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 1cnz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKNYHIAVL PGDGIGPEVM AQALKVMDAV RSRFDMRITT SHYDVGGIAI DATA SEQUENCE DNHGHPLPKA TVEGCEQADA ILFGSVGGPK WENLPPESQP ERGALLPLRK DATA SEQUENCE HFKLFSNLRP AKLYQGLEAF CPLRADIAAN GFDILCVREL TGGIYFGQPK DATA SEQUENCE GREGSGQYEK AFDTEVYHRF EIERIARIAF ESARKRRRKV TSIDKANVLQ DATA SEQUENCE SSILWREIVN DVAKTYPDVE LAHMYIDNAT MQLIKDPSQF DVLLCSNLFG DATA SEQUENCE DILSDECAMI TGSMGMLPSA SLNEQGFGLY EPAGGSAPDI AGKNIANPIA DATA SEQUENCE QILSLALLLR YSLDANDAAT AIEQAINRAL EEGVRTGDLA RGAAAVSTDE DATA SEQUENCE MGDIIARYVA EGV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 S N 1.251 116.972 115.700 0.034 0.000 2.726 2 S HA 0.692 5.161 4.470 -0.002 0.000 0.308 2 S C 0.423 174.954 174.600 -0.114 0.000 1.115 2 S CA -0.595 57.611 58.200 0.009 0.000 0.965 2 S CB 1.678 64.921 63.200 0.072 0.000 1.145 2 S HN 0.735 nan 8.310 nan 0.000 0.532 3 K N 1.191 121.388 120.400 -0.338 0.000 2.358 3 K HA 0.130 4.449 4.320 -0.002 0.000 0.197 3 K C -0.054 176.321 176.600 -0.375 0.000 1.025 3 K CA 0.257 56.289 56.287 -0.425 0.000 1.104 3 K CB -0.208 31.861 32.500 -0.718 0.000 0.855 3 K HN 0.659 nan 8.250 nan 0.000 0.531 4 N N 1.150 119.680 118.700 -0.284 0.000 2.573 4 N HA -0.219 4.520 4.740 -0.002 0.000 0.280 4 N C -1.535 173.919 175.510 -0.094 0.000 1.187 4 N CA 0.513 53.505 53.050 -0.097 0.000 0.717 4 N CB -1.575 36.895 38.487 -0.028 0.000 0.899 4 N HN 0.253 nan 8.380 nan 0.000 0.546 5 Y N 0.936 121.281 120.300 0.075 0.000 2.357 5 Y HA 0.335 4.884 4.550 -0.002 0.000 0.340 5 Y C 1.315 177.304 175.900 0.147 0.000 1.260 5 Y CA 0.076 58.230 58.100 0.090 0.000 1.425 5 Y CB 0.638 39.125 38.460 0.045 0.000 1.326 5 Y HN 0.488 nan 8.280 nan 0.000 0.580 6 H N 1.522 120.724 119.070 0.220 0.000 2.637 6 H HA 0.617 5.171 4.556 -0.002 0.000 0.363 6 H C -1.526 173.886 175.328 0.140 0.000 1.131 6 H CA -0.713 55.428 56.048 0.155 0.000 1.183 6 H CB 0.981 30.826 29.762 0.138 0.000 1.637 6 H HN 0.555 nan 8.280 nan 0.000 0.531 7 I N 3.442 123.841 120.570 -0.286 0.000 2.466 7 I HA 0.446 4.614 4.170 -0.002 0.000 0.289 7 I C -0.414 175.586 176.117 -0.196 0.000 1.026 7 I CA -0.992 60.216 61.300 -0.153 0.000 1.078 7 I CB 1.881 39.798 38.000 -0.138 0.000 1.249 7 I HN 0.715 nan 8.210 nan 0.000 0.429 8 A N 6.696 129.536 122.820 0.035 0.000 2.354 8 A HA 0.560 4.878 4.320 -0.002 0.000 0.281 8 A C -0.350 177.276 177.584 0.070 0.000 1.174 8 A CA -0.252 51.892 52.037 0.177 0.000 0.828 8 A CB 0.279 19.403 19.000 0.207 0.000 1.099 8 A HN 0.465 nan 8.150 nan 0.000 0.516 9 V N 4.939 124.847 119.914 -0.010 0.000 2.347 9 V HA 0.276 4.394 4.120 -0.002 0.000 0.280 9 V C -0.118 175.901 176.094 -0.125 0.000 1.021 9 V CA -0.131 62.055 62.300 -0.190 0.000 0.847 9 V CB 0.906 32.393 31.823 -0.560 0.000 0.990 9 V HN 0.721 nan 8.190 nan 0.000 0.444 10 L N 7.679 128.857 121.223 -0.075 0.000 2.435 10 L HA 0.336 4.674 4.340 -0.002 0.000 0.253 10 L C -1.642 175.043 176.870 -0.307 0.000 1.087 10 L CA -1.514 53.253 54.840 -0.123 0.000 0.950 10 L CB 1.354 43.351 42.059 -0.103 0.000 1.304 10 L HN 0.410 nan 8.230 nan 0.000 0.453 11 P HA -0.111 nan 4.420 nan 0.000 0.215 11 P C 1.135 178.296 177.300 -0.232 0.000 1.153 11 P CA 1.521 64.525 63.100 -0.161 0.000 0.853 11 P CB 0.472 32.154 31.700 -0.029 0.000 0.788 12 G N -0.157 108.511 108.800 -0.221 0.000 2.509 12 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.259 12 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.259 12 G C -0.933 173.900 174.900 -0.111 0.000 1.169 12 G CA 0.166 45.129 45.100 -0.228 0.000 0.953 12 G HN 0.267 nan 8.290 nan 0.000 0.563 13 D N 1.012 121.360 120.400 -0.086 0.000 2.392 13 D HA 0.600 5.238 4.640 -0.002 0.000 0.246 13 D C 1.099 177.430 176.300 0.051 0.000 1.013 13 D CA 1.143 55.151 54.000 0.013 0.000 0.993 13 D CB 0.893 41.705 40.800 0.020 0.000 1.219 13 D HN 1.863 nan 8.370 nan 0.000 0.538 14 G N 0.765 109.625 108.800 0.101 0.000 2.561 14 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.289 14 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.289 14 G C 1.033 175.960 174.900 0.044 0.000 1.169 14 G CA 0.446 45.594 45.100 0.081 0.000 0.980 14 G HN 0.697 nan 8.290 nan 0.000 0.550 15 I N 0.352 120.941 120.570 0.033 0.000 3.291 15 I HA 0.357 4.526 4.170 -0.002 0.000 0.279 15 I C 2.360 178.481 176.117 0.007 0.000 1.294 15 I CA 1.490 62.800 61.300 0.017 0.000 1.428 15 I CB -0.779 37.229 38.000 0.013 0.000 1.070 15 I HN 0.731 nan 8.210 nan 0.000 0.478 16 G N 2.746 111.547 108.800 0.001 0.000 2.586 16 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 16 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 16 G C -0.407 174.480 174.900 -0.022 0.000 1.216 16 G CA 1.349 46.433 45.100 -0.026 0.000 0.786 16 G HN 0.378 nan 8.290 nan 0.000 0.583 17 P HA -0.034 nan 4.420 nan 0.000 0.216 17 P C 1.711 179.016 177.300 0.007 0.000 1.150 17 P CA 1.408 64.512 63.100 0.006 0.000 0.837 17 P CB -0.039 31.670 31.700 0.014 0.000 0.786 18 E N -0.484 119.717 120.200 0.003 0.000 2.051 18 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 18 E C 1.954 178.550 176.600 -0.006 0.000 0.991 18 E CA 1.789 58.188 56.400 -0.002 0.000 0.799 18 E CB -0.674 29.024 29.700 -0.003 0.000 0.748 18 E HN 0.206 nan 8.360 nan 0.000 0.449 19 V N -1.090 118.819 119.914 -0.008 0.000 2.719 19 V HA -0.119 4.000 4.120 -0.002 0.000 0.252 19 V C 2.224 178.311 176.094 -0.012 0.000 1.065 19 V CA 1.223 63.515 62.300 -0.013 0.000 1.086 19 V CB -0.279 31.537 31.823 -0.011 0.000 0.700 19 V HN 0.101 nan 8.190 nan 0.000 0.467 20 M N 2.080 121.674 119.600 -0.009 0.000 2.175 20 M HA 0.134 4.613 4.480 -0.002 0.000 0.264 20 M C 2.164 178.468 176.300 0.006 0.000 1.063 20 M CA 2.053 57.348 55.300 -0.009 0.000 1.119 20 M CB -0.922 31.669 32.600 -0.016 0.000 1.377 20 M HN 0.417 nan 8.290 nan 0.000 0.415 21 A N -0.352 122.478 122.820 0.016 0.000 1.940 21 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 21 A C 1.985 179.571 177.584 0.002 0.000 1.176 21 A CA 1.659 53.708 52.037 0.019 0.000 0.631 21 A CB -0.669 18.338 19.000 0.011 0.000 0.814 21 A HN 0.607 nan 8.150 nan 0.000 0.446 22 Q N -0.375 119.419 119.800 -0.010 0.000 2.083 22 Q HA -0.007 4.331 4.340 -0.002 0.000 0.198 22 Q C 2.349 178.335 176.000 -0.023 0.000 0.969 22 Q CA 1.608 57.398 55.803 -0.021 0.000 0.838 22 Q CB -1.025 27.695 28.738 -0.031 0.000 0.900 22 Q HN 0.643 nan 8.270 nan 0.000 0.436 23 A N 0.982 123.788 122.820 -0.023 0.000 1.930 23 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 23 A C 2.210 179.778 177.584 -0.027 0.000 1.175 23 A CA 0.927 52.946 52.037 -0.031 0.000 0.627 23 A CB -0.627 18.352 19.000 -0.035 0.000 0.815 23 A HN 0.304 nan 8.150 nan 0.000 0.443 24 L N -0.896 120.319 121.223 -0.013 0.000 2.201 24 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 24 L C 2.494 179.366 176.870 0.003 0.000 1.105 24 L CA 1.253 56.092 54.840 -0.001 0.000 0.775 24 L CB -0.467 41.611 42.059 0.031 0.000 0.913 24 L HN 0.417 nan 8.230 nan 0.000 0.440 25 K N -0.138 120.261 120.400 -0.001 0.000 2.009 25 K HA -0.165 4.154 4.320 -0.002 0.000 0.210 25 K C 2.038 178.638 176.600 0.000 0.000 1.049 25 K CA 1.376 57.662 56.287 -0.002 0.000 0.929 25 K CB -0.240 32.254 32.500 -0.011 0.000 0.714 25 K HN 0.104 nan 8.250 nan 0.000 0.440 26 V N 1.726 121.635 119.914 -0.009 0.000 2.427 26 V HA -0.251 3.867 4.120 -0.002 0.000 0.248 26 V C 2.331 178.425 176.094 0.001 0.000 1.051 26 V CA 1.610 63.907 62.300 -0.004 0.000 1.048 26 V CB -0.359 31.452 31.823 -0.020 0.000 0.666 26 V HN 0.412 nan 8.190 nan 0.000 0.456 27 M N 0.040 119.631 119.600 -0.014 0.000 2.213 27 M HA -0.212 4.266 4.480 -0.002 0.000 0.263 27 M C 1.807 178.115 176.300 0.013 0.000 1.062 27 M CA 2.148 57.438 55.300 -0.018 0.000 1.105 27 M CB -0.255 32.326 32.600 -0.033 0.000 1.385 27 M HN 0.319 nan 8.290 nan 0.000 0.417 28 D N 0.017 120.429 120.400 0.019 0.000 2.183 28 D HA 0.008 4.646 4.640 -0.002 0.000 0.203 28 D C 1.854 178.180 176.300 0.045 0.000 0.969 28 D CA 1.341 55.359 54.000 0.031 0.000 0.842 28 D CB 0.133 40.947 40.800 0.024 0.000 0.957 28 D HN 0.461 nan 8.370 nan 0.000 0.484 29 A N -0.330 122.519 122.820 0.048 0.000 1.968 29 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 29 A C 2.376 180.032 177.584 0.120 0.000 1.169 29 A CA 0.968 53.045 52.037 0.068 0.000 0.638 29 A CB -0.507 18.532 19.000 0.064 0.000 0.812 29 A HN 0.176 nan 8.150 nan 0.000 0.446 30 V N -0.181 119.814 119.914 0.134 0.000 2.358 30 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 30 V C 2.593 178.825 176.094 0.229 0.000 1.047 30 V CA 2.066 64.505 62.300 0.232 0.000 1.035 30 V CB -0.750 31.105 31.823 0.053 0.000 0.658 30 V HN 0.520 nan 8.190 nan 0.000 0.452 31 R N 0.335 120.908 120.500 0.123 0.000 2.097 31 R HA -0.120 4.219 4.340 -0.002 0.000 0.236 31 R C 1.390 177.754 176.300 0.106 0.000 1.135 31 R CA 1.815 57.980 56.100 0.109 0.000 0.934 31 R CB -0.384 29.960 30.300 0.073 0.000 0.846 31 R HN 0.415 nan 8.270 nan 0.000 0.431 32 S N 0.309 116.057 115.700 0.079 0.000 3.266 32 S HA 0.235 4.703 4.470 -0.002 0.000 0.209 32 S C 0.450 175.063 174.600 0.022 0.000 1.409 32 S CA -0.273 57.955 58.200 0.046 0.000 1.179 32 S CB 0.674 63.894 63.200 0.032 0.000 1.218 32 S HN 0.283 nan 8.310 nan 0.000 0.514 33 R N -0.500 120.011 120.500 0.018 0.000 3.643 33 R HA 0.173 4.511 4.340 -0.002 0.000 0.069 33 R C -0.063 176.088 176.300 -0.249 0.000 0.766 33 R CA 0.172 56.193 56.100 -0.131 0.000 2.179 33 R CB -0.252 29.943 30.300 -0.174 0.000 1.514 33 R HN 0.440 nan 8.270 nan 0.000 0.455 34 F N 3.189 123.144 119.950 0.009 0.000 2.765 34 F HA 0.220 4.746 4.527 -0.002 0.000 0.302 34 F C -0.098 175.716 175.800 0.025 0.000 1.111 34 F CA 0.262 58.270 58.000 0.013 0.000 1.359 34 F CB 0.493 39.495 39.000 0.005 0.000 1.097 34 F HN 0.053 nan 8.300 nan 0.000 0.577 35 D N 0.928 121.413 120.400 0.141 0.000 2.686 35 D HA -0.232 4.406 4.640 -0.002 0.000 0.235 35 D C 0.137 176.514 176.300 0.130 0.000 1.160 35 D CA 0.722 54.783 54.000 0.102 0.000 0.645 35 D CB -1.159 39.678 40.800 0.062 0.000 1.039 35 D HN 0.309 nan 8.370 nan 0.000 0.423 36 M N -0.205 119.492 119.600 0.161 0.000 2.342 36 M HA 0.248 4.726 4.480 -0.002 0.000 0.332 36 M C 0.986 177.374 176.300 0.145 0.000 1.166 36 M CA -0.179 55.225 55.300 0.174 0.000 1.086 36 M CB 1.546 34.252 32.600 0.175 0.000 1.541 36 M HN -0.238 nan 8.290 nan 0.000 0.462 37 R N 2.838 123.432 120.500 0.156 0.000 2.215 37 R HA 0.574 4.913 4.340 -0.002 0.000 0.337 37 R C -1.246 175.158 176.300 0.172 0.000 1.010 37 R CA -0.190 55.979 56.100 0.116 0.000 0.871 37 R CB 0.435 30.767 30.300 0.055 0.000 1.134 37 R HN 0.620 nan 8.270 nan 0.000 0.477 38 I N 2.004 122.659 120.570 0.143 0.000 2.447 38 I HA 0.281 4.450 4.170 -0.002 0.000 0.287 38 I C -0.192 175.984 176.117 0.098 0.000 1.023 38 I CA -0.556 60.829 61.300 0.140 0.000 1.083 38 I CB 2.407 40.458 38.000 0.084 0.000 1.245 38 I HN 0.340 nan 8.210 nan 0.000 0.434 39 T N 3.569 118.195 114.554 0.119 0.000 2.829 39 T HA 0.608 4.956 4.350 -0.002 0.000 0.280 39 T C -0.075 174.552 174.700 -0.120 0.000 0.999 39 T CA -0.574 61.602 62.100 0.127 0.000 0.983 39 T CB 1.805 70.857 68.868 0.307 0.000 0.968 39 T HN 0.748 nan 8.240 nan 0.000 0.446 40 T N -0.484 113.990 114.554 -0.133 0.000 2.916 40 T HA 0.827 5.175 4.350 -0.002 0.000 0.292 40 T C -0.741 173.906 174.700 -0.088 0.000 1.055 40 T CA -0.789 61.129 62.100 -0.304 0.000 1.009 40 T CB 1.724 70.506 68.868 -0.143 0.000 1.118 40 T HN 0.384 nan 8.240 nan 0.000 0.497 41 S N 0.371 116.031 115.700 -0.066 0.000 2.541 41 S HA 0.521 4.989 4.470 -0.002 0.000 0.280 41 S C -1.427 173.074 174.600 -0.164 0.000 1.112 41 S CA -0.815 57.386 58.200 0.002 0.000 0.925 41 S CB 0.932 64.205 63.200 0.121 0.000 1.067 41 S HN 0.820 nan 8.310 nan 0.000 0.479 42 H N 1.031 119.880 119.070 -0.368 0.000 2.502 42 H HA 0.581 5.135 4.556 -0.002 0.000 0.327 42 H C -1.140 173.853 175.328 -0.558 0.000 1.099 42 H CA 0.209 56.081 56.048 -0.292 0.000 1.323 42 H CB 0.467 30.135 29.762 -0.157 0.000 1.450 42 H HN 0.522 nan 8.280 nan 0.000 0.502 43 Y N 0.333 120.702 120.300 0.115 0.000 2.524 43 Y HA 0.219 4.768 4.550 -0.002 0.000 0.347 43 Y C -0.254 175.685 175.900 0.065 0.000 1.005 43 Y CA -1.297 56.860 58.100 0.094 0.000 1.025 43 Y CB 1.367 39.874 38.460 0.078 0.000 1.275 43 Y HN 0.551 nan 8.280 nan 0.000 0.460 44 D N 1.534 122.079 120.400 0.242 0.000 2.382 44 D HA 0.386 5.024 4.640 -0.002 0.000 0.245 44 D C -0.925 175.451 176.300 0.126 0.000 1.120 44 D CA 0.283 54.382 54.000 0.164 0.000 0.890 44 D CB 1.831 42.781 40.800 0.250 0.000 1.201 44 D HN 0.322 nan 8.370 nan 0.000 0.433 45 V N 0.964 120.899 119.914 0.035 0.000 3.048 45 V HA 0.626 4.744 4.120 -0.002 0.000 0.303 45 V C 0.424 176.470 176.094 -0.081 0.000 1.214 45 V CA 0.605 62.913 62.300 0.013 0.000 0.984 45 V CB 1.315 33.157 31.823 0.032 0.000 1.054 45 V HN 