000 0.803 276 E CA 0.472 56.502 56.400 -0.617 0.000 1.240 276 E CB 0.803 30.305 29.700 -0.331 0.000 1.233 276 E HN 0.874 nan 8.360 nan 0.000 0.590 277 G N 0.229 108.230 108.800 -1.332 0.000 2.317 277 G HA2 0.318 4.307 3.960 0.048 0.000 0.293 277 G HA3 0.318 4.307 3.960 0.048 0.000 0.293 277 G C -1.488 173.193 174.900 -0.365 0.000 1.287 277 G CA -0.248 44.426 45.100 -0.709 0.000 0.850 277 G HN 0.334 nan 8.290 nan 0.000 0.515 278 V N -2.667 117.228 119.914 -0.032 0.000 2.876 278 V HA 0.870 5.019 4.120 0.048 0.000 0.312 278 V C -0.616 175.485 176.094 0.011 0.000 1.085 278 V CA -1.349 60.975 62.300 0.039 0.000 0.945 278 V CB 1.867 33.791 31.823 0.167 0.000 1.017 278 V HN 0.796 nan 8.190 nan 0.000 0.428 279 K N 2.409 122.801 120.400 -0.014 0.000 2.185 279 K HA 0.727 5.076 4.320 0.048 0.000 0.269 279 K C -0.118 176.489 176.600 0.012 0.000 0.987 279 K CA -0.250 56.011 56.287 -0.043 0.000 0.865 279 K CB 1.931 34.400 32.500 -0.052 0.000 1.090 279 K HN 1.100 nan 8.250 nan 0.000 0.450 280 T N -1.852 112.709 114.554 0.012 0.000 2.864 280 T HA 0.232 4.611 4.350 0.048 0.000 0.289 280 T C 0.871 175.593 174.700 0.036 0.000 1.082 280 T CA -0.990 61.155 62.100 0.074 0.000 1.009 280 T CB 1.289 70.285 68.868 0.213 0.000 1.234 280 T HN 0.613 nan 8.240 nan 0.000 0.526 281 K N 0.312 120.743 120.400 0.052 0.000 2.360 281 K HA 0.102 4.451 4.320 0.048 0.000 0.201 281 K C 1.524 178.155 176.600 0.052 0.000 1.046 281 K CA 1.176 57.485 56.287 0.036 0.000 0.945 281 K CB -0.546 31.975 32.500 0.034 0.000 0.750 281 K HN 0.549 nan 8.250 nan 0.000 0.464 282 L N 0.325 121.614 121.223 0.111 0.000 2.567 282 L HA 0.277 4.646 4.340 0.048 0.000 0.225 282 L C 0.809 177.737 176.870 0.098 0.000 1.119 282 L CA 0.081 55.021 54.840 0.167 0.000 0.871 282 L CB 0.130 42.364 42.059 0.291 0.000 1.036 282 L HN 0.556 nan 8.230 nan 0.000 0.459 283 G N -0.509 108.232 108.800 -0.099 0.000 2.343 283 G HA2 -0.094 3.895 3.960 0.048 0.000 0.465 283 G HA3 -0.094 3.895 3.960 0.048 0.000 0.465 283 G C -0.805 173.629 174.900 -0.776 0.000 1.282 283 G CA -0.888 43.966 45.100 -0.410 0.000 0.996 283 G HN -0.173 nan 8.290 nan 0.000 0.521 284 T N 0.735 114.821 114.554 -0.780 0.000 2.795 284 T HA 0.691 5.070 4.350 0.048 0.000 0.282 284 T C -0.770 173.456 174.700 -0.790 0.000 0.980 284 T CA 0.168 61.903 62.100 -0.608 0.000 1.012 284 T CB 0.676 69.372 68.868 -0.287 0.000 0.936 284 T HN 0.488 nan 8.240 nan 0.000 0.457 285 F N 1.667 121.642 119.950 0.042 0.000 2.556 285 F HA 0.588 5.144 4.527 0.048 0.000 0.314 285 F C 0.385 176.236 175.800 0.086 0.000 1.106 285 F CA -1.225 56.840 58.000 0.109 0.000 0.911 285 F CB 1.990 41.058 39.000 0.113 0.000 1.190 285 F HN 0.183 nan 8.300 nan 0.000 0.448 286 K N 1.927 122.512 120.400 0.309 0.000 2.371 286 K HA 0.947 5.296 4.320 0.048 0.000 0.251 286 K C -1.313 175.439 176.600 0.254 0.000 0.934 286 K CA -1.135 55.249 56.287 0.162 0.000 0.798 286 K CB 2.715 35.246 32.500 0.052 0.000 1.204 286 K HN 0.737 nan 8.250 nan 0.000 0.427 287 A N 1.935 124.908 122.820 0.255 0.000 2.589 287 A HA 0.453 4.802 4.320 0.048 0.000 0.296 287 A C -2.443 175.331 177.584 0.318 0.000 1.062 287 A CA -1.144 51.076 52.037 0.305 0.000 0.686 287 A CB 1.140 20.349 19.000 0.348 0.000 1.282 287 A HN 0.490 nan 8.150 nan 0.000 0.404 288 P HA 0.036 nan 4.420 nan 0.000 0.222 288 P C 0.121 177.587 177.300 0.276 0.000 1.147 288 P CA 1.246 64.463 63.100 0.195 0.000 0.790 288 P CB -0.442 31.323 31.700 0.109 0.000 0.780 289 L N -4.803 116.568 121.223 0.248 0.000 2.568 289 L HA 0.790 5.159 4.340 0.048 0.000 0.257 289 L C -1.240 175.451 176.870 -0.298 0.000 1.024 289 L CA -1.417 53.468 54.840 0.075 0.000 0.854 289 L CB 1.856 43.990 42.059 0.125 0.000 1.460 289 L HN -0.337 nan 8.230 nan 0.000 0.409 290 V N 1.709 121.279 119.914 -0.573 0.000 2.789 290 V HA 0.697 4.845 4.120 0.048 0.000 0.311 290 V C -0.984 174.929 176.094 -0.301 0.000 1.073 290 V CA -0.445 61.440 62.300 -0.692 0.000 0.921 290 V CB 2.122 33.139 31.823 -1.344 0.000 1.009 290 V HN 0.754 nan 8.190 nan 0.000 0.426 291 I N 5.715 126.132 120.570 -0.254 0.000 2.406 291 I HA 0.871 5.070 4.170 0.048 0.000 0.290 291 I C 0.036 176.045 176.117 -0.179 0.000 0.999 291 I CA -0.331 60.873 61.300 -0.160 0.000 1.124 291 I CB 1.760 39.667 38.000 -0.155 0.000 1.289 291 I HN 0.802 nan 8.210 nan 0.000 0.441 292 A N 4.035 126.798 122.820 -0.094 0.000 2.606 292 A HA 0.660 5.009 4.320 0.048 0.000 0.293 292 A C -1.487 176.130 177.584 0.054 0.000 1.082 292 A CA -0.784 51.224 52.037 -0.047 0.000 0.685 292 A CB 1.465 20.535 19.000 0.116 0.000 1.284 292 A HN 0.771 nan 8.150 nan 0.000 0.408 293 D N 0.677 121.147 120.400 0.117 0.000 2.354 293 D HA 0.479 5.148 4.640 0.048 0.000 0.247 293 D C -2.098 174.342 176.300 0.233 0.000 1.138 293 D CA -1.448 52.648 54.000 0.161 0.000 0.958 293 D CB 0.466 41.363 40.800 0.162 0.000 1.144 293 D HN 0.090 nan 8.370 nan 0.000 0.458 294 P HA -0.188 nan 4.420 nan 0.000 0.218 294 P C 1.291 178.603 177.300 0.020 0.000 1.146 294 P CA 1.971 65.119 63.100 0.080 0.000 0.813 294 P CB -0.223 31.497 31.700 0.033 0.000 0.778 295 T N -4.765 109.807 114.554 0.030 0.000 2.929 295 T HA -0.190 4.189 4.350 0.048 0.000 0.271 295 T C 1.519 176.085 174.700 -0.225 0.000 1.085 295 T CA 1.122 63.145 62.100 -0.129 0.000 1.125 295 T CB -1.214 67.550 68.868 -0.174 0.000 0.874 295 T HN 0.137 nan 8.240 nan 0.000 0.494 296 Y N -0.151 120.106 120.300 -0.073 0.000 2.490 296 Y HA 0.412 4.991 4.550 0.049 0.000 0.285 296 Y C 0.519 176.116 175.900 -0.504 0.000 1.117 296 Y CA -0.283 57.676 58.100 -0.235 0.000 1.262 296 Y CB 0.343 38.700 38.460 -0.173 0.000 1.043 296 Y HN 0.224 nan 8.280 nan 0.000 0.553 297 F N 0.121 120.129 119.950 0.097 0.000 2.593 297 F HA 0.324 4.880 4.527 0.048 0.000 0.336 297 F C -1.911 173.873 175.800 -0.027 0.000 1.491 297 F CA -2.203 55.830 58.000 