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 3bsc_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AAcRAAKLQD cTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.576 174.600 -0.041 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 2 M N 2.935 122.500 119.600 -0.058 0.000 2.217 2 M HA 0.313 4.793 4.480 0.000 0.000 0.354 2 M C 1.823 178.015 176.300 -0.180 0.000 1.225 2 M CA -0.130 55.122 55.300 -0.081 0.000 1.137 2 M CB 0.804 33.369 32.600 -0.059 0.000 1.576 2 M HN 1.045 nan 8.290 nan 0.000 0.461 3 S N 2.886 118.421 115.700 -0.275 0.000 2.399 3 S HA -0.082 4.388 4.470 0.000 0.000 0.231 3 S C 0.050 174.230 174.600 -0.699 0.000 1.022 3 S CA 0.942 58.850 58.200 -0.488 0.000 0.983 3 S CB -0.131 62.704 63.200 -0.608 0.000 0.803 3 S HN 0.637 nan 8.310 nan 0.000 0.480 4 Y N 0.203 120.298 120.300 -0.341 0.000 2.513 4 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 4 Y C -0.392 175.139 175.900 -0.614 0.000 1.055 4 Y CA -0.981 56.762 58.100 -0.595 0.000 1.020 4 Y CB 2.015 39.911 38.460 -0.939 0.000 1.301 4 Y HN -0.118 nan 8.280 nan 0.000 0.453 5 T N 1.824 116.116 114.554 -0.437 0.000 2.829 5 T HA 0.444 4.794 4.350 0.000 0.000 0.280 5 T C -1.123 173.345 174.700 -0.386 0.000 0.999 5 T CA -0.766 61.145 62.100 -0.315 0.000 0.983 5 T CB 0.651 69.456 68.868 -0.104 0.000 0.968 5 T HN 0.459 nan 8.240 nan 0.000 0.446 6 W N 1.018 122.371 121.300 0.089 0.000 2.689 6 W HA 0.410 5.070 4.660 0.000 0.000 0.340 6 W C 1.423 177.969 176.519 0.046 0.000 1.060 6 W CA -1.032 56.348 57.345 0.059 0.000 1.218 6 W CB 1.223 30.700 29.460 0.029 0.000 1.410 6 W HN 0.770 nan 8.180 nan 0.000 0.528 7 T N -2.157 112.575 114.554 0.298 0.000 3.065 7 T HA 0.296 4.646 4.350 0.000 0.000 0.252 7 T C 1.428 176.209 174.700 0.134 0.000 1.099 7 T CA 0.722 62.924 62.100 0.170 0.000 1.063 7 T CB 0.047 68.993 68.868 0.131 0.000 0.948 7 T HN 1.155 nan 8.240 nan 0.000 0.506 8 G N 1.212 110.098 108.800 0.143 0.000 2.213 8 G HA2 -0.009 3.951 3.960 0.000 0.000 0.226 8 G HA3 -0.009 3.951 3.960 0.000 0.000 0.226 8 G C 0.308 175.225 174.900 0.029 0.000 0.992 8 G CA -0.209 44.930 45.100 0.066 0.000 0.632 8 G HN 1.141 nan 8.290 nan 0.000 0.511 9 A N 1.190 124.039 122.820 0.048 0.000 2.409 9 A HA 0.686 5.006 4.320 0.000 0.000 0.267 9 A C 0.847 178.424 177.584 -0.013 0.000 1.127 9 A CA -0.115 51.935 52.037 0.023 0.000 0.795 9 A CB 0.131 19.157 19.000 0.042 0.000 1.061 9 A HN 0.909 nan 8.150 nan 0.000 0.502 10 L N 2.466 123.668 121.223 -0.035 0.000 2.467 10 L HA 0.151 4.491 4.340 0.000 0.000 0.270 10 L C 0.201 177.037 176.870 -0.058 0.000 1.205 10 L CA 0.026 54.826 54.840 -0.068 0.000 0.828 10 L CB 0.199 42.227 42.059 -0.052 0.000 1.101 10 L HN 0.530 nan 8.230 nan 0.000 0.479 11 I N 1.628 122.144 120.570 -0.089 0.000 2.379 11 I HA 0.106 4.276 4.170 0.000 0.000 0.290 11 I C 0.616 176.714 176.117 -0.031 0.000 1.063 11 I CA -0.107 61.158 61.300 -0.058 0.000 1.351 11 I CB 0.739 38.688 38.000 -0.085 0.000 1.410 11 I HN 0.692 nan 8.210 nan 0.000 0.505 12 T N 4.712 119.260 114.554 -0.010 0.000 2.943 12 T HA 0.647 4.997 4.350 0.000 0.000 0.284 12 T C -2.561 172.148 174.700 0.014 0.000 1.015 12 T CA -1.910 60.190 62.100 -0.000 0.000 1.042 12 T CB 1.811 70.679 68.868 0.001 0.000 1.055 12 T HN 0.273 nan 8.240 nan 0.000 0.500 13 P HA 0.497 nan 4.420 nan 0.000 0.287 13 P C 0.055 177.373 177.300 0.029 0.000 1.279 13 P CA -0.797 62.320 63.100 0.028 0.000 0.867 13 P CB 1.220 32.937 31.700 0.028 0.000 1.127 14 C N 0.876 120.197 119.300 0.035 0.000 8.272 14 C HA 0.404 4.864 4.460 0.000 0.000 0.257 14 C C 1.744 176.750 174.990 0.027 0.000 1.406 14 C CA 0.963 60.000 59.018 0.031 0.000 1.965 14 C CB -1.189 26.573 27.740 0.036 0.000 1.773 14 C HN 0.678 nan 8.230 nan 0.000 0.287 15 A N 0.525 123.362 122.820 0.029 0.000 2.366 15 A HA 0.515 4.835 4.320 0.000 0.000 0.250 15 A C 0.335 177.941 177.584 0.037 0.000 1.099 15 A CA 0.449 52.504 52.037 0.031 0.000 0.794 15 A CB -0.478 18.541 19.000 0.033 0.000 1.056 15 A HN 0.991 nan 8.150 nan 0.000 0.499 16 A N 0.062 122.905 122.820 0.039 0.000 2.425 16 A HA 0.477 4.797 4.320 0.000 0.000 0.242 16 A C 0.128 177.749 177.584 0.062 0.000 1.077 16 A CA 0.008 52.072 52.037 0.045 0.000 0.781 16 A CB -0.103 18.922 19.000 0.042 0.000 1.020 16 A HN 0.778 nan 8.150 nan 0.000 0.494 17 E N 0.557 120.798 120.200 0.070 0.000 2.183 17 E HA 0.405 4.755 4.350 0.000 0.000 0.271 17 E C -1.108 175.566 176.600 0.124 0.000 0.919 17 E CA -0.431 56.026 56.400 0.094 0.000 0.781 17 E CB 1.609 31.355 29.700 0.078 0.000 1.140 17 E HN 0.718 nan 8.360 nan 0.000 0.402 18 E N 1.054 121.368 120.200 0.190 0.000 2.151 18 E HA 0.177 4.527 4.350 0.000 0.000 0.275 18 E C -0.037 176.773 176.600 0.350 0.000 0.936 18 E CA -0.387 56.152 56.400 0.233 0.000 0.777 18 E CB 1.414 31.250 29.700 0.225 0.000 1.108 18 E HN 0.509 nan 8.360 nan 0.000 0.401 19 S N 2.423 118.293 115.700 0.284 0.000 2.517 19 S HA 0.080 4.550 4.470 0.000 0.000 0.214 19 S C 0.660 175.513 174.600 0.421 0.000 0.991 19 S CA -0.111 58.286 58.200 0.329 0.000 0.906 19 S CB 0.212 63.547 63.200 0.224 0.000 0.789 19 S HN 0.209 nan 8.310 nan 0.000 0.513 20 K N 1.767 122.355 120.400 0.313 0.000 2.159 20 K HA 0.340 4.660 4.320 0.000 0.000 0.266 20 K C -0.770 175.851 176.600 0.034 0.000 0.975 20 K CA -0.865 55.548 56.287 0.210 0.000 0.865 20 K CB 1.697 34.259 32.500 0.103 0.000 1.087 20 K HN 0.236 nan 8.250 nan 0.000 0.446 21 L N 5.973 127.209 121.223 0.022 0.000 2.700 21 L HA -0.006 4.334 4.340 0.000 0.000 0.272 21 L C -2.246 174.358 176.870 -0.442 0.000 1.176 21 L CA -0.537 54.108 54.840 -0.325 0.000 0.961 21 L CB -0.388 41.648 42.059 -0.038 0.000 1.249 21 L HN 0.370 nan 8.230 nan 0.000 0.487 22 P HA 0.207 nan 4.420 nan 0.000 0.271 22 P C -0.880 176.181 177.300 -0.398 0.000 1.216 22 P CA -0.062 62.750 63.100 -0.480 0.000 0.776 22 P CB 0.590 31.957 31.700 -0.555 0.000 0.881 23 I N 2.699 123.091 120.570 -0.298 0.000 2.569 23 I HA 0.406 4.576 4.170 0.000 0.000 0.296 23 I C 0.473 176.473 176.117 -0.196 0.000 1.028 23 I CA -0.661 60.464 61.300 -0.291 0.000 1.082 23 I CB 1.674 39.486 38.000 -0.313 0.000 1.264 23 I HN 0.500 nan 8.210 nan 0.000 0.429 24 N N 3.479 122.080 118.700 -0.164 0.000 3.513 24 N HA 0.458 5.198 4.740 0.000 0.000 0.351 24 N C 0.292 175.755 175.510 -0.078 0.000 1.624 24 N CA -0.292 52.692 53.050 -0.111 0.000 0.712 24 N CB 0.310 38.732 38.487 -0.107 0.000 2.106 24 N HN 0.371 nan 8.380 nan 0.000 0.649 25 A N -0.768 122.017 122.820 -0.059 0.000 2.167 25 A HA 0.241 4.561 4.320 0.000 0.000 0.214 25 A C 1.583 179.148 177.584 -0.032 0.000 1.151 25 A CA 0.629 52.642 52.037 -0.040 0.000 0.735 25 A CB -0.882 18.096 19.000 -0.036 0.000 0.802 25 A HN 0.501 nan 8.150 nan 0.000 0.467 26 L N -1.453 119.748 121.223 -0.037 0.000 2.590 26 L HA 0.062 4.402 4.340 0.000 0.000 0.227 26 L C 2.334 179.223 176.870 0.031 0.000 1.099 26 L CA 0.346 55.182 54.840 -0.007 0.000 0.872 26 L CB 0.005 42.040 42.059 -0.040 0.000 1.088 26 L HN 0.210 nan 8.230 nan 0.000 0.479 27 S N 0.550 116.241 115.700 -0.015 0.000 2.383 27 S HA -0.135 4.335 4.470 0.000 0.000 0.229 27 S C 1.658 176.295 174.600 0.062 0.000 1.030 27 S CA 1.337 59.525 58.200 -0.020 0.000 1.002 27 S CB -0.186 62.918 63.200 -0.160 0.000 0.829 27 S HN 0.451 nan 8.310 nan 0.000 0.467 28 N N 1.227 119.967 118.700 0.068 0.000 2.457 28 N HA 0.009 4.749 4.740 0.000 0.000 0.180 28 N C 1.790 177.303 175.510 0.005 0.000 1.050 28 N CA 0.997 54.093 53.050 0.076 0.000 0.906 28 N CB -0.291 38.229 38.487 0.055 0.000 0.968 28 N HN 0.535 nan 8.380 nan 0.000 0.445 29 S N -0.270 115.430 115.700 -0.001 0.000 2.428 29 S HA -0.024 4.447 4.470 0.000 0.000 0.230 29 S C 1.811 176.374 174.600 -0.061 0.000 1.014 29 S CA 0.369 58.536 58.200 -0.055 0.000 0.957 29 S CB -0.149 63.044 63.200 -0.012 0.000 0.784 29 S HN 0.164 nan 8.310 nan 0.000 0.499 30 L N 0.202 121.407 121.223 -0.030 0.000 2.221 30 L HA 0.580 4.920 4.340 0.000 0.000 0.202 30 L C 0.194 177.095 176.870 0.052 0.000 1.074 30 L CA 0.908 55.723 54.840 -0.042 0.000 0.795 30 L CB 0.149 42.008 42.059 -0.333 0.000 0.960 30 L HN 0.527 nan 8.230 nan 0.000 0.458 31 L N -1.645 119.603 121.223 0.040 0.000 2.611 31 L HA 0.356 4.696 4.340 0.000 0.000 0.260 31 L C 0.236 177.119 176.870 0.022 0.000 0.924 31 L CA -0.511 54.353 54.840 0.040 0.000 0.901 31 L CB 1.223 43.340 42.059 0.097 0.000 1.369 31 L HN -0.132 nan 8.230 nan 0.000 0.415 32 R N 1.176 121.569 120.500 -0.178 0.000 2.123 32 R HA 0.176 4.516 4.340 0.000 0.000 0.209 32 R C 0.004 176.028 176.300 -0.459 0.000 1.078 32 R CA 0.406 56.299 56.100 -0.345 0.000 1.028 32 R CB 0.064 30.157 30.300 -0.346 0.000 0.939 32 R HN 0.684 nan 8.270 nan 0.000 0.463 33 H N 0.928 119.896 119.070 -0.170 0.000 2.998 33 H HA 0.089 4.645 4.556 0.000 0.000 0.241 33 H C 0.657 175.975 175.328 -0.016 0.000 1.852 33 H CA -0.251 55.727 56.048 -0.117 0.000 1.419 33 H CB -0.152 29.594 29.762 -0.027 0.000 1.793 33 H HN 0.351 nan 8.280 nan 0.000 0.553 34 H N 1.007 120.161 119.070 0.140 0.000 2.387 34 H HA -0.178 4.378 4.556 0.000 0.000 0.299 34 H C 1.949 177.352 175.328 0.125 0.000 1.099 34 H CA 1.057 57.166 56.048 0.102 0.000 1.315 34 H CB 0.274 30.070 29.762 0.056 0.000 1.380 34 H HN 0.636 nan 8.280 nan 0.000 0.513 35 N N 1.014 119.841 118.700 0.212 0.000 2.520 35 N HA -0.131 4.609 4.740 0.000 0.000 0.185 35 N C 1.306 176.924 175.510 0.179 0.000 1.068 35 N CA 0.872 54.022 53.050 0.166 0.000 0.911 35 N CB -0.235 38.313 38.487 0.101 0.000 0.961 35 N HN 0.358 nan 8.380 nan 0.000 0.446 36 M N 0.184 119.900 119.600 0.194 0.000 2.562 36 M HA 0.124 4.605 4.480 0.000 0.000 0.257 36 M C -0.032 176.440 176.300 0.287 0.000 1.099 36 M CA 0.278 55.702 55.300 0.207 0.000 1.099 36 M CB 0.015 32.726 32.600 0.184 0.000 1.427 36 M HN -0.088 nan 8.290 nan 0.000 0.489 37 V N 1.000 121.094 119.914 0.299 0.000 2.513 37 V HA 0.421 4.541 4.120 0.000 0.000 0.299 37 V C -0.745 175.604 176.094 0.425 0.000 1.035 37 V CA -0.813 61.673 62.300 0.310 0.000 0.889 37 V CB 1.331 33.312 31.823 0.264 0.000 0.988 37 V HN 0.390 nan 8.190 nan 0.000 0.440 38 Y N 2.219 122.680 120.300 0.267 0.000 2.638 38 Y HA 0.914 5.464 4.550 0.000 0.000 0.335 38 Y C -0.549 175.447 175.900 0.161 0.000 1.155 38 Y CA -1.359 56.907 58.100 0.277 0.000 1.046 38 Y CB 1.467 40.044 38.460 0.195 0.000 1.303 38 Y HN 0.731 nan 8.280 nan 0.000 0.460 39 A N 1.413 124.351 122.820 0.197 0.000 2.350 39 A HA 0.688 5.008 4.320 0.000 0.000 0.324 39 A C -0.062 177.629 177.584 0.178 0.000 1.118 39 A CA -0.345 51.604 52.037 -0.146 0.000 0.783 39 A CB 0.661 19.347 19.000 -0.524 0.000 1.236 39 A HN 1.164 nan 8.150 nan 0.000 0.457 40 T N -0.120 114.519 114.554 0.142 0.000 2.898 40 T HA 0.583 4.933 4.350 0.000 0.000 0.301 40 T C 0.281 175.045 174.700 0.106 0.000 1.049 40 T CA 0.467 62.694 62.100 0.210 0.000 1.095 40 T CB 0.714 69.721 68.868 0.232 0.000 0.976 40 T HN 1.679 nan 8.240 nan 0.000 0.539 41 T N -1.813 112.802 114.554 0.101 0.000 2.843 41 T HA 0.456 4.806 4.350 0.000 0.000 0.302 41 T C 1.175 175.903 174.700 0.047 0.000 1.232 41 T CA -0.237 61.904 62.100 0.069 0.000 1.009 41 T CB 1.244 70.158 68.868 0.078 0.000 1.254 41 T HN 0.880 nan 8.240 nan 0.000 0.504 42 S N 0.298 116.018 115.700 0.032 0.000 2.500 42 S HA -0.132 4.338 4.470 0.000 0.000 0.239 42 S C 1.833 176.431 174.600 -0.003 0.000 0.989 42 S CA 0.752 58.958 58.200 0.010 0.000 0.951 42 S CB -0.635 62.570 63.200 0.007 0.000 0.759 42 S HN 0.763 nan 8.310 nan 0.000 0.523 43 R N 2.509 123.016 120.500 0.011 0.000 2.241 43 R HA 0.003 4.343 4.340 0.000 0.000 0.224 43 R C 1.845 178.139 176.300 -0.011 0.000 1.101 43 R CA 1.492 57.594 56.100 0.002 0.000 0.995 43 R CB -0.765 29.546 30.300 0.017 0.000 0.870 43 R HN 0.599 nan 8.270 nan 0.000 0.463 44 S N -2.241 113.455 115.700 -0.007 0.000 2.730 44 S HA 0.355 4.825 4.470 0.000 0.000 0.244 44 S C 1.477 176.053 174.600 -0.040 0.000 1.022 44 S CA -0.030 58.159 58.200 -0.018 0.000 1.014 44 S CB 0.623 63.824 63.200 0.002 0.000 0.963 44 S HN 0.262 nan 8.310 nan 0.000 0.540 45 A N 1.695 124.481 122.820 -0.057 0.000 2.024 45 A HA 0.191 4.511 4.320 0.000 0.000 0.220 45 A C 2.174 179.657 177.584 -0.168 0.000 1.164 45 A CA 1.604 53.581 52.037 -0.101 0.000 0.643 45 A CB -1.568 17.365 19.000 -0.111 0.000 0.806 45 A HN 0.715 nan 8.150 nan 0.000 0.451 46 G N 0.220 108.927 108.800 -0.155 0.000 2.459 46 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 46 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 46 G C 1.500 176.313 174.900 -0.146 0.000 1.183 46 G CA 1.133 46.122 45.100 -0.184 0.000 0.776 46 G HN 0.466 nan 8.290 nan 0.000 0.552 47 L N 0.065 121.235 121.223 -0.088 0.000 2.079 47 L HA -0.081 4.260 4.340 0.000 0.000 0.210 47 L C 2.828 179.673 176.870 -0.042 0.000 1.081 47 L CA 1.469 56.277 54.840 -0.053 0.000 0.752 47 L CB -0.341 41.697 42.059 -0.034 0.000 0.896 47 L HN 0.145 nan 8.230 nan 0.000 0.433 48 R N 0.176 120.641 120.500 -0.058 0.000 2.090 48 R HA -0.117 4.223 4.340 0.000 0.000 0.228 48 R C 2.209 178.475 176.300 -0.057 0.000 1.110 48 R CA 1.383 57.462 56.100 -0.035 0.000 0.973 48 R CB -0.293 29.986 30.300 -0.035 0.000 0.869 48 R HN 0.390 nan 8.270 nan 0.000 0.440 49 Q N 0.118 119.813 119.800 -0.175 0.000 2.050 49 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 49 Q C 1.932 177.925 176.000 -0.011 0.000 0.980 49 Q CA 2.001 57.647 55.803 -0.262 0.000 0.840 49 Q CB -0.076 28.205 28.738 -0.761 0.000 0.898 49 Q HN 0.322 nan 8.270 nan 0.000 0.424 50 K N 0.794 121.183 120.400 -0.019 0.000 2.032 50 K HA -0.196 4.124 4.320 0.000 0.000 0.209 50 K C 2.089 178.778 176.600 0.147 0.000 1.048 50 K CA 1.264 57.597 56.287 0.077 0.000 0.927 50 K CB -0.136 32.387 32.500 0.039 0.000 0.712 50 K HN 0.022 nan 8.250 nan 0.000 0.441 51 K N 0.838 121.309 120.400 0.119 0.000 2.063 51 K HA -0.132 4.189 4.320 0.000 0.000 0.208 51 K C 1.856 178.628 176.600 0.286 0.000 1.048 51 K CA 1.547 57.936 56.287 0.170 0.000 0.928 51 K CB 0.063 32.632 32.500 0.115 0.000 0.713 51 K HN 0.146 nan 8.250 nan 0.000 0.442 52 V N -1.875 118.181 119.914 0.236 0.000 3.623 52 V HA 0.089 4.209 4.120 0.000 0.000 0.271 52 V C 0.187 176.374 176.094 0.154 0.000 1.248 52 V CA 0.250 62.700 62.300 0.249 0.000 1.156 52 V CB 0.204 32.157 31.823 0.216 0.000 0.870 52 V HN -0.021 nan 8.190 nan 0.000 0.453 53 T N 4.297 118.998 114.554 0.244 0.000 2.781 53 T HA 0.719 5.069 4.350 0.000 0.000 0.305 53 T C -0.742 174.079 174.700 0.201 0.000 1.001 53 T CA -0.058 62.167 62.100 0.209 0.000 0.950 53 T CB 0.080 69.185 68.868 0.396 0.000 0.955 53 T HN 0.625 nan 8.240 nan 0.000 0.471 54 F N -0.066 119.971 119.950 0.146 0.000 2.773 54 F HA 0.656 5.183 4.527 -0.000 0.000 0.314 54 F C -1.117 174.708 175.800 0.042 0.000 1.160 54 F CA -1.677 56.373 58.000 0.084 0.000 0.920 54 F CB 0.863 39.907 39.000 0.073 0.000 1.323 54 F HN 0.212 nan 8.300 nan 0.000 0.457 55 D N 0.864 121.451 120.400 0.313 0.000 2.264 55 D HA 0.435 5.075 4.640 0.000 0.000 0.250 55 D C -0.894 175.553 176.300 0.246 0.000 1.113 55 D CA -0.085 54.022 54.000 0.178 0.000 0.871 55 D CB 0.921 41.785 40.800 0.107 0.000 1.167 55 D HN 0.552 nan 8.370 nan 0.000 0.447 56 R N 2.733 123.326 120.500 0.154 0.000 2.294 56 R HA 0.552 4.892 4.340 0.000 0.000 0.319 56 R C -0.679 175.655 176.300 0.058 0.000 0.984 56 R CA -0.490 55.692 56.100 0.137 0.000 0.861 56 R CB 1.013 31.373 30.300 0.100 0.000 1.104 56 R HN 0.422 nan 8.270 nan 0.000 0.451 57 L N 1.810 123.058 121.223 0.041 0.000 2.334 57 L HA 0.571 4.911 4.340 0.000 0.000 0.272 57 L C -0.219 176.650 176.870 -0.002 0.000 1.020 57 L CA -0.802 54.043 54.840 0.009 0.000 0.812 57 L CB 1.695 43.753 42.059 -0.001 0.000 1.264 57 L HN 0.468 nan 8.230 nan 0.000 0.439 58 Q N 1.259 121.047 119.800 -0.020 0.000 2.280 58 Q HA 0.451 4.791 4.340 0.000 0.000 0.259 58 Q C -1.937 174.033 176.000 -0.050 0.000 0.964 58 Q CA -0.394 55.390 55.803 -0.031 0.000 0.844 58 Q CB 2.722 31.436 28.738 -0.040 0.000 1.334 58 Q HN 0.436 nan 8.270 nan 0.000 0.423 59 V N 5.866 125.752 119.914 -0.046 0.000 2.305 59 V HA 0.349 4.469 4.120 0.000 0.000 0.275 59 V C -0.457 175.620 176.094 -0.029 0.000 1.020 59 V CA -0.472 61.797 62.300 -0.051 0.000 0.811 59 V CB 1.020 32.807 31.823 -0.060 0.000 1.031 59 V HN 0.702 nan 8.190 nan 0.000 0.439 60 L N 5.574 126.739 121.223 -0.096 0.000 2.260 60 L HA 0.494 4.834 4.340 0.000 0.000 0.289 60 L C 0.337 177.201 176.870 -0.010 0.000 1.057 60 L CA -0.404 54.335 54.840 -0.169 0.000 0.811 60 L CB 0.824 42.607 42.059 -0.460 0.000 1.184 60 L HN 0.650 nan 8.230 nan 0.000 0.429 61 D N 0.809 121.285 120.400 0.126 0.000 2.564 61 D HA 0.100 4.740 4.640 0.000 0.000 0.273 61 D C 0.373 176.746 176.300 0.121 0.000 1.192 61 D CA -0.602 53.461 54.000 0.104 0.000 1.080 61 D CB 0.781 41.642 40.800 0.102 0.000 1.160 61 D HN 0.301 nan 8.370 nan 0.000 0.607 62 D N -1.358 119.053 120.400 0.019 0.000 2.144 62 D HA -0.143 4.497 4.640 0.000 0.000 0.200 62 D C 1.773 178.086 176.300 0.021 0.000 0.978 62 D CA 0.998 54.987 54.000 -0.018 0.000 0.833 62 D CB -0.097 40.636 40.800 -0.111 0.000 0.961 62 D HN 0.414 nan 8.370 nan 0.000 0.470 63 H N -0.100 119.037 119.070 0.112 0.000 2.352 63 H HA -0.168 4.388 4.556 0.000 0.000 0.299 63 H C 2.000 177.368 175.328 0.066 0.000 1.097 63 H CA 0.936 57.039 56.048 0.091 0.000 1.311 63 H CB -0.660 29.174 29.762 0.119 0.000 1.377 63 H HN 0.339 nan 8.280 nan 0.000 0.504 64 Y N 1.790 122.135 120.300 0.075 0.000 2.128 64 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 64 Y C 2.681 178.536 175.900 -0.075 0.000 1.154 64 Y CA 1.684 59.712 58.100 -0.119 0.000 1.149 64 Y CB -0.046 38.273 38.460 -0.234 0.000 0.976 64 Y HN -0.039 nan 8.280 nan 0.000 0.505 65 R N -0.094 120.477 120.500 0.119 0.000 2.115 65 R HA -0.119 4.221 4.340 0.000 0.000 0.226 65 R C 1.770 178.047 176.300 -0.037 0.000 1.100 65 R CA 1.236 57.352 56.100 0.027 0.000 0.980 65 R CB -0.247 30.108 30.300 0.092 0.000 0.875 65 R HN 0.395 nan 8.270 nan 0.000 0.445 66 D N 0.247 120.647 120.400 -0.000 0.000 2.084 66 D HA -0.133 4.507 4.640 0.000 0.000 0.194 66 D C 1.973 178.257 176.300 -0.026 0.000 0.990 66 D CA 1.186 55.189 54.000 0.005 0.000 0.826 66 D CB -0.249 40.582 40.800 0.052 0.000 0.971 66 D HN -0.029 nan 8.370 nan 0.000 0.453 67 V N 1.208 121.089 119.914 -0.055 0.000 2.332 67 V HA -0.223 3.897 4.120 0.000 0.000 0.248 67 V C 2.491 178.515 176.094 -0.117 0.000 1.055 67 V CA 1.090 63.339 62.300 -0.085 0.000 1.038 67 V CB -0.511 31.231 31.823 -0.136 0.000 0.651 67 V HN 0.135 nan 8.190 nan 0.000 0.450 68 L N 0.544 121.637 121.223 -0.217 0.000 2.012 68 L HA -0.192 4.148 4.340 0.000 0.000 0.210 68 L C 2.446 179.254 176.870 -0.102 0.000 1.073 68 L CA 2.216 56.931 54.840 -0.208 0.000 0.748 68 L CB -0.920 40.960 42.059 -0.298 0.000 0.891 68 L HN 0.259 nan 8.230 nan 0.000 0.431 69 K N -0.453 119.903 120.400 -0.072 0.000 2.089 69 K HA -0.261 4.059 4.320 0.000 0.000 0.210 69 K C 1.950 178.535 176.600 -0.025 0.000 1.048 69 K CA 2.228 58.493 56.287 -0.037 0.000 0.926 69 K CB -0.152 32.335 32.500 -0.021 0.000 0.714 69 K HN 0.560 nan 8.250 nan 0.000 0.448 70 E N 0.065 120.253 120.200 -0.019 0.000 2.047 70 E HA -0.183 4.167 4.350 0.000 0.000 0.191 70 E C 2.174 178.771 176.600 -0.004 0.000 0.987 70 E CA 1.481 57.880 56.400 -0.001 0.000 0.799 70 E CB -0.095 29.615 29.700 0.016 0.000 0.752 70 E HN 0.349 nan 8.360 nan 0.000 0.449 71 M N 0.706 120.302 119.600 -0.007 0.000 2.108 71 M HA -0.203 4.277 4.480 0.000 0.000 0.261 71 M C 2.203 