REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bsc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.573 174.600 -0.046 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 2 M N 2.897 122.460 119.600 -0.062 0.000 2.211 2 M HA 0.330 4.810 4.480 0.000 0.000 0.356 2 M C 1.825 178.017 176.300 -0.181 0.000 1.216 2 M CA -0.140 55.107 55.300 -0.088 0.000 1.134 2 M CB 0.901 33.463 32.600 -0.064 0.000 1.564 2 M HN 1.043 nan 8.290 nan 0.000 0.463 3 S N 3.176 118.713 115.700 -0.272 0.000 2.368 3 S HA -0.084 4.386 4.470 0.000 0.000 0.225 3 S C 0.203 174.404 174.600 -0.665 0.000 1.030 3 S CA 0.969 58.894 58.200 -0.457 0.000 0.999 3 S CB -0.170 62.690 63.200 -0.567 0.000 0.844 3 S HN 0.639 nan 8.310 nan 0.000 0.459 4 Y N 0.117 120.197 120.300 -0.368 0.000 2.553 4 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 4 Y C -0.159 175.373 175.900 -0.614 0.000 1.019 4 Y CA -1.043 56.685 58.100 -0.620 0.000 1.032 4 Y CB 2.134 39.948 38.460 -1.076 0.000 1.284 4 Y HN -0.119 nan 8.280 nan 0.000 0.466 5 T N 1.044 115.317 114.554 -0.468 0.000 2.863 5 T HA 0.427 4.777 4.350 0.000 0.000 0.285 5 T C -1.505 172.979 174.700 -0.360 0.000 1.009 5 T CA -0.838 61.074 62.100 -0.314 0.000 0.989 5 T CB 0.686 69.491 68.868 -0.106 0.000 1.004 5 T HN 0.474 nan 8.240 nan 0.000 0.455 6 W N 1.337 122.689 121.300 0.087 0.000 2.600 6 W HA 0.364 5.024 4.660 0.000 0.000 0.325 6 W C 1.454 177.999 176.519 0.043 0.000 1.034 6 W CA -1.026 56.355 57.345 0.060 0.000 1.226 6 W CB 1.225 30.703 29.460 0.031 0.000 1.379 6 W HN 0.823 nan 8.180 nan 0.000 0.466 7 T N -1.456 113.262 114.554 0.274 0.000 3.023 7 T HA 0.210 4.560 4.350 0.000 0.000 0.266 7 T C 1.513 176.293 174.700 0.134 0.000 1.093 7 T CA 1.125 63.322 62.100 0.162 0.000 1.129 7 T CB -0.090 68.851 68.868 0.123 0.000 0.899 7 T HN 1.178 nan 8.240 nan 0.000 0.491 8 G N 0.927 109.814 108.800 0.145 0.000 2.211 8 G HA2 0.067 4.028 3.960 0.000 0.000 0.201 8 G HA3 0.067 4.028 3.960 0.000 0.000 0.201 8 G C 0.257 175.174 174.900 0.029 0.000 0.997 8 G CA -0.172 44.968 45.100 0.066 0.000 0.652 8 G HN 1.102 nan 8.290 nan 0.000 0.500 9 A N 1.037 123.887 122.820 0.050 0.000 2.450 9 A HA 0.673 4.993 4.320 0.000 0.000 0.255 9 A C 0.861 178.440 177.584 -0.009 0.000 1.096 9 A CA 0.005 52.057 52.037 0.026 0.000 0.778 9 A CB 0.201 19.228 19.000 0.044 0.000 1.031 9 A HN 0.814 nan 8.150 nan 0.000 0.494 10 L N 2.272 123.478 121.223 -0.029 0.000 2.467 10 L HA 0.158 4.498 4.340 0.000 0.000 0.270 10 L C 0.289 177.128 176.870 -0.053 0.000 1.205 10 L CA -0.103 54.700 54.840 -0.061 0.000 0.828 10 L CB 0.418 42.449 42.059 -0.046 0.000 1.101 10 L HN 0.553 nan 8.230 nan 0.000 0.479 11 I N 1.752 122.272 120.570 -0.084 0.000 2.421 11 I HA 0.050 4.220 4.170 0.000 0.000 0.291 11 I C 0.513 176.615 176.117 -0.025 0.000 1.089 11 I CA -0.063 61.205 61.300 -0.054 0.000 1.354 11 I CB 0.463 38.414 38.000 -0.081 0.000 1.413 11 I HN 0.652 nan 8.210 nan 0.000 0.513 12 T N 5.216 119.767 114.554 -0.006 0.000 2.928 12 T HA 0.574 4.925 4.350 0.000 0.000 0.284 12 T C -2.368 172.343 174.700 0.019 0.000 1.008 12 T CA -1.859 60.243 62.100 0.004 0.000 1.057 12 T CB 1.738 70.609 68.868 0.005 0.000 1.018 12 T HN 0.295 nan 8.240 nan 0.000 0.493 13 P HA 0.400 nan 4.420 nan 0.000 0.281 13 P C 0.130 177.451 177.300 0.034 0.000 1.264 13 P CA -0.736 62.384 63.100 0.033 0.000 0.824 13 P CB 1.263 32.983 31.700 0.033 0.000 1.092 14 C N 0.636 119.960 119.300 0.041 0.000 3.047 14 C HA 0.348 4.808 4.460 0.000 0.000 0.286 14 C C 1.718 176.728 174.990 0.033 0.000 1.337 14 C CA 1.179 60.219 59.018 0.037 0.000 1.696 14 C CB -0.872 26.893 27.740 0.043 0.000 2.160 14 C HN 0.675 nan 8.230 nan 0.000 0.545 15 A N 0.269 123.112 122.820 0.039 0.000 2.239 15 A HA 0.706 5.026 4.320 0.000 0.000 0.303 15 A C 0.137 177.747 177.584 0.044 0.000 1.114 15 A CA 0.295 52.356 52.037 0.040 0.000 0.871 15 A CB -0.349 18.679 19.000 0.046 0.000 1.201 15 A HN 0.751 nan 8.150 nan 0.000 0.506 16 A N -0.371 122.477 122.820 0.047 0.000 2.483 16 A HA 0.465 4.785 4.320 0.000 0.000 0.238 16 A C 0.049 177.675 177.584 0.069 0.000 1.070 16 A CA 0.220 52.289 52.037 0.053 0.000 0.770 16 A CB -0.224 18.807 19.000 0.051 0.000 1.008 16 A HN 0.731 nan 8.150 nan 0.000 0.497 17 E N 0.535 120.780 120.200 0.076 0.000 2.212 17 E HA 0.390 4.740 4.350 0.000 0.000 0.268 17 E C -1.002 175.676 176.600 0.131 0.000 0.902 17 E CA -0.447 56.012 56.400 0.098 0.000 0.779 17 E CB 1.756 31.504 29.700 0.080 0.000 1.172 17 E HN 0.716 nan 8.360 nan 0.000 0.409 18 E N 0.970 121.289 120.200 0.199 0.000 2.151 18 E HA 0.150 4.501 4.350 0.000 0.000 0.275 18 E C 0.013 176.829 176.600 0.360 0.000 0.936 18 E CA -0.177 56.377 56.400 0.258 0.000 0.777 18 E CB 1.463 31.350 29.700 0.312 0.000 1.108 18 E HN 0.565 nan 8.360 nan 0.000 0.401 19 S N 2.647 118.519 115.700 0.287 0.000 2.499 19 S HA 0.101 4.572 4.470 0.000 0.000 0.225 19 S C 0.734 175.564 174.600 0.383 0.000 1.050 19 S CA -0.122 58.278 58.200 0.333 0.000 0.928 19 S CB 0.316 63.657 63.200 0.235 0.000 0.803 19 S HN 0.200 nan 8.310 nan 0.000 0.506 20 K N 2.075 122.616 120.400 0.235 0.000 2.322 20 K HA 0.259 4.580 4.320 0.000 0.000 0.283 20 K C -0.464 176.133 176.600 -0.004 0.000 1.042 20 K CA -0.518 55.859 56.287 0.149 0.000 0.958 20 K CB 1.140 33.683 32.500 0.072 0.000 0.984 20 K HN 0.317 nan 8.250 nan 0.000 0.473 21 L N 5.763 126.966 121.223 -0.034 0.000 2.628 21 L HA 0.026 4.366 4.340 0.000 0.000 0.274 21 L C -2.266 174.322 176.870 -0.470 0.000 1.209 21 L CA -0.575 54.037 54.840 -0.381 0.000 0.930 21 L CB -0.180 41.813 42.059 -0.109 0.000 1.183 21 L HN 0.389 nan 8.230 nan 0.000 0.492 22 P HA 0.179 nan 4.420 nan 0.000 0.268 22 P C -1.002 176.058 177.300 -0.401 0.000 1.205 22 P CA 0.056 62.862 63.100 -0.490 0.000 0.771 22 P CB 0.499 31.860 31.700 -0.565 0.000 0.858 23 I N 3.049 123.446 120.570 -0.288 0.000 2.436 23 I HA 0.336 4.506 4.170 0.000 0.000 0.289 23 I C 0.415 176.423 176.117 -0.182 0.000 1.010 23 I CA -0.715 60.421 61.300 -0.273 0.000 1.098 23 I CB 1.369 39.217 38.000 -0.252 0.000 1.266 23 I HN 0.468 nan 8.210 nan 0.000 0.434 24 N N 4.582 123.186 118.700 -0.160 0.000 3.369 24 N HA 0.472 5.212 4.740 0.000 0.000 0.362 24 N C 0.446 175.912 175.510 -0.073 0.000 1.523 24 N CA -0.405 52.583 53.050 -0.105 0.000 0.684 24 N CB 0.388 38.813 38.487 -0.104 0.000 1.796 24 N HN 0.351 nan 8.380 nan 0.000 0.641 25 A N -0.834 121.954 122.820 -0.054 0.000 2.206 25 A HA 0.247 4.567 4.320 0.000 0.000 0.211 25 A C 1.620 179.187 177.584 -0.029 0.000 1.158 25 A CA 0.484 52.500 52.037 -0.035 0.000 0.761 25 A CB -0.894 18.088 19.000 -0.030 0.000 0.801 25 A HN 0.512 nan 8.150 nan 0.000 0.473 26 L N -1.506 119.696 121.223 -0.036 0.000 2.515 26 L HA 0.030 4.370 4.340 0.000 0.000 0.223 26 L C 2.438 179.327 176.870 0.032 0.000 1.079 26 L CA 0.469 55.305 54.840 -0.006 0.000 0.857 26 L CB -0.079 41.956 42.059 -0.039 0.000 1.050 26 L HN 0.233 nan 8.230 nan 0.000 0.476 27 S N 0.638 116.327 115.700 -0.019 0.000 2.365 27 S HA -0.179 4.291 4.470 0.000 0.000 0.225 27 S C 1.669 176.296 174.600 0.045 0.000 1.039 27 S CA 1.570 59.748 58.200 -0.037 0.000 1.033 27 S CB -0.316 62.770 63.200 -0.190 0.000 0.887 27 S HN 0.453 nan 8.310 nan 0.000 0.447 28 N N 1.392 120.136 118.700 0.073 0.000 2.381 28 N HA -0.047 4.693 4.740 0.000 0.000 0.182 28 N C 1.846 177.365 175.510 0.016 0.000 1.025 28 N CA 1.138 54.242 53.050 0.091 0.000 0.888 28 N CB -0.419 38.108 38.487 0.068 0.000 0.965 28 N HN 0.593 nan 8.380 nan 0.000 0.438 29 S N -0.311 115.392 115.700 0.004 0.000 2.453 29 S HA -0.026 4.444 4.470 0.000 0.000 0.231 29 S C 1.756 176.329 174.600 -0.045 0.000 1.005 29 S CA 0.341 58.513 58.200 -0.047 0.000 0.949 29 S CB -0.049 63.147 63.200 -0.007 0.000 0.774 29 S HN 0.201 nan 8.310 nan 0.000 0.510 30 L N -0.132 121.079 121.223 -0.019 0.000 2.388 30 L HA 0.612 4.952 4.340 0.000 0.000 0.209 30 L C 0.045 176.949 176.870 0.057 0.000 1.061 30 L CA 0.748 55.577 54.840 -0.018 0.000 0.834 30 L CB 0.310 42.172 42.059 -0.327 0.000 1.029 30 L HN 0.504 nan 8.230 nan 0.000 0.473 31 L N -1.044 120.213 121.223 0.057 0.000 2.588 31 L HA 0.338 4.678 4.340 0.000 0.000 0.263 31 L C 0.327 177.255 176.870 0.096 0.000 0.935 31 L CA -0.302 54.582 54.840 0.073 0.000 0.891 31 L CB 1.430 43.562 42.059 0.120 0.000 1.318 31 L HN -0.039 nan 8.230 nan 0.000 0.409 32 R N 1.176 121.589 120.500 -0.145 0.000 2.128 32 R HA 0.166 4.506 4.340 0.000 0.000 0.211 32 R C 0.023 176.062 176.300 -0.434 0.000 1.067 32 R CA 0.335 56.229 56.100 -0.344 0.000 1.010 32 R CB 0.120 30.207 30.300 -0.355 0.000 0.922 32 R HN 0.622 nan 8.270 nan 0.000 0.457 33 H N 0.730 119.725 119.070 -0.124 0.000 2.970 33 H HA 0.083 4.639 4.556 0.000 0.000 0.226 33 H C 0.476 175.832 175.328 0.046 0.000 1.909 33 H CA -0.298 55.708 56.048 -0.070 0.000 1.388 33 H CB -0.075 29.685 29.762 -0.003 0.000 1.773 33 H HN 0.358 nan 8.280 nan 0.000 0.559 34 H N 0.880 120.031 119.070 0.136 0.000 2.387 34 H HA -0.158 4.399 4.556 0.000 0.000 0.299 34 H C 1.871 177.263 175.328 0.107 0.000 1.090 34 H CA 0.972 57.074 56.048 0.091 0.000 1.332 34 H CB 0.322 30.111 29.762 0.045 0.000 1.386 34 H HN 0.626 nan 8.280 nan 