0.822 nan 8.190 nan 0.000 0.430 46 G N 4.686 113.440 108.800 -0.078 0.000 2.509 46 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.256 46 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.256 46 G C 1.021 175.652 174.900 -0.449 0.000 1.152 46 G CA 0.398 45.372 45.100 -0.211 0.000 0.951 46 G HN 2.080 nan 8.290 nan 0.000 0.559 47 G N -0.435 107.849 108.800 -0.859 0.000 2.403 47 G HA2 0.209 4.167 3.960 -0.002 0.000 0.216 47 G HA3 0.209 4.167 3.960 -0.002 0.000 0.216 47 G C 1.883 176.338 174.900 -0.743 0.000 1.154 47 G CA 1.736 45.758 45.100 -1.796 0.000 0.784 47 G HN 1.244 nan 8.290 nan 0.000 0.538 48 I N 1.584 121.948 120.570 -0.343 0.000 2.286 48 I HA -0.010 4.158 4.170 -0.002 0.000 0.248 48 I C 2.834 178.934 176.117 -0.029 0.000 1.115 48 I CA 1.491 62.758 61.300 -0.055 0.000 1.392 48 I CB -0.186 37.804 38.000 -0.017 0.000 1.065 48 I HN 0.156 nan 8.210 nan 0.000 0.418 49 A N 0.571 123.372 122.820 -0.033 0.000 1.898 49 A HA -0.106 4.212 4.320 -0.002 0.000 0.216 49 A C 2.326 179.958 177.584 0.079 0.000 1.181 49 A CA 1.804 53.916 52.037 0.125 0.000 0.620 49 A CB -0.974 18.103 19.000 0.128 0.000 0.819 49 A HN 0.507 nan 8.150 nan 0.000 0.442 50 I N 0.079 120.619 120.570 -0.051 0.000 2.208 50 I HA -0.274 3.894 4.170 -0.002 0.000 0.245 50 I C 1.844 177.979 176.117 0.031 0.000 1.097 50 I CA 1.587 62.863 61.300 -0.041 0.000 1.363 50 I CB -0.518 37.400 38.000 -0.137 0.000 1.051 50 I HN 0.256 nan 8.210 nan 0.000 0.413 51 D N 0.796 121.243 120.400 0.079 0.000 2.097 51 D HA -0.148 4.491 4.640 -0.002 0.000 0.195 51 D C 1.866 178.147 176.300 -0.031 0.000 0.989 51 D CA 1.254 55.313 54.000 0.099 0.000 0.827 51 D CB -0.345 40.550 40.800 0.158 0.000 0.966 51 D HN 0.266 nan 8.370 nan 0.000 0.456 52 N N -0.840 117.771 118.700 -0.147 0.000 2.405 52 N HA -0.007 4.732 4.740 -0.002 0.000 0.175 52 N C 0.724 175.912 175.510 -0.536 0.000 1.051 52 N CA 0.589 53.402 53.050 -0.394 0.000 0.899 52 N CB 0.228 38.334 38.487 -0.635 0.000 1.000 52 N HN 0.405 nan 8.380 nan 0.000 0.451 53 H N -2.576 116.516 119.070 0.038 0.000 3.535 53 H HA 0.331 4.885 4.556 -0.002 0.000 0.260 53 H C 1.058 176.366 175.328 -0.033 0.000 1.173 53 H CA 0.372 56.459 56.048 0.064 0.000 1.168 53 H CB 1.188 31.027 29.762 0.127 0.000 1.568 53 H HN 0.121 nan 8.280 nan 0.000 0.602 54 G N 0.853 109.618 108.800 -0.058 0.000 2.179 54 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 54 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 54 G C -0.287 174.251 174.900 -0.604 0.000 0.977 54 G CA 0.245 45.148 45.100 -0.328 0.000 0.641 54 G HN 0.510 nan 8.290 nan 0.000 0.533 55 H N -0.988 118.130 119.070 0.080 0.000 2.894 55 H HA 0.319 4.873 4.556 -0.002 0.000 0.367 55 H C -2.116 173.229 175.328 0.028 0.000 1.144 55 H CA -1.077 54.998 56.048 0.045 0.000 1.180 55 H CB 2.263 32.048 29.762 0.038 0.000 1.758 55 H HN 0.055 nan 8.280 nan 0.000 0.541 56 P HA -0.043 nan 4.420 nan 0.000 0.225 56 P C 0.423 177.761 177.300 0.063 0.000 1.156 56 P CA 0.494 63.609 63.100 0.026 0.000 0.787 56 P CB 0.985 32.677 31.700 -0.013 0.000 0.802 57 L N 1.028 122.300 121.223 0.081 0.000 2.433 57 L HA 0.560 4.898 4.340 -0.002 0.000 0.256 57 L C -2.864 174.015 176.870 0.014 0.000 1.063 57 L CA -2.634 52.238 54.840 0.054 0.000 0.922 57 L CB 1.040 43.122 42.059 0.038 0.000 1.238 57 L HN -0.288 nan 8.230 nan 0.000 0.466 58 P HA 0.115 nan 4.420 nan 0.000 0.268 58 P C 0.457 177.700 177.300 -0.094 0.000 1.205 58 P CA -0.104 62.956 63.100 -0.067 0.000 0.771 58 P CB 0.790 32.398 31.700 -0.154 0.000 0.858 59 K N 2.906 123.233 120.400 -0.121 0.000 2.113 59 K HA -0.243 4.075 4.320 -0.002 0.000 0.208 59 K C 1.680 178.224 176.600 -0.094 0.000 1.047 59 K CA 1.834 58.051 56.287 -0.117 0.000 0.928 59 K CB -0.492 31.942 32.500 -0.109 0.000 0.716 59 K HN 0.496 nan 8.250 nan 0.000 0.446 60 A N 0.183 122.956 122.820 -0.080 0.000 1.969 60 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 60 A C 2.106 179.641 177.584 -0.080 0.000 1.169 60 A CA 1.957 53.973 52.037 -0.035 0.000 0.635 60 A CB -0.716 18.286 19.000 0.003 0.000 0.810 60 A HN 0.418 nan 8.150 nan 0.000 0.445 61 T N -0.331 114.167 114.554 -0.093 0.000 2.737 61 T HA -0.099 4.250 4.350 -0.002 0.000 0.265 61 T C 1.911 176.478 174.700 -0.223 0.000 1.038 61 T CA 1.554 63.535 62.100 -0.199 0.000 1.144 61 T CB -0.417 68.449 68.868 -0.002 0.000 0.866 61 T HN 0.158 nan 8.240 nan 0.000 0.434 62 V N 1.820 121.677 119.914 -0.095 0.000 2.332 62 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 62 V C 2.459 178.563 176.094 0.016 0.000 1.055 62 V CA 1.759 64.040 62.300 -0.031 0.000 1.038 62 V CB -0.667 31.033 31.823 -0.204 0.000 0.651 62 V HN 0.571 nan 8.190 nan 0.000 0.450 63 E N 0.364 120.527 120.200 -0.062 0.000 2.077 63 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 63 E C 2.376 178.945 176.600 -0.052 0.000 0.989 63 E CA 1.187 57.574 56.400 -0.022 0.000 0.800 63 E CB -0.522 29.163 29.700 -0.025 0.000 0.746 63 E HN 0.654 nan 8.360 nan 0.000 0.452 64 G N 0.988 109.623 108.800 -0.275 0.000 2.440 64 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.218 64 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.218 64 G C 1.710 176.506 174.900 -0.174 0.000 1.154 64 G CA 0.988 45.814 45.100 -0.457 0.000 0.767 64 G HN 0.302 nan 8.290 nan 0.000 0.552 65 C N 0.330 119.560 119.300 -0.117 0.000 2.446 65 C HA 0.031 4.490 4.460 -0.002 0.000 0.277 65 C C 2.736 177.816 174.990 0.149 0.000 1.275 65 C CA 0.895 59.966 59.018 0.087 0.000 1.727 65 C CB -0.831 27.000 27.740 0.151 0.000 2.010 65 C HN 0.582 nan 8.230 nan 0.000 0.486 66 E N 0.234 120.598 120.200 0.273 0.000 2.130 66 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 66 E C 1.906 178.560 176.600 0.091 0.000 0.998 66 E CA 1.016 57.556 56.400 0.234 0.000 0.806 66 E CB -0.148 29.685 29.700 0.222 0.000 0.738 66 E HN 0.599 nan 8.360 nan 0.000 0.459 67 Q N -0.573 119.287 119.800 0.100 0.000 2.415 67 Q HA 0.175 4.513 4.340 -0.002 0.000 0.206 67 Q C 0.000 176.091 176.000 0.151 0.000 0.946 67 Q CA 0.211 56.062 55.803 0.081 0.000 0.951 67 Q CB 0.630 29.395 28.738 0.044 0.000 1.026 67 Q HN 0.133 nan 8.270 nan 0.000 0.510 68 A N 0.027 122.997 122.820 0.249 0.000 2.313 68 A HA 0.413 4.731 4.320 -0.002 0.000 0.323 68 A C 0.234 178.069 177.584 0.418 0.000 1.133 68 A CA -0.587 51.679 52.037 0.382 0.000 0.847 68 A CB 0.952 20.185 19.000 0.389 0.000 1.308 68 A HN -0.052 nan 8.150 nan 0.000 0.475 69 D N -0.164 120.461 120.400 0.375 0.000 2.333 69 D HA 0.373 5.011 4.640 -0.002 0.000 0.208 69 D C 0.511 176.952 176.300 0.236 0.000 0.984 69 D CA 1.696 55.917 54.000 0.368 0.000 0.873 69 D CB 0.529 41.511 40.800 0.303 0.000 0.935 69 D HN 0.788 nan 8.370 nan 0.000 0.521 70 A N -0.080 122.740 122.820 -0.001 0.000 2.567 70 A HA 0.530 4.848 4.320 -0.002 0.000 0.291 70 A C -1.727 175.688 177.584 -0.281 0.000 1.048 70 A CA -0.702 51.051 52.037 -0.472 0.000 0.661 70 A CB 0.542 19.446 19.000 -0.160 0.000 1.288 70 A HN -0.005 nan 8.150 nan 0.000 0.424 71 I N 1.031 121.401 120.570 -0.333 0.000 2.362 71 I HA 0.402 4.571 4.170 -0.002 0.000 0.289 71 I C -0.845 175.301 176.117 0.049 0.000 0.994 71 I CA -0.666 60.576 61.300 -0.097 0.000 1.158 71 I CB 1.599 39.537 38.000 -0.104 0.000 1.315 71 I HN 0.518 nan 8.210 nan 0.000 0.451 72 L N 7.838 129.093 121.223 0.055 0.000 2.255 72 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 72 L C -1.181 175.761 176.870 0.121 0.000 1.046 72 L CA 0.064 54.952 54.840 0.080 0.000 0.816 72 L CB 0.552 42.600 42.059 -0.018 0.000 1.197 72 L HN 0.379 nan 8.230 nan 0.000 0.427 73 F N 3.670 123.617 119.950 -0.005 0.000 2.495 73 F HA 0.711 5.236 4.527 -0.003 0.000 0.327 73 F C 0.790 176.592 175.800 0.004 0.000 1.103 73 F CA -0.078 57.921 58.000 -0.001 0.000 0.949 73 F CB 1.981 40.981 39.000 0.000 0.000 1.142 73 F HN 0.537 nan 8.300 nan 0.000 0.457 74 G N 1.757 110.426 108.800 -0.219 0.000 2.908 74 G HA2 0.431 4.390 3.960 -0.002 0.000 0.188 74 G HA3 0.431 4.390 3.960 -0.002 0.000 0.188 74 G C -0.768 174.142 174.900 0.018 0.000 1.903 74 G CA 0.392 45.436 45.100 -0.093 0.000 0.883 74 G HN 0.859 nan 8.290 nan 0.000 0.515 75 S N -1.614 114.028 115.700 -0.096 0.000 2.570 75 S HA 0.620 5.089 4.470 -0.002 0.000 0.270 75 S C -1.045 173.535 174.600 -0.034 0.000 1.149 75 S CA -0.334 57.901 58.200 0.059 0.000 0.837 75 S CB 1.708 64.955 63.200 0.077 0.000 1.124 75 S HN 1.403 nan 8.310 nan 0.000 0.465 76 V N -1.782 118.177 119.914 0.076 0.000 2.709 76 V HA 1.055 5.174 4.120 -0.002 0.000 0.308 76 V C 0.255 176.369 176.094 0.034 0.000 1.062 76 V CA 0.272 62.571 62.300 -0.002 0.000 0.901 76 V CB 0.631 32.471 31.823 0.027 0.000 1.003 76 V HN 2.305 nan 8.190 nan 0.000 0.425 77 G N 1.031 109.828 108.800 -0.005 0.000 2.340 77 G HA2 0.624 4.583 3.960 -0.002 0.000 0.527 77 G HA3 0.624 4.583 3.960 -0.002 0.000 0.527 77 G C -0.306 174.805 174.900 0.351 0.000 1.381 77 G CA -0.010 45.158 45.100 0.113 0.000 1.001 77 G HN 2.617 nan 8.290 nan 0.000 0.626 78 G N -1.311 107.796 108.800 0.510 0.000 2.316 78 G HA2 0.718 4.676 3.960 -0.002 0.000 0.296 78 G HA3 0.718 4.676 3.960 -0.002 0.000 0.296 78 G C -2.408 172.624 174.900 0.220 0.000 1.399 78 G CA 0.543 45.874 45.100 0.385 0.000 0.833 78 G HN 0.721 nan 8.290 nan 0.000 0.565 79 P HA 0.020 nan 4.420 nan 0.000 0.223 79 P C 1.360 178.552 177.300 -0.181 0.000 1.151 79 P CA 0.890 63.960 63.100 -0.050 0.000 0.787 79 P CB 0.244 31.907 31.700 -0.062 0.000 0.788 80 K N -1.192 118.928 120.400 -0.467 0.000 2.515 80 K HA -0.087 4.232 4.320 -0.002 0.000 0.196 80 K C 0.478 176.541 176.600 -0.895 0.000 1.038 80 K CA 0.841 56.628 56.287 -0.834 0.000 0.967 80 K CB -0.131 31.558 32.500 -1.353 0.000 0.780 80 K HN 0.233 nan 8.250 nan 0.000 0.483 81 W N 0.106 121.407 121.300 0.002 0.000 2.079 81 W HA 0.177 4.836 4.660 -0.002 0.000 0.285 81 W C -0.616 175.905 176.519 0.003 0.000 0.891 81 W CA -0.393 56.954 57.345 0.003 0.000 1.308 81 W CB 0.182 29.648 29.460 0.010 0.000 1.047 81 W HN -0.003 nan 8.180 nan 0.000 0.522 82 E N 1.883 122.181 120.200 0.164 0.000 2.222 82 E HA 0.023 4.372 4.350 -0.002 0.000 0.312 82 E C 0.478 177.109 176.600 0.051 0.000 1.263 82 E CA 0.368 56.828 56.400 0.101 0.000 1.356 82 E CB -0.408 29.335 29.700 0.073 0.000 1.180 82 E HN 0.235 nan 8.360 nan 0.000 0.494 83 N N 0.179 118.917 118.700 0.063 0.000 1.848 83 N HA 0.032 4.770 4.740 -0.002 0.000 0.236 83 N C -0.923 174.613 175.510 0.043 0.000 1.427 83 N CA -0.094 52.977 53.050 0.034 0.000 0.732 83 N CB 0.426 38.920 38.487 0.012 0.000 1.067 83 N HN 0.060 nan 8.380 nan 0.000 0.540 84 L N 2.073 123.339 121.223 0.071 0.000 2.421 84 L HA 0.523 4.861 4.340 -0.002 0.000 0.263 84 L C -1.908 174.987 176.870 0.042 0.000 1.122 84 L CA -1.882 52.998 54.840 0.066 0.000 0.804 84 L CB -0.207 41.911 42.059 0.099 0.000 1.150 84 L HN -0.022 nan 8.230 nan 0.000 0.457 85 P HA 0.077 nan 4.420 nan 0.000 0.267 85 P C -2.159 175.149 177.300 0.013 0.000 1.200 85 P CA -1.066 62.042 63.100 0.014 0.000 0.772 85 P CB -0.110 31.598 31.700 0.012 0.000 0.855 86 P HA -0.213 nan 4.420 nan 0.000 0.216 86 P C 1.341 178.635 177.300 -0.009 0.000 1.153 86 P CA 1.690 64.781 63.100 -0.014 0.000 0.858 86 P CB -0.260 31.416 31.700 -0.041 0.000 0.789 87 E N -0.144 120.051 120.200 -0.008 0.000 2.265 87 E HA -0.089 4.260 4.350 -0.002 0.000 0.196 87 E C 1.038 177.651 176.600 0.023 0.000 0.996 87 E CA 1.219 57.620 56.400 0.003 0.000 0.832 87 E CB -0.950 28.752 29.700 0.004 0.000 0.756 87 E HN 0.237 nan 8.360 nan 0.000 0.491 88 S N 0.287 116.003 115.700 0.027 0.000 2.539 88 S HA 0.091 4.560 4.470 -0.002 0.000 0.221 88 S C 0.538 175.161 174.600 0.038 0.000 0.987 88 S CA -0.364 57.859 58.200 0.039 0.000 0.929 88 S CB 0.503 63.727 63.200 0.041 0.000 0.832 88 S HN 0.147 nan 8.310 nan 0.000 0.492 89 Q N 1.898 121.719 119.800 0.034 0.000 2.293 89 Q HA 0.198 4.537 4.340 -0.002 0.000 0.251 89 Q C -1.834 174.172 176.000 0.010 0.000 0.930 89 Q CA -1.884 53.944 55.803 0.043 0.000 0.893 89 Q CB 0.813 29.579 28.738 0.046 0.000 1.215 89 Q HN 0.064 nan 8.270 nan 0.000 0.425 90 P HA -0.166 nan 4.420 nan 0.000 0.217 90 P C 0.955 178.252 177.300 -0.005 0.000 1.150 90 P CA 1.161 64.205 63.100 -0.094 0.000 0.832 90 P CB 0.338 31.884 31.700 -0.257 0.000 0.787 91 E N -0.112 120.104 120.200 0.028 0.000 2.072 91 E HA -0.194 4.154 4.350 -0.002 0.000 0.190 91 E C 2.120 178.753 176.600 0.055 0.000 0.982 91 E CA 1.035 57.472 56.400 0.062 0.000 0.803 91 E CB 0.086 29.823 29.700 0.062 0.000 0.755 91 E HN -0.028 nan 8.360 nan 0.000 0.453 92 R N 0.041 120.559 120.500 0.031 0.000 2.128 92 R HA 0.060 4.399 4.340 -0.002 0.000 0.211 92 R C 2.085 178.401 176.300 0.027 0.000 1.067 92 R CA 1.698 57.806 56.100 0.014 0.000 1.010 92 R CB -1.309 28.975 30.300 -0.026 0.000 0.922 92 R HN 0.102 nan 8.270 nan 0.000 0.457 93 G N -0.485 108.332 108.800 0.029 0.000 2.598 93 G HA2 0.054 4.013 3.960 -0.002 0.000 0.215 93 