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 1kbp_1_B DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.363 176.300 0.106 0.000 0.893 9 R CA 0.000 56.229 56.100 0.215 0.000 0.921 9 R CB 0.000 30.398 30.300 0.163 0.000 0.687 10 D N 1.491 121.918 120.400 0.045 0.000 2.399 10 D HA 0.126 4.764 4.640 -0.003 0.000 0.241 10 D C 0.228 176.394 176.300 -0.224 0.000 1.133 10 D CA 0.436 54.412 54.000 -0.040 0.000 0.890 10 D CB 0.697 41.569 40.800 0.122 0.000 1.201 10 D HN 0.187 nan 8.370 nan 0.000 0.432 11 M N 3.485 122.801 119.600 -0.474 0.000 2.245 11 M HA 0.132 4.610 4.480 -0.003 0.000 0.344 11 M C -1.852 174.408 176.300 -0.067 0.000 1.170 11 M CA -1.094 53.796 55.300 -0.683 0.000 1.135 11 M CB 0.467 32.552 32.600 -0.858 0.000 1.574 11 M HN 0.103 nan 8.290 nan 0.000 0.452 12 P HA 0.055 nan 4.420 nan 0.000 0.272 12 P C 0.412 177.867 177.300 0.257 0.000 1.223 12 P CA -0.144 63.034 63.100 0.129 0.000 0.784 12 P CB 0.744 32.515 31.700 0.119 0.000 0.923 13 L N 1.484 122.825 121.223 0.195 0.000 2.137 13 L HA -0.249 4.089 4.340 -0.003 0.000 0.213 13 L C 1.775 178.809 176.870 0.274 0.000 1.085 13 L CA 2.371 57.324 54.840 0.189 0.000 0.760 13 L CB -0.980 41.105 42.059 0.044 0.000 0.893 13 L HN 0.493 nan 8.230 nan 0.000 0.434 14 D N -2.193 118.319 120.400 0.188 0.000 2.355 14 D HA -0.044 4.594 4.640 -0.003 0.000 0.218 14 D C 0.781 177.147 176.300 0.109 0.000 1.004 14 D CA -0.052 54.032 54.000 0.140 0.000 0.880 14 D CB -0.054 40.802 40.800 0.093 0.000 0.911 14 D HN 0.007 nan 8.370 nan 0.000 0.528 15 S N 1.866 117.610 115.700 0.073 0.000 2.642 15 S HA -0.084 4.384 4.470 -0.003 0.000 0.308 15 S C 1.113 175.642 174.600 -0.119 0.000 1.255 15 S CA 0.307 58.431 58.200 -0.126 0.000 1.057 15 S CB 0.540 63.449 63.200 -0.485 0.000 0.785 15 S HN 0.449 nan 8.310 nan 0.000 0.500 16 D N 2.614 122.964 120.400 -0.082 0.000 2.271 16 D HA -0.132 4.506 4.640 -0.003 0.000 0.207 16 D C 1.492 177.764 176.300 -0.047 0.000 0.983 16 D CA 0.695 54.677 54.000 -0.031 0.000 0.878 16 D CB -0.295 40.497 40.800 -0.013 0.000 0.920 16 D HN 0.362 nan 8.370 nan 0.000 0.479 17 V N -0.520 119.271 119.914 -0.204 0.000 2.719 17 V HA -0.110 4.009 4.120 -0.003 0.000 0.252 17 V C 1.262 177.354 176.094 -0.002 0.000 1.065 17 V CA 0.816 63.011 62.300 -0.176 0.000 1.086 17 V CB -0.557 31.046 31.823 -0.367 0.000 0.700 17 V HN -0.015 nan 8.190 nan 0.000 0.467 18 F N 0.172 120.139 119.950 0.028 0.000 2.765 18 F HA 0.382 4.907 4.527 -0.003 0.000 0.302 18 F C 1.215 177.049 175.800 0.057 0.000 1.111 18 F CA -0.865 57.162 58.000 0.045 0.000 1.359 18 F CB -0.777 38.230 39.000 0.011 0.000 1.097 18 F HN 0.008 nan 8.300 nan 0.000 0.577 19 R N 0.624 121.253 120.500 0.214 0.000 2.640 19 R HA 0.158 4.497 4.340 -0.003 0.000 0.270 19 R C -0.250 176.137 176.300 0.144 0.000 1.024 19 R CA -0.153 56.037 56.100 0.150 0.000 1.085 19 R CB 0.332 30.695 30.300 0.105 0.000 0.963 19 R HN 0.004 nan 8.270 nan 0.000 0.426 20 V N 5.224 125.209 119.914 0.118 0.000 2.407 20 V HA 0.472 4.591 4.120 -0.003 0.000 0.278 20 V C -1.958 174.192 176.094 0.094 0.000 1.037 20 V CA -2.246 60.118 62.300 0.108 0.000 0.900 20 V CB 1.256 33.134 31.823 0.093 0.000 0.983 20 V HN 0.750 nan 8.190 nan 0.000 0.459 21 P HA 0.165 nan 4.420 nan 0.000 0.261 21 P C -2.621 174.720 177.300 0.067 0.000 1.173 21 P CA -0.485 62.664 63.100 0.083 0.000 0.760 21 P CB -0.078 31.678 31.700 0.094 0.000 0.783 22 P HA 0.356 nan 4.420 nan 0.000 0.277 22 P C 0.101 177.432 177.300 0.053 0.000 1.240 22 P CA 0.393 63.526 63.100 0.054 0.000 0.798 22 P CB 0.950 32.678 31.700 0.047 0.000 0.979 23 G N 0.655 109.495 108.800 0.066 0.000 2.428 23 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.681 23 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.681 23 G C -1.965 173.000 174.900 0.108 0.000 1.340 23 G CA -0.984 44.165 45.100 0.082 0.000 0.915 23 G HN 0.544 nan 8.290 nan 0.000 0.645 24 Y N 2.472 122.794 120.300 0.037 0.000 2.436 24 Y HA 0.468 5.016 4.550 -0.003 0.000 0.336 24 Y C 1.345 177.278 175.900 0.056 0.000 1.049 24 Y CA 0.702 58.828 58.100 0.043 0.000 1.294 24 Y CB 0.340 38.819 38.460 0.033 0.000 1.179 24 Y HN 0.986 nan 8.280 nan 0.000 0.520 25 N N 3.698 122.003 118.700 -0.658 0.000 2.714 25 N HA -0.228 4.511 4.740 -0.003 0.000 0.253 25 N C -1.269 174.162 175.510 -0.131 0.000 1.024 25 N CA 0.268 53.031 53.050 -0.478 0.000 0.726 25 N CB -0.691 37.371 38.487 -0.707 0.000 0.908 25 N HN 0.768 nan 8.380 nan 0.000 0.542 26 A N 1.420 124.209 122.820 -0.051 0.000 2.328 26 A HA 0.521 4.839 4.320 -0.003 0.000 0.284 26 A C -2.151 175.474 177.584 0.069 0.000 1.160 26 A CA -1.069 50.979 52.037 0.018 0.000 0.818 26 A CB 0.608 19.629 19.000 0.034 0.000 1.087 26 A HN 0.189 nan 8.150 nan 0.000 0.504 27 P HA 0.098 nan 4.420 nan 0.000 0.263 27 P C -0.423 176.980 177.300 0.172 0.000 1.195 27 P CA 0.503 63.690 63.100 0.145 0.000 0.762 27 P CB 0.407 32.060 31.700 -0.077 0.000 0.799 28 Q N 1.773 121.711 119.800 0.230 0.000 2.587 28 Q HA 0.417 4.756 4.340 -0.003 0.000 0.293 28 Q C -0.736 175.394 176.000 0.217 0.000 1.083 28 Q CA -0.977 54.942 55.803 0.193 0.000 0.792 28 Q CB 1.197 30.029 28.738 0.158 0.000 1.484 28 Q HN 0.241 nan 8.270 nan 0.000 0.446 29 Q N -0.846 119.068 119.800 0.189 0.000 2.457 29 Q HA -0.128 4.210 4.340 -0.003 0.000 0.283 29 Q C -0.721 175.447 176.000 0.280 0.000 1.234 29 Q CA 0.530 56.460 55.803 0.212 0.000 0.877 29 Q CB -1.902 26.969 28.738 0.221 0.000 1.250 29 Q HN 0.472 nan 8.270 nan 0.000 0.481 30 V N 1.211 121.207 119.914 0.137 0.000 2.740 30 V HA 0.220 4.338 4.120 -0.003 0.000 0.303 30 V C 0.353 176.473 176.094 0.043 0.000 1.054 30 V CA 0.929 63.225 62.300 -0.006 0.000 1.106 30 V CB 0.439 32.026 31.823 -0.392 0.000 0.957 30 V HN 0.511 nan 8.190 nan 0.000 0.486 31 H N 2.486 121.509 119.070 -0.078 0.000 3.068 31 H HA 0.806 5.360 4.556 -0.003 0.000 0.342 31 H C -0.908 174.415 175.328 -0.009 0.000 1.284 31 H CA -1.144 54.880 56.048 -0.040 0.000 1.181 31 H CB 1.364 31.177 29.762 0.086 0.000 1.898 31 H HN 0.637 nan 8.280 nan 0.000 0.540 32 I N -0.788 119.854 120.570 0.119 0.000 3.074 32 I HA 0.934 5.102 4.170 -0.003 0.000 0.310 32 I C -1.323 174.869 176.117 0.125 0.000 1.153 32 I CA -0.908 60.395 61.300 0.006 0.000 0.993 32 I CB 2.822 40.709 38.000 -0.189 0.000 1.237 32 I HN 0.913 nan 8.210 nan 0.000 0.443 33 T N 0.040 114.618 114.554 0.040 0.000 2.769 33 T HA 0.283 4.632 4.350 -0.003 0.000 0.306 33 T C -0.939 173.736 174.700 -0.042 0.000 1.400 33 T CA -0.758 61.384 62.100 0.070 0.000 1.007 33 T CB 1.410 70.378 68.868 0.167 0.000 1.392 33 T HN 0.877 nan 8.240 nan 0.000 0.500 34 Q N -0.378 119.416 119.800 -0.011 0.000 2.364 34 Q HA 0.468 4.806 4.340 -0.003 0.000 0.267 34 Q C 0.871 176.828 176.000 -0.073 0.000 0.999 34 Q CA 0.380 56.150 55.803 -0.055 0.000 0.886 34 Q CB 0.279 29.020 28.738 0.006 0.000 1.243 34 Q HN 0.999 nan 8.270 nan 0.000 0.415 35 G N 2.773 111.501 108.800 -0.121 0.000 3.377 35 G HA2 0.122 4.080 3.960 -0.003 0.000 0.257 35 G HA3 0.122 4.080 3.960 -0.003 0.000 0.257 35 G C -0.723 174.106 174.900 -0.118 0.000 1.038 35 G CA 0.239 45.260 45.100 -0.131 0.000 0.809 35 G HN 0.794 nan 8.290 nan 0.000 0.526 36 D N -1.189 119.159 120.400 -0.087 0.000 2.812 36 D HA 0.206 4.844 4.640 -0.003 0.000 0.318 36 D C 0.855 177.138 176.300 -0.028 0.000 1.234 36 D CA -0.857 53.102 54.000 -0.068 0.000 0.989 36 D CB 0.545 41.301 40.800 -0.073 0.000 1.442 36 D HN -0.183 nan 8.370 nan 0.000 0.537 37 L N 0.140 121.356 121.223 -0.013 0.000 2.131 37 L HA 0.076 4.415 4.340 -0.003 0.000 0.206 37 L C 1.780 178.652 176.870 0.005 0.000 1.087 37 L CA 1.884 56.726 54.840 0.004 0.000 0.767 37 L CB -0.185 41.879 42.059 0.009 0.000 0.917 37 L HN 0.546 nan 8.230 nan 0.000 0.441 38 V N -4.185 115.746 119.914 0.028 0.000 3.643 38 V HA 0.601 4.719 4.120 -0.003 0.000 0.280 38 V C 1.260 177.444 176.094 0.149 0.000 1.351 38 V CA 0.606 62.956 62.300 0.084 0.000 1.073 38 V CB 0.181 32.087 31.823 0.137 0.000 0.863 38 V HN 0.464 nan 8.190 nan 0.000 0.436 39 G N 2.107 110.943 108.800 0.060 0.000 2.296 39 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.188 39 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.188 39 G C 0.706 175.547 174.900 -0.098 0.000 1.000 39 G CA -0.079 45.052 45.100 0.052 0.000 0.672 39 G HN 0.781 nan 8.290 nan 0.000 0.483 40 R N 0.138 120.512 120.500 -0.210 0.000 3.863 40 R HA 0.762 5.101 4.340 -0.003 0.000 0.304 40 R C 0.051 176.212 176.300 -0.231 0.000 1.485 40 R CA 0.449 56.362 56.100 -0.311 0.000 1.355 40 R CB 0.314 30.305 30.300 -0.515 0.000 1.457 40 R HN 1.256 nan 8.270 nan 0.000 0.669 41 A N 1.514 124.199 122.820 -0.225 0.000 2.590 41 A HA 0.611 4.930 4.320 -0.003 0.000 0.296 41 A C -1.334 176.078 177.584 -0.287 0.000 1.050 41 A CA -0.893 50.999 52.037 -0.241 0.000 0.697 41 A CB 1.738 20.631 19.000 -0.178 0.000 1.277 41 A HN 0.252 nan 8.150 nan 0.000 0.411 42 M N 1.415 120.805 119.600 -0.351 0.000 2.550 42 M HA 0.543 5.021 4.480 -0.003 0.000 0.292 42 M C -1.321 174.796 176.300 -0.305 0.000 1.221 42 M CA -0.268 54.790 55.300 -0.404 0.000 0.873 42 M CB 1.884 34.053 32.600 -0.718 0.000 1.727 42 M HN 0.639 nan 8.290 nan 0.000 0.459 43 I N 3.670 124.098 120.570 -0.236 0.000 2.355 43 I HA 0.361 4.529 4.170 -0.003 0.000 0.288 43 I C -0.509 175.511 176.117 -0.162 0.000 0.999 43 I CA -0.664 60.543 61.300 -0.154 0.000 1.163 43 I CB 1.258 39.208 38.000 -0.084 0.000 1.316 43 I HN 0.395 nan 8.210 nan 0.000 0.454 44 I N 5.064 125.543 120.570 -0.151 0.000 2.353 44 I HA 0.413 4.582 4.170 -0.003 0.000 0.293 44 I C 0.136 176.284 176.117 0.051 0.000 0.992 44 I CA -0.153 61.061 61.300 -0.144 0.000 1.268 44 I CB 1.235 39.115 38.000 -0.199 0.000 1.387 44 I HN 0.453 nan 8.210 nan 0.000 0.478 45 S N 5.873 121.527 115.700 -0.077 0.000 2.541 45 S HA 0.788 5.256 4.470 -0.003 0.000 0.280 45 S C -1.050 173.456 174.600 -0.158 0.000 1.112 45 S CA -0.730 57.293 58.200 -0.295 0.000 0.925 45 S CB 2.299 65.099 63.200 -0.666 0.000 1.067 45 S HN 0.753 nan 8.310 nan 0.000 0.479 46 W N -0.082 120.975 121.300 -0.405 0.000 2.895 46 W HA 0.814 5.472 4.660 -0.002 0.000 0.377 46 W C -2.484 174.007 176.519 -0.045 0.000 1.191 46 W CA -1.059 56.169 57.345 -0.195 0.000 1.179 46 W CB 0.400 29.792 29.460 -0.113 0.000 1.469 46 W HN 0.468 nan 8.180 nan 0.000 0.577 47 V N 1.847 121.906 119.914 0.241 0.000 2.789 47 V HA 0.751 4.869 4.120 -0.003 0.000 0.311 47 V C -0.363 175.911 176.094 0.299 0.000 1.073 47 V CA -0.590 61.796 62.300 0.143 0.000 0.921 47 V CB 1.931 33.801 31.823 0.078 0.000 1.009 47 V HN 0.682 nan 8.190 nan 0.000 0.426 48 T N 1.692 116.431 114.554 0.308 0.000 2.863 48 T HA 0.621 4.969 4.350 -0.003 0.000 0.285 48 T C 0.291 175.146 174.700 0.259 0.000 1.009 48 T CA -0.755 61.524 62.100 0.297 0.000 0.989 48 T CB 1.933 71.021 68.868 0.366 0.000 1.004 48 T HN 0.428 nan 8.240 nan 0.000 0.455 49 M N 0.717 120.407 119.600 0.149 0.000 2.449 49 M HA 0.142 4.620 4.480 -0.003 0.000 0.262 49 M C 0.622 177.010 176.300 0.147 0.000 1.152 49 M CA 0.157 55.514 55.300 0.095 0.000 1.104 49 M CB -0.047 32.565 32.600 0.019 0.000 1.416 49 M HN 0.615 nan 8.290 nan 0.000 0.519 50 D N 2.001 122.436 120.400 0.058 0.000 2.120 50 D HA -0.003 4.635 4.640 -0.003 0.000 0.202 50 D C 0.456 176.835 176.300 0.131 0.000 0.972 50 D CA 1.103 55.110 54.000 0.011 0.000 0.837 50 D CB 0.405 40.973 40.800 -0.386 0.000 0.989 50 D HN 0.556 nan 8.370 nan 0.000 0.469 51 E N -1.829 118.403 120.200 0.054 0.000 2.423 51 E HA 0.264 4.612 4.350 -0.003 0.000 0.280 51 E C -2.610 173.710 176.600 -0.467 0.000 1.030 51 E CA -1.446 54.855 56.400 -0.166 0.000 0.812 51 E CB 1.819 31.489 29.700 -0.049 0.000 1.313 51 E HN -0.361 nan 8.360 nan 0.000 0.456 52 P HA -0.225 nan 4.420 nan 0.000 0.216 52 P C 0.660 177.902 177.300 -0.098 0.000 1.167 52 P CA 3.076 65.658 63.100 -0.864 0.000 0.933 52 P CB -0.267 31.046 31.700 -0.646 0.000 0.793 53 G N -2.210 106.563 108.800 -0.046 0.000 2.760 53 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.246 53 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.246 53 G C -0.221 174.752 174.900 0.121 0.000 1.359 53 G CA -0.269 44.874 45.100 0.071 0.000 0.861 53 G HN 0.423 nan 8.290 nan 0.000 0.541 54 S N -1.250 114.514 115.700 0.108 0.000 2.616 54 S HA 0.670 5.138 4.470 -0.003 0.000 0.277 54 S C 1.064 175.773 174.600 0.182 0.000 1.234 54 S CA 0.528 58.806 58.200 0.130 0.000 1.028 54 S CB 1.282 64.548 63.200 0.111 0.000 0.988 54 S HN 1.362 nan 8.310 nan 0.000 0.522 55 S N 2.344 118.181 115.700 0.229 0.000 2.601 55 S HA 0.428 4.896 4.470 -0.003 0.000 0.244 55 S C 0.206 175.006 174.600 0.334 0.000 1.001 55 S CA -0.375 58.004 58.200 0.298 0.000 0.984 55 S CB 0.182 63.507 63.200 0.209 0.000 0.842 55 S HN 0.832 nan 8.310 nan 0.000 0.474 56 A N 1.205 124.186 122.820 0.268 0.000 2.302 56 A HA 0.751 5.069 4.320 -0.003 0.000 0.285 56 A C -0.272 177.443 177.584 0.217 0.000 1.105 56 A CA -0.363 51.804 52.037 0.217 0.000 0.816 56 A CB 0.686 19.778 19.000 0.152 0.000 1.067 56 A HN 0.237 nan 8.150 nan 0.000 0.489 57 V N 1.917 121.960 119.914 0.215 0.000 2.638 57 V HA 0.529 4.647 4.120 -0.003 0.000 0.306 57 V C 0.033 176.314 176.094 0.312 0.000 1.052 57 V CA -0.644 61.772 62.300 0.193 0.000 0.885 57 V CB 1.770 33.694 31.823 0.167 0.000 0.999 57 V HN 1.005 nan 8.190 nan 0.000 0.424 58 R N 3.928 124.625 120.500 0.328 0.000 2.460 58 R HA 0.711 5.049 4.340 -0.003 0.000 0.303 58 R C -1.636 175.016 176.300 0.586 0.000 0.968 58 R CA -0.389 55.955 56.100 0.407 0.000 0.889 58 R CB 1.466 31.960 30.300 0.324 0.000 1.123 58 R HN 0.785 nan 8.270 nan 0.000 0.455 59 Y N 1.222 121.771 120.300 0.415 0.000 2.609 59 Y HA 0.756 5.305 4.550 -0.003 0.000 0.336 59 Y C -1.941 174.271 175.900 0.521 0.000 1.129 59 Y CA -1.682 56.603 58.100 0.309 0.000 1.040 59 Y CB 0.956 39.531 38.460 0.193 0.000 1.310 59 Y HN 0.744 nan 8.280 nan 0.000 0.460 60 W N 0.527 122.032 121.300 0.341 0.000 3.248 60 W HA 0.740 5.398 4.660 -0.004 0.000 0.311 60 W C -1.671 174.952 176.519 0.174 0.000 1.258 60 W CA -1.140 56.315 57.345 0.184 0.000 1.191 60 W CB 0.684 30.173 29.460 0.047 0.000 1.389 60 W HN 0.819 nan 8.180 nan 0.000 0.561 61 S N 0.117 115.829 115.700 0.020 0.000 2.617 61 S HA 0.186 4.654 4.470 -0.003 0.000 0.269 61 S C 0.704 175.277 174.600 -0.044 0.000 1.292 61 S CA 0.129 58.065 58.200 -0.442 0.000 1.010 61 S CB 1.985 64.829 63.200 -0.593 0.000 0.944 61 S HN 0.792 nan 8.310 nan 0.000 0.536 62 E N 1.754 121.900 120.200 -0.088 0.000 2.058 62 E HA -0.242 4.106 4.350 -0.003 0.000 0.194 62 E C 1.758 178.416 176.600 0.097 0.000 0.997 62 E CA 1.819 58.296 56.400 0.129 0.000 0.801 62 E CB -0.151 29.591 29.700 0.070 0.000 0.746 62 E HN 0.834 nan 8.360 nan 0.000 0.450 63 K N 0.612 121.021 120.400 0.015 0.000 1.965 63 K HA -0.133 4.185 4.320 -0.003 0.000 0.214 63 K C 1.326 177.952 176.600 0.042 0.000 1.042 63 K CA 1.361 57.661 56.287 0.022 0.000 0.950 