0.000 0.516 35 N N 0.854 119.676 118.700 0.204 0.000 2.550 35 N HA -0.114 4.626 4.740 0.000 0.000 0.186 35 N C 1.305 176.910 175.510 0.158 0.000 1.110 35 N CA 0.757 53.898 53.050 0.152 0.000 0.912 35 N CB -0.204 38.338 38.487 0.091 0.000 0.968 35 N HN 0.319 nan 8.380 nan 0.000 0.448 36 M N 0.028 119.736 119.600 0.180 0.000 2.492 36 M HA 0.129 4.609 4.480 0.000 0.000 0.262 36 M C 0.008 176.478 176.300 0.284 0.000 1.090 36 M CA 0.292 55.707 55.300 0.192 0.000 1.110 36 M CB -0.121 32.586 32.600 0.179 0.000 1.407 36 M HN -0.073 nan 8.290 nan 0.000 0.470 37 V N 1.609 121.699 119.914 0.293 0.000 2.427 37 V HA 0.315 4.435 4.120 0.000 0.000 0.286 37 V C -0.682 175.669 176.094 0.428 0.000 1.034 37 V CA -0.761 61.734 62.300 0.326 0.000 0.893 37 V CB 0.939 32.916 31.823 0.256 0.000 0.982 37 V HN 0.376 nan 8.190 nan 0.000 0.452 38 Y N 2.663 123.117 120.300 0.257 0.000 2.615 38 Y HA 0.914 5.465 4.550 0.000 0.000 0.341 38 Y C -0.453 175.565 175.900 0.195 0.000 1.089 38 Y CA -1.697 56.568 58.100 0.274 0.000 1.049 38 Y CB 1.712 40.293 38.460 0.201 0.000 1.296 38 Y HN 0.654 nan 8.280 nan 0.000 0.470 39 A N 1.987 124.933 122.820 0.209 0.000 2.304 39 A HA 0.604 4.924 4.320 0.000 0.000 0.314 39 A C 0.064 177.715 177.584 0.111 0.000 1.187 39 A CA -0.369 51.580 52.037 -0.147 0.000 0.810 39 A CB 0.008 18.726 19.000 -0.470 0.000 1.183 39 A HN 1.121 nan 8.150 nan 0.000 0.487 40 T N 0.780 115.392 114.554 0.095 0.000 2.908 40 T HA 0.452 4.802 4.350 0.000 0.000 0.325 40 T C 0.442 175.196 174.700 0.089 0.000 1.092 40 T CA 0.656 62.866 62.100 0.183 0.000 1.125 40 T CB 0.214 69.200 68.868 0.197 0.000 1.016 40 T HN 1.591 nan 8.240 nan 0.000 0.550 41 T N -2.114 112.498 114.554 0.097 0.000 2.843 41 T HA 0.496 4.847 4.350 0.000 0.000 0.302 41 T C 1.308 176.039 174.700 0.050 0.000 1.232 41 T CA -0.336 61.803 62.100 0.066 0.000 1.009 41 T CB 1.263 70.177 68.868 0.078 0.000 1.254 41 T HN 0.823 nan 8.240 nan 0.000 0.504 42 S N 0.430 116.153 115.700 0.037 0.000 2.402 42 S HA -0.209 4.261 4.470 0.000 0.000 0.233 42 S C 1.930 176.534 174.600 0.006 0.000 1.030 42 S CA 0.879 59.090 58.200 0.019 0.000 1.003 42 S CB -0.643 62.567 63.200 0.017 0.000 0.813 42 S HN 0.629 nan 8.310 nan 0.000 0.477 43 R N 2.079 122.590 120.500 0.019 0.000 2.200 43 R HA 0.036 4.377 4.340 0.000 0.000 0.234 43 R C 2.216 178.517 176.300 0.002 0.000 1.127 43 R CA 1.294 57.401 56.100 0.011 0.000 0.989 43 R CB -0.873 29.442 30.300 0.026 0.000 0.869 43 R HN 0.707 nan 8.270 nan 0.000 0.459 44 S N -1.883 113.824 115.700 0.012 0.000 2.575 44 S HA 0.318 4.788 4.470 0.000 0.000 0.237 44 S C 1.398 175.988 174.600 -0.017 0.000 0.975 44 S CA 0.095 58.298 58.200 0.004 0.000 0.960 44 S CB 0.726 63.947 63.200 0.034 0.000 0.822 44 S HN 0.212 nan 8.310 nan 0.000 0.472 45 A N 1.357 124.153 122.820 -0.040 0.000 2.066 45 A HA 0.334 4.655 4.320 0.000 0.000 0.218 45 A C 2.144 179.640 177.584 -0.146 0.000 1.157 45 A CA 1.062 53.052 52.037 -0.078 0.000 0.670 45 A CB -1.352 17.595 19.000 -0.088 0.000 0.804 45 A HN 0.675 nan 8.150 nan 0.000 0.453 46 G N 0.269 108.982 108.800 -0.145 0.000 2.422 46 G HA2 -0.188 3.773 3.960 0.000 0.000 0.218 46 G HA3 -0.188 3.773 3.960 0.000 0.000 0.218 46 G C 1.467 176.288 174.900 -0.133 0.000 1.146 46 G CA 1.048 46.039 45.100 -0.181 0.000 0.769 46 G HN 0.450 nan 8.290 nan 0.000 0.547 47 L N -0.226 120.951 121.223 -0.076 0.000 2.083 47 L HA -0.041 4.299 4.340 0.000 0.000 0.209 47 L C 2.883 179.735 176.870 -0.031 0.000 1.083 47 L CA 1.368 56.183 54.840 -0.042 0.000 0.752 47 L CB -0.449 41.599 42.059 -0.020 0.000 0.899 47 L HN 0.185 nan 8.230 nan 0.000 0.433 48 R N 0.630 121.105 120.500 -0.042 0.000 2.062 48 R HA -0.126 4.214 4.340 0.000 0.000 0.229 48 R C 2.271 178.548 176.300 -0.038 0.000 1.128 48 R CA 1.427 57.517 56.100 -0.018 0.000 0.960 48 R CB -0.411 29.881 30.300 -0.014 0.000 0.855 48 R HN 0.315 nan 8.270 nan 0.000 0.432 49 Q N 0.270 119.976 119.800 -0.158 0.000 2.096 49 Q HA -0.251 4.090 4.340 0.000 0.000 0.208 49 Q C 2.026 178.016 176.000 -0.017 0.000 0.993 49 Q CA 2.220 57.879 55.803 -0.240 0.000 0.862 49 Q CB -0.229 28.086 28.738 -0.704 0.000 0.915 49 Q HN 0.294 nan 8.270 nan 0.000 0.416 50 K N 0.997 121.379 120.400 -0.030 0.000 2.044 50 K HA -0.240 4.081 4.320 0.000 0.000 0.210 50 K C 1.982 178.667 176.600 0.141 0.000 1.049 50 K CA 1.985 58.308 56.287 0.059 0.000 0.927 50 K CB -0.011 32.503 32.500 0.023 0.000 0.713 50 K HN 0.175 nan 8.250 nan 0.000 0.443 51 K N 0.059 120.537 120.400 0.131 0.000 2.243 51 K HA -0.020 4.300 4.320 0.000 0.000 0.201 51 K C 1.610 178.411 176.600 0.334 0.000 1.051 51 K CA 1.065 57.468 56.287 0.195 0.000 0.970 51 K CB 0.066 32.644 32.500 0.131 0.000 0.755 51 K HN 0.116 nan 8.250 nan 0.000 0.465 52 V N -1.171 118.909 119.914 0.276 0.000 3.623 52 V HA 0.107 4.228 4.120 0.000 0.000 0.271 52 V C 0.059 176.230 176.094 0.128 0.000 1.248 52 V CA -0.031 62.449 62.300 0.300 0.000 1.156 52 V CB -0.550 31.415 31.823 0.237 0.000 0.870 52 V HN 0.138 nan 8.190 nan 0.000 0.453 53 T N 4.212 118.902 114.554 0.227 0.000 2.801 53 T HA 0.728 5.078 4.350 0.000 0.000 0.306 53 T C -0.739 174.069 174.700 0.181 0.000 1.020 53 T CA -0.084 62.113 62.100 0.162 0.000 0.948 53 T CB 0.143 69.238 68.868 0.378 0.000 0.962 53 T HN 0.600 nan 8.240 nan 0.000 0.465 54 F N -0.181 119.855 119.950 0.143 0.000 2.779 54 F HA 0.726 5.253 4.527 0.000 0.000 0.316 54 F C -0.972 174.858 175.800 0.049 0.000 1.164 54 F CA -1.666 56.384 58.000 0.085 0.000 0.924 54 F CB 0.796 39.839 39.000 0.071 0.000 1.348 54 F HN 0.209 nan 8.300 nan 0.000 0.467 55 D N 0.270 120.849 120.400 0.299 0.000 2.225 55 D HA 0.533 5.174 4.640 0.000 0.000 0.249 55 D C -1.077 175.364 176.300 0.236 0.000 1.052 55 D CA -0.190 53.910 54.000 0.165 0.000 0.909 55 D CB 1.120 41.980 40.800 0.101 0.000 1.186 55 D HN 0.580 nan 8.370 nan 0.000 0.431 56 R N 1.986 122.563 120.500 0.128 0.000 2.437 56 R HA 0.556 4.897 4.340 0.000 0.000 0.310 56 R C -0.839 175.490 176.300 0.049 0.000 0.955 56 R CA -0.508 55.663 56.100 0.119 0.000 0.851 56 R CB 1.270 31.620 30.300 0.084 0.000 1.161 56 R HN 0.384 nan 8.270 nan 0.000 0.446 57 L N 1.871 123.115 121.223 0.035 0.000 2.334 57 L HA 0.574 4.914 4.340 0.000 0.000 0.272 57 L C -0.283 176.580 176.870 -0.012 0.000 1.020 57 L CA -0.756 54.086 54.840 0.003 0.000 0.812 57 L CB 1.916 43.971 42.059 -0.005 0.000 1.264 57 L HN 0.474 nan 8.230 nan 0.000 0.439 58 Q N 1.215 120.997 119.800 -0.029 0.000 2.309 58 Q HA 0.566 4.906 4.340 0.000 0.000 0.273 58 Q C -1.878 174.085 176.000 -0.062 0.000 1.040 58 Q CA -0.474 55.302 55.803 -0.045 0.000 0.834 58 Q CB 3.136 31.843 28.738 -0.051 0.000 1.345 58 Q HN 0.389 nan 8.270 nan 0.000 0.414 59 V N 5.248 125.119 119.914 -0.071 0.000 2.445 59 V HA 0.372 4.492 4.120 0.000 0.000 0.283 59 V C -0.872 175.188 176.094 -0.057 0.000 1.014 59 V CA -0.457 61.799 62.300 -0.073 0.000 0.852 59 V CB 1.325 33.099 31.823 -0.081 0.000 1.021 59 V HN 0.676 nan 8.190 nan 0.000 0.435 60 L N 5.369 126.535 121.223 -0.096 0.000 2.282 60 L HA 0.651 4.991 4.340 0.000 0.000 0.288 60 L C 0.081 176.956 176.870 0.008 0.000 1.033 60 L CA -0.469 54.283 54.840 -0.146 0.000 0.807 60 L CB 1.430 43.205 42.059 -0.475 0.000 1.209 60 L HN 0.659 nan 8.230 nan 0.000 0.423 61 D N 0.330 120.817 120.400 0.146 0.000 2.624 61 D HA 0.170 4.811 4.640 0.000 0.000 0.257 61 D C 0.149 176.525 176.300 0.127 0.000 1.167 61 D CA -0.546 53.524 54.000 0.117 0.000 1.086 61 D CB 0.577 41.447 40.800 0.116 0.000 1.210 61 D HN 0.393 nan 8.370 nan 0.000 0.631 62 D N -1.753 118.659 120.400 0.020 0.000 2.137 62 D HA -0.097 4.543 4.640 0.000 0.000 0.202 62 D C 1.825 178.122 176.300 -0.006 0.000 0.970 62 D CA 0.844 54.825 54.000 -0.032 0.000 0.837 62 D CB -0.002 40.715 40.800 -0.138 0.000 0.981 62 D HN 0.353 nan 8.370 nan 0.000 0.475 63 H N -0.530 118.600 119.070 0.101 0.000 2.353 63 H HA -0.194 4.362 4.556 0.000 0.000 0.298 63 H C 1.898 177.256 175.328 0.050 0.000 1.103 63 H CA 1.278 57.372 56.048 0.077 0.000 1.293 63 H CB -0.667 29.158 29.762 0.105 0.000 1.372 63 H HN 0.333 nan 8.280 nan 0.000 0.501 64 Y N 1.753 122.089 120.300 0.060 0.000 2.097 64 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 64 Y C 2.758 178.611 175.900 -0.077 0.000 1.152 64 Y CA 1.651 59.679 58.100 -0.120 0.000 1.136 64 Y CB -0.086 38.252 38.460 -0.204 0.000 0.975 64 Y HN -0.048 nan 8.280 nan 0.000 0.498 65 R N -0.018 120.544 120.500 0.104 0.000 2.092 65 R HA -0.135 4.205 4.340 0.000 0.000 0.231 65 R C 1.784 178.051 176.300 -0.056 0.000 1.119 65 R CA 1.367 57.471 56.100 0.008 0.000 0.970 65 R CB -0.299 30.048 30.300 0.078 0.000 0.864 65 R HN 0.392 nan 8.270 nan 0.000 0.440 66 D N 0.133 120.520 120.400 -0.020 0.000 2.092 66 D HA -0.142 4.498 4.640 0.000 0.000 0.193 66 D C 1.930 178.204 176.300 -0.043 0.000 0.994 66 D CA 1.185 55.177 54.000 -0.015 0.000 0.828 66 D CB -0.242 40.573 40.800 0.025 0.000 0.963 66 D HN -0.015 nan 8.370 nan 0.000 0.450 67 V N 0.979 120.847 119.914 -0.077 0.000 2.343 67 V HA -0.197 3.923 4.120 0.000 0.000 0.247 67 V C 2.432 178.443 176.094 -0.138 0.000 1.051 67 V CA 0.972 63.209 62.300 -0.105 0.000 1.036 67 V CB -0.457 