G HA3 0.054 4.013 3.960 -0.002 0.000 0.215 93 G C 1.211 176.145 174.900 0.056 0.000 1.131 93 G CA 0.595 45.718 45.100 0.038 0.000 0.785 93 G HN 0.529 nan 8.290 nan 0.000 0.539 94 A N -0.209 122.654 122.820 0.072 0.000 1.970 94 A HA 0.465 4.784 4.320 -0.002 0.000 0.204 94 A C 2.169 179.819 177.584 0.109 0.000 1.325 94 A CA 0.196 52.298 52.037 0.109 0.000 0.767 94 A CB -0.077 19.017 19.000 0.157 0.000 0.949 94 A HN 0.235 nan 8.150 nan 0.000 0.481 95 L N -0.091 121.184 121.223 0.087 0.000 2.068 95 L HA -0.004 4.334 4.340 -0.002 0.000 0.204 95 L C 2.471 179.401 176.870 0.101 0.000 1.076 95 L CA 0.642 55.504 54.840 0.037 0.000 0.753 95 L CB -0.308 41.756 42.059 0.009 0.000 0.910 95 L HN 0.328 nan 8.230 nan 0.000 0.439 96 L N -0.129 121.180 121.223 0.143 0.000 2.012 96 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 96 L C -0.145 176.914 176.870 0.314 0.000 1.073 96 L CA 1.810 56.809 54.840 0.265 0.000 0.748 96 L CB -1.907 40.237 42.059 0.142 0.000 0.891 96 L HN 0.235 nan 8.230 nan 0.000 0.431 97 P HA -0.131 nan 4.420 nan 0.000 0.219 97 P C 2.016 179.394 177.300 0.130 0.000 1.150 97 P CA 1.143 64.332 63.100 0.149 0.000 0.814 97 P CB 0.125 31.872 31.700 0.078 0.000 0.787 98 L N -1.074 120.239 121.223 0.150 0.000 2.056 98 L HA -0.156 4.182 4.340 -0.002 0.000 0.207 98 L C 2.611 179.645 176.870 0.275 0.000 1.078 98 L CA 1.583 56.567 54.840 0.239 0.000 0.749 98 L CB -0.493 41.696 42.059 0.216 0.000 0.901 98 L HN -0.109 nan 8.230 nan 0.000 0.433 99 R N -0.024 120.587 120.500 0.184 0.000 2.073 99 R HA -0.209 4.130 4.340 -0.002 0.000 0.234 99 R C 2.330 178.675 176.300 0.074 0.000 1.134 99 R CA 1.625 57.812 56.100 0.145 0.000 0.952 99 R CB -0.302 30.089 30.300 0.153 0.000 0.850 99 R HN 0.237 nan 8.270 nan 0.000 0.433 100 K N -0.086 120.325 120.400 0.017 0.000 2.026 100 K HA -0.245 4.074 4.320 -0.002 0.000 0.208 100 K C 2.116 178.675 176.600 -0.068 0.000 1.048 100 K CA 1.905 58.106 56.287 -0.144 0.000 0.929 100 K CB -0.173 32.238 32.500 -0.148 0.000 0.713 100 K HN 0.212 nan 8.250 nan 0.000 0.439 101 H N -0.766 118.212 119.070 -0.153 0.000 2.353 101 H HA -0.090 4.464 4.556 -0.002 0.000 0.300 101 H C 0.946 176.001 175.328 -0.455 0.000 1.090 101 H CA 2.160 58.003 56.048 -0.341 0.000 1.327 101 H CB -0.051 29.414 29.762 -0.495 0.000 1.383 101 H HN 0.220 nan 8.280 nan 0.000 0.508 102 F N 0.532 120.499 119.950 0.027 0.000 2.692 102 F HA 0.204 4.729 4.527 -0.002 0.000 0.303 102 F C 0.489 176.296 175.800 0.011 0.000 1.114 102 F CA -0.131 57.857 58.000 -0.020 0.000 1.361 102 F CB 0.220 39.330 39.000 0.182 0.000 1.063 102 F HN -0.042 nan 8.300 nan 0.000 0.550 103 K N 1.042 121.494 120.400 0.087 0.000 3.148 103 K HA -0.212 4.106 4.320 -0.002 0.000 0.267 103 K C -0.410 176.305 176.600 0.192 0.000 0.996 103 K CA 0.181 56.531 56.287 0.104 0.000 0.737 103 K CB -1.940 30.613 32.500 0.088 0.000 1.308 103 K HN 0.377 nan 8.250 nan 0.000 0.470 104 L N 1.991 123.295 121.223 0.136 0.000 2.391 104 L HA 0.101 4.439 4.340 -0.002 0.000 0.249 104 L C 1.507 178.356 176.870 -0.035 0.000 1.308 104 L CA -0.375 54.481 54.840 0.026 0.000 1.209 104 L CB -0.686 41.381 42.059 0.013 0.000 1.401 104 L HN 0.297 nan 8.230 nan 0.000 0.416 105 F N -1.138 118.820 119.950 0.014 0.000 2.502 105 F HA 0.047 4.572 4.527 -0.003 0.000 0.298 105 F C 1.163 176.969 175.800 0.009 0.000 1.111 105 F CA -0.193 57.816 58.000 0.015 0.000 1.445 105 F CB -0.101 38.919 39.000 0.034 0.000 1.081 105 F HN 0.248 nan 8.300 nan 0.000 0.558 106 S N 1.473 116.740 115.700 -0.720 0.000 2.474 106 S HA 0.267 4.736 4.470 -0.002 0.000 0.321 106 S C -0.908 173.503 174.600 -0.315 0.000 1.080 106 S CA -0.823 57.041 58.200 -0.561 0.000 1.106 106 S CB 0.082 62.752 63.200 -0.882 0.000 0.984 106 S HN 0.479 nan 8.310 nan 0.000 0.464 107 N N 5.633 124.232 118.700 -0.168 0.000 2.372 107 N HA 0.401 5.140 4.740 -0.002 0.000 0.285 107 N C -1.462 173.992 175.510 -0.093 0.000 1.008 107 N CA -0.441 52.532 53.050 -0.129 0.000 0.880 107 N CB 0.878 39.316 38.487 -0.082 0.000 1.239 107 N HN 0.584 nan 8.380 nan 0.000 0.484 108 L N 3.782 124.954 121.223 -0.086 0.000 2.319 108 L HA 0.513 4.851 4.340 -0.002 0.000 0.281 108 L C -0.052 176.822 176.870 0.006 0.000 1.005 108 L CA -0.616 54.202 54.840 -0.037 0.000 0.828 108 L CB 1.652 43.691 42.059 -0.033 0.000 1.227 108 L HN 0.393 nan 8.230 nan 0.000 0.415 109 R N 4.305 124.814 120.500 0.014 0.000 2.412 109 R HA 0.342 4.681 4.340 -0.002 0.000 0.304 109 R C -2.647 173.684 176.300 0.051 0.000 1.066 109 R CA -1.604 54.517 56.100 0.035 0.000 0.923 109 R CB 1.896 32.211 30.300 0.024 0.000 1.156 109 R HN 0.290 nan 8.270 nan 0.000 0.513 110 P HA 0.169 nan 4.420 nan 0.000 0.282 110 P C -1.089 176.270 177.300 0.099 0.000 1.274 110 P CA -0.305 62.840 63.100 0.076 0.000 0.770 110 P CB 1.678 33.422 31.700 0.073 0.000 0.867 111 A N 4.559 127.453 122.820 0.124 0.000 2.340 111 A HA 0.585 4.904 4.320 -0.002 0.000 0.297 111 A C -0.050 177.661 177.584 0.211 0.000 1.195 111 A CA -0.585 51.565 52.037 0.188 0.000 0.769 111 A CB 0.810 19.942 19.000 0.219 0.000 1.163 111 A HN 0.575 nan 8.150 nan 0.000 0.472 112 K N 1.688 122.143 120.400 0.092 0.000 2.385 112 K HA 0.747 5.065 4.320 -0.002 0.000 0.248 112 K C -1.224 175.215 176.600 -0.268 0.000 0.955 112 K CA -0.921 55.275 56.287 -0.151 0.000 0.816 112 K CB 1.786 34.151 32.500 -0.225 0.000 1.250 112 K HN 0.385 nan 8.250 nan 0.000 0.434 113 L N 3.261 124.033 121.223 -0.752 0.000 2.315 113 L HA 0.278 4.616 4.340 -0.002 0.000 0.283 113 L C -1.318 175.448 176.870 -0.173 0.000 1.089 113 L CA -0.115 54.448 54.840 -0.462 0.000 0.833 113 L CB -0.527 41.080 42.059 -0.754 0.000 1.170 113 L HN 0.513 nan 8.230 nan 0.000 0.442 114 Y N 3.427 123.644 120.300 -0.139 0.000 2.465 114 Y HA 0.166 4.714 4.550 -0.002 0.000 0.331 114 Y C 0.790 176.662 175.900 -0.048 0.000 1.102 114 Y CA 0.084 58.139 58.100 -0.075 0.000 1.358 114 Y CB 0.203 38.640 38.460 -0.037 0.000 1.213 114 Y HN 0.565 nan 8.280 nan 0.000 0.525 115 Q N 1.968 121.802 119.800 0.056 0.000 2.320 115 Q HA 0.218 4.556 4.340 -0.002 0.000 0.311 115 Q C 1.031 177.084 176.000 0.088 0.000 1.083 115 Q CA 1.734 57.563 55.803 0.043 0.000 1.001 115 Q CB -0.086 28.660 28.738 0.014 0.000 1.074 115 Q HN 0.942 nan 8.270 nan 0.000 0.379 116 G N 2.550 111.396 108.800 0.077 0.000 2.176 116 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.232 116 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.232 116 G C 0.289 175.269 174.900 0.134 0.000 0.986 116 G CA 0.137 45.289 45.100 0.087 0.000 0.643 116 G HN 0.551 nan 8.290 nan 0.000 0.522 117 L N 0.254 121.578 121.223 0.169 0.000 2.965 117 L HA 0.350 4.688 4.340 -0.002 0.000 0.254 117 L C 1.870 178.891 176.870 0.252 0.000 1.220 117 L CA -0.054 54.964 54.840 0.296 0.000 1.023 117 L CB 0.453 42.657 42.059 0.241 0.000 1.355 117 L HN 0.104 nan 8.230 nan 0.000 0.545 118 E N 1.280 121.549 120.200 0.115 0.000 2.204 118 E HA -0.184 4.164 4.350 -0.002 0.000 0.195 118 E C 2.322 178.922 176.600 -0.001 0.000 0.990 118 E CA 1.313 57.752 56.400 0.064 0.000 0.821 118 E CB -0.011 29.708 29.700 0.031 0.000 0.750 118 E HN 0.500 nan 8.360 nan 0.000 0.477 119 A N -0.112 122.629 122.820 -0.131 0.000 1.978 119 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 119 A C 1.662 178.979 177.584 -0.444 0.000 1.170 119 A CA 1.179 52.997 52.037 -0.365 0.000 0.636 119 A CB -0.604 18.015 19.000 -0.635 0.000 0.810 119 A HN 0.282 nan 8.150 nan 0.000 0.448 120 F N -1.087 118.883 119.950 0.034 0.000 2.698 120 F HA 0.122 4.648 4.527 -0.003 0.000 0.295 120 F C 1.509 177.343 175.800 0.057 0.000 1.124 120 F CA -0.275 57.746 58.000 0.036 0.000 1.426 120 F CB -0.587 38.428 39.000 0.024 0.000 1.120 120 F HN 0.173 nan 8.300 nan 0.000 0.583 121 C N 5.310 124.731 119.300 0.202 0.000 2.590 121 C HA 0.030 4.489 4.460 -0.002 0.000 0.411 121 C C -0.316 174.749 174.990 0.125 0.000 1.420 121 C CA -1.260 57.870 59.018 0.187 0.000 1.643 121 C CB 0.209 28.069 27.740 0.199 0.000 2.528 121 C HN 0.227 nan 8.230 nan 0.000 0.606 122 P HA 0.057 nan 4.420 nan 0.000 0.245 122 P C 0.040 177.376 177.300 0.060 0.000 1.212 122 P CA 0.760 63.906 63.100 0.077 0.000 0.774 122 P CB 0.023 31.767 31.700 0.073 0.000 0.999 123 L N -0.246 121.023 121.223 0.077 0.000 2.416 123 L HA 0.376 4.715 4.340 -0.002 0.000 0.262 123 L C 1.327 178.228 176.870 0.052 0.000 1.093 123 L CA -1.225 53.651 54.840 0.060 0.000 0.801 123 L CB 0.637 42.739 42.059 0.070 0.000 1.191 123 L HN -0.182 nan 8.230 nan 0.000 0.459 124 R N 0.341 120.864 120.500 0.038 0.000 2.640 124 R HA 0.008 4.347 4.340 -0.002 0.000 0.270 124 R C 0.966 177.286 176.300 0.034 0.000 1.024 124 R CA 0.532 56.649 56.100 0.028 0.000 1.085 124 R CB 0.849 31.162 30.300 0.021 0.000 0.963 124 R HN 0.862 nan 8.270 nan 0.000 0.426 125 A N 3.474 126.306 122.820 0.021 0.000 1.978 125 A HA -0.239 4.079 4.320 -0.002 0.000 0.220 125 A C 1.517 179.117 177.584 0.027 0.000 1.170 125 A CA 2.003 54.051 52.037 0.019 0.000 0.636 125 A CB -0.420 18.582 19.000 0.004 0.000 0.810 125 A HN 0.936 nan 8.150 nan 0.000 0.448 126 D N 0.172 120.587 120.400 0.024 0.000 2.183 126 D HA -0.113 4.526 4.640 -0.002 0.000 0.203 126 D C 1.730 178.053 176.300 0.038 0.000 0.969 126 D CA 1.142 55.157 54.000 0.025 0.000 0.842 126 D CB -0.650 40.160 40.800 0.017 0.000 0.957 126 D HN 0.528 nan 8.370 nan 0.000 0.484 127 I N 1.078 121.677 120.570 0.048 0.000 2.286 127 I HA -0.156 4.012 4.170 -0.002 0.000 0.245 127 I C 2.714 178.897 176.117 0.111 0.000 1.104 127 I CA 1.021 62.363 61.300 0.069 0.000 1.397 127 I CB -0.313 37.724 38.000 0.062 0.000 1.072 127 I HN 0.018 nan 8.210 nan 0.000 0.417 128 A N 0.894 123.779 122.820 0.109 0.000 1.902 128 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 128 A C 2.514 180.150 177.584 0.086 0.000 1.181 128 A CA 1.892 54.007 52.037 0.130 0.000 0.623 128 A CB -0.780 18.278 19.000 0.097 0.000 0.818 128 A HN 0.430 nan 8.150 nan 0.000 0.443 129 A N -0.302 122.552 122.820 0.056 0.000 2.015 129 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 129 A C 1.855 179.460 177.584 0.035 0.000 1.163 129 A CA 1.630 53.688 52.037 0.035 0.000 0.646 129 A CB -0.765 18.249 19.000 0.024 0.000 0.806 129 A HN 0.679 nan 8.150 nan 0.000 0.448 130 N N -0.953 117.778 118.700 0.051 0.000 2.223 130 N HA 0.193 4.932 4.740 -0.002 0.000 0.185 130 N C 0.845 176.392 175.510 0.062 0.000 1.016 130 N CA 1.024 54.105 53.050 0.052 0.000 0.863 130 N CB -0.060 38.465 38.487 0.062 0.000 0.983 130 N HN 0.723 nan 8.380 nan 0.000 0.429 131 G N -0.497 108.357 108.800 0.090 0.000 2.758 131 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.686 131 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.686 131 G C -0.786 174.212 174.900 0.162 0.000 1.389 131 G CA -0.201 44.920 45.100 0.035 0.000 0.845 131 G HN 0.372 nan 8.290 nan 0.000 0.572 132 F N -1.346 118.624 119.950 0.033 0.000 2.693 132 F HA 0.830 5.355 4.527 -0.002 0.000 0.309 132 F C -1.170 174.649 175.800 0.031 0.000 1.129 132 F CA -1.019 57.006 58.000 0.041 0.000 0.948 132 F CB 2.312 41.356 39.000 0.072 0.000 1.315 132 F HN 0.656 nan 8.300 nan 0.000 0.447 133 D N 2.563 123.097 120.400 0.223 0.000 2.613 133 D HA 0.502 5.140 4.640 -0.002 0.000 0.230 133 D C -1.648 174.758 176.300 0.176 0.000 1.365 133 D CA 0.098 54.162 54.000 0.107 0.000 0.976 133 D CB 1.708 42.505 40.800 -0.004 0.000 1.415 133 D HN 0.713 nan 8.370 nan 0.000 0.589 134 I N 2.536 123.228 120.570 0.203 0.000 2.647 134 I HA 0.397 4.566 4.170 -0.002 0.000 0.295 134 I C -0.911 175.265 176.117 0.098 0.000 1.078 134 I CA -1.187 60.211 61.300 0.164 0.000 1.048 134 I CB 2.611 40.718 38.000 0.179 0.000 1.239 134 I HN 0.245 nan 8.210 nan 0.000 0.421 135 L N 6.401 127.659 121.223 0.058 0.000 2.319 135 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 135 L C -0.803 176.070 176.870 0.004 0.000 1.005 135 L CA -0.159 54.700 54.840 0.033 0.000 0.828 135 L CB 1.245 43.317 42.059 0.022 0.000 1.227 135 L HN 0.744 nan 8.230 nan 0.000 0.415 136 C N 5.871 125.171 119.300 -0.001 0.000 2.303 136 C HA 0.649 5.108 4.460 -0.002 0.000 0.341 136 C C -0.023 174.955 174.990 -0.019 0.000 1.244 136 C CA -0.511 58.492 59.018 -0.025 0.000 1.765 136 C CB -0.021 27.700 27.740 -0.032 0.000 2.379 136 C HN 0.630 nan 8.230 nan 0.000 0.530 137 V N 8.471 128.373 119.914 -0.021 0.000 2.333 137 V HA 0.457 4.575 4.120 -0.002 0.000 0.274 137 V C 0.366 176.471 176.094 0.018 0.000 1.028 137 V CA -0.237 62.055 62.300 -0.014 0.000 0.851 137 V CB 0.745 32.555 31.823 -0.023 0.000 1.000 137 V HN 0.794 nan 8.190 nan 0.000 0.456 138 R N 3.691 124.195 120.500 0.007 0.000 2.393 138 R HA 0.316 4.654 4.340 -0.002 0.000 0.310 138 R C -0.237 176.094 176.300 0.052 0.000 0.968 138 R CA -0.636 55.477 56.100 0.022 0.000 0.867 138 R CB 1.443 31.734 30.300 -0.015 0.000 1.124 138 R HN 0.663 nan 8.270 nan 0.000 0.450 139 E N 4.297 124.572 120.200 0.125 0.000 