63 K CB -0.632 31.867 32.500 -0.001 0.000 0.733 63 K HN -0.021 nan 8.250 nan 0.000 0.441 64 N N 1.486 120.208 118.700 0.036 0.000 2.739 64 N HA 0.014 4.752 4.740 -0.003 0.000 0.266 64 N C 0.211 175.782 175.510 0.101 0.000 1.168 64 N CA -0.226 52.857 53.050 0.055 0.000 1.055 64 N CB 0.503 39.022 38.487 0.053 0.000 1.393 64 N HN 0.481 nan 8.380 nan 0.000 0.514 65 G N 2.432 111.296 108.800 0.107 0.000 3.024 65 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.202 65 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.202 65 G C 0.721 175.645 174.900 0.040 0.000 1.195 65 G CA -0.207 44.980 45.100 0.145 0.000 0.924 65 G HN 0.669 nan 8.290 nan 0.000 0.500 66 R N 0.574 121.115 120.500 0.067 0.000 2.370 66 R HA 0.236 4.574 4.340 -0.003 0.000 0.309 66 R C -0.274 176.052 176.300 0.043 0.000 1.059 66 R CA -0.333 55.774 56.100 0.013 0.000 0.981 66 R CB 0.411 30.723 30.300 0.020 0.000 0.972 66 R HN 0.009 nan 8.270 nan 0.000 0.437 67 K N 4.907 125.274 120.400 -0.055 0.000 2.276 67 K HA 0.219 4.538 4.320 -0.003 0.000 0.285 67 K C -0.270 176.277 176.600 -0.088 0.000 1.062 67 K CA -0.355 55.911 56.287 -0.034 0.000 0.918 67 K CB 1.407 33.794 32.500 -0.188 0.000 1.055 67 K HN 0.537 nan 8.250 nan 0.000 0.477 68 R N 1.937 122.298 120.500 -0.230 0.000 2.902 68 R HA 0.586 4.924 4.340 -0.003 0.000 0.258 68 R C -0.389 175.773 176.300 -0.229 0.000 1.071 68 R CA -0.768 55.150 56.100 -0.304 0.000 1.024 68 R CB 1.447 31.439 30.300 -0.513 0.000 1.184 68 R HN 0.466 nan 8.270 nan 0.000 0.492 69 I N 0.862 121.426 120.570 -0.010 0.000 2.533 69 I HA 0.469 4.638 4.170 -0.003 0.000 0.290 69 I C -0.882 175.392 176.117 0.261 0.000 1.056 69 I CA -0.752 60.644 61.300 0.160 0.000 1.057 69 I CB 2.125 40.190 38.000 0.109 0.000 1.240 69 I HN 0.654 nan 8.210 nan 0.000 0.423 70 A N 6.641 129.662 122.820 0.334 0.000 2.330 70 A HA 0.685 5.003 4.320 -0.003 0.000 0.327 70 A C -0.787 176.904 177.584 0.177 0.000 1.155 70 A CA -0.621 51.561 52.037 0.242 0.000 0.803 70 A CB 1.410 20.528 19.000 0.197 0.000 1.208 70 A HN 0.503 nan 8.150 nan 0.000 0.477 71 K N 1.525 122.003 120.400 0.130 0.000 2.274 71 K HA 0.603 4.921 4.320 -0.003 0.000 0.262 71 K C 0.332 176.989 176.600 0.094 0.000 0.961 71 K CA 0.045 56.402 56.287 0.117 0.000 0.833 71 K CB 1.557 34.112 32.500 0.091 0.000 1.102 71 K HN 0.923 nan 8.250 nan 0.000 0.436 72 G N 2.074 110.940 108.800 0.110 0.000 3.039 72 G HA2 0.438 4.396 3.960 -0.003 0.000 0.159 72 G HA3 0.438 4.396 3.960 -0.003 0.000 0.159 72 G C -0.793 174.129 174.900 0.036 0.000 1.284 72 G CA -0.089 45.051 45.100 0.067 0.000 0.996 72 G HN 0.343 nan 8.290 nan 0.000 0.592 73 K N -0.280 120.116 120.400 -0.006 0.000 2.435 73 K HA 0.528 4.846 4.320 -0.003 0.000 0.251 73 K C -1.166 175.363 176.600 -0.119 0.000 0.954 73 K CA -0.697 55.571 56.287 -0.033 0.000 0.820 73 K CB 2.085 34.575 32.500 -0.017 0.000 1.292 73 K HN 0.451 nan 8.250 nan 0.000 0.436 74 M N 1.676 121.195 119.600 -0.135 0.000 2.465 74 M HA 0.428 4.906 4.480 -0.003 0.000 0.316 74 M C -1.029 175.178 176.300 -0.155 0.000 1.121 74 M CA -0.232 54.895 55.300 -0.287 0.000 0.934 74 M CB 1.675 34.103 32.600 -0.286 0.000 1.692 74 M HN 0.686 nan 8.290 nan 0.000 0.444 75 S N 2.099 117.702 115.700 -0.162 0.000 2.638 75 S HA 0.922 5.391 4.470 -0.003 0.000 0.274 75 S C -0.725 173.866 174.600 -0.015 0.000 1.157 75 S CA -0.616 57.582 58.200 -0.003 0.000 0.826 75 S CB 2.039 65.314 63.200 0.126 0.000 1.139 75 S HN 0.836 nan 8.310 nan 0.000 0.474 76 T N -1.352 113.211 114.554 0.016 0.000 2.843 76 T HA 0.825 5.174 4.350 -0.003 0.000 0.302 76 T C -1.361 173.241 174.700 -0.163 0.000 1.232 76 T CA -0.814 61.212 62.100 -0.123 0.000 1.009 76 T CB 1.320 70.073 68.868 -0.191 0.000 1.254 76 T HN 1.621 nan 8.240 nan 0.000 0.504 77 Y N -1.355 118.694 120.300 -0.418 0.000 2.638 77 Y HA 0.838 5.387 4.550 -0.003 0.000 0.335 77 Y C -1.358 174.390 175.900 -0.253 0.000 1.155 77 Y CA -1.485 56.315 58.100 -0.499 0.000 1.046 77 Y CB 1.463 39.260 38.460 -1.105 0.000 1.303 77 Y HN 0.845 nan 8.280 nan 0.000 0.460 78 R N 1.536 121.968 120.500 -0.112 0.000 2.621 78 R HA 0.447 4.785 4.340 -0.003 0.000 0.292 78 R C -0.982 175.436 176.300 0.198 0.000 0.969 78 R CA -0.665 55.378 56.100 -0.095 0.000 0.887 78 R CB 2.092 32.327 30.300 -0.107 0.000 1.180 78 R HN 0.778 nan 8.270 nan 0.000 0.450 79 F N 1.277 121.348 119.950 0.202 0.000 2.403 79 F HA 0.236 4.762 4.527 -0.003 0.000 0.263 79 F C 0.892 176.844 175.800 0.253 0.000 1.020 79 F CA 0.590 58.752 58.000 0.271 0.000 1.091 79 F CB 0.028 39.210 39.000 0.304 0.000 1.141 79 F HN 0.473 nan 8.300 nan 0.000 0.633 80 F N 1.028 120.984 119.950 0.009 0.000 2.083 80 F HA 0.208 4.733 4.527 -0.003 0.000 0.225 80 F C 1.198 176.988 175.800 -0.016 0.000 1.146 80 F CA 0.314 58.228 58.000 -0.143 0.000 1.267 80 F CB -0.812 38.120 39.000 -0.113 0.000 1.684 80 F HN 0.023 nan 8.300 nan 0.000 0.436 81 N N 0.070 118.644 118.700 -0.209 0.000 2.295 81 N HA 0.030 4.768 4.740 -0.003 0.000 0.221 81 N C -0.813 174.696 175.510 -0.003 0.000 1.129 81 N CA -0.154 52.730 53.050 -0.276 0.000 0.836 81 N CB -0.763 37.517 38.487 -0.345 0.000 1.040 81 N HN 0.453 nan 8.380 nan 0.000 0.494 82 Y N 0.873 121.173 120.300 -0.001 0.000 2.419 82 Y HA 0.605 5.153 4.550 -0.003 0.000 0.328 82 Y C -0.754 175.070 175.900 -0.128 0.000 1.162 82 Y CA -0.869 57.225 58.100 -0.011 0.000 1.174 82 Y CB 1.660 40.185 38.460 0.108 0.000 1.228 82 Y HN -0.009 nan 8.280 nan 0.000 0.473 83 S N 3.344 118.381 115.700 -1.105 0.000 2.736 83 S HA 0.324 4.792 4.470 -0.003 0.000 0.285 83 S C -0.834 172.986 174.600 -1.301 0.000 1.163 83 S CA -0.937 56.690 58.200 -0.955 0.000 1.025 83 S CB 0.918 63.781 63.200 -0.562 0.000 1.030 83 S HN 0.854 nan 8.310 nan 0.000 0.486 84 S N 2.732 117.756 115.700 -1.127 0.000 2.587 84 S HA 0.613 5.082 4.470 -0.003 0.000 0.260 84 S C 0.904 175.065 174.600 -0.732 0.000 1.353 84 S CA -0.090 57.615 58.200 -0.825 0.000 0.995 84 S CB 0.254 62.991 63.200 -0.771 0.000 0.912 84 S HN 0.858 nan 8.310 nan 0.000 0.568 85 G N -0.470 107.977 108.800 -0.589 0.000 2.630 85 G HA2 0.542 4.500 3.960 -0.003 0.000 0.223 85 G HA3 0.542 4.500 3.960 -0.003 0.000 0.223 85 G C -1.030 173.296 174.900 -0.955 0.000 1.434 85 G CA -0.993 43.621 45.100 -0.811 0.000 1.057 85 G HN 0.595 nan 8.290 nan 0.000 0.570 86 F N 0.521 120.373 119.950 -0.164 0.000 2.334 86 F HA 0.459 4.984 4.527 -0.003 0.000 0.367 86 F C 0.420 175.951 175.800 -0.449 0.000 1.115 86 F CA -0.583 57.243 58.000 -0.289 0.000 1.116 86 F CB 1.052 39.910 39.000 -0.235 0.000 1.230 86 F HN -0.007 nan 8.300 nan 0.000 0.484 87 I N 4.046 124.384 120.570 -0.386 0.000 2.441 87 I HA 0.227 4.396 4.170 -0.003 0.000 0.287 87 I C -0.343 175.256 176.117 -0.863 0.000 1.049 87 I CA -0.274 60.722 61.300 -0.508 0.000 1.381 87 I CB 0.598 38.401 38.000 -0.329 0.000 1.409 87 I HN 0.544 nan 8.210 nan 0.000 0.523 88 H N 4.289 122.752 119.070 -1.011 0.000 2.622 88 H HA 0.586 5.140 4.556 -0.003 0.000 0.363 88 H C -0.878 173.676 175.328 -1.290 0.000 1.151 88 H CA -0.634 54.690 56.048 -1.207 0.000 1.184 88 H CB 1.404 29.954 29.762 -2.020 0.000 1.643 88 H HN 0.433 nan 8.280 nan 0.000 0.531 89 H N 1.346 120.115 119.070 -0.501 0.000 2.934 89 H HA 0.356 4.910 4.556 -0.003 0.000 0.340 89 H C -0.957 174.262 175.328 -0.181 0.000 1.008 89 H CA -0.537 55.288 56.048 -0.371 0.000 1.317 89 H CB 1.843 31.326 29.762 -0.465 0.000 1.670 89 H HN 0.602 nan 8.280 nan 0.000 0.516 90 T N 2.523 117.111 114.554 0.058 0.000 2.886 90 T HA 0.311 4.659 4.350 -0.003 0.000 0.292 90 T C -0.021 174.680 174.700 0.001 0.000 1.012 90 T CA -0.596 61.548 62.100 0.074 0.000 0.982 90 T CB 1.797 70.786 68.868 0.202 0.000 1.018 90 T HN 0.397 nan 8.240 nan 0.000 0.451 91 T N 3.545 118.076 114.554 -0.038 0.000 2.756 91 T HA 0.509 4.857 4.350 -0.003 0.000 0.290 91 T C 0.269 174.891 174.700 -0.131 0.000 0.985 91 T CA -0.454 61.585 62.100 -0.102 0.000 0.955 91 T CB 0.147 68.955 68.868 -0.100 0.000 0.930 91 T HN 0.413 nan 8.240 nan 0.000 0.451 92 I N 4.867 125.300 120.570 -0.228 0.000 2.395 92 I HA 0.457 4.625 4.170 -0.003 0.000 0.289 92 I C 0.840 176.793 176.117 -0.273 0.000 1.023 92 I CA -0.585 60.517 61.300 -0.329 0.000 1.350 92 I CB 0.694 38.338 38.000 -0.593 0.000 1.409 92 I HN 0.572 nan 8.210 nan 0.000 0.507 93 R N 4.268 124.657 120.500 -0.186 0.000 2.922 93 R HA 0.577 4.915 4.340 -0.003 0.000 0.256 93 R C -0.566 175.674 176.300 -0.100 0.000 1.138 93 R CA -1.081 54.933 56.100 -0.144 0.000 0.995 93 R CB 0.774 31.017 30.300 -0.094 0.000 1.226 93 R HN 0.349 nan 8.270 nan 0.000 0.481 94 K N 0.651 120.996 120.400 -0.091 0.000 3.096 94 K HA -0.155 4.163 4.320 -0.003 0.000 0.266 94 K C -0.407 176.166 176.600 -0.044 0.000 1.043 94 K CA 0.504 56.758 56.287 -0.054 0.000 0.758 94 K CB -1.437 31.066 32.500 0.005 0.000 1.260 94 K HN 0.451 nan 8.250 nan 0.000 0.481 95 L N 0.497 121.643 121.223 -0.129 0.000 2.475 95 L HA 0.219 4.558 4.340 -0.003 0.000 0.253 95 L C 0.927 177.785 176.870 -0.020 0.000 1.198 95 L CA -0.254 54.528 54.840 -0.097 0.000 0.814 95 L CB 0.365 42.249 42.059 -0.292 0.000 1.134 95 L HN 0.037 nan 8.230 nan 0.000 0.478 96 K N 0.413 120.938 120.400 0.209 0.000 2.143 96 K HA 0.344 4.663 4.320 -0.003 0.000 0.272 96 K C -1.075 175.628 176.600 0.171 0.000 1.001 96 K CA -0.594 55.789 56.287 0.160 0.000 0.915 96 K CB 1.041 33.678 32.500 0.228 0.000 1.047 96 K HN 0.194 nan 8.250 nan 0.000 0.458 97 Y N 1.275 121.671 120.300 0.161 0.000 2.457 97 Y HA -0.100 4.448 4.550 -0.003 0.000 0.341 97 Y C 1.097 177.087 175.900 0.151 0.000 1.240 97 Y CA 0.256 58.443 58.100 0.145 0.000 1.437 97 Y CB 0.259 38.780 38.460 0.102 0.000 1.328 97 Y HN 0.739 nan 8.280 nan 0.000 0.588 98 N N 0.291 119.200 118.700 0.348 0.000 2.714 98 N HA -0.214 4.524 4.740 -0.003 0.000 0.252 98 N C -1.013 174.603 175.510 0.176 0.000 1.014 98 N CA 1.130 54.320 53.050 0.233 0.000 0.735 98 N CB -0.809 37.785 38.487 0.179 0.000 0.924 98 N HN 0.852 nan 8.380 nan 0.000 0.540 99 T N -2.719 111.956 114.554 0.202 0.000 2.903 99 T HA 0.471 4.819 4.350 -0.003 0.000 0.299 99 T C -0.460 174.261 174.700 0.036 0.000 1.093 99 T CA -1.009 61.132 62.100 0.068 0.000 1.002 99 T CB 1.974 70.828 68.868 -0.023 0.000 1.127 99 T HN 0.300 nan 8.240 nan 0.000 0.488 100 K N 1.896 122.207 120.400 -0.149 0.000 2.234 100 K HA 0.470 4.788 4.320 -0.003 0.000 0.282 100 K C -1.508 174.769 176.600 -0.538 0.000 1.039 100 K CA -0.576 55.562 56.287 -0.249 0.000 0.928 100 K CB 0.509 32.845 32.500 -0.274 0.000 1.039 100 K HN 0.657 nan 8.250 nan 0.000 0.470 101 Y N 2.185 122.108 120.300 -0.630 0.000 2.499 101 Y HA 0.320 4.869 4.550 -0.002 0.000 0.347 101 Y C -0.957 174.347 175.900 -0.994 0.000 0.987 101 Y CA -0.639 57.006 58.100 -0.758 0.000 1.044 101 Y CB 1.505 39.372 38.460 -0.989 0.000 1.245 101 Y HN 0.461 nan 8.280 nan 0.000 0.461 102 Y N 2.123 122.024 120.300 -0.664 0.000 2.409 102 Y HA 0.476 5.024 4.550 -0.003 0.000 0.339 102 Y C -0.853 174.641 175.900 -0.677 0.000 1.033 102 Y CA -1.152 56.480 58.100 -0.780 0.000 1.094 102 Y CB 1.465 39.170 38.460 -1.258 0.000 1.210 102 Y HN 0.491 nan 8.280 nan 0.000 0.456 103 Y N -1.066 119.090 120.300 -0.240 0.000 2.492 103 Y HA 0.773 5.321 4.550 -0.003 0.000 0.346 103 Y C -1.270 174.679 175.900 0.082 0.000 0.997 103 Y CA -1.388 56.691 58.100 -0.036 0.000 1.025 103 Y CB 1.489 39.998 38.460 0.081 0.000 1.263 103 Y HN 0.551 nan 8.280 nan 0.000 0.454 104 E N 2.451 122.788 120.200 0.228 0.000 2.238 104 E HA 0.717 5.065 4.350 -0.003 0.000 0.267 104 E C -1.649 174.996 176.600 0.075 0.000 0.887 104 E CA -1.306 55.171 56.400 0.129 0.000 0.769 104 E CB 3.218 33.036 29.700 0.195 0.000 1.187 104 E HN 0.561 nan 8.360 nan 0.000 0.416 105 V N 0.851 120.721 119.914 -0.074 0.000 2.925 105 V HA 0.630 4.749 4.120 -0.003 0.000 0.311 105 V C -0.027 175.897 176.094 -0.283 0.000 1.104 105 V CA 0.399 62.477 62.300 -0.369 0.000 0.954 105 V CB 1.951 33.357 31.823 -0.695 0.000 1.022 105 V HN 0.921 nan 8.190 nan 0.000 0.427 106 G N 4.421 113.069 108.800 -0.253 0.000 2.325 106 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.248 106 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.248 106 G C 0.321 175.209 174.900 -0.020 0.000 1.108 106 G CA 0.287 45.336 45.100 -0.086 0.000 0.881 106 G HN 0.752 nan 8.290 nan 0.000 0.494 107 L N -1.217 120.007 121.223 0.002 0.000 2.083 107 L HA -0.041 4.297 4.340 -0.003 0.000 0.209 107 L C 3.108 179.999 176.870 0.034 0.000 1.083 107 L CA 1.819 56.675 54.840 0.026 0.000 0.752 107 L CB -0.444 41.642 42.059 0.045 0.000 0.899 107 L HN 0.398 nan 8.230 nan 0.000 0.433 108 R N 0.164 120.692 120.500 0.047 0.000 2.064 108 R HA -0.095 4.243 4.340 -0.003 0.000 0.228 108 R C 1.762 178.102 176.300 0.066 0.000 1.144 108 R CA 1.970 58.103 56.100 0.055 0.000 0.932 108 R CB -0.082 30.256 30.300 0.065 0.000 0.833 108 R HN 0.418 nan 8.270 nan 0.000 0.429 109 N N -1.120 117.631 118.700 0.086 0.000 2.333 109 N HA -0.041 4.697 4.740 -0.003 0.000 0.234 109 N C 0.017 175.575 175.510 0.079 0.000 1.035 109 N CA 0.742 53.864 53.050 0.119 0.000 1.171 109 N CB 0.080 38.709 38.487 0.237 0.000 1.503 109 N HN 0.045 nan 8.380 nan 0.000 0.624 110 T N 0.447 115.041 114.554 0.067 0.000 2.753 110 T HA 0.351 4.699 4.350 -0.003 0.000 0.297 110 T C -0.490 174.211 174.700 0.003 0.000 0.981 110 T CA -0.724 61.398 62.100 0.037 0.000 0.956 110 T CB 0.232 69.129 68.868 0.047 0.000 0.936 110 T HN 0.001 nan 8.240 nan 0.000 0.463 111 T N 5.603 120.151 114.554 -0.010 0.000 2.919 111 T HA 0.407 4.755 4.350 -0.003 0.000 0.302 111 T C 0.275 174.934 174.700 -0.070 0.000 1.031 111 T CA -0.362 61.717 62.100 -0.035 0.000 1.127 111 T CB 0.355 69.211 68.868 -0.019 0.000 0.952 111 T HN 0.620 nan 8.240 nan 0.000 0.540 112 R N 1.223 121.660 120.500 -0.105 0.000 2.686 112 R HA 0.565 4.903 4.340 -0.003 0.000 0.283 112 R C -0.455 175.643 176.300 -0.336 0.000 0.978 112 R CA -0.927 55.035 56.100 -0.231 0.000 0.897 112 R CB 2.378 32.561 30.300 -0.195 0.000 1.192 112 R HN 0.482 nan 8.270 nan 0.000 0.457 113 R N 2.731 122.896 120.500 -0.557 0.000 2.637 113 R HA 0.553 4.891 4.340 -0.003 0.000 0.291 113 R C -1.303 174.461 176.300 -0.892 0.000 0.963 113 R CA -0.243 55.566 56.100 -0.485 0.000 0.901 113 R CB 0.869 31.061 30.300 -0.181 0.000 1.160 113 R HN 0.432 nan 8.270 nan 0.000 0.457 114 F N 0.156 119.786 119.950 -0.533 0.000 2.726 114 F HA 0.541 5.067 4.527 -0.002 0.000 0.324 114 F C -0.284 175.258 175.800 -0.431 0.000 1.140 114 F CA -0.665 57.005 58.000 -0.551 0.000 0.964 114 F CB 2.201 40.526 39.000 -1.124 0.000 1.399 114 F HN 0.650 nan 8.300 nan 0.000 0.491 115 S N 0.306 116.069 115.700 0.104 0.000 2.570 115 S HA 0.899 5.368 4.470 -0.003 0.000 0.270 115 S C -1.514 173.236 174.600 0.250 0.000 1.149 115 S CA -0.750 57.408 58.200 -0.069 0.000 0.837 115 S CB 2.484 65.468 63.200 -0.360 0.000 1.124 115 S HN 0.926 nan 8.310 nan 0.000 0.465 116 F N -1.256 118.785 119.950 