0.055 0.000 1.114 297 F CB 0.832 39.875 39.000 0.071 0.000 1.468 297 F HN -0.152 nan 8.300 nan 0.000 0.579 298 P HA -0.193 nan 4.420 nan 0.000 0.218 298 P C 1.123 178.398 177.300 -0.043 0.000 1.148 298 P CA 1.543 64.579 63.100 -0.107 0.000 0.822 298 P CB 0.443 32.047 31.700 -0.160 0.000 0.784 299 E N 0.307 120.523 120.200 0.027 0.000 2.338 299 E HA -0.097 4.282 4.350 0.048 0.000 0.197 299 E C 1.390 178.020 176.600 0.049 0.000 1.007 299 E CA 0.901 57.322 56.400 0.036 0.000 0.849 299 E CB -0.339 29.387 29.700 0.044 0.000 0.774 299 E HN 0.456 nan 8.360 nan 0.000 0.506 300 K N -0.397 120.051 120.400 0.081 0.000 2.372 300 K HA 0.185 4.534 4.320 0.048 0.000 0.200 300 K C -0.021 176.602 176.600 0.039 0.000 1.022 300 K CA -0.137 56.181 56.287 0.051 0.000 1.125 300 K CB 0.592 33.118 32.500 0.043 0.000 0.855 300 K HN -0.034 nan 8.250 nan 0.000 0.524 301 C N 1.776 121.103 119.300 0.044 0.000 2.529 301 C HA 0.431 4.920 4.460 0.048 0.000 0.329 301 C C -0.308 174.748 174.990 0.111 0.000 1.194 301 C CA -1.064 57.995 59.018 0.069 0.000 1.779 301 C CB 1.218 28.984 27.740 0.043 0.000 2.322 301 C HN 0.399 nan 8.230 nan 0.000 0.500 302 K N 0.304 120.806 120.400 0.170 0.000 2.340 302 K HA 0.684 5.033 4.320 0.048 0.000 0.244 302 K C -0.673 176.094 176.600 0.277 0.000 0.973 302 K CA -0.175 56.227 56.287 0.192 0.000 0.828 302 K CB 1.610 34.175 32.500 0.107 0.000 1.226 302 K HN 0.491 nan 8.250 nan 0.000 0.437 303 S N 0.468 116.299 115.700 0.218 0.000 2.523 303 S HA 0.022 4.521 4.470 0.048 0.000 0.275 303 S C 1.041 175.633 174.600 -0.013 0.000 1.281 303 S CA -0.283 57.938 58.200 0.036 0.000 1.050 303 S CB 0.504 63.697 63.200 -0.012 0.000 0.937 303 S HN 0.717 nan 8.310 nan 0.000 0.492 304 T N 2.079 116.591 114.554 -0.070 0.000 3.113 304 T HA 0.226 4.605 4.350 0.048 0.000 0.263 304 T C 1.461 176.136 174.700 -0.041 0.000 1.143 304 T CA 0.892 62.970 62.100 -0.036 0.000 1.090 304 T CB -0.503 68.346 68.868 -0.032 0.000 0.922 304 T HN 1.556 nan 8.240 nan 0.000 0.521 305 G N 0.409 109.167 108.800 -0.069 0.000 2.194 305 G HA2 -0.192 3.797 3.960 0.048 0.000 0.236 305 G HA3 -0.192 3.797 3.960 0.048 0.000 0.236 305 G C -0.218 174.647 174.900 -0.059 0.000 0.987 305 G CA -0.084 44.986 45.100 -0.050 0.000 0.635 305 G HN 0.689 nan 8.290 nan 0.000 0.520 306 Q N -0.070 119.681 119.800 -0.082 0.000 2.312 306 Q HA 0.749 5.118 4.340 0.048 0.000 0.263 306 Q C -0.056 175.887 176.000 -0.095 0.000 0.995 306 Q CA -0.622 55.140 55.803 -0.068 0.000 0.853 306 Q CB 1.707 30.417 28.738 -0.046 0.000 1.300 306 Q HN 0.353 nan 8.270 nan 0.000 0.448 307 R N 0.887 121.349 120.500 -0.064 0.000 2.562 307 R HA 0.603 4.972 4.340 0.048 0.000 0.298 307 R C -1.198 175.083 176.300 -0.032 0.000 0.961 307 R CA -0.696 55.371 56.100 -0.054 0.000 0.881 307 R CB 1.895 32.174 30.300 -0.035 0.000 1.159 307 R HN 0.313 nan 8.270 nan 0.000 0.450 308 V N 4.589 124.490 119.914 -0.021 0.000 2.378 308 V HA 0.335 4.484 4.120 0.048 0.000 0.288 308 V C -0.032 176.055 176.094 -0.012 0.000 1.016 308 V CA -0.786 61.505 62.300 -0.015 0.000 0.840 308 V CB 1.539 33.362 31.823 -0.000 0.000 0.994 308 V HN 0.667 nan 8.190 nan 0.000 0.431 309 I N 5.850 126.401 120.570 -0.033 0.000 2.416 309 I HA 0.426 4.625 4.170 0.048 0.000 0.288 309 I C 0.207 176.277 176.117 -0.077 0.000 1.051 309 I CA 0.137 61.406 61.300 -0.052 0.000 1.375 309 I CB 0.237 38.193 38.000 -0.073 0.000 1.407 309 I HN 0.604 nan 8.210 nan 0.000 0.516 310 R N 6.630 127.078 120.500 -0.087 0.000 2.409 310 R HA 0.653 5.022 4.340 0.048 0.000 0.313 310 R C -1.085 175.116 176.300 -0.166 0.000 0.953 310 R CA -0.754 55.282 56.100 -0.108 0.000 0.849 310 R CB 1.808 32.065 30.300 -0.072 0.000 1.171 310 R HN 0.679 nan 8.270 nan 0.000 0.458 311 A N 4.939 127.678 122.820 -0.136 0.000 2.256 311 A HA 0.443 4.792 4.320 0.048 0.000 0.317 311 A C -0.096 177.462 177.584 -0.043 0.000 1.318 311 A CA -0.655 51.324 52.037 -0.096 0.000 0.894 311 A CB 0.267 19.273 19.000 0.010 0.000 1.165 311 A HN 0.725 nan 8.150 nan 0.000 0.525 312 I N 2.312 122.850 120.570 -0.053 0.000 2.352 312 I HA 0.193 4.391 4.170 0.048 0.000 0.290 312 I C -0.380 175.816 176.117 0.131 0.000 1.036 312 I CA -0.002 61.320 61.300 0.036 0.000 1.336 312 I CB 0.800 38.810 38.000 0.016 0.000 1.407 312 I HN 0.533 nan 8.210 nan 0.000 0.497 313 C N 7.399 126.772 119.300 0.122 0.000 2.345 313 C HA 0.551 5.040 4.460 0.048 0.000 0.323 313 C C 0.253 175.341 174.990 0.164 0.000 1.276 313 C CA -0.870 58.223 59.018 0.125 0.000 1.543 313 C CB 0.218 28.032 27.740 0.124 0.000 2.211 313 C HN 0.547 nan 8.230 nan 0.000 0.493 314 I N 4.067 124.752 120.570 0.192 0.000 2.365 314 I HA 0.488 4.687 4.170 0.048 0.000 0.291 314 I C -0.256 176.023 176.117 0.269 0.000 1.004 314 I CA 0.028 61.495 61.300 0.278 0.000 1.311 314 I CB 0.622 38.797 38.000 0.293 0.000 1.401 314 I HN 0.438 nan 8.210 nan 0.000 0.491 315 L N 5.584 126.974 121.223 0.278 0.000 2.354 315 L HA 0.490 4.859 4.340 0.048 0.000 0.264 315 L C 0.509 177.510 176.870 0.219 0.000 1.008 315 L CA -0.798 54.091 54.840 0.081 0.000 0.819 315 L CB 1.534 43.419 42.059 -0.291 0.000 1.339 315 L HN 0.435 nan 8.230 nan 0.000 0.420 316 N N -0.052 118.709 118.700 0.101 0.000 2.336 316 N HA 0.055 4.824 4.740 0.048 0.000 0.189 316 N C -0.738 174.853 175.510 0.136 0.000 1.113 316 N CA 0.107 53.233 53.050 0.127 0.000 0.858 316 N CB -0.047 38.549 38.487 0.182 0.000 0.970 316 N HN 0.717 nan 8.380 nan 0.000 0.471 317 H N -3.527 115.600 119.070 0.095 0.000 3.042 317 H HA 0.541 5.124 4.556 0.045 0.000 0.346 317 H C -3.128 171.918 175.328 -0.471 0.000 1.294 317 H CA -1.905 54.106 56.048 -0.062 0.000 1.141 317 H CB 0.367 30.091 29.762 -0.063 0.000 1.872 317 H HN -0.268 nan 8.280 nan 0.000 0.541 318 P HA -0.005 nan 4.420 nan 0.000 0.269 318 P C -0.152 176.913 177.300 -0.392 0.000 1.217 318 P CA -0.429 62.102 