2.324 139 E HA -0.029 4.320 4.350 -0.002 0.000 0.271 139 E C -0.065 176.610 176.600 0.126 0.000 1.028 139 E CA 0.006 56.522 56.400 0.194 0.000 0.890 139 E CB 1.076 30.961 29.700 0.308 0.000 1.004 139 E HN 0.475 nan 8.360 nan 0.000 0.431 140 L N 4.023 125.325 121.223 0.130 0.000 2.609 140 L HA 0.065 4.403 4.340 -0.002 0.000 0.230 140 L C 1.655 178.620 176.870 0.158 0.000 1.087 140 L CA 1.118 56.007 54.840 0.083 0.000 0.874 140 L CB 0.202 42.282 42.059 0.034 0.000 1.114 140 L HN 0.624 nan 8.230 nan 0.000 0.488 141 T N -3.933 110.707 114.554 0.143 0.000 3.084 141 T HA 0.576 4.925 4.350 -0.002 0.000 0.270 141 T C 0.687 175.355 174.700 -0.053 0.000 1.008 141 T CA 0.204 62.249 62.100 -0.091 0.000 0.900 141 T CB 0.454 69.243 68.868 -0.131 0.000 1.084 141 T HN 0.171 nan 8.240 nan 0.000 0.538 142 G N -0.279 108.644 108.800 0.204 0.000 3.243 142 G HA2 0.673 4.631 3.960 -0.002 0.000 0.248 142 G HA3 0.673 4.631 3.960 -0.002 0.000 0.248 142 G C 0.416 175.267 174.900 -0.081 0.000 1.267 142 G CA -0.175 44.978 45.100 0.089 0.000 0.906 142 G HN 0.810 nan 8.290 nan 0.000 0.592 143 G N -0.749 107.578 108.800 -0.788 0.000 2.575 143 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.267 143 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.267 143 G C 1.195 175.985 174.900 -0.183 0.000 1.264 143 G CA 0.502 45.161 45.100 -0.735 0.000 0.935 143 G HN 1.365 nan 8.290 nan 0.000 0.568 144 I N -0.246 120.278 120.570 -0.077 0.000 2.614 144 I HA -0.034 4.135 4.170 -0.002 0.000 0.258 144 I C 2.435 178.589 176.117 0.062 0.000 1.189 144 I CA 1.585 62.887 61.300 0.003 0.000 1.462 144 I CB -0.150 37.855 38.000 0.009 0.000 1.092 144 I HN 0.600 nan 8.210 nan 0.000 0.442 145 Y N -0.486 119.712 120.300 -0.170 0.000 2.274 145 Y HA -0.244 4.305 4.550 -0.002 0.000 0.290 145 Y C 1.530 177.068 175.900 -0.603 0.000 1.145 145 Y CA 1.125 58.992 58.100 -0.389 0.000 1.203 145 Y CB 0.068 38.250 38.460 -0.463 0.000 0.984 145 Y HN 0.159 nan 8.280 nan 0.000 0.533 146 F N -1.763 118.255 119.950 0.113 0.000 2.784 146 F HA 0.300 4.826 4.527 -0.002 0.000 0.323 146 F C 1.431 177.243 175.800 0.020 0.000 1.085 146 F CA -0.365 57.670 58.000 0.058 0.000 1.196 146 F CB -0.181 38.855 39.000 0.060 0.000 1.053 146 F HN -0.260 nan 8.300 nan 0.000 0.578 147 G N 1.074 109.947 108.800 0.122 0.000 2.554 147 G HA2 0.392 4.351 3.960 -0.002 0.000 0.238 147 G HA3 0.392 4.351 3.960 -0.002 0.000 0.238 147 G C -0.330 174.615 174.900 0.075 0.000 1.259 147 G CA -0.145 44.994 45.100 0.064 0.000 0.843 147 G HN -0.055 nan 8.290 nan 0.000 0.582 148 Q N 0.657 120.504 119.800 0.078 0.000 2.345 148 Q HA 0.412 4.751 4.340 -0.002 0.000 0.268 148 Q C -2.209 173.834 176.000 0.072 0.000 1.054 148 Q CA -1.637 54.219 55.803 0.089 0.000 0.835 148 Q CB 2.215 31.006 28.738 0.088 0.000 1.339 148 Q HN 0.436 nan 8.270 nan 0.000 0.447 149 P HA 0.287 nan 4.420 nan 0.000 0.274 149 P C -0.949 176.519 177.300 0.279 0.000 1.237 149 P CA -0.320 62.879 63.100 0.166 0.000 0.793 149 P CB 1.009 32.780 31.700 0.120 0.000 0.977 150 K N 0.346 120.925 120.400 0.298 0.000 2.616 150 K HA 0.568 4.887 4.320 -0.002 0.000 0.255 150 K C -0.866 175.677 176.600 -0.096 0.000 0.995 150 K CA -0.380 55.965 56.287 0.097 0.000 0.860 150 K CB 0.849 33.363 32.500 0.024 0.000 1.264 150 K HN 0.841 nan 8.250 nan 0.000 0.451 151 G N 2.542 110.970 108.800 -0.620 0.000 2.360 151 G HA2 0.229 4.188 3.960 -0.002 0.000 0.276 151 G HA3 0.229 4.188 3.960 -0.002 0.000 0.276 151 G C -1.979 172.284 174.900 -1.061 0.000 1.256 151 G CA -0.853 43.875 45.100 -0.619 0.000 0.890 151 G HN 0.490 nan 8.290 nan 0.000 0.486 152 R N 0.167 120.344 120.500 -0.538 0.000 2.795 152 R HA 0.681 5.020 4.340 -0.002 0.000 0.275 152 R C -1.562 174.755 176.300 0.028 0.000 0.981 152 R CA -0.560 55.355 56.100 -0.309 0.000 0.917 152 R CB 2.297 32.496 30.300 -0.167 0.000 1.202 152 R HN 0.702 nan 8.270 nan 0.000 0.469 153 E N 1.360 121.661 120.200 0.169 0.000 2.372 153 E HA 0.469 4.818 4.350 -0.002 0.000 0.279 153 E C -0.793 175.886 176.600 0.131 0.000 0.946 153 E CA -0.046 56.467 56.400 0.189 0.000 0.769 153 E CB 1.770 31.640 29.700 0.283 0.000 1.230 153 E HN 0.862 nan 8.360 nan 0.000 0.442 154 G N 1.420 110.277 108.800 0.094 0.000 2.632 154 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.224 154 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.224 154 G C -0.591 174.346 174.900 0.062 0.000 1.341 154 G CA -0.171 44.978 45.100 0.081 0.000 0.880 154 G HN 1.320 nan 8.290 nan 0.000 0.566 155 S N -1.760 113.978 115.700 0.063 0.000 2.643 155 S HA 0.974 5.443 4.470 -0.002 0.000 0.270 155 S C 0.917 175.540 174.600 0.038 0.000 1.166 155 S CA 0.595 58.820 58.200 0.041 0.000 0.815 155 S CB 1.261 64.479 63.200 0.031 0.000 1.139 155 S HN 3.176 nan 8.310 nan 0.000 0.472 156 G N 1.426 110.231 108.800 0.009 0.000 2.598 156 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.244 156 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.244 156 G C 0.680 175.540 174.900 -0.066 0.000 1.302 156 G CA 0.606 45.694 45.100 -0.020 0.000 0.903 156 G HN 1.438 nan 8.290 nan 0.000 0.575 157 Q N -0.724 118.974 119.800 -0.170 0.000 2.291 157 Q HA -0.047 4.291 4.340 -0.002 0.000 0.205 157 Q C 1.841 177.604 176.000 -0.395 0.000 0.970 157 Q CA 2.321 57.932 55.803 -0.320 0.000 0.876 157 Q CB -0.066 28.389 28.738 -0.472 0.000 0.935 157 Q HN 0.850 nan 8.270 nan 0.000 0.455 158 Y N 1.168 121.477 120.300 0.015 0.000 2.485 158 Y HA 0.258 4.808 4.550 -0.001 0.000 0.260 158 Y C 0.466 176.385 175.900 0.031 0.000 1.173 158 Y CA -0.761 57.351 58.100 0.020 0.000 1.252 158 Y CB 0.511 38.981 38.460 0.016 0.000 1.123 158 Y HN 0.168 nan 8.280 nan 0.000 0.524 159 E N 3.282 123.553 120.200 0.119 0.000 2.568 159 E HA -0.036 4.312 4.350 -0.002 0.000 0.262 159 E C -0.304 176.358 176.600 0.103 0.000 0.961 159 E CA 0.280 56.736 56.400 0.093 0.000 0.945 159 E CB 0.403 30.130 29.700 0.044 0.000 0.924 159 E HN 0.357 nan 8.360 nan 0.000 0.467 160 K N 1.561 122.036 120.400 0.124 0.000 2.532 160 K HA 0.769 5.088 4.320 -0.002 0.000 0.265 160 K C -1.771 174.900 176.600 0.118 0.000 0.948 160 K CA -1.046 55.333 56.287 0.152 0.000 0.842 160 K CB 1.923 34.559 32.500 0.227 0.000 1.392 160 K HN 0.362 nan 8.250 nan 0.000 0.436 161 A N 1.717 124.566 122.820 0.047 0.000 2.469 161 A HA 0.891 5.210 4.320 -0.002 0.000 0.299 161 A C -1.553 175.968 177.584 -0.105 0.000 1.098 161 A CA -0.898 51.009 52.037 -0.217 0.000 0.737 161 A CB 0.817 19.683 19.000 -0.223 0.000 1.312 161 A HN 0.765 nan 8.150 nan 0.000 0.414 162 F N -0.829 119.113 119.950 -0.014 0.000 2.628 162 F HA 0.757 5.282 4.527 -0.003 0.000 0.309 162 F C -1.318 174.466 175.800 -0.026 0.000 1.108 162 F CA -1.113 56.877 58.000 -0.017 0.000 0.971 162 F CB 1.122 40.116 39.000 -0.010 0.000 1.279 162 F HN 0.467 nan 8.300 nan 0.000 0.441 163 D N -0.143 120.331 120.400 0.123 0.000 2.645 163 D HA 0.627 5.266 4.640 -0.002 0.000 0.228 163 D C -1.304 175.043 176.300 0.078 0.000 1.148 163 D CA -0.781 53.259 54.000 0.065 0.000 0.860 163 D CB 2.467 43.253 40.800 -0.024 0.000 1.548 163 D HN 0.649 nan 8.370 nan 0.000 0.460 164 T N 0.644 115.228 114.554 0.050 0.000 2.833 164 T HA 0.303 4.651 4.350 -0.002 0.000 0.297 164 T C -0.479 174.200 174.700 -0.035 0.000 1.015 164 T CA -0.618 61.494 62.100 0.019 0.000 0.963 164 T CB 1.087 69.971 68.868 0.026 0.000 0.955 164 T HN 0.282 nan 8.240 nan 0.000 0.449 165 E N 3.296 123.465 120.200 -0.050 0.000 1.791 165 E HA 0.306 4.655 4.350 -0.002 0.000 0.263 165 E C -0.611 175.914 176.600 -0.126 0.000 1.213 165 E CA -0.246 56.091 56.400 -0.104 0.000 0.991 165 E CB -0.125 29.528 29.700 -0.079 0.000 1.068 165 E HN 0.401 nan 8.360 nan 0.000 0.417 166 V N 5.903 125.684 119.914 -0.223 0.000 2.495 166 V HA 0.549 4.668 4.120 -0.002 0.000 0.298 166 V C -1.684 174.155 176.094 -0.425 0.000 1.031 166 V CA -0.623 61.539 62.300 -0.231 0.000 0.871 166 V CB 0.907 32.617 31.823 -0.188 0.000 0.988 166 V HN 0.569 nan 8.190 nan 0.000 0.432 167 Y N 4.353 124.573 120.300 -0.134 0.000 2.477 167 Y HA 0.636 5.184 4.550 -0.002 0.000 0.347 167 Y C 0.046 175.771 175.900 -0.293 0.000 0.981 167 Y CA -0.616 57.405 58.100 -0.131 0.000 1.033 167 Y CB 1.969 40.446 38.460 0.029 0.000 1.245 167 Y HN 0.794 nan 8.280 nan 0.000 0.455 168 H N 0.906 119.960 119.070 -0.028 0.000 2.482 168 H HA 0.349 4.904 4.556 -0.002 0.000 0.344 168 H C 1.202 176.443 175.328 -0.145 0.000 1.151 168 H CA -0.536 55.453 56.048 -0.097 0.000 1.300 168 H CB 1.294 30.937 29.762 -0.198 0.000 1.494 168 H HN 0.649 nan 8.280 nan 0.000 0.542 169 R N 1.731 122.279 120.500 0.081 0.000 2.113 169 R HA -0.242 4.096 4.340 -0.002 0.000 0.244 169 R C 1.494 177.789 176.300 -0.009 0.000 1.142 169 R CA 2.402 58.521 56.100 0.032 0.000 0.953 169 R CB -0.419 29.929 30.300 0.080 0.000 0.860 169 R HN 0.738 nan 8.270 nan 0.000 0.438 170 F N 0.271 120.231 119.950 0.017 0.000 2.216 170 F HA 0.014 4.539 4.527 -0.002 0.000 0.300 170 F C 1.561 177.305 175.800 -0.094 0.000 1.085 170 F CA 1.018 58.985 58.000 -0.054 0.000 1.326 170 F CB -0.473 38.484 39.000 -0.071 0.000 1.027 170 F HN 0.050 nan 8.300 nan 0.000 0.497 171 E N 1.185 120.957 120.200 -0.713 0.000 2.106 171 E HA -0.116 4.232 4.350 -0.002 0.000 0.192 171 E C 2.236 178.650 176.600 -0.310 0.000 0.984 171 E CA 1.625 57.740 56.400 -0.475 0.000 0.806 171 E CB -0.261 29.240 29.700 -0.332 0.000 0.750 171 E HN 0.551 nan 8.360 nan 0.000 0.458 172 I N 1.140 121.487 120.570 -0.371 0.000 2.406 172 I HA -0.175 3.993 4.170 -0.002 0.000 0.249 172 I C 2.294 178.159 176.117 -0.419 0.000 1.122 172 I CA 0.630 61.559 61.300 -0.618 0.000 1.431 172 I CB -0.139 37.453 38.000 -0.680 0.000 1.087 172 I HN -0.020 nan 8.210 nan 0.000 0.424 173 E N 1.604 121.664 120.200 -0.234 0.000 2.049 173 E HA -0.264 4.085 4.350 -0.002 0.000 0.198 173 E C 2.253 178.799 176.600 -0.091 0.000 1.007 173 E CA 1.716 58.041 56.400 -0.124 0.000 0.809 173 E CB -0.345 29.327 29.700 -0.047 0.000 0.749 173 E HN 0.620 nan 8.360 nan 0.000 0.450 174 R N 0.355 120.785 120.500 -0.116 0.000 2.090 174 R HA -0.013 4.326 4.340 -0.002 0.000 0.228 174 R C 2.312 178.650 176.300 0.063 0.000 1.110 174 R CA 1.020 57.066 56.100 -0.089 0.000 0.973 174 R CB -0.525 29.560 30.300 -0.358 0.000 0.869 174 R HN 0.075 nan 8.270 nan 0.000 0.440 175 I N 1.624 122.206 120.570 0.020 0.000 2.500 175 I HA 0.027 4.195 4.170 -0.002 0.000 0.252 175 I C 2.225 178.352 176.117 0.016 0.000 1.142 175 I CA 0.773 62.144 61.300 0.118 0.000 1.451 175 I CB -0.024 38.041 38.000 0.109 0.000 1.093 175 I HN 0.298 nan 8.210 nan 0.000 0.430 176 A N 0.628 123.400 122.820 -0.080 0.000 1.933 176 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 176 A C 2.562 180.242 177.584 0.159 0.000 1.175 176 A CA 1.712 53.748 52.037 -0.003 0.000 0.628 176 A CB -0.700 18.280 19.000 -0.033 0.000 0.814 176 A HN 0.463 nan 8.150 nan 0.000 0.444 177 R N -0.121 120.454 120.500 0.126 0.000 2.073 177 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 177 R C 1.850 178.208 176.300 0.096 0.000 1.134 177 R CA 1.785 57.977 56.100 0.154 0.000 0.952 177 R CB -0.386 30.003 30.300 0.148 0.000 0.850 177 R HN 0.430 nan 8.270 nan 0.000 0.433 178 I N 1.482 122.102 120.570 0.083 0.000 2.151 178 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 178 I C 2.661 178.756 176.117 -0.037 0.000 1.080 178 I CA 1.622 62.939 61.300 0.028 0.000 1.339 178 I CB -1.665 36.351 38.000 0.027 0.000 1.039 178 I HN 0.292 nan 8.210 nan 0.000 0.409 179 A N 0.804 123.582 122.820 -0.070 0.000 1.865 179 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 179 A C 2.255 179.661 177.584 -0.297 0.000 1.191 179 A CA 1.742 53.664 52.037 -0.191 0.000 0.623 179 A CB -1.193 17.646 19.000 -0.269 0.000 0.826 179 A HN 0.325 nan 8.150 nan 0.000 0.444 180 F N 0.152 119.910 119.950 -0.321 0.000 2.146 180 F HA -0.125 4.400 4.527 -0.002 0.000 0.298 180 F C 2.619 178.128 175.800 -0.485 0.000 1.096 180 F CA 1.481 59.116 58.000 -0.608 0.000 1.275 180 F CB -0.103 38.061 39.000 -1.392 0.000 1.008 180 F HN 0.195 nan 8.300 nan 0.000 0.480 181 E N -0.020 120.107 120.200 -0.121 0.000 2.077 181 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 181 E C 2.347 178.956 176.600 0.014 0.000 0.989 181 E CA 1.410 57.830 56.400 0.034 0.000 0.800 181 E CB -0.582 29.167 29.700 0.081 0.000 0.746 181 E HN 0.285 nan 8.360 nan 0.000 0.452 182 S N 0.987 116.668 115.700 -0.031 0.000 2.383 182 S HA -0.096 4.372 4.470 -0.002 0.000 0.227 182 S C 2.116 176.704 174.600 -0.019 0.000 1.026 182 S CA 0.950 59.138 58.200 -0.021 0.000 0.981 182 S CB -0.153 63.022 63.200 -0.042 0.000 0.818 182 S HN 0.396 nan 8.310 nan 0.000 0.472 183 A N 2.059 124.844 122.820 -0.058 0.000 1.940 183 A HA -0.132 4.186 4.320 -0.002 0.000 0.219 183 A C 2.118 179.711 177.584 0.014 0.000 1.176 183 A CA 1.282 53.293 52.037 -0.043 0.000 0.631 183 A CB -0.483 18.455 19.000 -0.103 0.000 0.814 183 A HN 