31.271 31.823 -0.157 0.000 0.654 67 V HN 0.143 nan 8.190 nan 0.000 0.451 68 L N 0.866 121.945 121.223 -0.241 0.000 2.012 68 L HA -0.205 4.135 4.340 0.000 0.000 0.210 68 L C 2.437 179.237 176.870 -0.116 0.000 1.073 68 L CA 2.447 57.148 54.840 -0.231 0.000 0.748 68 L CB -0.882 40.982 42.059 -0.326 0.000 0.891 68 L HN 0.350 nan 8.230 nan 0.000 0.431 69 K N -0.561 119.787 120.400 -0.085 0.000 2.097 69 K HA -0.211 4.110 4.320 0.000 0.000 0.206 69 K C 1.968 178.550 176.600 -0.031 0.000 1.049 69 K CA 1.772 58.030 56.287 -0.047 0.000 0.933 69 K CB -0.164 32.316 32.500 -0.032 0.000 0.717 69 K HN 0.494 nan 8.250 nan 0.000 0.442 70 E N 0.190 120.374 120.200 -0.026 0.000 2.077 70 E HA -0.193 4.157 4.350 0.000 0.000 0.193 70 E C 2.060 178.659 176.600 -0.001 0.000 0.989 70 E CA 1.820 58.217 56.400 -0.005 0.000 0.800 70 E CB -0.063 29.643 29.700 0.010 0.000 0.746 70 E HN 0.365 nan 8.360 nan 0.000 0.452 71 M N 0.406 120.003 119.600 -0.006 0.000 2.117 71 M HA -0.189 4.291 4.480 0.000 0.000 0.262 71 M C 2.129 178.409 176.300 -0.033 0.000 1.065 71 M CA 1.487 56.780 55.300 -0.011 0.000 1.114 71 M CB -0.138 32.456 32.600 -0.010 0.000 1.361 71 M HN -0.066 nan 8.290 nan 0.000 0.408 72 K N 0.211 120.588 120.400 -0.039 0.000 2.147 72 K HA -0.073 4.247 4.320 0.000 0.000 0.205 72 K C 2.089 178.675 176.600 -0.023 0.000 1.049 72 K CA 1.300 57.566 56.287 -0.035 0.000 0.936 72 K CB -0.230 32.248 32.500 -0.037 0.000 0.722 72 K HN 0.307 nan 8.250 nan 0.000 0.446 73 A N 1.922 124.731 122.820 -0.019 0.000 1.902 73 A HA -0.166 4.154 4.320 0.000 0.000 0.217 73 A C 1.887 179.463 177.584 -0.014 0.000 1.181 73 A CA 1.348 53.377 52.037 -0.013 0.000 0.623 73 A CB -0.151 18.844 19.000 -0.008 0.000 0.818 73 A HN 0.082 nan 8.150 nan 0.000 0.443 74 K N -0.138 120.250 120.400 -0.020 0.000 2.057 74 K HA -0.032 4.288 4.320 0.000 0.000 0.206 74 K C 2.224 178.805 176.600 -0.032 0.000 1.050 74 K CA 1.280 57.550 56.287 -0.028 0.000 0.935 74 K CB -0.664 31.812 32.500 -0.040 0.000 0.715 74 K HN 0.438 nan 8.250 nan 0.000 0.439 75 A N 1.771 124.572 122.820 -0.032 0.000 2.015 75 A HA -0.125 4.196 4.320 0.000 0.000 0.219 75 A C 2.176 179.754 177.584 -0.010 0.000 1.163 75 A CA 1.892 53.914 52.037 -0.024 0.000 0.646 75 A CB -0.510 18.480 19.000 -0.017 0.000 0.806 75 A HN 0.414 nan 8.150 nan 0.000 0.448 76 S N -0.321 115.374 115.700 -0.009 0.000 2.555 76 S HA -0.093 4.377 4.470 0.000 0.000 0.230 76 S C 1.587 176.184 174.600 -0.004 0.000 0.978 76 S CA 1.488 59.687 58.200 -0.003 0.000 0.934 76 S CB -0.996 62.202 63.200 -0.003 0.000 0.766 76 S HN 0.756 nan 8.310 nan 0.000 0.533 77 T N -0.962 113.586 114.554 -0.009 0.000 3.081 77 T HA 0.308 4.658 4.350 0.000 0.000 0.250 77 T C 0.432 175.126 174.700 -0.010 0.000 1.100 77 T CA -0.193 61.902 62.100 -0.009 0.000 1.038 77 T CB -0.308 68.552 68.868 -0.013 0.000 0.962 77 T HN 0.171 nan 8.240 nan 0.000 0.516 78 V N 1.711 121.619 119.914 -0.011 0.000 2.567 78 V HA 0.481 4.601 4.120 0.000 0.000 0.289 78 V C -0.056 176.036 176.094 -0.003 0.000 1.049 78 V CA -0.920 61.372 62.300 -0.014 0.000 0.969 78 V CB 1.500 33.309 31.823 -0.023 0.000 0.995 78 V HN 0.385 nan 8.190 nan 0.000 0.471 79 K N 3.368 123.767 120.400 -0.003 0.000 2.535 79 K HA 0.734 5.054 4.320 0.000 0.000 0.253 79 K C -0.739 175.864 176.600 0.006 0.000 0.953 79 K CA -0.387 55.903 56.287 0.005 0.000 0.863 79 K CB 1.424 33.928 32.500 0.006 0.000 1.111 79 K HN 0.837 nan 8.250 nan 0.000 0.431 80 A N 4.052 126.879 122.820 0.012 0.000 2.324 80 A HA 0.469 4.789 4.320 0.000 0.000 0.330 80 A C -0.926 176.676 177.584 0.029 0.000 1.165 80 A CA -0.868 51.178 52.037 0.015 0.000 0.813 80 A CB 0.639 19.644 19.000 0.008 0.000 1.197 80 A HN 0.826 nan 8.150 nan 0.000 0.484 81 K N 1.411 121.832 120.400 0.034 0.000 2.143 81 K HA 0.602 4.922 4.320 0.000 0.000 0.272 81 K C -0.802 175.825 176.600 0.044 0.000 1.001 81 K CA -0.660 55.648 56.287 0.035 0.000 0.915 81 K CB 1.209 33.726 32.500 0.028 0.000 1.047 81 K HN 0.381 nan 8.250 nan 0.000 0.458 82 L N 4.104 125.349 121.223 0.037 0.000 2.385 82 L HA 0.191 4.531 4.340 0.000 0.000 0.281 82 L C -0.941 175.911 176.870 -0.031 0.000 1.106 82 L CA -0.322 54.535 54.840 0.027 0.000 0.856 82 L CB 0.090 42.176 42.059 0.044 0.000 1.186 82 L HN 0.640 nan 8.230 nan 0.000 0.453 83 L N 4.073 125.269 121.223 -0.045 0.000 2.461 83 L HA 0.267 4.607 4.340 0.000 0.000 0.272 83 L C 0.750 177.507 176.870 -0.188 0.000 1.197 83 L CA 0.652 55.436 54.840 -0.092 0.000 0.836 83 L CB 0.952 42.963 42.059 -0.079 0.000 1.105 83 L HN 0.867 nan 8.230 nan 0.000 0.477 84 S N 1.219 116.816 115.700 -0.171 0.000 2.632 84 S HA 0.260 4.731 4.470 0.000 0.000 0.267 84 S C 1.300 175.749 174.600 -0.251 0.000 1.276 84 S CA -0.722 57.353 58.200 -0.209 0.000 0.998 84 S CB 1.064 64.181 63.200 -0.138 0.000 0.953 84 S HN 0.342 nan 8.310 nan 0.000 0.547 85 V N 1.563 121.294 119.914 -0.304 0.000 2.282 85 V HA -0.208 3.913 4.120 0.000 0.000 0.249 85 V C 2.636 178.607 176.094 -0.205 0.000 1.057 85 V CA 2.453 64.564 62.300 -0.315 0.000 1.032 85 V CB -1.480 30.102 31.823 -0.402 0.000 0.645 85 V HN 0.876 nan 8.190 nan 0.000 0.447 86 E N 0.230 120.336 120.200 -0.156 0.000 2.038 86 E HA -0.221 4.129 4.350 0.000 0.000 0.195 86 E C 2.245 178.770 176.600 -0.124 0.000 1.000 86 E CA 1.653 57.982 56.400 -0.118 0.000 0.803 86 E CB -0.328 29.319 29.700 -0.088 0.000 0.750 86 E HN 0.683 nan 8.360 nan 0.000 0.448 87 E N -0.120 120.000 120.200 -0.133 0.000 2.085 87 E HA -0.199 4.151 4.350 0.000 0.000 0.194 87 E C 1.986 178.476 176.600 -0.182 0.000 0.994 87 E CA 1.068 57.382 56.400 -0.143 0.000 0.801 87 E CB -0.162 29.457 29.700 -0.135 0.000 0.743 87 E HN 0.292 nan 8.360 nan 0.000 0.453 88 A N 0.350 123.058 122.820 -0.188 0.000 1.969 88 A HA -0.163 4.157 4.320 0.000 0.000 0.218 88 A C 2.348 179.838 177.584 -0.156 0.000 1.169 88 A CA 0.944 52.867 52.037 -0.189 0.000 0.635 88 A CB -0.673 18.229 19.000 -0.164 0.000 0.810 88 A HN 0.366 nan 8.150 nan 0.000 0.445 89 C N -0.187 119.030 119.300 -0.138 0.000 2.425 89 C HA -0.051 4.409 4.460 0.000 0.000 0.277 89 C C 2.511 177.431 174.990 -0.117 0.000 1.280 89 C CA 1.125 60.075 59.018 -0.113 0.000 1.744 89 C CB -0.696 26.980 27.740 -0.107 0.000 1.989 89 C HN 0.470 nan 8.230 nan 0.000 0.491 90 K N 0.735 121.063 120.400 -0.119 0.000 2.439 90 K HA 0.097 4.418 4.320 0.000 0.000 0.197 90 K C 1.377 177.925 176.600 -0.087 0.000 1.041 90 K CA 0.801 57.028 56.287 -0.099 0.000 0.970 90 K CB -0.289 32.161 32.500 -0.083 0.000 0.773 90 K HN 0.547 nan 8.250 nan 0.000 0.479 91 L N 0.682 121.823 121.223 -0.136 0.000 2.607 91 L HA 0.055 4.395 4.340 0.000 0.000 0.228 91 L C 0.301 177.099 176.870 -0.120 0.000 1.123 91 L CA 0.040 54.791 54.840 -0.149 0.000 0.890 91 L CB 0.158 42.028 42.059 -0.315 0.000 1.103 91 L HN -0.138 nan 8.230 nan 0.000 0.468 92 T N 1.933 116.411 114.554 -0.126 0.000 2.780 92 T HA 0.242 4.592 4.350 0.000 0.000 0.294 92 T C -2.301 172.277 174.700 -0.203 0.000 0.949 92 T CA -1.123 60.893 62.100 -0.140 0.000 1.074 92 T CB 1.214 70.011 68.868 -0.117 0.000 0.910 92 T HN -0.128 nan 8.240 nan 0.000 0.501 93 P HA 0.153 nan 4.420 nan 0.000 0.269 93 P C -1.957 175.147 177.300 -0.327 0.000 1.215 93 P CA -1.389 61.553 63.100 -0.264 0.000 0.780 93 P CB 0.188 31.666 31.700 -0.371 0.000 0.898 94 P HA -0.105 nan 4.420 nan 0.000 0.222 94 P C 0.691 177.962 177.300 -0.048 0.000 1.153 94 P CA 1.448 64.449 63.100 -0.166 0.000 0.798 94 P CB -0.466 31.146 31.700 -0.146 0.000 0.796 95 H N -3.542 115.466 119.070 -0.104 0.000 2.526 95 H HA 0.383 4.939 4.556 0.000 0.000 0.274 95 H C 0.733 176.012 175.328 -0.083 0.000 0.999 95 H CA -0.468 55.536 56.048 -0.072 0.000 1.157 95 H CB -0.413 29.319 29.762 -0.051 0.000 1.407 95 H HN -0.131 nan 8.280 nan 0.000 0.568 96 S N 0.864 116.335 115.700 -0.382 0.000 2.568 96 S HA 0.369 4.839 4.470 0.000 0.000 0.282 96 S C 0.729 175.215 174.600 -0.191 0.000 1.338 96 S CA -0.316 57.684 58.200 -0.334 0.000 1.045 96 S CB 0.046 63.074 63.200 -0.285 0.000 0.873 96 S HN 0.667 nan 8.310 nan 0.000 0.516 97 A N 4.626 127.321 122.820 -0.207 0.000 2.520 97 A HA 0.290 4.610 4.320 0.000 0.000 0.245 97 A C 0.580 178.121 177.584 -0.072 0.000 1.072 97 A CA -0.358 51.602 52.037 -0.129 0.000 0.761 97 A CB -0.115 18.782 19.000 -0.172 0.000 1.004 97 A HN 0.889 nan 8.150 nan 0.000 0.499 98 K N 2.052 122.417 120.400 -0.058 0.000 2.336 98 K HA 0.268 4.588 4.320 0.000 0.000 0.262 98 K C 0.330 176.848 176.600 -0.137 0.000 0.992 98 K CA 0.106 56.336 56.287 -0.096 0.000 0.927 98 K CB 0.379 32.828 32.500 -0.086 0.000 0.956 98 K HN 0.467 nan 8.250 nan 0.000 0.495 99 S N 0.324 115.836 115.700 -0.314 0.000 2.592 99 S HA 0.076 4.546 4.470 0.000 0.000 0.271 99 S C 0.500 174.905 174.600 -0.325 0.000 1.326 99 S CA -0.581 57.386 58.200 -0.389 0.000 1.024 99 S CB 0.638 63.250 63.200 -0.980 0.000 0.921 99 S HN 0.673 nan 8.310 nan 0.000 0.527 100 K N 2.261 122.456 120.400 -0.341 0.000 2.444 100 K HA 0.088 4.408 4.320 0.000 0.000 0.193 100 K C -0.115 176.133 176.600 -0.588 0.000 1.024 100 K CA 0.579 56.599 56.287 -0.445 0.000 1.077 100 K CB -0.025 32.169 32.500 -0.511 0.000 0.833 100 K HN 0.598 nan 8.250 nan 0.000 