63.100 -0.947 0.000 0.783 318 P CB 0.547 32.028 31.700 -0.366 0.000 0.898 319 V N 4.561 124.249 119.914 -0.376 0.000 2.585 319 V HA 0.052 4.201 4.120 0.048 0.000 0.296 319 V C -1.842 174.187 176.094 -0.108 0.000 1.035 319 V CA -0.976 61.228 62.300 -0.160 0.000 1.084 319 V CB -0.210 31.517 31.823 -0.159 0.000 0.953 319 V HN 0.584 nan 8.190 nan 0.000 0.483 320 P HA 0.086 nan 4.420 nan 0.000 0.265 320 P C 0.188 177.438 177.300 -0.084 0.000 1.193 320 P CA 0.236 63.304 63.100 -0.054 0.000 0.765 320 P CB 0.142 31.824 31.700 -0.031 0.000 0.823 321 N N 0.228 118.885 118.700 -0.071 0.000 2.815 321 N HA -0.118 4.650 4.740 0.048 0.000 0.248 321 N C 0.114 175.574 175.510 -0.082 0.000 1.110 321 N CA 1.500 54.513 53.050 -0.061 0.000 0.699 321 N CB -1.940 36.506 38.487 -0.068 0.000 1.040 321 N HN 0.629 nan 8.380 nan 0.000 0.555 322 T N -5.307 109.189 114.554 -0.097 0.000 3.144 322 T HA 0.278 4.657 4.350 0.048 0.000 0.290 322 T C 0.357 175.089 174.700 0.053 0.000 0.966 322 T CA 0.576 62.600 62.100 -0.126 0.000 0.907 322 T CB 0.468 69.130 68.868 -0.343 0.000 1.152 322 T HN 0.128 nan 8.240 nan 0.000 0.532 323 S N 2.436 118.165 115.700 0.049 0.000 3.614 323 S HA -0.211 4.288 4.470 0.048 0.000 0.360 323 S C 0.486 175.119 174.600 0.055 0.000 1.023 323 S CA 0.825 59.061 58.200 0.060 0.000 1.114 323 S CB -2.438 60.817 63.200 0.092 0.000 0.907 323 S HN 0.974 nan 8.310 nan 0.000 0.470 324 N N -1.768 116.947 118.700 0.026 0.000 2.708 324 N HA -0.249 4.520 4.740 0.048 0.000 0.249 324 N C 0.065 175.638 175.510 0.104 0.000 1.097 324 N CA 0.309 53.385 53.050 0.043 0.000 0.710 324 N CB -1.226 37.296 38.487 0.058 0.000 1.032 324 N HN 0.934 nan 8.380 nan 0.000 0.551 325 A N 1.001 123.880 122.820 0.098 0.000 2.565 325 A HA 0.065 4.414 4.320 0.048 0.000 0.237 325 A C 1.315 179.047 177.584 0.247 0.000 1.053 325 A CA 0.664 52.791 52.037 0.149 0.000 0.755 325 A CB 0.253 19.340 19.000 0.145 0.000 0.980 325 A HN 0.444 nan 8.150 nan 0.000 0.506 326 D N 0.521 121.059 120.400 0.229 0.000 2.347 326 D HA 0.059 4.728 4.640 0.048 0.000 0.213 326 D C 0.374 176.861 176.300 0.311 0.000 0.985 326 D CA 0.902 55.058 54.000 0.260 0.000 0.879 326 D CB -0.144 40.701 40.800 0.076 0.000 0.919 326 D HN 0.574 nan 8.370 nan 0.000 0.526 327 S N -0.744 115.096 115.700 0.233 0.000 2.537 327 S HA 0.672 5.171 4.470 0.048 0.000 0.271 327 S C -0.872 173.781 174.600 0.087 0.000 1.148 327 S CA -1.009 57.256 58.200 0.108 0.000 0.868 327 S CB 1.545 64.713 63.200 -0.054 0.000 1.115 327 S HN 0.490 nan 8.310 nan 0.000 0.461 328 L N -1.099 120.170 121.223 0.077 0.000 2.999 328 L HA 0.855 5.224 4.340 0.048 0.000 0.274 328 L C -1.551 175.449 176.870 0.217 0.000 1.044 328 L CA -1.088 53.836 54.840 0.141 0.000 0.943 328 L CB 1.612 43.785 42.059 0.190 0.000 1.522 328 L HN 0.836 nan 8.230 nan 0.000 0.400 329 Q N 0.926 120.907 119.800 0.302 0.000 2.333 329 Q HA 0.764 5.132 4.340 0.048 0.000 0.267 329 Q C -1.772 174.433 176.000 0.342 0.000 1.012 329 Q CA -0.336 55.681 55.803 0.356 0.000 0.824 329 Q CB 1.949 30.918 28.738 0.384 0.000 1.290 329 Q HN 0.681 nan 8.270 nan 0.000 0.449 330 I N 4.793 125.525 120.570 0.270 0.000 2.377 330 I HA 0.427 4.626 4.170 0.048 0.000 0.293 330 I C -0.608 175.701 176.117 0.319 0.000 0.987 330 I CA -0.862 60.606 61.300 0.280 0.000 1.185 330 I CB 1.551 39.660 38.000 0.182 0.000 1.341 330 I HN 0.644 nan 8.210 nan 0.000 0.455 331 I N 7.153 127.926 120.570 0.339 0.000 2.389 331 I HA 0.388 4.587 4.170 0.048 0.000 0.288 331 I C -0.522 175.726 176.117 0.218 0.000 0.999 331 I CA -0.358 61.142 61.300 0.334 0.000 1.129 331 I CB 1.470 39.682 38.000 0.353 0.000 1.288 331 I HN 0.358 nan 8.210 nan 0.000 0.444 332 I N 8.235 128.846 120.570 0.068 0.000 2.388 332 I HA 0.327 4.526 4.170 0.048 0.000 0.281 332 I C -2.366 173.715 176.117 -0.060 0.000 1.046 332 I CA -1.963 59.329 61.300 -0.014 0.000 1.187 332 I CB 0.784 38.633 38.000 -0.252 0.000 1.351 332 I HN 0.205 nan 8.210 nan 0.000 0.472 333 P HA -0.045 nan 4.420 nan 0.000 0.268 333 P C 0.657 177.868 177.300 -0.149 0.000 1.205 333 P CA -0.262 62.719 63.100 -0.199 0.000 0.771 333 P CB 0.587 32.071 31.700 -0.360 0.000 0.858 334 Q N 2.704 122.425 119.800 -0.131 0.000 2.135 334 Q HA -0.190 4.178 4.340 0.048 0.000 0.204 334 Q C 1.520 177.494 176.000 -0.044 0.000 0.981 334 Q CA 2.841 58.608 55.803 -0.060 0.000 0.856 334 Q CB -1.320 27.419 28.738 0.001 0.000 0.902 334 Q HN 0.483 nan 8.270 nan 0.000 0.425 335 S N 0.151 115.818 115.700 -0.056 0.000 2.447 335 S HA -0.097 4.402 4.470 0.048 0.000 0.233 335 S C 1.781 176.387 174.600 0.010 0.000 1.006 335 S CA 0.725 58.914 58.200 -0.018 0.000 0.957 335 S CB -0.085 63.104 63.200 -0.019 0.000 0.773 335 S HN 0.328 nan 8.310 nan 0.000 0.507 336 Q N 0.462 120.280 119.800 0.030 0.000 2.436 336 Q HA 0.232 4.601 4.340 0.048 0.000 0.209 336 Q C 1.405 177.472 176.000 0.113 0.000 0.965 336 Q CA 0.755 56.637 55.803 0.131 0.000 0.910 336 Q CB -0.151 28.770 28.738 0.305 0.000 0.980 336 Q HN 0.635 nan 8.270 nan 0.000 0.491 337 L N -2.025 119.212 121.223 0.024 0.000 3.217 337 L HA 0.277 4.646 4.340 0.048 0.000 0.288 337 L C 0.888 177.752 176.870 -0.010 0.000 1.202 337 L CA 0.207 55.041 54.840 -0.009 0.000 1.027 337 L CB 0.652 42.662 42.059 -0.082 0.000 1.427 337 L HN 0.185 nan 8.230 nan 0.000 0.600 338 G N 1.392 110.191 108.800 -0.002 0.000 2.166 338 G HA2 -0.296 3.693 3.960 0.048 0.000 0.260 338 G HA3 -0.296 3.693 3.960 0.048 0.000 0.260 338 G C 0.503 175.397 174.900 -0.011 0.000 0.986 338 G CA 0.365 45.464 45.100 -0.002 0.000 0.683 338 G HN 0.351 nan 8.290 nan 0.000 0.527 339 R N -0.714 119.773 120.500 -0.022 0.000 2.580 339 R HA 0.527 4.896 4.340 0.048 0.000 0.267 339 R C 1.452 177.744 176.300 -0.013 0.000 1.125 339 R CA -0.044 56.039 56.100 -0.028 0.000 1.188 339 R CB 0.385 30.653 30.300 -0.053 0.000 1.155 339 R HN 0.192 