0.395 nan 8.150 nan 0.000 0.446 184 R N -0.385 120.143 120.500 0.046 0.000 2.152 184 R HA -0.077 4.261 4.340 -0.002 0.000 0.232 184 R C 1.544 177.881 176.300 0.062 0.000 1.117 184 R CA 1.409 57.560 56.100 0.084 0.000 0.981 184 R CB -0.183 30.199 30.300 0.137 0.000 0.870 184 R HN 0.477 nan 8.270 nan 0.000 0.451 185 K N -0.303 120.127 120.400 0.050 0.000 2.444 185 K HA 0.041 4.359 4.320 -0.002 0.000 0.193 185 K C 1.177 177.798 176.600 0.033 0.000 1.024 185 K CA 0.363 56.678 56.287 0.045 0.000 1.077 185 K CB 0.458 32.989 32.500 0.051 0.000 0.833 185 K HN 0.123 nan 8.250 nan 0.000 0.517 186 R N -0.183 120.333 120.500 0.027 0.000 2.400 186 R HA 0.305 4.644 4.340 -0.002 0.000 0.112 186 R C 0.837 177.149 176.300 0.019 0.000 1.488 186 R CA -0.452 55.660 56.100 0.019 0.000 1.275 186 R CB 0.320 30.630 30.300 0.016 0.000 1.084 186 R HN -0.148 nan 8.270 nan 0.000 0.426 187 R N 1.021 121.530 120.500 0.016 0.000 2.613 187 R HA 0.316 4.655 4.340 -0.002 0.000 0.361 187 R C -0.574 175.737 176.300 0.018 0.000 1.072 187 R CA -0.137 55.973 56.100 0.016 0.000 1.089 187 R CB 0.629 30.937 30.300 0.013 0.000 1.343 187 R HN 0.287 nan 8.270 nan 0.000 0.571 188 R N 1.639 122.153 120.500 0.023 0.000 3.188 188 R HA -0.209 4.130 4.340 -0.002 0.000 0.247 188 R C -0.596 175.716 176.300 0.021 0.000 0.918 188 R CA 0.974 57.095 56.100 0.035 0.000 0.629 188 R CB -1.211 29.123 30.300 0.057 0.000 1.087 188 R HN 0.226 nan 8.270 nan 0.000 0.462 189 K N 0.486 120.880 120.400 -0.010 0.000 2.553 189 K HA 0.426 4.744 4.320 -0.002 0.000 0.250 189 K C -1.130 175.423 176.600 -0.078 0.000 0.953 189 K CA -0.698 55.574 56.287 -0.026 0.000 0.800 189 K CB 1.956 34.449 32.500 -0.012 0.000 1.243 189 K HN -0.020 nan 8.250 nan 0.000 0.435 190 V N 2.892 122.720 119.914 -0.143 0.000 2.495 190 V HA 0.462 4.580 4.120 -0.002 0.000 0.298 190 V C -0.684 175.325 176.094 -0.142 0.000 1.031 190 V CA -0.590 61.565 62.300 -0.242 0.000 0.871 190 V CB 2.067 33.511 31.823 -0.632 0.000 0.988 190 V HN 0.857 nan 8.190 nan 0.000 0.432 191 T N 2.978 117.498 114.554 -0.058 0.000 2.864 191 T HA 0.259 4.608 4.350 -0.002 0.000 0.310 191 T C -0.107 174.601 174.700 0.013 0.000 1.040 191 T CA -0.203 61.904 62.100 0.011 0.000 0.977 191 T CB 1.199 70.185 68.868 0.197 0.000 0.976 191 T HN 0.619 nan 8.240 nan 0.000 0.459 192 S N 3.925 119.643 115.700 0.030 0.000 2.513 192 S HA 0.470 4.939 4.470 -0.002 0.000 0.276 192 S C 0.042 174.763 174.600 0.202 0.000 1.254 192 S CA -0.808 57.510 58.200 0.196 0.000 1.053 192 S CB -0.074 63.359 63.200 0.389 0.000 0.958 192 S HN 0.457 nan 8.310 nan 0.000 0.491 193 I N 5.583 126.223 120.570 0.117 0.000 2.321 193 I HA 0.460 4.628 4.170 -0.002 0.000 0.291 193 I C 0.041 176.162 176.117 0.005 0.000 0.998 193 I CA -0.571 60.747 61.300 0.029 0.000 1.227 193 I CB 0.751 38.723 38.000 -0.046 0.000 1.368 193 I HN 0.781 nan 8.210 nan 0.000 0.466 194 D N 5.091 125.541 120.400 0.083 0.000 2.798 194 D HA 0.440 5.079 4.640 -0.002 0.000 0.308 194 D C -0.557 175.878 176.300 0.224 0.000 1.187 194 D CA -0.724 53.383 54.000 0.178 0.000 1.033 194 D CB 1.267 42.140 40.800 0.121 0.000 1.445 194 D HN 0.111 nan 8.370 nan 0.000 0.550 195 K N -0.800 119.752 120.400 0.254 0.000 3.206 195 K HA 0.651 4.970 4.320 -0.002 0.000 0.180 195 K C 0.055 176.646 176.600 -0.015 0.000 1.088 195 K CA -0.148 56.152 56.287 0.021 0.000 0.872 195 K CB 0.272 32.798 32.500 0.043 0.000 0.976 195 K HN 0.478 nan 8.250 nan 0.000 0.564 196 A N 1.002 123.913 122.820 0.151 0.000 2.209 196 A HA -0.115 4.204 4.320 -0.002 0.000 0.212 196 A C 1.497 179.125 177.584 0.074 0.000 1.158 196 A CA 1.089 53.214 52.037 0.146 0.000 0.742 196 A CB -0.565 18.555 19.000 0.200 0.000 0.790 196 A HN 0.713 nan 8.150 nan 0.000 0.472 197 N N 0.356 119.010 118.700 -0.078 0.000 2.453 197 N HA -0.124 4.614 4.740 -0.002 0.000 0.183 197 N C 1.040 176.505 175.510 -0.074 0.000 1.041 197 N CA 2.131 55.130 53.050 -0.086 0.000 0.900 197 N CB -0.242 38.101 38.487 -0.240 0.000 0.961 197 N HN 0.672 nan 8.380 nan 0.000 0.443 198 V N -3.754 116.113 119.914 -0.078 0.000 3.151 198 V HA 0.342 4.460 4.120 -0.002 0.000 0.235 198 V C 0.714 176.803 176.094 -0.010 0.000 1.501 198 V CA -0.438 61.837 62.300 -0.043 0.000 1.211 198 V CB 0.184 31.971 31.823 -0.060 0.000 1.049 198 V HN -0.059 nan 8.190 nan 0.000 0.455 199 L N 2.475 123.701 121.223 0.004 0.000 2.315 199 L HA 0.366 4.704 4.340 -0.002 0.000 0.283 199 L C 1.677 178.573 176.870 0.044 0.000 1.089 199 L CA -0.242 54.617 54.840 0.030 0.000 0.833 199 L CB 1.245 43.336 42.059 0.054 0.000 1.170 199 L HN 0.229 nan 8.230 nan 0.000 0.442 200 Q N 1.613 121.434 119.800 0.035 0.000 2.112 200 Q HA -0.190 4.149 4.340 -0.002 0.000 0.206 200 Q C 2.250 178.290 176.000 0.067 0.000 0.987 200 Q CA 2.062 57.890 55.803 0.042 0.000 0.858 200 Q CB -0.151 28.602 28.738 0.025 0.000 0.905 200 Q HN 0.923 nan 8.270 nan 0.000 0.420 201 S N -0.265 115.480 115.700 0.075 0.000 2.399 201 S HA -0.084 4.385 4.470 -0.002 0.000 0.231 201 S C 2.153 176.864 174.600 0.186 0.000 1.022 201 S CA 1.399 59.678 58.200 0.131 0.000 0.983 201 S CB -0.209 63.070 63.200 0.131 0.000 0.803 201 S HN 0.158 nan 8.310 nan 0.000 0.480 202 S N 1.678 117.461 115.700 0.138 0.000 2.406 202 S HA 0.195 4.664 4.470 -0.002 0.000 0.228 202 S C 1.713 176.424 174.600 0.185 0.000 1.020 202 S CA 1.043 59.342 58.200 0.164 0.000 0.965 202 S CB -0.453 62.826 63.200 0.132 0.000 0.798 202 S HN 0.527 nan 8.310 nan 0.000 0.488 203 I N 0.915 121.561 120.570 0.127 0.000 2.252 203 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 203 I C 2.232 178.409 176.117 0.100 0.000 1.102 203 I CA 0.765 62.123 61.300 0.096 0.000 1.385 203 I CB -0.215 37.824 38.000 0.066 0.000 1.064 203 I HN 0.243 nan 8.210 nan 0.000 0.414 204 L N 0.506 121.798 121.223 0.114 0.000 2.056 204 L HA -0.216 4.123 4.340 -0.002 0.000 0.207 204 L C 2.251 179.193 176.870 0.120 0.000 1.078 204 L CA 1.738 56.636 54.840 0.097 0.000 0.749 204 L CB -0.788 41.325 42.059 0.090 0.000 0.901 204 L HN 0.390 nan 8.230 nan 0.000 0.433 205 W N 0.905 122.201 121.300 -0.008 0.000 2.317 205 W HA -0.304 4.355 4.660 -0.002 0.000 0.318 205 W C 2.698 179.219 176.519 0.003 0.000 1.227 205 W CA 2.352 59.678 57.345 -0.031 0.000 1.269 205 W CB -0.409 29.023 29.460 -0.047 0.000 1.155 205 W HN 0.235 nan 8.180 nan 0.000 0.484 206 R N 0.538 121.215 120.500 0.294 0.000 2.081 206 R HA -0.211 4.128 4.340 -0.002 0.000 0.235 206 R C 2.478 178.796 176.300 0.029 0.000 1.131 206 R CA 2.115 58.271 56.100 0.092 0.000 0.960 206 R CB -0.721 29.529 30.300 -0.084 0.000 0.856 206 R HN 0.234 nan 8.270 nan 0.000 0.436 207 E N 0.143 120.361 120.200 0.031 0.000 2.077 207 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 207 E C 1.827 178.435 176.600 0.013 0.000 0.989 207 E CA 1.488 57.901 56.400 0.023 0.000 0.800 207 E CB -0.037 29.677 29.700 0.023 0.000 0.746 207 E HN 0.425 nan 8.360 nan 0.000 0.452 208 I N 0.209 120.763 120.570 -0.027 0.000 2.500 208 I HA -0.180 3.989 4.170 -0.002 0.000 0.252 208 I C 2.201 178.280 176.117 -0.063 0.000 1.142 208 I CA 0.260 61.518 61.300 -0.070 0.000 1.451 208 I CB 0.153 38.069 38.000 -0.139 0.000 1.093 208 I HN 0.038 nan 8.210 nan 0.000 0.430 209 V N 1.020 120.908 119.914 -0.043 0.000 2.427 209 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 209 V C 2.137 178.353 176.094 0.204 0.000 1.051 209 V CA 1.589 63.951 62.300 0.104 0.000 1.048 209 V CB -0.758 31.185 31.823 0.200 0.000 0.666 209 V HN 0.448 nan 8.190 nan 0.000 0.456 210 N N 0.321 119.138 118.700 0.195 0.000 2.166 210 N HA -0.181 4.557 4.740 -0.002 0.000 0.186 210 N C 1.672 177.217 175.510 0.059 0.000 1.019 210 N CA 1.809 54.961 53.050 0.170 0.000 0.856 210 N CB -0.342 38.239 38.487 0.156 0.000 0.993 210 N HN 0.585 nan 8.380 nan 0.000 0.426 211 D N 0.284 120.698 120.400 0.024 0.000 2.097 211 D HA -0.070 4.569 4.640 -0.002 0.000 0.195 211 D C 1.873 178.140 176.300 -0.054 0.000 0.989 211 D CA 0.654 54.645 54.000 -0.014 0.000 0.827 211 D CB 0.082 40.873 40.800 -0.016 0.000 0.966 211 D HN -0.073 nan 8.370 nan 0.000 0.456 212 V N 0.748 120.623 119.914 -0.066 0.000 2.490 212 V HA -0.215 3.904 4.120 -0.002 0.000 0.250 212 V C 2.502 178.413 176.094 -0.305 0.000 1.061 212 V CA 1.649 63.873 62.300 -0.125 0.000 1.064 212 V CB -0.919 30.863 31.823 -0.069 0.000 0.670 212 V HN 0.334 nan 8.190 nan 0.000 0.461 213 A N -0.206 122.403 122.820 -0.351 0.000 2.019 213 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 213 A C 2.237 179.702 177.584 -0.198 0.000 1.164 213 A CA 1.590 53.352 52.037 -0.459 0.000 0.644 213 A CB -0.415 18.552 19.000 -0.055 0.000 0.805 213 A HN 0.569 nan 8.150 nan 0.000 0.449 214 K N -0.696 119.625 120.400 -0.131 0.000 2.280 214 K HA -0.088 4.230 4.320 -0.002 0.000 0.202 214 K C 1.504 178.010 176.600 -0.157 0.000 1.047 214 K CA 1.535 57.762 56.287 -0.101 0.000 0.942 214 K CB -0.324 32.132 32.500 -0.073 0.000 0.739 214 K HN 0.443 nan 8.250 nan 0.000 0.457 215 T N -0.023 114.382 114.554 -0.250 0.000 3.055 215 T HA -0.058 4.291 4.350 -0.002 0.000 0.265 215 T C 0.058 174.352 174.700 -0.676 0.000 1.111 215 T CA 0.865 62.684 62.100 -0.468 0.000 1.118 215 T CB -0.039 68.461 68.868 -0.612 0.000 0.909 215 T HN 0.176 nan 8.240 nan 0.000 0.501 216 Y N 0.862 121.032 120.300 -0.216 0.000 2.495 216 Y HA 0.287 4.835 4.550 -0.002 0.000 0.362 216 Y C -1.853 174.016 175.900 -0.052 0.000 0.956 216 Y CA -2.653 55.371 58.100 -0.127 0.000 1.127 216 Y CB 0.921 39.289 38.460 -0.154 0.000 1.173 216 Y HN 0.055 nan 8.280 nan 0.000 0.639 217 P HA -0.137 nan 4.420 nan 0.000 0.231 217 P C 0.544 177.886 177.300 0.069 0.000 1.158 217 P CA 1.305 64.429 63.100 0.040 0.000 0.763 217 P CB 0.387 32.087 31.700 -0.000 0.000 0.805 218 D N -0.645 119.812 120.400 0.096 0.000 2.349 218 D HA -0.001 4.637 4.640 -0.002 0.000 0.215 218 D C 0.477 176.848 176.300 0.120 0.000 1.016 218 D CA 0.086 54.143 54.000 0.095 0.000 0.870 218 D CB -0.338 40.517 40.800 0.091 0.000 0.917 218 D HN 0.022 nan 8.370 nan 0.000 0.524 219 V N 1.378 121.397 119.914 0.176 0.000 2.394 219 V HA 0.115 4.234 4.120 -0.002 0.000 0.282 219 V C 0.264 176.452 176.094 0.155 0.000 1.031 219 V CA -0.991 61.421 62.300 0.187 0.000 0.881 219 V CB 1.593 33.609 31.823 0.322 0.000 0.982 219 V HN 0.087 nan 8.190 nan 0.000 0.451 220 E N 4.152 124.404 120.200 0.086 0.000 2.299 220 E HA 0.239 4.587 4.350 -0.002 0.000 0.272 220 E C -1.102 175.521 176.600 0.038 0.000 1.043 220 E CA -0.555 55.878 56.400 0.054 0.000 0.895 220 E CB 0.998 30.710 29.700 0.020 0.000 1.011 220 E HN 0.518 nan 8.360 nan 0.000 0.432 221 L N 4.550 125.799 121.223 0.044 0.000 2.296 221 L HA 0.641 4.979 4.340 -0.002 0.000 0.286 221 L C -1.185 175.618 176.870 -0.111 0.000 1.023 221 L CA -0.227 54.600 54.840 -0.021 0.000 0.812 221 L CB 1.430 43.535 42.059 0.076 0.000 1.223 221 L HN 0.560 nan 8.230 nan 0.000 0.421 222 A N 3.812 126.527 122.820 -0.175 0.000 2.413 222 A HA 0.747 5.066 4.320 -0.002 0.000 0.307 222 A C -1.268 176.155 177.584 -0.268 0.000 1.087 222 A CA -0.596 51.344 52.037 -0.162 0.000 0.750 222 A CB 0.966 19.930 19.000 -0.059 0.000 1.296 222 A HN 0.796 nan 8.150 nan 0.000 0.423 223 H N 0.926 120.014 119.070 0.029 0.000 2.495 223 H HA 0.637 5.191 4.556 -0.002 0.000 0.348 223 H C -0.882 174.414 175.328 -0.054 0.000 1.113 223 H CA -0.298 55.765 56.048 0.025 0.000 1.195 223 H CB 1.824 31.609 29.762 0.039 0.000 1.521 223 H HN 0.737 nan 8.280 nan 0.000 0.509 224 M N 2.722 122.364 119.600 0.070 0.000 2.378 224 M HA 0.253 4.732 4.480 -0.002 0.000 0.289 224 M C -1.534 174.754 176.300 -0.021 0.000 1.136 224 M CA -0.854 54.418 55.300 -0.048 0.000 0.917 224 M CB 1.954 34.579 32.600 0.042 0.000 1.669 224 M HN 0.334 nan 8.290 nan 0.000 0.461 225 Y N 2.980 123.267 120.300 -0.021 0.000 2.497 225 Y HA 0.026 4.575 4.550 -0.002 0.000 0.334 225 Y C 1.111 176.889 175.900 -0.204 0.000 1.199 225 Y CA -0.009 58.027 58.100 -0.106 0.000 1.425 225 Y CB 0.170 38.582 38.460 -0.080 0.000 1.291 225 Y HN 0.751 nan 8.280 nan 0.000 0.562 226 I N 2.033 122.462 120.570 -0.235 0.000 2.194 226 I HA -0.328 3.840 4.170 -0.002 0.000 0.246 226 I C 2.010 177.982 176.117 -0.241 0.000 1.093 226 I CA 2.066 63.088 61.300 -0.464 0.000 1.355 226 I CB -0.449 36.854 38.000 -1.161 0.000 1.046 226 I HN 0.792 nan 8.210 nan 0.000 0.413 227 D N -0.811 119.499 120.400 -0.149 0.000 2.183 227 D HA -0.196 4.442 4.640 -0.002 0.000 0.203 227 D C 1.627 177.911 176.300 -0.026 0.000 0.969 227 D CA 1.504 55.457 54.000 -0.080 0.000 0.842 227 D CB -1.006 39.761 40.800 -0.056 0.000 0.957 227 D HN 0.544 nan 8.370 nan 0.000 0.484 228 N N 0.893 119.603 118.700 0.017 0.000 2.216 228 N HA 0.007 4.745 4.740 -0.002 0.000 0.183 228 N C 2.061 177.584 175.510 0.022 0.000 1.017 228 N CA 1.049 54.117 53.050 0.029 0.000 0.861 228 N CB -0.043 38.471 38.487 0.045 0.000 0.986 228 N HN 0.194 nan 8.380 nan 0.000 0.428 229 A N 0.581 