0.517 101 F N 0.945 120.726 119.950 -0.283 0.000 2.660 101 F HA 0.233 4.761 4.527 0.000 0.000 0.297 101 F C 0.977 176.677 175.800 -0.167 0.000 1.132 101 F CA -0.452 57.402 58.000 -0.243 0.000 1.372 101 F CB 0.372 39.102 39.000 -0.449 0.000 1.003 101 F HN 0.053 nan 8.300 nan 0.000 0.524 102 G N 1.138 109.884 108.800 -0.090 0.000 2.353 102 G HA2 -0.271 3.689 3.960 0.000 0.000 0.294 102 G HA3 -0.271 3.689 3.960 0.000 0.000 0.294 102 G C -0.569 174.400 174.900 0.114 0.000 1.077 102 G CA 0.326 45.422 45.100 -0.006 0.000 1.098 102 G HN 0.608 nan 8.290 nan 0.000 0.511 103 Y N -2.750 117.548 120.300 -0.003 0.000 2.689 103 Y HA 0.812 5.362 4.550 0.000 0.000 0.333 103 Y C 0.375 176.273 175.900 -0.003 0.000 1.208 103 Y CA -1.125 56.974 58.100 -0.001 0.000 1.055 103 Y CB 0.456 38.918 38.460 0.003 0.000 1.304 103 Y HN 0.809 nan 8.280 nan 0.000 0.455 104 G N -0.482 108.418 108.800 0.167 0.000 2.818 104 G HA2 0.552 4.512 3.960 0.000 0.000 0.286 104 G HA3 0.552 4.512 3.960 0.000 0.000 0.286 104 G C 0.179 175.137 174.900 0.097 0.000 1.364 104 G CA -0.728 44.403 45.100 0.052 0.000 0.938 104 G HN 1.214 nan 8.290 nan 0.000 0.490 105 A N -0.056 122.773 122.820 0.016 0.000 1.892 105 A HA -0.097 4.224 4.320 0.000 0.000 0.218 105 A C 2.182 179.752 177.584 -0.024 0.000 1.188 105 A CA 2.381 54.407 52.037 -0.018 0.000 0.631 105 A CB -0.508 18.445 19.000 -0.079 0.000 0.822 105 A HN 0.567 nan 8.150 nan 0.000 0.447 106 K N -0.399 119.988 120.400 -0.023 0.000 2.148 106 K HA -0.104 4.216 4.320 0.000 0.000 0.204 106 K C 1.391 177.982 176.600 -0.016 0.000 1.050 106 K CA 1.370 57.636 56.287 -0.035 0.000 0.942 106 K CB -0.108 32.373 32.500 -0.031 0.000 0.724 106 K HN 0.485 nan 8.250 nan 0.000 0.446 107 D N -0.040 120.375 120.400 0.024 0.000 2.178 107 D HA -0.119 4.522 4.640 0.000 0.000 0.202 107 D C 1.801 178.101 176.300 -0.000 0.000 0.974 107 D CA 0.788 54.805 54.000 0.028 0.000 0.841 107 D CB -0.146 40.706 40.800 0.086 0.000 0.953 107 D HN -0.040 nan 8.370 nan 0.000 0.478 108 V N 1.197 121.128 119.914 0.029 0.000 2.270 108 V HA -0.201 3.919 4.120 0.000 0.000 0.245 108 V C 2.534 178.594 176.094 -0.056 0.000 1.043 108 V CA 1.475 63.768 62.300 -0.012 0.000 1.014 108 V CB -0.280 31.569 31.823 0.043 0.000 0.645 108 V HN 0.117 nan 8.190 nan 0.000 0.447 109 R N 1.161 121.620 120.500 -0.068 0.000 2.070 109 R HA -0.147 4.193 4.340 0.000 0.000 0.233 109 R C 1.894 178.147 176.300 -0.078 0.000 1.137 109 R CA 1.872 57.914 56.100 -0.097 0.000 0.945 109 R CB -0.698 29.519 30.300 -0.138 0.000 0.845 109 R HN 0.817 nan 8.270 nan 0.000 0.430 110 N N 1.507 120.170 118.700 -0.062 0.000 2.515 110 N HA -0.041 4.700 4.740 0.000 0.000 0.191 110 N C 0.081 175.562 175.510 -0.048 0.000 1.182 110 N CA 0.081 53.101 53.050 -0.050 0.000 0.879 110 N CB 0.082 38.545 38.487 -0.040 0.000 0.984 110 N HN 0.146 nan 8.380 nan 0.000 0.453 111 L N 0.628 121.816 121.223 -0.057 0.000 3.898 111 L HA -0.242 4.099 4.340 0.000 0.000 0.407 111 L C 0.430 177.263 176.870 -0.062 0.000 1.207 111 L CA 0.220 55.022 54.840 -0.064 0.000 0.931 111 L CB -2.455 39.569 42.059 -0.059 0.000 2.014 111 L HN 0.480 nan 8.230 nan 0.000 0.858 112 S N -0.874 114.790 115.700 -0.061 0.000 2.566 112 S HA 0.157 4.627 4.470 0.000 0.000 0.280 112 S C 1.519 176.075 174.600 -0.074 0.000 1.343 112 S CA 0.132 58.299 58.200 -0.055 0.000 1.036 112 S CB 1.586 64.762 63.200 -0.039 0.000 0.866 112 S HN 0.543 nan 8.310 nan 0.000 0.526 113 S N 2.193 117.861 115.700 -0.053 0.000 2.423 113 S HA -0.121 4.349 4.470 0.000 0.000 0.231 113 S C 1.700 176.260 174.600 -0.067 0.000 1.014 113 S CA 0.953 59.124 58.200 -0.049 0.000 0.965 113 S CB -0.536 62.646 63.200 -0.030 0.000 0.785 113 S HN 0.823 nan 8.310 nan 0.000 0.495 114 K N 1.261 121.617 120.400 -0.075 0.000 2.057 114 K HA 0.005 4.325 4.320 0.000 0.000 0.207 114 K C 2.315 178.761 176.600 -0.257 0.000 1.049 114 K CA 1.181 57.416 56.287 -0.086 0.000 0.931 114 K CB -0.533 31.953 32.500 -0.024 0.000 0.714 114 K HN 0.502 nan 8.250 nan 0.000 0.440 115 A N 0.414 122.984 122.820 -0.417 0.000 1.897 115 A HA -0.068 4.252 4.320 0.000 0.000 0.215 115 A C 2.179 179.507 177.584 -0.427 0.000 1.181 115 A CA 1.173 52.706 52.037 -0.840 0.000 0.620 115 A CB -0.462 18.165 19.000 -0.622 0.000 0.821 115 A HN 0.138 nan 8.150 nan 0.000 0.443 116 V N 0.997 120.784 119.914 -0.212 0.000 2.407 116 V HA -0.301 3.819 4.120 0.000 0.000 0.248 116 V C 2.145 178.247 176.094 0.013 0.000 1.055 116 V CA 2.237 64.482 62.300 -0.092 0.000 1.049 116 V CB -1.240 30.565 31.823 -0.031 0.000 0.662 116 V HN 0.632 nan 8.190 nan 0.000 0.455 117 N N -0.761 117.936 118.700 -0.006 0.000 2.039 117 N HA -0.224 4.516 4.740 0.000 0.000 0.193 117 N C 2.036 177.574 175.510 0.047 0.000 1.044 117 N CA 1.354 54.429 53.050 0.041 0.000 0.847 117 N CB -0.317 38.178 38.487 0.013 0.000 1.030 117 N HN 0.552 nan 8.380 nan 0.000 0.422 118 H N 1.424 120.444 119.070 -0.083 0.000 2.352 118 H HA -0.072 4.484 4.556 0.000 0.000 0.299 118 H C 2.087 177.395 175.328 -0.033 0.000 1.097 118 H CA 1.331 57.344 56.048 -0.058 0.000 1.311 118 H CB -0.096 29.673 29.762 0.011 0.000 1.377 118 H HN 0.204 nan 8.280 nan 0.000 0.504 119 I N 0.383 120.929 120.570 -0.039 0.000 2.163 119 I HA -0.334 3.837 4.170 0.000 0.000 0.243 119 I C 2.749 178.812 176.117 -0.091 0.000 1.085 119 I CA 1.311 62.569 61.300 -0.070 0.000 1.347 119 I CB -0.529 37.411 38.000 -0.100 0.000 1.044 119 I HN 0.358 nan 8.210 nan 0.000 0.408 120 H N 0.485 119.517 119.070 -0.064 0.000 2.319 120 H HA -0.153 4.403 4.556 0.000 0.000 0.299 120 H C 2.621 177.953 175.328 0.006 0.000 1.092 120 H CA 2.096 58.134 56.048 -0.018 0.000 1.302 120 H CB -0.253 29.485 29.762 -0.040 0.000 1.373 120 H HN 0.419 nan 8.280 nan 0.000 0.497 121 S N 0.146 115.865 115.700 0.033 0.000 2.423 121 S HA -0.067 4.403 4.470 0.000 0.000 0.231 121 S C 2.353 176.879 174.600 -0.123 0.000 1.014 121 S CA 1.063 59.229 58.200 -0.057 0.000 0.965 121 S CB -0.736 62.391 63.200 -0.122 0.000 0.785 121 S HN 0.090 nan 8.310 nan 0.000 0.495 122 V N 0.767 120.557 119.914 -0.208 0.000 2.427 122 V HA -0.096 4.024 4.120 0.000 0.000 0.248 122 V C 2.208 178.303 176.094 0.001 0.000 1.051 122 V CA 1.647 63.849 62.300 -0.163 0.000 1.048 122 V CB -0.982 30.728 31.823 -0.189 0.000 0.666 122 V HN 0.716 nan 8.190 nan 0.000 0.456 123 W N 1.331 122.563 121.300 -0.114 0.000 2.355 123 W HA -0.215 4.445 4.660 0.000 0.000 0.309 123 W C 2.487 178.979 176.519 -0.046 0.000 1.206 123 W CA 2.256 59.559 57.345 -0.070 0.000 1.284 123 W CB -0.080 29.339 29.460 -0.070 0.000 1.145 123 W HN 0.226 nan 8.180 nan 0.000 0.502 124 K N 0.610 121.065 120.400 0.092 0.000 2.057 124 K HA -0.258 4.062 4.320 0.000 0.000 0.207 124 K C 1.727 178.273 176.600 -0.090 0.000 1.049 124 K CA 2.189 58.477 56.287 0.001 0.000 0.931 124 K CB -0.635 31.899 32.500 0.058 0.000 0.714 124 K HN -0.013 nan 8.250 nan 0.000 0.440 125 D N 0.471 120.821 120.400 -0.084 0.000 2.149 125 D HA -0.164 4.477 4.640 0.000 0.000 0.198 125 D C 1.993 178.209 176.300 -0.140 0.000 0.990 125 D CA 1.023 54.965 54.000 -0.097 0.000 0.839 125 D CB 0.038 40.785 40.800 -0.088 0.000 0.948 125 D HN 0.215 nan 8.370 nan 0.000 0.460 126 L N -0.156 120.946 121.223 -0.202 0.000 2.083 126 L HA -0.130 4.210 4.340 0.000 0.000 0.209 126 L C 2.423 179.101 176.870 -0.320 0.000 1.083 126 L CA 0.661 55.334 54.840 -0.278 0.000 0.752 126 L CB -0.302 41.526 42.059 -0.384 0.000 0.899 126 L HN 0.231 nan 8.230 nan 0.000 0.433 127 L N -0.859 120.140 121.223 -0.372 0.000 2.141 127 L HA -0.167 4.174 4.340 0.000 0.000 0.209 127 L C 2.130 178.900 176.870 -0.165 0.000 1.094 127 L CA 1.189 55.852 54.840 -0.295 0.000 0.763 127 L CB -0.378 41.516 42.059 -0.275 0.000 0.908 127 L HN 0.301 nan 8.230 nan 0.000 0.437 128 E N -1.189 118.932 120.200 -0.131 0.000 2.340 128 E HA -0.027 4.323 4.350 0.000 0.000 0.194 128 E C 0.233 176.789 176.600 -0.074 0.000 0.996 128 E CA 0.091 56.441 56.400 -0.083 0.000 0.869 128 E CB 0.441 30.103 29.700 -0.063 0.000 0.835 128 E HN 0.168 nan 8.360 nan 0.000 0.493 129 D N 0.317 120.665 120.400 -0.087 0.000 2.492 129 D HA 0.068 4.708 4.640 0.000 0.000 0.248 129 D C -0.166 176.087 176.300 -0.079 0.000 1.101 129 D CA -0.248 53.711 54.000 -0.069 0.000 0.840 129 D CB 1.524 42.287 40.800 -0.061 0.000 1.209 129 D HN -0.025 nan 8.370 nan 0.000 0.524 130 T N 0.352 114.868 114.554 -0.062 0.000 3.228 130 T HA 0.214 4.565 4.350 0.000 0.000 0.278 130 T C 1.111 175.785 174.700 -0.043 0.000 1.014 130 T CA 0.175 62.239 62.100 -0.061 0.000 0.904 130 T CB -0.256 68.581 68.868 -0.053 0.000 1.110 130 T HN 0.195 nan 8.240 nan 0.000 0.541 131 V N -3.085 116.807 119.914 -0.036 0.000 3.431 131 V HA 0.373 4.493 4.120 0.000 0.000 0.255 131 V C 0.583 176.669 176.094 -0.013 0.000 1.403 131 V CA -0.105 62.182 62.300 -0.021 0.000 1.101 131 V CB -0.280 31.534 31.823 -0.016 0.000 0.891 131 V HN 0.311 nan 8.190 nan 0.000 0.446 132 T N 4.371 118.914 114.554 -0.018 0.000 2.738 132 T HA 0.370 4.720 4.350 0.000 0.000 0.293 132 T C -2.523 172.176 174.700 -0.002 0.000 0.913 132 T CA -0.643 61.454 62.100 -0.004 0.000 1.103 132 T CB 0.595 69.461 68.868 -0.005 0.000 0.880 132 T HN 