nan 8.270 nan 0.000 0.586 340 K N -0.120 120.272 120.400 -0.013 0.000 2.334 340 K HA 0.051 4.400 4.320 0.048 0.000 0.195 340 K C 0.196 176.804 176.600 0.013 0.000 1.045 340 K CA 0.403 56.691 56.287 0.002 0.000 1.004 340 K CB 0.572 33.071 32.500 -0.002 0.000 0.837 340 K HN 0.554 nan 8.250 nan 0.000 0.510 341 S N 0.196 115.890 115.700 -0.010 0.000 2.588 341 S HA 0.332 4.831 4.470 0.048 0.000 0.275 341 S C -1.226 173.331 174.600 -0.071 0.000 1.130 341 S CA -1.240 56.952 58.200 -0.014 0.000 0.855 341 S CB 1.853 65.038 63.200 -0.024 0.000 1.116 341 S HN -0.122 nan 8.310 nan 0.000 0.472 342 D N 0.822 121.163 120.400 -0.099 0.000 2.378 342 D HA 0.386 5.055 4.640 0.048 0.000 0.238 342 D C -0.234 175.865 176.300 -0.335 0.000 1.180 342 D CA 0.234 54.104 54.000 -0.216 0.000 0.895 342 D CB 0.289 40.920 40.800 -0.282 0.000 1.192 342 D HN 0.557 nan 8.370 nan 0.000 0.438 343 I N 1.416 121.793 120.570 -0.322 0.000 2.377 343 I HA 0.242 4.441 4.170 0.048 0.000 0.293 343 I C -0.464 175.488 176.117 -0.274 0.000 0.987 343 I CA -0.740 60.383 61.300 -0.294 0.000 1.185 343 I CB 0.800 38.656 38.000 -0.240 0.000 1.341 343 I HN 0.203 nan 8.210 nan 0.000 0.455 344 Y N 4.576 124.835 120.300 -0.070 0.000 2.419 344 Y HA 0.656 5.234 4.550 0.047 0.000 0.328 344 Y C -0.115 175.738 175.900 -0.078 0.000 1.162 344 Y CA -1.094 56.974 58.100 -0.054 0.000 1.174 344 Y CB 2.087 40.504 38.460 -0.071 0.000 1.228 344 Y HN 0.145 nan 8.280 nan 0.000 0.473 345 V N 1.750 121.756 119.914 0.153 0.000 2.638 345 V HA 0.730 4.879 4.120 0.048 0.000 0.306 345 V C -0.742 175.373 176.094 0.035 0.000 1.052 345 V CA -0.966 61.365 62.300 0.051 0.000 0.885 345 V CB 1.546 33.394 31.823 0.042 0.000 0.999 345 V HN 0.826 nan 8.190 nan 0.000 0.424 346 A N 5.522 128.305 122.820 -0.062 0.000 2.304 346 A HA 0.931 5.280 4.320 0.048 0.000 0.314 346 A C -0.995 176.570 177.584 -0.031 0.000 1.187 346 A CA -0.369 51.593 52.037 -0.124 0.000 0.810 346 A CB 0.633 19.278 19.000 -0.592 0.000 1.183 346 A HN 0.738 nan 8.150 nan 0.000 0.487 347 I N 2.979 123.617 120.570 0.113 0.000 2.406 347 I HA 0.570 4.769 4.170 0.048 0.000 0.290 347 I C -0.048 176.081 176.117 0.019 0.000 0.999 347 I CA -0.493 60.852 61.300 0.075 0.000 1.124 347 I CB 2.115 40.177 38.000 0.104 0.000 1.289 347 I HN 0.570 nan 8.210 nan 0.000 0.441 348 V N 2.116 121.984 119.914 -0.076 0.000 3.167 348 V HA 0.983 5.132 4.120 0.048 0.000 0.310 348 V C -0.312 175.744 176.094 -0.064 0.000 1.207 348 V CA -0.517 61.633 62.300 -0.251 0.000 1.059 348 V CB 1.654 33.054 31.823 -0.705 0.000 1.079 348 V HN 0.781 nan 8.190 nan 0.000 0.446 349 S N -0.553 115.167 115.700 0.034 0.000 2.973 349 S HA 0.450 4.949 4.470 0.048 0.000 0.317 349 S C 0.373 174.873 174.600 -0.167 0.000 1.196 349 S CA 0.224 58.282 58.200 -0.237 0.000 0.894 349 S CB 1.066 63.803 63.200 -0.772 0.000 1.292 349 S HN 1.197 nan 8.310 nan 0.000 0.614 350 D N 0.876 121.086 120.400 -0.318 0.000 2.310 350 D HA 0.085 4.754 4.640 0.048 0.000 0.212 350 D C 1.712 177.842 176.300 -0.283 0.000 0.965 350 D CA 1.150 54.983 54.000 -0.279 0.000 0.879 350 D CB -0.603 40.041 40.800 -0.259 0.000 0.921 350 D HN 0.682 nan 8.370 nan 0.000 0.510 351 A N -0.087 122.521 122.820 -0.352 0.000 2.131 351 A HA -0.172 4.177 4.320 0.048 0.000 0.220 351 A C 1.078 178.278 177.584 -0.641 0.000 1.158 351 A CA 1.330 53.068 52.037 -0.498 0.000 0.665 351 A CB -0.817 17.822 19.000 -0.602 0.000 0.795 351 A HN 0.506 nan 8.150 nan 0.000 0.460 352 H N -1.510 117.470 119.070 -0.149 0.000 2.592 352 H HA 0.259 4.843 4.556 0.047 0.000 0.279 352 H C 0.088 175.286 175.328 -0.216 0.000 1.089 352 H CA -0.073 55.921 56.048 -0.091 0.000 1.150 352 H CB -0.256 29.560 29.762 0.089 0.000 1.575 352 H HN 0.614 nan 8.280 nan 0.000 0.547 353 N N 0.426 118.970 118.700 -0.259 0.000 2.727 353 N HA -0.181 4.588 4.740 0.048 0.000 0.249 353 N C 0.567 175.943 175.510 -0.222 0.000 1.048 353 N CA 0.475 53.297 53.050 -0.379 0.000 0.714 353 N CB -0.673 37.276 38.487 -0.896 0.000 0.959 353 N HN 0.369 nan 8.380 nan 0.000 0.544 354 V N -4.011 115.822 119.914 -0.135 0.000 3.604 354 V HA 0.352 4.501 4.120 0.048 0.000 0.277 354 V C 0.844 176.800 176.094 -0.229 0.000 1.399 354 V CA 0.699 62.967 62.300 -0.054 0.000 1.034 354 V CB 0.050 31.924 31.823 0.085 0.000 0.824 354 V HN 0.511 nan 8.190 nan 0.000 0.439 355 C N -0.476 118.523 119.300 -0.502 0.000 3.318 355 C HA 0.870 5.359 4.460 0.048 0.000 0.322 355 C C 0.434 174.841 174.990 -0.972 0.000 1.398 355 C CA -0.158 58.115 59.018 -1.241 0.000 1.339 355 C CB 1.058 28.130 27.740 -1.114 0.000 1.668 355 C HN 0.668 nan 8.230 nan 0.000 0.462 356 S N 0.731 115.744 115.700 -1.145 0.000 2.600 356 S HA 0.301 4.800 4.470 0.048 0.000 0.265 356 S C -0.044 174.501 174.600 -0.091 0.000 1.325 356 S CA -0.233 57.764 58.200 -0.338 0.000 1.002 356 S CB 0.370 63.600 63.200 0.050 0.000 0.921 356 S HN 1.000 nan 8.310 nan 0.000 0.554 357 K N 0.503 120.881 120.400 -0.037 0.000 2.504 357 K HA 0.116 4.464 4.320 0.048 0.000 0.278 357 K C 1.411 177.983 176.600 -0.047 0.000 1.025 357 K CA 1.412 57.669 56.287 -0.049 0.000 1.093 357 K CB -0.425 32.059 32.500 -0.028 0.000 0.873 357 K HN 1.243 nan 8.250 nan 0.000 0.483 358 G N 3.246 111.988 108.800 -0.098 0.000 2.199 358 G HA2 -0.249 3.740 3.960 0.048 0.000 0.254 358 G HA3 -0.249 3.740 3.960 0.048 0.000 0.254 358 G C -0.074 174.745 174.900 -0.136 0.000 0.982 358 G CA 0.418 45.453 45.100 -0.109 0.000 0.632 358 G HN 0.784 nan 8.290 nan 0.000 0.529 359 H N -1.143 117.941 119.070 0.024 0.000 2.495 359 H HA 0.720 5.304 4.556 0.047 0.000 0.350 359 H C -0.570 174.734 175.328 -0.039 0.000 1.202 359 H CA -0.058 56.063 56.048 0.122 0.000 1.322 359 H CB 0.828 30.728 29.762 0.230 0.000 1.544 359 H HN 0.228 nan 8.280 nan 0.000 0.565 360 Y N 0.049 120.455 120.300 0.176 0.000 2.512 360 Y HA 0.357 4.934 4.550 0.045 