123.391 122.820 -0.015 0.000 1.902 229 A HA -0.143 4.175 4.320 -0.002 0.000 0.217 229 A C 2.230 179.765 177.584 -0.082 0.000 1.181 229 A CA 1.692 53.698 52.037 -0.051 0.000 0.623 229 A CB -1.023 17.880 19.000 -0.161 0.000 0.818 229 A HN 0.202 nan 8.150 nan 0.000 0.443 230 T N 0.260 114.760 114.554 -0.089 0.000 2.788 230 T HA -0.158 4.190 4.350 -0.002 0.000 0.268 230 T C 1.916 176.591 174.700 -0.041 0.000 1.044 230 T CA 1.839 63.892 62.100 -0.078 0.000 1.139 230 T CB -0.330 68.494 68.868 -0.074 0.000 0.867 230 T HN 0.493 nan 8.240 nan 0.000 0.454 231 M N 0.539 120.130 119.600 -0.016 0.000 2.123 231 M HA -0.038 4.441 4.480 -0.002 0.000 0.263 231 M C 2.578 178.894 176.300 0.026 0.000 1.069 231 M CA 1.160 56.461 55.300 0.002 0.000 1.133 231 M CB -0.368 32.236 32.600 0.008 0.000 1.356 231 M HN 0.035 nan 8.290 nan 0.000 0.415 232 Q N 0.647 120.490 119.800 0.071 0.000 2.224 232 Q HA -0.014 4.324 4.340 -0.002 0.000 0.203 232 Q C 2.076 178.198 176.000 0.203 0.000 0.970 232 Q CA 1.229 57.119 55.803 0.145 0.000 0.865 232 Q CB -0.470 28.429 28.738 0.268 0.000 0.922 232 Q HN 0.573 nan 8.270 nan 0.000 0.445 233 L N -0.231 121.067 121.223 0.125 0.000 2.275 233 L HA -0.119 4.220 4.340 -0.002 0.000 0.215 233 L C 2.079 178.915 176.870 -0.056 0.000 1.119 233 L CA 0.604 55.455 54.840 0.020 0.000 0.790 233 L CB -0.176 41.796 42.059 -0.146 0.000 0.919 233 L HN 0.163 nan 8.230 nan 0.000 0.443 234 I N -0.739 119.815 120.570 -0.027 0.000 2.339 234 I HA -0.214 3.954 4.170 -0.002 0.000 0.245 234 I C 2.550 178.662 176.117 -0.009 0.000 1.096 234 I CA 0.907 62.190 61.300 -0.029 0.000 1.408 234 I CB -0.133 37.857 38.000 -0.017 0.000 1.092 234 I HN 0.101 nan 8.210 nan 0.000 0.423 235 K N 0.259 120.663 120.400 0.006 0.000 2.097 235 K HA -0.180 4.139 4.320 -0.002 0.000 0.205 235 K C -0.068 176.533 176.600 0.002 0.000 1.050 235 K CA 1.578 57.868 56.287 0.005 0.000 0.938 235 K CB 0.313 32.816 32.500 0.006 0.000 0.718 235 K HN 0.123 nan 8.250 nan 0.000 0.442 236 D N -1.339 119.063 120.400 0.003 0.000 2.881 236 D HA 0.095 4.733 4.640 -0.002 0.000 0.238 236 D C -2.334 173.957 176.300 -0.015 0.000 1.368 236 D CA -1.132 52.859 54.000 -0.015 0.000 0.871 236 D CB 1.338 42.105 40.800 -0.055 0.000 1.516 236 D HN -0.070 nan 8.370 nan 0.000 0.544 237 P HA -0.090 nan 4.420 nan 0.000 0.230 237 P C 1.272 178.655 177.300 0.138 0.000 1.158 237 P CA 0.535 63.668 63.100 0.055 0.000 0.769 237 P CB 0.164 31.641 31.700 -0.373 0.000 0.807 238 S N 0.583 116.339 115.700 0.092 0.000 2.474 238 S HA -0.186 4.282 4.470 -0.002 0.000 0.235 238 S C 2.031 176.605 174.600 -0.043 0.000 0.997 238 S CA 0.682 58.933 58.200 0.085 0.000 0.949 238 S CB -1.144 62.093 63.200 0.062 0.000 0.766 238 S HN 0.376 nan 8.310 nan 0.000 0.517 239 Q N -0.291 119.369 119.800 -0.232 0.000 2.435 239 Q HA 0.150 4.489 4.340 -0.002 0.000 0.207 239 Q C -0.396 175.306 176.000 -0.498 0.000 0.956 239 Q CA 0.223 55.774 55.803 -0.420 0.000 0.917 239 Q CB -0.312 28.058 28.738 -0.613 0.000 0.997 239 Q HN 0.631 nan 8.270 nan 0.000 0.497 240 F N 0.646 120.595 119.950 -0.002 0.000 2.450 240 F HA 0.304 4.830 4.527 -0.002 0.000 0.332 240 F C 0.641 176.447 175.800 0.009 0.000 1.093 240 F CA -1.040 56.953 58.000 -0.010 0.000 1.003 240 F CB 1.590 40.577 39.000 -0.022 0.000 1.151 240 F HN -0.086 nan 8.300 nan 0.000 0.474 241 D N 0.803 121.315 120.400 0.186 0.000 3.013 241 D HA 0.145 4.783 4.640 -0.002 0.000 0.256 241 D C -0.583 175.765 176.300 0.081 0.000 1.573 241 D CA 0.664 54.724 54.000 0.101 0.000 1.197 241 D CB 0.297 41.122 40.800 0.042 0.000 1.041 241 D HN 0.100 nan 8.370 nan 0.000 0.304 242 V N 2.486 122.417 119.914 0.029 0.000 2.394 242 V HA 0.371 4.490 4.120 -0.002 0.000 0.282 242 V C -0.065 176.012 176.094 -0.028 0.000 1.031 242 V CA -0.607 61.679 62.300 -0.023 0.000 0.881 242 V CB 1.397 33.164 31.823 -0.093 0.000 0.982 242 V HN 0.205 nan 8.190 nan 0.000 0.451 243 L N 5.756 126.953 121.223 -0.043 0.000 2.275 243 L HA 0.501 4.840 4.340 -0.002 0.000 0.288 243 L C -0.550 176.294 176.870 -0.043 0.000 1.046 243 L CA -0.561 54.236 54.840 -0.072 0.000 0.805 243 L CB 1.501 43.468 42.059 -0.152 0.000 1.193 243 L HN 0.476 nan 8.230 nan 0.000 0.426 244 L N 4.775 125.995 121.223 -0.005 0.000 2.298 244 L HA 0.566 4.905 4.340 -0.002 0.000 0.284 244 L C -0.785 176.190 176.870 0.176 0.000 1.013 244 L CA 0.062 54.955 54.840 0.089 0.000 0.824 244 L CB 1.036 43.146 42.059 0.084 0.000 1.221 244 L HN 0.622 nan 8.230 nan 0.000 0.418 245 C N 2.264 121.655 119.300 0.151 0.000 2.802 245 C HA 0.777 5.236 4.460 -0.002 0.000 0.307 245 C C 0.570 175.476 174.990 -0.139 0.000 1.222 245 C CA -0.663 58.345 59.018 -0.017 0.000 1.580 245 C CB 1.686 29.421 27.740 -0.009 0.000 2.119 245 C HN 0.956 nan 8.230 nan 0.000 0.479 246 S N 1.853 117.172 115.700 -0.634 0.000 2.598 246 S HA 0.003 4.472 4.470 -0.002 0.000 0.256 246 S C 1.075 175.562 174.600 -0.189 0.000 1.350 246 S CA 0.344 58.193 58.200 -0.585 0.000 0.984 246 S CB 0.361 63.065 63.200 -0.828 0.000 0.930 246 S HN 0.816 nan 8.310 nan 0.000 0.577 247 N N 0.100 118.757 118.700 -0.070 0.000 2.025 247 N HA -0.121 4.618 4.740 -0.002 0.000 0.194 247 N C 1.594 176.904 175.510 -0.334 0.000 1.044 247 N CA 1.795 54.713 53.050 -0.220 0.000 0.851 247 N CB -0.939 37.371 38.487 -0.296 0.000 1.036 247 N HN 0.652 nan 8.380 nan 0.000 0.422 248 L N 0.040 121.115 121.223 -0.246 0.000 2.044 248 L HA 0.033 4.372 4.340 -0.002 0.000 0.205 248 L C 1.984 178.908 176.870 0.091 0.000 1.075 248 L CA 1.480 56.313 54.840 -0.012 0.000 0.747 248 L CB -0.941 41.131 42.059 0.021 0.000 0.903 248 L HN 0.010 nan 8.230 nan 0.000 0.435 249 F N 0.410 120.309 119.950 -0.085 0.000 2.171 249 F HA 0.015 4.540 4.527 -0.003 0.000 0.300 249 F C 2.541 178.277 175.800 -0.106 0.000 1.090 249 F CA 0.807 58.742 58.000 -0.110 0.000 1.293 249 F CB -1.818 37.072 39.000 -0.183 0.000 1.013 249 F HN 0.219 nan 8.300 nan 0.000 0.486 250 G N -0.576 108.262 108.800 0.064 0.000 2.422 250 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.218 250 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.218 250 G C 1.369 176.274 174.900 0.008 0.000 1.140 250 G CA 1.060 46.164 45.100 0.007 0.000 0.775 250 G HN 0.356 nan 8.290 nan 0.000 0.545 251 D N 0.586 120.997 120.400 0.019 0.000 2.097 251 D HA -0.108 4.530 4.640 -0.002 0.000 0.195 251 D C 2.448 178.783 176.300 0.058 0.000 0.989 251 D CA 0.907 54.939 54.000 0.054 0.000 0.827 251 D CB -0.201 40.679 40.800 0.133 0.000 0.966 251 D HN 0.381 nan 8.370 nan 0.000 0.456 252 I N -0.081 120.530 120.570 0.069 0.000 2.133 252 I HA -0.222 3.947 4.170 -0.002 0.000 0.238 252 I C 2.422 178.537 176.117 -0.003 0.000 1.074 252 I CA 0.813 62.138 61.300 0.042 0.000 1.342 252 I CB -0.312 37.721 38.000 0.054 0.000 1.053 252 I HN 0.090 nan 8.210 nan 0.000 0.404 253 L N -0.377 120.830 121.223 -0.026 0.000 2.217 253 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 253 L C 2.643 179.470 176.870 -0.072 0.000 1.107 253 L CA 0.773 55.565 54.840 -0.081 0.000 0.783 253 L CB -0.465 41.515 42.059 -0.131 0.000 0.919 253 L HN 0.220 nan 8.230 nan 0.000 0.442 254 S N -0.379 115.300 115.700 -0.036 0.000 2.387 254 S HA -0.156 4.312 4.470 -0.002 0.000 0.226 254 S C 1.561 176.159 174.600 -0.003 0.000 1.026 254 S CA 1.124 59.312 58.200 -0.021 0.000 0.972 254 S CB -0.049 63.147 63.200 -0.007 0.000 0.814 254 S HN 0.378 nan 8.310 nan 0.000 0.477 255 D N 1.008 121.410 120.400 0.004 0.000 2.183 255 D HA -0.042 4.597 4.640 -0.002 0.000 0.203 255 D C 1.923 178.225 176.300 0.004 0.000 0.969 255 D CA 0.750 54.759 54.000 0.015 0.000 0.842 255 D CB -0.303 40.512 40.800 0.024 0.000 0.957 255 D HN 0.580 nan 8.370 nan 0.000 0.484 256 E N -0.163 120.025 120.200 -0.020 0.000 2.085 256 E HA -0.174 4.174 4.350 -0.002 0.000 0.194 256 E C 1.897 178.465 176.600 -0.053 0.000 0.994 256 E CA 1.058 57.433 56.400 -0.041 0.000 0.801 256 E CB 0.024 29.682 29.700 -0.070 0.000 0.743 256 E HN 0.197 nan 8.360 nan 0.000 0.453 257 C N 0.382 119.646 119.300 -0.059 0.000 2.429 257 C HA -0.084 4.374 4.460 -0.002 0.000 0.277 257 C C 2.849 177.872 174.990 0.056 0.000 1.262 257 C CA 0.889 59.882 59.018 -0.043 0.000 1.733 257 C CB -1.104 26.623 27.740 -0.022 0.000 2.010 257 C HN 0.625 nan 8.230 nan 0.000 0.483 258 A N 0.013 122.868 122.820 0.058 0.000 1.877 258 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 258 A C 2.061 179.704 177.584 0.098 0.000 1.186 258 A CA 2.262 54.352 52.037 0.089 0.000 0.620 258 A CB -0.673 18.366 19.000 0.064 0.000 0.822 258 A HN 0.500 nan 8.150 nan 0.000 0.443 259 M N 0.998 120.637 119.600 0.064 0.000 2.080 259 M HA -0.127 4.352 4.480 -0.002 0.000 0.260 259 M C 1.898 178.253 176.300 0.092 0.000 1.068 259 M CA 2.132 57.471 55.300 0.064 0.000 1.109 259 M CB -0.836 31.784 32.600 0.034 0.000 1.342 259 M HN 0.571 nan 8.290 nan 0.000 0.405 260 I N -2.240 118.371 120.570 0.068 0.000 2.916 260 I HA -0.080 4.088 4.170 -0.002 0.000 0.267 260 I C 1.805 178.143 176.117 0.370 0.000 1.263 260 I CA 1.466 62.818 61.300 0.087 0.000 1.471 260 I CB -1.542 36.356 38.000 -0.170 0.000 1.089 260 I HN 0.441 nan 8.210 nan 0.000 0.468 261 T N -1.277 113.544 114.554 0.444 0.000 2.867 261 T HA 0.097 4.445 4.350 -0.002 0.000 0.268 261 T C 1.831 176.695 174.700 0.274 0.000 1.057 261 T CA 0.890 63.265 62.100 0.458 0.000 1.136 261 T CB -0.732 68.318 68.868 0.304 0.000 0.874 261 T HN 0.756 nan 8.240 nan 0.000 0.466 262 G N 1.145 110.073 108.800 0.214 0.000 2.155 262 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.257 262 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.257 262 G C 0.478 175.454 174.900 0.127 0.000 0.983 262 G CA 0.744 45.956 45.100 0.186 0.000 0.676 262 G HN 1.738 nan 8.290 nan 0.000 0.528 263 S N -1.313 114.435 115.700 0.080 0.000 2.598 263 S HA 0.505 4.974 4.470 -0.002 0.000 0.209 263 S C 1.379 175.972 174.600 -0.012 0.000 1.029 263 S CA 0.386 58.573 58.200 -0.022 0.000 1.172 263 S CB 0.027 63.180 63.200 -0.077 0.000 1.427 263 S HN 0.242 nan 8.310 nan 0.000 0.418 264 M N 0.784 120.394 119.600 0.016 0.000 2.346 264 M HA -0.009 4.469 4.480 -0.002 0.000 0.263 264 M C 2.146 178.445 176.300 -0.002 0.000 1.064 264 M CA 1.701 57.017 55.300 0.026 0.000 1.083 264 M CB -0.723 31.899 32.600 0.036 0.000 1.399 264 M HN 0.714 nan 8.290 nan 0.000 0.435 265 G N 0.010 108.787 108.800 -0.039 0.000 2.708 265 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.210 265 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.210 265 G C 1.353 176.207 174.900 -0.076 0.000 1.141 265 G CA 0.215 45.281 45.100 -0.056 0.000 0.788 265 G HN 0.411 nan 8.290 nan 0.000 0.531 266 M N 0.048 119.596 119.600 -0.087 0.000 2.333 266 M HA 0.353 4.831 4.480 -0.002 0.000 0.257 266 M C -0.091 176.208 176.300 -0.002 0.000 1.078 266 M CA 0.244 55.481 55.300 -0.105 0.000 1.005 266 M CB 0.532 32.968 32.600 -0.274 0.000 1.444 266 M HN -0.025 nan 8.290 nan 0.000 0.496 267 L N 3.816 125.055 121.223 0.028 0.000 2.272 267 L HA 0.442 4.781 4.340 -0.002 0.000 0.289 267 L C -2.266 174.640 176.870 0.060 0.000 1.032 267 L CA -1.637 53.243 54.840 0.067 0.000 0.810 267 L CB 0.996 43.101 42.059 0.076 0.000 1.205 267 L HN -0.148 nan 8.230 nan 0.000 0.422 268 P HA 0.321 nan 4.420 nan 0.000 0.285 268 P C -1.184 176.161 177.300 0.074 0.000 1.285 268 P CA -0.683 62.459 63.100 0.071 0.000 0.854 268 P CB 2.301 34.043 31.700 0.070 0.000 1.180 269 S N -0.664 115.081 115.700 0.076 0.000 2.547 269 S HA 0.731 5.199 4.470 -0.002 0.000 0.281 269 S C -1.487 173.130 174.600 0.028 0.000 1.118 269 S CA -0.624 57.601 58.200 0.042 0.000 0.947 269 S CB 0.521 63.728 63.200 0.012 0.000 1.053 269 S HN 0.624 nan 8.310 nan 0.000 0.482 270 A N 3.016 125.824 122.820 -0.021 0.000 2.356 270 A HA 0.800 5.118 4.320 -0.002 0.000 0.310 270 A C -0.640 176.772 177.584 -0.287 0.000 1.075 270 A CA -0.617 51.303 52.037 -0.196 0.000 0.746 270 A CB 1.646 20.696 19.000 0.082 0.000 1.221 270 A HN 0.708 nan 8.150 nan 0.000 0.443 271 S N 1.725 117.157 115.700 -0.447 0.000 2.552 271 S HA 0.670 5.139 4.470 -0.002 0.000 0.314 271 S C -0.764 173.601 174.600 -0.391 0.000 1.099 271 S CA -0.289 57.705 58.200 -0.344 0.000 1.070 271 S CB 0.641 63.686 63.200 -0.259 0.000 0.998 271 S HN 0.578 nan 8.310 nan 0.000 0.474 272 L N 3.709 124.714 121.223 -0.364 0.000 2.381 272 L HA 0.556 4.895 4.340 -0.002 0.000 0.268 272 L C -0.113 176.556 176.870 -0.335 0.000 0.997 272 L CA -0.847 53.799 54.840 -0.323 0.000 0.818 272 L CB 1.849 43.707 42.059 -0.335 0.000 1.310 272 L HN 0.644 nan 8.230 nan 0.000 0.416 273 N N 0.263 118.915 118.700 -0.080 0.000 2.538 273 N HA 0.175 4.913 4.740 -0.002 0.000 0.292 273 N C 0.311 175.916 175.510 0.159 0.000 1.262 273 N CA -0.661 52.433 53.050 0.073 0.000 0.976 273 N CB 0.398 39.014 38.487 0.215 0.000 1.161 273 N HN 0.512 nan 8.380 nan 0.000 0.598 274 E N -1.391 119.033 120.200 0.374 0.000 2.265 274 E HA -0.132 