178.480 176.300 -0.039 0.000 1.066 71 M CA 1.523 56.812 55.300 -0.018 0.000 1.107 71 M CB -0.160 32.428 32.600 -0.019 0.000 1.356 71 M HN -0.044 nan 8.290 nan 0.000 0.406 72 K N 0.092 120.468 120.400 -0.040 0.000 2.097 72 K HA -0.113 4.207 4.320 0.000 0.000 0.206 72 K C 2.077 178.663 176.600 -0.023 0.000 1.049 72 K CA 1.433 57.698 56.287 -0.035 0.000 0.933 72 K CB -0.253 32.226 32.500 -0.036 0.000 0.717 72 K HN 0.317 nan 8.250 nan 0.000 0.442 73 A N 1.771 124.579 122.820 -0.019 0.000 1.902 73 A HA -0.197 4.123 4.320 0.000 0.000 0.217 73 A C 1.894 179.469 177.584 -0.015 0.000 1.181 73 A CA 1.523 53.552 52.037 -0.013 0.000 0.623 73 A CB -0.233 18.762 19.000 -0.008 0.000 0.818 73 A HN 0.195 nan 8.150 nan 0.000 0.443 74 K N -0.492 119.895 120.400 -0.022 0.000 2.062 74 K HA 0.042 4.362 4.320 0.000 0.000 0.205 74 K C 2.322 178.901 176.600 -0.035 0.000 1.051 74 K CA 0.917 57.186 56.287 -0.030 0.000 0.941 74 K CB -0.299 32.176 32.500 -0.041 0.000 0.719 74 K HN 0.414 nan 8.250 nan 0.000 0.440 75 A N 1.555 124.353 122.820 -0.036 0.000 1.940 75 A HA -0.186 4.134 4.320 0.000 0.000 0.219 75 A C 2.070 179.648 177.584 -0.010 0.000 1.176 75 A CA 2.157 54.179 52.037 -0.026 0.000 0.631 75 A CB -0.668 18.322 19.000 -0.017 0.000 0.814 75 A HN 0.387 nan 8.150 nan 0.000 0.446 76 S N -0.258 115.436 115.700 -0.009 0.000 2.603 76 S HA -0.064 4.406 4.470 0.000 0.000 0.229 76 S C 1.480 176.078 174.600 -0.004 0.000 0.972 76 S CA 1.512 59.711 58.200 -0.002 0.000 0.935 76 S CB -0.972 62.226 63.200 -0.002 0.000 0.769 76 S HN 0.781 nan 8.310 nan 0.000 0.536 77 T N -1.339 113.209 114.554 -0.010 0.000 3.060 77 T HA 0.321 4.671 4.350 0.000 0.000 0.249 77 T C 0.434 175.126 174.700 -0.012 0.000 1.079 77 T CA -0.178 61.916 62.100 -0.011 0.000 1.013 77 T CB -0.255 68.604 68.868 -0.014 0.000 0.975 77 T HN 0.156 nan 8.240 nan 0.000 0.518 78 V N 2.154 122.060 119.914 -0.013 0.000 2.583 78 V HA 0.367 4.487 4.120 0.000 0.000 0.287 78 V C 0.162 176.254 176.094 -0.004 0.000 1.051 78 V CA -0.687 61.604 62.300 -0.015 0.000 1.010 78 V CB 1.235 33.044 31.823 -0.022 0.000 0.988 78 V HN 0.373 nan 8.190 nan 0.000 0.478 79 K N 3.581 123.979 120.400 -0.004 0.000 2.394 79 K HA 0.739 5.059 4.320 0.000 0.000 0.260 79 K C -0.697 175.905 176.600 0.003 0.000 0.967 79 K CA -0.400 55.889 56.287 0.003 0.000 0.855 79 K CB 1.540 34.042 32.500 0.004 0.000 1.101 79 K HN 0.833 nan 8.250 nan 0.000 0.433 80 A N 3.837 126.662 122.820 0.009 0.000 2.356 80 A HA 0.605 4.925 4.320 0.000 0.000 0.323 80 A C -1.280 176.318 177.584 0.022 0.000 1.119 80 A CA -0.904 51.139 52.037 0.010 0.000 0.790 80 A CB 0.994 19.994 19.000 0.001 0.000 1.273 80 A HN 0.805 nan 8.150 nan 0.000 0.452 81 K N 1.141 121.558 120.400 0.028 0.000 2.259 81 K HA 0.728 5.049 4.320 0.000 0.000 0.249 81 K C -1.218 175.402 176.600 0.033 0.000 0.942 81 K CA -0.611 55.693 56.287 0.028 0.000 0.816 81 K CB 1.480 33.992 32.500 0.021 0.000 1.155 81 K HN 0.463 nan 8.250 nan 0.000 0.428 82 L N 3.078 124.315 121.223 0.024 0.000 2.477 82 L HA 0.080 4.420 4.340 0.000 0.000 0.272 82 L C -0.360 176.483 176.870 -0.046 0.000 1.157 82 L CA -0.662 54.178 54.840 0.000 0.000 0.889 82 L CB 0.183 42.238 42.059 -0.006 0.000 1.158 82 L HN 0.511 nan 8.230 nan 0.000 0.473 83 L N 3.664 124.850 121.223 -0.062 0.000 2.416 83 L HA 0.096 4.436 4.340 0.000 0.000 0.272 83 L C 0.668 177.425 176.870 -0.190 0.000 1.161 83 L CA 0.565 55.344 54.840 -0.101 0.000 0.845 83 L CB 1.277 43.279 42.059 -0.095 0.000 1.119 83 L HN 0.697 nan 8.230 nan 0.000 0.464 84 S N 2.084 117.682 115.700 -0.168 0.000 2.585 84 S HA 0.187 4.657 4.470 0.000 0.000 0.273 84 S C 1.464 175.918 174.600 -0.243 0.000 1.339 84 S CA -0.794 57.284 58.200 -0.204 0.000 1.028 84 S CB 0.951 64.071 63.200 -0.133 0.000 0.906 84 S HN 0.369 nan 8.310 nan 0.000 0.528 85 V N 2.116 121.848 119.914 -0.304 0.000 2.277 85 V HA -0.278 3.842 4.120 0.000 0.000 0.253 85 V C 2.643 178.623 176.094 -0.191 0.000 1.067 85 V CA 2.647 64.768 62.300 -0.298 0.000 1.047 85 V CB -1.343 30.286 31.823 -0.322 0.000 0.649 85 V HN 0.914 nan 8.190 nan 0.000 0.447 86 E N -0.128 119.985 120.200 -0.144 0.000 2.038 86 E HA -0.217 4.133 4.350 0.000 0.000 0.195 86 E C 2.230 178.759 176.600 -0.119 0.000 1.000 86 E CA 1.633 57.967 56.400 -0.110 0.000 0.803 86 E CB -0.303 29.348 29.700 -0.082 0.000 0.750 86 E HN 0.692 nan 8.360 nan 0.000 0.448 87 E N 0.132 120.256 120.200 -0.127 0.000 2.085 87 E HA -0.232 4.118 4.350 0.000 0.000 0.194 87 E C 2.052 178.542 176.600 -0.183 0.000 0.994 87 E CA 1.049 57.365 56.400 -0.140 0.000 0.801 87 E CB -0.208 29.414 29.700 -0.130 0.000 0.743 87 E HN 0.291 nan 8.360 nan 0.000 0.453 88 A N 0.699 123.406 122.820 -0.189 0.000 1.902 88 A HA -0.192 4.128 4.320 0.000 0.000 0.217 88 A C 2.406 179.890 177.584 -0.166 0.000 1.181 88 A CA 1.157 53.077 52.037 -0.196 0.000 0.623 88 A CB -0.825 18.067 19.000 -0.180 0.000 0.818 88 A HN 0.372 nan 8.150 nan 0.000 0.443 89 C N -0.123 119.092 119.300 -0.141 0.000 2.425 89 C HA -0.058 4.402 4.460 0.000 0.000 0.277 89 C C 2.475 177.391 174.990 -0.123 0.000 1.280 89 C CA 1.227 60.176 59.018 -0.115 0.000 1.744 89 C CB -0.736 26.943 27.740 -0.102 0.000 1.989 89 C HN 0.489 nan 8.230 nan 0.000 0.491 90 K N 0.915 121.239 120.400 -0.128 0.000 2.439 90 K HA 0.102 4.422 4.320 0.000 0.000 0.197 90 K C 1.343 177.877 176.600 -0.110 0.000 1.041 90 K CA 0.756 56.976 56.287 -0.112 0.000 0.970 90 K CB -0.409 32.038 32.500 -0.088 0.000 0.773 90 K HN 0.532 nan 8.250 nan 0.000 0.479 91 L N 1.036 122.161 121.223 -0.162 0.000 2.592 91 L HA 0.051 4.391 4.340 0.000 0.000 0.227 91 L C 0.187 176.965 176.870 -0.154 0.000 1.127 91 L CA 0.079 54.804 54.840 -0.192 0.000 0.884 91 L CB -0.056 41.789 42.059 -0.357 0.000 1.065 91 L HN -0.108 nan 8.230 nan 0.000 0.457 92 T N 1.343 115.807 114.554 -0.150 0.000 2.806 92 T HA 0.271 4.621 4.350 0.000 0.000 0.290 92 T C -2.358 172.194 174.700 -0.246 0.000 0.966 92 T CA -1.264 60.747 62.100 -0.148 0.000 1.060 92 T CB 1.338 70.140 68.868 -0.110 0.000 0.927 92 T HN -0.171 nan 8.240 nan 0.000 0.485 93 P HA 0.143 nan 4.420 nan 0.000 0.268 93 P C -1.935 175.153 177.300 -0.354 0.000 1.204 93 P CA -1.271 61.652 63.100 -0.296 0.000 0.768 93 P CB 0.207 31.851 31.700 -0.092 0.000 0.842 94 P HA -0.161 nan 4.420 nan 0.000 0.221 94 P C 0.714 177.762 177.300 -0.420 0.000 1.145 94 P CA 1.618 64.416 63.100 -0.503 0.000 0.795 94 P CB -0.074 31.235 31.700 -0.651 0.000 0.775 95 H N -2.553 116.439 119.070 -0.131 0.000 2.652 95 H HA 0.222 4.778 4.556 0.000 0.000 0.274 95 H C 0.550 175.829 175.328 -0.082 0.000 1.021 95 H CA -0.189 55.809 56.048 -0.083 0.000 1.187 95 H CB -0.099 29.627 29.762 -0.060 0.000 1.505 95 H HN 0.050 nan 8.280 nan 0.000 0.530 96 S N 1.326 117.018 115.700 -0.013 0.000 2.573 96 S HA 0.155 4.625 4.470 0.000 0.000 0.297 96 S C 0.695 175.277 174.600 -0.029 0.000 1.280 96 S CA -0.268 57.904 58.200 -0.046 0.000 1.061 96 S CB 0.174 63.336 63.200 -0.063 0.000 0.812 96 S HN 0.467 nan 8.310 nan 0.000 0.500 97 A N 5.610 128.394 122.820 -0.060 0.000 2.567 97 A HA 0.198 4.518 4.320 0.000 0.000 0.240 97 A C 0.786 178.377 177.584 0.012 0.000 1.053 97 A CA -0.039 51.988 52.037 -0.018 0.000 0.755 97 A CB -0.060 18.928 19.000 -0.020 0.000 0.978 97 A HN 0.899 nan 8.150 nan 0.000 0.507 98 K N 2.469 122.870 120.400 0.001 0.000 2.219 98 K HA 0.258 4.578 4.320 0.000 0.000 0.258 98 K C 0.313 176.858 176.600 -0.092 0.000 1.008 98 K CA 0.048 56.307 56.287 -0.047 0.000 0.928 98 K CB 0.482 32.951 32.500 -0.051 0.000 0.983 98 K HN 0.478 nan 8.250 nan 0.000 0.484 99 S N 0.170 115.716 115.700 -0.257 0.000 2.600 99 S HA 0.069 4.539 4.470 0.000 0.000 0.265 99 S C 0.565 174.989 174.600 -0.293 0.000 1.325 99 S CA -0.511 57.499 58.200 -0.317 0.000 1.002 99 S CB 0.464 63.172 63.200 -0.819 0.000 0.921 99 S HN 0.623 nan 8.310 nan 0.000 0.554 100 K N 1.776 121.967 120.400 -0.347 0.000 2.417 100 K HA 0.100 4.420 4.320 0.000 0.000 0.196 100 K C -0.425 175.764 176.600 -0.685 0.000 1.023 100 K CA 0.382 56.370 56.287 -0.499 0.000 1.122 100 K CB 0.019 32.170 32.500 -0.581 0.000 0.850 100 K HN 0.529 nan 8.250 nan 0.000 0.521 101 F N 0.866 120.648 119.950 -0.281 0.000 2.850 101 F HA 0.252 4.779 4.527 0.000 0.000 0.306 101 F C 1.013 176.722 175.800 -0.151 0.000 1.162 101 F CA -0.649 57.198 58.000 -0.256 0.000 1.327 101 F CB 0.631 39.349 39.000 -0.471 0.000 0.953 101 F HN 0.111 nan 8.300 nan 0.000 0.507 102 G N 1.076 109.846 108.800 -0.050 0.000 2.295 102 G HA2 -0.298 3.663 3.960 0.000 0.000 0.287 102 G HA3 -0.298 3.663 3.960 0.000 0.000 0.287 102 G C -0.452 174.535 174.900 0.145 0.000 1.055 102 G CA 0.570 45.686 45.100 0.028 0.000 0.922 102 G HN 0.617 nan 8.290 nan 0.000 0.503 103 Y N -3.028 117.290 120.300 0.029 0.000 2.670 103 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 103 Y C 0.357 176.278 175.900 0.033 0.000 1.185 103 Y CA -1.100 57.019 58.100 0.030 0.000 1.053 103 Y CB 0.572 39.056 38.460 0.040 0.000 1.298 103 Y HN 0.712 nan 8.280 nan 0.000 0.459 104 G N -0.309 108.622 108.800 0.219 0.000 3.105 104 G HA2 0.553 4.513 3.960 0.000 0.000 0.277 104 G HA3 0.553 4.513 3.960 0.000 0.000 0.277 104 G C 0.115 175.099 174.900 0.140 0.000 1.375 104 G CA -0.722 44.435 45.100 0.095 0.000 0.962 104 G HN 1.188 nan 8.290 nan 0.000 0.541 105 A N -0.170 122.680 122.820 0.051 0.000 1.865 105 A HA -0.020 4.300 4.320 0.000 0.000 0.217 105 A C 2.162 179.729 177.584 -0.028 0.000 1.191 105 A CA 2.073 54.112 52.037 0.005 0.000 0.623 105 A CB -0.522 18.447 19.000 -0.052 0.000 0.826 105 A HN 0.573 nan 8.150 nan 0.000 0.444 106 K N -0.478 119.898 120.400 -0.040 0.000 2.147 106 K HA -0.133 4.187 4.320 0.000 0.000 0.205 106 K C 1.456 178.040 176.600 -0.026 0.000 1.049 106 K CA 1.303 57.553 56.287 -0.062 0.000 0.936 106 K CB -0.240 32.224 32.500 -0.060 0.000 0.722 106 K HN 0.442 nan 8.250 nan 0.000 0.446 107 D N 0.598 121.013 120.400 0.024 0.000 2.144 107 D HA -0.127 4.513 4.640 0.000 0.000 0.199 107 D C 1.968 178.267 176.300 -0.001 0.000 0.984 107 D CA 0.928 54.946 54.000 0.031 0.000 0.834 107 D CB -0.127 40.733 40.800 0.099 0.000 0.955 107 D HN -0.059 nan 8.370 nan 0.000 0.465 108 V N 1.199 121.131 119.914 0.031 0.000 2.358 108 V HA -0.201 3.919 4.120 0.000 0.000 0.246 108 V C 2.470 178.532 176.094 -0.053 0.000 1.047 108 V CA 1.465 63.760 62.300 -0.008 0.000 1.035 108 V CB -0.279 31.577 31.823 0.056 0.000 0.658 108 V HN 0.138 nan 8.190 nan 0.000 0.452 109 R N 0.232 120.691 120.500 -0.069 0.000 2.115 109 R HA -0.076 4.264 4.340 0.000 0.000 0.230 109 R C 1.831 178.083 176.300 -0.080 0.000 1.111 109 R CA 1.242 57.282 56.100 -0.100 0.000 0.976 109 R CB -0.349 29.864 30.300 -0.146 0.000 0.870 109 R HN 0.510 nan 8.270 nan 0.000 0.445 110 N N 0.979 119.641 118.700 -0.064 0.000 2.461 110 N HA 0.035 4.775 4.740 0.000 0.000 0.188 110 N C 0.336 175.816 175.510 -0.051 0.000 1.134 110 N CA 0.402 53.420 53.050 -0.052 0.000 0.878 110 N CB 0.319 38.782 38.487 -0.041 0.000 0.972 110 N HN 0.173 nan 8.380 nan 0.000 0.456 111 L N 0.547 121.735 121.223 -0.059 0.000 4.040 111 L HA -0.209 4.131 4.340 0.000 0.000 0.410 111 L C 0.244 177.077 176.870 -0.061 0.000 1.187 111 L CA -0.017 54.785 54.840 -0.062 0.000 0.956 111 L CB -2.757 39.269 42.059 -0.055 0.000 2.022 111 L HN 0.126 nan 8.230 nan 0.000 0.897 112 S N -0.278 115.385 115.700 -0.063 0.000 2.537 112 S HA 0.265 4.735 4.470 0.000 0.000 0.286 112 S C 1.524 176.078 174.600 -0.076 0.000 1.299 112 S CA 0.019 58.185 58.200 -0.056 0.000 1.067 112 S CB 1.686 64.863 63.200 -0.039 0.000 0.864 112 S HN 0.450 nan 8.310 nan 0.000 0.494 113 S N 3.488 119.154 115.700 -0.056 0.000 2.419 113 S HA -0.196 4.274 4.470 0.000 0.000 0.235 113 S C 1.625 176.185 174.600 -0.067 0.000 1.019 113 S CA 1.190 59.356 58.200 -0.056 0.000 0.982 113 S CB -0.487 62.689 63.200 -0.041 0.000 0.789 113 S HN 0.857 nan 8.310 nan 0.000 0.490 114 K N 1.636 121.994 120.400 -0.071 0.000 2.025 114 K HA 0.044 4.364 4.320 0.000 0.000 0.207 114 K C 2.424 178.893 176.600 -0.218 0.000 1.049 114 K CA 1.044 57.287 56.287 -0.072 0.000 0.933 114 K CB -0.566 31.927 32.500 -0.011 0.000 0.714 114 K HN 0.413 nan 8.250 nan 0.000 0.438 115 A N 0.727 123.306 122.820 -0.402 0.000 1.858 115 A HA -0.121 4.199 4.320 0.000 0.000 0.216 115 A C 2.243 179.560 177.584 -0.445 0.000 1.190 115 A CA 1.685 53.189 52.037 -0.888 0.000 0.617 115 A CB -0.748 17.846 19.000 -0.677 0.000 0.827 115 A HN 0.172 nan 8.150 nan 0.000 0.443 116 V N 0.864 120.652 119.914 -0.210 0.000 2.407 116 V HA -0.306 3.814 4.120 0.000 0.000 0.248 116 V C 2.176 178.293 176.094 0.039 0.000 1.055 116 V CA 2.244 64.504 62.300 -0.066 0.000 1.049 116 V CB -1.201 30.611 31.823 -0.017 0.000 0.662 116 V HN 0.638 nan 8.190 nan 0.000 0.455 117 N N -0.929 117.767 118.700 -0.008 0.000 2.104 117 N HA -0.240 4.500 4.740 0.000 0.000 0.190 117 N C 1.979 177.523 175.510 0.057 0.000 1.024 117 N CA 1.364 54.427 53.050 0.023 0.000 0.853 117 N CB -0.268 38.217 38.487 -0.004 0.000 1.008 117 N HN 0.611 nan 8.380 nan 0.000 0.424 118 H N 1.302 120.327 119.070 -0.075 0.000 2.389 118 H HA -0.013 4.543 4.556 0.000 0.000 0.299 118 H C 2.095 177.415 175.328 -0.014 0.000 1.081 118 H CA 1.017 57.036 56.048 -0.048 0.000 1.345 118 H CB 0.097 29.866 29.762 0.012 0.000 1.393 118 H HN 0.186 nan 8.280 nan 0.000 0.520 119 I N 0.268 120.769 120.570 -0.115 0.000 2.163 119 I HA -0.302 3.868 4.170 0.000 0.000 0.243 119 I C 2.308 178.357 176.117 -0.113 0.000 1.085 119 I CA 1.517 62.734 61.300 -0.138 0.000 1.347 119 I CB -0.465 37.461 38.000 -0.123 0.000 1.044 119 I HN 0.299 nan 8.210 nan 0.000 0.408 120 H N 0.094 119.118 119.070 -0.078 0.000 2.421 120 H HA -0.144 4.412 4.556 0.000 0.000 0.298 120 H C 2.525 177.864 175.328 0.019 0.000 1.087 120 H CA 1.881 57.921 56.048 -0.013 0.000 1.330 120 H CB 0.011 29.754 29.762 -0.032 0.000 1.388 120 H HN 0.378 nan 8.280 nan 0.000 0.526 121 S N -0.527 115.197 115.700 0.041 0.000 2.414 121 S HA -0.078 4.392 4.470 0.000 0.000 0.227 121 S C 2.203 176.748 174.600 -0.093 0.000 1.022 121 S CA 0.901 59.087 58.200 -0.023 0.000 0.958 121 S CB -0.507 62.663 63.200 -0.050 0.000 0.797 121 S HN 0.156 nan 8.310 nan 0.000 0.493 122 V N 0.816 120.606 119.914 -0.207 0.000 2.427 122 V HA -0.085 4.035 4.120 0.000 0.000 0.248 122 V C 2.200 178.281 176.094 -0.022 0.000 1.051 122 V CA 1.608 63.803 62.300 -0.176 0.000 1.048 122 V CB -0.977 30.683 31.823 -0.272 0.000 0.666 122 V HN 0.694 nan 8.190 nan 0.000 0.456 123 W N 1.213 122.424 121.300 -0.148 0.000 2.354 123 W HA -0.202 4.458 4.660 0.000 0.000 0.315 123 W C 2.505 178.981 176.519 -0.071 0.000 1.206 123 W CA 2.184 59.464 57.345 -0.108 0.000 1.290 123 W CB -0.174 29.207 29.460 -0.133 0.000 1.152 123 W HN 0.188 nan 8.180 nan 0.000 0.489 124 K N 0.559 121.007 120.400 0.079 0.000 2.063 124 K HA -0.271 4.049 4.320 0.000 0.000 0.208 124 K C 1.888 178.426 176.600 -0.104 0.000 1.048 124 K CA 2.063 58.345 56.287 -0.008 0.000 0.928 124 K CB -0.871 31.664 32.500 0.058 0.000 0.713 124 K HN 0.064 nan 8.250 nan 0.000 0.442 125 D N 0.877 121.223 120.400 -0.090 0.000 2.116 125 D HA -0.201 4.439 4.640 0.000 0.000 0.193 125 D C 2.018 178.228 176.300 -0.150 0.000 0.998 125 D CA 1.167 55.107 54.000 -0.100 0.000 0.836 125 D CB -0.048 40.702 40.800 -0.083 0.000 0.951 125 D HN 0.254 nan 8.370 nan 0.000 0.449 126 L N 0.191 121.279 121.223 -0.225 0.000 2.191 126 L HA -0.148 4.192 4.340 0.000 0.000 0.212 126 L C 2.681 179.355 176.870 -0.327 0.000 1.103 126 L CA 0.428 55.091 54.840 -0.296 0.000 0.769 126 L CB -0.193 41.615 42.059 -0.417 0.000 0.908 126 L HN 0.113 nan 8.230 nan 0.000 0.438 127 L N -0.567 120.442 121.223 -0.356 0.000 2.179 127 L HA -0.137 4.203 4.340 0.000 0.000 0.208 127 L C 2.628 179.403 176.870 -0.159 0.000 1.096 127 L CA 0.983 55.655 54.840 -0.281 0.000 0.779 127 L CB -0.350 41.547 42.059 -0.270 0.000 0.922 127 L HN 0.365 nan 8.230 nan 0.000 0.443 128 E N -1.047 119.078 120.200 -0.126 0.000 2.190 128 E HA -0.070 4.280 4.350 0.000 0.000 0.191 128 E C 0.279 176.834 176.600 -0.074 0.000 0.978 128 E CA 0.322 56.673 56.400 -0.081 0.000 0.839 128 E CB 0.066 29.731 29.700 -0.059 0.000 0.787 128 E HN 0.180 nan 8.360 nan 0.000 0.473 129 D N 1.446 121.793 120.400 -0.088 0.000 2.425 129 D HA 0.089 4.729 4.640 0.000 0.000 0.240 129 D C -0.505 175.747 176.300 -0.080 0.000 1.080 129 D CA -0.375 53.583 54.000 -0.071 0.000 0.836 129 D CB 1.707 42.470 40.800 -0.062 0.000 1.125 129 D HN 0.051 nan 8.370 nan 0.000 0.525 130 T N 0.745 115.261 114.554 -0.064 0.000 3.355 130 T HA 0.294 4.644 4.350 0.000 0.000 0.276 130 T C 0.955 175.629 174.700 -0.043 0.000 1.003 130 T CA -0.071 61.992 62.100 -0.062 0.000 0.943 130 T CB -0.343 68.491 68.868 -0.057 0.000 1.158 130 T HN 0.205 nan 8.240 nan 0.000 0.513 131 V N -3.726 116.166 119.914 -0.036 0.000 3.180 131 V HA 0.373 4.493 4.120 0.000 0.000 0.246 131 V C 0.405 176.492 176.094 -0.011 0.000 1.545 131 V CA -0.111 62.177 62.300 -0.021 0.000 1.138 131 V CB -0.115 31.698 31.823 -0.017 0.000 0.978 131 V HN 0.306 nan 8.190 nan 0.000 0.437 132 T N 4.772 119.317 114.554 -0.015 0.000 2.738 132 T HA 0.392 4.742 4.350 0.000 0.000 0.293 132 T C -2.530 172.171 174.700 0.002 0.000 0.913 132 T CA -0.479 61.619 62.100 -0.002 0.000 1.103 132 T CB 0.646 69.511 68.868 -0.005 0.000 0.880 132 T HN 0.351 nan 8.240 nan 0.000 0.526 133 P HA 0.078 nan 4.420 nan 0.000 0.264 133 P C -0.219 177.087 177.300 0.010 0.000 1.183 133 P CA 0.085 63.203 63.100 0.030 0.000 0.763 133 P CB 0.305 32.063 31.700 0.097 0.000 0.807 134 I N 2.602 123.163 120.570 -0.016 0.000 2.365 134 I HA 0.150 4.320 4.170 0.000 0.000 0.291 134 I C 0.930 177.038 176.117 -0.015 0.000 1.004 134 I CA -0.661 60.633 61.300 -0.010 0.000 1.311 134 I CB 0.734 38.718 38.000 -0.026 0.000 1.401 134 I HN 0.269 nan 8.210 nan 0.000 0.491 135 D N 4.773 125.176 120.400 0.005 0.000 2.472 135 D HA 0.073 4.713 4.640 0.000 0.000 0.237 135 D C -0.237 176.036 176.300 -0.045 0.000 1.141 135 D CA 0.511 54.502 54.000 -0.015 0.000 0.875 135 D CB 0.831 41.634 40.800 0.005 0.000 1.192 135 D HN 0.655 nan 8.370 nan 0.000 0.450 136 T N -0.659 113.842 114.554 -0.089 0.000 2.900 136 T HA 0.544 4.895 4.350 0.000 0.000 0.295 136 T C -0.282 174.281 174.700 -0.228 0.000 1.044 136 T CA -0.952 61.057 62.100 -0.153 0.000 0.995 136 T CB 1.431 70.235 68.868 -0.106 0.000 1.072 136 T HN 0.163 nan 8.240 nan 0.000 0.473 137 T N 2.809 117.083 114.554 -0.466 0.000 2.845 137 T HA 0.551 4.901 4.350 0.000 0.000 0.288 137 T C -0.198 174.269 174.700 -0.389 0.000 0.980 137 T CA -0.572 61.230 62.100 -0.498 0.000 1.071 137 T CB 0.645 69.035 68.868 -0.796 0.000 0.941 137 T HN 0.734 nan 8.240 nan 0.000 0.487 138 I N 4.089 124.576 120.570 -0.138 0.000 2.362 138 I HA 0.469 4.639 4.170 0.000 0.000 0.289 138 I C -0.879 175.269 176.117 0.052 0.000 0.994 138 I CA -0.703 60.598 61.300 0.002 0.000 1.158 138 I CB 0.532 38.575 38.000 0.071 0.000 1.315 138 I HN 0.407 nan 8.210 nan 0.000 0.451 139 M N 6.238 125.917 119.600 0.132 0.000 2.644 139 M HA 0.566 5.046 4.480 0.000 0.000 0.304 139 M C -0.571 175.792 176.300 0.105 0.000 1.215 139 M CA -0.662 54.720 55.300 0.137 0.000 0.871 139 M CB 1.917 34.657 32.600 0.233 0.000 1.740 139 M HN 0.590 nan 8.290 nan 0.000 0.464 140 A N 2.301 125.163 122.820 0.069 0.000 2.276 140 A HA 0.540 4.860 4.320 0.000 0.000 0.316 140 A C -0.170 177.449 177.584 0.058 0.000 1.229 140 A CA -0.687 51.383 52.037 0.054 0.000 0.851 140 A CB 0.386 19.403 19.000 