0.000 0.348 360 Y C -0.821 175.150 175.900 0.118 0.000 0.990 360 Y CA -0.837 57.311 58.100 0.081 0.000 1.033 360 Y CB 1.408 39.870 38.460 0.003 0.000 1.259 360 Y HN 0.282 nan 8.280 nan 0.000 0.461 361 L N 3.089 124.429 121.223 0.195 0.000 2.287 361 L HA 0.812 5.181 4.340 0.048 0.000 0.287 361 L C -0.416 176.518 176.870 0.106 0.000 1.022 361 L CA -0.902 54.030 54.840 0.154 0.000 0.814 361 L CB 1.397 43.517 42.059 0.101 0.000 1.217 361 L HN 0.748 nan 8.230 nan 0.000 0.420 362 A N 5.897 128.777 122.820 0.099 0.000 2.323 362 A HA 0.707 5.056 4.320 0.048 0.000 0.305 362 A C -0.585 177.022 177.584 0.037 0.000 1.275 362 A CA -0.353 51.721 52.037 0.062 0.000 0.804 362 A CB 0.337 19.379 19.000 0.071 0.000 1.152 362 A HN 0.673 nan 8.150 nan 0.000 0.487 363 I N 3.966 124.528 120.570 -0.013 0.000 2.328 363 I HA 0.321 4.520 4.170 0.048 0.000 0.287 363 I C -0.550 175.533 176.117 -0.056 0.000 1.012 363 I CA -0.246 61.030 61.300 -0.041 0.000 1.195 363 I CB 1.193 39.147 38.000 -0.077 0.000 1.350 363 I HN 0.489 nan 8.210 nan 0.000 0.464 364 I N 6.113 126.647 120.570 -0.061 0.000 2.353 364 I HA 0.367 4.566 4.170 0.048 0.000 0.293 364 I C 0.223 176.273 176.117 -0.111 0.000 0.992 364 I CA -0.050 61.190 61.300 -0.099 0.000 1.268 364 I CB 1.410 39.297 38.000 -0.188 0.000 1.387 364 I HN 0.611 nan 8.210 nan 0.000 0.478 365 S N 3.295 118.946 115.700 -0.082 0.000 2.569 365 S HA 0.835 5.334 4.470 0.048 0.000 0.280 365 S C -0.634 173.915 174.600 -0.086 0.000 1.111 365 S CA -0.679 57.477 58.200 -0.074 0.000 0.887 365 S CB 2.484 65.664 63.200 -0.033 0.000 1.095 365 S HN 0.664 nan 8.310 nan 0.000 0.476 366 T N 0.637 115.134 114.554 -0.095 0.000 2.749 366 T HA 0.500 4.879 4.350 0.048 0.000 0.310 366 T C -1.548 173.109 174.700 -0.072 0.000 1.496 366 T CA -0.758 61.277 62.100 -0.108 0.000 1.006 366 T CB 0.866 69.647 68.868 -0.145 0.000 1.457 366 T HN 0.715 nan 8.240 nan 0.000 0.497 367 I N 2.914 123.446 120.570 -0.063 0.000 2.471 367 I HA 0.313 4.512 4.170 0.048 0.000 0.286 367 I C 0.505 176.595 176.117 -0.045 0.000 1.079 367 I CA -0.377 60.898 61.300 -0.042 0.000 1.398 367 I CB 0.656 38.639 38.000 -0.028 0.000 1.403 367 I HN 0.509 nan 8.210 nan 0.000 0.530 368 I N 7.149 127.698 120.570 -0.035 0.000 2.648 368 I HA -0.042 4.157 4.170 0.048 0.000 0.284 368 I C 1.255 177.359 176.117 -0.022 0.000 1.153 368 I CA 0.706 61.990 61.300 -0.027 0.000 1.426 368 I CB 0.363 38.356 38.000 -0.012 0.000 1.381 368 I HN 0.753 nan 8.210 nan 0.000 0.571 369 E N 2.724 122.912 120.200 -0.020 0.000 2.665 369 E HA 0.103 4.482 4.350 0.048 0.000 0.225 369 E C 0.164 176.759 176.600 -0.009 0.000 0.922 369 E CA -0.281 56.110 56.400 -0.015 0.000 1.242 369 E CB 0.630 30.318 29.700 -0.019 0.000 1.197 369 E HN 0.657 nan 8.360 nan 0.000 0.581 370 T N -0.722 113.829 114.554 -0.006 0.000 2.910 370 T HA 0.251 4.630 4.350 0.048 0.000 0.287 370 T C 0.186 174.890 174.700 0.008 0.000 1.050 370 T CA -0.077 62.024 62.100 0.000 0.000 1.011 370 T CB 1.639 70.507 68.868 0.001 0.000 1.195 370 T HN -0.014 nan 8.240 nan 0.000 0.540 371 D N -0.693 119.712 120.400 0.009 0.000 2.363 371 D HA 0.105 4.774 4.640 0.048 0.000 0.220 371 D C 0.275 176.585 176.300 0.018 0.000 0.994 371 D CA 0.306 54.313 54.000 0.012 0.000 0.890 371 D CB -0.118 40.687 40.800 0.007 0.000 0.906 371 D HN 0.376 nan 8.370 nan 0.000 0.530 372 K N 0.348 120.762 120.400 0.024 0.000 2.606 372 K HA 0.297 4.646 4.320 0.048 0.000 0.196 372 K C -2.042 174.604 176.600 0.078 0.000 1.048 372 K CA -2.046 54.265 56.287 0.040 0.000 1.017 372 K CB 1.908 34.425 32.500 0.028 0.000 1.413 372 K HN -0.155 nan 8.250 nan 0.000 0.568 373 P HA -0.196 nan 4.420 nan 0.000 0.216 373 P C 0.735 178.105 177.300 0.118 0.000 1.150 373 P CA 1.291 64.448 63.100 0.095 0.000 0.837 373 P CB 0.173 31.941 31.700 0.114 0.000 0.786 374 H N -0.876 118.213 119.070 0.031 0.000 2.319 374 H HA -0.106 4.477 4.556 0.044 0.000 0.297 374 H C 2.014 177.404 175.328 0.104 0.000 1.097 374 H CA 1.146 57.253 56.048 0.098 0.000 1.285 374 H CB -0.531 29.293 29.762 0.103 0.000 1.368 374 H HN 0.161 nan 8.280 nan 0.000 0.495 375 I N 0.957 121.638 120.570 0.185 0.000 2.439 375 I HA -0.185 4.014 4.170 0.048 0.000 0.251 375 I C 2.228 178.361 176.117 0.027 0.000 1.139 375 I CA 0.890 62.254 61.300 0.107 0.000 1.438 375 I CB -0.220 37.823 38.000 0.072 0.000 1.085 375 I HN 0.257 nan 8.210 nan 0.000 0.427 376 E N 0.889 121.085 120.200 -0.007 0.000 2.130 376 E HA -0.217 4.162 4.350 0.048 0.000 0.196 376 E C 2.070 178.576 176.600 -0.157 0.000 0.998 376 E CA 1.181 57.539 56.400 -0.070 0.000 0.806 376 E CB -0.090 29.570 29.700 -0.068 0.000 0.738 376 E HN 0.519 nan 8.360 nan 0.000 0.459 377 L N 0.534 121.612 121.223 -0.241 0.000 2.554 377 L HA -0.031 4.338 4.340 0.048 0.000 0.226 377 L C 2.192 178.710 176.870 -0.587 0.000 1.137 377 L CA 0.051 54.575 54.840 -0.526 0.000 0.863 377 L CB -0.081 41.463 42.059 -0.857 0.000 0.985 377 L HN 0.068 nan 8.230 nan 0.000 0.451 378 E N 1.513 121.605 120.200 -0.179 0.000 2.065 378 E HA -0.213 4.166 4.350 0.048 0.000 0.201 378 E C -0.627 175.969 176.600 -0.007 0.000 1.016 378 E CA 1.923 58.366 56.400 0.071 0.000 0.818 378 E CB -0.960 28.809 29.700 0.116 0.000 0.749 378 E HN 0.225 nan 8.360 nan 0.000 0.453 379 P HA -0.209 nan 4.420 nan 0.000 0.216 379 P C 0.897 178.099 177.300 -0.164 0.000 1.154 379 P CA 2.393 65.406 63.100 -0.144 0.000 0.865 379 P CB -0.177 31.359 31.700 -0.274 0.000 0.789 380 A N -1.848 120.830 122.820 -0.238 0.000 1.930 380 A HA -0.104 4.245 4.320 0.048 0.000 0.215 380 A C 1.888 179.441 177.584 -0.052 0.000 1.176 380 A CA 0.889 52.806 52.037 -0.200 0.000 0.632 380 A CB -1.577 17.251 19.000 -0.287 0.000 0.819 380 A HN 0.003 nan 8.150 nan 0.000 0.445 381 F N 0.799 120.722 119.950 -0.045 0.000 2.120 381 F HA -0.171 4.391 4.527 0.059 0.000 0.300 381 F C 2.140 177.940 