4.217 4.350 -0.002 0.000 0.196 274 E C 0.627 177.329 176.600 0.170 0.000 0.996 274 E CA 0.900 57.488 56.400 0.314 0.000 0.832 274 E CB -0.016 29.832 29.700 0.247 0.000 0.756 274 E HN 0.457 nan 8.360 nan 0.000 0.491 275 Q N -0.892 119.000 119.800 0.153 0.000 2.360 275 Q HA 0.125 4.463 4.340 -0.002 0.000 0.202 275 Q C 1.181 177.269 176.000 0.146 0.000 0.915 275 Q CA 0.721 56.601 55.803 0.128 0.000 0.943 275 Q CB 0.935 29.741 28.738 0.114 0.000 1.064 275 Q HN 0.382 nan 8.270 nan 0.000 0.511 276 G N 0.445 109.332 108.800 0.144 0.000 2.176 276 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.253 276 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.253 276 G C -0.107 174.911 174.900 0.196 0.000 0.979 276 G CA 0.066 45.249 45.100 0.138 0.000 0.641 276 G HN 0.379 nan 8.290 nan 0.000 0.530 277 F N 1.940 121.921 119.950 0.051 0.000 2.443 277 F HA 0.576 5.102 4.527 -0.002 0.000 0.353 277 F C 0.755 176.547 175.800 -0.015 0.000 1.101 277 F CA 0.696 58.716 58.000 0.034 0.000 1.226 277 F CB 1.012 40.013 39.000 0.002 0.000 1.140 277 F HN 0.327 nan 8.300 nan 0.000 0.557 278 G N 5.554 114.011 108.800 -0.573 0.000 2.694 278 G HA2 0.541 4.499 3.960 -0.002 0.000 0.290 278 G HA3 0.541 4.499 3.960 -0.002 0.000 0.290 278 G C -2.344 172.040 174.900 -0.861 0.000 1.386 278 G CA -0.982 43.729 45.100 -0.649 0.000 0.872 278 G HN 0.875 nan 8.290 nan 0.000 0.475 279 L N 0.424 121.170 121.223 -0.795 0.000 2.325 279 L HA 0.738 5.076 4.340 -0.002 0.000 0.281 279 L C -1.532 174.953 176.870 -0.641 0.000 1.004 279 L CA -0.979 53.539 54.840 -0.536 0.000 0.823 279 L CB 1.093 42.939 42.059 -0.355 0.000 1.236 279 L HN 0.547 nan 8.230 nan 0.000 0.415 280 Y N 3.688 123.920 120.300 -0.113 0.000 2.376 280 Y HA 0.565 5.114 4.550 -0.002 0.000 0.340 280 Y C -0.170 175.736 175.900 0.011 0.000 0.965 280 Y CA -0.643 57.423 58.100 -0.057 0.000 1.078 280 Y CB 1.785 40.201 38.460 -0.073 0.000 1.193 280 Y HN 0.583 nan 8.280 nan 0.000 0.452 281 E N 2.838 123.126 120.200 0.148 0.000 2.437 281 E HA 0.517 4.865 4.350 -0.002 0.000 0.280 281 E C -3.363 173.306 176.600 0.114 0.000 1.044 281 E CA -2.650 53.847 56.400 0.161 0.000 0.826 281 E CB 2.598 32.409 29.700 0.185 0.000 1.358 281 E HN 0.123 nan 8.360 nan 0.000 0.459 282 P HA 0.052 nan 4.420 nan 0.000 0.271 282 P C 0.157 177.501 177.300 0.074 0.000 1.218 282 P CA 0.107 63.253 63.100 0.076 0.000 0.780 282 P CB 1.112 32.849 31.700 0.062 0.000 0.901 283 A N 2.956 125.811 122.820 0.059 0.000 2.067 283 A HA 0.119 4.438 4.320 -0.002 0.000 0.219 283 A C 1.359 178.976 177.584 0.056 0.000 1.158 283 A CA 1.418 53.488 52.037 0.054 0.000 0.661 283 A CB -1.091 17.941 19.000 0.053 0.000 0.801 283 A HN 0.649 nan 8.150 nan 0.000 0.452 284 G N -1.483 107.350 108.800 0.055 0.000 2.547 284 G HA2 0.480 4.438 3.960 -0.002 0.000 0.291 284 G HA3 0.480 4.438 3.960 -0.002 0.000 0.291 284 G C 0.459 175.399 174.900 0.068 0.000 1.211 284 G CA -0.051 45.082 45.100 0.054 0.000 0.950 284 G HN 0.537 nan 8.290 nan 0.000 0.504 285 G N -1.255 107.584 108.800 0.065 0.000 2.525 285 G HA2 0.370 4.328 3.960 -0.002 0.000 0.287 285 G HA3 0.370 4.328 3.960 -0.002 0.000 0.287 285 G C 1.341 176.282 174.900 0.068 0.000 1.350 285 G CA 0.640 45.785 45.100 0.075 0.000 1.039 285 G HN 1.055 nan 8.290 nan 0.000 0.513 286 S N -1.163 114.582 115.700 0.074 0.000 2.515 286 S HA 0.260 4.728 4.470 -0.002 0.000 0.231 286 S C 1.543 176.178 174.600 0.059 0.000 0.987 286 S CA 1.012 59.252 58.200 0.068 0.000 0.936 286 S CB -0.335 62.919 63.200 0.089 0.000 0.766 286 S HN 2.159 nan 8.310 nan 0.000 0.528 287 A N 1.948 124.801 122.820 0.055 0.000 2.203 287 A HA -0.095 4.223 4.320 -0.002 0.000 0.279 287 A C -0.944 176.664 177.584 0.040 0.000 1.396 287 A CA 0.548 52.610 52.037 0.041 0.000 0.747 287 A CB -1.876 17.141 19.000 0.028 0.000 1.151 287 A HN 0.500 nan 8.150 nan 0.000 0.345 288 P HA -0.057 nan 4.420 nan 0.000 0.222 288 P C 0.992 178.306 177.300 0.023 0.000 1.147 288 P CA 1.324 64.450 63.100 0.043 0.000 0.790 288 P CB 0.123 31.851 31.700 0.047 0.000 0.780 289 D N -0.127 120.285 120.400 0.020 0.000 2.126 289 D HA -0.176 4.462 4.640 -0.002 0.000 0.190 289 D C 1.574 177.880 176.300 0.009 0.000 1.001 289 D CA 1.335 55.343 54.000 0.012 0.000 0.841 289 D CB -0.433 40.374 40.800 0.013 0.000 0.949 289 D HN 0.305 nan 8.370 nan 0.000 0.446 290 I N -3.145 117.431 120.570 0.011 0.000 4.018 290 I HA 0.419 4.588 4.170 -0.002 0.000 0.337 290 I C 0.467 176.588 176.117 0.007 0.000 1.327 290 I CA -0.509 60.794 61.300 0.006 0.000 1.100 290 I CB 0.092 38.093 38.000 0.002 0.000 1.025 290 I HN -0.199 nan 8.210 nan 0.000 0.396 291 A N 2.043 124.871 122.820 0.015 0.000 2.580 291 A HA 0.358 4.677 4.320 -0.002 0.000 0.244 291 A C 1.600 179.191 177.584 0.013 0.000 1.045 291 A CA 0.904 52.952 52.037 0.019 0.000 0.761 291 A CB -0.821 18.199 19.000 0.034 0.000 0.962 291 A HN 1.216 nan 8.150 nan 0.000 0.512 292 G N 2.023 110.829 108.800 0.010 0.000 2.179 292 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.260 292 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.260 292 G C 0.686 175.586 174.900 0.000 0.000 0.977 292 G CA 0.785 45.889 45.100 0.006 0.000 0.641 292 G HN 0.821 nan 8.290 nan 0.000 0.533 293 K N -0.006 120.393 120.400 -0.001 0.000 2.374 293 K HA 0.154 4.472 4.320 -0.002 0.000 0.196 293 K C 1.211 177.807 176.600 -0.008 0.000 1.023 293 K CA 0.103 56.388 56.287 -0.004 0.000 1.103 293 K CB 0.177 32.674 32.500 -0.004 0.000 0.848 293 K HN 0.220 nan 8.250 nan 0.000 0.528 294 N N 1.042 119.737 118.700 -0.009 0.000 2.735 294 N HA -0.201 4.538 4.740 -0.002 0.000 0.248 294 N C 0.159 175.658 175.510 -0.018 0.000 1.083 294 N CA 0.508 53.549 53.050 -0.014 0.000 0.703 294 N CB -1.247 37.231 38.487 -0.014 0.000 1.005 294 N HN 0.316 nan 8.380 nan 0.000 0.550 295 I N -0.544 120.015 120.570 -0.018 0.000 3.039 295 I HA 0.166 4.335 4.170 -0.002 0.000 0.270 295 I C 1.248 177.347 176.117 -0.031 0.000 1.150 295 I CA 0.472 61.759 61.300 -0.023 0.000 1.448 295 I CB -0.160 37.830 38.000 -0.017 0.000 1.197 295 I HN 0.292 nan 8.210 nan 0.000 0.450 296 A N 1.751 124.555 122.820 -0.025 0.000 2.587 296 A HA -0.129 4.189 4.320 -0.002 0.000 0.235 296 A C 0.275 177.833 177.584 -0.042 0.000 1.044 296 A CA 0.340 52.360 52.037 -0.028 0.000 0.754 296 A CB -0.478 18.512 19.000 -0.016 0.000 0.968 296 A HN 0.528 nan 8.150 nan 0.000 0.509 297 N N 2.957 121.625 118.700 -0.054 0.000 2.431 297 N HA 0.183 4.922 4.740 -0.002 0.000 0.265 297 N C -1.472 174.005 175.510 -0.056 0.000 1.184 297 N CA -1.417 51.591 53.050 -0.071 0.000 0.943 297 N CB 0.815 39.246 38.487 -0.093 0.000 1.080 297 N HN 0.434 nan 8.380 nan 0.000 0.477 298 P HA -0.014 nan 4.420 nan 0.000 0.249 298 P C 1.036 178.307 177.300 -0.048 0.000 1.229 298 P CA 0.485 63.558 63.100 -0.045 0.000 0.788 298 P CB 0.288 31.960 31.700 -0.047 0.000 1.072 299 I N 0.390 120.922 120.570 -0.064 0.000 2.315 299 I HA -0.210 3.958 4.170 -0.002 0.000 0.248 299 I C 2.527 178.621 176.117 -0.039 0.000 1.117 299 I CA 1.273 62.534 61.300 -0.065 0.000 1.404 299 I CB -0.705 37.233 38.000 -0.103 0.000 1.071 299 I HN -0.054 nan 8.210 nan 0.000 0.419 300 A N 0.299 123.101 122.820 -0.030 0.000 1.908 300 A HA -0.320 3.999 4.320 -0.002 0.000 0.218 300 A C 2.239 179.830 177.584 0.012 0.000 1.181 300 A CA 2.213 54.250 52.037 -0.000 0.000 0.627 300 A CB -0.666 18.339 19.000 0.008 0.000 0.818 300 A HN 0.435 nan 8.150 nan 0.000 0.445 301 Q N -0.135 119.667 119.800 0.004 0.000 2.046 301 Q HA -0.044 4.294 4.340 -0.002 0.000 0.200 301 Q C 1.774 177.768 176.000 -0.010 0.000 0.975 301 Q CA 1.798 57.606 55.803 0.009 0.000 0.836 301 Q CB -0.399 28.340 28.738 0.002 0.000 0.896 301 Q HN 0.684 nan 8.270 nan 0.000 0.428 302 I N -0.125 120.430 120.570 -0.025 0.000 2.226 302 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 302 I C 1.962 178.052 176.117 -0.045 0.000 1.100 302 I CA 0.879 62.155 61.300 -0.039 0.000 1.374 302 I CB -0.207 37.769 38.000 -0.041 0.000 1.057 302 I HN 0.240 nan 8.210 nan 0.000 0.413 303 L N 0.307 121.514 121.223 -0.027 0.000 2.201 303 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 303 L C 2.719 179.570 176.870 -0.031 0.000 1.105 303 L CA 1.460 56.286 54.840 -0.024 0.000 0.775 303 L CB -0.505 41.560 42.059 0.011 0.000 0.913 303 L HN 0.389 nan 8.230 nan 0.000 0.440 304 S N -0.146 115.552 115.700 -0.003 0.000 2.436 304 S HA -0.145 4.324 4.470 -0.002 0.000 0.228 304 S C 1.900 176.458 174.600 -0.070 0.000 1.014 304 S CA 0.504 58.725 58.200 0.034 0.000 0.950 304 S CB -0.380 62.881 63.200 0.102 0.000 0.784 304 S HN 0.315 nan 8.310 nan 0.000 0.504 305 L N 2.185 123.344 121.223 -0.107 0.000 2.083 305 L HA 0.193 4.531 4.340 -0.002 0.000 0.209 305 L C 2.600 179.304 176.870 -0.277 0.000 1.083 305 L CA 1.657 56.379 54.840 -0.197 0.000 0.752 305 L CB -1.276 40.700 42.059 -0.139 0.000 0.899 305 L HN 0.341 nan 8.230 nan 0.000 0.433 306 A N -0.161 122.528 122.820 -0.217 0.000 1.883 306 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 306 A C 2.265 179.629 177.584 -0.366 0.000 1.186 306 A CA 2.086 53.972 52.037 -0.252 0.000 0.624 306 A CB -0.992 17.905 19.000 -0.171 0.000 0.822 306 A HN 0.508 nan 8.150 nan 0.000 0.444 307 L N -0.918 120.099 121.223 -0.343 0.000 2.079 307 L HA -0.199 4.139 4.340 -0.002 0.000 0.210 307 L C 2.660 179.093 176.870 -0.728 0.000 1.081 307 L CA 1.498 56.067 54.840 -0.452 0.000 0.752 307 L CB -0.618 41.436 42.059 -0.008 0.000 0.896 307 L HN 0.521 nan 8.230 nan 0.000 0.433 308 L N -0.183 120.394 121.223 -1.077 0.000 2.012 308 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 308 L C 2.555 178.983 176.870 -0.737 0.000 1.073 308 L CA 1.425 55.350 54.840 -1.525 0.000 0.748 308 L CB -0.083 41.323 42.059 -1.088 0.000 0.891 308 L HN 0.162 nan 8.230 nan 0.000 0.431 309 L N -0.489 120.404 121.223 -0.550 0.000 2.046 309 L HA -0.239 4.099 4.340 -0.002 0.000 0.208 309 L C 2.828 179.466 176.870 -0.387 0.000 1.077 309 L CA 1.637 56.215 54.840 -0.438 0.000 0.747 309 L CB -0.510 41.312 42.059 -0.395 0.000 0.896 309 L HN 0.308 nan 8.230 nan 0.000 0.432 310 R N -0.605 119.638 120.500 -0.429 0.000 2.062 310 R HA -0.167 4.172 4.340 -0.002 0.000 0.231 310 R C 2.227 178.409 176.300 -0.196 0.000 1.136 310 R CA 1.728 57.599 56.100 -0.382 0.000 0.948 310 R CB -0.331 29.614 30.300 -0.592 0.000 0.845 310 R HN 0.338 nan 8.270 nan 0.000 0.430 311 Y N -1.204 119.029 120.300 -0.112 0.000 2.448 311 Y HA 0.145 4.693 4.550 -0.002 0.000 0.289 311 Y C 2.261 178.162 175.900 0.002 0.000 1.114 311 Y CA 0.186 58.281 58.100 -0.007 0.000 1.235 311 Y CB 0.623 39.153 38.460 0.116 0.000 1.045 311 Y HN 0.123 nan 8.280 nan 0.000 0.554 312 S N -0.727 115.007 115.700 0.057 0.000 2.514 312 S HA 0.223 4.692 4.470 -0.002 0.000 0.223 312 S C 1.079 175.633 174.600 -0.077 0.000 1.046 312 S CA 0.112 58.331 58.200 0.032 0.000 0.914 312 S CB 0.355 63.570 63.200 0.025 0.000 0.807 312 S HN 0.224 nan 8.310 nan 0.000 0.497 313 L N 1.568 122.646 121.223 -0.241 0.000 3.014 313 L HA 0.302 4.640 4.340 -0.002 0.000 0.263 313 L C -0.137 176.523 176.870 -0.350 0.000 1.207 313 L CA 0.026 54.574 54.840 -0.485 0.000 1.017 313 L CB 0.001 41.582 42.059 -0.798 0.000 1.360 313 L HN 0.156 nan 8.230 nan 0.000 0.560 314 D N 2.297 122.612 120.400 -0.142 0.000 2.686 314 D HA -0.230 4.409 4.640 -0.002 0.000 0.235 314 D C 0.273 176.513 176.300 -0.101 0.000 1.160 314 D CA 0.917 54.883 54.000 -0.057 0.000 0.645 314 D CB -0.285 40.538 40.800 0.037 0.000 1.039 314 D HN 0.439 nan 8.370 nan 0.000 0.423 315 A N 1.056 123.765 122.820 -0.185 0.000 3.308 315 A HA 0.262 4.580 4.320 -0.002 0.000 0.275 315 A C 1.332 178.762 177.584 -0.258 0.000 0.950 315 A CA 0.101 52.002 52.037 -0.227 0.000 0.987 315 A CB -0.097 18.712 19.000 -0.318 0.000 1.146 315 A HN 0.387 nan 8.150 nan 0.000 0.488 316 N N 1.329 119.923 118.700 -0.176 0.000 2.192 316 N HA -0.263 4.475 4.740 -0.002 0.000 0.188 316 N C 1.319 176.722 175.510 -0.179 0.000 1.013 316 N CA 2.003 54.954 53.050 -0.165 0.000 0.863 316 N CB 0.063 38.498 38.487 -0.087 0.000 0.990 316 N HN 0.736 nan 8.380 nan 0.000 0.430 317 D N 0.924 121.221 120.400 -0.171 0.000 2.106 317 D HA -0.192 4.447 4.640 -0.002 0.000 0.191 317 D C 1.822 177.846 176.300 -0.461 0.000 0.997 317 D CA 1.678 55.584 54.000 -0.157 0.000 0.834 317 D CB -0.845 39.956 40.800 0.000 0.000 0.956 317 D HN 0.329 nan 8.370 nan 0.000 0.448 318 A N 1.165 123.438 122.820 -0.912 0.000 1.930 318 A HA 0.183 4.501 4.320 -0.002 0.000 0.217 318 A C 2.490 179.778 177.584 -0.493 0.000 1.175 318 A CA 2.373 53.714 52.037 -1.160 0.000 0.627 318 A CB -0.875 17.499 19.000 -1.043 0.000 0.815 318 A HN 0.405 nan 8.150 nan 0.000 0.443 319 A N -0.786 121.810 122.820 -0.373 0.000 1.902 319 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 319 A C 2.287 179.765 177.584 -0.176 0.000 1.181 319 A CA 2.338 54.214 52.037 -0.270 0.000 0.623 319 A CB -1.204 