0.028 0.000 1.165 140 A HN 0.737 nan 8.150 nan 0.000 0.513 141 K N 2.569 123.005 120.400 0.061 0.000 2.326 141 K HA 0.150 4.470 4.320 0.000 0.000 0.275 141 K C -0.737 175.873 176.600 0.017 0.000 1.018 141 K CA -0.418 55.893 56.287 0.039 0.000 0.962 141 K CB 0.594 33.121 32.500 0.046 0.000 0.953 141 K HN 0.611 nan 8.250 nan 0.000 0.475 142 N N 3.625 122.307 118.700 -0.030 0.000 2.500 142 N HA 0.121 4.861 4.740 0.000 0.000 0.236 142 N C -0.747 174.647 175.510 -0.194 0.000 1.022 142 N CA -0.019 52.979 53.050 -0.088 0.000 0.935 142 N CB 1.003 39.436 38.487 -0.090 0.000 1.147 142 N HN 0.501 nan 8.380 nan 0.000 0.512 143 E N 0.438 120.510 120.200 -0.214 0.000 2.312 143 E HA 0.481 4.831 4.350 0.000 0.000 0.267 143 E C -0.734 175.439 176.600 -0.711 0.000 0.894 143 E CA -0.955 55.193 56.400 -0.421 0.000 0.773 143 E CB 2.570 32.094 29.700 -0.293 0.000 1.241 143 E HN 0.065 nan 8.360 nan 0.000 0.432 144 V N 3.058 122.382 119.914 -0.983 0.000 2.435 144 V HA 0.498 4.618 4.120 0.000 0.000 0.290 144 V C -0.814 174.595 176.094 -1.142 0.000 1.030 144 V CA -0.368 61.372 62.300 -0.934 0.000 0.881 144 V CB 0.193 31.592 31.823 -0.707 0.000 0.983 144 V HN 0.515 nan 8.190 nan 0.000 0.445 145 F N 2.170 121.762 119.950 -0.596 0.000 2.706 145 F HA 0.648 5.175 4.527 0.000 0.000 0.328 145 F C 0.083 175.658 175.800 -0.376 0.000 1.123 145 F CA -0.786 56.936 58.000 -0.463 0.000 0.978 145 F CB 1.298 40.032 39.000 -0.443 0.000 1.404 145 F HN 0.522 nan 8.300 nan 0.000 0.497 146 C N 2.337 121.722 119.300 0.142 0.000 2.376 146 C HA 0.799 5.259 4.460 0.000 0.000 0.335 146 C C -0.003 175.207 174.990 0.367 0.000 1.229 146 C CA -0.730 58.418 59.018 0.217 0.000 1.867 146 C CB 0.231 28.056 27.740 0.142 0.000 2.319 146 C HN 0.730 nan 8.230 nan 0.000 0.515 147 V N 5.654 125.810 119.914 0.405 0.000 2.872 147 V HA 0.349 4.469 4.120 0.000 0.000 0.307 147 V C -0.232 175.953 176.094 0.151 0.000 1.072 147 V CA 0.380 62.848 62.300 0.280 0.000 1.148 147 V CB 0.273 32.180 31.823 0.140 0.000 0.954 147 V HN 0.982 nan 8.190 nan 0.000 0.490 155 K N 2.232 122.647 120.400 0.024 0.000 2.182 155 K HA 0.438 4.758 4.320 0.000 0.000 0.262 155 K C -2.444 174.178 176.600 0.038 0.000 0.957 155 K CA -1.978 54.298 56.287 -0.019 0.000 0.842 155 K CB 1.333 33.725 32.500 -0.180 0.000 1.099 155 K HN 0.183 nan 8.250 nan 0.000 0.438 156 P HA -0.076 nan 4.420 nan 0.000 0.266 156 P C -0.711 176.627 177.300 0.063 0.000 1.195 156 P CA -0.061 63.056 63.100 0.027 0.000 0.768 156 P CB 0.446 32.148 31.700 0.005 0.000 0.838 157 A N 3.837 126.704 122.820 0.078 0.000 2.561 157 A HA -0.008 4.312 4.320 0.000 0.000 0.234 157 A C 0.682 178.312 177.584 0.077 0.000 1.055 157 A CA 0.359 52.454 52.037 0.096 0.000 0.756 157 A CB -0.270 18.771 19.000 0.068 0.000 0.986 157 A HN 0.517 nan 8.150 nan 0.000 0.505 158 R N 0.119 120.681 120.500 0.103 0.000 2.577 158 R HA 0.490 4.830 4.340 0.000 0.000 0.269 158 R C -0.973 175.378 176.300 0.086 0.000 1.084 158 R CA -0.558 55.601 56.100 0.098 0.000 1.163 158 R CB 0.373 30.748 30.300 0.126 0.000 1.100 158 R HN 0.536 nan 8.270 nan 0.000 0.547 159 L N 2.410 123.689 121.223 0.094 0.000 2.313 159 L HA 0.429 4.769 4.340 0.000 0.000 0.283 159 L C -0.862 176.092 176.870 0.140 0.000 1.013 159 L CA -0.373 54.526 54.840 0.098 0.000 0.816 159 L CB 1.508 43.611 42.059 0.073 0.000 1.236 159 L HN 0.462 nan 8.230 nan 0.000 0.419 160 I N 4.306 124.972 120.570 0.161 0.000 2.404 160 I HA 0.620 4.790 4.170 0.000 0.000 0.293 160 I C -0.954 175.333 176.117 0.283 0.000 0.992 160 I CA -0.311 61.118 61.300 0.215 0.000 1.149 160 I CB 1.706 39.820 38.000 0.190 0.000 1.315 160 I HN 0.243 nan 8.210 nan 0.000 0.446 161 V N 8.728 128.816 119.914 0.291 0.000 2.531 161 V HA 0.610 4.730 4.120 0.000 0.000 0.301 161 V C -0.871 175.409 176.094 0.311 0.000 1.034 161 V CA -0.502 61.934 62.300 0.227 0.000 0.865 161 V CB 1.287 33.214 31.823 0.173 0.000 0.995 161 V HN 0.600 nan 8.190 nan 0.000 0.424 162 F N 4.943 124.941 119.950 0.079 0.000 2.641 162 F HA 0.922 5.449 4.527 0.000 0.000 0.308 162 F C -3.126 172.717 175.800 0.072 0.000 1.105 162 F CA -2.501 55.547 58.000 0.080 0.000 0.964 162 F CB 1.650 40.692 39.000 0.071 0.000 1.294 162 F HN 0.313 nan 8.300 nan 0.000 0.442 163 P HA 0.195 nan 4.420 nan 0.000 0.282 163 P C -1.047 176.368 177.300 0.192 0.000 1.287 163 P CA -0.152 63.005 63.100 0.094 0.000 0.792 163 P CB 1.124 32.895 31.700 0.119 0.000 1.163 164 D N -0.933 119.562 120.400 0.159 0.000 2.400 164 D HA -0.042 4.598 4.640 0.000 0.000 0.238 164 D C 1.390 177.833 176.300 0.239 0.000 1.157 164 D CA -0.286 53.841 54.000 0.212 0.000 0.889 164 D CB 0.283 41.248 40.800 0.275 0.000 1.199 164 D HN 0.114 nan 8.370 nan 0.000 0.436 165 L N 3.711 125.063 121.223 0.215 0.000 2.021 165 L HA -0.090 4.250 4.340 0.000 0.000 0.215 165 L C 2.055 179.070 176.870 0.242 0.000 1.074 165 L CA 2.712 57.667 54.840 0.192 0.000 0.760 165 L CB -1.176 40.959 42.059 0.127 0.000 0.889 165 L HN 0.665 nan 8.230 nan 0.000 0.433 166 G N -1.282 107.723 108.800 0.340 0.000 2.442 166 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 166 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 166 G C 1.542 176.543 174.900 0.169 0.000 1.141 166 G CA 1.109 46.401 45.100 0.320 0.000 0.763 166 G HN 0.385 nan 8.290 nan 0.000 0.554 167 V N 0.792 120.809 119.914 0.172 0.000 2.343 167 V HA -0.176 3.944 4.120 0.000 0.000 0.247 167 V C 2.941 179.118 176.094 0.140 0.000 1.051 167 V CA 1.990 64.368 62.300 0.129 0.000 1.036 167 V CB -0.448 31.447 31.823 0.119 0.000 0.654 167 V HN 0.360 nan 8.190 nan 0.000 0.451 168 R N -0.278 120.315 120.500 0.155 0.000 2.081 168 R HA -0.108 4.232 4.340 0.000 0.000 0.235 168 R C 2.208 178.574 176.300 0.109 0.000 1.131 168 R CA 1.416 57.601 56.100 0.142 0.000 0.960 168 R CB -0.662 29.718 30.300 0.133 0.000 0.856 168 R HN 0.417 nan 8.270 nan 0.000 0.436 169 V N 0.502 120.472 119.914 0.093 0.000 2.515 169 V HA -0.261 3.859 4.120 0.000 0.000 0.250 169 V C 2.403 178.520 176.094 0.038 0.000 1.058 169 V CA 1.393 63.716 62.300 0.039 0.000 1.064 169 V CB -0.411 31.426 31.823 0.023 0.000 0.675 169 V HN 0.453 nan 8.190 nan 0.000 0.461 170 C N -0.358 119.010 119.300 0.113 0.000 2.450 170 C HA -0.092 4.368 4.460 0.000 0.000 0.279 170 C C 2.643 177.800 174.990 0.279 0.000 1.335 170 C CA 0.578 59.744 59.018 0.246 0.000 1.749 170 C CB -0.822 27.126 27.740 0.346 0.000 1.963 170 C HN 0.608 nan 8.230 nan 0.000 0.501 171 E N 0.932 121.251 120.200 0.197 0.000 2.085 171 E HA -0.227 4.123 4.350 0.000 0.000 0.194 171 E C 2.130 178.841 176.600 0.184 0.000 0.994 171 E CA 1.249 57.773 56.400 0.207 0.000 0.801 171 E CB -0.083 29.748 29.700 0.218 0.000 0.743 171 E HN 0.635 nan 8.360 nan 0.000 0.453 172 K N 0.063 120.540 120.400 0.129 0.000 2.097 172 K HA -0.114 4.206 4.320 0.000 0.000 0.206 172 K C 2.140 178.781 176.600 0.068 0.000 1.049 172 K CA 1.246 57.594 56.287 0.101 0.000 0.933 172 K CB -0.102 32.396 32.500 -0.003 0.000 0.717 172 K HN 0.120 nan 8.250 nan 0.000 0.442 173 M N 0.534 120.134 119.600 0.001 0.000 2.067 173 M HA -0.162 4.318 4.480 0.000 0.000 0.260 173 M C 2.484 178.820 176.300 0.060 0.000 1.069 173 M CA 1.824 57.059 55.300 -0.108 0.000 1.117 173 M CB -0.376 31.929 32.600 -0.491 0.000 1.334 173 M HN 0.213 nan 8.290 nan 0.000 0.407 174 A N -0.348 122.617 122.820 0.243 0.000 1.930 174 A HA -0.050 4.270 4.320 0.000 0.000 0.217 174 A C 1.926 179.590 177.584 0.135 0.000 1.175 174 A CA 1.537 53.739 52.037 0.275 0.000 0.627 174 A CB -0.390 18.793 19.000 0.305 0.000 0.815 174 A HN 0.517 nan 8.150 nan 0.000 0.443 175 L N -3.970 117.323 121.223 0.117 0.000 3.076 175 L HA 0.181 4.521 4.340 0.000 0.000 0.271 175 L C 1.899 178.796 176.870 0.045 0.000 1.152 175 L CA 0.087 54.944 54.840 0.028 0.000 0.996 175 L CB -0.027 42.025 42.059 -0.011 0.000 1.453 175 L HN 0.414 nan 8.230 nan 0.000 0.571 176 Y N 1.666 121.974 120.300 0.013 0.000 2.151 176 Y HA -0.361 4.189 4.550 0.000 0.000 0.284 176 Y C 2.188 178.114 175.900 0.043 0.000 1.166 176 Y CA 2.372 60.496 58.100 0.041 0.000 1.163 176 Y CB 0.081 38.553 38.460 0.020 0.000 0.974 176 Y HN 0.230 nan 8.280 nan 0.000 0.511 177 D N -0.909 119.549 120.400 0.098 0.000 2.144 177 D HA -0.154 4.486 4.640 0.000 0.000 0.200 177 D C 2.228 178.480 176.300 -0.081 0.000 0.978 177 D CA 1.315 55.322 54.000 0.010 0.000 0.833 177 D CB -0.213 40.627 40.800 0.068 0.000 0.961 177 D HN 0.253 nan 8.370 nan 0.000 0.470 178 V N 0.563 120.424 119.914 -0.087 0.000 2.233 178 V HA -0.246 3.874 4.120 0.000 0.000 0.247 178 V C 2.715 178.699 176.094 -0.183 0.000 1.050 178 V CA 1.944 64.160 62.300 -0.140 0.000 1.010 178 V CB -0.757 30.931 31.823 -0.223 0.000 0.637 178 V HN 0.340 nan 8.190 nan 0.000 0.444 179 V N -2.194 117.594 119.914 -0.210 0.000 2.759 179 V HA -0.115 4.005 4.120 0.000 0.000 0.256 179 V C 2.053 178.001 176.094 -0.243 0.000 1.080 179 V CA 2.161 64.333 62.300 -0.213 0.000 1.101 179 V CB -0.452 31.274 31.823 -0.162 0.000 0.698 179 V HN 0.478 nan 8.190 nan 0.000 0.477 180 S N 0.089 115.639 115.700 -0.249 0.000 2.439 180 S HA -0.010 4.460 4.470 0.000 0.000 0.224 180 S C 1.897 176.404 174.600 -0.156 0.000 1.029 180 S CA 1.476 59.548 58.200 -0.214 0.000 0.946 180 S CB 0.010 63.045 63.200 -0.276 0.000 0.797 180 S HN 0.735 nan 8.310 nan 0.000 0.504 181 T N 1.681 116.144 114.554 -0.153 0.000 3.038 181 T HA 0.296 4.646 4.350 0.000 0.000 0.244 181 T C 1.669 176.277 174.700 -0.153 0.000 1.016 181 T CA -0.049 61.978 62.100 -0.120 0.000 1.098 181 T CB -0.076 68.746 68.868 -0.076 0.000 0.954 181 T HN 0.198 nan 8.240 nan 0.000 0.469 182 L N 1.896 123.020 121.223 -0.165 0.000 2.027 182 L HA 0.035 4.375 4.340 0.000 0.000 0.206 182 L C -1.037 175.678 176.870 -0.259 0.000 1.074 182 L CA 1.382 56.129 54.840 -0.155 0.000 0.745 182 L CB -0.828 41.185 42.059 -0.077 0.000 0.898 182 L HN 0.114 nan 8.230 nan 0.000 0.433 183 P HA -0.226 nan 4.420 nan 0.000 0.215 183 P C 1.337 178.213 177.300 -0.706 0.000 1.153 183 P CA 1.319 64.000 63.100 -0.698 0.000 0.853 183 P CB -0.162 30.788 31.700 -1.249 0.000 0.788 184 Q N -0.087 119.365 119.800 -0.581 0.000 2.224 184 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 184 Q C 1.899 177.777 176.000 -0.203 0.000 0.970 184 Q CA 1.271 56.902 55.803 -0.286 0.000 0.865 184 Q CB -0.476 28.190 28.738 -0.120 0.000 0.922 184 Q HN 0.088 nan 8.270 nan 0.000 0.445 185 V N -0.032 119.766 119.914 -0.192 0.000 2.307 185 V HA -0.207 3.913 4.120 0.000 0.000 0.245 185 V C 2.514 178.521 176.094 -0.146 0.000 1.045 185 V CA 1.402 63.622 62.300 -0.133 0.000 1.024 185 V CB -0.597 31.166 31.823 -0.100 0.000 0.651 185 V HN 0.119 nan 8.190 nan 0.000 0.449 186 V N -0.485 119.313 119.914 -0.193 0.000 2.343 186 V HA -0.269 3.851 4.120 0.000 0.000 0.247 186 V C 2.137 178.065 176.094 -0.277 0.000 1.051 186 V CA 2.437 64.615 62.300 -0.204 0.000 1.036 186 V CB -0.492 31.199 31.823 -0.219 0.000 0.654 186 V HN 0.484 nan 8.190 nan 0.000 0.451 187 M N -1.586 117.790 119.600 -0.375 0.000 2.414 187 M HA 0.363 4.843 4.480 0.000 0.000 0.251 187 M C 1.434 177.618 176.300 -0.193 0.000 1.116 187 M CA 0.771 55.783 55.300 -0.481 0.000 1.056 187 M CB 0.463 32.641 32.600 -0.704 0.000 1.388 187 M HN 0.469 nan 8.290 nan 0.000 0.487 188 G N 1.598 110.313 108.800 -0.141 0.000 2.596 188 G HA2 -0.386 3.574 3.960 0.000 0.000 0.295 188 G HA3 -0.386 3.574 3.960 0.000 0.000 0.295 188 G C 0.788 175.644 174.900 -0.073 0.000 1.240 188 G CA 0.766 45.823 45.100 -0.072 0.000 0.985 188 G HN 0.535 nan 8.290 nan 0.000 0.555 189 S N -0.686 114.993 115.700 -0.035 0.000 2.500 189 S HA 0.082 4.552 4.470 0.000 0.000 0.239 189 S C 2.134 176.606 174.600 -0.213 0.000 0.989 189 S CA 1.920 60.047 58.200 -0.123 0.000 0.951 189 S CB -0.075 63.126 63.200 0.001 0.000 0.759 189 S HN 1.035 nan 8.310 nan 0.000 0.523 190 S N 0.294 115.986 115.700 -0.013 0.000 2.561 190 S HA 0.130 4.601 4.470 0.000 0.000 0.225 190 S C 0.073 174.681 174.600 0.012 0.000 0.977 190 S CA -0.092 58.158 58.200 0.084 0.000 0.926 190 S CB -0.374 62.990 63.200 0.274 0.000 0.769 190 S HN 0.730 nan 8.310 nan 0.000 0.533 191 Y N 2.272 122.425 120.300 -0.244 0.000 2.477 191 Y HA 0.509 5.060 4.550 0.000 0.000 0.349 191 Y C 1.205 176.867 175.900 -0.396 0.000 0.977 191 Y CA -1.485 56.438 58.100 -0.295 0.000 1.214 191 Y CB 0.114 38.402 38.460 -0.288 0.000 1.124 191 Y HN 0.042 nan 8.280 nan 0.000 0.521 192 G N 4.355 112.698 108.800 -0.761 0.000 2.432 192 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 192 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 192 G C 0.990 175.384 174.900 -0.844 0.000 1.135 192 G CA 0.407 45.097 45.100 -0.683 0.000 0.767 192 G HN 0.633 nan 8.290 nan 0.000 0.550 193 F N 1.111 120.355 119.950 -1.177 0.000 2.802 193 F HA 0.078 4.605 4.527 0.000 0.000 0.300 193 F C 2.732 178.282 175.800 -0.417 0.000 1.168 193 F CA 0.610 58.063 58.000 -0.912 0.000 1.433 193 F CB -0.062 38.339 39.000 -0.997 0.000 1.115 193 F HN 0.367 nan 8.300 nan 0.000 0.582 194 Q N -0.492 119.038 119.800 -0.449 0.000 2.472 194 Q HA -0.092 4.248 4.340 0.000 0.000 0.208 194 Q C -0.674 175.190 176.000 -0.227 0.000 0.958 194 Q CA 0.763 56.403 55.803 -0.270 0.000 0.932 194 Q CB -0.256 28.244 28.738 -0.396 0.000 1.007 194 Q HN 0.285 nan 8.270 nan 0.000 0.508 195 Y N 1.736 122.057 120.300 0.036 0.000 2.341 195 Y HA 0.301 4.851 4.550 0.000 0.000 0.337 195 Y C 0.461 176.260 175.900 -0.167 0.000 1.014 195 Y CA -1.462 56.605 58.100 -0.055 0.000 1.111 195 Y CB 1.513 39.899 38.460 -0.124 0.000 1.194 195 Y HN 0.086 nan 8.280 nan 0.000 0.462 196 S N 2.869 118.328 115.700 -0.403 0.000 2.584 196 S HA 0.148 4.618 4.470 0.000 0.000 0.270 196 S C -1.946 172.333 174.600 -0.535 0.000 1.346 196 S CA -0.943 56.550 58.200 -1.178 0.000 1.018 196 S CB 1.120 63.727 63.200 -0.987 0.000 0.899 196 S HN 0.445 nan 8.310 nan 0.000 0.542 197 P HA -0.106 nan 4.420 nan 0.000 0.217 197 P C 1.736 178.954 177.300 -0.136 0.000 1.158 197 P CA 1.998 64.976 63.100 -0.203 0.000 0.887 197 P CB -0.527 31.099 31.700 -0.123 0.000 0.792 198 G N -0.706 107.981 108.800 -0.189 0.000 2.422 198 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 198 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 198 G C 1.530 176.362 174.900 -0.114 0.000 1.146 198 G CA 0.604 45.645 45.100 -0.098 0.000 0.769 198 G HN 0.323 nan 8.290 nan 0.000 0.547 199 Q N -0.537 119.170 119.800 -0.156 0.000 2.119 199 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 199 Q C 2.589 178.421 176.000 -0.280 0.000 0.972 199 Q CA 0.939 56.655 55.803 -0.144 0.000 0.847 199 Q CB -0.122 28.600 28.738 -0.026 0.000 0.903 199 Q HN 0.464 nan 8.270 nan 0.000 0.433 200 R N 0.316 120.682 120.500 -0.223 0.000 2.081 200 R HA -0.131 4.209 4.340 0.000 0.000 0.235 200 R C 2.064 178.263 176.300 -0.168 0.000 1.131 200 R CA 1.186 57.138 56.100 -0.247 0.000 0.960 200 R CB -0.111 30.152 30.300 -0.061 0.000 0.856 200 R HN 0.098 nan 8.270 nan 0.000 0.436 201 V N 1.468 121.309 119.914 -0.121 0.000 2.287 201 V HA -0.266 3.854 4.120 0.000 0.000 0.248 201 V C 2.379 178.380 176.094 -0.155 0.000 1.053 201 V CA 2.301 64.529 62.300 -0.121 0.000 1.027 201 V CB -0.650 31.140 31.823 -0.055 0.000 0.646 201 V HN 0.503 nan 8.190 nan 0.000 0.447 202 E N -0.430 119.695 120.200 -0.126 0.000 2.058 202 E HA -0.280 4.070 4.350 0.000 0.000 0.194 202 E C 2.114 178.644 176.600 -0.116 0.000 0.997 202 E CA 1.835 58.170 56.400 -0.107 0.000 0.801 202 E CB -0.199 29.456 29.700 -0.074 0.000 0.746 202 E HN 0.577 nan 8.360 nan 0.000 0.450 203 F N 1.108 120.862 119.950 -0.327 0.000 2.163 203 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 203 F C 1.942 177.611 175.800 -0.218 0.000 1.094 203 F CA 1.014 58.819 58.000 -0.324 0.000 1.290 203 F CB -0.175 38.459 39.000 -0.609 0.000 1.017 203 F HN -0.008 nan 8.300 nan 0.000 0.483 204 L N -0.582 120.508 121.223 -0.223 0.000 1.989 204 L HA -0.262 4.078 4.340 0.000 0.000 0.211 204 L C 2.438 179.149 176.870 -0.264 0.000 1.071 204 L CA 1.469 56.154 54.840 -0.259 0.000 0.749 204 L CB -1.019 40.929 42.059 -0.185 0.000 0.890 204 L HN 0.020 nan 8.230 nan 0.000 0.431 205 V N 0.157 119.903 119.914 -0.281 0.000 2.255 205 V HA -0.300 3.820 4.120 0.000 0.000 0.247 205 V C 2.276 178.275 176.094 -0.159 0.000 1.051 205 V CA 1.984 64.111 62.300 -0.289 0.000 1.018 205 V CB -0.688 30.854 31.823 -0.469 0.000 0.641 205 V HN 0.500 nan 8.190 nan 0.000 0.445 206 N N -0.093 118.498 118.700 -0.182 0.000 2.120 206 N HA -0.145 4.595 4.740 0.000 0.000 0.188 206 N C 1.888 177.289 175.510 -0.181 0.000 1.024 206 N CA 1.991 54.954 53.050 -0.145 0.000 0.852 206 N CB -0.531 37.885 38.487 -0.119 0.000 1.003 206 N HN 0.479 nan 8.380 nan 0.000 0.424 207 T N 0.937 115.296 114.554 -0.326 0.000 2.674 207 T HA -0.160 4.190 4.350 0.000 0.000 0.265 207 T C 1.500 176.106 174.700 -0.156 0.000 1.039 207 T CA 0.746 62.643 62.100 -0.339 0.000 1.150 207 T CB -0.320 68.192 68.868 -0.593 0.000 0.864 207 T HN 0.421 nan 8.240 nan 0.000 0.427 208 W N 2.241 123.376 121.300 -0.276 0.000 2.317 208 W HA -0.174 4.487 4.660 0.000 0.000 0.318 208 W C 1.814 178.245 176.519 -0.147 0.000 1.227 208 W CA 1.499 58.726 57.345 -0.197 0.000 1.269 208 W CB -0.205 29.133 29.460 -0.203 0.000 1.155 208 W HN 0.260 nan 8.180 nan 0.000 0.484 209 K N 0.076 120.489 120.400 0.023 0.000 2.432 209 K HA -0.081 4.239 4.320 0.000 0.000 0.196 209 K C 1.802 178.348 176.600 -0.090 0.000 1.038 209 K CA 1.188 57.458 56.287 -0.028 0.000 0.986 209 K CB -0.207 32.306 32.500 0.023 0.000 0.782 209 K HN 0.029 nan 8.250 nan 0.000 0.485 210 S N 0.620 116.250 115.700 -0.115 0.000 2.671 210 S HA 0.085 4.555 4.470 0.000 0.000 0.220 210 S C 0.121 174.642 174.600 -0.133 0.000 0.951 210 S CA -0.280 57.856 58.200 -0.107 0.000 0.932 210 S CB 0.076 63.219 63.200 -0.095 0.000 0.777 210 S HN -0.054 nan 8.310 nan 0.000 0.508 211 K N 1.487 121.771 120.400 -0.193 0.000 2.244 211 K HA 0.409 4.729 4.320 0.000 0.000 0.260 211 K C 0.196 176.679 176.600 -0.195 0.000 0.951 211 K CA -0.579 55.580 56.287 -0.212 0.000 0.826 211 K CB 1.763 34.076 32.500 -0.312 0.000 1.108 211 K HN 0.028 nan 8.250 nan 0.000 0.433 212 K N 1.347 121.664 120.400 -0.138 0.000 2.001 212 K HA -0.189 4.131 4.320 0.000 0.000 0.214 212 K C -0.052 176.471 176.600 -0.128 0.000 1.050 212 K CA 1.835 58.058 56.287 -0.107 0.000 0.934 212 K CB -0.068 32.386 32.500 -0.076 0.000 0.718 212 K HN 0.553 nan 8.250 nan 0.000 0.443 213 N N 1.048 119.662 118.700 -0.142 0.000 2.623 213 N HA 0.208 4.948 4.740 0.000 0.000 0.256 213 N C -2.849 172.528 175.510 -0.221 0.000 1.045 213 N CA -1.470 51.495 53.050 -0.143 0.000 0.863 213 N CB 1.471 39.912 38.487 -0.075 0.000 1.182 213 N HN -0.007 nan 8.380 nan 0.000 0.523 214 P HA 0.109 nan 4.420 nan 0.000 0.275 214 P C -0.722 176.254 177.300 -0.541 0.000 1.228 214 P CA -0.268 62.363 63.100 -0.782 0.000 0.786 214 P CB 1.027 31.620 31.700 -1.845 0.000 0.927 215 M N 2.068 121.414 119.600 -0.423 0.000 2.378 215 M HA 0.607 5.087 4.480 0.000 0.000 0.289 215 M C -1.247 174.998 176.300 -0.091 0.000 1.136 215 M CA -0.280 54.888 55.300 -0.220 0.000 0.917 215 M CB 2.456 34.988 32.600 -0.114 0.000 1.669 215 M HN 0.555 nan 8.290 nan 0.000 0.461 216 G N 3.616 112.455 108.800 0.066 0.000 2.605 216 G HA2 0.874 4.834 3.960 0.000 0.000 0.296 216 G HA3 0.874 4.834 3.960 0.000 0.000 0.296 216 G C -1.947 173.022 174.900 0.116 0.000 1.304 216 G CA -0.647 44.511 45.100 0.097 0.000 0.941 216 G HN 0.825 nan 8.290 nan 0.000 0.475 217 F N -0.465 119.448 