175.800 -0.000 0.000 1.095 381 F CA 1.629 59.615 58.000 -0.023 0.000 1.249 381 F CB -0.504 38.480 39.000 -0.026 0.000 0.995 381 F HN 0.191 nan 8.300 nan 0.000 0.480 382 K N -0.128 120.390 120.400 0.196 0.000 2.365 382 K HA -0.020 4.329 4.320 0.048 0.000 0.199 382 K C 1.842 178.507 176.600 0.109 0.000 1.045 382 K CA 0.499 56.864 56.287 0.130 0.000 0.962 382 K CB -0.204 32.362 32.500 0.109 0.000 0.759 382 K HN 0.300 nan 8.250 nan 0.000 0.469 383 L N 0.554 121.839 121.223 0.103 0.000 2.492 383 L HA -0.024 4.345 4.340 0.048 0.000 0.223 383 L C 1.641 178.554 176.870 0.072 0.000 1.132 383 L CA 0.511 55.407 54.840 0.092 0.000 0.850 383 L CB -0.061 42.053 42.059 0.092 0.000 0.966 383 L HN 0.157 nan 8.230 nan 0.000 0.454 384 L N -0.771 120.511 121.223 0.097 0.000 2.567 384 L HA 0.288 4.657 4.340 0.048 0.000 0.225 384 L C 1.248 178.233 176.870 0.192 0.000 1.119 384 L CA 0.218 55.121 54.840 0.105 0.000 0.871 384 L CB -0.462 41.665 42.059 0.113 0.000 1.036 384 L HN 0.366 nan 8.230 nan 0.000 0.459 385 G N 0.719 109.612 108.800 0.155 0.000 2.693 385 G HA2 -0.212 3.777 3.960 0.048 0.000 0.226 385 G HA3 -0.212 3.777 3.960 0.048 0.000 0.226 385 G C -2.609 172.399 174.900 0.180 0.000 1.354 385 G CA -1.018 44.164 45.100 0.137 0.000 0.873 385 G HN 0.063 nan 8.290 nan 0.000 0.562 386 P HA 0.425 nan 4.420 nan 0.000 0.265 386 P C -0.065 177.405 177.300 0.284 0.000 1.193 386 P CA 0.161 63.367 63.100 0.177 0.000 0.765 386 P CB 0.361 32.120 31.700 0.100 0.000 0.823 387 I N 2.596 123.243 120.570 0.129 0.000 2.362 387 I HA 0.163 4.362 4.170 0.048 0.000 0.289 387 I C 1.519 177.692 176.117 0.093 0.000 0.994 387 I CA -0.390 60.965 61.300 0.091 0.000 1.158 387 I CB 1.526 39.524 38.000 -0.005 0.000 1.315 387 I HN 0.391 nan 8.210 nan 0.000 0.451 388 E N 3.120 123.420 120.200 0.166 0.000 2.031 388 E HA -0.157 4.221 4.350 0.048 0.000 0.193 388 E C 0.208 176.904 176.600 0.160 0.000 0.994 388 E CA 1.420 57.952 56.400 0.220 0.000 0.800 388 E CB 0.305 30.251 29.700 0.410 0.000 0.752 388 E HN 0.489 nan 8.360 nan 0.000 0.447 389 E N -0.406 119.846 120.200 0.087 0.000 2.372 389 E HA 0.256 4.635 4.350 0.048 0.000 0.279 389 E C -1.766 174.655 176.600 -0.298 0.000 0.946 389 E CA -0.424 55.886 56.400 -0.150 0.000 0.769 389 E CB 1.465 31.048 29.700 -0.196 0.000 1.230 389 E HN -0.178 nan 8.360 nan 0.000 0.442 390 K N 2.487 122.583 120.400 -0.506 0.000 2.221 390 K HA 0.558 4.906 4.320 0.048 0.000 0.258 390 K C -0.974 175.164 176.600 -0.770 0.000 0.944 390 K CA -0.652 55.370 56.287 -0.441 0.000 0.823 390 K CB 1.319 33.623 32.500 -0.326 0.000 1.113 390 K HN 0.307 nan 8.250 nan 0.000 0.431 391 F N 3.097 122.895 119.950 -0.253 0.000 2.445 391 F HA 0.373 4.931 4.527 0.053 0.000 0.348 391 F C -0.201 175.256 175.800 -0.572 0.000 1.125 391 F CA -1.034 56.739 58.000 -0.378 0.000 0.983 391 F CB 1.184 39.947 39.000 -0.395 0.000 1.198 391 F HN 0.126 nan 8.300 nan 0.000 0.436 392 M N 3.033 122.441 119.600 -0.320 0.000 2.180 392 M HA 0.593 5.102 4.480 0.048 0.000 0.350 392 M C 0.136 176.271 176.300 -0.274 0.000 1.125 392 M CA -0.473 54.652 55.300 -0.292 0.000 1.031 392 M CB 1.188 33.678 32.600 -0.184 0.000 1.623 392 M HN 0.720 nan 8.290 nan 0.000 0.451 393 G N 3.985 112.628 108.800 -0.262 0.000 2.719 393 G HA2 0.730 4.719 3.960 0.048 0.000 0.298 393 G HA3 0.730 4.719 3.960 0.048 0.000 0.298 393 G C -1.172 173.763 174.900 0.059 0.000 1.433 393 G CA -0.530 44.590 45.100 0.035 0.000 1.034 393 G HN 0.655 nan 8.290 nan 0.000 0.517 394 I N 1.458 122.100 120.570 0.120 0.000 2.392 394 I HA 0.651 4.850 4.170 0.048 0.000 0.295 394 I C 0.435 176.614 176.117 0.104 0.000 0.985 394 I CA -0.651 60.700 61.300 0.086 0.000 1.221 394 I CB 2.104 40.152 38.000 0.080 0.000 1.366 394 I HN 0.569 nan 8.210 nan 0.000 0.467 395 A N 5.138 128.002 122.820 0.073 0.000 2.393 395 A HA 0.568 4.917 4.320 0.048 0.000 0.306 395 A C -0.846 176.742 177.584 0.006 0.000 1.050 395 A CA -0.565 51.519 52.037 0.079 0.000 0.724 395 A CB 1.456 20.518 19.000 0.104 0.000 1.248 395 A HN 0.738 nan 8.150 nan 0.000 0.424 396 E N 2.102 122.280 120.200 -0.036 0.000 2.216 396 E HA 0.526 4.905 4.350 0.048 0.000 0.279 396 E C -1.126 175.185 176.600 -0.481 0.000 0.997 396 E CA -0.520 55.712 56.400 -0.280 0.000 0.817 396 E CB 0.807 30.274 29.700 -0.389 0.000 1.096 396 E HN 0.637 nan 8.360 nan 0.000 0.393 397 L N 5.467 126.420 121.223 -0.450 0.000 2.278 397 L HA 0.313 4.682 4.340 0.048 0.000 0.287 397 L C -0.659 175.933 176.870 -0.463 0.000 1.072 397 L CA -0.316 54.336 54.840 -0.313 0.000 0.819 397 L CB -0.046 41.932 42.059 -0.134 0.000 1.176 397 L HN 0.495 nan 8.230 nan 0.000 0.435 398 F N 1.855 121.816 119.950 0.019 0.000 2.483 398 F HA 0.565 5.120 4.527 0.047 0.000 0.329 398 F C 0.390 176.197 175.800 0.012 0.000 1.064 398 F CA -0.701 57.311 58.000 0.019 0.000 0.986 398 F CB 1.648 40.663 39.000 0.025 0.000 1.218 398 F HN 0.456 nan 8.300 nan 0.000 0.484 399 E N 0.859 121.195 120.200 0.227 0.000 2.392 399 E HA 0.456 4.835 4.350 0.048 0.000 0.279 399 E C -3.293 173.374 176.600 0.112 0.000 0.964 399 E CA -2.465 54.011 56.400 0.127 0.000 0.777 399 E CB 2.470 32.220 29.700 0.084 0.000 1.249 399 E HN 0.109 nan 8.360 nan 0.000 0.449 400 P HA 0.060 nan 4.420 nan 0.000 0.271 400 P C -0.048 177.273 177.300 0.036 0.000 1.218 400 P CA -0.181 62.943 63.100 0.041 0.000 0.780 400 P CB 0.997 32.701 31.700 0.006 0.000 0.901 401 R N 1.053 121.568 120.500 0.025 0.000 2.075 401 R HA -0.036 4.333 4.340 0.048 0.000 0.232 401 R C 0.857 177.158 176.300 0.001 0.000 1.126 401 R CA 1.269 57.380 56.100 0.018 0.000 0.963 401 R CB 0.013 30.322 30.300 0.014 0.000 0.858 401 R HN 0.634 nan 8.270 nan 0.000 0.435 402 E N -0.247 119.939 120.200 -0.024 0.000 2.299 402 E HA 0.031 4.410 4.350 0.048 0.000 0.260 402 E C -0.421 176.148 176.600 -0.051 0.000 0.944 402 E CA -0.423 