0.152 0.000 2.711 116 F HA 0.840 5.366 4.527 -0.002 0.000 0.313 116 F C -1.960 173.914 175.800 0.123 0.000 1.141 116 F CA -1.638 56.465 58.000 0.171 0.000 0.941 116 F CB 0.769 39.873 39.000 0.173 0.000 1.349 116 F HN 0.594 nan 8.300 nan 0.000 0.464 117 I N 1.984 122.841 120.570 0.479 0.000 2.439 117 I HA 0.345 4.513 4.170 -0.003 0.000 0.285 117 I C -0.254 176.110 176.117 0.411 0.000 1.021 117 I CA -0.910 60.601 61.300 0.351 0.000 1.091 117 I CB 2.282 40.394 38.000 0.187 0.000 1.242 117 I HN 0.837 nan 8.210 nan 0.000 0.439 118 T N 4.336 119.159 114.554 0.448 0.000 2.932 118 T HA 0.232 4.581 4.350 -0.003 0.000 0.312 118 T C -2.184 172.697 174.700 0.302 0.000 1.071 118 T CA -1.025 61.272 62.100 0.329 0.000 1.128 118 T CB 0.481 69.529 68.868 0.299 0.000 0.984 118 T HN 0.340 nan 8.240 nan 0.000 0.549 119 P HA 0.328 nan 4.420 nan 0.000 0.276 119 P C -2.663 174.829 177.300 0.321 0.000 1.261 119 P CA -1.893 61.385 63.100 0.296 0.000 0.800 119 P CB -0.203 31.563 31.700 0.110 0.000 1.066 120 P HA 0.119 nan 4.420 nan 0.000 0.274 120 P C -0.083 177.135 177.300 -0.136 0.000 1.237 120 P CA -0.163 62.994 63.100 0.096 0.000 0.793 120 P CB 0.471 32.221 31.700 0.084 0.000 0.977 121 Q N 0.443 119.925 119.800 -0.530 0.000 2.386 121 Q HA 0.059 4.397 4.340 -0.003 0.000 0.282 121 Q C -0.289 175.487 176.000 -0.374 0.000 1.050 121 Q CA 0.235 55.429 55.803 -1.014 0.000 0.918 121 Q CB 0.068 28.270 28.738 -0.893 0.000 1.266 121 Q HN 0.395 nan 8.270 nan 0.000 0.423 122 T N 2.113 116.513 114.554 -0.256 0.000 2.934 122 T HA 0.407 4.755 4.350 -0.003 0.000 0.306 122 T C 0.133 174.804 174.700 -0.048 0.000 1.042 122 T CA 0.278 62.335 62.100 -0.072 0.000 1.145 122 T CB 0.593 69.456 68.868 -0.009 0.000 0.982 122 T HN 0.729 nan 8.240 nan 0.000 0.544 123 G N 0.882 109.686 108.800 0.007 0.000 2.646 123 G HA2 0.459 4.417 3.960 -0.003 0.000 0.291 123 G HA3 0.459 4.417 3.960 -0.003 0.000 0.291 123 G C 0.061 174.985 174.900 0.039 0.000 1.445 123 G CA -0.800 44.306 45.100 0.011 0.000 0.814 123 G HN 0.549 nan 8.290 nan 0.000 0.495 124 L N -0.113 121.109 121.223 -0.002 0.000 2.017 124 L HA 0.155 4.493 4.340 -0.003 0.000 0.208 124 L C 1.409 178.248 176.870 -0.051 0.000 1.073 124 L CA 1.916 56.715 54.840 -0.068 0.000 0.745 124 L CB -0.071 41.886 42.059 -0.171 0.000 0.894 124 L HN 0.576 nan 8.230 nan 0.000 0.432 125 D N -0.810 119.576 120.400 -0.023 0.000 2.559 125 D HA 0.141 4.779 4.640 -0.003 0.000 0.234 125 D C -0.277 176.068 176.300 0.074 0.000 1.226 125 D CA 0.041 54.056 54.000 0.025 0.000 0.830 125 D CB 0.694 41.486 40.800 -0.012 0.000 1.028 125 D HN 0.025 nan 8.370 nan 0.000 0.492 126 V N 4.037 124.008 119.914 0.095 0.000 2.427 126 V HA 0.170 4.288 4.120 -0.003 0.000 0.268 126 V C -1.793 174.395 176.094 0.157 0.000 1.046 126 V CA -1.140 61.223 62.300 0.105 0.000 0.970 126 V CB 1.033 32.908 31.823 0.087 0.000 1.001 126 V HN 0.034 nan 8.190 nan 0.000 0.476 127 P HA 0.386 nan 4.420 nan 0.000 0.276 127 P C -1.377 176.032 177.300 0.182 0.000 1.244 127 P CA -0.309 62.870 63.100 0.132 0.000 0.801 127 P CB 1.272 33.016 31.700 0.074 0.000 1.006 128 Y N -0.871 119.394 120.300 -0.058 0.000 2.604 128 Y HA 0.376 4.925 4.550 -0.003 0.000 0.331 128 Y C -1.044 174.715 175.900 -0.235 0.000 1.158 128 Y CA -0.376 57.618 58.100 -0.176 0.000 1.056 128 Y CB 1.909 40.225 38.460 -0.239 0.000 1.330 128 Y HN 0.456 nan 8.280 nan 0.000 0.457 129 T N 4.521 118.742 114.554 -0.555 0.000 2.809 129 T HA 0.674 5.022 4.350 -0.003 0.000 0.284 129 T C -1.511 173.011 174.700 -0.297 0.000 0.992 129 T CA -0.204 61.718 62.100 -0.296 0.000 0.957 129 T CB -0.094 68.649 68.868 -0.209 0.000 0.942 129 T HN 0.321 nan 8.240 nan 0.000 0.439 130 F N 2.537 122.558 119.950 0.117 0.000 2.425 130 F HA 0.704 5.230 4.527 -0.002 0.000 0.331 130 F C 1.180 177.001 175.800 0.034 0.000 1.085 130 F CA -0.512 57.545 58.000 0.095 0.000 1.028 130 F CB 1.772 40.810 39.000 0.062 0.000 1.177 130 F HN 0.784 nan 8.300 nan 0.000 0.487 131 G N 1.596 110.477 108.800 0.134 0.000 2.434 131 G HA2 0.660 4.618 3.960 -0.003 0.000 0.330 131 G HA3 0.660 4.618 3.960 -0.003 0.000 0.330 131 G C -1.759 173.005 174.900 -0.227 0.000 1.155 131 G CA -0.617 44.452 45.100 -0.053 0.000 0.917 131 G HN 0.501 nan 8.290 nan 0.000 0.493 132 L N 1.350 122.451 121.223 -0.204 0.000 2.372 132 L HA 0.525 4.863 4.340 -0.003 0.000 0.273 132 L C -0.387 176.372 176.870 -0.185 0.000 0.989 132 L CA -0.212 54.476 54.840 -0.252 0.000 0.841 132 L CB 1.572 43.498 42.059 -0.222 0.000 1.225 132 L HN 0.328 nan 8.230 nan 0.000 0.414 133 I N 2.081 122.482 120.570 -0.281 0.000 2.608 133 I HA 0.803 4.971 4.170 -0.003 0.000 0.295 133 I C 0.083 175.986 176.117 -0.358 0.000 1.049 133 I CA -0.667 60.505 61.300 -0.214 0.000 1.063 133 I CB 2.310 40.158 38.000 -0.253 0.000 1.248 133 I HN 0.617 nan 8.210 nan 0.000 0.424 134 G N 1.772 110.440 108.800 -0.221 0.000 2.706 134 G HA2 0.488 4.446 3.960 -0.003 0.000 0.297 134 G HA3 0.488 4.446 3.960 -0.003 0.000 0.297 134 G C -1.071 173.818 174.900 -0.018 0.000 1.403 134 G CA -0.439 44.480 45.100 -0.302 0.000 0.954 134 G HN 0.713 nan 8.290 nan 0.000 0.500 135 D N -0.344 120.109 120.400 0.087 0.000 2.689 135 D HA -0.184 4.454 4.640 -0.003 0.000 0.237 135 D C 1.516 178.044 176.300 0.380 0.000 1.148 135 D CA 0.673 54.899 54.000 0.377 0.000 0.656 135 D CB -0.453 40.580 40.800 0.388 0.000 1.050 135 D HN 0.344 nan 8.370 nan 0.000 0.426 136 L N 0.200 121.762 121.223 0.566 0.000 1.943 136 L HA 0.056 4.395 4.340 -0.003 0.000 0.215 136 L C 1.809 178.984 176.870 0.509 0.000 1.074 136 L CA 2.877 58.083 54.840 0.611 0.000 0.759 136 L CB -0.958 41.695 42.059 0.989 0.000 0.888 136 L HN 0.620 nan 8.230 nan 0.000 0.433 137 G N -1.081 108.116 108.800 0.662 0.000 2.645 137 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.239 137 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.239 137 G C -0.161 175.097 174.900 0.595 0.000 1.331 137 G CA 0.267 45.641 45.100 0.457 0.000 0.890 137 G HN 0.889 nan 8.290 nan 0.000 0.572 138 Q N -1.113 118.876 119.800 0.316 0.000 2.227 138 Q HA 0.531 4.869 4.340 -0.003 0.000 0.332 138 Q C 0.437 176.380 176.000 -0.095 0.000 0.878 138 Q CA 0.256 56.164 55.803 0.175 0.000 1.120 138 Q CB 0.423 29.367 28.738 0.345 0.000 1.315 138 Q HN 1.278 nan 8.270 nan 0.000 0.414 139 S N -0.855 114.768 115.700 -0.128 0.000 2.686 139 S HA 0.399 4.868 4.470 -0.003 0.000 0.270 139 S C 0.584 174.998 174.600 -0.309 0.000 1.194 139 S CA -0.602 57.468 58.200 -0.216 0.000 0.990 139 S CB 0.186 63.299 63.200 -0.145 0.000 1.029 139 S HN 0.271 nan 8.310 nan 0.000 0.560 140 F N 0.901 120.763 119.950 -0.146 0.000 2.171 140 F HA -0.055 4.470 4.527 -0.003 0.000 0.300 140 F C 2.362 178.063 175.800 -0.165 0.000 1.090 140 F CA 1.411 59.317 58.000 -0.156 0.000 1.293 140 F CB -0.601 38.334 39.000 -0.108 0.000 1.013 140 F HN 0.534 nan 8.300 nan 0.000 0.486 141 D N -0.101 120.270 120.400 -0.049 0.000 2.123 141 D HA -0.150 4.489 4.640 -0.003 0.000 0.196 141 D C 2.326 178.512 176.300 -0.190 0.000 0.992 141 D CA 1.744 55.595 54.000 -0.248 0.000 0.833 141 D CB -0.352 40.019 40.800 -0.715 0.000 0.954 141 D HN 0.224 nan 8.370 nan 0.000 0.455 142 S N 1.019 116.638 115.700 -0.134 0.000 2.370 142 S HA -0.202 4.267 4.470 -0.003 0.000 0.226 142 S C 1.729 176.456 174.600 0.212 0.000 1.033 142 S CA 1.126 59.368 58.200 0.070 0.000 1.011 142 S CB -0.385 62.914 63.200 0.165 0.000 0.852 142 S HN 0.241 nan 8.310 nan 0.000 0.457 143 N N 1.257 120.006 118.700 0.082 0.000 2.104 143 N HA -0.111 4.627 4.740 -0.003 0.000 0.190 143 N C 1.583 177.191 175.510 0.164 0.000 1.024 143 N CA 1.996 55.140 53.050 0.157 0.000 0.853 143 N CB -0.717 37.745 38.487 -0.042 0.000 1.008 143 N HN 0.347 nan 8.380 nan 0.000 0.424 144 T N -0.733 113.861 114.554 0.067 0.000 2.674 144 T HA -0.101 4.247 4.350 -0.003 0.000 0.265 144 T C 1.718 176.406 174.700 -0.019 0.000 1.039 144 T CA 2.005 64.112 62.100 0.012 0.000 1.150 144 T CB -0.863 67.965 68.868 -0.068 0.000 0.864 144 T HN 0.344 nan 8.240 nan 0.000 0.427 145 T N 2.548 117.089 114.554 -0.020 0.000 2.699 145 T HA -0.092 4.256 4.350 -0.003 0.000 0.268 145 T C 1.881 176.627 174.700 0.076 0.000 1.036 145 T CA 0.944 63.055 62.100 0.017 0.000 1.147 145 T CB -0.540 68.374 68.868 0.075 0.000 0.862 145 T HN 0.076 nan 8.240 nan 0.000 0.446 146 L N 1.606 122.918 121.223 0.148 0.000 2.046 146 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 146 L C 2.502 179.468 176.870 0.160 0.000 1.077 146 L CA 1.712 56.656 54.840 0.172 0.000 0.747 146 L CB -0.838 41.337 42.059 0.195 0.000 0.896 146 L HN 0.232 nan 8.230 nan 0.000 0.432 147 S N -1.963 113.832 115.700 0.160 0.000 2.368 147 S HA -0.205 4.263 4.470 -0.003 0.000 0.224 147 S C 1.933 176.622 174.600 0.148 0.000 1.029 147 S CA 1.131 59.416 58.200 0.143 0.000 0.988 147 S CB -0.933 62.359 63.200 0.154 0.000 0.838 147 S HN 0.593 nan 8.310 nan 0.000 0.462 148 H N -0.669 118.410 119.070 0.015 0.000 2.426 148 H HA -0.148 4.406 4.556 -0.003 0.000 0.298 148 H C 2.104 177.385 175.328 -0.079 0.000 1.107 148 H CA 1.746 57.803 56.048 0.016 0.000 1.298 148 H CB -0.143 29.683 29.762 0.108 0.000 1.377 148 H HN 0.489 nan 8.280 nan 0.000 0.519 149 Y N 1.921 122.065 120.300 -0.261 0.000 2.184 149 Y HA -0.140 4.408 4.550 -0.002 0.000 0.290 149 Y C 2.116 177.916 175.900 -0.166 0.000 1.129 149 Y CA 1.273 59.077 58.100 -0.493 0.000 1.144 149 Y CB -0.149 37.987 38.460 -0.540 0.000 0.995 149 Y HN 0.136 nan 8.280 nan 0.000 0.513 150 E N 0.018 120.077 120.200 -0.235 0.000 2.209 150 E HA -0.177 4.172 4.350 -0.003 0.000 0.196 150 E C 1.844 178.312 176.600 -0.220 0.000 0.993 150 E CA 1.455 57.711 56.400 -0.239 0.000 0.819 150 E CB -0.206 29.462 29.700 -0.053 0.000 0.745 150 E HN 0.507 nan 8.360 nan 0.000 0.477 151 L N 0.269 121.397 121.223 -0.158 0.000 2.554 151 L HA 0.111 4.449 4.340 -0.003 0.000 0.225 151 L C 0.871 177.659 176.870 -0.137 0.000 1.104 151 L CA -0.350 54.411 54.840 -0.130 0.000 0.866 151 L CB 0.308 42.308 42.059 -0.099 0.000 1.047 151 L HN -0.171 nan 8.230 nan 0.000 0.468 152 S N 2.192 117.806 115.700 -0.144 0.000 2.596 152 S HA 0.007 4.475 4.470 -0.003 0.000 0.298 152 S C -1.039 173.490 174.600 -0.119 0.000 1.255 152 S CA -0.845 57.301 58.200 -0.091 0.000 1.083 152 S CB 0.663 63.852 63.200 -0.018 0.000 0.837 152 S HN 0.130 nan 8.310 nan 0.000 0.499 153 P HA -0.132 nan 4.420 nan 0.000 0.219 153 P C -0.468 176.781 177.300 -0.085 0.000 1.146 153 P CA 1.024 64.073 63.100 -0.084 0.000 0.808 153 P CB -0.035 31.625 31.700 -0.067 0.000 0.779 154 K N 1.809 122.161 120.400 -0.081 0.000 2.219 154 K HA 0.179 4.498 4.320 -0.003 0.000 0.280 154 K C -0.025 176.508 176.600 -0.113 0.000 1.104 154 K CA -0.572 55.667 56.287 -0.081 0.000 0.925 154 K CB -0.120 32.342 32.500 -0.064 0.000 1.261 154 K HN -0.044 nan 8.250 nan 0.000 0.445 155 K N 1.173 121.492 120.400 -0.135 0.000 2.395 155 K HA 0.099 4.418 4.320 -0.003 0.000 0.283 155 K C 0.454 176.941 176.600 -0.188 0.000 1.068 155 K CA -0.240 55.938 56.287 -0.181 0.000 1.039 155 K CB -0.218 32.189 32.500 -0.156 0.000 0.924 155 K HN 0.550 nan 8.250 nan 0.000 0.468 156 G N 2.373 111.037 108.800 -0.226 0.000 2.491 156 G HA2 0.042 4.000 3.960 -0.003 0.000 0.242 156 G HA3 0.042 4.000 3.960 -0.003 0.000 0.242 156 G C -0.263 174.602 174.900 -0.058 0.000 1.266 156 G CA -0.692 44.385 45.100 -0.038 0.000 0.844 156 G HN 0.791 nan 8.290 nan 0.000 0.571 157 Q N -0.524 119.199 119.800 -0.128 0.000 2.189 157 Q HA 0.191 4.530 4.340 -0.003 0.000 0.223 157 Q C -0.226 175.813 176.000 0.064 0.000 0.828 157 Q CA 0.362 56.066 55.803 -0.165 0.000 0.967 157 Q CB 1.179 29.527 28.738 -0.649 0.000 1.139 157 Q HN 0.507 nan 8.270 nan 0.000 0.497 158 T N -0.010 114.630 114.554 0.142 0.000 3.289 158 T HA 0.232 4.581 4.350 -0.003 0.000 0.370 158 T C -1.326 173.459 174.700 0.142 0.000 1.546 158 T CA -0.522 61.717 62.100 0.232 0.000 1.144 158 T CB 2.094 71.192 68.868 0.382 0.000 1.379 158 T HN -0.185 nan 8.240 nan 0.000 0.478 159 V N 3.805 123.662 119.914 -0.097 0.000 2.435 159 V HA 0.532 4.650 4.120 -0.003 0.000 0.290 159 V C -0.278 175.664 176.094 -0.254 0.000 1.030 159 V CA -0.789 61.246 62.300 -0.441 0.000 0.881 159 V CB 1.458 32.470 31.823 -1.352 0.000 0.983 159 V HN 0.682 nan 8.190 nan 0.000 0.445 160 L N 5.335 126.421 121.223 -0.228 0.000 2.262 160 L HA 0.465 4.803 4.340 -0.003 0.000 0.288 160 L C -0.644 176.134 176.870 -0.154 0.000 1.035 160 L CA -0.144 54.588 54.840 -0.181 0.000 0.820 160 L CB 0.779 42.659 42.059 -0.298 0.000 1.204 160 L HN 0.532 nan 8.230 nan 0.000 0.424 161 F N 3.422 123.270 119.950 -0.171 0.000 2.405 161 F HA 0.257 4.782 4.527 -0.003 0.000 0.355 161 F C 0.761 176.639 175.800 0.129 0.000 1.121 161 F CA -0.214 57.775 58.000 -0.019 0.000 1.112 161 F CB 1.437 40.481 39.000 0.074 0.000 1.126 161 F HN 0.118 nan 8.300 nan 0.000 0.481 162 V N 5.720 125.445 119.914 -0.316 0.000 3.646 162 V HA 0.316 4.434 4.120 -0.003 0.000 0.277 162 V C 0.761 176.956 176.094 0.168 0.000 1.274 162 V CA 1.004 63.277 62.300 -0.044 0.000 1.164 162 V CB -0.853 30.935 31.823 -0.058 0.000 0.926 162 V HN 1.115 nan 8.190 nan 0.000 0.442 163 G N -0.023 108.877 108.800 0.166 0.000 2.515 163 G HA2 0.088 4.046 3.960 -0.003 0.000 0.686 163 G HA3 0.088 4.046 3.960 -0.003 0.000 0.686 163 G C -0.814 174.277 174.900 0.319 0.000 1.274 163 G CA -0.574 44.720 45.100 0.323 0.000 0.874 163 G HN 0.217 nan 8.290 nan 0.000 0.631 164 D N -0.925 119.512 120.400 0.061 0.000 3.729 164 D HA -0.119 4.519 4.640 -0.003 0.000 0.242 164 D C 1.352 177.734 176.300 0.138 0.000 1.091 164 D CA 1.154 55.130 54.000 -0.039 0.000 1.096 164 D CB -0.828 40.029 40.800 0.096 0.000 0.901 164 D HN 0.615 nan 8.370 nan 0.000 0.416 165 L N 1.129 122.255 121.223 -0.162 0.000 2.034 165 L HA -0.039 4.300 4.340 -0.003 0.000 0.203 165 L C 2.474 178.704 176.870 -1.066 0.000 1.074 165 L CA 2.305 56.791 54.840 -0.590 0.000 0.748 165 L CB -0.512 40.851 42.059 -1.159 0.000 0.905 165 L HN 0.525 nan 8.230 nan 0.000 0.439 166 S N -4.600 110.367 115.700 -1.222 0.000 2.649 166 S HA 0.098 4.566 4.470 -0.003 0.000 0.246 166 S C 0.389 174.795 174.600 -0.322 0.000 1.057 166 S CA -0.240 57.365 58.200 -0.990 0.000 1.051 166 S CB -0.063 62.272 63.200 -1.441 0.000 1.018 166 S HN 0.273 nan 8.310 nan 0.000 0.569 167 Y N 0.474 120.462 120.300 -0.521 0.000 4.409 167 Y HA -0.336 4.212 4.550 -0.003 0.000 0.228 167 Y C 1.722 177.493 175.900 -0.216 0.000 1.108 167 Y CA -0.017 57.881 58.100 -0.336 0.000 1.955 167 Y CB -2.175 36.128 38.460 -0.261 0.000 1.615 167 Y HN 0.502 nan 8.280 nan 0.000 0.665 168 A N 0.640 123.266 122.820 -0.324 0.000 1.972 168 A HA -0.219 4.099 4.320 -0.003 0.000 0.219 168 A C 2.043 179.609 177.584 -0.030 0.000 1.169 168 A CA 1.690 53.607 52.037 -0.200 0.000 0.635 168 A CB -0.431 18.215 19.000 -0.590 0.000 0.810 168 A HN 0.621 nan 8.150 nan 0.000 0.446 169 D N -0.375 119.931 120.400 -0.155 0.000 