119.950 -0.062 0.000 2.650 217 F HA 0.695 5.222 4.527 -0.000 0.000 0.310 217 F C -0.224 175.567 175.800 -0.015 0.000 1.112 217 F CA -1.384 56.582 58.000 -0.058 0.000 0.986 217 F CB 1.064 40.013 39.000 -0.086 0.000 1.285 217 F HN 0.613 nan 8.300 nan 0.000 0.440 218 S N 1.673 117.454 115.700 0.135 0.000 2.610 218 S HA 0.546 5.016 4.470 0.000 0.000 0.273 218 S C -1.392 173.408 174.600 0.333 0.000 1.274 218 S CA -0.541 57.725 58.200 0.110 0.000 1.023 218 S CB 1.490 64.731 63.200 0.069 0.000 0.962 218 S HN 0.805 nan 8.310 nan 0.000 0.523 219 Y N 1.249 121.659 120.300 0.184 0.000 2.338 219 Y HA 0.400 4.950 4.550 0.000 0.000 0.328 219 Y C -0.924 175.093 175.900 0.194 0.000 0.965 219 Y CA -0.952 57.317 58.100 0.282 0.000 1.208 219 Y CB 1.205 39.927 38.460 0.437 0.000 1.132 219 Y HN 0.859 nan 8.280 nan 0.000 0.469 220 D N 4.272 124.543 120.400 -0.214 0.000 2.396 220 D HA 0.216 4.856 4.640 0.000 0.000 0.225 220 D C -0.582 175.603 176.300 -0.191 0.000 1.121 220 D CA -0.066 53.867 54.000 -0.112 0.000 0.853 220 D CB 0.955 41.714 40.800 -0.068 0.000 1.043 220 D HN 0.438 nan 8.370 nan 0.000 0.500 221 T N 3.417 118.009 114.554 0.064 0.000 2.901 221 T HA 0.084 4.434 4.350 0.000 0.000 0.301 221 T C 0.474 175.259 174.700 0.142 0.000 1.012 221 T CA -0.377 61.834 62.100 0.184 0.000 1.135 221 T CB 0.545 69.716 68.868 0.506 0.000 0.936 221 T HN 0.362 nan 8.240 nan 0.000 0.539 222 R N 2.264 122.821 120.500 0.096 0.000 2.357 222 R HA 0.229 4.569 4.340 0.000 0.000 0.330 222 R C -0.449 175.965 176.300 0.189 0.000 1.102 222 R CA -0.296 55.861 56.100 0.095 0.000 0.974 222 R CB -1.159 29.152 30.300 0.018 0.000 1.002 222 R HN 0.857 nan 8.270 nan 0.000 0.463 223 C N 5.027 124.463 119.300 0.227 0.000 4.234 223 C HA -0.147 4.313 4.460 0.000 0.000 0.308 223 C C 1.124 176.304 174.990 0.316 0.000 1.286 223 C CA 0.088 59.276 59.018 0.284 0.000 2.102 223 C CB -3.154 24.796 27.740 0.350 0.000 1.311 223 C HN 1.046 nan 8.230 nan 0.000 0.689 224 F N 1.691 121.751 119.950 0.182 0.000 2.115 224 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 224 F C 1.951 177.850 175.800 0.164 0.000 1.092 224 F CA 2.513 60.619 58.000 0.177 0.000 1.245 224 F CB 0.014 39.110 39.000 0.159 0.000 0.995 224 F HN 0.486 nan 8.300 nan 0.000 0.481 225 D N -0.434 120.155 120.400 0.316 0.000 2.133 225 D HA -0.191 4.449 4.640 0.000 0.000 0.192 225 D C 2.449 178.788 176.300 0.064 0.000 1.001 225 D CA 1.858 55.979 54.000 0.202 0.000 0.844 225 D CB -0.532 40.406 40.800 0.229 0.000 0.944 225 D HN 0.223 nan 8.370 nan 0.000 0.447 226 S N -1.012 114.743 115.700 0.093 0.000 2.481 226 S HA -0.086 4.384 4.470 0.000 0.000 0.231 226 S C 1.910 176.455 174.600 -0.092 0.000 0.996 226 S CA 1.323 59.493 58.200 -0.049 0.000 0.942 226 S CB -0.123 63.033 63.200 -0.072 0.000 0.768 226 S HN 0.525 nan 8.310 nan 0.000 0.520 227 T N -1.014 113.545 114.554 0.009 0.000 3.057 227 T HA 0.180 4.530 4.350 0.000 0.000 0.254 227 T C 0.581 175.205 174.700 -0.126 0.000 1.094 227 T CA -0.072 62.046 62.100 0.030 0.000 1.088 227 T CB -0.305 68.576 68.868 0.021 0.000 0.934 227 T HN 0.007 nan 8.240 nan 0.000 0.497 228 V N 4.277 124.060 119.914 -0.219 0.000 2.450 228 V HA 0.288 4.408 4.120 0.000 0.000 0.281 228 V C 1.155 177.186 176.094 -0.105 0.000 1.019 228 V CA -0.027 62.164 62.300 -0.182 0.000 1.062 228 V CB -0.169 31.566 31.823 -0.146 0.000 0.979 228 V HN 0.736 nan 8.190 nan 0.000 0.477 229 T N 0.799 115.311 114.554 -0.071 0.000 2.927 229 T HA 0.310 4.660 4.350 0.000 0.000 0.281 229 T C 1.076 175.754 174.700 -0.036 0.000 0.998 229 T CA -0.258 61.810 62.100 -0.054 0.000 1.019 229 T CB 1.511 70.356 68.868 -0.038 0.000 1.061 229 T HN 0.713 nan 8.240 nan 0.000 0.518 230 E N 0.816 120.997 120.200 -0.032 0.000 2.114 230 E HA -0.340 4.010 4.350 0.000 0.000 0.199 230 E C 1.883 178.482 176.600 -0.002 0.000 1.008 230 E CA 1.968 58.361 56.400 -0.012 0.000 0.810 230 E CB -0.272 29.422 29.700 -0.010 0.000 0.739 230 E HN 0.789 nan 8.360 nan 0.000 0.456 231 N N 0.550 119.245 118.700 -0.008 0.000 2.036 231 N HA -0.210 4.530 4.740 0.000 0.000 0.195 231 N C 1.469 176.989 175.510 0.016 0.000 1.037 231 N CA 2.177 55.228 53.050 0.001 0.000 0.855 231 N CB -0.170 38.310 38.487 -0.012 0.000 1.033 231 N HN 0.157 nan 8.380 nan 0.000 0.423 232 D N -0.036 120.373 120.400 0.015 0.000 2.133 232 D HA -0.151 4.489 4.640 0.000 0.000 0.195 232 D C 1.939 178.244 176.300 0.009 0.000 0.997 232 D CA 1.088 55.105 54.000 0.029 0.000 0.840 232 D CB -0.301 40.506 40.800 0.013 0.000 0.947 232 D HN 0.469 nan 8.370 nan 0.000 0.452 233 I N 0.379 120.954 120.570 0.008 0.000 2.353 233 I HA -0.164 4.006 4.170 0.000 0.000 0.248 233 I C 2.450 178.572 176.117 0.008 0.000 1.119 233 I CA 0.811 62.122 61.300 0.018 0.000 1.417 233 I CB -0.035 37.996 38.000 0.053 0.000 1.078 233 I HN -0.108 nan 8.210 nan 0.000 0.421 234 R N -0.047 120.458 120.500 0.008 0.000 2.090 234 R HA -0.069 4.271 4.340 0.000 0.000 0.228 234 R C 2.344 178.623 176.300 -0.036 0.000 1.110 234 R CA 0.971 57.070 56.100 -0.001 0.000 0.973 234 R CB -0.410 29.894 30.300 0.007 0.000 0.869 234 R HN 0.197 nan 8.270 nan 0.000 0.440 235 V N 1.782 121.678 119.914 -0.031 0.000 2.307 235 V HA -0.255 3.865 4.120 0.000 0.000 0.245 235 V C 2.500 178.509 176.094 -0.141 0.000 1.045 235 V CA 2.077 64.349 62.300 -0.047 0.000 1.024 235 V CB -0.486 31.347 31.823 0.017 0.000 0.651 235 V HN 0.442 nan 8.190 nan 0.000 0.449 236 E N 0.108 120.198 120.200 -0.184 0.000 2.118 236 E HA -0.311 4.039 4.350 0.000 0.000 0.195 236 E C 2.172 178.320 176.600 -0.753 0.000 0.992 236 E CA 1.819 57.983 56.400 -0.393 0.000 0.804 236 E CB -0.240 29.293 29.700 -0.279 0.000 0.741 236 E HN 0.723 nan 8.360 nan 0.000 0.458 237 E N 0.561 120.512 120.200 -0.415 0.000 2.072 237 E HA -0.155 4.195 4.350 0.000 0.000 0.191 237 E C 2.190 178.695 176.600 -0.157 0.000 0.985 237 E CA 1.459 57.701 56.400 -0.263 0.000 0.801 237 E CB -0.054 29.657 29.700 0.018 0.000 0.750 237 E HN 0.382 nan 8.360 nan 0.000 0.452 238 S N 0.286 115.913 115.700 -0.122 0.000 2.442 238 S HA -0.115 4.355 4.470 0.000 0.000 0.236 238 S C 2.042 176.599 174.600 -0.072 0.000 1.007 238 S CA 0.718 58.881 58.200 -0.062 0.000 0.965 238 S CB -0.486 62.687 63.200 -0.046 0.000 0.773 238 S HN 0.267 nan 8.310 nan 0.000 0.504 239 I N 0.201 120.678 120.570 -0.156 0.000 2.202 239 I HA -0.140 4.030 4.170 0.000 0.000 0.242 239 I C 2.328 178.442 176.117 -0.006 0.000 1.091 239 I CA 1.327 62.554 61.300 -0.121 0.000 1.368 239 I CB -0.524 37.362 38.000 -0.189 0.000 1.058 239 I HN 0.206 nan 8.210 nan 0.000 0.410 240 Y N 1.065 121.360 120.300 -0.009 0.000 2.165 240 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 240 Y C 2.639 178.542 175.900 0.005 0.000 1.155 240 Y CA 0.742 58.841 58.100 -0.002 0.000 1.164 240 Y CB -1.132 37.341 38.460 0.021 0.000 0.978 240 Y HN 0.257 nan 8.280 nan 0.000 0.513 241 Q N -1.178 118.719 119.800 0.162 0.000 2.437 241 Q HA -0.115 4.225 4.340 0.000 0.000 0.210 241 Q C 2.319 178.354 176.000 0.058 0.000 0.972 241 Q CA 0.852 56.712 55.803 0.096 0.000 0.903 241 Q CB -0.759 28.018 28.738 0.065 0.000 0.967 241 Q HN 0.528 nan 8.270 nan 0.000 0.486 242 C N 0.177 119.506 119.300 0.048 0.000 2.435 242 C HA -0.052 4.408 4.460 0.000 0.000 0.279 242 C C 1.641 176.648 174.990 0.029 0.000 1.321 242 C CA -0.641 58.392 59.018 0.026 0.000 1.752 242 C CB -0.641 27.105 27.740 0.010 0.000 1.959 242 C HN 0.428 nan 8.230 nan 0.000 0.500 243 C N 2.049 121.375 119.300 0.043 0.000 2.741 243 C HA 0.062 4.522 4.460 0.000 0.000 0.403 243 C C 0.592 175.599 174.990 0.029 0.000 1.282 243 C CA -0.196 58.841 59.018 0.032 0.000 2.053 243 C CB -0.417 27.346 27.740 0.039 0.000 2.731 243 C HN 0.509 nan 8.230 nan 0.000 0.680 244 D N 1.724 122.136 120.400 0.020 0.000 2.346 244 D HA 0.409 5.049 4.640 0.000 0.000 0.260 244 D C -0.538 175.778 176.300 0.026 0.000 1.252 244 D CA 0.478 54.490 54.000 0.020 0.000 0.895 244 D CB -0.005 40.803 40.800 0.014 0.000 1.097 244 D HN 0.381 nan 8.370 nan 0.000 0.489 245 L N 2.035 123.278 121.223 0.032 0.000 2.371 245 L HA 0.616 4.956 4.340 0.000 0.000 0.262 245 L C 0.266 177.162 176.870 0.042 0.000 1.006 245 L CA -1.430 53.434 54.840 0.040 0.000 0.818 245 L CB 1.856 43.945 42.059 0.050 0.000 1.354 245 L HN 0.329 nan 8.230 nan 0.000 0.415 246 A N 2.008 124.858 122.820 0.051 0.000 2.511 246 A HA 0.275 4.595 4.320 0.000 0.000 0.242 246 A C -1.797 175.824 177.584 0.061 0.000 1.069 246 A CA -0.740 51.331 52.037 0.057 0.000 0.763 246 A CB -0.198 18.845 19.000 0.071 0.000 1.001 246 A HN 0.622 nan 8.150 nan 0.000 0.498 247 P HA -0.189 nan 4.420 nan 0.000 0.216 247 P C 1.123 178.451 177.300 0.047 0.000 1.150 247 P CA 1.589 64.713 63.100 0.041 0.000 0.843 247 P CB 0.184 31.904 31.700 0.033 0.000 0.787 248 E N -0.911 119.338 120.200 0.082 0.000 2.150 248 E HA -0.124 4.226 4.350 0.000 0.000 0.193 248 E C 2.002 178.679 176.600 0.128 0.000 0.985 248 E CA 1.031 57.500 56.400 0.115 0.000 0.814 248 E CB -0.354 29.488 29.700 0.236 0.000 0.752 248 E HN 0.177 nan 8.360 nan 0.000 0.466 249 A N 1.382 124.291 122.820 0.149 0.000 1.929 249 A HA -0.145 4.175 4.320 0.000 0.000 0.216 249 A C 2.029 179.656 177.584 0.071 0.000 1.176 249 A CA 0.857 52.980 52.037 0.145 0.000 0.628 249 A CB -0.244 18.835 19.000 0.131 0.000 0.816 249 A HN 0.080 nan 8.150 nan 0.000 0.444 250 R N -0.898 119.632 120.500 0.051 0.000 2.073 250 R HA -0.191 4.150 4.340 0.000 0.000 0.234 250 R C 2.477 178.779 176.300 0.003 0.000 1.134 250 R CA 1.710 57.831 56.100 0.036 0.000 0.952 250 R CB -0.340 29.977 30.300 0.030 0.000 0.850 250 R HN 0.623 nan 8.270 nan 0.000 0.433 251 Q N 0.941 120.723 119.800 -0.030 0.000 2.050 251 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 251 Q C 1.982 177.898 176.000 -0.140 0.000 0.980 251 Q CA 2.120 57.874 55.803 -0.081 0.000 0.840 251 Q CB -0.310 28.367 28.738 -0.100 0.000 0.898 251 Q HN 0.329 nan 8.270 nan 0.000 0.424 252 A N 0.122 122.821 122.820 -0.201 0.000 1.933 252 A HA -0.121 4.199 4.320 0.000 0.000 0.218 252 A C 2.160 179.662 177.584 -0.137 0.000 1.175 252 A CA 1.483 53.332 52.037 -0.312 0.000 0.628 252 A CB -0.743 17.942 19.000 -0.524 0.000 0.814 252 A HN 0.492 nan 8.150 nan 0.000 0.444 253 I N -0.622 119.934 120.570 -0.024 0.000 2.286 253 I HA -0.244 3.926 4.170 0.000 0.000 0.248 253 I C 2.531 178.677 176.117 0.048 0.000 1.115 253 I CA 1.761 63.097 61.300 0.060 0.000 1.392 253 I CB -0.180 37.893 38.000 0.122 0.000 1.065 253 I HN 0.371 nan 8.210 nan 0.000 0.418 254 K N 0.426 120.830 120.400 0.006 0.000 2.103 254 K HA -0.178 4.142 4.320 0.000 0.000 0.204 254 K C 2.363 178.936 176.600 -0.044 0.000 1.052 254 K CA 1.600 57.887 56.287 -0.000 0.000 0.945 254 K CB -0.037 32.456 32.500 -0.011 0.000 0.722 254 K HN 0.164 nan 8.250 nan 0.000 0.443 255 S N 0.854 116.498 115.700 -0.093 0.000 2.345 255 S HA -0.092 4.378 4.470 0.000 0.000 0.220 255 S C 2.020 176.526 174.600 -0.157 0.000 1.031 255 S CA 0.942 59.067 58.200 -0.124 0.000 0.996 255 S CB -0.301 62.798 63.200 -0.170 0.000 0.882 255 S HN 0.368 nan 8.310 nan 0.000 0.445 256 L N 0.848 121.946 121.223 -0.208 0.000 2.079 256 L HA -0.114 4.226 4.340 0.000 0.000 0.210 256 L C 2.801 179.381 176.870 -0.483 0.000 1.081 256 L CA 1.652 56.258 54.840 -0.390 0.000 0.752 256 L CB -0.938 40.855 42.059 -0.443 0.000 0.896 256 L HN 0.387 nan 8.230 nan 0.000 0.433 257 T N -1.072 113.375 114.554 -0.177 0.000 2.777 257 T HA -0.134 4.216 4.350 0.000 0.000 0.266 257 T C 1.745 176.440 174.700 -0.007 0.000 1.040 257 T CA 1.097 63.212 62.100 0.024 0.000 1.141 257 T CB -0.053 68.908 68.868 0.155 0.000 0.868 257 T HN 0.323 nan 8.240 nan 0.000 0.444 258 E N 1.041 121.219 120.200 -0.037 0.000 2.152 258 E HA 0.003 4.353 4.350 0.000 0.000 0.192 258 E C 2.218 178.797 176.600 -0.034 0.000 0.983 258 E CA 0.797 57.184 56.400 -0.022 0.000 0.818 258 E CB -0.043 29.642 29.700 -0.024 0.000 0.758 258 E HN 0.469 nan 8.360 nan 0.000 0.467 259 R N -0.635 119.817 120.500 -0.081 0.000 2.254 259 R HA 0.159 4.499 4.340 0.000 0.000 0.193 259 R C 1.720 177.966 176.300 -0.090 0.000 0.929 259 R CA 0.102 56.159 56.100 -0.073 0.000 1.038 259 R CB 0.373 30.622 30.300 -0.085 0.000 1.009 259 R HN 0.013 nan 8.270 nan 0.000 0.512 260 L N -1.910 119.221 121.223 -0.153 0.000 2.738 260 L HA 0.202 4.542 4.340 0.000 0.000 0.175 260 L C 1.264 178.144 176.870 0.016 0.000 1.125 260 L CA 0.821 55.582 54.840 -0.133 0.000 0.857 260 L CB -0.250 41.645 42.059 -0.273 0.000 1.300 260 L HN -0.121 nan 8.230 nan 0.000 0.499 261 Y N 0.213 120.528 120.300 0.024 0.000 2.242 261 Y HA -0.039 4.511 4.550 -0.000 0.000 0.291 261 Y C 2.565 178.468 175.900 0.006 0.000 1.137 261 Y CA 1.209 59.329 58.100 0.034 0.000 1.181 261 Y CB -0.784 37.718 38.460 0.071 0.000 0.989 261 Y HN 0.142 nan 8.280 nan 0.000 0.527 262 I N -1.197 119.458 120.570 0.141 0.000 2.500 262 I HA 0.039 4.209 4.170 0.000 0.000 0.252 262 I C 1.174 177.300 176.117 0.015 0.000 1.142 262 I CA 1.102 62.442 61.300 0.067 0.000 1.451 262 I CB -0.168 37.864 38.000 0.054 0.000 1.093 262 I HN 0.278 nan 8.210 nan 0.000 0.430 263 G N -0.845 107.946 108.800 -0.015 0.000 2.315 263 G HA2 0.486 4.447 3.960 0.000 0.000 0.294 263 G HA3 0.486 4.447 3.960 0.000 0.000 0.294 263 G C -1.028 173.730 174.900 -0.236 0.000 1.300 263 G CA -0.076 44.948 45.100 -0.127 0.000 0.843 263 G HN 0.375 nan 8.290 nan 0.000 0.527 264 G N -0.903 107.476 108.800 -0.702 0.000 2.350 264 G HA2 0.621 4.581 3.960 0.000 0.000 0.305 264 G HA3 0.621 4.581 3.960 0.000 0.000 0.305 264 G C -3.429 170.952 174.900 -0.865 0.000 1.479 264 G CA 0.039 44.764 45.100 -0.626 0.000 0.949 264 G HN 0.767 nan 8.290 nan 0.000 0.651 265 P HA 0.393 nan 4.420 nan 0.000 0.269 265 P C -0.300 176.926 177.300 -0.124 0.000 1.215 265 P CA -0.014 63.007 63.100 -0.133 0.000 0.780 265 P CB 0.906 32.625 31.700 0.031 0.000 0.898 266 L N 1.941 123.138 121.223 -0.044 0.000 2.334 266 L HA 0.543 4.883 4.340 0.000 0.000 0.276 266 L C 0.376 177.258 176.870 0.021 0.000 1.014 266 L CA -0.257 54.584 54.840 0.001 0.000 0.815 266 L CB 1.819 43.931 42.059 0.088 0.000 1.268 266 L HN 0.299 nan 8.230 nan 0.000 0.428 267 T N 0.897 115.443 114.554 -0.014 0.000 2.937 267 T HA 0.274 4.624 4.350 0.000 0.000 0.297 267 T C -0.390 174.290 174.700 -0.033 0.000 0.991 267 T CA -0.938 61.150 62.100 -0.020 0.000 0.990 267 T CB 1.408 70.247 68.868 -0.047 0.000 0.991 267 T HN 0.671 nan 8.240 nan 0.000 0.440 268 N N 1.128 119.824 118.700 -0.007 0.000 2.285 268 N HA 0.090 4.830 4.740 0.000 0.000 0.262 268 N C 1.504 177.001 175.510 -0.022 0.000 1.299 268 N CA -0.078 52.967 53.050 -0.009 0.000 0.930 268 N CB 0.114 38.603 38.487 0.003 0.000 1.157 268 N HN 0.455 nan 8.380 nan 0.000 0.532 269 S N -1.542 114.153 115.700 -0.007 0.000 2.474 269 S HA -0.060 4.410 4.470 0.000 0.000 0.235 269 S C 0.998 175.591 174.600 -0.011 0.000 0.997 269 S CA 0.495 58.693 58.200 -0.003 0.000 0.949 269 S CB -0.380 62.832 63.200 0.020 0.000 0.766 269 S HN 0.600 nan 8.310 nan 0.000 0.517 270 K N 0.513 120.907 120.400 -0.010 0.000 2.356 270 K HA 0.269 4.589 4.320 0.000 0.000 0.195 270 K C 1.359 177.948 176.600 -0.018 0.000 1.037 270 K CA 0.559 56.838 56.287 -0.012 0.000 1.014 270 K CB 0.037 32.533 32.500 -0.006 0.000 0.815 270 K HN 0.559 nan 8.250 nan 0.000 0.507 271 G N 1.925 110.712 108.800 -0.022 0.000 2.179 271 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 271 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 271 G C -0.121 174.773 174.900 -0.010 0.000 0.990 271 G CA -0.298 44.787 45.100 -0.025 0.000 0.646 271 G HN 0.305 nan 8.290 nan 0.000 0.517 272 Q N 0.125 119.925 119.800 -0.000 0.000 2.382 272 Q HA 0.310 4.650 4.340 0.000 0.000 0.229 272 Q C 0.268 176.284 176.000 0.026 0.000 1.006 272 Q CA -0.264 55.547 55.803 0.014 0.000 0.916 272 Q CB 0.717 29.465 28.738 0.017 0.000 1.235 272 Q HN 0.386 nan 8.270 nan 0.000 0.512 273 N N 0.422 119.146 118.700 0.041 0.000 2.422 273 N HA 0.104 4.844 4.740 0.000 0.000 0.266 273 N C -0.401 175.167 175.510 0.097 0.000 1.007 273 N CA -0.470 52.617 53.050 0.062 0.000 0.941 273 N CB 0.782 39.306 38.487 0.063 0.000 1.115 273 N HN 0.553 nan 8.380 nan 0.000 0.492 274 C N 2.744 122.124 119.300 0.134 0.000 2.735 274 C HA 0.434 4.894 4.460 0.000 0.000 0.271 274 C C 1.245 176.438 174.990 0.337 0.000 1.281 274 C CA 0.473 59.627 59.018 0.228 0.000 1.719 274 C CB -1.030 26.864 27.740 0.256 0.000 2.024 274 C HN 0.961 nan 8.230 nan 0.000 0.566 275 G N -1.026 107.900 108.800 0.210 0.000 2.291 275 G HA2 0.193 4.153 3.960 0.000 0.000 0.249 275 G HA3 0.193 4.153 3.960 0.000 0.000 0.249 275 G C -1.958 173.002 174.900 0.100 0.000 1.340 275 G CA -0.470 44.716 45.100 0.142 0.000 1.017 275 G HN 0.048 nan 8.290 nan 0.000 0.470 276 Y N 0.845 121.058 120.300 -0.146 0.000 2.442 276 Y HA 0.762 5.312 4.550 0.000 0.000 0.344 276 Y C 0.155 175.931 175.900 -0.207 0.000 0.976 276 Y CA -0.831 57.188 58.100 -0.135 0.000 1.040 276 Y CB 1.951 40.340 38.460 -0.117 0.000 1.228 276 Y HN 0.704 nan 8.280 nan 0.000 0.451 277 R N 4.740 124.937 120.500 -0.505 0.000 2.346 277 R HA 0.493 4.833 4.340 0.000 0.000 0.311 277 R C -0.530 175.552 176.300 -0.363 0.000 0.983 277 R CA -0.473 55.353 56.100 -0.457 0.000 0.880 277 R CB 0.782 30.883 30.300 -0.331 0.000 1.100 277 R HN 0.896 nan 8.270 nan 0.000 0.453 278 R N 3.292 123.573 120.500 -0.364 0.000 2.662 278 R HA 0.200 4.540 4.340 0.000 0.000 0.396 278 R C -0.471 175.687 176.300 -0.236 0.000 1.096 278 R CA -0.239 55.746 56.100 -0.191 0.000 1.081 278 R CB 0.378 30.613 30.300 -0.109 0.000 1.382 278 R HN 0.784 nan 8.270 nan 0.000 0.580 279 C N -2.148 116.966 119.300 -0.311 0.000 3.275 279 C HA 0.586 5.046 4.460 0.000 0.000 0.373 279 C C -0.428 174.481 174.990 -0.134 0.000 1.934 279 C CA -1.490 57.386 59.018 -0.237 0.000 1.228 279 C CB 1.111 28.649 27.740 -0.337 0.000 2.317 279 C HN 0.299 nan 8.230 nan 0.000 0.437 280 R N 1.151 121.616 120.500 -0.058 0.000 2.522 280 R HA 0.500 4.840 4.340 0.000 0.000 0.284 280 R C 0.120 176.462 176.300 0.069 0.000 1.032 280 R CA 1.042 57.160 56.100 0.030 0.000 1.049 280 R CB -0.010 30.338 30.300 0.080 0.000 0.956 280 R HN 1.174 nan 8.270 nan 0.000 0.422 281 A N 3.037 125.916 122.820 0.098 0.000 2.327 281 A HA 0.289 4.609 4.320 0.000 0.000 0.283 281 A C 0.715 178.392 177.584 0.155 0.000 1.127 281 A CA -0.009 52.112 52.037 0.140 0.000 0.810 281 A CB 0.771 19.862 19.000 0.151 0.000 1.066 281 A HN 0.975 nan 8.150 nan 0.000 0.492 282 S N 1.172 116.979 115.700 0.178 0.000 2.548 282 S HA 0.201 4.671 4.470 0.000 0.000 0.215 282 S C 0.971 175.665 174.600 0.157 0.000 0.976 282 S CA 0.516 58.816 58.200 0.166 0.000 0.908 282 S CB 0.195 63.499 63.200 0.174 0.000 0.781 282 S HN 1.293 nan 8.310 nan 0.000 0.519 283 G N 1.893 110.809 108.800 0.193 0.000 4.433 283 G HA2 0.523 4.483 3.960 0.000 0.000 0.304 283 G HA3 0.523 4.483 3.960 0.000 0.000 0.304 283 G C -0.089 174.939 174.900 0.214 0.000 1.254 283 G CA -0.074 45.147 45.100 0.201 0.000 0.999 283 G HN 0.563 nan 8.290 nan 0.000 0.576 284 V N -2.651 117.370 119.914 0.179 0.000 3.103 284 V HA 0.614 4.734 4.120 0.000 0.000 0.318 284 V C 1.348 177.515 176.094 0.121 0.000 1.114 284 V CA -0.926 61.491 62.300 0.196 0.000 1.020 284 V CB 1.688 33.689 31.823 0.296 0.000 1.085 284 V HN 0.044 nan 8.190 nan 0.000 0.446 285 L N 1.957 123.263 121.223 0.140 0.000 2.141 285 L HA 0.002 4.342 4.340 0.000 0.000 0.209 285 L C 2.235 179.119 176.870 0.024 0.000 1.094 285 L CA 2.976 57.881 54.840 0.109 0.000 0.763 