55.952 56.400 -0.040 0.000 0.815 402 E CB 1.253 30.913 29.700 -0.067 0.000 1.252 402 E HN 0.091 nan 8.360 nan 0.000 0.418 403 D N -0.465 119.908 120.400 -0.045 0.000 2.349 403 D HA 0.075 4.744 4.640 0.048 0.000 0.215 403 D C 1.126 177.356 176.300 -0.118 0.000 1.016 403 D CA 0.711 54.700 54.000 -0.017 0.000 0.870 403 D CB 0.412 41.241 40.800 0.047 0.000 0.917 403 D HN 0.724 nan 8.370 nan 0.000 0.524 404 G N 0.163 108.791 108.800 -0.288 0.000 2.195 404 G HA2 -0.330 3.659 3.960 0.048 0.000 0.224 404 G HA3 -0.330 3.659 3.960 0.048 0.000 0.224 404 G C 1.148 175.749 174.900 -0.499 0.000 0.990 404 G CA 0.648 45.322 45.100 -0.711 0.000 0.639 404 G HN 0.629 nan 8.290 nan 0.000 0.514 405 S N -0.395 115.209 115.700 -0.160 0.000 2.515 405 S HA 0.152 4.651 4.470 0.048 0.000 0.231 405 S C 1.761 176.334 174.600 -0.046 0.000 0.987 405 S CA 1.536 59.718 58.200 -0.030 0.000 0.936 405 S CB 0.030 63.245 63.200 0.025 0.000 0.766 405 S HN 0.557 nan 8.310 nan 0.000 0.528 406 K N 0.817 121.166 120.400 -0.084 0.000 2.335 406 K HA 0.100 4.449 4.320 0.048 0.000 0.195 406 K C 0.754 177.322 176.600 -0.052 0.000 1.058 406 K CA 0.989 57.243 56.287 -0.054 0.000 0.988 406 K CB 0.278 32.747 32.500 -0.050 0.000 0.880 406 K HN 0.564 nan 8.250 nan 0.000 0.513 407 D N -2.052 118.288 120.400 -0.099 0.000 2.486 407 D HA 0.016 4.685 4.640 0.048 0.000 0.243 407 D C -0.243 176.021 176.300 -0.060 0.000 1.146 407 D CA -0.204 53.765 54.000 -0.051 0.000 0.821 407 D CB 0.069 40.839 40.800 -0.049 0.000 1.201 407 D HN -0.153 nan 8.370 nan 0.000 0.525 408 N N 0.222 118.800 118.700 -0.203 0.000 2.780 408 N HA -0.151 4.618 4.740 0.048 0.000 0.248 408 N C -0.914 174.380 175.510 -0.359 0.000 1.102 408 N CA 0.537 53.464 53.050 -0.205 0.000 0.697 408 N CB -1.518 37.028 38.487 0.099 0.000 1.028 408 N HN 0.498 nan 8.380 nan 0.000 0.554 409 I N 1.222 121.420 120.570 -0.619 0.000 2.464 409 I HA 0.176 4.375 4.170 0.048 0.000 0.277 409 I C -0.511 175.213 176.117 -0.654 0.000 1.040 409 I CA -0.619 60.311 61.300 -0.617 0.000 1.153 409 I CB 0.435 38.037 38.000 -0.663 0.000 1.274 409 I HN -0.061 nan 8.210 nan 0.000 0.469 410 Y N 6.629 126.765 120.300 -0.273 0.000 2.518 410 Y HA 0.482 5.061 4.550 0.048 0.000 0.344 410 Y C 0.005 175.812 175.900 -0.155 0.000 0.982 410 Y CA -0.481 57.515 58.100 -0.174 0.000 1.234 410 Y CB 0.652 39.024 38.460 -0.147 0.000 1.114 410 Y HN 0.350 nan 8.280 nan 0.000 0.515 411 L N 3.292 124.495 121.223 -0.034 0.000 2.322 411 L HA 0.541 4.910 4.340 0.048 0.000 0.279 411 L C 0.385 177.273 176.870 0.029 0.000 1.036 411 L CA -0.829 54.005 54.840 -0.010 0.000 0.807 411 L CB 1.642 43.690 42.059 -0.018 0.000 1.226 411 L HN 0.578 nan 8.230 nan 0.000 0.433 412 S N 1.999 117.716 115.700 0.028 0.000 2.669 412 S HA 0.566 5.065 4.470 0.048 0.000 0.270 412 S C -0.129 174.474 174.600 0.005 0.000 1.225 412 S CA -0.946 57.264 58.200 0.016 0.000 0.991 412 S CB 1.183 64.381 63.200 -0.004 0.000 0.987 412 S HN 0.535 nan 8.310 nan 0.000 0.552 413 R N 0.703 121.195 120.500 -0.014 0.000 2.457 413 R HA 0.471 4.840 4.340 0.048 0.000 0.284 413 R C 0.029 176.250 176.300 -0.133 0.000 1.024 413 R CA -0.489 55.603 56.100 -0.013 0.000 1.025 413 R CB 0.762 31.076 30.300 0.022 0.000 1.063 413 R HN 0.650 nan 8.270 nan 0.000 0.493 414 S N 1.477 117.138 115.700 -0.064 0.000 2.563 414 S HA -0.031 4.468 4.470 0.048 0.000 0.284 414 S C -0.427 174.086 174.600 -0.146 0.000 1.331 414 S CA -0.050 58.075 58.200 -0.125 0.000 1.047 414 S CB 0.071 63.301 63.200 0.050 0.000 0.859 414 S HN 0.241 nan 8.310 nan 0.000 0.514 415 Y N 2.549 122.927 120.300 0.130 0.000 2.569 415 Y HA 0.132 4.711 4.550 0.048 0.000 0.332 415 Y C 0.985 176.928 175.900 0.072 0.000 1.120 415 Y CA -1.097 57.072 58.100 0.116 0.000 1.416 415 Y CB -0.288 38.254 38.460 0.138 0.000 1.210 415 Y HN 0.620 nan 8.280 nan 0.000 0.528 416 D N 0.971 121.491 120.400 0.199 0.000 2.451 416 D HA 0.373 5.042 4.640 0.048 0.000 0.259 416 D C 0.884 177.229 176.300 0.074 0.000 1.201 416 D CA -0.400 53.663 54.000 0.106 0.000 1.028 416 D CB 0.634 41.487 40.800 0.088 0.000 1.095 416 D HN 0.421 nan 8.370 nan 0.000 0.539 417 A N -0.379 122.475 122.820 0.057 0.000 2.209 417 A HA 0.120 4.469 4.320 0.048 0.000 0.212 417 A C 1.103 178.744 177.584 0.096 0.000 1.158 417 A CA 0.544 52.618 52.037 0.060 0.000 0.742 417 A CB -1.162 17.867 19.000 0.048 0.000 0.790 417 A HN 0.626 nan 8.150 nan 0.000 0.472 418 S N 0.003 115.723 115.700 0.034 0.000 2.584 418 S HA 0.211 4.710 4.470 0.048 0.000 0.270 418 S C 1.061 175.494 174.600 -0.279 0.000 1.346 418 S CA 0.222 58.385 58.200 -0.062 0.000 1.018 418 S CB 0.970 64.063 63.200 -0.178 0.000 0.899 418 S HN 0.791 nan 8.310 nan 0.000 0.542 419 S N -0.083 115.265 115.700 -0.586 0.000 2.558 419 S HA 0.154 4.653 4.470 0.048 0.000 0.217 419 S C 0.353 174.635 174.600 -0.529 0.000 0.975 419 S CA 0.284 58.043 58.200 -0.735 0.000 0.912 419 S CB -0.857 61.674 63.200 -1.116 0.000 0.776 419 S HN 1.072 nan 8.310 nan 0.000 0.526 420 H N -2.629 116.267 119.070 -0.289 0.000 2.959 420 H HA 0.631 5.216 4.556 0.048 0.000 0.296 420 H C -0.757 174.464 175.328 -0.178 0.000 1.421 420 H CA -1.457 54.452 56.048 -0.231 0.000 1.206 420 H CB -0.353 29.415 29.762 0.009 0.000 1.891 420 H HN -0.073 nan 8.280 nan 0.000 0.573 421 F N 0.494 120.614 119.950 0.283 0.000 2.693 421 F HA 0.201 4.757 4.527 0.048 0.000 0.303 421 F C 1.781 177.691 175.800 0.184 0.000 1.097 421 F CA 0.005 58.106 58.000 0.169 0.000 1.330 421 F CB 0.037 39.097 39.000 0.100 0.000 1.067 421 F HN 0.568 nan 8.300 nan 0.000 0.565 422 E N 0.102 120.578 120.200 0.460 0.000 2.085 422 E HA -0.189 4.190 4.350 0.048 0.000 0.194 422 E C 2.358 179.084 176.600 0.209 0.000 0.994 422 E CA 1.756 58.312 56.400 0.261 0.000 0.801 422 E CB -0.399 29.427 29.700 0.210 0.000 0.743 422 E HN 0.401 nan 8.360 nan 0.000 0.453 423 S