0.303 nan 8.240 nan 0.000 0.526 133 P HA 0.049 nan 4.420 nan 0.000 0.263 133 P C -0.303 177.000 177.300 0.004 0.000 1.168 133 P CA 0.213 63.326 63.100 0.021 0.000 0.759 133 P CB 0.302 32.052 31.700 0.083 0.000 0.782 134 I N 2.729 123.286 120.570 -0.023 0.000 2.353 134 I HA 0.147 4.317 4.170 0.000 0.000 0.293 134 I C 0.888 176.996 176.117 -0.015 0.000 0.992 134 I CA -0.576 60.716 61.300 -0.012 0.000 1.268 134 I CB 0.964 38.946 38.000 -0.030 0.000 1.387 134 I HN 0.305 nan 8.210 nan 0.000 0.478 135 D N 4.468 124.875 120.400 0.011 0.000 2.449 135 D HA 0.138 4.778 4.640 0.000 0.000 0.236 135 D C -0.300 175.974 176.300 -0.042 0.000 1.149 135 D CA 0.505 54.499 54.000 -0.010 0.000 0.878 135 D CB 0.753 41.560 40.800 0.011 0.000 1.198 135 D HN 0.608 nan 8.370 nan 0.000 0.446 136 T N -0.856 113.644 114.554 -0.090 0.000 2.903 136 T HA 0.586 4.936 4.350 0.000 0.000 0.299 136 T C -0.491 174.060 174.700 -0.248 0.000 1.093 136 T CA -0.988 61.015 62.100 -0.162 0.000 1.002 136 T CB 1.529 70.320 68.868 -0.129 0.000 1.127 136 T HN 0.200 nan 8.240 nan 0.000 0.488 137 T N 2.398 116.646 114.554 -0.510 0.000 2.795 137 T HA 0.577 4.927 4.350 0.000 0.000 0.282 137 T C -0.344 174.083 174.700 -0.455 0.000 0.980 137 T CA -0.604 61.170 62.100 -0.545 0.000 1.012 137 T CB 0.722 69.111 68.868 -0.798 0.000 0.936 137 T HN 0.719 nan 8.240 nan 0.000 0.457 138 I N 4.448 124.919 120.570 -0.164 0.000 2.354 138 I HA 0.480 4.650 4.170 0.000 0.000 0.292 138 I C -0.758 175.379 176.117 0.034 0.000 0.989 138 I CA -0.725 60.565 61.300 -0.017 0.000 1.188 138 I CB 0.573 38.620 38.000 0.078 0.000 1.342 138 I HN 0.418 nan 8.210 nan 0.000 0.457 139 M N 6.010 125.679 119.600 0.115 0.000 2.727 139 M HA 0.566 5.047 4.480 0.000 0.000 0.300 139 M C -0.594 175.769 176.300 0.104 0.000 1.246 139 M CA -0.711 54.669 55.300 0.132 0.000 0.835 139 M CB 1.863 34.603 32.600 0.233 0.000 1.755 139 M HN 0.562 nan 8.290 nan 0.000 0.473 140 A N 1.361 124.227 122.820 0.076 0.000 2.292 140 A HA 0.546 4.867 4.320 0.000 0.000 0.319 140 A C -0.342 177.279 177.584 0.063 0.000 1.206 140 A CA -0.634 51.439 52.037 0.061 0.000 0.835 140 A CB 0.501 19.524 19.000 0.038 0.000 1.164 140 A HN 0.743 nan 8.150 nan 0.000 0.505 141 K N 1.936 122.373 120.400 0.063 0.000 2.298 141 K HA 0.107 4.427 4.320 0.000 0.000 0.280 141 K C -0.691 175.911 176.600 0.003 0.000 1.032 141 K CA 0.069 56.379 56.287 0.037 0.000 0.958 141 K CB 0.527 33.055 32.500 0.048 0.000 0.978 141 K HN 0.743 nan 8.250 nan 0.000 0.472 142 N N 3.076 121.748 118.700 -0.046 0.000 2.469 142 N HA 0.073 4.813 4.740 0.000 0.000 0.239 142 N C -0.993 174.374 175.510 -0.238 0.000 1.053 142 N CA -0.179 52.799 53.050 -0.120 0.000 0.937 142 N CB 0.795 39.207 38.487 -0.124 0.000 1.163 142 N HN 0.403 nan 8.380 nan 0.000 0.509 143 E N 0.685 120.725 120.200 -0.267 0.000 2.281 143 E HA 0.567 4.917 4.350 0.000 0.000 0.262 143 E C -0.887 175.235 176.600 -0.797 0.000 0.933 143 E CA -1.043 55.064 56.400 -0.489 0.000 0.809 143 E CB 2.252 31.724 29.700 -0.379 0.000 1.242 143 E HN 0.067 nan 8.360 nan 0.000 0.418 144 V N 2.436 121.701 119.914 -1.081 0.000 2.495 144 V HA 0.541 4.661 4.120 0.000 0.000 0.298 144 V C -1.056 174.303 176.094 -1.226 0.000 1.031 144 V CA -0.494 61.211 62.300 -0.991 0.000 0.871 144 V CB 0.556 31.986 31.823 -0.654 0.000 0.988 144 V HN 0.518 nan 8.190 nan 0.000 0.432 145 F N 2.038 121.662 119.950 -0.544 0.000 2.726 145 F HA 0.662 5.189 4.527 0.000 0.000 0.324 145 F C 0.046 175.740 175.800 -0.177 0.000 1.140 145 F CA -0.810 56.973 58.000 -0.362 0.000 0.964 145 F CB 1.172 39.965 39.000 -0.345 0.000 1.399 145 F HN 0.557 nan 8.300 nan 0.000 0.491 146 C N 2.117 121.579 119.300 0.270 0.000 2.366 146 C HA 0.813 5.273 4.460 0.000 0.000 0.345 146 C C 0.003 175.237 174.990 0.406 0.000 1.209 146 C CA -0.714 58.487 59.018 0.305 0.000 2.050 146 C CB 0.423 28.271 27.740 0.181 0.000 2.359 146 C HN 0.770 nan 8.230 nan 0.000 0.527 147 V N 4.820 124.946 119.914 0.354 0.000 2.673 147 V HA 0.346 4.466 4.120 0.000 0.000 0.303 147 V C -0.290 175.872 176.094 0.113 0.000 1.046 147 V CA 0.357 62.775 62.300 0.197 0.000 1.126 147 V CB 0.383 32.243 31.823 0.061 0.000 0.934 147 V HN 1.066 nan 8.190 nan 0.000 0.487 155 K N 3.200 123.654 120.400 0.091 0.000 2.172 155 K HA 0.378 4.699 4.320 0.000 0.000 0.276 155 K C -2.178 174.492 176.600 0.117 0.000 1.013 155 K CA -1.764 54.547 56.287 0.041 0.000 0.913 155 K CB 0.756 33.180 32.500 -0.127 0.000 1.055 155 K HN 0.233 nan 8.250 nan 0.000 0.461 156 P HA -0.036 nan 4.420 nan 0.000 0.269 156 P C -0.593 176.770 177.300 0.105 0.000 1.215 156 P CA -0.312 62.831 63.100 0.073 0.000 0.780 156 P CB 0.534 32.253 31.700 0.032 0.000 0.898 157 A N 3.294 126.178 122.820 0.108 0.000 2.561 157 A HA -0.002 4.319 4.320 0.000 0.000 0.234 157 A C 0.700 178.339 177.584 0.092 0.000 1.055 157 A CA 0.227 52.330 52.037 0.111 0.000 0.756 157 A CB -0.430 18.616 19.000 0.077 0.000 0.986 157 A HN 0.542 nan 8.150 nan 0.000 0.505 158 R N 0.589 121.157 120.500 0.113 0.000 2.531 158 R HA 0.429 4.769 4.340 0.000 0.000 0.273 158 R C -0.683 175.673 176.300 0.095 0.000 1.070 158 R CA -0.493 55.672 56.100 0.108 0.000 1.112 158 R CB 0.321 30.700 30.300 0.131 0.000 1.049 158 R HN 0.562 nan 8.270 nan 0.000 0.508 159 L N 3.655 124.938 121.223 0.100 0.000 2.334 159 L HA 0.459 4.799 4.340 0.000 0.000 0.277 159 L C -0.367 176.591 176.870 0.148 0.000 1.075 159 L CA -0.316 54.589 54.840 0.107 0.000 0.804 159 L CB 1.206 43.319 42.059 0.091 0.000 1.174 159 L HN 0.553 nan 8.230 nan 0.000 0.438 160 I N 2.787 123.459 120.570 0.170 0.000 2.466 160 I HA 0.567 4.737 4.170 0.000 0.000 0.289 160 I C -1.165 175.122 176.117 0.283 0.000 1.026 160 I CA -0.257 61.181 61.300 0.229 0.000 1.078 160 I CB 1.743 39.878 38.000 0.225 0.000 1.249 160 I HN 0.199 nan 8.210 nan 0.000 0.429 161 V N 8.874 128.950 119.914 0.270 0.000 2.444 161 V HA 0.600 4.720 4.120 0.000 0.000 0.294 161 V C -0.778 175.456 176.094 0.233 0.000 1.022 161 V CA -0.471 61.932 62.300 0.172 0.000 0.850 161 V CB 1.084 32.995 31.823 0.146 0.000 0.992 161 V HN 0.597 nan 8.190 nan 0.000 0.426 162 F N 5.017 125.011 119.950 0.074 0.000 2.619 162 F HA 0.946 5.473 4.527 0.000 0.000 0.308 162 F C -3.056 172.781 175.800 0.062 0.000 1.097 162 F CA -2.673 55.370 58.000 0.072 0.000 0.953 162 F CB 1.674 40.709 39.000 0.059 0.000 1.287 162 F HN 0.290 nan 8.300 nan 0.000 0.446 163 P HA 0.197 nan 4.420 nan 0.000 0.282 163 P C -1.079 176.365 177.300 0.239 0.000 1.287 163 P CA -0.158 63.016 63.100 0.123 0.000 0.792 163 P CB 1.023 32.797 31.700 0.124 0.000 1.163 164 D N -1.030 119.485 120.400 0.191 0.000 2.382 164 D HA -0.029 4.611 4.640 0.000 0.000 0.240 164 D C 1.357 177.796 176.300 0.231 0.000 1.146 164 D CA -0.344 53.791 54.000 0.226 0.000 0.897 164 D CB 0.278 41.249 40.800 0.285 0.000 1.197 164 D HN 0.064 nan 8.370 nan 0.000 0.432 165 L N 3.420 124.751 121.223 0.180 0.000 2.051 165 L HA -0.055 4.285 4.340 0.000 0.000 0.214 165 L C 2.043 179.054 176.870 0.234 0.000 1.076 165 L CA 2.596 57.528 54.840 0.154 0.000 0.758 165 L CB -1.211 40.886 42.059 0.064 0.000 0.890 165 L HN 0.690 nan 8.230 nan 0.000 0.433 166 G N -1.334 107.674 108.800 0.346 0.000 2.446 166 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 166 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 166 G C 1.563 176.594 174.900 0.218 0.000 1.168 166 G CA 1.174 46.500 45.100 0.377 0.000 0.771 166 G HN 0.365 nan 8.290 nan 0.000 0.551 167 V N 0.906 120.942 119.914 0.203 0.000 2.295 167 V HA -0.206 3.914 4.120 0.000 0.000 0.246 167 V C 2.919 179.104 176.094 0.153 0.000 1.049 167 V CA 2.065 64.455 62.300 0.151 0.000 1.024 167 V CB -0.525 31.374 31.823 0.128 0.000 0.648 167 V HN 0.335 nan 8.190 nan 0.000 0.447 168 R N -0.330 120.266 120.500 0.160 0.000 2.105 168 R HA -0.135 4.205 4.340 0.000 0.000 0.239 168 R C 2.204 178.569 176.300 0.109 0.000 1.135 168 R CA 1.492 57.675 56.100 0.138 0.000 0.967 168 R CB -0.609 29.760 30.300 0.116 0.000 0.861 168 R HN 0.443 nan 8.270 nan 0.000 0.442 169 V N 0.253 120.227 119.914 0.099 0.000 2.379 169 V HA -0.263 3.857 4.120 0.000 0.000 0.245 169 V C 2.515 178.642 176.094 0.055 0.000 1.044 169 V CA 1.485 63.813 62.300 0.046 0.000 1.036 169 V CB -0.417 31.422 31.823 0.026 0.000 0.664 169 V HN 0.434 nan 8.190 nan 0.000 0.453 170 C N -0.160 119.215 119.300 0.124 0.000 2.413 170 C HA -0.176 4.284 4.460 0.000 0.000 0.277 170 C C 2.683 177.851 174.990 0.297 0.000 1.265 170 C CA 1.055 60.227 59.018 0.257 0.000 1.752 170 C CB -1.006 26.949 27.740 0.358 0.000 1.998 170 C HN 0.613 nan 8.230 nan 0.000 0.489 171 E N 0.656 120.986 120.200 0.217 0.000 2.097 171 E HA -0.224 4.126 4.350 0.000 0.000 0.196 171 E C 2.228 178.948 176.600 0.200 0.000 1.000 171 E CA 1.274 57.808 56.400 0.222 0.000 0.804 171 E CB -0.076 29.756 29.700 0.220 0.000 0.740 171 E HN 0.656 nan 8.360 nan 0.000 0.454 172 K N 0.121 120.609 120.400 0.146 0.000 2.025 172 K HA -0.117 4.203 4.320 0.000 0.000 0.207 172 K C 2.232 178.887 176.600 0.091 0.000 1.049 172 K CA 1.230 57.593 56.287 0.127 0.000 0.933 172 K CB -0.221 32.291 32.500 0.021 0.000 0.714 172 K HN 0.123 nan 8.250 nan 0.000 0.438 173 