17.620 19.000 -0.292 0.000 0.818 319 A HN 0.424 nan 8.150 nan 0.000 0.443 320 T N 0.014 114.481 114.554 -0.145 0.000 2.904 320 T HA 0.141 4.489 4.350 -0.002 0.000 0.267 320 T C 2.164 176.857 174.700 -0.011 0.000 1.059 320 T CA 1.110 63.171 62.100 -0.065 0.000 1.137 320 T CB -0.306 68.538 68.868 -0.040 0.000 0.879 320 T HN 0.573 nan 8.240 nan 0.000 0.467 321 A N 1.320 124.147 122.820 0.012 0.000 1.933 321 A HA 0.008 4.327 4.320 -0.002 0.000 0.218 321 A C 2.254 179.881 177.584 0.071 0.000 1.175 321 A CA 1.071 53.176 52.037 0.114 0.000 0.628 321 A CB -0.722 18.470 19.000 0.321 0.000 0.814 321 A HN 0.497 nan 8.150 nan 0.000 0.444 322 I N -0.404 120.170 120.570 0.006 0.000 2.202 322 I HA -0.253 3.915 4.170 -0.002 0.000 0.242 322 I C 2.465 178.589 176.117 0.012 0.000 1.091 322 I CA 1.619 62.919 61.300 0.001 0.000 1.368 322 I CB -0.408 37.558 38.000 -0.056 0.000 1.058 322 I HN 0.444 nan 8.210 nan 0.000 0.410 323 E N 0.189 120.386 120.200 -0.004 0.000 2.110 323 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 323 E C 2.184 178.811 176.600 0.044 0.000 0.988 323 E CA 0.833 57.243 56.400 0.016 0.000 0.804 323 E CB -0.051 29.647 29.700 -0.004 0.000 0.745 323 E HN 0.431 nan 8.360 nan 0.000 0.458 324 Q N 0.367 120.194 119.800 0.046 0.000 2.050 324 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 324 Q C 2.245 178.301 176.000 0.093 0.000 0.980 324 Q CA 1.536 57.376 55.803 0.061 0.000 0.840 324 Q CB -0.598 28.175 28.738 0.058 0.000 0.898 324 Q HN 0.304 nan 8.270 nan 0.000 0.424 325 A N 0.605 123.491 122.820 0.110 0.000 1.978 325 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 325 A C 2.134 179.809 177.584 0.151 0.000 1.170 325 A CA 1.138 53.282 52.037 0.178 0.000 0.636 325 A CB -0.588 18.501 19.000 0.150 0.000 0.810 325 A HN 0.337 nan 8.150 nan 0.000 0.448 326 I N -0.293 120.327 120.570 0.083 0.000 2.406 326 I HA -0.161 4.007 4.170 -0.002 0.000 0.249 326 I C 1.754 177.920 176.117 0.080 0.000 1.122 326 I CA 0.768 62.100 61.300 0.052 0.000 1.431 326 I CB -0.435 37.583 38.000 0.030 0.000 1.087 326 I HN 0.299 nan 8.210 nan 0.000 0.424 327 N N 1.009 119.771 118.700 0.103 0.000 2.188 327 N HA -0.164 4.575 4.740 -0.002 0.000 0.184 327 N C 1.847 177.421 175.510 0.106 0.000 1.018 327 N CA 0.917 54.033 53.050 0.110 0.000 0.858 327 N CB -0.396 38.146 38.487 0.092 0.000 0.989 327 N HN 0.341 nan 8.380 nan 0.000 0.426 328 R N 1.047 121.624 120.500 0.128 0.000 2.070 328 R HA -0.048 4.291 4.340 -0.002 0.000 0.233 328 R C 2.057 178.479 176.300 0.203 0.000 1.137 328 R CA 1.533 57.720 56.100 0.146 0.000 0.945 328 R CB -0.318 30.071 30.300 0.148 0.000 0.845 328 R HN 0.146 nan 8.270 nan 0.000 0.430 329 A N 1.262 124.235 122.820 0.256 0.000 1.892 329 A HA -0.198 4.120 4.320 -0.002 0.000 0.218 329 A C 2.267 179.895 177.584 0.073 0.000 1.188 329 A CA 1.706 53.832 52.037 0.147 0.000 0.631 329 A CB -0.750 18.235 19.000 -0.024 0.000 0.822 329 A HN 0.401 nan 8.150 nan 0.000 0.447 330 L N -0.427 120.828 121.223 0.053 0.000 2.093 330 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 330 L C 2.756 179.660 176.870 0.057 0.000 1.085 330 L CA 1.580 56.441 54.840 0.035 0.000 0.755 330 L CB -0.545 41.533 42.059 0.032 0.000 0.904 330 L HN 0.695 nan 8.230 nan 0.000 0.435 331 E N 1.199 121.442 120.200 0.073 0.000 2.058 331 E HA -0.286 4.062 4.350 -0.002 0.000 0.194 331 E C 1.642 178.277 176.600 0.058 0.000 0.997 331 E CA 1.747 58.185 56.400 0.063 0.000 0.801 331 E CB -0.171 29.565 29.700 0.060 0.000 0.746 331 E HN 0.578 nan 8.360 nan 0.000 0.450 332 E N -0.371 119.873 120.200 0.073 0.000 2.333 332 E HA -0.060 4.288 4.350 -0.002 0.000 0.198 332 E C 1.023 177.655 176.600 0.053 0.000 1.007 332 E CA 0.522 56.964 56.400 0.069 0.000 0.845 332 E CB -0.145 29.621 29.700 0.110 0.000 0.766 332 E HN 0.617 nan 8.360 nan 0.000 0.507 333 G N 0.762 109.590 108.800 0.046 0.000 2.131 333 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.223 333 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.223 333 G C 0.237 175.148 174.900 0.018 0.000 0.990 333 G CA 0.060 45.180 45.100 0.034 0.000 0.671 333 G HN 0.136 nan 8.290 nan 0.000 0.521 334 V N 1.781 121.702 119.914 0.011 0.000 2.572 334 V HA 0.544 4.663 4.120 -0.002 0.000 0.291 334 V C 0.638 176.706 176.094 -0.043 0.000 1.039 334 V CA -0.035 62.255 62.300 -0.017 0.000 1.055 334 V CB 0.932 32.734 31.823 -0.035 0.000 0.969 334 V HN 0.394 nan 8.190 nan 0.000 0.482 335 R N 2.485 122.954 120.500 -0.050 0.000 2.621 335 R HA 0.476 4.815 4.340 -0.002 0.000 0.284 335 R C -0.079 176.172 176.300 -0.082 0.000 0.998 335 R CA -0.565 55.487 56.100 -0.080 0.000 0.895 335 R CB 2.037 32.297 30.300 -0.068 0.000 1.195 335 R HN 0.828 nan 8.270 nan 0.000 0.450 336 T N -1.657 112.833 114.554 -0.107 0.000 2.754 336 T HA 0.181 4.529 4.350 -0.002 0.000 0.286 336 T C 1.637 176.276 174.700 -0.101 0.000 0.997 336 T CA -0.060 61.983 62.100 -0.094 0.000 0.982 336 T CB 0.781 69.590 68.868 -0.097 0.000 1.027 336 T HN 0.640 nan 8.240 nan 0.000 0.529 337 G N 0.678 109.433 108.800 -0.075 0.000 2.432 337 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.219 337 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.219 337 G C 1.259 176.108 174.900 -0.085 0.000 1.135 337 G CA 0.947 46.012 45.100 -0.057 0.000 0.767 337 G HN 0.948 nan 8.290 nan 0.000 0.550 338 D N 0.609 120.932 120.400 -0.129 0.000 2.218 338 D HA -0.100 4.539 4.640 -0.002 0.000 0.204 338 D C 1.915 177.958 176.300 -0.429 0.000 0.976 338 D CA 0.653 54.544 54.000 -0.182 0.000 0.853 338 D CB -0.330 40.374 40.800 -0.161 0.000 0.939 338 D HN 0.423 nan 8.370 nan 0.000 0.481 339 L N -0.596 120.322 121.223 -0.508 0.000 2.959 339 L HA 0.433 4.771 4.340 -0.002 0.000 0.259 339 L C 1.591 178.182 176.870 -0.466 0.000 1.185 339 L CA 0.053 54.313 54.840 -0.965 0.000 0.998 339 L CB 0.689 42.362 42.059 -0.644 0.000 1.337 339 L HN 0.017 nan 8.230 nan 0.000 0.555 340 A N 0.253 122.980 122.820 -0.154 0.000 2.324 340 A HA 0.163 4.481 4.320 -0.002 0.000 0.220 340 A C 1.258 178.963 177.584 0.201 0.000 1.209 340 A CA -0.137 51.946 52.037 0.078 0.000 0.918 340 A CB 0.150 19.161 19.000 0.017 0.000 0.959 340 A HN 0.449 nan 8.150 nan 0.000 0.507 341 R N -1.847 118.759 120.500 0.177 0.000 3.641 341 R HA -0.226 4.112 4.340 -0.002 0.000 0.286 341 R C 0.989 177.354 176.300 0.108 0.000 1.153 341 R CA 0.902 57.139 56.100 0.228 0.000 0.775 341 R CB -2.738 27.803 30.300 0.401 0.000 1.215 341 R HN 1.766 nan 8.270 nan 0.000 0.474 342 G N -0.774 108.058 108.800 0.054 0.000 2.784 342 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.204 342 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.204 342 G C 0.307 175.222 174.900 0.025 0.000 1.300 342 G CA -0.047 45.071 45.100 0.030 0.000 0.863 342 G HN 1.175 nan 8.290 nan 0.000 0.541 343 A N 0.242 123.085 122.820 0.038 0.000 2.409 343 A HA 0.783 5.102 4.320 -0.002 0.000 0.267 343 A C 1.581 179.182 177.584 0.028 0.000 1.127 343 A CA 1.993 54.047 52.037 0.030 0.000 0.795 343 A CB 0.027 19.047 19.000 0.034 0.000 1.061 343 A HN 2.598 nan 8.150 nan 0.000 0.502 344 A N 0.985 123.814 122.820 0.016 0.000 3.250 344 A HA 0.118 4.436 4.320 -0.002 0.000 0.256 344 A C 1.038 178.624 177.584 0.003 0.000 1.231 344 A CA 1.027 53.071 52.037 0.012 0.000 1.193 344 A CB -2.266 16.745 19.000 0.020 0.000 1.149 344 A HN 2.672 nan 8.150 nan 0.000 0.930 345 A N -0.197 122.622 122.820 -0.003 0.000 2.406 345 A HA 0.582 4.900 4.320 -0.002 0.000 0.243 345 A C 0.839 178.410 177.584 -0.022 0.000 1.082 345 A CA 0.429 52.455 52.037 -0.019 0.000 0.786 345 A CB 0.084 19.069 19.000 -0.025 0.000 1.029 345 A HN 1.957 nan 8.150 nan 0.000 0.495 346 V N 0.214 120.108 119.914 -0.034 0.000 2.973 346 V HA 0.736 4.855 4.120 -0.002 0.000 0.314 346 V C 0.549 176.619 176.094 -0.040 0.000 1.066 346 V CA -0.206 62.073 62.300 -0.036 0.000 1.021 346 V CB 0.980 32.775 31.823 -0.046 0.000 1.076 346 V HN 1.287 nan 8.190 nan 0.000 0.462 347 S N 1.395 117.074 115.700 -0.036 0.000 2.624 347 S HA 0.166 4.634 4.470 -0.002 0.000 0.263 347 S C 1.152 175.727 174.600 -0.042 0.000 1.287 347 S CA 0.353 58.533 58.200 -0.034 0.000 0.990 347 S CB 0.671 63.855 63.200 -0.027 0.000 0.950 347 S HN 0.918 nan 8.310 nan 0.000 0.561 348 T N 1.259 115.790 114.554 -0.039 0.000 2.653 348 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 348 T C 1.259 175.934 174.700 -0.043 0.000 1.035 348 T CA 1.973 64.048 62.100 -0.041 0.000 1.154 348 T CB -0.732 68.117 68.868 -0.031 0.000 0.862 348 T HN 0.673 nan 8.240 nan 0.000 0.441 349 D N 0.317 120.696 120.400 -0.035 0.000 2.104 349 D HA -0.095 4.544 4.640 -0.002 0.000 0.194 349 D C 2.321 178.594 176.300 -0.044 0.000 0.994 349 D CA 1.184 55.163 54.000 -0.035 0.000 0.830 349 D CB -0.267 40.517 40.800 -0.026 0.000 0.959 349 D HN 0.319 nan 8.370 nan 0.000 0.452 350 E N 0.058 120.229 120.200 -0.047 0.000 2.107 350 E HA -0.109 4.239 4.350 -0.002 0.000 0.191 350 E C 1.894 178.442 176.600 -0.086 0.000 0.982 350 E CA 0.533 56.898 56.400 -0.058 0.000 0.809 350 E CB -0.252 29.420 29.700 -0.047 0.000 0.756 350 E HN 0.099 nan 8.360 nan 0.000 0.459 351 M N -0.514 119.035 119.600 -0.085 0.000 2.117 351 M HA 0.017 4.496 4.480 -0.002 0.000 0.262 351 M C 1.974 178.203 176.300 -0.119 0.000 1.065 351 M CA 2.226 57.461 55.300 -0.109 0.000 1.114 351 M CB -0.815 31.729 32.600 -0.093 0.000 1.361 351 M HN 0.119 nan 8.290 nan 0.000 0.408 352 G N -0.749 107.998 108.800 -0.087 0.000 2.403 352 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.216 352 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.216 352 G C 1.238 176.090 174.900 -0.080 0.000 1.154 352 G CA 0.910 45.965 45.100 -0.075 0.000 0.784 352 G HN 0.449 nan 8.290 nan 0.000 0.538 353 D N 0.643 120.997 120.400 -0.078 0.000 2.117 353 D HA -0.062 4.576 4.640 -0.002 0.000 0.197 353 D C 2.506 178.737 176.300 -0.115 0.000 0.987 353 D CA 0.467 54.425 54.000 -0.071 0.000 0.829 353 D CB -0.128 40.640 40.800 -0.053 0.000 0.961 353 D HN 0.336 nan 8.370 nan 0.000 0.460 354 I N 0.750 121.206 120.570 -0.191 0.000 2.179 354 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 354 I C 2.181 177.989 176.117 -0.516 0.000 1.088 354 I CA 0.582 61.647 61.300 -0.392 0.000 1.357 354 I CB -0.004 37.724 38.000 -0.453 0.000 1.051 354 I HN -0.013 nan 8.210 nan 0.000 0.409 355 I N 0.877 121.251 120.570 -0.327 0.000 2.179 355 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 355 I C 2.851 178.927 176.117 -0.068 0.000 1.088 355 I CA 1.674 62.854 61.300 -0.200 0.000 1.357 355 I CB -1.745 36.185 38.000 -0.116 0.000 1.051 355 I HN 0.182 nan 8.210 nan 0.000 0.409 356 A N 0.769 123.556 122.820 -0.055 0.000 1.917 356 A HA -0.265 4.053 4.320 -0.002 0.000 0.219 356 A C 2.564 180.170 177.584 0.037 0.000 1.182 356 A CA 2.079 54.115 52.037 -0.003 0.000 0.633 356 A CB -0.721 18.273 19.000 -0.011 0.000 0.819 356 A HN 0.379 nan 8.150 nan 0.000 0.448 357 R N -1.954 118.563 120.500 0.028 0.000 2.066 357 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 357 R C 1.928 178.380 176.300 0.254 0.000 1.131 357 R CA 1.647 57.814 56.100 0.111 0.000 0.955 357 R CB -0.392 29.971 30.300 0.104 0.000 0.851 357 R HN 0.541 nan 8.270 nan 0.000 0.432 358 Y N 0.075 120.379 120.300 0.007 0.000 2.274 358 Y HA -0.136 4.413 4.550 -0.002 0.000 0.290 358 Y C 2.291 178.202 175.900 0.018 0.000 1.145 358 Y CA 0.393 58.498 58.100 0.009 0.000 1.203 358 Y CB -0.745 37.721 38.460 0.010 0.000 0.984 358 Y HN -0.080 nan 8.280 nan 0.000 0.533 359 V N -0.094 119.937 119.914 0.196 0.000 2.244 359 V HA -0.284 3.835 4.120 -0.002 0.000 0.244 359 V C 2.600 178.754 176.094 0.101 0.000 1.042 359 V CA 1.857 64.246 62.300 0.147 0.000 1.006 359 V CB -1.395 30.509 31.823 0.136 0.000 0.641 359 V HN 0.374 nan 8.190 nan 0.000 0.446 360 A N -0.539 122.330 122.820 0.081 0.000 1.972 360 A HA -0.244 4.074 4.320 -0.002 0.000 0.219 360 A C 2.162 179.751 177.584 0.009 0.000 1.169 360 A CA 1.752 53.809 52.037 0.034 0.000 0.635 360 A CB -0.548 18.474 19.000 0.037 0.000 0.810 360 A HN 0.629 nan 8.150 nan 0.000 0.446 361 E N -1.171 119.051 120.200 0.037 0.000 2.515 361 E HA 0.152 4.500 4.350 -0.002 0.000 0.201 361 E C 1.438 178.022 176.600 -0.028 0.000 1.071 361 E CA 0.633 57.037 56.400 0.006 0.000 0.880 361 E CB -0.347 29.361 29.700 0.014 0.000 0.828 361 E HN 0.643 nan 8.360 nan 0.000 0.540 362 G N -0.392 108.391 108.800 -0.027 0.000 4.148 362 G HA2 -0.359 3.599 3.960 -0.002 0.000 0.221 362 G HA3 -0.359 3.599 3.960 -0.002 0.000 0.221 362 G C 0.401 175.285 174.900 -0.026 0.000 1.373 362 G CA 0.558 45.627 45.100 -0.052 0.000 0.940 362 G HN 0.248 nan 8.290 nan 0.000 0.610 363 V N 0.000 119.885 119.914 -0.048 0.000 2.409 363 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 363 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 363 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 363 V HN 0.000 nan 8.190 nan 0.000 0.556