285 L CB -0.642 41.508 42.059 0.153 0.000 0.908 285 L HN 1.083 nan 8.230 nan 0.000 0.437 286 T N -5.907 108.585 114.554 -0.103 0.000 3.144 286 T HA 0.034 4.384 4.350 0.000 0.000 0.249 286 T C 1.513 176.155 174.700 -0.096 0.000 1.089 286 T CA 0.609 62.609 62.100 -0.166 0.000 0.989 286 T CB -0.620 68.022 68.868 -0.377 0.000 0.992 286 T HN 0.230 nan 8.240 nan 0.000 0.540 287 T N 2.001 116.530 114.554 -0.043 0.000 2.652 287 T HA -0.164 4.186 4.350 0.000 0.000 0.267 287 T C 2.209 176.941 174.700 0.055 0.000 1.039 287 T CA 1.801 63.917 62.100 0.027 0.000 1.153 287 T CB -0.614 68.295 68.868 0.068 0.000 0.863 287 T HN 0.552 nan 8.240 nan 0.000 0.428 288 S N -0.112 115.604 115.700 0.026 0.000 2.345 288 S HA -0.153 4.317 4.470 0.000 0.000 0.220 288 S C 2.466 177.104 174.600 0.064 0.000 1.031 288 S CA 1.467 59.682 58.200 0.025 0.000 0.996 288 S CB -0.981 62.153 63.200 -0.109 0.000 0.882 288 S HN 0.676 nan 8.310 nan 0.000 0.445 289 C N 1.310 120.618 119.300 0.014 0.000 2.432 289 C HA 0.121 4.581 4.460 0.000 0.000 0.277 289 C C 2.832 177.871 174.990 0.082 0.000 1.249 289 C CA 1.150 60.184 59.018 0.026 0.000 1.725 289 C CB -1.819 25.904 27.740 -0.028 0.000 2.028 289 C HN 0.711 nan 8.230 nan 0.000 0.477 290 G N 0.358 109.219 108.800 0.101 0.000 2.402 290 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 290 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 290 G C 1.500 176.492 174.900 0.153 0.000 1.162 290 G CA 1.011 46.178 45.100 0.113 0.000 0.777 290 G HN 0.585 nan 8.290 nan 0.000 0.539 291 N N 0.439 119.251 118.700 0.187 0.000 2.166 291 N HA -0.071 4.669 4.740 0.000 0.000 0.186 291 N C 2.388 177.970 175.510 0.119 0.000 1.019 291 N CA 1.565 54.777 53.050 0.270 0.000 0.856 291 N CB -0.645 37.947 38.487 0.176 0.000 0.993 291 N HN 0.238 nan 8.380 nan 0.000 0.426 292 T N 1.408 116.023 114.554 0.102 0.000 2.708 292 T HA -0.013 4.337 4.350 0.000 0.000 0.266 292 T C 2.106 176.879 174.700 0.122 0.000 1.037 292 T CA 0.738 62.901 62.100 0.105 0.000 1.146 292 T CB -0.333 68.653 68.868 0.197 0.000 0.865 292 T HN 0.113 nan 8.240 nan 0.000 0.435 293 L N 0.650 121.927 121.223 0.090 0.000 1.994 293 L HA -0.133 4.207 4.340 0.000 0.000 0.208 293 L C 2.978 179.938 176.870 0.151 0.000 1.071 293 L CA 1.353 56.236 54.840 0.071 0.000 0.745 293 L CB -1.074 40.988 42.059 0.006 0.000 0.892 293 L HN 0.276 nan 8.230 nan 0.000 0.431 294 T N -1.403 113.258 114.554 0.179 0.000 2.746 294 T HA -0.242 4.108 4.350 0.000 0.000 0.267 294 T C 2.013 176.902 174.700 0.315 0.000 1.039 294 T CA 1.469 63.705 62.100 0.226 0.000 1.142 294 T CB -0.511 68.512 68.868 0.257 0.000 0.866 294 T HN 0.468 nan 8.240 nan 0.000 0.444 295 C N 0.691 120.224 119.300 0.388 0.000 2.429 295 C HA -0.081 4.379 4.460 0.000 0.000 0.277 295 C C 2.405 177.528 174.990 0.221 0.000 1.262 295 C CA 0.478 59.691 59.018 0.324 0.000 1.733 295 C CB -1.421 26.350 27.740 0.051 0.000 2.010 295 C HN 0.665 nan 8.230 nan 0.000 0.483 296 Y N 0.870 121.215 120.300 0.075 0.000 2.224 296 Y HA -0.094 4.456 4.550 -0.000 0.000 0.289 296 Y C 2.108 178.015 175.900 0.012 0.000 1.146 296 Y CA 1.970 60.095 58.100 0.043 0.000 1.182 296 Y CB -0.413 38.059 38.460 0.021 0.000 0.983 296 Y HN 0.347 nan 8.280 nan 0.000 0.524 297 L N 0.934 122.210 121.223 0.089 0.000 2.005 297 L HA -0.126 4.214 4.340 0.000 0.000 0.207 297 L C 2.133 178.896 176.870 -0.179 0.000 1.072 297 L CA 1.866 56.645 54.840 -0.102 0.000 0.744 297 L CB -0.842 41.139 42.059 -0.130 0.000 0.895 297 L HN 0.085 nan 8.230 nan 0.000 0.433 298 K N -0.278 120.088 120.400 -0.055 0.000 2.026 298 K HA -0.116 4.204 4.320 0.000 0.000 0.208 298 K C 2.091 178.684 176.600 -0.011 0.000 1.048 298 K CA 1.433 57.702 56.287 -0.030 0.000 0.929 298 K CB -0.481 32.108 32.500 0.150 0.000 0.713 298 K HN 0.489 nan 8.250 nan 0.000 0.439 299 A N 1.289 124.100 122.820 -0.014 0.000 1.877 299 A HA -0.175 4.145 4.320 0.000 0.000 0.216 299 A C 2.313 179.897 177.584 -0.000 0.000 1.186 299 A CA 1.953 54.001 52.037 0.017 0.000 0.620 299 A CB -0.721 18.356 19.000 0.129 0.000 0.822 299 A HN 0.186 nan 8.150 nan 0.000 0.443 300 S N -0.284 115.301 115.700 -0.192 0.000 2.365 300 S HA -0.137 4.333 4.470 0.000 0.000 0.225 300 S C 2.279 176.816 174.600 -0.106 0.000 1.039 300 S CA 1.460 59.518 58.200 -0.236 0.000 1.033 300 S CB -0.487 62.421 63.200 -0.488 0.000 0.887 300 S HN 0.818 nan 8.310 nan 0.000 0.447 301 A N 1.165 123.935 122.820 -0.084 0.000 1.930 301 A HA 0.208 4.528 4.320 0.000 0.000 0.217 301 A C 2.324 179.963 177.584 0.092 0.000 1.175 301 A CA 1.567 53.620 52.037 0.026 0.000 0.627 301 A CB -0.952 18.073 19.000 0.042 0.000 0.815 301 A HN 0.514 nan 8.150 nan 0.000 0.443 302 A N -0.859 122.009 122.820 0.080 0.000 1.933 302 A HA -0.203 4.117 4.320 0.000 0.000 0.218 302 A C 2.383 179.988 177.584 0.034 0.000 1.175 302 A CA 1.657 53.613 52.037 -0.136 0.000 0.628 302 A CB -1.431 17.086 19.000 -0.806 0.000 0.814 302 A HN 0.985 nan 8.150 nan 0.000 0.444 303 c N -0.161 118.583 118.600 0.240 0.000 2.422 303 c HA -0.048 4.522 4.570 0.000 0.000 0.279 303 c C 2.766 176.887 174.090 0.052 0.000 1.305 303 c CA 1.277 57.785 56.329 0.297 0.000 1.757 303 c CB -1.332 41.306 42.510 0.214 0.000 1.962 303 c HN 0.615 nan 8.230 nan 0.000 0.499 304 R N 0.689 121.125 120.500 -0.106 0.000 2.062 304 R HA 0.040 4.380 4.340 0.000 0.000 0.226 304 R C 2.650 178.673 176.300 -0.461 0.000 1.125 304 R CA 1.394 57.276 56.100 -0.362 0.000 0.966 304 R CB -0.616 29.319 30.300 -0.608 0.000 0.861 304 R HN 0.581 nan 8.270 nan 0.000 0.433 305 A N 1.443 124.073 122.820 -0.318 0.000 1.948 305 A HA -0.150 4.170 4.320 0.000 0.000 0.220 305 A C 2.199 179.786 177.584 0.006 0.000 1.177 305 A CA 1.876 53.897 52.037 -0.027 0.000 0.636 305 A CB -0.527 18.509 19.000 0.059 0.000 0.815 305 A HN 0.402 nan 8.150 nan 0.000 0.449 306 A N -1.732 121.104 122.820 0.026 0.000 2.238 306 A HA 0.277 4.597 4.320 0.000 0.000 0.208 306 A C 1.116 178.726 177.584 0.044 0.000 1.177 306 A CA 0.936 53.018 52.037 0.074 0.000 0.804 306 A CB -0.449 18.671 19.000 0.199 0.000 0.823 306 A HN 0.509 nan 8.150 nan 0.000 0.482 307 K N -1.925 118.482 120.400 0.011 0.000 3.048 307 K HA -0.177 4.143 4.320 0.000 0.000 0.274 307 K C -0.637 175.970 176.600 0.013 0.000 1.098 307 K CA 0.371 56.662 56.287 0.007 0.000 0.807 307 K CB -1.638 30.873 32.500 0.018 0.000 1.217 307 K HN 0.368 nan 8.250 nan 0.000 0.477 308 L N 1.758 122.997 121.223 0.027 0.000 2.601 308 L HA -0.063 4.277 4.340 0.000 0.000 0.277 308 L C 0.947 177.819 176.870 0.004 0.000 1.219 308 L CA 1.163 56.018 54.840 0.025 0.000 0.915 308 L CB 0.363 42.452 42.059 0.051 0.000 1.160 308 L HN 0.123 nan 8.230 nan 0.000 0.494 309 Q N 3.046 122.843 119.800 -0.005 0.000 2.296 309 Q HA 0.001 4.341 4.340 0.000 0.000 0.263 309 Q C 0.062 176.045 176.000 -0.028 0.000 1.026 309 Q CA -0.080 55.714 55.803 -0.016 0.000 0.912 309 Q CB 0.339 29.065 28.738 -0.020 0.000 1.198 309 Q HN 0.528 nan 8.270 nan 0.000 0.407 310 D N 1.420 121.804 120.400 -0.025 0.000 2.697 310 D HA -0.196 4.444 4.640 0.000 0.000 0.235 310 D C -0.407 175.868 176.300 -0.041 0.000 1.167 310 D CA 0.456 54.437 54.000 -0.032 0.000 0.656 310 D CB -1.044 39.731 40.800 -0.043 0.000 1.025 310 D HN 0.627 nan 8.370 nan 0.000 0.419 311 c N 0.019 118.601 118.600 -0.030 0.000 2.632 311 c HA 0.701 5.272 4.570 0.000 0.000 0.415 311 c C 0.688 174.757 174.090 -0.034 0.000 1.332 311 c CA -0.495 55.809 56.329 -0.041 0.000 1.874 311 c CB 0.724 43.219 42.510 -0.026 0.000 2.596 311 c HN 0.437 nan 8.230 nan 0.000 0.590 312 T N 6.971 121.494 114.554 -0.052 0.000 2.807 312 T HA 0.568 4.919 4.350 0.000 0.000 0.279 312 T C -0.077 174.623 174.700 0.001 0.000 0.993 312 T CA -0.253 61.843 62.100 -0.007 0.000 0.970 312 T CB 1.121 69.964 68.868 -0.041 0.000 0.950 312 T HN 0.773 nan 8.240 nan 0.000 0.441 313 M N 3.132 122.786 119.600 0.090 0.000 2.598 313 M HA 0.628 5.108 4.480 0.000 0.000 0.317 313 M C -1.362 175.058 176.300 0.200 0.000 1.179 313 M CA -1.118 54.235 55.300 0.089 0.000 0.936 313 M CB 2.170 34.817 32.600 0.077 0.000 1.713 313 M HN 0.337 nan 8.290 nan 0.000 0.460 314 L N 2.623 123.927 121.223 0.136 0.000 2.441 314 L HA 0.634 4.974 4.340 0.000 0.000 0.270 314 L C -1.559 175.331 176.870 0.034 0.000 0.973 314 L CA -0.436 54.486 54.840 0.136 0.000 0.842 314 L CB 1.800 43.974 42.059 0.191 0.000 1.239 314 L HN 0.488 nan 8.230 nan 0.000 0.406 315 V N 4.138 124.055 119.914 0.004 0.000 2.540 315 V HA 0.572 4.692 4.120 0.000 0.000 0.302 315 V C -0.588 175.359 176.094 -0.246 0.000 1.035 315 V CA -0.619 61.655 62.300 -0.044 0.000 0.873 315 V CB 1.949 33.829 31.823 0.094 0.000 0.992 315 V HN 0.779 nan 8.190 nan 0.000 0.428 316 N N 3.487 121.988 118.700 -0.331 0.000 2.746 316 N HA 0.587 5.327 4.740 0.000 0.000 0.250 316 N C 0.644 175.982 175.510 -0.288 0.000 1.146 316 N CA 0.573 53.223 53.050 -0.667 0.000 0.828 316 N CB 1.631 39.654 38.487 -0.774 0.000 1.158 316 N HN 1.068 nan 8.380 nan 0.000 0.519 317 G N 2.380 111.146 108.800 -0.056 0.000 2.620 317 G HA2 -0.416 3.545 3.960 0.000 0.000 0.315 317 G HA3 -0.416 3.545 3.960 0.000 0.000 0.315 317 G C 0.611 175.373 174.900 -0.229 0.000 1.179 317 G CA 0.854 45.960 45.100 0.011 0.000 0.971 317 G HN 0.602 nan 8.290 nan 0.000 0.544 318 D N 1.112 121.328 120.400 -0.306 0.000 2.349 318 D HA 0.170 4.810 4.640 0.000 0.000 0.214 318 D C 0.332 176.466 176.300 -0.277 0.000 1.063 318 D CA 0.797 54.415 54.000 -0.636 0.000 0.847 318 D CB 0.041 40.532 40.800 -0.514 0.000 0.933 318 D HN 0.386 nan 8.370 nan 0.000 0.513 319 D N 0.735 121.047 120.400 -0.147 0.000 2.274 319 D HA 0.309 4.949 4.640 0.000 0.000 0.239 319 D C -1.031 175.245 176.300 -0.040 0.000 1.104 319 D CA -0.601 53.364 54.000 -0.057 0.000 0.840 319 D CB 1.310 42.079 40.800 -0.052 0.000 1.100 319 D HN 0.059 nan 8.370 nan 0.000 0.477 320 L N 5.051 126.297 121.223 0.039 0.000 2.362 320 L HA 0.550 4.890 4.340 0.000 0.000 0.275 320 L C -1.672 175.207 176.870 0.015 0.000 0.998 320 L CA -0.748 54.127 54.840 0.059 0.000 0.820 320 L CB 1.863 44.026 42.059 0.174 0.000 1.270 320 L HN 0.138 nan 8.230 nan 0.000 0.415 321 V N 6.195 126.075 119.914 -0.056 0.000 2.577 321 V HA 0.762 4.882 4.120 0.000 0.000 0.303 321 V C -1.463 174.474 176.094 -0.262 0.000 1.042 321 V CA -0.322 61.883 62.300 -0.157 0.000 0.872 321 V CB 2.187 33.954 31.823 -0.093 0.000 0.998 321 V HN 0.601 nan 8.190 nan 0.000 0.423 322 V N 7.895 127.458 119.914 -0.585 0.000 2.495 322 V HA 0.601 4.721 4.120 0.000 0.000 0.298 322 V C -0.250 175.541 176.094 -0.506 0.000 1.031 322 V CA -0.459 61.463 62.300 -0.630 0.000 0.871 322 V CB 1.764 32.927 31.823 -1.100 0.000 0.988 322 V HN 0.779 nan 8.190 nan 0.000 0.432 323 I N 5.107 125.524 120.570 -0.256 0.000 2.439 323 I HA 0.605 4.775 4.170 0.000 0.000 0.285 323 I C -0.017 176.008 176.117 -0.153 0.000 1.021 323 I CA -0.268 60.941 61.300 -0.151 0.000 1.091 323 I CB 1.607 39.565 38.000 -0.070 0.000 1.242 323 I HN 0.922 nan 8.210 nan 0.000 0.439 324 C N 3.039 122.251 119.300 -0.146 0.000 3.301 324 C HA 0.593 5.053 4.460 0.000 0.000 0.367 324 C C -0.645 174.257 174.990 -0.147 0.000 1.980 324 C CA -0.769 58.177 59.018 -0.120 0.000 1.349 324 C CB 1.943 29.647 27.740 -0.061 0.000 2.412 324 C HN 0.613 nan 8.230 nan 0.000 0.451 325 E N 1.950 122.089 120.200 -0.102 0.000 2.146 325 E HA 0.327 4.677 4.350 0.000 0.000 0.282 325 E C -0.193 176.377 176.600 -0.051 0.000 0.989 325 E CA 0.403 56.744 56.400 -0.098 0.000 0.799 325 E CB 1.777 31.431 29.700 -0.076 0.000 1.088 325 E HN 0.705 nan 8.360 nan 0.000 0.397 326 S N 1.988 117.667 115.700 -0.035 0.000 2.560 326 S HA 0.182 4.652 4.470 0.000 0.000 0.284 326 S C 0.573 175.184 174.600 0.018 0.000 1.327 326 S CA 0.097 58.322 58.200 0.041 0.000 1.055 326 S CB 0.578 63.856 63.200 0.131 0.000 0.868 326 S HN 0.540 nan 8.310 nan 0.000 0.506 327 A N 3.588 126.427 122.820 0.031 0.000 2.545 327 A HA 0.646 4.966 4.320 0.000 0.000 0.277 327 A C 0.968 178.559 177.584 0.011 0.000 1.301 327 A CA 0.215 52.260 52.037 0.012 0.000 0.935 327 A CB -1.077 17.929 19.000 0.009 0.000 1.093 327 A HN 1.981 nan 8.150 nan 0.000 0.519 328 G N -1.554 107.256 108.800 0.016 0.000 2.663 328 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 328 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 328 G C 0.502 175.412 174.900 0.018 0.000 1.288 328 G CA -0.218 44.875 45.100 -0.013 0.000 0.836 328 G HN 0.391 nan 8.290 nan 0.000 0.584 329 T N 0.183 114.721 114.554 -0.027 0.000 2.580 329 T HA -0.220 4.130 4.350 0.000 0.000 0.265 329 T C 2.266 176.999 174.700 0.055 0.000 1.063 329 T CA 2.170 64.283 62.100 0.020 0.000 1.170 329 T CB -0.256 68.592 68.868 -0.034 0.000 0.863 329 T HN 0.627 nan 8.240 nan 0.000 0.418 330 Q N 0.280 120.093 119.800 0.022 0.000 2.172 330 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 330 Q C 2.148 178.159 176.000 0.018 0.000 0.964 330 Q CA 1.034 56.848 55.803 0.019 0.000 0.855 330 Q CB 0.016 28.759 28.738 0.007 0.000 0.918 330 Q HN 0.594 nan 8.270 nan 0.000 0.444 331 E N 0.548 120.759 120.200 0.019 0.000 2.152 331 E HA -0.126 4.224 4.350 0.000 0.000 0.192 331 E C 1.467 178.077 176.600 0.017 0.000 0.983 331 E CA 0.732 57.141 56.400 0.014 0.000 0.818 331 E CB -0.017 29.690 29.700 0.011 0.000 0.758 331 E HN 0.372 nan 8.360 nan 0.000 0.467 332 D N 1.374 121.797 120.400 0.038 0.000 2.117 332 D HA -0.074 4.566 4.640 0.000 0.000 0.198 332 D C 1.943 178.239 176.300 -0.007 0.000 0.982 332 D CA 1.440 55.460 54.000 0.033 0.000 0.828 332 D CB -0.246 40.624 40.800 0.116 0.000 0.967 332 D HN 0.154 nan 8.370 nan 0.000 0.464 333 A N 0.995 123.824 122.820 0.015 0.000 1.933 333 A HA -0.075 4.245 4.320 0.000 0.000 0.218 333 A C 2.293 179.864 177.584 -0.022 0.000 1.175 333 A CA 2.232 54.265 52.037 -0.007 0.000 0.628 333 A CB -0.655 18.353 19.000 0.013 0.000 0.814 333 A HN 0.240 nan 8.150 nan 0.000 0.444 334 A N -0.669 122.145 122.820 -0.010 0.000 1.898 334 A HA -0.029 4.292 4.320 0.000 0.000 0.216 334 A C 2.441 180.018 177.584 -0.013 0.000 1.181 334 A CA 1.938 53.970 52.037 -0.008 0.000 0.620 334 A CB -0.851 18.149 19.000 -0.000 0.000 0.819 334 A HN 0.446 nan 8.150 nan 0.000 0.442 335 S N -0.030 115.658 115.700 -0.020 0.000 2.359 335 S HA -0.121 4.349 4.470 0.000 0.000 0.224 335 S C 1.845 176.423 174.600 -0.038 0.000 1.035 335 S CA 1.426 59.615 58.200 -0.019 0.000 1.018 335 S CB -0.475 62.708 63.200 -0.028 0.000 0.876 335 S HN 0.497 nan 8.310 nan 0.000 0.448 336 L N 0.874 122.020 121.223 -0.130 0.000 2.083 336 L HA -0.127 4.213 4.340 0.000 0.000 0.209 336 L C 2.681 179.527 176.870 -0.041 0.000 1.083 336 L CA 1.294 55.998 54.840 -0.227 0.000 0.752 336 L CB -0.340 41.502 42.059 -0.362 0.000 0.899 336 L HN 0.283 nan 8.230 nan 0.000 0.433 337 R N -1.134 119.355 120.500 -0.018 0.000 2.115 337 R HA -0.095 4.245 4.340 0.000 0.000 0.226 337 R C 2.151 178.468 176.300 0.028 0.000 1.100 337 R CA 0.921 57.030 56.100 0.015 0.000 0.980 337 R CB -0.275 30.025 30.300 0.001 0.000 0.875 337 R HN 0.199 nan 8.270 nan 0.000 0.445 338 V N 0.810 120.741 119.914 0.028 0.000 2.270 338 V HA -0.243 3.877 4.120 0.000 0.000 0.245 338 V C 1.928 178.040 176.094 0.029 0.000 1.043 338 V CA 1.701 64.013 62.300 0.020 0.000 1.014 338 V CB -0.609 31.228 31.823 0.023 0.000 0.645 338 V HN 0.177 nan 8.190 nan 0.000 0.447 339 F N 1.660 121.561 119.950 -0.082 0.000 2.063 339 F HA -0.330 4.197 4.527 0.000 0.000 0.298 339 F C 2.494 178.236 175.800 -0.098 0.000 1.105 339 F CA 2.635 60.579 58.000 -0.094 0.000 1.215 339 F CB -0.689 38.239 39.000 -0.122 0.000 0.972 339 F HN 0.140 nan 8.300 nan 0.000 0.483 340 T N -0.261 114.373 114.554 0.134 0.000 2.833 340 T HA -0.200 4.150 4.350 0.000 0.000 0.269 340 T C 1.691 176.386 174.700 -0.008 0.000 1.054 340 T CA 1.705 63.890 62.100 0.142 0.000 1.135 340 T CB -0.349 68.659 68.868 0.233 0.000 0.869 340 T HN 0.420 nan 8.240 nan 0.000 0.466 341 E N 0.989 121.157 120.200 -0.054 0.000 2.047 341 E HA -0.022 4.329 4.350 0.000 0.000 0.191 341 E C 2.612 179.082 176.600 -0.217 0.000 0.987 341 E CA 0.938 57.278 56.400 -0.100 0.000 0.799 341 E CB -0.241 29.413 29.700 -0.076 0.000 0.752 341 E HN 0.472 nan 8.360 nan 0.000 0.449 342 A N 1.443 124.081 122.820 -0.303 0.000 1.865 342 A HA -0.230 4.091 4.320 0.000 0.000 0.217 342 A C 2.185 179.354 177.584 -0.691 0.000 1.191 342 A CA 1.560 53.265 52.037 -0.553 0.000 0.623 342 A CB -0.446 18.269 19.000 -0.475 0.000 0.826 342 A HN 0.135 nan 8.150 nan 0.000 0.444 343 M N -0.214 119.103 119.600 -0.471 0.000 2.106 343 M HA -0.137 4.343 4.480 0.000 0.000 0.259 343 M C 2.182 178.427 176.300 -0.091 0.000 1.068 343 M CA 2.170 57.326 55.300 -0.239 0.000 1.100 343 M CB -2.039 30.377 32.600 -0.307 0.000 1.351 343 M HN 0.493 nan 8.290 nan 0.000 0.404 344 T N -0.000 114.495 114.554 -0.097 0.000 2.746 344 T HA -0.111 4.239 4.350 0.000 0.000 0.267 344 T C 1.991 176.631 174.700 -0.101 0.000 1.039 344 T CA 1.086 63.156 62.100 -0.051 0.000 1.142 344 T CB -0.206 68.636 68.868 -0.043 0.000 0.866 344 T HN 0.386 nan 8.240 nan 0.000 0.444 345 R N 0.061 120.428 120.500 -0.222 0.000 2.120 345 R HA -0.046 4.295 4.340 0.000 0.000 0.234 345 R C 1.585 177.797 176.300 -0.147 0.000 1.123 345 R CA 1.070 57.031 56.100 -0.231 0.000 0.975 345 R CB -0.285 29.808 30.300 -0.345 0.000 0.866 345 R HN 0.444 nan 8.270 nan 0.000 0.446 346 Y N 0.218 120.468 120.300 -0.083 0.000 2.477 346 Y HA 0.088 4.638 4.550 -0.000 0.000 0.303 346 Y C 0.855 176.718 175.900 -0.062 0.000 1.202 346 Y CA -0.357 57.685 58.100 -0.096 0.000 1.282 346 Y CB -0.300 38.130 38.460 -0.049 0.000 1.071 346 Y HN -0.046 nan 8.280 nan 0.000 0.510 347 S N 0.030 115.773 115.700 0.072 0.000 3.884 347 S HA -0.114 4.356 4.470 0.000 0.000 0.374 347 S C -0.053 174.585 174.600 0.063 0.000 0.971 347 S CA 0.449 58.681 58.200 0.052 0.000 1.152 347 S CB -1.401 61.821 63.200 0.037 0.000 0.877 347 S HN 0.736 nan 8.310 nan 0.000 0.491 348 A N 1.871 124.749 122.820 0.098 0.000 3.409 348 A HA 0.597 4.918 4.320 0.000 0.000 0.282 348 A C -2.499 175.221 177.584 0.227 0.000 1.064 348 A CA -0.821 51.316 52.037 0.167 0.000 0.889 348 A CB 0.958 20.106 19.000 0.246 0.000 1.251 348 A HN 0.414 nan 8.150 nan 0.000 0.538 349 P HA 0.355 nan 4.420 nan 0.000 0.274 349 P C -2.860 174.493 177.300 0.087 0.000 1.231 349 P CA -1.220 61.940 63.100 0.100 0.000 0.790 349 P CB 0.733 32.423 31.700 -0.017 0.000 0.951 350 P HA 0.105 nan 4.420 nan 0.000 0.276 350 P C 0.666 177.905 177.300 -0.102 0.000 1.252 350 P CA -0.012 62.982 63.100 -0.176 0.000 0.802 350 P CB 0.830 32.385 31.700 -0.241 0.000 1.035 351 G N 1.125 109.858 108.800 -0.111 0.000 2.658 351 G HA2 0.012 3.973 3.960 0.000 0.000 0.217 351 G HA3 0.012 3.973 3.960 0.000 0.000 0.217 351 G C -0.118 174.745 174.900 -0.061 0.000 1.319 351 G CA 0.082 45.147 45.100 -0.058 0.000 0.885 351 G HN 0.547 nan 8.290 nan 0.000 0.553 352 D N 1.877 122.239 120.400 -0.064 0.000 2.210 352 D HA 0.382 5.022 4.640 0.000 0.000 0.249 352 D C -2.529 173.729 176.300 -0.070 0.000 1.062 352 D CA -1.263 52.707 54.000 -0.050 0.000 0.891 352 D CB 1.476 42.257 40.800 -0.032 0.000 1.186 352 D HN 0.018 nan 8.370 nan 0.000 0.432 353 P HA 0.144 nan 4.420 nan 0.000 0.269 353 P C -2.239 175.048 177.300 -0.021 0.000 1.215 353 P CA -0.897 62.183 63.100 -0.034 0.000 0.780 353 P CB -0.347 31.348 31.700 -0.008 0.000 0.898 354 P HA 0.031 nan 4.420 nan 0.000 0.271 354 P C -0.896 176.394 177.300 -0.017 0.000 1.233 354 P CA 0.139 63.265 63.100 0.042 0.000 0.789 354 P CB 0.666 32.405 