2.403 169 D HA -0.159 4.479 4.640 -0.003 0.000 0.227 169 D C 1.546 177.643 176.300 -0.337 0.000 0.995 169 D CA 0.652 54.432 54.000 -0.367 0.000 0.928 169 D CB -0.460 40.106 40.800 -0.390 0.000 0.887 169 D HN 0.524 nan 8.370 nan 0.000 0.529 170 R N -1.166 119.243 120.500 -0.152 0.000 2.246 170 R HA 0.080 4.419 4.340 -0.003 0.000 0.199 170 R C 0.185 176.283 176.300 -0.336 0.000 0.984 170 R CA 0.023 55.965 56.100 -0.262 0.000 1.015 170 R CB 0.111 30.188 30.300 -0.372 0.000 0.930 170 R HN 0.208 nan 8.270 nan 0.000 0.475 171 Y N 1.684 121.907 120.300 -0.129 0.000 2.298 171 Y HA 0.172 4.721 4.550 -0.003 0.000 0.329 171 Y C -1.737 174.149 175.900 -0.023 0.000 1.293 171 Y CA -2.703 55.357 58.100 -0.066 0.000 1.388 171 Y CB 0.158 38.585 38.460 -0.054 0.000 1.309 171 Y HN -0.059 nan 8.280 nan 0.000 0.544 172 P HA -0.044 nan 4.420 nan 0.000 0.267 172 P C -0.896 176.523 177.300 0.199 0.000 1.205 172 P CA 0.322 63.505 63.100 0.138 0.000 0.765 172 P CB 0.327 32.097 31.700 0.117 0.000 0.828 173 N N 1.569 120.392 118.700 0.205 0.000 2.714 173 N HA -0.222 4.516 4.740 -0.003 0.000 0.250 173 N C -0.140 175.625 175.510 0.426 0.000 1.117 173 N CA 0.583 53.769 53.050 0.226 0.000 0.719 173 N CB -2.043 36.569 38.487 0.208 0.000 1.081 173 N HN 0.707 nan 8.380 nan 0.000 0.557 174 H N -2.309 116.832 119.070 0.119 0.000 2.776 174 H HA -0.195 4.359 4.556 -0.003 0.000 0.300 174 H C -0.095 175.228 175.328 -0.009 0.000 1.161 174 H CA 0.499 56.568 56.048 0.034 0.000 1.147 174 H CB -1.112 28.575 29.762 -0.124 0.000 1.366 174 H HN 0.451 nan 8.280 nan 0.000 0.397 175 D N 1.363 121.865 120.400 0.171 0.000 7.900 175 D HA -0.159 4.480 4.640 -0.003 0.000 0.177 175 D C 0.961 177.195 176.300 -0.110 0.000 1.430 175 D CA 0.689 54.719 54.000 0.049 0.000 0.886 175 D CB -0.495 40.308 40.800 0.006 0.000 1.676 175 D HN 0.583 nan 8.370 nan 0.000 0.967 176 N N 1.879 120.416 118.700 -0.270 0.000 2.651 176 N HA -0.133 4.605 4.740 -0.003 0.000 0.193 176 N C 1.677 176.976 175.510 -0.352 0.000 1.149 176 N CA 0.060 52.810 53.050 -0.499 0.000 0.933 176 N CB 0.399 38.080 38.487 -1.342 0.000 0.974 176 N HN 0.261 nan 8.380 nan 0.000 0.448 177 V N 1.177 120.976 119.914 -0.192 0.000 2.427 177 V HA -0.169 3.949 4.120 -0.003 0.000 0.248 177 V C 2.189 178.206 176.094 -0.129 0.000 1.051 177 V CA 1.345 63.611 62.300 -0.056 0.000 1.048 177 V CB -0.313 31.475 31.823 -0.059 0.000 0.666 177 V HN 0.278 nan 8.190 nan 0.000 0.456 178 R N -1.443 118.901 120.500 -0.260 0.000 2.293 178 R HA -0.167 4.171 4.340 -0.003 0.000 0.219 178 R C 1.872 178.069 176.300 -0.172 0.000 1.091 178 R CA 1.029 56.922 56.100 -0.346 0.000 1.004 178 R CB -0.711 29.244 30.300 -0.575 0.000 0.865 178 R HN 0.643 nan 8.270 nan 0.000 0.469 179 W N 0.512 121.742 121.300 -0.117 0.000 2.523 179 W HA -0.036 4.623 4.660 -0.003 0.000 0.278 179 W C 1.688 178.263 176.519 0.094 0.000 1.236 179 W CA 0.293 57.639 57.345 0.002 0.000 1.306 179 W CB 0.158 29.597 29.460 -0.036 0.000 1.101 179 W HN 0.034 nan 8.180 nan 0.000 0.577 180 D N -0.552 120.002 120.400 0.256 0.000 2.103 180 D HA -0.165 4.474 4.640 -0.003 0.000 0.199 180 D C 2.231 178.607 176.300 0.126 0.000 0.978 180 D CA 2.370 56.484 54.000 0.190 0.000 0.829 180 D CB -0.988 39.889 40.800 0.129 0.000 0.981 180 D HN 0.178 nan 8.370 nan 0.000 0.464 181 T N -1.920 112.607 114.554 -0.045 0.000 2.746 181 T HA -0.208 4.140 4.350 -0.003 0.000 0.267 181 T C 1.960 176.697 174.700 0.062 0.000 1.039 181 T CA 0.906 62.843 62.100 -0.273 0.000 1.142 181 T CB -0.859 67.413 68.868 -0.993 0.000 0.866 181 T HN 0.230 nan 8.240 nan 0.000 0.444 182 W N 2.325 123.633 121.300 0.013 0.000 2.358 182 W HA 0.146 4.805 4.660 -0.002 0.000 0.303 182 W C 2.543 179.207 176.519 0.241 0.000 1.208 182 W CA 1.233 58.712 57.345 0.223 0.000 1.274 182 W CB -0.641 28.877 29.460 0.096 0.000 1.138 182 W HN 0.343 nan 8.180 nan 0.000 0.515 183 G N -0.103 108.965 108.800 0.446 0.000 2.422 183 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.218 183 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.218 183 G C 1.605 176.571 174.900 0.110 0.000 1.140 183 G CA 0.752 46.005 45.100 0.254 0.000 0.775 183 G HN 0.233 nan 8.290 nan 0.000 0.545 184 R N -0.997 119.613 120.500 0.182 0.000 2.073 184 R HA 0.048 4.386 4.340 -0.003 0.000 0.229 184 R C 2.248 178.679 176.300 0.218 0.000 1.120 184 R CA 0.897 57.113 56.100 0.195 0.000 0.967 184 R CB -0.448 29.991 30.300 0.232 0.000 0.862 184 R HN 0.390 nan 8.270 nan 0.000 0.436 185 F N 1.916 121.930 119.950 0.106 0.000 2.069 185 F HA -0.233 4.292 4.527 -0.003 0.000 0.298 185 F C 2.171 177.888 175.800 -0.137 0.000 1.113 185 F CA 2.191 60.207 58.000 0.026 0.000 1.214 185 F CB -1.019 38.036 39.000 0.092 0.000 0.978 185 F HN -0.016 nan 8.300 nan 0.000 0.474 186 T N -2.327 111.788 114.554 -0.733 0.000 3.118 186 T HA -0.054 4.295 4.350 -0.003 0.000 0.260 186 T C 1.761 176.165 174.700 -0.493 0.000 1.139 186 T CA 0.815 62.352 62.100 -0.938 0.000 1.085 186 T CB -0.668 67.354 68.868 -1.410 0.000 0.934 186 T HN 0.592 nan 8.240 nan 0.000 0.518 187 E N 2.121 122.177 120.200 -0.239 0.000 2.130 187 E HA -0.288 4.061 4.350 -0.003 0.000 0.196 187 E C 2.425 179.032 176.600 0.011 0.000 0.998 187 E CA 1.341 57.681 56.400 -0.099 0.000 0.806 187 E CB -0.171 29.539 29.700 0.018 0.000 0.738 187 E HN 0.777 nan 8.360 nan 0.000 0.459 188 R N -0.027 120.519 120.500 0.076 0.000 2.170 188 R HA -0.116 4.223 4.340 -0.003 0.000 0.242 188 R C 2.279 178.774 176.300 0.325 0.000 1.145 188 R CA 1.796 58.038 56.100 0.237 0.000 0.984 188 R CB -0.371 30.029 30.300 0.165 0.000 0.869 188 R HN -0.009 nan 8.270 nan 0.000 0.455 189 S N 0.174 115.991 115.700 0.194 0.000 2.517 189 S HA 0.028 4.497 4.470 -0.003 0.000 0.228 189 S C 1.882 176.656 174.600 0.290 0.000 1.060 189 S CA 0.364 58.773 58.200 0.349 0.000 0.937 189 S CB 0.107 63.628 63.200 0.535 0.000 0.840 189 S HN 0.232 nan 8.310 nan 0.000 0.546 190 V N 2.179 122.016 119.914 -0.127 0.000 2.913 190 V HA 0.135 4.253 4.120 -0.003 0.000 0.260 190 V C 2.518 178.569 176.094 -0.072 0.000 1.098 190 V CA 1.333 63.487 62.300 -0.242 0.000 1.121 190 V CB -1.578 29.943 31.823 -0.504 0.000 0.714 190 V HN 0.529 nan 8.190 nan 0.000 0.487 191 A N -1.131 121.587 122.820 -0.169 0.000 2.119 191 A HA 0.020 4.338 4.320 -0.003 0.000 0.216 191 A C 1.890 179.245 177.584 -0.382 0.000 1.152 191 A CA 1.130 52.892 52.037 -0.459 0.000 0.708 191 A CB -0.427 18.011 19.000 -0.938 0.000 0.805 191 A HN 0.617 nan 8.150 nan 0.000 0.460 192 Y N -0.542 119.871 120.300 0.188 0.000 2.581 192 Y HA 0.197 4.745 4.550 -0.003 0.000 0.271 192 Y C 0.974 177.035 175.900 0.267 0.000 1.100 192 Y CA 0.277 58.534 58.100 0.261 0.000 1.281 192 Y CB 0.393 38.981 38.460 0.212 0.000 1.237 192 Y HN 0.497 nan 8.280 nan 0.000 0.514 193 Q N 1.237 121.278 119.800 0.400 0.000 2.347 193 Q HA 0.463 4.801 4.340 -0.003 0.000 0.271 193 Q C -3.185 173.033 176.000 0.363 0.000 1.064 193 Q CA -2.512 53.503 55.803 0.353 0.000 0.800 193 Q CB 2.939 31.890 28.738 0.355 0.000 1.304 193 Q HN -0.153 nan 8.270 nan 0.000 0.438 194 P HA 0.016 nan 4.420 nan 0.000 0.269 194 P C -1.256 176.263 177.300 0.365 0.000 1.209 194 P CA 0.141 63.382 63.100 0.235 0.000 0.776 194 P CB 0.356 32.128 31.700 0.119 0.000 0.876 195 W N 2.350 123.563 121.300 -0.145 0.000 2.587 195 W HA 0.333 4.991 4.660 -0.003 0.000 0.324 195 W C -0.345 175.778 176.519 -0.659 0.000 1.040 195 W CA -0.626 56.470 57.345 -0.416 0.000 1.222 195 W CB 0.952 29.988 29.460 -0.706 0.000 1.381 195 W HN 0.126 nan 8.180 nan 0.000 0.483 196 I N 3.126 123.561 120.570 -0.225 0.000 2.325 196 I HA 0.158 4.326 4.170 -0.003 0.000 0.291 196 I C -0.261 175.827 176.117 -0.049 0.000 1.019 196 I CA -1.483 59.771 61.300 -0.078 0.000 1.302 196 I CB -0.422 37.616 38.000 0.063 0.000 1.401 196 I HN 0.369 nan 8.210 nan 0.000 0.485 197 W N 5.548 127.153 121.300 0.509 0.000 2.316 197 W HA 0.489 5.147 4.660 -0.003 0.000 0.321 197 W C 0.265 177.111 176.519 0.544 0.000 1.203 197 W CA -0.349 57.322 57.345 0.542 0.000 1.214 197 W CB 0.945 30.733 29.460 0.546 0.000 1.169 197 W HN 0.340 nan 8.180 nan 0.000 0.561 198 T N 1.921 116.920 114.554 0.742 0.000 2.886 198 T HA 0.610 4.959 4.350 -0.003 0.000 0.292 198 T C -0.581 174.312 174.700 0.322 0.000 1.012 198 T CA -0.702 61.681 62.100 0.471 0.000 0.982 198 T CB 1.466 70.532 68.868 0.330 0.000 1.018 198 T HN 0.489 nan 8.240 nan 0.000 0.451 199 A N 2.030 124.944 122.820 0.156 0.000 2.289 199 A HA 0.801 5.120 4.320 -0.003 0.000 0.298 199 A C 0.632 178.190 177.584 -0.042 0.000 1.208 199 A CA -0.351 51.596 52.037 -0.151 0.000 0.845 199 A CB 0.300 19.124 19.000 -0.293 0.000 1.125 199 A HN 0.982 nan 8.150 nan 0.000 0.517 200 G N 0.649 109.314 108.800 -0.224 0.000 2.820 200 G HA2 0.413 4.372 3.960 -0.003 0.000 0.291 200 G HA3 0.413 4.372 3.960 -0.003 0.000 0.291 200 G C 0.646 175.329 174.900 -0.362 0.000 1.323 200 G CA -0.050 44.726 45.100 -0.540 0.000 1.055 200 G HN 0.725 nan 8.290 nan 0.000 0.520 201 N N -0.844 117.509 118.700 -0.579 0.000 2.309 201 N HA -0.152 4.586 4.740 -0.003 0.000 0.182 201 N C 1.170 176.366 175.510 -0.524 0.000 1.018 201 N CA 1.130 53.728 53.050 -0.753 0.000 0.876 201 N CB -0.461 37.473 38.487 -0.920 0.000 0.972 201 N HN 0.594 nan 8.380 nan 0.000 0.434 202 H N 0.016 118.854 119.070 -0.388 0.000 2.561 202 H HA 0.068 4.623 4.556 -0.003 0.000 0.278 202 H C 0.670 175.837 175.328 -0.268 0.000 1.014 202 H CA 0.744 56.562 56.048 -0.383 0.000 1.211 202 H CB 0.474 29.842 29.762 -0.656 0.000 1.365 202 H HN 0.373 nan 8.280 nan 0.000 0.594 203 E N -0.038 120.070 120.200 -0.153 0.000 2.400 203 E HA 0.060 4.408 4.350 -0.003 0.000 0.195 203 E C 2.096 178.656 176.600 -0.066 0.000 1.012 203 E CA -0.106 56.296 56.400 0.002 0.000 0.875 203 E CB 0.251 29.866 29.700 -0.142 0.000 0.859 203 E HN 0.399 nan 8.360 nan 0.000 0.498 204 I N 1.275 121.608 120.570 -0.395 0.000 2.142 204 I HA -0.241 3.928 4.170 -0.003 0.000 0.240 204 I C 0.194 176.108 176.117 -0.339 0.000 1.078 204 I CA 0.933 61.743 61.300 -0.815 0.000 1.343 204 I CB -0.353 37.234 38.000 -0.689 0.000 1.046 204 I HN 0.093 nan 8.210 nan 0.000 0.405 205 E N 0.728 120.872 120.200 -0.094 0.000 2.222 205 E HA -0.278 4.070 4.350 -0.003 0.000 0.189 205 E C -0.408 176.314 176.600 0.203 0.000 1.415 205 E CA 0.063 56.561 56.400 0.162 0.000 0.689 205 E CB -1.795 28.039 29.700 0.223 0.000 1.107 205 E HN 0.318 nan 8.360 nan 0.000 0.350 206 F N 1.237 121.175 119.950 -0.020 0.000 2.375 206 F HA 0.431 4.957 4.527 -0.003 0.000 0.362 206 F C 0.190 175.999 175.800 0.015 0.000 1.129 206 F CA -0.669 57.310 58.000 -0.034 0.000 1.154 206 F CB 0.732 39.676 39.000 -0.093 0.000 1.205 206 F HN 0.138 nan 8.300 nan 0.000 0.513 207 A N 8.508 131.121 122.820 -0.344 0.000 2.978 207 A HA 0.474 4.792 4.320 -0.003 0.000 0.341 207 A C -2.219 175.083 177.584 -0.470 0.000 1.105 207 A CA -1.299 50.535 52.037 -0.338 0.000 0.819 207 A CB 0.093 18.928 19.000 -0.274 0.000 1.080 207 A HN 0.546 nan 8.150 nan 0.000 0.476 208 P HA -0.205 nan 4.420 nan 0.000 0.215 208 P C 1.002 178.131 177.300 -0.284 0.000 1.153 208 P CA 1.654 64.470 63.100 -0.472 0.000 0.853 208 P CB 0.280 31.714 31.700 -0.444 0.000 0.788 209 E N 0.157 120.210 120.200 -0.244 0.000 2.147 209 E HA -0.184 4.164 4.350 -0.003 0.000 0.199 209 E C 1.629 178.092 176.600 -0.230 0.000 1.005 209 E CA 1.249 57.537 56.400 -0.188 0.000 0.810 209 E CB -1.247 28.359 29.700 -0.158 0.000 0.736 209 E HN 0.457 nan 8.360 nan 0.000 0.460 210 I N -3.097 117.268 120.570 -0.341 0.000 3.914 210 I HA 0.301 4.470 4.170 -0.003 0.000 0.333 210 I C -0.312 175.656 176.117 -0.248 0.000 1.449 210 I CA -0.465 60.544 61.300 -0.486 0.000 1.135 210 I CB -0.062 37.328 38.000 -1.017 0.000 1.073 210 I HN -0.121 nan 8.210 nan 0.000 0.401 211 N N 2.237 120.812 118.700 -0.208 0.000 2.747 211 N HA -0.141 4.597 4.740 -0.003 0.000 0.249 211 N C -0.634 174.750 175.510 -0.211 0.000 1.107 211 N CA 0.917 53.870 53.050 -0.160 0.000 0.707 211 N CB -0.662 37.788 38.487 -0.062 0.000 1.054 211 N HN 0.592 nan 8.380 nan 0.000 0.555 212 E N 0.247 120.258 120.200 -0.316 0.000 2.102 212 E HA 0.291 4.640 4.350 -0.003 0.000 0.263 212 E C 1.005 177.471 176.600 -0.224 0.000 0.894 212 E CA -0.146 56.063 56.400 -0.318 0.000 0.746 212 E CB 0.968 30.304 29.700 -0.607 0.000 1.129 212 E HN 0.354 nan 8.360 nan 0.000 0.416 213 T N -0.830 113.668 114.554 -0.094 0.000 3.170 213 T HA 0.165 4.514 4.350 -0.003 0.000 0.288 213 T C 0.284 175.127 174.700 0.237 0.000 0.992 213 T CA -0.427 61.686 62.100 0.021 0.000 0.909 213 T CB 0.384 69.269 68.868 0.028 0.000 1.133 213 T HN 0.175 nan 8.240 nan 0.000 0.530 214 E N 2.801 123.099 120.200 0.163 0.000 2.081 214 E HA 0.357 4.705 4.350 -0.003 0.000 0.276 214 E C -2.726 173.980 176.600 0.177 0.000 0.950 214 E CA -2.438 54.065 56.400 0.171 0.000 0.776 214 E CB 1.244 31.034 29.700 0.150 0.000 1.094 214 E HN 0.187 nan 8.360 nan 0.000 0.402 215 P HA -0.030 nan 4.420 nan 0.000 0.266 215 P C -0.632 176.704 177.300 0.060 0.000 1.195 215 P CA 0.176 63.221 63.100 -0.092 0.000 0.768 215 P CB 0.070 31.627 31.700 -0.238 0.000 0.838 216 F N -0.767 119.231 119.950 0.080 0.000 3.034 216 F HA -0.280 4.246 4.527 -0.003 0.000 0.286 216 F C 1.727 177.631 175.800 0.173 0.000 0.804 216 F CA 1.190 59.268 58.000 0.129 0.000 1.161 216 F CB -2.104 36.929 39.000 0.055 0.000 1.317 216 F HN 0.361 nan 8.300 nan 0.000 0.453 217 K N 0.801 121.356 120.400 0.259 0.000 1.978 217 K HA -0.156 4.162 4.320 -0.003 0.000 0.214 217 K C -0.742 175.866 176.600 0.014 0.000 1.049 217 K CA 2.266 58.676 56.287 0.205 0.000 0.939 217 K CB -0.820 31.834 32.500 0.257 0.000 0.721 217 K HN 0.176 nan 8.250 nan 0.000 0.441 218 P HA -0.142 nan 4.420 nan 0.000 0.216 218 P C 1.102 178.024 177.300 -0.631 0.000 1.153 218 P CA 1.009 63.692 63.100 -0.696 0.000 0.848 218 P CB -0.108 31.133 31.700 -0.766 0.000 0.787 219 F N 1.533 121.192 119.950 -0.485 0.000 2.095 219 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 219 F C 2.158 177.889 175.800 -0.114 0.000 1.104 219 F CA 2.141 59.950 58.000 -0.318 0.000 1.232 219 F CB -1.123 37.913 39.000 0.059 0.000 0.987 219 F HN -0.055 nan 8.300 nan 0.000 0.475 220 S N -1.171 114.396 115.700 -0.221 0.000 2.423 220 S HA -0.217 4.252 4.470 -0.003 0.000 0.231 220 S C 1.941 176.312 174.600 -0.381 0.000 1.014 220 S CA 1.037 59.022 58.200 -0.358 0.000 0.965 220 S CB -1.328 61.781 63.200 -0.152 0.000 0.785 220 S HN 0.520 nan 8.310 nan 0.000 0.495 221 Y N 1.976 122.083 120.300 -0.322 0.000 2.220 221 Y HA 0.159 4.708 4.550 -0.003 0.000 0.291 221 Y C 2.864 178.674 175.900 -0.151 0.000 1.129 221 Y CA 1.181 59.158 58.100 -0.204 0.000 1.161 221 Y CB -0.094 38.148 38.460 -0.362 0.000 0.997 221 Y HN 0.184 nan 8.280 nan 0.000 0.522 222 R N -1.601 118.766 120.500 -0.222 0.000 2.100 222 R HA -0.025 4.313 4.340 -0.003 0.000 0.220 222 R C -0.558 175.348 176.300 -0.657 0.000 1.091 222 R CA 