M N 0.905 120.505 119.600 -0.000 0.000 2.088 173 M HA -0.256 4.224 4.480 0.000 0.000 0.256 173 M C 2.478 178.811 176.300 0.055 0.000 1.071 173 M CA 2.149 57.379 55.300 -0.117 0.000 1.097 173 M CB -0.468 31.836 32.600 -0.494 0.000 1.315 173 M HN 0.275 nan 8.290 nan 0.000 0.406 174 A N -0.885 122.085 122.820 0.251 0.000 1.897 174 A HA 0.012 4.332 4.320 0.000 0.000 0.215 174 A C 1.884 179.566 177.584 0.163 0.000 1.181 174 A CA 1.313 53.538 52.037 0.312 0.000 0.620 174 A CB -0.266 18.956 19.000 0.370 0.000 0.821 174 A HN 0.505 nan 8.150 nan 0.000 0.443 175 L N -3.194 118.111 121.223 0.136 0.000 3.039 175 L HA 0.200 4.540 4.340 0.000 0.000 0.269 175 L C 1.797 178.689 176.870 0.037 0.000 1.169 175 L CA 0.001 54.859 54.840 0.031 0.000 0.986 175 L CB 0.143 42.189 42.059 -0.021 0.000 1.377 175 L HN 0.463 nan 8.230 nan 0.000 0.575 176 Y N 1.343 121.658 120.300 0.024 0.000 2.128 176 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 176 Y C 2.211 178.143 175.900 0.054 0.000 1.154 176 Y CA 2.284 60.417 58.100 0.054 0.000 1.149 176 Y CB 0.125 38.608 38.460 0.040 0.000 0.976 176 Y HN 0.213 nan 8.280 nan 0.000 0.505 177 D N -0.743 119.701 120.400 0.073 0.000 2.117 177 D HA -0.163 4.478 4.640 0.000 0.000 0.198 177 D C 2.250 178.490 176.300 -0.100 0.000 0.982 177 D CA 1.431 55.424 54.000 -0.012 0.000 0.828 177 D CB -0.223 40.612 40.800 0.057 0.000 0.967 177 D HN 0.264 nan 8.370 nan 0.000 0.464 178 V N 0.638 120.491 119.914 -0.103 0.000 2.233 178 V HA -0.242 3.878 4.120 0.000 0.000 0.247 178 V C 2.670 178.640 176.094 -0.207 0.000 1.050 178 V CA 1.945 64.155 62.300 -0.150 0.000 1.010 178 V CB -0.872 30.818 31.823 -0.221 0.000 0.637 178 V HN 0.319 nan 8.190 nan 0.000 0.444 179 V N -2.177 117.588 119.914 -0.248 0.000 3.305 179 V HA -0.036 4.085 4.120 0.000 0.000 0.269 179 V C 1.858 177.779 176.094 -0.289 0.000 1.157 179 V CA 1.905 64.048 62.300 -0.262 0.000 1.157 179 V CB -0.285 31.401 31.823 -0.228 0.000 0.772 179 V HN 0.470 nan 8.190 nan 0.000 0.498 180 S N -0.270 115.265 115.700 -0.275 0.000 2.503 180 S HA 0.092 4.562 4.470 0.000 0.000 0.217 180 S C 1.702 176.216 174.600 -0.143 0.000 0.999 180 S CA 1.021 59.097 58.200 -0.207 0.000 0.914 180 S CB 0.351 63.405 63.200 -0.243 0.000 0.782 180 S HN 0.736 nan 8.310 nan 0.000 0.520 181 T N 1.325 115.784 114.554 -0.159 0.000 3.125 181 T HA 0.290 4.640 4.350 0.000 0.000 0.252 181 T C 1.592 176.196 174.700 -0.159 0.000 0.981 181 T CA -0.193 61.833 62.100 -0.123 0.000 1.069 181 T CB -0.226 68.594 68.868 -0.079 0.000 1.091 181 T HN 0.159 nan 8.240 nan 0.000 0.460 182 L N 2.239 123.363 121.223 -0.166 0.000 1.989 182 L HA -0.039 4.301 4.340 0.000 0.000 0.211 182 L C -1.055 175.651 176.870 -0.274 0.000 1.071 182 L CA 1.842 56.584 54.840 -0.163 0.000 0.749 182 L CB -0.840 41.165 42.059 -0.090 0.000 0.890 182 L HN 0.146 nan 8.230 nan 0.000 0.431 183 P HA -0.210 nan 4.420 nan 0.000 0.216 183 P C 1.349 178.209 177.300 -0.733 0.000 1.150 183 P CA 1.215 63.876 63.100 -0.730 0.000 0.837 183 P CB -0.143 30.747 31.700 -1.350 0.000 0.786 184 Q N -0.088 119.360 119.800 -0.588 0.000 2.084 184 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 184 Q C 2.049 177.922 176.000 -0.212 0.000 0.978 184 Q CA 1.516 57.142 55.803 -0.296 0.000 0.844 184 Q CB -0.977 27.673 28.738 -0.147 0.000 0.898 184 Q HN 0.084 nan 8.270 nan 0.000 0.426 185 V N -0.103 119.697 119.914 -0.190 0.000 2.453 185 V HA -0.181 3.939 4.120 0.000 0.000 0.247 185 V C 2.491 178.501 176.094 -0.140 0.000 1.048 185 V CA 1.234 63.456 62.300 -0.129 0.000 1.049 185 V CB -0.365 31.400 31.823 -0.096 0.000 0.672 185 V HN 0.101 nan 8.190 nan 0.000 0.457 186 V N -0.405 119.394 119.914 -0.192 0.000 2.323 186 V HA -0.190 3.930 4.120 0.000 0.000 0.244 186 V C 1.997 177.934 176.094 -0.262 0.000 1.041 186 V CA 2.189 64.373 62.300 -0.192 0.000 1.025 186 V CB -0.413 31.285 31.823 -0.208 0.000 0.656 186 V HN 0.486 nan 8.190 nan 0.000 0.451 187 M N -0.967 118.398 119.600 -0.392 0.000 2.371 187 M HA 0.385 4.865 4.480 0.000 0.000 0.246 187 M C 1.379 177.528 176.300 -0.252 0.000 1.103 187 M CA 0.659 55.618 55.300 -0.569 0.000 1.010 187 M CB 0.380 32.451 32.600 -0.882 0.000 1.457 187 M HN 0.423 nan 8.290 nan 0.000 0.486 188 G N 1.811 110.514 108.800 -0.160 0.000 2.614 188 G HA2 -0.388 3.572 3.960 0.000 0.000 0.303 188 G HA3 -0.388 3.572 3.960 0.000 0.000 0.303 188 G C 0.819 175.665 174.900 -0.090 0.000 1.270 188 G CA 0.834 45.886 45.100 -0.080 0.000 0.988 188 G HN 0.567 nan 8.290 nan 0.000 0.551 189 S N -0.628 115.046 115.700 -0.042 0.000 2.603 189 S HA 0.161 4.631 4.470 0.000 0.000 0.229 189 S C 2.087 176.537 174.600 -0.250 0.000 0.972 189 S CA 1.674 59.792 58.200 -0.137 0.000 0.935 189 S CB 0.079 63.300 63.200 0.035 0.000 0.769 189 S HN 0.912 nan 8.310 nan 0.000 0.536 190 S N 0.333 116.001 115.700 -0.053 0.000 2.522 190 S HA 0.124 4.595 4.470 0.000 0.000 0.227 190 S C 0.169 174.724 174.600 -0.075 0.000 0.986 190 S CA -0.152 58.060 58.200 0.021 0.000 0.929 190 S CB -0.395 62.929 63.200 0.207 0.000 0.769 190 S HN 0.704 nan 8.310 nan 0.000 0.529 191 Y N 3.147 123.257 120.300 -0.318 0.000 2.624 191 Y HA 0.422 4.972 4.550 0.000 0.000 0.354 191 Y C 1.319 176.930 175.900 -0.482 0.000 1.051 191 Y CA -1.482 56.397 58.100 -0.368 0.000 1.377 191 Y CB -0.191 38.069 38.460 -0.332 0.000 1.168 191 Y HN 0.086 nan 8.280 nan 0.000 0.525 192 G N 4.337 112.655 108.800 -0.804 0.000 2.462 192 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 192 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 192 G C 1.057 175.413 174.900 -0.907 0.000 1.121 192 G CA 0.437 45.090 45.100 -0.746 0.000 0.758 192 G HN 0.628 nan 8.290 nan 0.000 0.559 193 F N 1.204 120.445 119.950 -1.182 0.000 2.748 193 F HA 0.071 4.599 4.527 0.000 0.000 0.299 193 F C 2.773 178.329 175.800 -0.407 0.000 1.154 193 F CA 0.613 58.050 58.000 -0.939 0.000 1.446 193 F CB -0.142 38.273 39.000 -0.974 0.000 1.112 193 F HN 0.369 nan 8.300 nan 0.000 0.584 194 Q N -0.586 118.964 119.800 -0.416 0.000 2.488 194 Q HA -0.107 4.233 4.340 0.000 0.000 0.211 194 Q C -0.589 175.317 176.000 -0.157 0.000 0.967 194 Q CA 0.836 56.502 55.803 -0.230 0.000 0.926 194 Q CB -0.361 28.153 28.738 -0.373 0.000 0.992 194 Q HN 0.274 nan 8.270 nan 0.000 0.506 195 Y N 1.851 122.164 120.300 0.022 0.000 2.342 195 Y HA 0.299 4.849 4.550 0.000 0.000 0.334 195 Y C 0.650 176.412 175.900 -0.229 0.000 1.067 195 Y CA -1.504 56.550 58.100 -0.077 0.000 1.128 195 Y CB 1.461 39.830 38.460 -0.151 0.000 1.200 195 Y HN 0.092 nan 8.280 nan 0.000 0.464 196 S N 2.748 118.226 115.700 -0.369 0.000 2.617 196 S HA 0.210 4.681 4.470 0.000 0.000 0.259 196 S C -1.946 172.351 174.600 -0.504 0.000 1.301 196 S CA -0.989 56.566 58.200 -1.077 0.000 0.984 196 S CB 0.857 63.567 63.200 -0.816 0.000 0.954 196 S HN 0.419 nan 8.310 nan 0.000 0.572 197 P HA -0.049 nan 4.420 nan 0.000 0.215 197 P C 1.710 178.925 177.300 -0.141 0.000 1.157 197 P CA 1.825 64.793 63.100 -0.221 0.000 0.874 197 P CB -0.527 31.092 31.700 -0.134 0.000 0.790 198 G N -0.641 108.061 108.800 -0.162 0.000 2.403 198 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 198 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 198 G C 1.518 176.354 174.900 -0.107 0.000 1.154 198 G CA 0.404 45.455 45.100 -0.082 0.000 0.784 198 G HN 0.301 nan 8.290 nan 0.000 0.538 199 Q N -0.498 119.218 119.800 -0.140 0.000 2.226 199 Q HA -0.037 4.304 4.340 0.000 0.000 0.204 199 Q C 2.529 178.330 176.000 -0.332 0.000 0.975 199 Q CA 0.930 56.648 55.803 -0.142 0.000 0.866 199 Q CB -0.070 28.665 28.738 -0.005 0.000 0.915 199 Q HN 0.477 nan 8.270 nan 0.000 0.440 200 R N 0.087 120.423 120.500 -0.274 0.000 2.075 200 R HA -0.074 4.266 4.340 0.000 0.000 0.226 200 R C 2.022 178.202 176.300 -0.200 0.000 1.114 200 R CA 0.825 56.733 56.100 -0.321 0.000 0.972 200 R CB 0.102 30.325 30.300 -0.129 0.000 0.869 200 R HN 0.078 nan 8.270 nan 0.000 0.437 201 V N 1.427 121.255 119.914 -0.142 0.000 2.343 201 V HA -0.226 3.894 4.120 0.000 0.000 0.247 201 V C 2.279 178.277 176.094 -0.159 0.000 1.051 201 V CA 2.103 64.323 62.300 -0.132 0.000 1.036 201 V CB -0.615 31.170 31.823 -0.063 0.000 0.654 201 V HN 0.442 nan 8.190 nan 0.000 0.451 202 E N -0.452 119.671 120.200 -0.128 0.000 2.058 202 E HA -0.271 4.079 4.350 0.000 0.000 0.194 202 E C 2.078 178.610 176.600 -0.114 0.000 0.997 202 E CA 1.818 58.155 56.400 -0.106 0.000 0.801 202 E CB -0.174 29.485 29.700 -0.069 0.000 0.746 202 E HN 0.590 nan 8.360 nan 0.000 0.450 203 F N 0.946 120.700 119.950 -0.326 0.000 2.146 203 F HA -0.118 4.409 4.527 0.000 0.000 0.298 203 F C 1.962 177.636 175.800 -0.211 0.000 1.096 203 F CA 1.060 58.872 58.000 -0.314 0.000 1.275 203 F CB -0.093 38.556 39.000 -0.585 0.000 1.008 203 F HN -0.028 nan 8.300 nan 0.000 0.480 204 L N -0.908 120.204 121.223 -0.185 0.000 2.056 204 L HA -0.205 4.135 4.340 0.000 0.000 0.207 204 L C 2.329 179.062 176.870 -0.229 0.000 1.078 204 L CA 0.902 55.613 54.840 -0.215 0.000 0.749 204 L CB -0.770 41.192 42.059 -0.162 0.000 0.901 204 L HN -0.006 nan 8.230 nan 0.000 0.433 205 V N -0.047 119.706 119.914 -0.268 0.000 2.307 205 V HA -0.232 3.889 4.120 0.000 0.000 0.245 