31.700 0.066 0.000 0.951 355 Q N 1.193 120.998 119.800 0.009 0.000 2.289 355 Q HA 0.401 4.741 4.340 0.000 0.000 0.270 355 Q C -2.840 173.159 176.000 -0.001 0.000 1.038 355 Q CA -2.203 53.598 55.803 -0.005 0.000 0.812 355 Q CB 2.328 31.077 28.738 0.018 0.000 1.300 355 Q HN 0.195 nan 8.270 nan 0.000 0.427 356 P HA 0.142 nan 4.420 nan 0.000 0.271 356 P C -1.122 176.027 177.300 -0.251 0.000 1.226 356 P CA 0.100 63.110 63.100 -0.151 0.000 0.765 356 P CB 0.716 32.330 31.700 -0.143 0.000 0.835 357 E N 2.240 122.255 120.200 -0.308 0.000 2.222 357 E HA 0.223 4.573 4.350 0.000 0.000 0.267 357 E C -0.422 176.006 176.600 -0.287 0.000 0.884 357 E CA -0.440 55.830 56.400 -0.216 0.000 0.764 357 E CB 1.413 31.090 29.700 -0.039 0.000 1.169 357 E HN 0.426 nan 8.360 nan 0.000 0.413 358 Y N -0.274 120.165 120.300 0.231 0.000 2.481 358 Y HA 0.151 4.701 4.550 0.000 0.000 0.247 358 Y C 0.438 176.592 175.900 0.424 0.000 1.151 358 Y CA -0.324 57.974 58.100 0.329 0.000 1.238 358 Y CB 1.005 39.567 38.460 0.170 0.000 1.179 358 Y HN 0.248 nan 8.280 nan 0.000 0.524 359 D N 0.590 121.144 120.400 0.257 0.000 2.440 359 D HA 0.107 4.748 4.640 0.000 0.000 0.239 359 D C 0.835 176.920 176.300 -0.358 0.000 1.084 359 D CA -0.244 53.762 54.000 0.010 0.000 0.843 359 D CB 1.669 42.487 40.800 0.030 0.000 1.097 359 D HN 0.123 nan 8.370 nan 0.000 0.531 360 L N 4.553 125.210 121.223 -0.944 0.000 2.043 360 L HA -0.155 4.185 4.340 0.000 0.000 0.212 360 L C 1.687 178.234 176.870 -0.539 0.000 1.075 360 L CA 1.988 56.124 54.840 -1.173 0.000 0.752 360 L CB -0.274 40.848 42.059 -1.561 0.000 0.891 360 L HN 0.498 nan 8.230 nan 0.000 0.432 361 E N -0.714 119.263 120.200 -0.371 0.000 2.265 361 E HA -0.200 4.150 4.350 0.000 0.000 0.196 361 E C 2.041 178.552 176.600 -0.149 0.000 0.996 361 E CA 1.153 57.424 56.400 -0.216 0.000 0.832 361 E CB -0.224 29.393 29.700 -0.138 0.000 0.756 361 E HN 0.557 nan 8.360 nan 0.000 0.491 362 L N 0.748 121.888 121.223 -0.137 0.000 2.558 362 L HA 0.136 4.476 4.340 0.000 0.000 0.225 362 L C 0.726 177.550 176.870 -0.077 0.000 1.128 362 L CA -0.156 54.637 54.840 -0.078 0.000 0.868 362 L CB 0.125 42.163 42.059 -0.036 0.000 1.006 362 L HN 0.035 nan 8.230 nan 0.000 0.454 363 I N 0.231 120.727 120.570 -0.123 0.000 2.396 363 I HA 0.031 4.201 4.170 0.000 0.000 0.289 363 I C 0.139 176.214 176.117 -0.070 0.000 1.056 363 I CA 0.341 61.586 61.300 -0.091 0.000 1.365 363 I CB 1.102 39.029 38.000 -0.122 0.000 1.407 363 I HN -0.082 nan 8.210 nan 0.000 0.509 364 T N 5.261 119.796 114.554 -0.033 0.000 2.770 364 T HA 0.394 4.744 4.350 0.000 0.000 0.297 364 T C -0.243 174.456 174.700 -0.002 0.000 0.997 364 T CA -0.635 61.456 62.100 -0.014 0.000 0.949 364 T CB 0.552 69.418 68.868 -0.003 0.000 0.941 364 T HN 0.692 nan 8.240 nan 0.000 0.457 365 S N 0.919 116.619 115.700 -0.000 0.000 2.571 365 S HA 0.448 4.918 4.470 0.000 0.000 0.284 365 S C 0.165 174.781 174.600 0.027 0.000 1.128 365 S CA -0.815 57.389 58.200 0.005 0.000 0.970 365 S CB 0.646 63.834 63.200 -0.019 0.000 1.039 365 S HN 0.850 nan 8.310 nan 0.000 0.485 366 C N 2.284 121.604 119.300 0.033 0.000 4.454 366 C HA -0.168 4.292 4.460 0.000 0.000 0.301 366 C C 1.246 176.308 174.990 0.119 0.000 1.366 366 C CA 0.605 59.665 59.018 0.071 0.000 2.016 366 C CB -3.279 24.503 27.740 0.071 0.000 1.253 366 C HN 1.797 nan 8.230 nan 0.000 0.770 367 S N -1.965 113.788 115.700 0.088 0.000 3.445 367 S HA -0.193 4.277 4.470 0.000 0.000 0.319 367 S C 0.171 174.826 174.600 0.092 0.000 1.209 367 S CA 1.202 59.453 58.200 0.084 0.000 0.934 367 S CB -1.240 62.022 63.200 0.103 0.000 0.999 367 S HN 1.175 nan 8.310 nan 0.000 0.582 368 S N 1.596 117.354 115.700 0.096 0.000 2.627 368 S HA 0.790 5.260 4.470 0.000 0.000 0.283 368 S C -0.546 174.082 174.600 0.047 0.000 1.127 368 S CA -0.959 57.311 58.200 0.117 0.000 0.863 368 S CB 1.833 65.176 63.200 0.238 0.000 1.121 368 S HN 0.590 nan 8.310 nan 0.000 0.479 369 N N -0.801 117.916 118.700 0.028 0.000 2.416 369 N HA 0.464 5.204 4.740 0.000 0.000 0.276 369 N C -1.478 173.978 175.510 -0.090 0.000 1.261 369 N CA -0.645 52.376 53.050 -0.048 0.000 0.790 369 N CB 1.123 39.570 38.487 -0.066 0.000 1.554 369 N HN 0.345 nan 8.380 nan 0.000 0.481 370 V N 0.434 120.253 119.914 -0.159 0.000 2.555 370 V HA 0.356 4.477 4.120 0.000 0.000 0.286 370 V C 0.652 176.602 176.094 -0.240 0.000 1.044 370 V CA -0.099 62.075 62.300 -0.211 0.000 1.026 370 V CB 0.691 32.364 31.823 -0.251 0.000 0.981 370 V HN 0.817 nan 8.190 nan 0.000 0.480 371 S N 2.820 118.270 115.700 -0.417 0.000 2.745 371 S HA 0.825 5.295 4.470 0.000 0.000 0.306 371 S C -1.050 173.330 174.600 -0.366 0.000 1.137 371 S CA -0.499 57.469 58.200 -0.385 0.000 0.900 371 S CB 2.086 65.056 63.200 -0.383 0.000 1.176 371 S HN 0.684 nan 8.310 nan 0.000 0.520 372 V N 0.832 120.659 119.914 -0.144 0.000 2.823 372 V HA 0.984 5.104 4.120 0.000 0.000 0.312 372 V C -0.357 175.704 176.094 -0.055 0.000 1.072 372 V CA 0.217 62.422 62.300 -0.158 0.000 0.937 372 V CB 1.317 32.917 31.823 -0.372 0.000 1.013 372 V HN 1.249 nan 8.190 nan 0.000 0.430 373 A N 3.987 126.645 122.820 -0.270 0.000 2.535 373 A HA 0.946 5.266 4.320 0.000 0.000 0.296 373 A C -1.647 175.432 177.584 -0.842 0.000 1.248 373 A CA -0.565 51.130 52.037 -0.569 0.000 0.686 373 A CB 1.622 20.171 19.000 -0.752 0.000 1.315 373 A HN 1.054 nan 8.150 nan 0.000 0.460 374 H N 0.103 118.846 119.070 -0.545 0.000 2.690 374 H HA 0.525 5.082 4.556 0.000 0.000 0.368 374 H C -0.818 174.176 175.328 -0.558 0.000 1.150 374 H CA -0.426 55.318 56.048 -0.507 0.000 1.174 374 H CB 1.321 30.779 29.762 -0.507 0.000 1.684 374 H HN 0.773 nan 8.280 nan 0.000 0.538 375 D N 0.836 121.149 120.400 -0.145 0.000 2.507 375 D HA 0.293 4.933 4.640 0.000 0.000 0.280 375 D C 1.381 177.786 176.300 0.174 0.000 1.219 375 D CA -0.365 53.624 54.000 -0.019 0.000 1.085 375 D CB 0.030 40.823 40.800 -0.011 0.000 1.134 375 D HN 0.506 nan 8.370 nan 0.000 0.583 376 A N -0.199 122.719 122.820 0.163 0.000 1.883 376 A HA -0.167 4.153 4.320 0.000 0.000 0.217 376 A C 2.048 179.710 177.584 0.130 0.000 1.186 376 A CA 2.626 54.757 52.037 0.157 0.000 0.624 376 A CB -1.326 17.734 19.000 0.099 0.000 0.822 376 A HN 0.581 nan 8.150 nan 0.000 0.444 377 S N -1.626 114.130 115.700 0.094 0.000 2.507 377 S HA 0.303 4.773 4.470 0.000 0.000 0.235 377 S C 1.483 176.129 174.600 0.077 0.000 0.988 377 S CA 1.092 59.333 58.200 0.068 0.000 0.944 377 S CB -0.355 62.872 63.200 0.045 0.000 0.762 377 S HN 1.931 nan 8.310 nan 0.000 0.526 378 G N 1.277 110.150 108.800 0.122 0.000 2.159 378 G HA2 -0.267 3.693 3.960 0.000 0.000 0.227 378 G HA3 -0.267 3.693 3.960 0.000 0.000 0.227 378 G C -0.081 174.874 174.900 0.092 0.000 0.986 378 G CA 0.078 45.240 45.100 0.104 0.000 0.651 378 G HN 0.676 nan 8.290 nan 0.000 0.523 379 K N 1.068 121.508 120.400 0.067 0.000 2.258 379 K HA 0.471 4.791 4.320 0.000 0.000 0.284 379 K C 0.728 177.316 176.600 -0.021 0.000 1.051 379 K CA -0.810 55.499 56.287 0.036 0.000 0.923 379 K CB 0.342 32.848 32.500 0.009 0.000 1.046 379 K HN 0.254 nan 8.250 nan 0.000 0.474 380 R N 2.244 122.715 120.500 -0.047 0.000 2.486 380 R HA -0.000 4.340 4.340 0.000 0.000 0.303 380 R C -0.207 175.893 176.300 -0.332 0.000 0.958 380 R CA 0.034 55.947 56.100 -0.311 0.000 1.077 380 R CB 0.641 30.757 30.300 -0.307 0.000 0.921 380 R HN 0.372 nan 8.270 nan 0.000 0.406 381 V N 5.102 124.777 119.914 -0.399 0.000 2.769 381 V HA 0.446 4.566 4.120 0.000 0.000 0.312 381 V C -1.271 174.626 176.094 -0.327 0.000 1.061 381 V CA -0.777 61.362 62.300 -0.268 0.000 0.931 381 V CB 1.554 33.290 31.823 -0.145 0.000 1.010 381 V HN 0.583 nan 8.190 nan 0.000 0.433 382 Y N 5.570 125.858 120.300 -0.020 0.000 2.453 382 Y HA 0.763 5.313 4.550 0.000 0.000 0.326 382 Y C -0.155 175.797 175.900 0.086 0.000 1.186 382 Y CA -0.117 57.966 58.100 -0.027 0.000 1.200 382 Y CB 1.728 40.132 38.460 -0.093 0.000 1.247 382 Y HN 0.763 nan 8.280 nan 0.000 0.482 383 Y N -0.544 119.826 120.300 0.115 0.000 2.656 383 Y HA 0.652 5.202 4.550 0.000 0.000 0.334 383 Y C -2.333 173.623 175.900 0.094 0.000 1.179 383 Y CA -1.768 56.374 58.100 0.069 0.000 1.050 383 Y CB 0.626 39.096 38.460 0.016 0.000 1.308 383 Y HN 0.487 nan 8.280 nan 0.000 0.456 384 L N 1.933 123.265 121.223 0.182 0.000 2.325 384 L HA 0.812 5.152 4.340 0.000 0.000 0.279 384 L C -0.057 177.055 176.870 0.403 0.000 1.054 384 L CA 0.316 55.253 54.840 0.162 0.000 0.804 384 L CB 1.659 43.818 42.059 0.166 0.000 1.200 384 L HN 1.013 nan 8.230 nan 0.000 0.436 385 T N 3.935 118.686 114.554 0.329 0.000 2.812 385 T HA 0.822 5.172 4.350 0.000 0.000 0.294 385 T C -1.168 173.654 174.700 0.203 0.000 1.159 385 T CA -0.655 61.678 62.100 0.389 0.000 1.008 385 T CB 1.177 70.247 68.868 0.337 0.000 1.289 385 T HN 0.834 nan 8.240 nan 0.000 0.514 386 R N 0.635 121.157 120.500 0.037 0.000 2.795 386 R HA 0.546 4.886 4.340 0.000 0.000 0.268 386 R C -1.274 174.879 176.300 -0.245 0.000 1.041 386 R CA -1.056 54.974 56.100 -0.117 0.000 0.927 386 R CB 0.455 30.617 30.300 -0.228 0.000 1.235 386 R HN 0.495 nan 8.270 nan 0.000 0.463 387 D N 1.486 121.741 120.400 -0.242 0.000 2.450 387 D HA 0.049 4.689 4.640 0.000 0.000 0.247 387 D C -1.490 174.471 176.300 -0.565 0.000 1.162 387 D CA -1.189 52.621 54.000 -0.316 0.000 0.879 387 D CB 1.243 41.936 40.800 -0.179 0.000 1.163 387 D HN 0.307 nan 8.370 nan 0.000 0.472 388 P HA 0.075 nan 4.420 nan 0.000 0.257 388 P C 1.031 178.007 177.300 -0.540 0.000 1.325 388 P CA -0.011 62.420 63.100 -1.116 0.000 0.850 388 P CB 0.410 31.240 31.700 -1.450 0.000 1.324 389 T N -0.483 113.877 114.554 -0.323 0.000 2.674 389 T HA -0.105 4.245 4.350 0.000 0.000 0.265 389 T C 1.658 176.299 174.700 -0.098 0.000 1.039 389 T CA 2.221 64.228 62.100 -0.154 0.000 1.150 389 T CB -0.909 67.912 68.868 -0.079 0.000 0.864 389 T HN 0.189 nan 8.240 nan 0.000 0.427 390 T N 2.209 116.709 114.554 -0.089 0.000 2.737 390 T HA -0.040 4.310 4.350 0.000 0.000 0.265 390 T C -0.619 174.040 174.700 -0.068 0.000 1.038 390 T CA 1.029 63.101 62.100 -0.046 0.000 1.144 390 T CB -1.261 67.616 68.868 0.014 0.000 0.866 390 T HN 0.337 nan 8.240 nan 0.000 0.434 391 P HA 0.023 nan 4.420 nan 0.000 0.218 391 P C 1.395 178.719 177.300 0.041 0.000 1.148 391 P CA 0.869 63.955 63.100 -0.024 0.000 0.822 391 P CB -0.185 31.464 31.700 -0.085 0.000 0.784 392 L N -1.541 119.664 121.223 -0.029 0.000 2.131 392 L HA -0.014 4.326 4.340 0.000 0.000 0.206 392 L C 2.474 179.393 176.870 0.081 0.000 1.087 392 L CA 1.091 55.955 54.840 0.039 0.000 0.767 392 L CB -1.107 40.937 42.059 -0.025 0.000 0.917 392 L HN -0.065 nan 8.230 nan 0.000 0.441 393 A N 0.529 123.378 122.820 0.049 0.000 1.883 393 A HA -0.249 4.071 4.320 0.000 0.000 0.217 393 A C 2.375 180.034 177.584 0.125 0.000 1.186 393 A CA 1.768 53.853 52.037 0.080 0.000 0.624 393 A CB -0.521 18.497 19.000 0.030 0.000 0.822 393 A HN 0.282 nan 8.150 nan 0.000 0.444 394 R N -0.745 119.799 120.500 0.075 0.000 2.096 394 R HA -0.047 4.293 4.340 0.000 0.000 0.235 394 R C 2.435 178.894 176.300 0.265 0.000 1.127 394 R CA 1.120 57.283 56.100 0.104 0.000 0.968 394 R CB -0.415 29.891 30.300 0.011 0.000 0.861 394 R HN 0.538 nan 8.270 nan 0.000 0.440 395 A N 0.882 123.884 122.820 0.305 0.000 1.902 395 A HA -0.151 4.169 4.320 0.000 0.000 0.217 395 A C 2.319 180.156 177.584 0.422 0.000 1.181 395 A CA 1.751 54.084 52.037 0.493 0.000 0.623 395 A CB -0.700 18.627 19.000 0.544 0.000 0.818 395 A HN 0.415 nan 8.150 nan 0.000 0.443 396 A N -1.573 121.410 122.820 0.271 0.000 1.933 396 A HA -0.181 4.139 4.320 0.000 0.000 0.218 396 A C 2.089 179.795 177.584 0.202 0.000 1.175 396 A CA 1.352 53.503 52.037 0.190 0.000 0.628 396 A CB -0.794 18.297 19.000 0.151 0.000 0.814 396 A HN 0.830 nan 8.150 nan 0.000 0.444 397 W N 0.951 122.302 121.300 0.086 0.000 2.381 397 W HA -0.113 4.547 4.660 0.000 0.000 0.301 397 W C 1.577 178.152 176.519 0.093 0.000 1.205 397 W CA 1.808 59.188 57.345 0.059 0.000 1.285 397 W CB -0.215 29.261 29.460 0.028 0.000 1.133 397 W HN 0.546 nan 8.180 nan 0.000 0.521 398 E N -0.873 119.593 120.200 0.444 0.000 2.427 398 E HA -0.105 4.245 4.350 0.000 0.000 0.196 398 E C 1.850 178.648 176.600 0.330 0.000 1.028 398 E CA 1.203 57.850 56.400 0.413 0.000 0.864 398 E CB -0.091 29.912 29.700 0.504 0.000 0.813 398 E HN 0.065 nan 8.360 nan 0.000 0.514 399 T N 0.210 114.912 114.554 0.246 0.000 2.951 399 T HA -0.046 4.304 4.350 0.000 0.000 0.268 399 T C 1.690 176.374 174.700 -0.028 0.000 1.073 399 T CA 1.163 63.310 62.100 0.078 0.000 1.134 399 T CB 0.131 69.046 68.868 0.079 0.000 0.884 399 T HN 0.223 nan 8.240 nan 0.000 0.479 400 A N 0.041 122.818 122.820 -0.071 0.000 2.211 400 A HA 0.361 4.681 4.320 0.000 0.000 0.208 400 A C 0.960 178.423 177.584 -0.201 0.000 1.250 400 A CA -0.145 51.791 52.037 -0.168 0.000 0.935 400 A CB 0.625 19.479 19.000 -0.243 0.000 0.982 400 A HN 0.097 nan 8.150 nan 0.000 0.490 401 R N 0.318 120.736 120.500 -0.137 0.000 2.686 401 R HA 0.392 4.732 4.340 0.000 0.000 0.286 401 R C -1.496 174.810 176.300 0.010 0.000 0.969 401 R CA -0.540 55.511 56.100 -0.082 0.000 0.898 401 R CB 0.919 31.240 30.300 0.034 0.000 1.183 401 R HN 0.507 nan 8.270 nan 0.000 0.456 402 H N 0.782 119.921 119.070 0.115 0.000 2.848 402 H HA 0.121 4.677 4.556 0.000 0.000 0.317 402 H C 0.417 175.822 175.328 0.128 0.000 1.046 402 H CA 0.484 56.605 56.048 0.122 0.000 1.470 402 H CB 0.791 30.601 29.762 0.079 0.000 1.483 402 H HN 0.501 nan 8.280 nan 0.000 0.548 403 T N 0.576 115.284 114.554 0.258 0.000 2.912 403 T HA 0.223 4.573 4.350 0.000 0.000 0.288 403 T C -1.707 173.047 174.700 0.091 0.000 1.030 403 T CA -2.178 60.018 62.100 0.161 0.000 1.020 403 T CB 1.807 70.766 68.868 0.152 0.000 1.056 403 T HN 0.261 nan 8.240 nan 0.000 0.480 404 P HA 0.039 nan 4.420 nan 0.000 0.215 404 P C -0.052 177.261 177.300 0.022 0.000 1.153 404 P CA 0.500 63.598 63.100 -0.003 0.000 0.853 404 P CB 0.049 31.728 31.700 -0.035 0.000 0.788 405 V N 1.159 121.075 119.914 0.003 0.000 2.417 405 V HA 0.225 4.345 4.120 0.000 0.000 0.291 405 V C 0.051 176.125 176.094 -0.033 0.000 1.024 405 V CA -0.721 61.564 62.300 -0.026 0.000 0.861 405 V CB 1.505 33.302 31.823 -0.042 0.000 0.985 405 V HN 0.009 nan 8.190 nan 0.000 0.436 406 N N 2.985 121.622 118.700 -0.104 0.000 2.801 406 N HA 0.081 4.821 4.740 0.000 0.000 0.235 406 N C 1.383 176.703 175.510 -0.318 0.000 1.069 406 N CA 0.143 53.076 53.050 -0.194 0.000 0.946 406 N CB 1.597 39.864 38.487 -0.366 0.000 1.212 406 N HN 0.838 nan 8.380 nan 0.000 0.509 407 S N 1.704 117.332 115.700 -0.121 0.000 2.383 407 S HA -0.147 4.323 4.470 0.000 0.000 0.229 407 S C 1.917 176.464 174.600 -0.088 0.000 1.030 407 S CA 0.477 58.633 58.200 -0.074 0.000 1.002 407 S CB -0.484 62.725 63.200 0.015 0.000 0.829 407 S HN 0.773 nan 8.310 nan 0.000 0.467 408 W N 1.398 122.619 121.300 -0.132 0.000 2.338 408 W HA -0.085 4.576 4.660 0.000 0.000 0.304 408 W C 1.758 178.193 176.519 -0.139 0.000 1.212 408 W CA 0.628 57.846 57.345 -0.211 0.000 1.264 408 W CB -1.212 27.777 29.460 -0.786 0.000 1.142 408 W HN 0.357 nan 8.180 nan 0.000 0.512 409 L N 2.774 123.301 121.223 -1.160 0.000 2.056 409 L HA 0.119 4.459 4.340 0.000 0.000 0.207 409 L C 2.754 179.408 176.870 -0.359 0.000 1.078 409 L CA 2.742 57.015 54.840 -0.944 0.000 0.749 409 L CB -1.404 39.907 42.059 -1.247 0.000 0.901 409 L HN 0.074 nan 8.230 nan 0.000 0.433 410 G N -0.795 107.825 108.800 -0.299 0.000 2.422 410 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 410 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 410 G C 1.473 176.374 174.900 0.002 0.000 1.146 410 G CA 0.763 45.779 45.100 -0.141 0.000 0.769 410 G HN 0.437 nan 8.290 nan 0.000 0.547 411 N N 0.342 119.097 118.700 0.092 0.000 2.354 411 N HA 0.041 4.781 4.740 0.000 0.000 0.179 411 N C 2.220 177.869 175.510 0.232 0.000 1.021 411 N CA 0.428 53.659 53.050 0.301 0.000 0.887 411 N CB 0.019 38.755 38.487 0.415 0.000 0.974 411 N HN 0.345 nan 8.380 nan 0.000 0.437 412 I N 0.697 121.349 120.570 0.137 0.000 2.233 412 I HA -0.184 3.986 4.170 0.000 0.000 0.243 412 I C 1.990 178.145 176.117 0.062 0.000 1.093 412 I CA 0.728 62.087 61.300 0.099 0.000 1.380 412 I CB -0.141 37.970 38.000 0.185 0.000 1.067 412 I HN -0.019 nan 8.210 nan 0.000 0.413 413 I N 0.237 120.845 120.570 0.064 0.000 2.099 413 I HA -0.333 3.837 4.170 0.000 0.000 0.239 413 I C 2.576 178.770 176.117 0.129 0.000 1.066 413 I CA 1.496 62.861 61.300 0.109 0.000 1.324 413 I CB -0.250 37.807 38.000 0.096 0.000 1.037 413 I HN 0.198 nan 8.210 nan 0.000 0.401 414 M N -0.860 118.752 119.600 0.019 0.000 2.175 414 M HA -0.139 4.341 4.480 0.000 0.000 0.264 414 M C 1.165 177.297 176.300 -0.281 0.000 1.063 414 M CA 1.813 57.017 55.300 -0.160 0.000 1.119 414 M CB -0.914 31.445 32.600 -0.401 0.000 1.377 414 M HN 0.203 nan 8.290 nan 0.000 0.415 415 Y N -0.580 119.720 120.300 -0.000 0.000 2.734 415 Y HA 0.500 5.050 4.550 0.000 0.000 0.278 415 Y C 1.737 177.387 175.900 -0.416 0.000 1.108 415 Y CA -0.335 57.665 58.100 -0.167 0.000 1.211 415 Y CB -0.899 37.472 38.460 -0.149 0.000 1.182 415 Y HN 0.154 nan 8.280 nan 0.000 0.547 416 A N 0.926 123.550 122.820 -0.328 0.000 1.948 416 A HA -0.160 4.160 4.320 0.000 0.000 0.220 416 A C -0.345 176.940 177.584 -0.498 0.000 1.177 416 A CA 1.659 53.453 52.037 -0.404 0.000 0.636 416 A CB -1.361 17.406 19.000 -0.389 0.000 0.815 416 A HN 0.287 nan 8.150 nan 0.000 0.449 417 P HA -0.004 nan 4.420 nan 0.000 0.226 417 P C 0.749 177.756 177.300 -0.488 0.000 1.153 417 P CA 1.339 64.138 63.100 -0.501 0.000 0.777 417 P CB -0.514 30.922 31.700 -0.440 0.000 0.794 418 T N -2.486 111.773 114.554 -0.492 0.000 2.860 418 T HA 0.113 4.463 4.350 0.000 0.000 0.299 418 T C 1.130 175.378 174.700 -0.753 0.000 1.045 418 T CA -0.650 61.103 62.100 -0.578 0.000 1.071 418 T CB 0.580 68.966 68.868 -0.804 0.000 0.985 418 T HN -0.154 nan 8.240 nan 0.000 0.537 419 L N 1.677 122.381 121.223 -0.866 0.000 2.017 419 L HA 0.049 4.389 4.340 0.000 0.000 0.208 419 L C 2.376 178.895 176.870 -0.585 0.000 1.073 419 L CA 1.553 55.840 54.840 -0.921 0.000 0.745 419 L CB -0.922 40.461 42.059 -1.126 0.000 0.894 419 L HN 0.915 nan 8.230 nan 0.000 0.432 420 W N -0.753 120.327 121.300 -0.367 0.000 2.453 420 W HA 0.126 4.786 4.660 -0.000 0.000 0.289 420 W C 2.010 178.379 176.519 -0.249 0.000 1.215 420 W CA 0.683 57.852 57.345 -0.294 0.000 1.297 420 W CB -1.329 27.999 29.460 -0.221 0.000 1.113 420 W HN 0.312 nan 8.180 nan 0.000 0.551 421 A N 2.044 124.363 122.820 -0.835 0.000 1.898 421 A HA -0.142 4.178 4.320 0.000 0.000 0.216 421 A C 2.244 179.645 177.584 -0.304 0.000 1.181 421 A CA 1.841 53.549 52.037 -0.548 0.000 0.620 421 A CB -0.790 17.714 19.000 -0.826 0.000 0.819 421 A HN 0.294 nan 8.150 nan 0.000 0.442 422 R N -0.947 119.288 120.500 -0.442 0.000 2.062 422 R HA 0.009 4.349 4.340 0.000 0.000 0.231 422 R C 2.227 178.298 176.300 -0.382 0.000 1.136 422 R CA 1.794 57.645 56.100 -0.414 0.000 0.948 422 R CB -0.355 29.553 30.300 -0.654 0.000 0.845 422 R HN 0.501 nan 8.270 nan 0.000 0.430 423 M N -0.409 118.839 119.600 -0.587 0.000 2.388 423 M HA 0.019 4.499 4.480 0.000 0.000 0.265 423 M C 1.778 177.931 176.300 -0.246 0.000 1.088 423 M CA 1.343 56.349 55.300 -0.489 0.000 1.134 423 M CB 0.231 32.495 32.600 -0.560 0.000 1.384 423 M HN 0.142 nan 8.290 nan 0.000 0.447 424 I N -1.080 119.245 120.570 -0.408 0.000 3.345 424 I HA -0.067 4.103 4.170 0.000 0.000 0.258 424 I C 1.997 177.938 176.117 -0.293 0.000 1.134 424 I CA 