0.759 56.596 56.100 -0.439 0.000 0.986 222 R CB -0.083 29.814 30.300 -0.671 0.000 0.888 222 R HN 0.135 nan 8.270 nan 0.000 0.444 223 Y N 0.621 120.712 120.300 -0.349 0.000 2.388 223 Y HA 0.324 4.872 4.550 -0.003 0.000 0.328 223 Y C -0.081 175.617 175.900 -0.336 0.000 0.963 223 Y CA -0.724 57.107 58.100 -0.449 0.000 1.240 223 Y CB 0.810 38.658 38.460 -1.020 0.000 1.118 223 Y HN -0.032 nan 8.280 nan 0.000 0.484 224 H N 1.851 120.719 119.070 -0.336 0.000 2.502 224 H HA 0.767 5.321 4.556 -0.003 0.000 0.338 224 H C -0.662 174.554 175.328 -0.188 0.000 1.155 224 H CA -1.166 54.642 56.048 -0.399 0.000 1.237 224 H CB 2.253 31.631 29.762 -0.641 0.000 1.534 224 H HN 0.470 nan 8.280 nan 0.000 0.523 225 V N -0.253 119.539 119.914 -0.203 0.000 2.971 225 V HA 0.308 4.426 4.120 -0.003 0.000 0.309 225 V C -2.639 173.224 176.094 -0.384 0.000 1.130 225 V CA -2.278 59.819 62.300 -0.338 0.000 0.964 225 V CB 2.310 33.651 31.823 -0.803 0.000 1.029 225 V HN 0.670 nan 8.190 nan 0.000 0.427 226 P HA 0.093 nan 4.420 nan 0.000 0.228 226 P C 0.486 177.605 177.300 -0.301 0.000 1.748 226 P CA 0.014 62.934 63.100 -0.299 0.000 0.909 226 P CB -0.793 30.808 31.700 -0.165 0.000 1.882 227 Y N -0.026 120.035 120.300 -0.399 0.000 2.403 227 Y HA -0.075 4.473 4.550 -0.003 0.000 0.291 227 Y C 1.442 177.217 175.900 -0.208 0.000 1.143 227 Y CA 0.950 58.855 58.100 -0.326 0.000 1.257 227 Y CB -1.101 37.062 38.460 -0.496 0.000 0.984 227 Y HN 0.021 nan 8.280 nan 0.000 0.550 228 E N 0.945 120.748 120.200 -0.661 0.000 2.435 228 E HA 0.069 4.417 4.350 -0.003 0.000 0.195 228 E C 2.246 178.760 176.600 -0.143 0.000 1.029 228 E CA 0.667 56.855 56.400 -0.353 0.000 0.865 228 E CB -0.112 29.339 29.700 -0.415 0.000 0.833 228 E HN 0.601 nan 8.360 nan 0.000 0.510 229 A N 0.973 123.719 122.820 -0.124 0.000 1.883 229 A HA -0.134 4.185 4.320 -0.003 0.000 0.217 229 A C 1.485 179.105 177.584 0.060 0.000 1.186 229 A CA 1.236 53.252 52.037 -0.034 0.000 0.624 229 A CB -0.395 18.588 19.000 -0.028 0.000 0.822 229 A HN 0.264 nan 8.150 nan 0.000 0.444 230 S N -0.461 115.329 115.700 0.150 0.000 2.632 230 S HA 0.411 4.879 4.470 -0.003 0.000 0.267 230 S C -0.190 174.581 174.600 0.286 0.000 1.276 230 S CA -0.530 57.855 58.200 0.308 0.000 0.998 230 S CB 0.708 64.250 63.200 0.569 0.000 0.953 230 S HN 0.321 nan 8.310 nan 0.000 0.547 231 Q N 1.210 121.232 119.800 0.370 0.000 2.894 231 Q HA 0.338 4.676 4.340 -0.003 0.000 0.358 231 Q C 0.119 176.311 176.000 0.319 0.000 1.155 231 Q CA -0.034 55.928 55.803 0.264 0.000 0.960 231 Q CB 0.077 28.935 28.738 0.200 0.000 1.428 231 Q HN 0.591 nan 8.270 nan 0.000 0.437 232 S N -0.141 115.678 115.700 0.199 0.000 2.592 232 S HA 0.218 4.687 4.470 -0.003 0.000 0.271 232 S C 0.980 175.586 174.600 0.010 0.000 1.326 232 S CA -0.116 58.027 58.200 -0.094 0.000 1.024 232 S CB 0.634 63.509 63.200 -0.541 0.000 0.921 232 S HN 0.557 nan 8.310 nan 0.000 0.527 233 T N 0.111 114.594 114.554 -0.118 0.000 3.134 233 T HA 0.385 4.733 4.350 -0.003 0.000 0.260 233 T C 0.235 174.636 174.700 -0.499 0.000 1.027 233 T CA -0.235 61.808 62.100 -0.095 0.000 0.913 233 T CB -0.075 68.812 68.868 0.033 0.000 1.046 233 T HN 0.412 nan 8.240 nan 0.000 0.553 234 S N 1.494 116.508 115.700 -1.143 0.000 2.550 234 S HA 0.537 5.005 4.470 -0.003 0.000 0.270 234 S C -2.675 170.657 174.600 -2.112 0.000 1.145 234 S CA -1.303 55.908 58.200 -1.648 0.000 0.852 234 S CB 2.280 64.468 63.200 -1.686 0.000 1.119 234 S HN -0.055 nan 8.310 nan 0.000 0.465 235 P HA 0.201 nan 4.420 nan 0.000 0.249 235 P C 0.420 177.141 177.300 -0.966 0.000 1.229 235 P CA 0.196 62.379 63.100 -1.528 0.000 0.788 235 P CB -0.199 30.698 31.700 -1.338 0.000 1.072 236 F N -0.526 119.072 119.950 -0.587 0.000 2.776 236 F HA 0.208 4.733 4.527 -0.003 0.000 0.300 236 F C 0.685 176.580 175.800 0.158 0.000 1.116 236 F CA -0.509 57.394 58.000 -0.162 0.000 1.375 236 F CB -0.612 38.287 39.000 -0.169 0.000 1.109 236 F HN 0.034 nan 8.300 nan 0.000 0.585 237 W N 0.178 121.470 121.300 -0.014 0.000 3.405 237 W HA 0.562 5.221 4.660 -0.003 0.000 0.329 237 W C -1.424 174.829 176.519 -0.443 0.000 1.142 237 W CA -2.102 55.117 57.345 -0.209 0.000 1.235 237 W CB -0.114 29.185 29.460 -0.268 0.000 1.341 237 W HN 0.026 nan 8.180 nan 0.000 0.481 238 Y N 0.076 120.192 120.300 -0.306 0.000 2.905 238 Y HA 0.856 5.405 4.550 -0.003 0.000 0.322 238 Y C -1.102 174.915 175.900 0.195 0.000 1.455 238 Y CA -1.359 56.578 58.100 -0.271 0.000 1.083 238 Y CB 1.050 39.444 38.460 -0.110 0.000 1.473 238 Y HN 0.727 nan 8.280 nan 0.000 0.449 239 S N 0.638 116.580 115.700 0.404 0.000 2.537 239 S HA 0.842 5.310 4.470 -0.003 0.000 0.271 239 S C -1.620 173.122 174.600 0.236 0.000 1.148 239 S CA -0.320 58.069 58.200 0.315 0.000 0.868 239 S CB 1.108 64.611 63.200 0.505 0.000 1.115 239 S HN 1.325 nan 8.310 nan 0.000 0.461 240 I N -0.300 120.327 120.570 0.096 0.000 2.994 240 I HA 0.695 4.863 4.170 -0.003 0.000 0.306 240 I C -1.469 174.586 176.117 -0.103 0.000 1.195 240 I CA -1.102 60.218 61.300 0.034 0.000 1.001 240 I CB 2.279 40.343 38.000 0.107 0.000 1.244 240 I HN 0.512 nan 8.210 nan 0.000 0.437 241 K N 2.881 123.211 120.400 -0.116 0.000 2.270 241 K HA 0.699 5.017 4.320 -0.003 0.000 0.255 241 K C -1.083 175.513 176.600 -0.008 0.000 0.936 241 K CA -0.861 55.357 56.287 -0.115 0.000 0.809 241 K CB 2.764 35.174 32.500 -0.149 0.000 1.131 241 K HN 0.651 nan 8.250 nan 0.000 0.427 242 R N 1.788 122.303 120.500 0.026 0.000 2.508 242 R HA 0.479 4.818 4.340 -0.003 0.000 0.283 242 R C -0.412 175.852 176.300 -0.060 0.000 1.120 242 R CA 0.424 56.509 56.100 -0.024 0.000 0.958 242 R CB 1.273 31.559 30.300 -0.024 0.000 1.215 242 R HN 0.830 nan 8.270 nan 0.000 0.427 243 A N 2.371 125.124 122.820 -0.111 0.000 5.277 243 A HA -0.335 3.984 4.320 -0.003 0.000 0.304 243 A C 0.679 178.312 177.584 0.081 0.000 1.976 243 A CA 1.482 53.490 52.037 -0.048 0.000 0.715 243 A CB -2.244 16.683 19.000 -0.123 0.000 1.275 243 A HN 1.372 nan 8.150 nan 0.000 0.367 244 S N 0.364 116.177 115.700 0.189 0.000 2.597 244 S HA 0.640 5.109 4.470 -0.003 0.000 0.224 244 S C 0.423 175.255 174.600 0.388 0.000 0.955 244 S CA 1.047 59.417 58.200 0.283 0.000 0.933 244 S CB -0.255 63.169 63.200 0.374 0.000 0.788 244 S HN 2.241 nan 8.310 nan 0.000 0.488 245 A N 1.219 124.236 122.820 0.328 0.000 2.337 245 A HA 0.738 5.056 4.320 -0.003 0.000 0.331 245 A C -0.903 176.821 177.584 0.234 0.000 1.137 245 A CA -0.729 51.506 52.037 0.329 0.000 0.807 245 A CB 0.835 19.996 19.000 0.269 0.000 1.250 245 A HN 0.627 nan 8.150 nan 0.000 0.468 246 H N 1.012 120.142 119.070 0.100 0.000 2.800 246 H HA 0.608 5.162 4.556 -0.003 0.000 0.322 246 H C -1.165 174.157 175.328 -0.010 0.000 0.979 246 H CA -0.518 55.557 56.048 0.045 0.000 1.277 246 H CB 0.595 30.378 29.762 0.036 0.000 1.484 246 H HN 0.550 nan 8.280 nan 0.000 0.512 247 I N 6.549 127.185 120.570 0.111 0.000 2.359 247 I HA 0.265 4.433 4.170 -0.003 0.000 0.294 247 I C -0.309 175.853 176.117 0.074 0.000 0.987 247 I CA -0.591 60.718 61.300 0.015 0.000 1.225 247 I CB 1.669 39.613 38.000 -0.094 0.000 1.366 247 I HN 0.510 nan 8.210 nan 0.000 0.466 248 I N 6.446 127.033 120.570 0.029 0.000 2.418 248 I HA 0.348 4.516 4.170 -0.003 0.000 0.287 248 I C -0.688 175.423 176.117 -0.010 0.000 1.008 248 I CA -0.767 60.581 61.300 0.080 0.000 1.104 248 I CB 2.022 40.058 38.000 0.060 0.000 1.264 248 I HN 0.199 nan 8.210 nan 0.000 0.438 249 V N 7.370 127.231 119.914 -0.088 0.000 2.435 249 V HA 0.509 4.627 4.120 -0.003 0.000 0.290 249 V C 0.116 176.231 176.094 0.034 0.000 1.030 249 V CA -0.447 61.766 62.300 -0.145 0.000 0.881 249 V CB 1.731 33.238 31.823 -0.527 0.000 0.983 249 V HN 0.501 nan 8.190 nan 0.000 0.445 250 L N 2.608 123.897 121.223 0.111 0.000 2.286 250 L HA 0.686 5.024 4.340 -0.003 0.000 0.265 250 L C 0.046 177.044 176.870 0.213 0.000 1.012 250 L CA -0.570 54.389 54.840 0.198 0.000 0.818 250 L CB 2.143 44.312 42.059 0.183 0.000 1.337 250 L HN 0.590 nan 8.230 nan 0.000 0.438 251 S N -0.928 114.921 115.700 0.248 0.000 2.667 251 S HA 0.245 4.713 4.470 -0.003 0.000 0.304 251 S C 0.620 175.293 174.600 0.122 0.000 1.135 251 S CA -0.600 57.732 58.200 0.219 0.000 1.125 251 S CB 1.118 64.537 63.200 0.365 0.000 0.996 251 S HN 0.606 nan 8.310 nan 0.000 0.474 252 S N 3.695 119.349 115.700 -0.078 0.000 2.419 252 S HA -0.061 4.407 4.470 -0.003 0.000 0.233 252 S C 0.538 174.855 174.600 -0.471 0.000 1.016 252 S CA 1.227 59.199 58.200 -0.379 0.000 0.974 252 S CB -0.297 62.392 63.200 -0.851 0.000 0.786 252 S HN 0.884 nan 8.310 nan 0.000 0.492 253 Y N 1.128 121.527 120.300 0.166 0.000 2.485 253 Y HA 0.442 4.990 4.550 -0.003 0.000 0.260 253 Y C 1.225 177.221 175.900 0.160 0.000 1.173 253 Y CA -0.593 57.587 58.100 0.134 0.000 1.252 253 Y CB -0.116 38.409 38.460 0.108 0.000 1.123 253 Y HN 0.056 nan 8.280 nan 0.000 0.524 254 S N -0.175 115.669 115.700 0.240 0.000 2.690 254 S HA 0.792 5.260 4.470 -0.003 0.000 0.285 254 S C 0.031 174.656 174.600 0.042 0.000 1.135 254 S CA -0.571 57.767 58.200 0.230 0.000 1.020 254 S CB 0.757 64.182 63.200 0.376 0.000 1.159 254 S HN 0.204 nan 8.310 nan 0.000 0.534 255 A N 0.345 123.151 122.820 -0.023 0.000 2.303 255 A HA 0.642 4.960 4.320 -0.003 0.000 0.317 255 A C -0.811 176.665 177.584 -0.181 0.000 1.149 255 A CA -0.429 51.464 52.037 -0.239 0.000 0.822 255 A CB 0.026 18.935 19.000 -0.151 0.000 1.131 255 A HN 0.930 nan 8.150 nan 0.000 0.493 256 Y N 0.425 120.695 120.300 -0.049 0.000 2.738 256 Y HA 0.499 5.047 4.550 -0.003 0.000 0.249 256 Y C 0.844 176.744 175.900 -0.001 0.000 1.157 256 Y CA -0.881 57.232 58.100 0.022 0.000 1.189 256 Y CB -0.796 37.636 38.460 -0.046 0.000 1.262 256 Y HN 0.665 nan 8.280 nan 0.000 0.554 257 G N 1.512 110.245 108.800 -0.112 0.000 2.699 257 G HA2 0.126 4.085 3.960 -0.003 0.000 0.246 257 G HA3 0.126 4.085 3.960 -0.003 0.000 0.246 257 G C -0.433 174.267 174.900 -0.333 0.000 1.219 257 G CA -0.796 44.205 45.100 -0.165 0.000 0.866 257 G HN 0.479 nan 8.290 nan 0.000 0.572 258 R N -0.101 120.082 120.500 -0.529 0.000 2.449 258 R HA 0.418 4.756 4.340 -0.003 0.000 0.296 258 R C 1.405 177.376 176.300 -0.549 0.000 1.047 258 R CA 1.317 56.800 56.100 -1.028 0.000 1.018 258 R CB 0.005 29.950 30.300 -0.591 0.000 0.962 258 R HN 1.179 nan 8.270 nan 0.000 0.428 259 G N 2.250 110.759 108.800 -0.485 0.000 2.254 259 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.225 259 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.225 259 G C 0.231 175.139 174.900 0.013 0.000 1.003 259 G CA 0.179 45.216 45.100 -0.105 0.000 0.622 259 G HN 0.837 nan 8.290 nan 0.000 0.507 260 T N -0.254 114.300 114.554 -0.000 0.000 2.748 260 T HA 0.490 4.838 4.350 -0.003 0.000 0.304 260 T C -0.727 174.070 174.700 0.163 0.000 1.041 260 T CA -0.198 61.943 62.100 0.068 0.000 1.033 260 T CB 1.491 70.376 68.868 0.028 0.000 0.995 260 T HN 0.011 nan 8.240 nan 0.000 0.536 261 P HA -0.101 nan 4.420 nan 0.000 0.215 261 P C 1.835 179.249 177.300 0.190 0.000 1.153 261 P CA 1.036 64.299 63.100 0.272 0.000 0.853 261 P CB 0.026 31.969 31.700 0.404 0.000 0.788 262 Q N -1.656 117.992 119.800 -0.253 0.000 2.079 262 Q HA -0.225 4.113 4.340 -0.003 0.000 0.200 262 Q C 2.159 178.157 176.000 -0.005 0.000 0.974 262 Q CA 1.334 56.677 55.803 -0.766 0.000 0.840 262 Q CB -0.626 27.384 28.738 -1.214 0.000 0.898 262 Q HN 0.164 nan 8.270 nan 0.000 0.430 263 Y N 1.049 121.408 120.300 0.099 0.000 2.070 263 Y HA -0.242 4.306 4.550 -0.003 0.000 0.280 263 Y C 2.326 178.395 175.900 0.282 0.000 1.148 263 Y CA 2.344 60.632 58.100 0.313 0.000 1.125 263 Y CB -0.668 37.967 38.460 0.291 0.000 0.975 263 Y HN 0.079 nan 8.280 nan 0.000 0.492 264 T N 0.137 115.001 114.554 0.517 0.000 2.699 264 T HA -0.298 4.050 4.350 -0.003 0.000 0.268 264 T C 1.312 176.137 174.700 0.207 0.000 1.036 264 T CA 1.839 64.148 62.100 0.348 0.000 1.147 264 T CB -0.816 68.234 68.868 0.303 0.000 0.862 264 T HN 0.726 nan 8.240 nan 0.000 0.446 265 W N 1.407 122.769 121.300 0.104 0.000 2.379 265 W HA -0.013 4.645 4.660 -0.003 0.000 0.307 265 W C 1.923 178.445 176.519 0.005 0.000 1.200 265 W CA 0.450 57.858 57.345 0.103 0.000 1.297 265 W CB -0.739 28.872 29.460 0.252 0.000 1.140 265 W HN 0.142 nan 8.180 nan 0.000 0.507 266 L N 1.970 123.112 121.223 -0.134 0.000 2.042 266 L HA -0.174 4.165 4.340 -0.003 0.000 0.210 266 L C 2.537 179.087 176.870 -0.533 0.000 1.076 266 L CA 2.443 57.010 54.840 -0.455 0.000 0.749 266 L CB -1.244 40.671 42.059 -0.239 0.000 0.893 266 L HN 0.083 nan 8.230 nan 0.000 0.432 267 K N -0.623 119.495 120.400 -0.469 0.000 2.032 267 K HA -0.263 4.055 4.320 -0.003 0.000 0.209 267 K C 2.217 178.473 176.600 -0.574 0.000 1.048 267 K CA 1.865 57.689 56.287 -0.772 0.000 0.927 267 K CB -0.039 32.081 32.500 -0.634 0.000 0.712 267 K HN 0.156 nan 8.250 nan 0.000 0.441 268 K N 0.677 120.826 120.400 -0.417 0.000 2.097 268 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 268 K C 1.938 178.273 176.600 -0.441 0.000 1.049 268 K CA 1.567 57.648 56.287 -0.345 0.000 0.933 268 K CB -0.089 32.271 32.500 -0.233 0.000 0.717 268 K HN 0.149 nan 8.250 nan 0.000 0.442 269 E N 0.579 120.382 120.200 -0.662 0.000 2.072 269 E HA -0.103 4.245 4.350 -0.003 0.000 0.191 269 E C 1.632 177.890 176.600 -0.570 0.000 0.985 269 E CA 1.139 57.136 56.400 -0.671 0.000 0.801 269 E CB -0.186 28.831 29.700 -1.139 0.000 0.750 269 E HN 0.214 nan 8.360 nan 0.000 0.452 270 L N 0.098 120.903 121.223 -0.697 0.000 2.127 270 L HA -0.140 4.199 4.340 -0.003 0.000 0.211 270 L C 2.524 178.918 176.870 -0.792 0.000 1.089 270 L CA 1.294 55.592 54.840 -0.903 0.000 0.757 270 L CB -0.293 40.951 42.059 -1.359 0.000 0.899 270 L HN 0.104 nan 8.230 nan 0.000 0.434 271 R N 0.039 120.219 120.500 -0.534 0.000 2.237 271 R HA -0.103 4.235 4.340 -0.003 0.000 0.219 271 R C 1.660 177.855 176.300 -0.175 0.000 1.080 271 R CA 0.737 56.692 56.100 -0.243 0.000 0.995 271 R CB -0.050 30.146 30.300 -0.173 0.000 0.875 271 R HN 0.395 nan 8.270 nan 0.000 0.462 272 K N 0.335 120.608 120.400 -0.211 0.000 2.404 272 K HA 0.128 4.446 4.320 -0.003 0.000 0.194 272 K C 0.102 176.656 176.600 -0.077 0.000 1.023 272 K CA 0.075 56.299 56.287 -0.105 0.000 1.094 272 K CB 0.779 33.242 32.500 -0.061 0.000 0.841 272 K HN -0.075 nan 8.250 nan 0.000 0.523 273 V N 2.516 122.300 119.914 -0.217 0.000 2.555 273 V HA 0.044 4.162 4.120 -0.003 0.000 0.286 273 V C 0.102 176.125 176.094 -0.119 0.000 1.044 273 V CA 0.063 62.185 62.300 -0.298 0.000 1.026 273 V CB 0.702 32.233 31.823 -0.487 0.000 0.981 273 V HN 0.119 nan 8.190 nan 0.000 0.480 274 K N 4.922 125.304 120.400 -0.030 0.000 2.507 274 K HA 0.416 4.735 4.320 -0.003 0.000 0.253 274 K C 0.613 177.210 176.600 -0.004 0.000 0.969 274 K CA -0.697 55.584 56.287 -0.011 0.000 0.908 274 K CB 1.359 33.882 32.500 0.039 0.000 1.127 274 K HN 0.403 nan 8.250 nan 0.000 0.437 275 R N 0.429 120.861 120.500 -0.114 0.000 2.280 275 R HA -0.046 4.292 4.340 -0.003 0.000 0.207 275 R C 1.001 177.416 176.300 0.192 0.000 1.043 275 R CA 0.727 56.763 56.100 -0.106 0.000 1.006 275 R CB -0.056 29.862 30.300 -0.637 0.000 0.885 275 R HN 0.497 nan 8.270 nan 0.000 0.467 276 S N 0.011 115.821 115.700 0.183 0.000 2.527 276 S HA -0.026 4.443 4.470 -0.003 0.000 0.222 276 S C 1.630 176.360 174.600 0.217 0.000 0.985 276 S CA 0.454 58.865 58.200 0.352 0.000 0.921 276 S CB 0.326 63.663 63.200 0.229 0.000 0.772 276 S HN 0.408 nan 8.310 nan 0.000 0.529 277 E N 1.621 121.911 120.200 0.151 0.000 2.279 277 E HA 0.023 4.371 4.350 -0.003 0.000 0.199 277 E C -0.268 176.405 176.600 0.122 0.000 0.893 277 E CA 0.765 57.233 56.400 0.113 0.000 0.978 277 E CB 0.677 30.437 29.700 0.099 0.000 0.964 277 E HN 0.502 nan 8.360 nan 0.000 0.486 278 T N 0.185 114.830 114.554 0.152 0.000 2.991 278 T HA 0.330 4.679 4.350 -0.003 0.000 0.347 278 T C -2.110 172.701 174.700 0.184 0.000 1.122 278 T CA -1.856 60.358 62.100 0.190 0.000 1.062 278 T CB 1.570 70.579 68.868 0.236 0.000 1.043 278 T HN -0.071 nan 8.240 nan 0.000 0.491 279 P HA -0.091 nan 4.420 nan 0.000 0.215 279 P C -0.137 177.130 177.300 -0.055 0.000 1.153 279 P CA 0.803 63.962 63.100 0.099 0.000 0.853 279 P CB 0.016 31.657 31.700 -0.098 0.000 0.788 280 W N 0.836 122.277 121.300 0.234 0.000 2.335 280 W HA 0.419 5.077 4.660 -0.003 0.000 0.306 280 W C 0.150 176.744 176.519 0.125 0.000 1.216 280 W CA -0.638 56.837 57.345 0.218 0.000 1.237 280 W CB 0.356 29.984 29.460 0.280 0.000 1.243 280 W HN -0.156 nan 8.180 nan 0.000 0.493 281 L N 6.395 127.771 121.223 0.254 0.000 2.294 281 L HA 0.607 4.945 4.340 -0.003 0.000 0.283 281 L C -0.904 175.972 176.870 0.010 0.000 1.015 281 L CA -0.716 54.173 54.840 0.082 0.000 0.831 281 L CB 0.185 42.231 42.059 -0.022 0.000 1.217 281 L HN 0.335 nan 8.230 nan 0.000 0.420 282 I N 5.086 125.625 120.570 -0.051 0.000 2.530 282 I HA 0.583 4.752 4.170 -0.003 0.000 0.297 282 I C -0.785 175.223 176.117 -0.182 0.000 1.011 282 I CA -0.988 60.212 61.300 -0.167 0.000 1.107 282 I CB 2.189 40.065 38.000 -0.207 0.000 1.285 282 I HN 0.226 nan 8.210 nan 0.000 0.436 283 V N 6.306 126.069 119.914 -0.252 0.000 2.735 283 V HA 0.532 4.650 4.120 -0.003 0.000 0.310 283 V C -0.336 175.677 176.094 -0.135 0.000 1.061 283 V CA -0.576 61.580 62.300 -0.241 0.000 0.913 283 V CB 2.248 33.781 31.823 -0.484 0.000 1.005 283 V HN 0.451 nan 8.190 nan 0.000 0.428 284 L N 5.688 126.874 121.223 -0.061 0.000 2.354 284 L HA 0.867 5.205 4.340 -0.003 0.000 0.269 284 L C -0.438 176.456 176.870 0.040 0.000 1.005 284 L CA -0.555 54.294 54.840 0.015 0.000 0.819 284 L CB 1.899 43.966 42.059 0.014 0.000 1.311 284 L HN 0.803 nan 8.230 nan 0.000 0.423 285 M N -0.885 118.761 119.600 0.076 0.000 2.694 285 M HA 0.347 4.826 4.480 -0.003 0.000 0.276 285 M C -0.615 175.758 176.300 0.121 0.000 1.167 285 M CA -0.706 54.650 55.300 0.095 0.000 0.849 285 M CB 2.305 34.948 32.600 0.071 0.000 1.705 285 M HN 0.494 nan 8.290 nan 0.000 0.504 286 H N 0.931 120.009 119.070 0.013 0.000 2.306 286 H HA 0.352 4.906 4.556 -0.003 0.000 0.307 286 H C 0.237 175.552 175.328 -0.021 0.000 1.061 286 H CA 2.142 58.206 56.048 0.027 0.000 1.359 286 H CB 0.389 30.204 29.762 0.088 0.000 1.407 286 H HN 0.665 nan 8.280 nan 0.000 0.517 287 S N 2.965 118.569 115.700 -0.160 0.000 2.448 287 S HA 0.194 4.663 4.470 -0.003 0.000 0.279 287 S C -2.549 171.980 174.600 -0.117 0.000 1.195 287 S CA -1.650 56.411 58.200 -0.231 0.000 1.051 287 S CB 0.467 63.485 63.200 -0.302 0.000 0.948 287 S HN 0.283 nan 8.310 nan 0.000 0.493 288 P HA 0.064 nan 4.420 nan 0.000 0.271 288 P C 0.707 177.956 177.300 -0.086 0.000 1.220 288 P CA -0.216 62.877 63.100 -0.013 0.000 0.768 288 P CB 0.678 32.394 31.700 0.028 0.000 0.848 289 L N 2.104 123.262 121.223 -0.108 0.000 2.109 289 L HA -0.037 4.301 4.340 -0.003 0.000 0.207 289 L C 0.580 177.054 176.870 -0.660 0.000 1.086 289 L CA 1.491 56.122 54.840 -0.348 0.000 0.760 289 L CB -0.398 41.479 42.059 -0.304 0.000 0.910 289 L HN 0.361 nan 8.230 nan 0.000 0.437 290 Y N 0.456 120.527 120.300 -0.381 0.000 2.328 290 Y HA 0.377 4.925 4.550 -0.003 0.000 0.333 290 Y C -0.024 175.854 175.900 -0.037 0.000 0.958 290 Y CA -0.768 57.127 58.100 -0.341 0.000 1.167 290 Y CB 1.167 39.341 38.460 -0.476 0.000 1.151 290 Y HN -0.008 nan 8.280 nan 0.000 0.470 291 N N 0.927 119.735 118.700 0.180 0.000 2.537 291 N HA 0.107 4.845 4.740 -0.003 0.000 0.281 291 N C -0.806 175.004 175.510 0.501 0.000 1.097 291 N CA -0.203 53.041 53.050 0.322 0.000 0.964 291 N CB 1.577 40.200 38.487 0.226 0.000 1.588 291 N HN 0.539 nan 8.380 nan 0.000 0.511 292 S N 1.653 117.623 115.700 0.451 0.000 2.575 292 S HA 0.225 4.693 4.470 -0.003 0.000 0.237 292 S C -0.201 174.443 174.600 0.073 0.000 0.975 292 S CA -0.369 57.986 58.200 0.259 0.000 0.960 292 S CB -0.427 62.786 63.200 0.021 0.000 0.822 292 S HN 0.459 nan 8.310 nan 0.000 0.472 293 Y N 2.243 122.606 120.300 0.105 0.000 2.326 293 Y HA 0.431 4.979 4.550 -0.003 0.000 0.324 293 Y C 1.698 177.628 175.900 0.051 0.000 1.291 293 Y CA -1.091 57.035 58.100 0.044 0.000 1.348 293 Y CB 0.449 38.956 38.460 0.078 0.000 1.294 293 Y HN 0.050 nan 8.280 nan 0.000 0.525 294 N N -0.489 118.307 118.700 0.160 0.000 2.270 294 N HA -0.169 4.570 4.740 -0.003 0.000 0.181 294 N C 0.108 175.749 175.510 0.218 0.000 1.016 294 N CA 0.714 53.820 53.050 0.092 0.000 0.870 294 N CB -0.145 38.347 38.487 0.010 0.000 0.979 294 N HN 0.619 nan 8.380 nan 0.000 0.431 295 H N 1.236 120.337 119.070 0.052 0.000 2.955 295 H HA -0.036 4.518 4.556 -0.003 0.000 0.290 295 H C 0.027 175.297 175.328 -0.097 0.000 1.047 295 H CA 0.122 56.081 56.048 -0.147 0.000 1.484 295 H CB 0.006 29.616 29.762 -0.253 0.000 1.501 295 H HN 0.299 nan 8.280 nan 0.000 0.521 296 H N 2.475 121.550 119.070 0.008 0.000 2.969 296 H HA -0.243 4.312 4.556 -0.003 0.000 0.269 296 H C -0.379 174.999 175.328 0.084 0.000 1.230 296 H CA 0.641 56.660 56.048 -0.048 0.000 1.123 296 H CB -2.154 27.480 29.762 -0.212 0.000 1.289 296 H HN 0.466 nan 8.280 nan 0.000 0.364 297 F N 1.986 121.997 119.950 0.101 0.000 2.543 297 F HA 0.231 4.756 4.527 -0.003 0.000 0.375 297 F C 1.505 177.330 175.800 0.042 0.000 1.075 297 F CA 0.838 58.886 58.000 0.079 0.000 1.225 297 F CB 0.231 39.272 39.000 0.067 0.000 1.099 297 F HN 0.313 nan 8.300 nan 0.000 0.561 298 M N 3.277 122.459 119.600 -0.696 0.000 2.939 298 M HA -0.302 4.176 4.480 -0.003 0.000 0.202 298 M C 1.046 177.171 176.300 -0.291 0.000 0.592 298 M CA 1.037 55.962 55.300 -0.625 0.000 0.749 298 M CB -1.374 30.767 32.600 -0.764 0.000 2.692 298 M HN 0.732 nan 8.290 nan 0.000 0.382 299 E N -0.048 120.065 120.200 -0.146 0.000 2.152 299 E HA -0.033 4.316 4.350 -0.003 0.000 0.192 299 E C 1.951 178.474 176.600 -0.130 0.000 0.983 299 E CA 1.108 57.470 56.400 -0.064 0.000 0.818 299 E CB -0.000 29.735 29.700 0.059 0.000 0.758 299 E HN 0.748 nan 8.360 nan 0.000 0.467 300 G N 0.967 109.658 108.800 -0.183 0.000 2.776 300 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.209 300 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.209 300 G C 1.141 175.857 174.900 -0.307 0.000 1.145 300 G CA 0.012 44.968 45.100 -0.241 0.000 0.791 300 G HN 0.064 nan 8.290 nan 0.000 0.530 301 E N 1.409 121.430 120.200 -0.298 0.000 2.038 301 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 301 E C 2.928 179.362 176.600 -0.276 0.000 1.000 301 E CA 1.230 57.443 56.400 -0.310 0.000 0.803 301 E CB -0.663 28.870 29.700 -0.278 0.000 0.750 301 E HN 0.341 nan 8.360 nan 0.000 0.448 302 A N 1.446 124.143 122.820 -0.206 0.000 1.873 302 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 302 A C 2.290 179.682 177.584 -0.320 0.000 1.193 302 A CA 2.379 54.319 52.037 -0.160 0.000 0.629 302 A CB -0.682 18.312 19.000 -0.010 0.000 0.826 302 A HN 0.325 nan 8.150 nan 0.000 0.447 303 M N -1.283 118.006 119.600 -0.518 0.000 2.229 303 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 303 M C 2.260 178.142 176.300 -0.697 0.000 1.063 303 M CA 1.717 56.442 55.300 -0.957 0.000 1.114 303 M CB -0.136 31.908 32.600 -0.926 0.000 1.387 303 M HN 0.460 nan 8.290 nan 0.000 0.420 304 R N -0.241 119.976 120.500 -0.472 0.000 2.083 304 R HA -0.175 4.163 4.340 -0.003 0.000 0.237 304 R C 2.102 178.160 176.300 -0.402 0.000 1.137 304 R CA 2.258 58.115 56.100 -0.405 0.000 0.951 304 R CB -0.674 29.372 30.300 -0.424 0.000 0.851 304 R HN 0.622 nan 8.270 nan 0.000 0.434 305 T N -1.800 112.534 114.554 -0.366 0.000 2.977 305 T HA -0.088 4.261 4.350 -0.003 0.000 0.271 305 T C 1.704 176.190 174.700 -0.357 0.000 1.105 305 T CA 1.309 63.235 62.100 -0.290 0.000 1.116 305 T CB 0.032 68.775 68.868 -0.208 0.000 0.878 305 T HN 0.158 nan 8.240 nan 0.000 0.509 306 K N -0.900 119.162 120.400 -0.564 0.000 2.244 306 K HA 0.363 4.681 4.320 -0.003 0.000 0.200 306 K C 1.017 177.049 176.600 -0.946 0.000 1.052 306 K CA 0.423 56.262 56.287 -0.747 0.000 0.980 306 K CB 0.246 32.172 32.500 -0.956 0.000 0.838 306 K HN 0.339 nan 8.250 nan 0.000 0.481 307 F N 0.416 119.864 119.950 -0.837 0.000 2.724 307 F HA 0.288 4.814 4.527 -0.003 0.000 0.306 307 F C 1.732 176.801 175.800 -1.217 0.000 1.100 307 F CA -0.389 56.894 58.000 -1.196 0.000 1.255 307 F CB -0.206 38.142 39.000 -1.086 0.000 1.072 307 F HN 0.075 nan 8.300 nan 0.000 0.589 308 E N 1.284 121.133 120.200 -0.585 0.000 2.049 308 E HA -0.264 4.084 4.350 -0.003 0.000 0.198 308 E C 2.381 178.895 176.600 -0.144 0.000 1.007 308 E CA 1.731 57.947 56.400 -0.306 0.000 0.809 308 E CB -0.062 29.583 29.700 -0.093 0.000 0.749 308 E HN 0.245 nan 8.360 nan 0.000 0.450 309 A N 0.446 123.196 122.820 -0.118 0.000 1.940 309 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 309 A C 1.777 179.499 177.584 0.231 0.000 1.176 309 A CA 1.525 53.599 52.037 0.062 0.000 0.631 309 A CB -1.033 18.016 19.000 0.083 0.000 0.814 309 A HN 0.524 nan 8.150 nan 0.000 0.446 310 W N -0.848 120.420 121.300 -0.053 0.000 2.388 310 W HA -0.030 4.629 4.660 -0.003 0.000 0.294 310 W C 1.921 178.610 176.519 0.283 0.000 1.212 310 W CA 0.326 57.725 57.345 0.091 0.000 1.271 310 W CB -1.430 28.014 29.460 -0.026 0.000 1.126 310 W HN 0.364 nan 8.180 nan 0.000 0.535 311 F N -0.174 119.973 119.950 0.329 0.000 2.146 311 F HA -0.139 4.387 4.527 -0.003 0.000 0.298 311 F C 2.319 178.212 175.800 0.155 0.000 1.096 311 F CA 0.480 58.599 58.000 0.199 0.000 1.275 311 F CB -1.712 37.374 39.000 0.143 0.000 1.008 311 F HN -0.306 nan 8.300 nan 0.000 0.480 312 V N 0.317 120.422 119.914 0.320 0.000 2.307 312 V HA -0.268 3.850 4.120 -0.003 0.000 0.245 312 V C 2.504 178.667 176.094 0.115 0.000 1.045 312 V CA 1.979 64.389 62.300 0.183 0.000 1.024 312 V CB -0.686 31.222 31.823 0.141 0.000 0.651 312 V HN 0.263 nan 8.190 nan 0.000 0.449 313 K N -0.501 119.962 120.400 0.106 0.000 2.063 313 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 313 K C 1.815 178.281 176.600 -0.222 0.000 1.048 313 K CA 2.044 58.287 56.287 -0.074 0.000 0.928 313 K CB -0.241 32.190 32.500 -0.116 0.000 0.713 313 K HN 0.545 nan 8.250 nan 0.000 0.442 314 Y N 0.596 120.926 120.300 0.051 0.000 2.461 314 Y HA 0.195 4.743 4.550 -0.003 0.000 0.277 314 Y C -0.235 175.663 175.900 -0.002 0.000 1.182 314 Y CA 0.030 58.128 58.100 -0.003 0.000 1.276 314 Y CB 0.407 38.850 38.460 -0.028 0.000 1.087 314 Y HN -0.008 nan 8.280 nan 0.000 0.519 315 K N 0.123 120.598 120.400 0.124 0.000 3.150 315 K HA -0.161 4.158 4.320 -0.003 0.000 0.267 315 K C -0.198 176.444 176.600 0.070 0.000 1.028 315 K CA 0.506 56.842 56.287 0.081 0.000 0.753 315 K CB -1.875 30.658 32.500 0.054 0.000 1.288 315 K HN 0.225 nan 8.250 nan 0.000 0.473 316 V N -1.638 118.314 119.914 0.063 0.000 2.740 316 V HA 0.007 4.125 4.120 -0.003 0.000 0.303 316 V C 1.392 177.470 176.094 -0.026 0.000 1.054 316 V CA 0.100 62.384 62.300 -0.028 0.000 1.106 316 V CB 1.290 33.009 31.823 -0.173 0.000 0.957 316 V HN 0.277 nan 8.190 nan 0.000 0.486 317 D N 2.841 123.261 120.400 0.034 0.000 2.077 317 D HA 0.012 4.650 4.640 -0.003 0.000 0.196 317 D C 0.639 176.967 176.300 0.048 0.000 0.986 317 D CA 2.061 56.157 54.000 0.160 0.000 0.829 317 D CB 0.289 41.338 40.800 0.415 0.000 0.983 317 D HN 0.627 nan 8.370 nan 0.000 0.453 318 V N -0.341 119.450 119.914 -0.205 0.000 3.102 318 V HA 0.561 4.679 4.120 -0.003 0.000 0.312 318 V C -0.263 175.397 176.094 -0.723 0.000 1.135 318 V CA -0.952 61.021 62.300 -0.545 0.000 1.022 318 V CB 2.781 33.958 31.823 -1.076 0.000 1.056 318 V HN -0.204 nan 8.190 nan 0.000 0.436 319 V N 2.010 121.412 119.914 -0.853 0.000 2.509 319 V HA 0.470 4.588 4.120 -0.003 0.000 0.289 319 V C -1.128 174.650 176.094 -0.527 0.000 1.026 319 V CA -0.152 61.788 62.300 -0.599 0.000 0.872 319 V CB 1.147 32.705 31.823 -0.442 0.000 1.017 319 V HN 0.681 nan 8.190 nan 0.000 0.436 320 F N 3.090 122.925 119.950 -0.192 0.000 2.385 320 F HA 0.845 5.370 4.527 -0.003 0.000 0.336 320 F C 0.690 176.453 175.800 -0.062 0.000 1.100 320 F CA -0.048 57.872 58.000 -0.133 0.000 1.116 320 F CB 1.608 40.503 39.000 -0.174 0.000 1.166 320 F HN 0.577 nan 8.300 nan 0.000 0.511 321 A N 0.977 123.892 122.820 0.160 0.000 2.567 321 A HA 0.939 5.257 4.320 -0.003 0.000 0.289 321 A C -0.427 177.185 177.584 0.048 0.000 1.177 321 A CA -0.065 52.018 52.037 0.076 0.000 0.694 321 A CB 1.197 20.224 19.000 0.046 0.000 1.292 321 A HN 0.925 nan 8.150 nan 0.000 0.425 322 G N -2.542 106.221 108.800 -0.061 0.000 3.265 322 G HA2 0.508 4.466 3.960 -0.003 0.000 0.171 322 G HA3 0.508 4.466 3.960 -0.003 0.000 0.171 322 G C 0.268 175.065 174.900 -0.172 0.000 1.110 322 G CA 1.339 46.404 45.100 -0.058 0.000 0.855 322 G HN 1.980 nan 8.290 nan 0.000 0.658 323 H N -2.194 116.626 119.070 -0.418 0.000 4.844 323 H HA -0.222 4.332 4.556 -0.003 0.000 0.071 323 H C 0.556 175.756 175.328 -0.214 0.000 0.589 323 H CA 1.716 57.526 56.048 -0.396 0.000 1.006 323 H CB -1.229 28.152 29.762 -0.635 0.000 0.443 323 H HN 0.456 nan 8.280 nan 0.000 0.779 324 V N 2.683 122.516 119.914 -0.136 0.000 2.432 324 V HA 0.153 4.271 4.120 -0.003 0.000 0.271 324 V C 0.501 176.557 176.094 -0.063 0.000 1.046 324 V CA 0.345 62.548 62.300 -0.162 0.000 0.945 324 V CB 0.796 32.505 31.823 -0.190 0.000 0.992 324 V HN 0.464 nan 8.190 nan 0.000 0.471 325 H N 4.433 123.504 119.070 0.001 0.000 3.045 325 H HA 0.585 5.140 4.556 -0.003 0.000 0.254 325 H C 0.478 175.778 175.328 -0.046 0.000 1.747 325 H CA 0.334 56.409 56.048 0.045 0.000 1.444 325 H CB 0.244 30.068 29.762 0.104 0.000 1.778 325 H HN 0.873 nan 8.280 nan 0.000 0.544 326 A N 1.460 124.300 122.820 0.034 0.000 2.428 326 A HA 0.334 4.652 4.320 -0.003 0.000 0.304 326 A C -2.311 175.333 177.584 0.099 0.000 1.085 326 A CA -0.796 51.238 52.037 -0.005 0.000 0.605 326 A CB 0.773 19.563 19.000 -0.350 0.000 1.393 326 A HN 0.338 nan 8.150 nan 0.000 0.541 327 Y N 0.603 120.894 120.300 -0.015 0.000 2.524 327 Y HA 0.762 5.311 4.550 -0.003 0.000 0.344 327 Y C -0.333 175.581 175.900 0.023 0.000 1.012 327 Y CA -0.334 