N 0.615 116.446 115.700 0.218 0.000 2.423 423 S HA -0.083 4.416 4.470 0.048 0.000 0.231 423 S C 1.937 176.650 174.600 0.188 0.000 1.014 423 S CA 0.803 59.103 58.200 0.167 0.000 0.965 423 S CB -0.122 63.160 63.200 0.137 0.000 0.785 423 S HN 0.133 nan 8.310 nan 0.000 0.495 424 M N 3.123 122.881 119.600 0.263 0.000 2.099 424 M HA -0.099 4.410 4.480 0.048 0.000 0.262 424 M C 2.284 178.674 176.300 0.151 0.000 1.067 424 M CA 2.370 57.837 55.300 0.277 0.000 1.124 424 M CB -1.531 31.322 32.600 0.422 0.000 1.353 424 M HN 0.616 nan 8.290 nan 0.000 0.410 425 T N -1.922 112.702 114.554 0.117 0.000 2.867 425 T HA -0.106 4.273 4.350 0.048 0.000 0.268 425 T C 1.296 176.022 174.700 0.043 0.000 1.057 425 T CA 1.453 63.577 62.100 0.040 0.000 1.136 425 T CB -0.602 68.278 68.868 0.021 0.000 0.874 425 T HN 0.267 nan 8.240 nan 0.000 0.466 426 D N 1.659 122.101 120.400 0.071 0.000 2.104 426 D HA -0.093 4.576 4.640 0.048 0.000 0.194 426 D C 1.932 178.271 176.300 0.066 0.000 0.994 426 D CA 1.396 55.434 54.000 0.063 0.000 0.830 426 D CB -0.691 40.154 40.800 0.075 0.000 0.959 426 D HN 0.371 nan 8.370 nan 0.000 0.452 427 D N -0.106 120.343 120.400 0.082 0.000 2.092 427 D HA -0.130 4.539 4.640 0.048 0.000 0.193 427 D C 2.136 178.479 176.300 0.072 0.000 0.994 427 D CA 0.753 54.801 54.000 0.080 0.000 0.828 427 D CB -0.205 40.649 40.800 0.090 0.000 0.963 427 D HN -0.032 nan 8.370 nan 0.000 0.450 428 V N 0.692 120.639 119.914 0.055 0.000 2.231 428 V HA -0.331 3.818 4.120 0.048 0.000 0.250 428 V C 2.479 178.614 176.094 0.067 0.000 1.058 428 V CA 2.292 64.612 62.300 0.034 0.000 1.022 428 V CB -0.493 31.310 31.823 -0.032 0.000 0.640 428 V HN 0.268 nan 8.190 nan 0.000 0.445 429 K N -0.456 119.972 120.400 0.048 0.000 2.063 429 K HA -0.244 4.105 4.320 0.048 0.000 0.208 429 K C 1.995 178.687 176.600 0.153 0.000 1.048 429 K CA 1.866 58.197 56.287 0.074 0.000 0.928 429 K CB -0.397 32.120 32.500 0.029 0.000 0.713 429 K HN 0.537 nan 8.250 nan 0.000 0.442 430 D N 1.058 121.526 120.400 0.113 0.000 2.092 430 D HA -0.147 4.522 4.640 0.048 0.000 0.193 430 D C 1.750 178.153 176.300 0.172 0.000 0.994 430 D CA 1.257 55.332 54.000 0.125 0.000 0.828 430 D CB -0.052 40.798 40.800 0.083 0.000 0.963 430 D HN 0.110 nan 8.370 nan 0.000 0.450 431 I N -0.534 120.118 120.570 0.137 0.000 2.226 431 I HA -0.262 3.937 4.170 0.048 0.000 0.245 431 I C 2.140 178.291 176.117 0.057 0.000 1.100 431 I CA 1.031 62.394 61.300 0.105 0.000 1.374 431 I CB -0.464 37.581 38.000 0.075 0.000 1.057 431 I HN 0.124 nan 8.210 nan 0.000 0.413 432 Y N 0.846 121.139 120.300 -0.013 0.000 2.165 432 Y HA -0.352 4.227 4.550 0.048 0.000 0.286 432 Y C 2.374 178.252 175.900 -0.037 0.000 1.155 432 Y CA 1.792 59.866 58.100 -0.045 0.000 1.164 432 Y CB -0.347 38.107 38.460 -0.011 0.000 0.978 432 Y HN 0.105 nan 8.280 nan 0.000 0.513 433 F N 0.506 120.499 119.950 0.071 0.000 2.113 433 F HA -0.144 4.412 4.527 0.048 0.000 0.297 433 F C 2.381 178.114 175.800 -0.112 0.000 1.103 433 F CA 1.743 59.741 58.000 -0.004 0.000 1.248 433 F CB -0.351 38.677 39.000 0.047 0.000 0.999 433 F HN -0.151 nan 8.300 nan 0.000 0.475 434 R N -0.336 120.235 120.500 0.120 0.000 2.091 434 R HA -0.153 4.216 4.340 0.048 0.000 0.238 434 R C 2.094 178.173 176.300 -0.368 0.000 1.136 434 R CA 1.716 57.844 56.100 0.048 0.000 0.959 434 R CB -0.751 29.699 30.300 0.250 0.000 0.856 434 R HN 0.246 nan 8.270 nan 0.000 0.437 435 V N -0.004 119.512 119.914 -0.663 0.000 2.379 435 V HA -0.178 3.971 4.120 0.048 0.000 0.245 435 V C 2.286 178.015 176.094 -0.610 0.000 1.044 435 V CA 2.204 63.940 62.300 -0.940 0.000 1.036 435 V CB -0.278 31.067 31.823 -0.796 0.000 0.664 435 V HN 0.581 nan 8.190 nan 0.000 0.453 436 T N -3.563 110.632 114.554 -0.599 0.000 3.037 436 T HA 0.313 4.692 4.350 0.048 0.000 0.251 436 T C 1.608 176.036 174.700 -0.453 0.000 1.079 436 T CA 1.041 62.841 62.100 -0.500 0.000 1.067 436 T CB 0.807 69.291 68.868 -0.640 0.000 0.948 436 T HN 0.918 nan 8.240 nan 0.000 0.496 437 G N 1.312 109.694 108.800 -0.696 0.000 2.179 437 G HA2 -0.191 3.798 3.960 0.048 0.000 0.260 437 G HA3 -0.191 3.798 3.960 0.048 0.000 0.260 437 G C -0.050 173.990 174.900 -1.435 0.000 0.977 437 G CA 0.290 44.792 45.100 -0.998 0.000 0.641 437 G HN 0.775 nan 8.290 nan 0.000 0.533 438 H N -0.119 118.549 119.070 -0.670 0.000 2.768 438 H HA 0.421 5.006 4.556 0.048 0.000 0.371 438 H C -2.695 172.700 175.328 0.111 0.000 1.151 438 H CA -1.704 54.192 56.048 -0.254 0.000 1.165 438 H CB 2.127 31.840 29.762 -0.081 0.000 1.722 438 H HN 0.058 nan 8.280 nan 0.000 0.543 439 P HA -0.026 nan 4.420 nan 0.000 0.272 439 P C -0.067 177.441 177.300 0.346 0.000 1.223 439 P CA -0.639 62.767 63.100 0.511 0.000 0.784 439 P CB 0.690 32.589 31.700 0.331 0.000 0.923 440 L N 4.144 125.479 121.223 0.186 0.000 2.500 440 L HA 0.127 4.496 4.340 0.048 0.000 0.272 440 L C -0.806 175.984 176.870 -0.133 0.000 1.149 440 L CA 0.312 55.022 54.840 -0.218 0.000 0.897 440 L CB -0.215 41.562 42.059 -0.469 0.000 1.178 440 L HN 0.037 nan 8.230 nan 0.000 0.473 441 V N 7.377 127.218 119.914 -0.122 0.000 2.357 441 V HA 0.316 4.465 4.120 0.048 0.000 0.284 441 V C 0.230 176.234 176.094 -0.150 0.000 1.018 441 V CA -0.631 61.613 62.300 -0.093 0.000 0.841 441 V CB 1.372 33.183 31.823 -0.020 0.000 0.991 441 V HN 0.605 nan 8.190 nan 0.000 0.437 442 L N 5.312 126.408 121.223 -0.211 0.000 2.319 442 L HA 0.472 4.841 4.340 0.048 0.000 0.280 442 L C 0.784 177.571 176.870 -0.139 0.000 1.099 442 L CA 0.166 54.846 54.840 -0.267 0.000 0.828 442 L CB 0.551 42.263 42.059 -0.578 0.000 1.150 442 L HN 0.778 nan 8.230 nan 0.000 0.442 443 K N 0.000 120.386 120.400 -0.024 0.000 2.780 443 K HA 0.000 4.349 4.320 0.048 0.000 0.191 443 K CA 0.000 56.326 56.287 0.065 0.000 0.838 443 K CB 0.000 32.517 32.500 0.028 0.000 1.064 443 K HN 0.000 nan 8.250 nan 0.000 0.543