0.227 61.038 61.300 -0.816 0.000 1.457 424 I CB -0.086 37.411 38.000 -0.838 0.000 1.425 424 I HN 0.097 nan 8.210 nan 0.000 0.461 425 L N 0.461 121.706 121.223 0.036 0.000 1.994 425 L HA -0.182 4.158 4.340 0.000 0.000 0.208 425 L C 2.691 179.855 176.870 0.491 0.000 1.071 425 L CA 1.679 56.731 54.840 0.352 0.000 0.745 425 L CB -0.370 41.923 42.059 0.389 0.000 0.892 425 L HN 0.255 nan 8.230 nan 0.000 0.431 426 M N -1.125 118.720 119.600 0.409 0.000 2.086 426 M HA -0.178 4.302 4.480 0.000 0.000 0.261 426 M C 2.300 179.095 176.300 0.825 0.000 1.067 426 M CA 1.970 57.618 55.300 0.580 0.000 1.116 426 M CB -0.808 31.932 32.600 0.233 0.000 1.348 426 M HN 0.259 nan 8.290 nan 0.000 0.407 427 T N -1.144 113.862 114.554 0.754 0.000 2.674 427 T HA -0.215 4.135 4.350 0.000 0.000 0.265 427 T C 1.715 176.758 174.700 0.571 0.000 1.039 427 T CA 1.908 64.464 62.100 0.761 0.000 1.150 427 T CB -0.564 68.777 68.868 0.788 0.000 0.864 427 T HN 0.437 nan 8.240 nan 0.000 0.427 428 H N 0.279 119.569 119.070 0.367 0.000 2.321 428 H HA -0.006 4.550 4.556 0.000 0.000 0.300 428 H C 1.696 176.990 175.328 -0.056 0.000 1.087 428 H CA 1.514 57.686 56.048 0.207 0.000 1.319 428 H CB -0.476 29.283 29.762 -0.006 0.000 1.379 428 H HN 0.362 nan 8.280 nan 0.000 0.501 429 F N -1.526 118.402 119.950 -0.036 0.000 2.387 429 F HA 0.066 4.593 4.527 0.000 0.000 0.294 429 F C 1.829 177.462 175.800 -0.280 0.000 1.093 429 F CA 0.296 58.028 58.000 -0.447 0.000 1.420 429 F CB -0.303 38.100 39.000 -0.995 0.000 1.086 429 F HN 0.116 nan 8.300 nan 0.000 0.531 430 F N -0.573 119.479 119.950 0.169 0.000 2.293 430 F HA -0.176 4.351 4.527 0.000 0.000 0.300 430 F C 2.726 178.564 175.800 0.063 0.000 1.086 430 F CA 1.374 59.485 58.000 0.185 0.000 1.375 430 F CB -0.660 38.550 39.000 0.350 0.000 1.045 430 F HN -0.074 nan 8.300 nan 0.000 0.516 431 S N 0.490 116.290 115.700 0.166 0.000 2.368 431 S HA -0.180 4.290 4.470 0.000 0.000 0.225 431 S C 2.082 176.651 174.600 -0.052 0.000 1.030 431 S CA 1.401 59.623 58.200 0.036 0.000 0.999 431 S CB -0.474 62.740 63.200 0.023 0.000 0.844 431 S HN 0.365 nan 8.310 nan 0.000 0.459 432 I N 1.230 121.703 120.570 -0.162 0.000 2.202 432 I HA -0.144 4.026 4.170 0.000 0.000 0.242 432 I C 2.212 178.289 176.117 -0.067 0.000 1.091 432 I CA 1.171 62.369 61.300 -0.170 0.000 1.368 432 I CB -0.360 37.463 38.000 -0.295 0.000 1.058 432 I HN 0.311 nan 8.210 nan 0.000 0.410 433 L N 0.094 121.285 121.223 -0.053 0.000 2.201 433 L HA -0.188 4.152 4.340 0.000 0.000 0.212 433 L C 2.456 179.347 176.870 0.036 0.000 1.105 433 L CA 0.999 55.835 54.840 -0.007 0.000 0.775 433 L CB -0.468 41.558 42.059 -0.055 0.000 0.913 433 L HN 0.300 nan 8.230 nan 0.000 0.440 434 L N -0.278 120.978 121.223 0.055 0.000 2.072 434 L HA -0.130 4.210 4.340 0.000 0.000 0.205 434 L C 2.875 179.763 176.870 0.031 0.000 1.079 434 L CA 1.109 55.987 54.840 0.063 0.000 0.752 434 L CB -0.565 41.536 42.059 0.069 0.000 0.906 434 L HN 0.208 nan 8.230 nan 0.000 0.436 435 A N -0.859 121.967 122.820 0.010 0.000 1.972 435 A HA -0.172 4.148 4.320 0.000 0.000 0.219 435 A C 1.992 179.581 177.584 0.008 0.000 1.169 435 A CA 1.271 53.307 52.037 -0.001 0.000 0.635 435 A CB -0.171 18.816 19.000 -0.022 0.000 0.810 435 A HN 0.442 nan 8.150 nan 0.000 0.446 436 Q N -0.785 119.024 119.800 0.015 0.000 2.219 436 Q HA 0.138 4.478 4.340 0.000 0.000 0.209 436 Q C -0.734 175.287 176.000 0.035 0.000 0.854 436 Q CA 0.086 55.905 55.803 0.026 0.000 0.960 436 Q CB 0.203 28.963 28.738 0.037 0.000 1.116 436 Q HN 0.763 nan 8.270 nan 0.000 0.500 437 E N 1.170 121.392 120.200 0.036 0.000 2.222 437 E HA -0.241 4.109 4.350 0.000 0.000 0.189 437 E C -0.304 176.326 176.600 0.050 0.000 1.415 437 E CA 0.297 56.724 56.400 0.044 0.000 0.689 437 E CB -0.881 28.841 29.700 0.037 0.000 1.107 437 E HN 0.374 nan 8.360 nan 0.000 0.350 438 Q N -0.105 119.728 119.800 0.056 0.000 2.089 438 Q HA 0.174 4.514 4.340 0.000 0.000 0.248 438 Q C 1.201 177.242 176.000 0.068 0.000 0.828 438 Q CA -0.216 55.624 55.803 0.062 0.000 1.102 438 Q CB 0.549 29.328 28.738 0.069 0.000 1.221 438 Q HN 0.362 nan 8.270 nan 0.000 0.455 439 L N 0.304 121.572 121.223 0.074 0.000 2.131 439 L HA -0.176 4.164 4.340 0.000 0.000 0.210 439 L C 1.684 178.612 176.870 0.096 0.000 1.092 439 L CA 1.484 56.379 54.840 0.091 0.000 0.759 439 L CB -0.106 42.036 42.059 0.139 0.000 0.903 439 L HN 0.257 nan 8.230 nan 0.000 0.435 440 E N -0.028 120.222 120.200 0.084 0.000 2.489 440 E HA -0.031 4.319 4.350 0.000 0.000 0.193 440 E C 0.637 177.278 176.600 0.068 0.000 1.057 440 E CA -0.043 56.403 56.400 0.077 0.000 0.866 440 E CB 0.132 29.872 29.700 0.067 0.000 0.916 440 E HN 0.303 nan 8.360 nan 0.000 0.500 441 K N 2.061 122.502 120.400 0.068 0.000 2.312 441 K HA 0.317 4.637 4.320 0.000 0.000 0.287 441 K C -0.447 176.193 176.600 0.067 0.000 1.062 441 K CA -0.271 56.054 56.287 0.063 0.000 0.934 441 K CB 0.819 33.356 32.500 0.062 0.000 1.027 441 K HN -0.089 nan 8.250 nan 0.000 0.478 442 A N 5.021 127.876 122.820 0.059 0.000 2.462 442 A HA 0.344 4.664 4.320 0.000 0.000 0.243 442 A C -0.525 177.087 177.584 0.047 0.000 1.076 442 A CA -0.238 51.831 52.037 0.054 0.000 0.773 442 A CB 0.176 19.210 19.000 0.057 0.000 1.010 442 A HN 0.768 nan 8.150 nan 0.000 0.493 443 L N 1.462 122.697 121.223 0.020 0.000 2.354 443 L HA 0.407 4.747 4.340 0.000 0.000 0.264 443 L C -0.888 175.965 176.870 -0.030 0.000 1.008 443 L CA -1.009 53.831 54.840 -0.000 0.000 0.819 443 L CB 2.112 44.148 42.059 -0.037 0.000 1.339 443 L HN 0.571 nan 8.230 nan 0.000 0.420 444 D N 1.020 121.414 120.400 -0.010 0.000 2.256 444 D HA 0.526 5.166 4.640 0.000 0.000 0.250 444 D C -0.600 175.645 176.300 -0.092 0.000 1.093 444 D CA -0.006 53.983 54.000 -0.018 0.000 0.882 444 D CB 1.394 42.228 40.800 0.056 0.000 1.185 444 D HN 0.586 nan 8.370 nan 0.000 0.437 445 C N 0.166 119.397 119.300 -0.116 0.000 3.291 445 C HA 0.606 5.066 4.460 0.000 0.000 0.316 445 C C -0.828 174.094 174.990 -0.112 0.000 1.391 445 C CA -1.017 57.913 59.018 -0.148 0.000 1.394 445 C CB 1.223 28.822 27.740 -0.234 0.000 1.744 445 C HN 0.466 nan 8.230 nan 0.000 0.461 446 Q N 0.753 120.492 119.800 -0.103 0.000 2.348 446 Q HA 0.640 4.980 4.340 0.000 0.000 0.265 446 Q C -1.137 174.814 176.000 -0.082 0.000 0.998 446 Q CA -0.122 55.640 55.803 -0.067 0.000 0.831 446 Q CB 1.511 30.222 28.738 -0.045 0.000 1.251 446 Q HN 0.684 nan 8.270 nan 0.000 0.456 447 I N 3.857 124.384 120.570 -0.072 0.000 2.390 447 I HA 0.157 4.328 4.170 0.000 0.000 0.283 447 I C -0.932 175.148 176.117 -0.062 0.000 1.016 447 I CA -0.769 60.381 61.300 -0.250 0.000 1.151 447 I CB 0.615 38.153 38.000 -0.769 0.000 1.293 447 I HN 0.721 nan 8.210 nan 0.000 0.458 448 Y N 4.854 125.144 120.300 -0.016 0.000 3.477 448 Y HA -0.237 4.314 4.550 0.000 0.000 0.216 448 Y C 1.441 177.281 175.900 -0.100 0.000 1.296 448 Y CA 0.934 58.998 58.100 -0.061 0.000 1.535 448 Y CB -1.975 36.400 38.460 -0.141 0.000 1.482 448 Y HN 0.945 nan 8.280 nan 0.000 0.597 449 G N -2.065 106.796 108.800 0.102 0.000 2.234 449 G HA2 -0.002 3.958 3.960 0.000 0.000 0.260 449 G HA3 -0.002 3.958 3.960 0.000 0.000 0.260 449 G C 0.435 175.334 174.900 -0.002 0.000 0.987 449 G CA 0.262 45.387 45.100 0.042 0.000 0.625 449 G HN 1.612 nan 8.290 nan 0.000 0.532 450 A N -0.719 122.091 122.820 -0.015 0.000 2.303 450 A HA 0.683 5.003 4.320 0.000 0.000 0.317 450 A C 0.520 177.868 177.584 -0.393 0.000 1.149 450 A CA 0.350 52.216 52.037 -0.284 0.000 0.822 450 A CB 1.212 19.946 19.000 -0.442 0.000 1.131 450 A HN 1.456 nan 8.150 nan 0.000 0.493 451 C N 2.013 120.980 119.300 -0.555 0.000 2.330 451 C HA 0.773 5.233 4.460 0.000 0.000 0.344 451 C C -0.983 173.463 174.990 -0.908 0.000 1.273 451 C CA -0.430 58.309 59.018 -0.465 0.000 1.879 451 C CB -1.199 26.445 27.740 -0.160 0.000 2.376 451 C HN 0.658 nan 8.230 nan 0.000 0.534 452 Y N 2.524 122.526 120.300 -0.497 0.000 2.499 452 Y HA 0.458 5.008 4.550 0.000 0.000 0.347 452 Y C 0.415 176.101 175.900 -0.355 0.000 0.987 452 Y CA -0.456 57.322 58.100 -0.536 0.000 1.044 452 Y CB 1.820 39.926 38.460 -0.589 0.000 1.245 452 Y HN 0.546 nan 8.280 nan 0.000 0.461 453 S N 3.160 118.787 115.700 -0.121 0.000 2.422 453 S HA 0.662 5.132 4.470 0.000 0.000 0.308 453 S C -0.933 173.698 174.600 0.051 0.000 1.097 453 S CA -0.377 57.821 58.200 -0.004 0.000 1.099 453 S CB -0.354 62.881 63.200 0.058 0.000 0.976 453 S HN 0.485 nan 8.310 nan 0.000 0.471 454 I N 3.901 124.490 120.570 0.032 0.000 2.466 454 I HA 0.334 4.504 4.170 0.000 0.000 0.289 454 I C -0.189 175.952 176.117 0.042 0.000 1.026 454 I CA -0.524 60.809 61.300 0.056 0.000 1.078 454 I CB 2.084 40.104 38.000 0.034 0.000 1.249 454 I HN 0.492 nan 8.210 nan 0.000 0.429 455 E N 7.391 127.633 120.200 0.071 0.000 2.152 455 E HA 0.173 4.523 4.350 0.000 0.000 0.285 455 E C -1.763 174.895 176.600 0.096 0.000 1.043 455 E CA -1.579 54.866 56.400 0.076 0.000 0.839 455 E CB 1.179 30.928 29.700 0.081 0.000 1.069 455 E HN 0.330 nan 8.360 nan 0.000 0.399 456 P HA -0.194 nan 4.420 nan 0.000 0.217 456 P C 1.008 178.466 177.300 0.263 0.000 1.148 456 P CA 1.097 64.284 63.100 0.145 0.000 0.828 456 P CB 0.208 31.945 31.700 0.062 0.000 0.783 457 L N -0.961 120.395 121.223 0.222 0.000 2.450 457 L HA -0.150 4.190 4.340 0.000 0.000 0.224 457 L C 1.337 178.321 176.870 0.190 0.000 1.149 457 L CA 1.135 56.120 54.840 0.242 0.000 0.816 457 L CB -0.721 41.444 42.059 0.177 0.000 0.932 457 L HN -0.047 nan 8.230 nan 0.000 0.449 458 D N -0.517 119.979 120.400 0.160 0.000 2.340 458 D HA 0.003 4.643 4.640 0.000 0.000 0.220 458 D C 2.218 178.597 176.300 0.133 0.000 1.039 458 D CA 0.357 54.427 54.000 0.117 0.000 0.866 458 D CB 0.218 41.071 40.800 0.087 0.000 0.913 458 D HN 0.264 nan 8.370 nan 0.000 0.523 459 L N 0.873 122.219 121.223 0.204 0.000 2.042 459 L HA -0.149 4.191 4.340 0.000 0.000 0.210 459 L C -0.471 176.527 176.870 0.212 0.000 1.076 459 L CA 1.452 56.427 54.840 0.225 0.000 0.749 459 L CB -1.403 40.857 42.059 0.335 0.000 0.893 459 L HN 0.055 nan 8.230 nan 0.000 0.432 460 P HA -0.190 nan 4.420 nan 0.000 0.215 460 P C 1.360 178.733 177.300 0.123 0.000 1.153 460 P CA 1.253 64.450 63.100 0.162 0.000 0.853 460 P CB 0.071 31.752 31.700 -0.031 0.000 0.788 461 Q N -0.733 119.092 119.800 0.041 0.000 2.016 461 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 461 Q C 2.210 178.201 176.000 -0.014 0.000 0.978 461 Q CA 1.329 57.126 55.803 -0.009 0.000 0.833 461 Q CB -0.996 27.725 28.738 -0.029 0.000 0.895 461 Q HN 0.224 nan 8.270 nan 0.000 0.427 462 I N 0.260 120.828 120.570 -0.003 0.000 2.151 462 I HA -0.326 3.844 4.170 0.000 0.000 0.243 462 I C 2.091 178.216 176.117 0.012 0.000 1.080 462 I CA 1.362 62.638 61.300 -0.041 0.000 1.339 462 I CB -0.389 37.626 38.000 0.025 0.000 1.039 462 I HN 0.206 nan 8.210 nan 0.000 0.409 463 I N 0.286 120.914 120.570 0.096 0.000 2.179 463 I HA -0.289 3.881 4.170 0.000 0.000 0.242 463 I C 2.658 178.760 176.117 -0.025 0.000 1.088 463 I CA 1.406 62.754 61.300 0.080 0.000 1.357 463 I CB -0.460 37.563 38.000 0.039 0.000 1.051 463 I HN 0.297 nan 8.210 nan 0.000 0.409 464 E N 1.203 121.421 120.200 0.031 0.000 2.049 464 E HA -0.267 4.083 4.350 0.000 0.000 0.198 464 E C 2.439 179.006 176.600 -0.054 0.000 1.007 464 E CA 1.354 57.752 56.400 -0.003 0.000 0.809 464 E CB 0.077 29.789 29.700 0.020 0.000 0.749 464 E HN 0.301 nan 8.360 nan 0.000 0.450 465 R N 0.079 120.534 120.500 -0.074 0.000 2.073 465 R HA -0.114 4.226 4.340 0.000 0.000 0.234 465 R C 2.557 178.765 176.300 -0.154 0.000 1.134 465 R CA 1.074 57.106 56.100 -0.114 0.000 0.952 465 R CB -0.619 29.591 30.300 -0.149 0.000 0.850 465 R HN 0.358 nan 8.270 nan 0.000 0.433 466 L N -0.663 120.441 121.223 -0.199 0.000 2.240 466 L HA -0.058 4.282 4.340 0.000 0.000 0.211 466 L C 1.630 178.179 176.870 -0.534 0.000 1.106 466 L CA 0.977 55.584 54.840 -0.388 0.000 0.793 466 L CB -0.231 41.531 42.059 -0.495 0.000 0.927 466 L HN 0.277 nan 8.230 nan 0.000 0.446 467 H N -1.083 117.901 119.070 -0.144 0.000 3.360 467 H HA 0.276 4.832 4.556 0.000 0.000 0.262 467 H C 0.879 176.114 175.328 -0.154 0.000 1.149 467 H CA 0.629 56.582 56.048 -0.158 0.000 1.181 467 H CB 1.007 30.643 29.762 -0.210 0.000 1.564 467 H HN 0.239 nan 8.280 nan 0.000 0.565 468 G N 1.430 110.201 108.800 -0.047 0.000 2.825 468 G HA2 -0.260 3.700 3.960 0.000 0.000 0.684 468 G HA3 -0.260 3.700 3.960 0.000 0.000 0.684 468 G C 0.762 175.619 174.900 -0.072 0.000 1.528 468 G CA -0.110 44.962 45.100 -0.046 0.000 0.963 468 G HN 0.278 nan 8.290 nan 0.000 0.577 469 L N 1.192 122.416 121.223 0.002 0.000 2.551 469 L HA -0.096 4.244 4.340 0.000 0.000 0.230 469 L C 3.008 179.917 176.870 0.065 0.000 1.163 469 L CA 1.835 56.736 54.840 0.101 0.000 0.826 469 L CB -0.383 41.775 42.059 0.165 0.000 0.943 469 L HN 0.882 nan 8.230 nan 0.000 0.452 470 S N -0.214 115.474 115.700 -0.021 0.000 2.453 470 S HA -0.072 4.398 4.470 0.000 0.000 0.231 470 S C 2.086 176.619 174.600 -0.112 0.000 1.005 470 S CA 0.589 58.770 58.200 -0.032 0.000 0.949 470 S CB -0.104 63.070 63.200 -0.043 0.000 0.774 470 S HN 0.348 nan 8.310 nan 0.000 0.510 471 A N 0.249 122.912 122.820 -0.262 0.000 2.178 471 A HA 0.228 4.548 4.320 0.000 0.000 0.218 471 A C 1.114 178.482 177.584 -0.359 0.000 1.157 471 A CA 0.646 52.433 52.037 -0.417 0.000 0.689 471 A CB -0.754 17.883 19.000 -0.606 0.000 0.787 471 A HN 0.598 nan 8.150 nan 0.000 0.465 472 F N -0.124 119.840 119.950 0.023 0.000 2.639 472 F HA 0.211 4.738 4.527 0.000 0.000 0.300 472 F C 1.196 177.060 175.800 0.107 0.000 1.109 472 F CA 0.066 58.117 58.000 0.084 0.000 1.335 472 F CB 0.160 39.255 39.000 0.159 0.000 1.014 472 F HN 0.218 nan 8.300 nan 0.000 0.537 473 S N -1.368 114.453 115.700 0.202 0.000 2.952 473 S HA 0.239 4.709 4.470 0.000 0.000 0.238 473 S C -0.458 174.224 174.600 0.136 0.000 0.780 473 S CA -0.495 57.820 58.200 0.191 0.000 1.150 473 S CB -0.996 62.313 63.200 0.183 0.000 1.320 473 S HN 0.012 nan 8.310 nan 0.000 0.540 474 L N 3.344 124.567 121.223 0.000 0.000 2.416 474 L HA 0.539 4.879 4.340 0.000 0.000 0.272 474 L C 0.582 177.354 176.870 -0.163 0.000 1.161 474 L CA 0.076 54.792 54.840 -0.207 0.000 0.845 474 L CB 0.178 41.980 42.059 -0.428 0.000 1.119 474 L HN 0.710 nan 8.230 nan 0.000 0.464 475 H N -1.240 117.653 119.070 -0.294 0.000 2.960 475 H HA 0.435 4.991 4.556 0.000 0.000 0.338 475 H C -0.247 174.962 175.328 -0.198 0.000 1.261 475 H CA -0.984 54.962 56.048 -0.170 0.000 1.136 475 H CB 1.140 30.903 29.762 0.001 0.000 1.875 475 H HN 0.422 nan 8.280 nan 0.000 0.550 476 S N -0.665 115.090 115.700 0.092 0.000 3.572 476 S HA -0.239 4.231 4.470 0.000 0.000 0.394 476 S C -0.600 174.018 174.600 0.029 0.000 0.923 476 S CA 0.410 58.684 58.200 0.123 0.000 1.291 476 S CB -2.608 60.686 63.200 0.157 0.000 0.914 476 S HN 0.530 nan 8.310 nan 0.000 0.545 477 Y N 1.769 122.112 120.300 0.072 0.000 2.385 477 Y HA 0.299 4.849 4.550 0.000 0.000 0.346 477 Y C 1.457 177.405 175.900 0.081 0.000 1.270 477 Y CA 0.414 58.552 58.100 0.064 0.000 1.472 477 Y CB 0.392 38.885 38.460 0.055 0.000 1.354 477 Y HN 0.571 nan 8.280 nan 0.000 0.611 478 S N 1.267 117.113 115.700 0.243 0.000 2.576 478 S HA 0.148 4.618 4.470 0.000 0.000 0.276 478 S C -2.036 172.647 174.600 0.139 0.000 1.339 478 S CA -1.158 57.130 58.200 0.146 0.000 1.039 478 S CB 1.268 64.525 63.200 0.096 0.000 0.902 478 S HN 0.424 nan 8.310 nan 0.000 0.516 479 P HA -0.050 nan 4.420 nan 0.000 0.216 479 P C 1.710 179.052 177.300 0.069 0.000 1.150 479 P CA 1.745 64.895 63.100 0.083 0.000 0.843 479 P CB -0.417 31.323 31.700 0.066 0.000 0.787 480 G N -0.212 108.624 108.800 0.061 0.000 2.418 480 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 480 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 480 G C 1.667 176.598 174.900 0.053 0.000 1.158 480 G CA 0.905 46.033 45.100 0.046 0.000 0.771 480 G HN 0.255 nan 8.290 nan 0.000 0.545 481 E N 0.639 120.889 120.200 0.082 0.000 2.047 481 E HA -0.043 4.307 4.350 0.000 0.000 0.191 481 E C 2.403 179.048 176.600 0.075 0.000 0.987 481 E CA 0.795 57.255 56.400 0.101 0.000 0.799 481 E CB -0.418 29.396 29.700 0.190 0.000 0.752 481 E HN 0.473 nan 8.360 nan 0.000 0.449 482 I N 0.857 121.477 120.570 0.083 0.000 2.286 482 I HA -0.266 3.904 4.170 0.000 0.000 0.248 482 I C 1.922 178.064 176.117 0.043 0.000 1.115 482 I CA 0.851 62.185 61.300 0.057 0.000 1.392 482 I CB -0.330 37.719 38.000 0.083 0.000 1.065 482 I HN 0.143 nan 8.210 nan 0.000 0.418 483 N N 0.661 119.387 118.700 0.043 0.000 2.104 483 N HA -0.221 4.519 4.740 0.000 0.000 0.190 483 N C 1.936 177.456 175.510 0.016 0.000 1.024 483 N CA 1.300 54.369 53.050 0.031 0.000 0.853 483 N CB -0.355 38.150 38.487 0.030 0.000 1.008 483 N HN 0.330 nan 8.380 nan 0.000 0.424 484 R N 0.590 121.096 120.500 0.009 0.000 2.090 484 R HA 0.017 4.357 4.340 0.000 0.000 0.228 484 R C 1.892 178.168 176.300 -0.039 0.000 1.110 484 R CA 0.684 56.773 56.100 -0.017 0.000 0.973 484 R CB -0.073 30.211 30.300 -0.026 0.000 0.869 484 R HN -0.040 nan 8.270 nan 0.000 0.440 485 V N 1.231 121.130 119.914 -0.026 0.000 2.295 485 V HA -0.249 3.871 4.120 0.000 0.000 0.246 485 V C 2.503 178.590 176.094 -0.013 0.000 1.049 485 V CA 1.999 64.278 62.300 -0.035 0.000 1.024 485 V CB -0.862 30.966 31.823 0.007 0.000 0.648 485 V HN 0.543 nan 8.190 nan 0.000 0.447 486 A N -0.227 122.599 122.820 0.010 0.000 1.908 486 A HA -0.285 4.035 4.320 0.000 0.000 0.218 486 A C 2.596 180.192 177.584 0.021 0.000 1.181 486 A CA 2.530 54.582 52.037 0.025 0.000 0.627 486 A CB -0.916 18.104 19.000 0.033 0.000 0.818 486 A HN 0.550 nan 8.150 nan 0.000 0.445 487 S N -1.153 114.553 115.700 0.010 0.000 2.356 487 S HA -0.227 4.243 4.470 0.000 0.000 0.223 487 S C 2.117 176.722 174.600 0.008 0.000 1.032 487 S CA 1.747 59.954 58.200 0.011 0.000 1.005 487 S CB -1.096 62.105 63.200 0.003 0.000 0.867 487 S HN 0.822 nan 8.310 nan 0.000 0.449 488 C N 1.461 120.752 119.300 -0.016 0.000 2.425 488 C HA 0.065 4.525 4.460 0.000 0.000 0.277 488 C C 2.552 177.543 174.990 0.001 0.000 1.280 488 C CA 0.894 59.895 59.018 -0.028 0.000 1.744 488 C CB -1.780 25.905 27.740 -0.092 0.000 1.989 488 C HN 0.700 nan 8.230 nan 0.000 0.491 489 L N 0.488 121.718 121.223 0.011 0.000 2.017 489 L HA -0.117 4.223 4.340 0.000 0.000 0.208 489 L C 3.007 179.902 176.870 0.041 0.000 1.073 489 L CA 1.882 56.744 54.840 0.036 0.000 0.745 489 L CB -0.940 41.156 42.059 0.060 0.000 0.894 489 L HN 0.353 nan 8.230 nan 0.000 0.432 490 R N 0.115 120.645 120.500 0.051 0.000 2.120 490 R HA -0.151 4.189 4.340 0.000 0.000 0.234 490 R C 2.308 178.686 176.300 0.130 0.000 1.123 490 R CA 0.894 57.041 56.100 0.077 0.000 0.975 490 R CB -0.262 30.079 30.300 0.067 0.000 0.866 490 R HN 0.324 nan 8.270 nan 0.000 0.446 491 K N 1.057 121.518 120.400 0.101 0.000 2.026 491 K HA -0.106 4.214 4.320 0.000 0.000 0.208 491 K C 1.788 178.525 176.600 0.230 0.000 1.048 491 K CA 1.317 57.681 56.287 0.128 0.000 0.929 491 K CB 0.060 32.603 32.500 0.072 0.000 0.713 491 K HN 0.157 nan 8.250 nan 0.000 0.439 492 L N -1.058 120.249 121.223 0.140 0.000 2.554 492 L HA 0.183 4.523 4.340 0.000 0.000 0.225 492 L C 0.855 177.643 176.870 -0.136 0.000 1.104 492 L CA 0.352 55.254 54.840 0.105 0.000 0.866 492 L CB 0.530 42.626 42.059 0.062 0.000 1.047 492 L HN 0.426 nan 8.230 nan 0.000 0.468 493 G N 1.151 109.809 108.800 -0.236 0.000 2.248 493 G HA2 -0.208 3.752 3.960 0.000 0.000 0.263 493 G HA3 -0.208 3.752 3.960 0.000 0.000 0.263 493 G C -0.072 174.715 174.900 -0.189 0.000 1.082 493 G CA -0.084 44.734 45.100 -0.470 0.000 0.863 493 G HN 0.052 nan 8.290 nan 0.000 0.495 494 V N 0.740 120.632 119.914 -0.037 0.000 2.583 494 V HA 0.367 4.487 4.120 0.000 0.000 0.287 494 V C -1.069 175.095 176.094 0.117 0.000 1.051 494 V CA -1.414 60.941 62.300 0.092 0.000 1.010 494 V CB 1.221 33.135 31.823 0.151 0.000 0.988 494 V HN 0.239 nan 8.190 nan 0.000 0.478 495 P HA 0.096 nan 4.420 nan 0.000 0.265 495 P C -2.346 175.045 177.300 0.151 0.000 1.187 495 P CA -0.578 62.521 63.100 -0.003 0.000 0.766 495 P CB -0.184 31.329 31.700 -0.311 0.000 0.820 496 P HA 0.053 nan 4.420 nan 0.000 0.273 496 P C 0.563 178.012 177.300 0.248 0.000 1.250 496 P CA -0.014 63.174 63.100 0.147 0.000 0.793 496 P CB 0.715 32.460 31.700 0.075 0.000 1.011 497 L N -0.098 121.275 121.223 0.250 0.000 2.622 497 L HA -0.043 4.297 4.340 0.000 0.000 0.233 497 L C 2.626 179.671 176.870 0.291 0.000 1.156 497 L CA 0.714 55.746 54.840 0.319 0.000 0.866 497 L CB -0.708 41.471 42.059 0.201 0.000 0.980 497 L HN 0.375 nan 8.230 nan 0.000 0.448 498 R N -1.042 119.573 120.500 0.192 0.000 2.100 498 R HA -0.012 4.328 4.340 0.000 0.000 0.220 498 R C 2.017 178.399 176.300 0.136 0.000 1.091 498 R CA 0.760 56.956 56.100 0.160 0.000 0.986 498 R CB -0.865 29.492 30.300 0.096 0.000 0.888 498 R HN 0.113 nan 8.270 nan 0.000 0.444 499 V N 1.036 120.971 119.914 0.036 0.000 2.295 499 V HA -0.210 3.910 4.120 0.000 0.000 0.246 499 V C 1.984 178.063 176.094 -0.024 0.000 1.049 499 V CA 1.899 64.136 62.300 -0.104 0.000 1.024 499 V CB -0.627 31.015 31.823 -0.302 0.000 0.648 499 V HN 0.355 nan 8.190 nan 0.000 0.447 500 W N -0.023 121.379 121.300 0.171 0.000 2.358 500 W HA -0.138 4.522 4.660 0.000 0.000 0.303 500 W C 2.739 179.468 176.519 0.351 0.000 1.208 500 W CA 1.533 59.028 57.345 0.249 0.000 1.274 500 W CB -0.347 29.260 29.460 0.245 0.000 1.138 500 W HN 0.049 nan 8.180 nan 0.000 0.515 501 R N -0.232 120.612 120.500 0.574 0.000 2.091 501 R HA -0.257 4.083 4.340 0.000 0.000 0.238 501 R C 2.069 178.495 176.300 0.209 0.000 1.136 501 R CA 2.256 58.630 56.100 0.457 0.000 0.959 501 R CB -0.713 29.819 30.300 0.388 0.000 0.856 501 R HN 0.324 nan 8.270 nan 0.000 0.437 502 H N -0.062 119.070 119.070 0.103 0.000 2.299 502 H HA -0.031 4.525 4.556 0.000 0.000 0.302 502 H C 2.141 177.461 175.328 -0.014 0.000 1.078 502 H CA 2.104 58.161 56.048 0.014 0.000 1.323 502 H CB 0.140 29.898 29.762 -0.007 0.000 1.381 502 H HN 0.137 nan 8.280 nan 0.000 0.498 503 R N 0.071 120.696 120.500 0.208 0.000 2.103 503 R HA -0.145 4.196 4.340 0.000 0.000 0.242 503 R C 2.527 178.830 176.300 0.004 0.000 1.142 503 R CA 1.092 57.257 56.100 0.108 0.000 0.960 503 R CB -0.403 29.963 30.300 0.110 0.000 0.858 503 R HN 0.406 nan 8.270 nan 0.000 0.439 504 A N 1.184 124.030 122.820 0.044 0.000 2.019 504 A HA -0.132 4.188 4.320 0.000 0.000 0.219 504 A C 2.040 179.397 177.584 -0.379 0.000 1.164 504 A CA 0.975 52.907 52.037 -0.176 0.000 0.644 504 A CB -0.302 18.667 19.000 -0.052 0.000 0.805 504 A HN 0.215 nan 8.150 nan 0.000 0.449 505 R N -0.578 119.751 120.500 -0.285 0.000 2.075 505 R HA -0.105 4.235 4.340 0.000 0.000 0.232 505 R C 2.679 178.814 176.300 -0.274 0.000 1.126 505 R CA 1.513 57.436 56.100 -0.296 0.000 0.963 505 R CB -0.450 29.678 30.300 -0.286 0.000 0.858 505 R HN 0.604 nan 8.270 nan 0.000 0.435 506 S N 0.497 116.051 115.700 -0.244 0.000 2.348 506 S HA -0.118 4.352 4.470 0.000 0.000 0.221 506 S C 2.125 176.603 174.600 -0.204 0.000 1.033 506 S CA 1.478 59.566 58.200 -0.187 0.000 1.010 506 S CB -0.282 62.842 63.200 -0.127 0.000 0.891 506 S HN 0.108 nan 8.310 nan 0.000 0.442 507 V N 2.726 122.481 119.914 -0.264 0.000 2.324 507 V HA -0.197 3.923 4.120 0.000 0.000 0.250 507 V C 2.836 178.673 176.094 -0.428 0.000 1.060 507 V CA 2.417 64.513 62.300 -0.342 0.000 1.042 507 V CB -0.893 30.643 31.823 -0.478 0.000 0.650 507 V HN 0.556 nan 8.190 nan 0.000 0.450 508 R N 0.067 120.241 120.500 -0.542 0.000 2.081 508 R HA -0.144 4.196 4.340 0.000 0.000 0.235 508 R C 2.288 178.471 176.300 -0.195 0.000 1.131 508 R CA 1.677 57.559 56.100 -0.365 0.000 0.960 508 R CB -0.430 29.682 30.300 -0.313 0.000 0.856 508 R HN 0.476 nan 8.270 nan 0.000 0.436 509 A N 1.146 123.855 122.820 -0.185 0.000 1.902 509 A HA -0.152 4.168 4.320 0.000 0.000 0.217 509 A C 2.200 179.730 177.584 -0.091 0.000 1.181 509 A CA 1.415 53.376 52.037 -0.126 0.000 0.623 509 A CB -0.401 18.524 19.000 -0.125 0.000 0.818 509 A HN 0.369 nan 8.150 nan 0.000 0.443 510 R N -0.488 119.957 120.500 -0.091 0.000 2.081 510 R HA -0.018 4.322 4.340 0.000 0.000 0.235 510 R C 2.055 178.341 176.300 -0.023 0.000 1.131 510 R CA 1.421 57.491 56.100 -0.050 0.000 0.960 510 R CB -0.501 29.774 30.300 -0.043 0.000 0.856 510 R HN 0.504 nan 8.270 nan 0.000 0.436 511 L N 0.449 121.654 121.223 -0.029 0.000 2.017 511 L HA -0.195 4.145 4.340 0.000 0.000 0.208 511 L C 2.290 179.163 176.870 0.005 0.000 1.073 511 L CA 1.258 56.108 54.840 0.015 0.000 0.745 511 L CB -0.452 41.620 42.059 0.022 0.000 0.894 511 L HN 0.219 nan 8.230 nan 0.000 0.432 512 L N -0.966 120.241 121.223 -0.026 0.000 2.127 512 L HA -0.204 4.136 4.340 0.000 0.000 0.211 512 L C 2.592 179.451 176.870 -0.017 0.000 1.089 512 L CA 0.931 55.754 54.840 -0.028 0.000 0.757 512 L CB -0.506 41.522 42.059 -0.053 0.000 0.899 512 L HN 0.183 nan 8.230 nan 0.000 0.434 513 S N -0.709 114.981 115.700 -0.018 0.000 2.447 513 S HA -0.129 4.341 4.470 0.000 0.000 0.233 513 S C 1.840 176.441 174.600 0.003 0.000 1.006 513 S CA 0.833 59.026 58.200 -0.011 0.000 0.957 513 S CB -0.083 63.108 63.200 -0.015 0.000 0.773 513 S HN 0.482 nan 8.310 nan 0.000 0.507 514 Q N 0.553 120.362 119.800 0.015 0.000 2.389 514 Q HA 0.218 4.558 4.340 0.000 0.000 0.204 514 Q C 1.422 177.439 176.000 0.027 0.000 0.944 514 Q CA 0.512 56.332 55.803 0.027 0.000 0.908 514 Q CB -0.429 28.337 28.738 0.046 0.000 1.002 514 Q HN 0.493 nan 8.270 nan 0.000 0.493 515 G N 0.690 109.503 108.800 0.021 0.000 2.740 515 G HA2 -0.146 3.814 3.960 0.000 0.000 0.250 515 G HA3 -0.146 3.814 3.960 0.000 0.000 0.250 515 G C 0.514 175.435 174.900 0.035 0.000 1.358 515 G CA 0.289 45.402 45.100 0.022 0.000 0.897 515 G HN 0.734 nan 8.290 nan 0.000 0.567 516 G N -0.899 107.922 108.800 0.034 0.000 2.574 516 G HA2 -0.254 3.706 3.960 0.000 0.000 0.282 516 G HA3 -0.254 3.706 3.960 0.000 0.000 0.282 516 G C 1.232 176.166 174.900 0.057 0.000 1.257 516 G CA 1.422 46.547 45.100 0.043 0.000 0.956 516 G HN 1.454 nan 8.290 nan 0.000 0.560 517 R N 0.084 120.625 120.500 0.068 0.000 2.091 517 R HA -0.052 4.288 4.340 0.000 0.000 0.238 517 R C 3.226 179.592 176.300 0.109 0.000 1.136 517 R CA 2.161 58.313 56.100 0.087 0.000 0.959 517 R CB -0.707 29.649 30.300 0.094 0.000 0.856 517 R HN 0.736 nan 8.270 nan 0.000 0.437 518 A N 1.390 124.279 122.820 0.115 0.000 1.908 518 A HA -0.137 4.183 4.320 0.000 0.000 0.218 518 A C 2.419 180.056 177.584 0.089 0.000 1.181 518 A CA 1.735 53.853 52.037 0.136 0.000 0.627 518 A CB -0.608 18.471 19.000 0.132 0.000 0.818 518 A HN 0.412 nan 8.150 nan 0.000 0.445 519 A N -0.730 122.125 122.820 0.059 0.000 1.883 519 A HA -0.117 4.203 4.320 0.000 0.000 0.217 519 A C 2.311 179.909 177.584 0.024 0.000 1.186 519 A CA 2.394 54.448 52.037 0.027 0.000 0.624 519 A CB -1.421 17.589 19.000 0.017 0.000 0.822 519 A HN 0.464 nan 8.150 nan 0.000 0.444 520 T N -0.688 113.901 114.554 0.058 0.000 2.720 520 T HA -0.223 4.127 4.350 0.000 0.000 0.268 520 T C 1.880 176.634 174.700 0.090 0.000 1.037 520 T CA 1.539 63.703 62.100 0.107 0.000 1.144 520 T CB -0.852 68.094 68.868 0.131 0.000 0.864 520 T HN 0.559 nan 8.240 nan 0.000 0.444 521 C N 1.431 120.767 119.300 0.060 0.000 2.413 521 C HA 0.019 4.479 4.460 0.000 0.000 0.276 521 C C 3.153 178.130 174.990 -0.023 0.000 1.248 521 C CA 0.550 59.563 59.018 -0.008 0.000 1.742 521 C CB -1.585 26.164 27.740 0.014 0.000 2.017 521 C HN 0.750 nan 8.230 nan 0.000 0.481 522 G N 0.037 108.854 108.800 0.028 0.000 2.421 522 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 522 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 522 G C 1.595 176.478 174.900 -0.027 0.000 1.171 522 G CA 1.220 46.355 45.100 0.059 0.000 0.775 522 G HN 0.629 nan 8.290 nan 0.000 0.543 523 K N -0.675 119.651 120.400 -0.124 0.000 1.978 523 K HA -0.146 4.174 4.320 0.000 0.000 0.214 523 K C 2.303 178.627 176.600 -0.460 0.000 1.049 523 K CA 1.742 57.843 56.287 -0.310 0.000 0.939 523 K CB -0.348 31.920 32.500 -0.387 0.000 0.721 523 K HN 0.417 nan 8.250 nan 0.000 0.441 524 Y N 0.543 120.628 120.300 -0.359 0.000 2.206 524 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 524 Y C 2.091 177.578 175.900 -0.688 0.000 1.123 524 Y CA 0.861 58.517 58.100 -0.740 0.000 1.142 524 Y CB -0.158 37.530 38.460 -1.288 0.000 1.006 524 Y HN -0.001 nan 8.280 nan 0.000 0.518 525 L N -1.745 119.255 121.223 -0.371 0.000 2.141 525 L HA -0.168 4.172 4.340 0.000 0.000 0.209 525 L C 0.848 177.509 176.870 -0.348 0.000 1.094 525 L CA 1.346 55.988 54.840 -0.330 0.000 0.763 525 L CB -0.316 41.364 42.059 -0.632 0.000 0.908 525 L HN 0.186 nan 8.230 nan 0.000 0.437 526 F N -1.561 118.345 119.950 -0.073 0.000 2.698 526 F HA 0.162 4.689 4.527 0.000 0.000 0.304 526 F C 1.627 177.124 175.800 -0.505 0.000 1.108 526 F CA -0.380 57.419 58.000 -0.334 0.000 1.263 526 F CB -0.416 38.383 39.000 -0.334 0.000 1.013 526 F HN -0.056 nan 8.300 nan 0.000 0.532 527 N N 1.034 119.663 118.700 -0.119 0.000 2.289 527 N HA -0.195 4.545 4.740 0.000 0.000 0.184 527 N C 2.004 177.489 175.510 -0.041 0.000 1.016 527 N CA 1.615 54.608 53.050 -0.096 0.000 0.872 527 N CB -0.209 38.250 38.487 -0.047 0.000 0.973 527 N HN 0.507 nan 8.380 nan 0.000 0.433 528 W N -0.217 121.132 121.300 0.081 0.000 2.392 528 W HA 0.071 4.731 4.660 0.000 0.000 0.279 528 W C 1.429 178.008 176.519 0.100 0.000 1.225 528 W CA 0.759 58.160 57.345 0.094 0.000 1.233 528 W CB -1.034 28.494 29.460 0.113 0.000 1.122 528 W HN 0.071 nan 8.180 nan 0.000 0.561 529 A N 1.525 123.936 122.820 -0.683 0.000 2.016 529 A HA 0.126 4.446 4.320 0.000 0.000 0.217 529 A C 1.291 178.725 177.584 -0.249 0.000 1.162 529 A CA 1.377 53.013 52.037 -0.668 0.000 0.662 529 A CB -0.933 17.462 19.000 -1.009 0.000 0.812 529 A HN 0.115 nan 8.150 nan 0.000 0.450 530 V N -3.625 116.176 119.914 -0.188 0.000 2.973 530 V HA 0.386 4.506 4.120 0.000 0.000 0.314 530 V C 0.859 176.922 176.094 -0.051 0.000 1.066 530 V CA -0.841 61.390 62.300 -0.114 0.000 1.021 530 V CB 1.236 32.984 31.823 -0.124 0.000 1.076 530 V HN 0.272 nan 8.190 nan 0.000 0.462 531 K N 0.130 120.505 120.400 -0.042 0.000 2.005 531 K HA 0.064 4.384 4.320 0.000 0.000 0.206 531 K C 0.935 177.520 176.600 -0.026 0.000 1.044 531 K CA 1.410 57.684 56.287 -0.021 0.000 0.942 531 K CB -0.028 32.461 32.500 -0.019 0.000 0.727 531 K HN 0.767 nan 8.250 nan 0.000 0.439 532 T N 2.426 116.959 114.554 -0.036 0.000 2.767 532 T HA 0.199 4.549 4.350 0.000 0.000 0.284 532 T C -0.961 173.711 174.700 -0.046 0.000 0.973 532 T CA -0.771 61.307 62.100 -0.037 0.000 0.996 532 T CB 0.638 69.486 68.868 -0.034 0.000 0.927 532 T HN -0.000 nan 8.240 nan 0.000 0.456 533 K N 4.362 124.737 120.400 -0.042 0.000 2.138 533 K HA 0.465 4.785 4.320 0.000 0.000 0.263 533 K C -0.199 176.363 176.600 -0.064 0.000 0.965 533 K CA -0.969 55.288 56.287 -0.050 0.000 0.868 533 K CB 1.769 34.252 32.500 -0.027 0.000 1.083 533 K HN 0.345 nan 8.250 nan 0.000 0.443 534 L N 1.547 122.713 121.223 -0.096 0.000 2.394 534 L HA 0.012 4.352 4.340 0.000 0.000 0.229 534 L C 0.391 177.194 176.870 -0.113 0.000 1.225 534 L CA 0.370 55.138 54.840 -0.120 0.000 0.829 534 L CB 0.084 42.036 42.059 -0.178 0.000 1.195 534 L HN 0.481 nan 8.230 nan 0.000 0.548 535 K N 1.031 121.355 120.400 -0.127 0.000 2.292 535 K HA 0.247 4.567 4.320 0.000 0.000 0.290 535 K C -0.936 175.628 176.600 -0.061 0.000 1.083 535 K CA 0.530 56.772 56.287 -0.074 0.000 0.918 535 K CB -0.361 32.109 32.500 -0.050 0.000 1.089 535 K HN 0.386 nan 8.250 nan 0.000 0.473 536 L N 5.623 126.852 121.223 0.011 0.000 2.399 536 L HA 0.185 4.526 4.340 0.000 0.000 0.257 536 L C 0.191 177.152 176.870 0.152 0.000 1.236 536 L CA -0.414 54.490 54.840 0.107 0.000 1.144 536 L CB -0.708 41.417 42.059 0.110 0.000 1.379 536 L HN 0.727 nan 8.230 nan 0.000 0.414 537 T N -1.452 113.223 114.554 0.202 0.000 2.942 537 T HA 0.633 4.983 4.350 0.000 0.000 0.289 537 T C -2.538 172.276 174.700 0.191 0.000 1.044 537 T CA -2.353 59.844 62.100 0.162 0.000 1.023 537 T CB 1.932 70.865 68.868 0.108 0.000 1.123 537 T HN -0.054 nan 8.240 nan 0.000 0.512 538 P HA 0.200 nan 4.420 nan 0.000 0.271 538 P C -0.598 176.697 177.300 -0.008 0.000 1.233 538 P CA -0.246 62.867 63.100 0.022 0.000 0.795 538 P CB 0.261 31.970 31.700 0.015 0.000 0.936 539 I N 2.492 123.002 120.570 -0.101 0.000 2.304 539 I HA 0.146 4.316 4.170 0.000 0.000 0.291 539 I C -1.164 174.929 176.117 -0.040 0.000 1.018 539 I CA -1.871 59.361 61.300 -0.113 0.000 1.260 539 I CB 1.207 39.065 38.000 -0.236 0.000 1.390 539 I HN 0.340 nan 8.210 nan 0.000 0.475 540 P HA -0.277 nan 4.420 nan 0.000 0.225 540 P C 0.209 177.506 177.300 -0.005 0.000 1.154 540 P CA 1.383 64.487 63.100 0.006 0.000 0.933 540 P CB 0.189 31.901 31.700 0.019 0.000 0.790 541 A N -2.607 120.206 122.820 -0.012 0.000 3.159 541 A HA 0.668 4.988 4.320 0.000 0.000 0.330 541 A C 0.946 178.514 177.584 -0.028 0.000 1.032 541 A CA 0.190 52.217 52.037 -0.015 0.000 0.841 541 A CB 0.325 19.321 19.000 -0.006 0.000 1.093 541 A HN 0.122 nan 8.150 nan 0.000 0.478 542 A N -0.020 122.776 122.820 -0.040 0.000 1.924 542 A HA 0.236 4.556 4.320 0.000 0.000 0.211 542 A C 1.426 178.975 177.584 -0.059 0.000 1.198 542 A CA 1.151 53.155 52.037 -0.055 0.000 0.657 542 A CB -0.086 18.872 19.000 -0.069 0.000 0.852 542 A HN 0.588 nan 8.150 nan 0.000 0.454 543 S N 0.552 116.220 115.700 -0.052 0.000 2.994 543 S HA 0.206 4.676 4.470 0.000 0.000 0.247 543 S C 0.436 175.004 174.600 -0.054 0.000 1.323 543 S CA -0.059 58.106 58.200 -0.058 0.000 1.246 543 S CB -0.219 62.953 63.200 -0.048 0.000 0.994 543 S HN 0.572 nan 8.310 nan 0.000 0.484 544 Q N 1.179 120.947 119.800 -0.055 0.000 2.106 544 Q HA 0.388 4.728 4.340 0.000 0.000 0.273 544 Q C -0.960 175.009 176.000 -0.050 0.000 0.853 544 Q CA 0.023 55.800 55.803 -0.043 0.000 1.118 544 Q CB 0.489 29.210 28.738 -0.028 0.000 1.240 544 Q HN 0.428 nan 8.270 nan 0.000 0.445 545 L N 0.308 121.483 121.223 -0.080 0.000 2.370 545 L HA 0.415 4.756 4.340 0.000 0.000 0.266 545 L C -0.785 176.006 176.870 -0.131 0.000 1.002 545 L CA -0.732 54.051 54.840 -0.096 0.000 0.818 545 L CB 2.099 44.084 42.059 -0.124 0.000 1.325 545 L HN 0.025 nan 8.230 nan 0.000 0.418 546 D N 2.726 123.066 120.400 -0.100 0.000 2.508 546 D HA 0.150 4.790 4.640 0.000 0.000 0.224 546 D C 0.557 176.739 176.300 -0.197 0.000 1.171 546 D CA 0.039 53.983 54.000 -0.094 0.000 1.006 546 D CB 0.641 41.432 40.800 -0.016 0.000 1.073 546 D HN 0.245 nan 8.370 nan 0.000 0.513 547 L N 1.719 122.738 121.223 -0.341 0.000 2.567 547 L HA 0.096 4.436 4.340 0.000 0.000 0.225 547 L C 0.976 177.649 176.870 -0.328 0.000 1.119 547 L CA 0.166 54.595 54.840 -0.686 0.000 0.871 547 L CB -0.280 41.358 42.059 -0.702 0.000 1.036 547 L HN 0.236 nan 8.230 nan 0.000 0.459 548 S N -0.770 114.861 115.700 -0.115 0.000 2.560 548 S HA 0.422 4.892 4.470 0.000 0.000 0.284 548 S C 1.350 176.006 174.600 0.092 0.000 1.327 548 S CA 0.039 58.243 58.200 0.007 0.000 1.055 548 S CB 0.880 64.081 63.200 0.002 0.000 0.868 548 S HN 0.542 nan 8.310 nan 0.000 0.506 549 G N 1.798 110.673 108.800 0.125 0.000 2.199 549 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 549 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 549 G C 0.413 175.454 174.900 0.235 0.000 0.982 549 G CA 0.323 45.491 45.100 0.114 0.000 0.632 549 G HN 0.697 nan 8.290 nan 0.000 0.529 550 W N -0.024 121.212 121.300 -0.106 0.000 2.443 550 W HA 0.525 5.185 4.660 -0.000 0.000 0.296 550 W C 1.019 177.185 176.519 -0.588 0.000 1.202 550 W CA 0.900 57.994 57.345 -0.419 0.000 1.312 550 W CB -0.168 28.890 29.460 -0.671 0.000 1.120 550 W HN 0.176 nan 8.180 nan 0.000 0.536 551 F N -0.339 119.786 119.950 0.293 0.000 2.531 551 F HA 0.303 4.830 4.527 -0.000 0.000 0.333 551 F C 0.465 176.389 175.800 0.207 0.000 1.292 551 F CA -0.416 57.744 58.000 0.268 0.000 1.184 551 F CB 0.041 39.159 39.000 0.197 0.000 1.426 551 F HN -0.396 nan 8.300 nan 0.000 0.559 552 V N -0.072 120.031 119.914 0.314 0.000 2.948 552 V HA 0.611 4.731 4.120 0.000 0.000 0.234 552 V C 0.761 176.976 176.094 0.200 0.000 1.205 552 V CA 0.407 62.834 62.300 0.211 0.000 1.234 552 V CB 0.337 32.259 31.823 0.165 0.000 1.020 552 V HN 0.390 nan 8.190 nan 0.000 0.491 553 A N -0.343 122.532 122.820 0.091 0.000 2.556 553 A HA 0.800 5.120 4.320 0.000 0.000 0.294 553 A C -0.176 176.964 177.584 -0.740 0.000 1.091 553 A CA 0.083 52.008 52.037 -0.188 0.000 0.704 553 A CB 1.301 20.059 19.000 -0.403 0.000 1.300 553 A HN 0.440 nan 8.150 nan 0.000 0.406 554 G N -1.187 106.915 108.800 -1.162 0.000 2.448 554 G HA2 0.522 4.482 3.960 0.000 0.000 0.285 554 G HA3 0.522 4.482 3.960 0.000 0.000 0.285 554 G C -0.747 173.522 174.900 -1.051 0.000 1.176 554 G CA -0.039 44.073 45.100 -1.647 0.000 0.852 554 G HN 0.643 nan 8.290 nan 0.000 0.530 555 Y N 0.224 120.316 120.300 -0.346 0.000 2.830 555 Y HA 0.193 4.743 4.550 0.000 0.000 0.255 555 Y C 1.399 177.228 175.900 -0.119 0.000 1.130 555 Y CA -0.556 57.441 58.100 -0.173 0.000 1.217 555 Y CB -0.050 38.330 38.460 -0.133 0.000 1.296 555 Y HN 0.619 nan 8.280 nan 0.000 0.571 556 S N 0.397 116.089 115.700 -0.014 0.000 2.563 556 S HA 0.297 4.767 4.470 0.000 0.000 0.294 556 S C 1.550 176.177 174.600 0.044 0.000 1.279 556 S CA 0.694 58.908 58.200 0.023 0.000 1.069 556 S CB 0.795 64.016 63.200 0.035 0.000 0.828 556 S HN 1.114 nan 8.310 nan 0.000 0.497 557 G N 2.757 111.580 108.800 0.038 0.000 2.196 557 G HA2 -0.223 3.737 3.960 0.000 0.000 0.268 557 G HA3 -0.223 3.737 3.960 0.000 0.000 0.268 557 G C 0.794 175.725 174.900 0.051 0.000 0.975 557 G CA 0.321 45.447 45.100 0.044 0.000 0.648 557 G HN 1.613 nan 8.290 nan 0.000 0.538 558 G N -0.288 108.545 108.800 0.055 0.000 2.985 558 G HA2 0.371 4.331 3.960 0.000 0.000 0.209 558 G HA3 0.371 4.331 3.960 0.000 0.000 0.209 558 G C 0.498 175.417 174.900 0.032 0.000 1.165 558 G CA 1.104 46.250 45.100 0.077 0.000 0.776 558 G HN 1.259 nan 8.290 nan 0.000 0.541 559 D N -0.443 119.945 120.400 -0.018 0.000 2.705 559 D HA -0.165 4.475 4.640 0.000 0.000 0.240 559 D C -0.133 176.110 176.300 -0.095 0.000 1.137 559 D CA 0.362 54.328 54.000 -0.057 0.000 0.677 559 D CB -1.255 39.524 40.800 -0.035 0.000 1.049 559 D HN 0.135 nan 8.370 nan 0.000 0.427 560 I N 1.248 121.721 120.570 -0.162 0.000 2.474 560 I HA 0.412 4.582 4.170 0.000 0.000 0.294 560 I C -0.230 175.647 176.117 -0.399 0.000 1.005 560 I CA -0.819 60.289 61.300 -0.319 0.000 1.113 560 I CB 1.562 39.252 38.000 -0.518 0.000 1.289 560 I HN 0.138 nan 8.210 nan 0.000 0.436 561 Y N 5.410 125.364 120.300 -0.576 0.000 2.373 561 Y HA 0.474 5.024 4.550 0.000 0.000 0.336 561 Y C -0.703 174.854 175.900 -0.571 0.000 0.979 561 Y CA -0.422 57.344 58.100 -0.555 0.000 1.080 561 Y CB 1.438 39.698 38.460 -0.334 0.000 1.190 561 Y HN 0.634 nan 8.280 nan 0.000 0.446 562 H N 0.000 118.521 119.070 -0.916 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.660 56.048 -0.647 0.000 1.023 562 H CB 0.000 29.345 29.762 -0.696 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496