205 V C 2.181 178.182 176.094 -0.156 0.000 1.045 205 V CA 1.714 63.844 62.300 -0.283 0.000 1.024 205 V CB -0.639 30.901 31.823 -0.471 0.000 0.651 205 V HN 0.476 nan 8.190 nan 0.000 0.449 206 N N 0.061 118.650 118.700 -0.185 0.000 2.166 206 N HA -0.135 4.605 4.740 0.000 0.000 0.186 206 N C 1.884 177.278 175.510 -0.195 0.000 1.019 206 N CA 1.890 54.846 53.050 -0.158 0.000 0.856 206 N CB -0.548 37.853 38.487 -0.142 0.000 0.993 206 N HN 0.447 nan 8.380 nan 0.000 0.426 207 T N 0.627 114.989 114.554 -0.319 0.000 2.737 207 T HA -0.118 4.233 4.350 0.000 0.000 0.265 207 T C 1.488 176.108 174.700 -0.133 0.000 1.038 207 T CA 0.552 62.459 62.100 -0.320 0.000 1.144 207 T CB -0.189 68.370 68.868 -0.514 0.000 0.866 207 T HN 0.405 nan 8.240 nan 0.000 0.434 208 W N 3.205 124.352 121.300 -0.255 0.000 2.315 208 W HA -0.186 4.475 4.660 0.000 0.000 0.323 208 W C 2.108 178.544 176.519 -0.138 0.000 1.233 208 W CA 1.945 59.182 57.345 -0.181 0.000 1.267 208 W CB -0.192 29.157 29.460 -0.185 0.000 1.160 208 W HN 0.272 nan 8.180 nan 0.000 0.474 209 K N 0.651 121.077 120.400 0.044 0.000 2.525 209 K HA -0.050 4.270 4.320 0.000 0.000 0.192 209 K C 1.571 178.117 176.600 -0.090 0.000 1.029 209 K CA 1.449 57.721 56.287 -0.025 0.000 1.029 209 K CB -0.440 32.092 32.500 0.054 0.000 0.814 209 K HN 0.029 nan 8.250 nan 0.000 0.503 210 S N 0.061 115.692 115.700 -0.115 0.000 2.593 210 S HA 0.109 4.579 4.470 0.000 0.000 0.217 210 S C 0.164 174.685 174.600 -0.132 0.000 0.966 210 S CA -0.521 57.614 58.200 -0.109 0.000 0.914 210 S CB 0.012 63.149 63.200 -0.104 0.000 0.776 210 S HN 0.094 nan 8.310 nan 0.000 0.523 211 K N 1.867 122.150 120.400 -0.195 0.000 2.118 211 K HA 0.409 4.730 4.320 0.000 0.000 0.267 211 K C 0.515 177.000 176.600 -0.192 0.000 0.991 211 K CA -0.472 55.691 56.287 -0.207 0.000 0.916 211 K CB 1.169 33.493 32.500 -0.293 0.000 1.041 211 K HN 0.100 nan 8.250 nan 0.000 0.455 212 K N 1.045 121.359 120.400 -0.143 0.000 1.973 212 K HA -0.066 4.255 4.320 0.000 0.000 0.212 212 K C 0.306 176.821 176.600 -0.142 0.000 1.047 212 K CA 1.249 57.467 56.287 -0.116 0.000 0.937 212 K CB 0.086 32.536 32.500 -0.082 0.000 0.721 212 K HN 0.435 nan 8.250 nan 0.000 0.440 213 N N 1.500 120.109 118.700 -0.152 0.000 2.626 213 N HA 0.216 4.956 4.740 0.000 0.000 0.249 213 N C -2.819 172.547 175.510 -0.240 0.000 1.021 213 N CA -1.276 51.675 53.050 -0.166 0.000 0.886 213 N CB 1.686 40.115 38.487 -0.098 0.000 1.149 213 N HN 0.033 nan 8.380 nan 0.000 0.517 214 P HA 0.091 nan 4.420 nan 0.000 0.271 214 P C -0.321 176.666 177.300 -0.521 0.000 1.216 214 P CA -0.149 62.473 63.100 -0.796 0.000 0.771 214 P CB 1.070 31.626 31.700 -1.906 0.000 0.864 215 M N 2.703 122.115 119.600 -0.314 0.000 2.393 215 M HA 0.639 5.119 4.480 0.000 0.000 0.299 215 M C -1.013 175.280 176.300 -0.013 0.000 1.103 215 M CA -0.330 54.911 55.300 -0.099 0.000 0.910 215 M CB 2.474 35.079 32.600 0.008 0.000 1.659 215 M HN 0.533 nan 8.290 nan 0.000 0.445 216 G N 3.588 112.471 108.800 0.138 0.000 2.605 216 G HA2 0.872 4.832 3.960 0.000 0.000 0.296 216 G HA3 0.872 4.832 3.960 0.000 0.000 0.296 216 G C -1.935 173.054 174.900 0.148 0.000 1.304 216 G CA -0.655 44.533 45.100 0.146 0.000 0.941 216 G HN 0.836 nan 8.290 nan 0.000 0.475 217 F N -0.611 119.312 119.950 -0.045 0.000 2.688 217 F HA 0.712 5.239 4.527 0.000 0.000 0.308 217 F C -0.259 175.536 175.800 -0.009 0.000 1.117 217 F CA -1.338 56.633 58.000 -0.049 0.000 0.976 217 F CB 1.006 39.961 39.000 -0.075 0.000 1.291 217 F HN 0.644 nan 8.300 nan 0.000 0.439 218 S N 1.399 117.198 115.700 0.164 0.000 2.646 218 S HA 0.596 5.066 4.470 0.000 0.000 0.276 218 S C -1.449 173.383 174.600 0.387 0.000 1.222 218 S CA -0.579 57.704 58.200 0.138 0.000 1.014 218 S CB 1.673 64.924 63.200 0.085 0.000 0.991 218 S HN 0.846 nan 8.310 nan 0.000 0.533 219 Y N 1.121 121.552 120.300 0.219 0.000 2.326 219 Y HA 0.425 4.975 4.550 0.000 0.000 0.331 219 Y C -1.059 174.969 175.900 0.213 0.000 0.962 219 Y CA -0.998 57.288 58.100 0.311 0.000 1.167 219 Y CB 1.346 40.083 38.460 0.463 0.000 1.148 219 Y HN 0.852 nan 8.280 nan 0.000 0.463 220 D N 4.497 124.759 120.400 -0.230 0.000 2.412 220 D HA 0.227 4.868 4.640 0.000 0.000 0.224 220 D C -0.705 175.453 176.300 -0.237 0.000 1.093 220 D CA -0.075 53.846 54.000 -0.133 0.000 0.850 220 D CB 0.930 41.681 40.800 -0.081 0.000 1.046 220 D HN 0.463 nan 8.370 nan 0.000 0.507 221 T N 3.448 118.014 114.554 0.019 0.000 2.907 221 T HA 0.151 4.501 4.350 0.000 0.000 0.298 221 T C 0.472 175.238 174.700 0.110 0.000 1.017 221 T CA -0.438 61.741 62.100 0.132 0.000 1.118 221 T CB 0.716 69.867 68.868 0.473 0.000 0.948 221 T HN 0.312 nan 8.240 nan 0.000 0.531 222 R N 2.034 122.570 120.500 0.060 0.000 2.288 222 R HA 0.218 4.558 4.340 0.000 0.000 0.330 222 R C -0.132 176.263 176.300 0.158 0.000 1.069 222 R CA -0.339 55.797 56.100 0.061 0.000 0.941 222 R CB -0.726 29.557 30.300 -0.029 0.000 0.998 222 R HN 0.977 nan 8.270 nan 0.000 0.452 223 C N 5.056 124.481 119.300 0.207 0.000 3.268 223 C HA -0.163 4.298 4.460 0.000 0.000 0.277 223 C C 1.327 176.508 174.990 0.318 0.000 1.259 223 C CA -0.114 59.072 59.018 0.280 0.000 2.353 223 C CB -3.144 24.808 27.740 0.353 0.000 1.482 223 C HN 1.027 nan 8.230 nan 0.000 0.513 224 F N 1.875 121.934 119.950 0.181 0.000 2.063 224 F HA -0.241 4.286 4.527 0.000 0.000 0.298 224 F C 2.055 177.959 175.800 0.173 0.000 1.105 224 F CA 2.588 60.694 58.000 0.178 0.000 1.215 224 F CB -0.038 39.056 39.000 0.158 0.000 0.972 224 F HN 0.493 nan 8.300 nan 0.000 0.483 225 D N -0.419 120.215 120.400 0.390 0.000 2.133 225 D HA -0.204 4.436 4.640 0.000 0.000 0.192 225 D C 2.455 178.829 176.300 0.123 0.000 1.001 225 D CA 1.872 56.030 54.000 0.262 0.000 0.844 225 D CB -0.672 40.281 40.800 0.255 0.000 0.944 225 D HN 0.242 nan 8.370 nan 0.000 0.447 226 S N -0.825 114.964 115.700 0.148 0.000 2.453 226 S HA -0.095 4.375 4.470 0.000 0.000 0.231 226 S C 1.977 176.569 174.600 -0.014 0.000 1.005 226 S CA 1.384 59.595 58.200 0.019 0.000 0.949 226 S CB -0.156 63.062 63.200 0.029 0.000 0.774 226 S HN 0.545 nan 8.310 nan 0.000 0.510 227 T N -0.724 113.876 114.554 0.077 0.000 3.067 227 T HA 0.156 4.506 4.350 0.000 0.000 0.257 227 T C 0.607 175.247 174.700 -0.099 0.000 1.105 227 T CA -0.012 62.118 62.100 0.051 0.000 1.104 227 T CB -0.340 68.513 68.868 -0.024 0.000 0.925 227 T HN 0.014 nan 8.240 nan 0.000 0.498 228 V N 3.943 123.767 119.914 -0.150 0.000 2.529 228 V HA 0.348 4.468 4.120 0.000 0.000 0.292 228 V C 1.137 177.191 176.094 -0.067 0.000 1.028 228 V CA -0.048 62.187 62.300 -0.109 0.000 1.074 228 V CB 0.256 32.059 31.823 -0.033 0.000 0.958 228 V HN 0.747 nan 8.190 nan 0.000 0.481 229 T N 0.707 115.234 114.554 -0.045 0.000 2.922 229 T HA 0.359 4.709 4.350 0.000 0.000 0.281 229 T C 1.010 175.697 174.700 -0.022 0.000 1.005 229 T CA -0.133 61.943 62.100 -0.039 0.000 0.982 229 T CB 1.598 70.448 68.868 -0.029 0.000 1.158 229 T HN 0.694 nan 8.240 nan 0.000 0.566 230 E N 0.523 120.710 120.200 -0.021 0.000 2.077 230 E HA -0.256 4.094 4.350 0.000 0.000 0.193 230 E C 1.889 178.492 176.600 0.005 0.000 0.989 230 E CA 1.655 58.052 56.400 -0.004 0.000 0.800 230 E CB -0.301 29.397 29.700 -0.004 0.000 0.746 230 E HN 0.741 nan 8.360 nan 0.000 0.452 231 N N 0.769 119.469 118.700 -0.001 0.000 2.018 231 N HA -0.230 4.510 4.740 0.000 0.000 0.196 231 N C 1.509 177.033 175.510 0.024 0.000 1.043 231 N CA 2.349 55.405 53.050 0.009 0.000 0.856 231 N CB -0.211 38.275 38.487 -0.003 0.000 1.042 231 N HN 0.163 nan 8.380 nan 0.000 0.423 232 D N -0.128 120.287 120.400 0.025 0.000 2.158 232 D HA -0.156 4.484 4.640 0.000 0.000 0.197 232 D C 1.979 178.289 176.300 0.017 0.000 0.995 232 D CA 1.075 55.099 54.000 0.041 0.000 0.846 232 D CB -0.265 40.556 40.800 0.036 0.000 0.941 232 D HN 0.485 nan 8.370 nan 0.000 0.456 233 I N 0.431 121.011 120.570 0.016 0.000 2.353 233 I HA -0.146 4.024 4.170 0.000 0.000 0.248 233 I C 2.507 178.624 176.117 0.001 0.000 1.119 233 I CA 0.687 61.998 61.300 0.018 0.000 1.417 233 I CB 0.028 38.063 38.000 0.058 0.000 1.078 233 I HN -0.127 nan 8.210 nan 0.000 0.421 234 R N -0.001 120.503 120.500 0.006 0.000 2.073 234 R HA -0.080 4.261 4.340 0.000 0.000 0.229 234 R C 2.336 178.613 176.300 -0.038 0.000 1.120 234 R CA 1.085 57.184 56.100 -0.002 0.000 0.967 234 R CB -0.509 29.797 30.300 0.009 0.000 0.862 234 R HN 0.174 nan 8.270 nan 0.000 0.436 235 V N 2.445 122.342 119.914 -0.029 0.000 2.252 235 V HA -0.315 3.805 4.120 0.000 0.000 0.249 235 V C 2.502 178.512 176.094 -0.140 0.000 1.056 235 V CA 2.380 64.652 62.300 -0.046 0.000 1.022 235 V CB -0.711 31.121 31.823 0.014 0.000 0.641 235 V HN 0.520 nan 8.190 nan 0.000 0.445 236 E N 0.081 120.167 120.200 -0.191 0.000 2.153 236 E HA -0.297 4.054 4.350 0.000 0.000 0.194 236 E C 2.130 178.268 176.600 -0.770 0.000 0.988 236 E CA 1.658 57.814 56.400 -0.406 0.000 0.811 236 E CB -0.449 29.051 29.700 -0.333 0.000 0.746 236 E HN 0.705 nan 8.360 nan 0.000 0.466 237 E N 1.196 121.118 120.200 -0.463 0.000 2.077 237 E HA -0.202 4.149 4.350 0.000 0.000 0.193 237 E C 2.219 178.716 176.600 -0.173 0.000 0.989 237 E CA 1.697 57.920 56.400 -0.296 0.000 0.800 237 