57.688 58.100 -0.131 0.000 1.068 327 Y CB 1.865 39.935 38.460 -0.650 0.000 1.249 327 Y HN 1.017 nan 8.280 nan 0.000 0.468 328 E N 4.133 123.935 120.200 -0.663 0.000 2.431 328 E HA 0.361 4.709 4.350 -0.003 0.000 0.287 328 E C -2.118 174.158 176.600 -0.541 0.000 1.032 328 E CA -0.823 55.334 56.400 -0.404 0.000 0.839 328 E CB 1.374 31.123 29.700 0.083 0.000 1.218 328 E HN 0.776 nan 8.360 nan 0.000 0.424 329 R N 2.585 122.888 120.500 -0.329 0.000 2.574 329 R HA 0.502 4.840 4.340 -0.003 0.000 0.288 329 R C -0.928 175.360 176.300 -0.021 0.000 1.004 329 R CA -0.236 55.754 56.100 -0.185 0.000 0.895 329 R CB 1.685 31.894 30.300 -0.152 0.000 1.191 329 R HN 0.688 nan 8.270 nan 0.000 0.444 330 S N 2.159 117.871 115.700 0.021 0.000 2.748 330 S HA 0.513 4.981 4.470 -0.003 0.000 0.299 330 S C -0.352 174.255 174.600 0.011 0.000 1.119 330 S CA -0.832 57.407 58.200 0.064 0.000 0.997 330 S CB 1.483 64.762 63.200 0.132 0.000 1.223 330 S HN 0.561 nan 8.310 nan 0.000 0.541 331 E N 0.392 120.601 120.200 0.015 0.000 2.232 331 E HA 0.354 4.702 4.350 -0.003 0.000 0.265 331 E C -0.592 175.982 176.600 -0.043 0.000 1.001 331 E CA -0.644 55.746 56.400 -0.018 0.000 0.870 331 E CB 0.871 30.575 29.700 0.006 0.000 1.175 331 E HN 0.509 nan 8.360 nan 0.000 0.407 332 R N 0.743 121.211 120.500 -0.054 0.000 2.357 332 R HA 0.222 4.560 4.340 -0.003 0.000 0.330 332 R C -0.384 175.892 176.300 -0.039 0.000 1.102 332 R CA 0.003 56.072 56.100 -0.052 0.000 0.974 332 R CB 0.083 30.357 30.300 -0.043 0.000 1.002 332 R HN 0.090 nan 8.270 nan 0.000 0.463 333 V N 1.745 121.618 119.914 -0.069 0.000 3.001 333 V HA 0.503 4.621 4.120 -0.003 0.000 0.314 333 V C -0.376 175.676 176.094 -0.070 0.000 1.099 333 V CA -0.531 61.704 62.300 -0.108 0.000 0.989 333 V CB 2.407 34.086 31.823 -0.241 0.000 1.040 333 V HN 0.869 nan 8.190 nan 0.000 0.434 334 S N 2.169 117.866 115.700 -0.005 0.000 2.588 334 S HA 0.640 5.108 4.470 -0.003 0.000 0.275 334 S C -1.009 173.645 174.600 0.090 0.000 1.130 334 S CA -0.600 57.650 58.200 0.082 0.000 0.855 334 S CB 2.134 65.380 63.200 0.078 0.000 1.116 334 S HN 0.753 nan 8.310 nan 0.000 0.472 335 N N 1.449 120.213 118.700 0.107 0.000 2.639 335 N HA 0.222 4.960 4.740 -0.003 0.000 0.265 335 N C -0.362 175.169 175.510 0.036 0.000 1.689 335 N CA -0.354 52.731 53.050 0.059 0.000 0.813 335 N CB 0.061 38.569 38.487 0.034 0.000 1.353 335 N HN 0.811 nan 8.380 nan 0.000 0.510 336 I N -1.978 118.621 120.570 0.049 0.000 3.736 336 I HA 0.581 4.749 4.170 -0.003 0.000 0.338 336 I C 0.462 176.611 176.117 0.054 0.000 1.558 336 I CA -0.398 60.927 61.300 0.043 0.000 1.147 336 I CB 0.629 38.654 38.000 0.041 0.000 1.275 336 I HN 0.113 nan 8.210 nan 0.000 0.454 337 A N 0.173 123.037 122.820 0.074 0.000 2.431 337 A HA 0.220 4.538 4.320 -0.003 0.000 0.239 337 A C 0.417 178.067 177.584 0.111 0.000 1.230 337 A CA -0.233 51.848 52.037 0.073 0.000 0.928 337 A CB -0.080 18.956 19.000 0.060 0.000 1.006 337 A HN 0.525 nan 8.150 nan 0.000 0.520 338 Y N 1.836 122.122 120.300 -0.022 0.000 2.497 338 Y HA 0.304 4.852 4.550 -0.003 0.000 0.334 338 Y C 0.543 176.427 175.900 -0.027 0.000 1.199 338 Y CA 0.383 58.467 58.100 -0.027 0.000 1.425 338 Y CB 0.583 39.019 38.460 -0.039 0.000 1.291 338 Y HN 0.106 nan 8.280 nan 0.000 0.562 339 K N 7.688 127.726 120.400 -0.604 0.000 3.099 339 K HA 0.186 4.504 4.320 -0.003 0.000 0.197 339 K C -0.068 176.109 176.600 -0.704 0.000 1.114 339 K CA 0.032 56.016 56.287 -0.504 0.000 1.024 339 K CB 0.528 32.890 32.500 -0.229 0.000 0.711 339 K HN 0.708 nan 8.250 nan 0.000 0.432 340 I N -1.020 118.630 120.570 -1.533 0.000 4.624 340 I HA -0.431 3.737 4.170 -0.003 0.000 0.049 340 I C 1.769 177.651 176.117 -0.392 0.000 0.621 340 I CA 2.892 63.628 61.300 -0.940 0.000 0.836 340 I CB -2.328 35.457 38.000 -0.357 0.000 0.765 340 I HN 0.409 nan 8.210 nan 0.000 0.159 341 T N -1.129 113.268 114.554 -0.260 0.000 3.022 341 T HA 0.098 4.446 4.350 -0.003 0.000 0.250 341 T C 0.930 175.598 174.700 -0.054 0.000 1.060 341 T CA 0.705 62.748 62.100 -0.096 0.000 1.013 341 T CB -0.152 68.671 68.868 -0.075 0.000 0.982 341 T HN 0.555 nan 8.240 nan 0.000 0.508 342 D N 1.694 122.040 120.400 -0.089 0.000 2.336 342 D HA 0.147 4.786 4.640 -0.003 0.000 0.229 342 D C 1.772 178.103 176.300 0.052 0.000 1.061 342 D CA 0.490 54.477 54.000 -0.022 0.000 0.875 342 D CB -0.985 39.793 40.800 -0.037 0.000 0.904 342 D HN 0.501 nan 8.370 nan 0.000 0.525 343 G N 0.710 109.583 108.800 0.122 0.000 2.216 343 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.269 343 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.269 343 G C 0.499 175.495 174.900 0.159 0.000 0.981 343 G CA 0.531 45.728 45.100 0.161 0.000 0.658 343 G HN 0.488 nan 8.290 nan 0.000 0.539 344 L N 1.202 122.538 121.223 0.189 0.000 2.437 344 L HA 0.286 4.624 4.340 -0.003 0.000 0.243 344 L C 1.327 178.291 176.870 0.157 0.000 1.346 344 L CA -0.012 54.914 54.840 0.142 0.000 1.233 344 L CB -0.242 41.884 42.059 0.111 0.000 1.436 344 L HN 0.537 nan 8.230 nan 0.000 0.416 345 C N -2.073 117.263 119.300 0.060 0.000 2.792 345 C HA 0.559 5.018 4.460 -0.003 0.000 0.306 345 C C 0.389 175.334 174.990 -0.074 0.000 1.462 345 C CA -0.509 58.445 59.018 -0.106 0.000 1.640 345 C CB -0.823 26.686 27.740 -0.386 0.000 2.434 345 C HN 0.471 nan 8.230 nan 0.000 0.538 346 T N 2.787 117.335 114.554 -0.009 0.000 2.928 346 T HA 0.475 4.823 4.350 -0.003 0.000 0.296 346 T C -2.882 171.844 174.700 0.043 0.000 1.000 346 T CA -0.416 61.696 62.100 0.020 0.000 0.989 346 T CB 1.842 70.732 68.868 0.037 0.000 1.005 346 T HN 0.153 nan 8.240 nan 0.000 0.442 347 P HA 0.217 nan 4.420 nan 0.000 0.264 347 P C -0.896 176.452 177.300 0.079 0.000 1.183 347 P CA -0.174 62.977 63.100 0.085 0.000 0.763 347 P CB 0.510 32.286 31.700 0.127 0.000 0.807 348 V N 3.504 123.449 119.914 0.052 0.000 2.914 348 V HA 0.297 4.415 4.120 -0.003 0.000 0.314 348 V C 0.146 176.255 176.094 0.026 0.000 1.084 348 V CA -1.023 61.301 62.300 0.041 0.000 0.963 348 V CB 2.295 34.140 31.823 0.036 0.000 1.025 348 V HN 0.419 nan 8.190 nan 0.000 0.432 349 K N 2.787 123.200 120.400 0.022 0.000 2.350 349 K HA 0.216 4.534 4.320 -0.003 0.000 0.279 349 K C -0.989 175.617 176.600 0.009 0.000 1.027 349 K CA 0.087 56.381 56.287 0.011 0.000 0.969 349 K CB 0.444 32.951 32.500 0.010 0.000 0.954 349 K HN 0.687 nan 8.250 nan 0.000 0.474 350 D N 3.112 123.516 120.400 0.005 0.000 2.855 350 D HA 0.077 4.715 4.640 -0.003 0.000 0.241 350 D C -0.164 176.139 176.300 0.006 0.000 1.277 350 D CA -0.330 53.676 54.000 0.010 0.000 0.918 350 D CB 1.604 42.418 40.800 0.023 0.000 1.462 350 D HN 0.494 nan 8.370 nan 0.000 0.559 351 Q N 1.420 121.221 119.800 0.002 0.000 2.444 351 Q HA 0.103 4.441 4.340 -0.003 0.000 0.206 351 Q C 0.824 176.827 176.000 0.006 0.000 0.948 351 Q CA 0.276 56.079 55.803 0.001 0.000 0.946 351 Q CB 0.569 29.304 28.738 -0.005 0.000 1.027 351 Q HN 0.279 nan 8.270 nan 0.000 0.513 352 S N -0.110 115.596 115.700 0.011 0.000 2.503 352 S HA 0.217 4.685 4.470 -0.003 0.000 0.215 352 S C 0.737 175.359 174.600 0.037 0.000 1.003 352 S CA -0.043 58.168 58.200 0.018 0.000 0.910 352 S CB 0.423 63.630 63.200 0.013 0.000 0.790 352 S HN 0.373 nan 8.310 nan 0.000 0.514 353 A N 3.568 126.410 122.820 0.037 0.000 2.407 353 A HA 0.505 4.823 4.320 -0.003 0.000 0.248 353 A C -2.228 175.347 177.584 -0.015 0.000 1.082 353 A CA -1.290 50.777 52.037 0.049 0.000 0.785 353 A CB -0.061 18.980 19.000 0.068 0.000 1.020 353 A HN 0.168 nan 8.150 nan 0.000 0.489 354 P HA 0.238 nan 4.420 nan 0.000 0.275 354 P C -0.649 176.450 177.300 -0.336 0.000 1.266 354 P CA -0.234 62.729 63.100 -0.227 0.000 0.793 354 P CB 0.661 32.119 31.700 -0.403 0.000 1.074 355 V N 1.350 121.095 119.914 -0.281 0.000 2.407 355 V HA 0.152 4.270 4.120 -0.003 0.000 0.278 355 V C -0.309 175.545 176.094 -0.398 0.000 1.037 355 V CA -0.270 61.893 62.300 -0.228 0.000 0.900 355 V CB -0.192 31.594 31.823 -0.062 0.000 0.983 355 V HN 0.331 nan 8.190 nan 0.000 0.459 356 Y N 5.491 125.711 120.300 -0.134 0.000 2.425 356 Y HA 0.544 5.092 4.550 -0.003 0.000 0.347 356 Y C 0.326 176.150 175.900 -0.127 0.000 0.976 356 Y CA -0.342 57.688 58.100 -0.116 0.000 1.190 356 Y CB 0.648 39.123 38.460 0.025 0.000 1.136 356 Y HN 0.430 nan 8.280 nan 0.000 0.517 357 I N 2.859 123.355 120.570 -0.123 0.000 2.493 357 I HA 0.370 4.538 4.170 -0.003 0.000 0.298 357 I C -0.108 176.035 176.117 0.044 0.000 0.998 357 I CA -0.719 60.524 61.300 -0.094 0.000 1.137 357 I CB 2.137 40.027 38.000 -0.183 0.000 1.310 357 I HN 0.536 nan 8.210 nan 0.000 0.445 358 T N 5.982 120.566 114.554 0.050 0.000 2.833 358 T HA 0.482 4.830 4.350 -0.003 0.000 0.297 358 T C -0.262 174.554 174.700 0.193 0.000 1.015 358 T CA -0.636 61.526 62.100 0.104 0.000 0.963 358 T CB 0.679 69.581 68.868 0.056 0.000 0.955 358 T HN 0.426 nan 8.240 nan 0.000 0.449 359 I N 1.911 122.623 120.570 0.237 0.000 3.137 359 I HA 0.449 4.617 4.170 -0.003 0.000 0.343 359 I C 0.782 177.026 176.117 0.211 0.000 1.394 359 I CA -0.825 60.650 61.300 0.292 0.000 0.952 359 I CB -0.296 37.884 38.000 0.299 0.000 1.921 359 I HN 0.811 nan 8.210 nan 0.000 0.530 360 G N 2.389 111.304 108.800 0.192 0.000 3.562 360 G HA2 0.081 4.040 3.960 -0.003 0.000 0.279 360 G HA3 0.081 4.040 3.960 -0.003 0.000 0.279 360 G C 0.250 175.330 174.900 0.299 0.000 1.314 360 G CA -0.058 45.178 45.100 0.226 0.000 1.189 360 G HN 0.632 nan 8.290 nan 0.000 0.562 361 D N -0.877 119.708 120.400 0.308 0.000 2.593 361 D HA 0.248 4.886 4.640 -0.003 0.000 0.241 361 D C 1.580 178.133 176.300 0.422 0.000 1.257 361 D CA -0.019 54.220 54.000 0.398 0.000 0.828 361 D CB 0.416 41.472 40.800 0.426 0.000 1.049 361 D HN 0.079 nan 8.370 nan 0.000 0.490 362 A N 0.045 123.024 122.820 0.265 0.000 2.168 362 A HA 0.471 4.789 4.320 -0.003 0.000 0.215 362 A C 1.844 179.451 177.584 0.039 0.000 1.152 362 A CA 1.137 53.290 52.037 0.192 0.000 0.716 362 A CB -0.168 18.949 19.000 0.195 0.000 0.794 362 A HN 0.574 nan 8.150 nan 0.000 0.465 363 G N -0.896 107.864 108.800 -0.066 0.000 3.345 363 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.199 363 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.199 363 G C 0.444 175.064 174.900 -0.468 0.000 1.057 363 G CA 0.447 45.247 45.100 -0.500 0.000 0.865 363 G HN 1.062 nan 8.290 nan 0.000 0.449 364 N N 0.565 119.037 118.700 -0.382 0.000 1.147 364 N HA -0.364 4.375 4.740 -0.003 0.000 0.110 364 N C 0.948 176.128 175.510 -0.550 0.000 0.748 364 N CA 2.258 54.860 53.050 -0.747 0.000 0.836 364 N CB -1.489 36.270 38.487 -1.214 0.000 1.055 364 N HN 1.258 nan 8.380 nan 0.000 0.639 365 Y N -0.466 119.492 120.300 -0.570 0.000 2.718 365 Y HA 0.614 5.162 4.550 -0.003 0.000 0.322 365 Y C 1.605 177.412 175.900 -0.156 0.000 1.122 365 Y CA -0.589 57.328 58.100 -0.305 0.000 1.348 365 Y CB -0.581 37.723 38.460 -0.261 0.000 1.174 365 Y HN 0.958 nan 8.280 nan 0.000 0.523 366 G N -0.051 108.552 108.800 -0.329 0.000 2.171 366 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.238 366 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.238 366 G C -0.660 174.272 174.900 0.053 0.000 1.039 366 G CA 0.042 45.050 45.100 -0.154 0.000 0.759 366 G HN 0.406 nan 8.290 nan 0.000 0.501 367 V N 1.316 121.185 119.914 -0.074 0.000 2.656 367 V HA 0.678 4.796 4.120 -0.003 0.000 0.307 367 V C 0.188 176.352 176.094 0.116 0.000 1.051 367 V CA -1.128 61.173 62.300 0.001 0.000 0.893 367 V CB 2.056 33.744 31.823 -0.225 0.000 0.999 367 V HN 0.243 nan 8.190 nan 0.000 0.426 368 I N 2.506 123.074 120.570 -0.002 0.000 2.562 368 I HA 0.444 4.613 4.170 -0.003 0.000 0.301 368 I C -0.533 175.585 176.117 0.001 0.000 1.003 368 I CA -0.442 60.790 61.300 -0.113 0.000 1.127 368 I CB 2.159 39.923 38.000 -0.393 0.000 1.304 368 I HN 0.577 nan 8.210 nan 0.000 0.446 369 D N 3.705 124.134 120.400 0.049 0.000 2.359 369 D HA 0.198 4.836 4.640 -0.003 0.000 0.230 369 D C 0.888 177.277 176.300 0.149 0.000 1.118 369 D CA 0.102 54.143 54.000 0.069 0.000 0.844 369 D CB 1.445 42.278 40.800 0.056 0.000 1.059 369 D HN 0.545 nan 8.370 nan 0.000 0.493 370 S N 1.564 117.334 115.700 0.117 0.000 2.527 370 S HA -0.048 4.420 4.470 -0.003 0.000 0.227 370 S C 0.636 175.288 174.600 0.088 0.000 1.059 370 S CA -0.504 57.771 58.200 0.125 0.000 0.919 370 S CB 0.008 63.228 63.200 0.033 0.000 0.805 370 S HN 0.369 nan 8.310 nan 0.000 0.500 371 N N 2.803 121.536 118.700 0.055 0.000 2.434 371 N HA 0.212 4.951 4.740 -0.003 0.000 0.268 371 N C -0.435 175.061 175.510 -0.024 0.000 1.256 371 N CA 0.450 53.496 53.050 -0.006 0.000 0.914 371 N CB 0.040 38.512 38.487 -0.025 0.000 1.088 371 N HN 0.458 nan 8.380 nan 0.000 0.478 372 M N 1.037 120.541 119.600 -0.159 0.000 2.811 372 M HA 0.498 4.976 4.480 -0.003 0.000 0.303 372 M C 0.190 176.333 176.300 -0.261 0.000 1.227 372 M CA -1.012 54.095 55.300 -0.322 0.000 0.874 372 M CB 1.383 33.703 32.600 -0.467 0.000 1.681 372 M HN 0.188 nan 8.290 nan 0.000 0.500 373 I N 1.804 122.187 120.570 -0.311 0.000 2.325 373 I HA 0.250 4.419 4.170 -0.003 0.000 0.291 373 I C -0.549 175.420 176.117 -0.246 0.000 1.019 373 I CA -0.210 60.910 61.300 -0.300 0.000 1.302 373 I CB 1.049 38.815 38.000 -0.390 0.000 1.401 373 I HN 0.618 nan 8.210 nan 0.000 0.485 374 Q N 7.702 127.383 119.800 -0.198 0.000 2.322 374 Q HA 0.536 4.874 4.340 -0.003 0.000 0.265 374 Q C -2.175 173.743 176.000 -0.137 0.000 0.985 374 Q CA -1.212 54.494 55.803 -0.161 0.000 0.849 374 Q CB 1.594 30.252 28.738 -0.133 0.000 1.274 374 Q HN 0.446 nan 8.270 nan 0.000 0.449 375 P HA 0.194 nan 4.420 nan 0.000 0.285 375 P C -1.155 176.038 177.300 -0.178 0.000 1.269 375 P CA -0.812 62.204 63.100 -0.141 0.000 0.844 375 P CB 0.953 32.587 31.700 -0.110 0.000 1.094 376 Q N 2.602 122.285 119.800 -0.195 0.000 2.520 376 Q HA 0.010 4.349 4.340 -0.003 0.000 0.320 376 Q C -1.625 174.220 176.000 -0.257 0.000 1.104 376 Q CA -0.906 54.754 55.803 -0.239 0.000 1.062 376 Q CB -0.029 28.580 28.738 -0.215 0.000 1.005 376 Q HN 0.250 nan 8.270 nan 0.000 0.390 377 P HA -0.041 nan 4.420 nan 0.000 0.272 377 P C -0.370 176.671 177.300 -0.430 0.000 1.240 377 P CA 0.004 62.851 63.100 -0.422 0.000 0.791 377 P CB 0.760 32.048 31.700 -0.686 0.000 0.978 378 E N 0.996 121.039 120.200 -0.262 0.000 2.097 378 E HA -0.253 4.096 4.350 -0.003 0.000 0.196 378 E C 1.884 178.429 176.600 -0.091 0.000 1.000 378 E CA 1.961 58.287 56.400 -0.124 0.000 0.804 378 E CB -1.516 28.175 29.700 -0.015 0.000 0.740 378 E HN 0.663 nan 8.360 nan 0.000 0.454 379 Y N 0.031 120.333 120.300 0.003 0.000 2.421 379 Y HA 0.162 4.710 4.550 -0.003 0.000 0.292 379 Y C 0.947 176.838 175.900 -0.015 0.000 1.136 379 Y CA 0.369 58.460 58.100 -0.016 0.000 1.255 379 Y CB -0.439 38.022 38.460 0.001 0.000 0.991 379 Y HN -0.120 nan 8.280 nan 0.000 0.552 380 S N 0.614 116.182 115.700 -0.220 0.000 2.448 380 S HA 0.576 5.044 4.470 -0.003 0.000 0.279 380 S C 1.049 175.614 174.600 -0.058 0.000 1.195 380 S CA -0.050 58.090 58.200 -0.101 0.000 1.051 380 S CB 0.824 63.869 63.200 -0.258 0.000 0.948 380 S HN 0.583 nan 8.310 nan 0.000 0.493 381 A N 4.698 127.527 122.820 0.015 0.000 2.044 381 A HA 0.457 4.776 4.320 -0.003 0.000 0.213 381 A C 0.195 177.863 177.584 0.141 0.000 1.169 381 A CA 0.162 52.232 52.037 0.055 0.000 0.724 381 A CB 0.052 19.089 19.000 0.061 0.000 0.840 381 A HN 0.896 nan 8.150 nan 0.000 0.463 382 F N -0.474 119.431 119.950 -0.075 0.000 2.669 382 F HA 0.539 5.065 4.527 -0.003 0.000 0.315 382 F C -1.613 174.107 175.800 -0.134 0.000 1.109 382 F CA -0.990 56.975 58.000 -0.059 0.000 1.028 382 F CB 0.912 39.916 39.000 0.008 0.000 1.287 382 F HN 0.169 nan 8.300 nan 0.000 0.452 383 R N 3.747 123.914 120.500 -0.555 0.000 2.626 383 R HA 0.731 5.069 4.340 -0.003 0.000 0.274 383 R C -1.830 174.275 176.300 -0.326 0.000 1.031 383 R CA -1.077 54.856 56.100 -0.279 0.000 0.898 383 R CB 2.454 32.637 30.300 -0.195 0.000 1.222 383 R HN 0.661 nan 8.270 nan 0.000 0.455 384 E N 1.483 121.704 120.200 0.035 0.000 2.321 384 E HA 0.476 4.824 4.350 -0.003 0.000 0.281 384 E C -1.351 175.451 176.600 0.336 0.000 0.910 384 E CA -0.867 55.630 56.400 0.163 0.000 0.770 384 E CB 2.105 32.009 29.700 0.339 0.000 1.225 384 E HN 0.780 nan 8.360 nan 0.000 0.417 385 A N 2.972 125.957 122.820 0.274 0.000 3.091 385 A HA 0.460 4.778 4.320 -0.003 0.000 0.264 385 A C -0.627 177.032 177.584 0.126 0.000 1.673 385 A CA -0.088 52.081 52.037 0.219 0.000 1.362 385 A CB -0.091 19.012 19.000 0.172 0.000 1.137 385 A HN 0.307 nan 8.150 nan 0.000 0.617 386 S N -0.130 115.730 115.700 0.267 0.000 2.599 386 S HA 0.737 5.205 4.470 -0.003 0.000 0.287 386 S C -0.744 173.981 174.600 0.208 0.000 1.105 386 S CA -0.455 57.844 58.200 0.165 0.000 0.899 386 S CB 0.795 64.162 63.200 0.278 0.000 1.100 386 S HN 0.385 nan 8.310 nan 0.000 0.482 387 F N 1.665 121.713 119.950 0.164 0.000 2.418 387 F HA 0.686 5.211 4.527 -0.003 0.000 0.341 387 F C 1.232 177.071 175.800 0.065 0.000 1.120 387 F CA 0.255 58.327 58.000 0.120 0.000 1.232 387 F CB 0.918 39.942 39.000 0.040 0.000 1.175 387 F HN 0.762 nan 8.300 nan 0.000 0.569 388 G N 1.062 110.059 108.800 0.328 0.000 2.320 388 G HA2 0.479 4.437 3.960 -0.003 0.000 0.296 388 G HA3 0.479 4.437 3.960 -0.003 0.000 0.296 388 G C -2.099 172.954 174.900 0.255 0.000 1.306 388 G CA -0.823 44.344 45.100 0.111 0.000 0.836 388 G HN 0.944 nan 8.290 nan 0.000 0.517 389 H N -2.227 116.876 119.070 0.055 0.000 2.941 389 H HA 0.879 5.433 4.556 -0.003 0.000 0.344 389 H C 0.138 175.524 175.328 0.098 0.000 1.235 389 H CA -0.584 55.516 56.048 0.087 0.000 1.149 389 H CB 1.792 31.570 29.762 0.027 0.000 1.885 389 H HN 1.155 nan 8.280 nan 0.000 0.558 390 G N 0.104 108.924 108.800 0.033 0.000 2.730 390 G HA2 0.589 4.548 3.960 -0.003 0.000 0.289 390 G HA3 0.589 4.548 3.960 -0.003 0.000 0.289 390 G C -1.408 173.462 174.900 -0.049 0.000 1.341 390 G CA -1.188 43.848 45.100 -0.107 0.000 0.932 390 G HN 0.506 nan 8.290 nan 0.000 0.481 391 M N 0.477 119.952 119.600 -0.208 0.000 2.378 391 M HA 0.370 4.848 4.480 -0.003 0.000 0.289 391 M C -2.074 174.235 176.300 0.015 0.000 1.136 391 M CA -0.483 54.794 55.300 -0.039 0.000 0.917 391 M CB 2.465 35.018 32.600 -0.079 0.000 1.669 391 M HN 0.517 nan 8.290 nan 0.000 0.461 392 F N 2.998 122.951 119.950 0.004 0.000 2.430 392 F HA 0.389 4.914 4.527 -0.003 0.000 0.362 392 F C -0.547 175.245 175.800 -0.014 0.000 1.103 392 F CA -0.568 57.455 58.000 0.037 0.000 1.045 392 F CB 0.564 39.603 39.000 0.065 0.000 1.276 392 F HN 0.462 nan 8.300 nan 0.000 0.444 393 D N 7.112 127.293 120.400 -0.365 0.000 2.428 393 D HA 0.273 4.911 4.640 -0.003 0.000 0.221 393 D C -0.090 175.974 176.300 -0.394 0.000 1.123 393 D CA -0.085 53.747 54.000 -0.280 0.000 0.869 393 D CB 0.600 41.278 40.800 -0.204 0.000 1.032 393 D HN 0.467 nan 8.370 nan 0.000 0.506 394 I N 4.119 124.533 120.570 -0.260 0.000 2.529 394 I HA 0.063 4.231 4.170 -0.003 0.000 0.284 394 I C 1.646 177.739 176.117 -0.040 0.000 1.082 394 I CA -0.226 60.909 61.300 -0.274 0.000 1.406 394 I CB 1.111 39.016 38.000 -0.158 0.000 1.405 394 I HN 0.227 nan 8.210 nan 0.000 0.548 395 K N 4.196 124.646 120.400 0.083 0.000 2.309 395 K HA 0.294 4.612 4.320 -0.003 0.000 0.210 395 K C 0.223 176.952 176.600 0.214 0.000 1.114 395 K CA 0.594 56.992 56.287 0.185 0.000 0.912 395 K CB 0.256 32.945 32.500 0.315 0.000 1.198 395 K HN 0.592 nan 8.250 nan 0.000 0.471 396 N N 0.148 119.043 118.700 0.326 0.000 3.343 396 N HA 0.154 4.893 4.740 -0.003 0.000 0.330 396 N C 0.711 176.466 175.510 0.408 0.000 1.560 396 N CA -0.382 52.827 53.050 0.264 0.000 0.752 396 N CB 0.796 39.404 38.487 0.201 0.000 1.863 396 N HN -0.043 nan 8.380 nan 0.000 0.636 397 R N -0.645 119.956 120.500 0.169 0.000 2.307 397 R HA 0.047 4.385 4.340 -0.003 0.000 0.199 397 R C 0.987 177.325 176.300 0.065 0.000 1.000 397 R CA 1.473 57.556 56.100 -0.028 0.000 1.023 397 R CB -0.429 29.523 30.300 -0.579 0.000 0.908 397 R HN 0.612 nan 8.270 nan 0.000 0.473 398 T N -3.415 111.307 114.554 0.281 0.000 2.978 398 T HA 0.177 4.525 4.350 -0.003 0.000 0.248 398 T C 0.552 175.551 174.700 0.497 0.000 1.018 398 T CA -0.194 62.085 62.100 0.299 0.000 1.026 398 T CB -0.034 68.873 68.868 0.064 0.000 1.032 398 T HN 0.201 nan 8.240 nan 0.000 0.485 399 H N 0.905 120.352 119.070 0.628 0.000 2.524 399 H HA 0.768 5.322 4.556 -0.003 0.000 0.353 399 H C -1.011 174.666 175.328 0.580 0.000 1.136 399 H CA -0.775 55.719 56.048 0.743 0.000 1.193 399 H CB 2.143 32.245 29.762 0.567 0.000 1.558 399 H HN 0.466 nan 8.280 nan 0.000 0.515 400 A N 2.436 125.533 122.820 0.462 0.000 2.517 400 A HA 0.242 4.560 4.320 -0.003 0.000 0.297 400 A C -1.684 175.660 177.584 -0.400 0.000 1.050 400 A CA -0.644 51.200 52.037 -0.323 0.000 0.694 400 A CB 1.620 19.822 19.000 -1.330 0.000 1.277 400 A HN 0.872 nan 8.150 nan 0.000 0.400 401 H N 2.479 121.034 119.070 -0.858 0.000 2.511 401 H HA 0.602 5.157 4.556 -0.003 0.000 0.328 401 H C -1.790 173.194 175.328 -0.573 0.000 1.044 401 H CA -0.452 54.982 56.048 -1.022 0.000 1.212 401 H CB 0.965 29.825 29.762 -1.505 0.000 1.428 401 H HN 0.612 nan 8.280 nan 0.000 0.483 402 F N 3.928 123.425 119.950 -0.756 0.000 2.425 402 F HA 0.429 4.954 4.527 -0.003 0.000 0.331 402 F C -0.929 174.527 175.800 -0.573 0.000 1.085 402 F CA -0.225 57.495 58.000 -0.466 0.000 1.028 402 F CB 1.385 40.401 39.000 0.027 0.000 1.177 402 F HN 0.434 nan 8.300 nan 0.000 0.487 403 S N 3.820 118.673 115.700 -1.411 0.000 2.564 403 S HA 0.476 4.945 4.470 -0.003 0.000 0.274 403 S C -2.116 171.890 174.600 -0.990 0.000 1.124 403 S CA -0.683 56.944 58.200 -0.955 0.000 0.869 403 S CB 1.721 64.551 63.200 -0.616 0.000 1.105 403 S HN 0.778 nan 8.310 nan 0.000 0.472 404 W N 3.356 124.208 121.300 -0.748 0.000 2.647 404 W HA 0.503 5.161 4.660 -0.003 0.000 0.328 404 W C -1.331 174.906 176.519 -0.470 0.000 1.018 404 W CA -0.656 56.292 57.345 -0.662 0.000 1.245 404 W CB 0.934 29.947 29.460 -0.746 0.000 1.356 404 W HN 0.777 nan 8.180 nan 0.000 0.443 405 N N 5.980 124.210 118.700 -0.783 0.000 2.425 405 N HA 0.375 5.114 4.740 -0.003 0.000 0.268 405 N C -0.322 174.707 175.510 -0.802 0.000 0.991 405 N CA -0.327 52.327 53.050 -0.661 0.000 0.931 405 N CB 1.019 39.253 38.487 -0.421 0.000 1.130 405 N HN 0.540 nan 8.380 nan 0.000 0.493 406 R N 2.299 122.333 120.500 -0.776 0.000 2.582 406 R HA 0.095 4.434 4.340 -0.003 0.000 0.271 406 R C 0.858 177.046 176.300 -0.188 0.000 1.078 406 R CA -0.535 55.187 56.100 -0.631 0.000 1.127 406 R CB 0.490 30.471 30.300 -0.533 0.000 1.038 406 R HN 0.594 nan 8.270 nan 0.000 0.500 407 N N 1.326 119.937 118.700 -0.149 0.000 2.331 407 N HA -0.117 4.622 4.740 -0.003 0.000 0.180 407 N C 1.225 176.735 175.510 -0.001 0.000 1.019 407 N CA 1.177 54.106 53.050 -0.201 0.000 0.881 407 N CB 0.179 38.583 38.487 -0.138 0.000 0.972 407 N HN 0.471 nan 8.380 nan 0.000 0.435 408 Q N 0.182 119.993 119.800 0.018 0.000 2.172 408 Q HA 0.026 4.364 4.340 -0.003 0.000 0.200 408 Q C 0.034 176.072 176.000 0.063 0.000 0.964 408 Q CA 0.678 56.509 55.803 0.047 0.000 0.855 408 Q CB 0.107 28.861 28.738 0.027 0.000 0.918 408 Q HN 0.335 nan 8.270 nan 0.000 0.444 409 D N 0.010 120.438 120.400 0.046 0.000 2.414 409 D HA 0.271 4.910 4.640 -0.003 0.000 0.251 409 D C 0.394 176.716 176.300 0.037 0.000 1.252 409 D CA 0.111 54.121 54.000 0.017 0.000 0.999 409 D CB 0.117 40.889 40.800 -0.046 0.000 1.093 409 D HN 0.170 nan 8.370 nan 0.000 0.515 410 G N -1.016 107.758 108.800 -0.043 0.000 2.504 410 G HA2 0.299 4.258 3.960 -0.003 0.000 0.288 410 G HA3 0.299 4.258 3.960 -0.003 0.000 0.288 410 G C 1.193 175.957 174.900 -0.226 0.000 1.182 410 G CA -0.616 44.413 45.100 -0.117 0.000 0.894 410 G HN 0.244 nan 8.290 nan 0.000 0.521 411 V N 1.112 120.808 119.914 -0.363 0.000 2.428 411 V HA -0.266 3.852 4.120 -0.003 0.000 0.255 411 V C 2.776 178.759 176.094 -0.184 0.000 1.080 411 V CA 2.647 64.722 62.300 -0.375 0.000 1.083 411 V CB -0.597 31.049 31.823 -0.296 0.000 0.665 411 V HN 0.844 nan 8.190 nan 0.000 0.461 412 A N -1.256 121.482 122.820 -0.137 0.000 2.387 412 A HA 0.355 4.674 4.320 -0.003 0.000 0.234 412 A C 0.681 178.215 177.584 -0.083 0.000 1.253 412 A CA -0.018 51.963 52.037 -0.095 0.000 0.894 412 A CB 0.217 19.173 19.000 -0.073 0.000 0.963 412 A HN 0.281 nan 8.150 nan 0.000 0.508 413 V N 2.153 122.010 119.914 -0.095 0.000 2.339 413 V HA 0.105 4.223 4.120 -0.003 0.000 0.261 413 V C -0.185 175.841 176.094 -0.114 0.000 1.058 413 V CA -0.389 61.863 62.300 -0.080 0.000 0.897 413 V CB 0.333 32.117 31.823 -0.066 0.000 1.052 413 V HN 0.484 nan 8.190 nan 0.000 0.480 414 E N 3.664 123.808 120.200 -0.094 0.000 2.029 414 E HA 0.263 4.611 4.350 -0.003 0.000 0.276 414 E C 1.051 177.606 176.600 -0.074 0.000 1.163 414 E CA 0.016 56.344 56.400 -0.121 0.000 0.909 414 E CB 1.075 30.726 29.700 -0.081 0.000 1.046 414 E HN 0.800 nan 8.360 nan 0.000 0.406 415 A N 3.717 126.469 122.820 -0.114 0.000 2.209 415 A HA -0.076 4.242 4.320 -0.003 0.000 0.212 415 A C 0.482 178.157 177.584 0.152 0.000 1.158 415 A CA 0.757 52.807 52.037 0.022 0.000 0.742 415 A CB 0.084 19.044 19.000 -0.067 0.000 0.790 415 A HN 0.573 nan 8.150 nan 0.000 0.472 416 D N -2.171 118.264 120.400 0.058 0.000 2.717 416 D HA 0.501 5.139 4.640 -0.003 0.000 0.223 416 D C -1.109 175.164 176.300 -0.044 0.000 1.240 416 D CA 0.380 54.333 54.000 -0.078 0.000 0.801 416 D CB 1.482 42.081 40.800 -0.334 0.000 1.556 416 D HN 0.090 nan 8.370 nan 0.000 0.462 417 S N 1.576 117.277 115.700 0.001 0.000 2.537 417 S HA 0.800 5.268 4.470 -0.003 0.000 0.271 417 S C -2.043 172.638 174.600 0.135 0.000 1.148 417 S CA -0.458 57.764 58.200 0.036 0.000 0.868 417 S CB 1.220 64.503 63.200 0.139 0.000 1.115 417 S HN 0.472 nan 8.310 nan 0.000 0.461 418 V N 2.293 122.298 119.914 0.151 0.000 3.098 418 V HA 0.546 4.664 4.120 -0.003 0.000 0.294 418 V C -1.612 174.580 176.094 0.164 0.000 1.351 418 V CA -0.739 61.674 62.300 0.189 0.000 0.999 418 V CB 1.969 33.906 31.823 0.190 0.000 1.104 418 V HN 0.968 nan 8.190 nan 0.000 0.438 419 W N 2.080 123.465 121.300 0.141 0.000 2.496 419 W HA 0.774 5.432 4.660 -0.003 0.000 0.327 419 W C -0.692 175.707 176.519 -0.200 0.000 1.086 419 W CA -0.251 57.140 57.345 0.076 0.000 1.222 419 W CB 1.475 30.914 29.460 -0.035 0.000 1.304 419 W HN 0.355 nan 8.180 nan 0.000 0.547 420 F N 3.077 123.022 119.950 -0.009 0.000 2.469 420 F HA 0.469 4.994 4.527 -0.003 0.000 0.332 420 F C -0.542 175.342 175.800 0.140 0.000 1.103 420 F CA -1.005 57.017 58.000 0.036 0.000 0.979 420 F CB 0.727 39.873 39.000 0.244 0.000 1.137 420 F HN -0.060 nan 8.300 nan 0.000 0.463 421 F N 2.394 122.638 119.950 0.490 0.000 2.444 421 F HA 0.242 4.767 4.527 -0.003 0.000 0.342 421 F C 0.544 176.566 175.800 0.369 0.000 1.121 421 F CA -1.681 56.564 58.000 0.409 0.000 0.997 421 F CB 0.754 39.987 39.000 0.390 0.000 1.130 421 F HN 0.374 nan 8.300 nan 0.000 0.454 422 N N 3.654 122.607 118.700 0.422 0.000 2.374 422 N HA -0.090 4.648 4.740 -0.003 0.000 0.269 422 N C 1.175 176.762 175.510 0.127 0.000 1.310 422 N CA 0.026 53.060 53.050 -0.027 0.000 0.877 422 N CB 0.575 38.897 38.487 -0.274 0.000 1.096 422 N HN 0.490 nan 8.380 nan 0.000 0.484 423 R N 2.056 122.618 120.500 0.103 0.000 2.316 423 R HA -0.188 4.150 4.340 -0.003 0.000 0.232 423 R C 1.022 177.347 176.300 0.042 0.000 1.137 423 R CA 1.114 57.264 56.100 0.083 0.000 1.012 423 R CB -0.671 29.676 30.300 0.079 0.000 0.859 423 R HN 0.735 nan 8.270 nan 0.000 0.474 424 H N -2.561 116.460 119.070 -0.082 0.000 2.594 424 H HA 0.053 4.607 4.556 -0.003 0.000 0.274 424 H C 0.718 175.844 175.328 -0.336 0.000 0.982 424 H CA 0.419 56.328 56.048 -0.232 0.000 1.228 424 H CB 0.176 29.758 29.762 -0.300 0.000 1.447 424 H HN 0.044 nan 8.280 nan 0.000 0.485 425 W N -0.489 120.796 121.300 -0.025 0.000 3.132 425 W HA 0.296 4.954 4.660 -0.002 0.000 0.364 425 W C -0.830 175.765 176.519 0.127 0.000 1.129 425 W CA -0.229 57.108 57.345 -0.013 0.000 1.815 425 W CB 0.540 30.033 29.460 0.055 0.000 1.099 425 W HN 0.129 nan 8.180 nan 0.000 0.605 426 Y N 0.315 120.666 120.300 0.085 0.000 2.890 426 Y HA 0.201 4.749 4.550 -0.002 0.000 0.247 426 Y C -2.693 173.232 175.900 0.043 0.000 0.958 426 Y CA -1.871 56.258 58.100 0.048 0.000 1.251 426 Y CB 0.149 38.659 38.460 0.084 0.000 1.140 426 Y HN -0.198 nan 8.280 nan 0.000 0.528 427 P HA 0.009 nan 4.420 nan 0.000 0.285 427 P C 0.208 177.418 177.300 -0.150 0.000 1.521 427 P CA 0.763 63.818 63.100 -0.076 0.000 0.792 427 P CB -0.481 31.160 31.700 -0.098 0.000 1.613 428 V N -3.838 115.886 119.914 -0.317 0.000 3.036 428 V HA 0.330 4.448 4.120 -0.003 0.000 0.308 428 V C 0.505 176.611 176.094 0.019 0.000 1.070 428 V CA -0.919 61.213 62.300 -0.281 0.000 1.056 428 V CB 0.908 32.389 31.823 -0.568 0.000 1.084 428 V HN -0.056 nan 8.190 nan 0.000 0.471 429 D N 1.817 122.237 120.400 0.033 0.000 2.451 429 D HA -0.019 4.619 4.640 -0.003 0.000 0.254 429 D C 0.077 176.516 176.300 0.232 0.000 1.204 429 D CA 0.377 54.437 54.000 0.101 0.000 0.896 429 D CB 1.123 41.953 40.800 0.049 0.000 1.136 429 D HN 0.725 nan 8.370 nan 0.000 0.499 430 D N 1.300 121.798 120.400 0.163 0.000 2.527 430 D HA -0.067 4.571 4.640 -0.003 0.000 0.249 430 D C 0.283 176.563 176.300 -0.033 0.000 1.029 430 D CA 0.354 54.361 54.000 0.012 0.000 0.951 430 D CB -0.311 40.377 40.800 -0.186 0.000 1.093 430 D HN 0.309 nan 8.370 nan 0.000 0.464 431 S N 1.238 116.906 115.700 -0.055 0.000 3.712 431 S HA 0.069 4.537 4.470 -0.003 0.000 0.442 431 S C 0.535 175.134 174.600 -0.003 0.000 1.086 431 S CA 0.421 58.593 58.200 -0.047 0.000 1.356 431 S CB -0.731 62.450 63.200 -0.031 0.000 0.876 431 S HN 0.394 nan 8.310 nan 0.000 0.547 432 T N 0.000 114.554 114.554 0.000 0.000 3.816 432 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 432 T CA 0.000 62.121 62.100 0.035 0.000 1.349 432 T CB 0.000 68.903 68.868 0.058 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658