E CB -0.055 29.638 29.700 -0.011 0.000 0.746 237 E HN 0.409 nan 8.360 nan 0.000 0.452 238 S N 0.045 115.665 115.700 -0.133 0.000 2.442 238 S HA -0.107 4.364 4.470 0.000 0.000 0.236 238 S C 2.021 176.572 174.600 -0.083 0.000 1.007 238 S CA 0.707 58.864 58.200 -0.071 0.000 0.965 238 S CB -0.435 62.733 63.200 -0.053 0.000 0.773 238 S HN 0.270 nan 8.310 nan 0.000 0.504 239 I N 0.029 120.497 120.570 -0.170 0.000 2.233 239 I HA -0.094 4.077 4.170 0.000 0.000 0.243 239 I C 2.258 178.367 176.117 -0.013 0.000 1.093 239 I CA 1.132 62.355 61.300 -0.129 0.000 1.380 239 I CB -0.481 37.406 38.000 -0.189 0.000 1.067 239 I HN 0.206 nan 8.210 nan 0.000 0.413 240 Y N 1.084 121.376 120.300 -0.014 0.000 2.165 240 Y HA -0.249 4.302 4.550 0.000 0.000 0.286 240 Y C 2.689 178.590 175.900 0.003 0.000 1.155 240 Y CA 0.705 58.801 58.100 -0.007 0.000 1.164 240 Y CB -1.206 37.262 38.460 0.013 0.000 0.978 240 Y HN 0.232 nan 8.280 nan 0.000 0.513 241 Q N -0.966 118.926 119.800 0.154 0.000 2.291 241 Q HA -0.159 4.182 4.340 0.000 0.000 0.206 241 Q C 2.412 178.445 176.000 0.055 0.000 0.976 241 Q CA 1.184 57.041 55.803 0.090 0.000 0.875 241 Q CB -0.978 27.795 28.738 0.057 0.000 0.927 241 Q HN 0.529 nan 8.270 nan 0.000 0.450 242 C N 0.245 119.570 119.300 0.042 0.000 2.419 242 C HA -0.077 4.383 4.460 0.000 0.000 0.283 242 C C 1.637 176.644 174.990 0.027 0.000 1.373 242 C CA -0.687 58.345 59.018 0.023 0.000 1.781 242 C CB -0.852 26.892 27.740 0.007 0.000 1.886 242 C HN 0.415 nan 8.230 nan 0.000 0.520 243 C N 1.725 121.050 119.300 0.042 0.000 2.727 243 C HA 0.109 4.570 4.460 0.000 0.000 0.401 243 C C 0.597 175.605 174.990 0.029 0.000 1.294 243 C CA -0.299 58.739 59.018 0.032 0.000 2.134 243 C CB -0.272 27.491 27.740 0.038 0.000 2.724 243 C HN 0.498 nan 8.230 nan 0.000 0.677 244 D N 1.461 121.874 120.400 0.022 0.000 2.339 244 D HA 0.453 5.093 4.640 0.000 0.000 0.256 244 D C -0.648 175.669 176.300 0.029 0.000 1.214 244 D CA 0.429 54.443 54.000 0.022 0.000 0.877 244 D CB 0.110 40.920 40.800 0.016 0.000 1.111 244 D HN 0.391 nan 8.370 nan 0.000 0.478 245 L N 1.967 123.211 121.223 0.036 0.000 2.393 245 L HA 0.598 4.938 4.340 0.000 0.000 0.260 245 L C 0.188 177.087 176.870 0.049 0.000 1.002 245 L CA -1.398 53.470 54.840 0.046 0.000 0.818 245 L CB 1.865 43.959 42.059 0.057 0.000 1.369 245 L HN 0.331 nan 8.230 nan 0.000 0.412 246 A N 1.791 124.647 122.820 0.060 0.000 2.498 246 A HA 0.334 4.654 4.320 0.000 0.000 0.239 246 A C -1.785 175.841 177.584 0.071 0.000 1.068 246 A CA -0.829 51.248 52.037 0.065 0.000 0.766 246 A CB -0.148 18.900 19.000 0.080 0.000 1.003 246 A HN 0.622 nan 8.150 nan 0.000 0.497 247 P HA -0.190 nan 4.420 nan 0.000 0.217 247 P C 1.030 178.363 177.300 0.056 0.000 1.151 247 P CA 1.629 64.758 63.100 0.048 0.000 0.849 247 P CB 0.190 31.914 31.700 0.039 0.000 0.787 248 E N -1.047 119.211 120.200 0.097 0.000 2.208 248 E HA -0.067 4.283 4.350 0.000 0.000 0.193 248 E C 1.991 178.677 176.600 0.144 0.000 0.988 248 E CA 0.870 57.348 56.400 0.130 0.000 0.828 248 E CB -0.297 29.565 29.700 0.270 0.000 0.763 248 E HN 0.186 nan 8.360 nan 0.000 0.478 249 A N 1.410 124.332 122.820 0.170 0.000 1.930 249 A HA -0.110 4.211 4.320 0.000 0.000 0.215 249 A C 2.011 179.646 177.584 0.085 0.000 1.176 249 A CA 0.666 52.804 52.037 0.169 0.000 0.632 249 A CB -0.193 18.902 19.000 0.159 0.000 0.819 249 A HN 0.058 nan 8.150 nan 0.000 0.445 250 R N -0.716 119.822 120.500 0.062 0.000 2.091 250 R HA -0.209 4.131 4.340 0.000 0.000 0.238 250 R C 2.431 178.737 176.300 0.011 0.000 1.136 250 R CA 1.773 57.899 56.100 0.044 0.000 0.959 250 R CB -0.309 30.012 30.300 0.035 0.000 0.856 250 R HN 0.658 nan 8.270 nan 0.000 0.437 251 Q N 0.865 120.651 119.800 -0.024 0.000 2.016 251 Q HA -0.056 4.285 4.340 0.000 0.000 0.200 251 Q C 2.026 177.945 176.000 -0.135 0.000 0.978 251 Q CA 1.975 57.731 55.803 -0.078 0.000 0.833 251 Q CB -0.315 28.360 28.738 -0.104 0.000 0.895 251 Q HN 0.302 nan 8.270 nan 0.000 0.427 252 A N 0.219 122.909 122.820 -0.215 0.000 1.978 252 A HA -0.153 4.167 4.320 0.000 0.000 0.220 252 A C 2.133 179.645 177.584 -0.121 0.000 1.170 252 A CA 1.575 53.422 52.037 -0.318 0.000 0.636 252 A CB -0.774 17.897 19.000 -0.548 0.000 0.810 252 A HN 0.513 nan 8.150 nan 0.000 0.448 253 I N -0.779 119.786 120.570 -0.008 0.000 2.286 253 I HA -0.219 3.951 4.170 0.000 0.000 0.245 253 I C 2.487 178.656 176.117 0.087 0.000 1.104 253 I CA 1.756 63.112 61.300 0.092 0.000 1.397 253 I CB -0.187 37.901 38.000 0.148 0.000 1.072 253 I HN 0.401 nan 8.210 nan 0.000 0.417 254 K N 0.663 121.085 120.400 0.036 0.000 2.097 254 K HA -0.200 4.120 4.320 0.000 0.000 0.206 254 K C 2.301 178.887 176.600 -0.023 0.000 1.049 254 K CA 1.840 58.139 56.287 0.021 0.000 0.933 254 K CB -0.125 32.377 32.500 0.003 0.000 0.717 254 K HN 0.170 nan 8.250 nan 0.000 0.442 255 S N 0.356 116.013 115.700 -0.072 0.000 2.371 255 S HA -0.051 4.419 4.470 0.000 0.000 0.224 255 S C 1.958 176.472 174.600 -0.144 0.000 1.029 255 S CA 0.828 58.964 58.200 -0.107 0.000 0.978 255 S CB -0.298 62.813 63.200 -0.147 0.000 0.833 255 S HN 0.394 nan 8.310 nan 0.000 0.466 256 L N 0.996 122.107 121.223 -0.187 0.000 2.131 256 L HA -0.086 4.254 4.340 0.000 0.000 0.210 256 L C 2.835 179.411 176.870 -0.490 0.000 1.092 256 L CA 1.553 56.165 54.840 -0.381 0.000 0.759 256 L CB -1.018 40.787 42.059 -0.424 0.000 0.903 256 L HN 0.365 nan 8.230 nan 0.000 0.435 257 T N -0.937 113.541 114.554 -0.127 0.000 2.674 257 T HA -0.151 4.199 4.350 0.000 0.000 0.265 257 T C 1.790 176.499 174.700 0.015 0.000 1.039 257 T CA 1.210 63.364 62.100 0.090 0.000 1.150 257 T CB -0.092 68.895 68.868 0.198 0.000 0.864 257 T HN 0.311 nan 8.240 nan 0.000 0.427 258 E N 1.202 121.391 120.200 -0.018 0.000 2.072 258 E HA -0.055 4.295 4.350 0.000 0.000 0.191 258 E C 2.358 178.936 176.600 -0.037 0.000 0.985 258 E CA 1.017 57.407 56.400 -0.017 0.000 0.801 258 E CB -0.171 29.517 29.700 -0.020 0.000 0.750 258 E HN 0.470 nan 8.360 nan 0.000 0.452 259 R N -0.446 120.004 120.500 -0.083 0.000 2.210 259 R HA 0.084 4.424 4.340 0.000 0.000 0.203 259 R C 1.835 178.074 176.300 -0.102 0.000 1.010 259 R CA 0.338 56.391 56.100 -0.079 0.000 1.008 259 R CB 0.228 30.475 30.300 -0.089 0.000 0.923 259 R HN 0.050 nan 8.270 nan 0.000 0.469 260 L N -2.357 118.765 121.223 -0.168 0.000 2.691 260 L HA 0.192 4.532 4.340 0.000 0.000 0.185 260 L C 1.225 178.067 176.870 -0.046 0.000 1.081 260 L CA 0.787 55.521 54.840 -0.176 0.000 0.865 260 L CB -0.291 41.572 42.059 -0.325 0.000 1.370 260 L HN -0.137 nan 8.230 nan 0.000 0.488 261 Y N 0.276 120.586 120.300 0.018 0.000 2.242 261 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 261 Y C 2.573 178.472 175.900 -0.001 0.000 1.137 261 Y CA 1.388 59.506 58.100 0.029 0.000 1.181 261 Y CB -0.756 37.745 38.460 0.068 0.000 0.989 261 Y HN 0.135 nan 8.280 nan 0.000 0.527 262 I N -1.099 119.551 120.570 0.134 0.000 2.439 262 I HA -0.001 4.169 4.170 0.000 0.000 0.251 262 I C 1.155 177.269 176.117 -0.004 0.000 1.139 262 I CA 1.208 62.544 61.300 0.060 0.000 1.438 262 I CB -0.163 37.867 38.000 0.049 0.000 1.085 262 I HN 0.275 nan 8.210 nan 0.000 0.427 263 G N -1.068 107.703 108.800 -0.048 0.000 2.313 263 G HA2 0.493 4.453 3.960 0.000 0.000 0.296 263 G HA3 0.493 4.453 3.960 0.000 0.000 0.296 263 G C -1.076 173.645 174.900 -0.298 0.000 1.356 263 G CA -0.099 44.891 45.100 -0.182 0.000 0.833 263 G HN 0.364 nan 8.290 nan 0.000 0.552 264 G N -0.740 107.608 108.800 -0.754 0.000 2.340 264 G HA2 0.675 4.635 3.960 0.000 0.000 0.300 264 G HA3 0.675 4.635 3.960 0.000 0.000 0.300 264 G C -3.455 170.920 174.900 -0.875 0.000 1.488 264 G CA -0.002 44.688 45.100 -0.683 0.000 0.878 264 G HN 0.723 nan 8.290 nan 0.000 0.618 265 P HA 0.464 nan 4.420 nan 0.000 0.272 265 P C -0.527 176.704 177.300 -0.115 0.000 1.223 265 P CA -0.148 62.877 63.100 -0.125 0.000 0.784 265 P CB 0.992 32.728 31.700 0.059 0.000 0.923 266 L N 1.525 122.728 121.223 -0.034 0.000 2.356 266 L HA 0.458 4.798 4.340 0.000 0.000 0.277 266 L C 0.303 177.189 176.870 0.026 0.000 0.996 266 L CA -0.301 54.539 54.840 -0.001 0.000 0.822 266 L CB 1.829 43.938 42.059 0.083 0.000 1.256 266 L HN 0.230 nan 8.230 nan 0.000 0.413 267 T N 1.472 116.015 114.554 -0.019 0.000 2.807 267 T HA 0.323 4.673 4.350 0.000 0.000 0.279 267 T C -0.099 174.583 174.700 -0.029 0.000 0.993 267 T CA -0.803 61.286 62.100 -0.019 0.000 0.970 267 T CB 1.376 70.216 68.868 -0.047 0.000 0.950 267 T HN 0.648 nan 8.240 nan 0.000 0.441 268 N N 0.997 119.695 118.700 -0.004 0.000 2.347 268 N HA 0.064 4.804 4.740 0.000 0.000 0.253 268 N C 1.467 176.965 175.510 -0.019 0.000 1.274 268 N CA -0.196 52.850 53.050 -0.007 0.000 0.941 268 N CB 0.167 38.658 38.487 0.007 0.000 1.200 268 N HN 0.482 nan 8.380 nan 0.000 0.514 269 S N -0.944 114.754 115.700 -0.004 0.000 2.442 269 S HA -0.108 4.362 4.470 0.000 0.000 0.236 269 S C 1.105 175.700 174.600 -0.008 0.000 1.007 269 S CA 0.689 58.889 58.200 0.001 0.000 0.965 269 S CB -0.373 62.842 63.200 0.025 0.000 0.773 269 S HN 0.620 nan 8.310 nan 0.000 0.504 270 K N 0.431 120.827 120.400 -0.007 0.000 2.400 270 K HA 0.224 4.545 4.320 0.000 0.000 0.194 270 K C 1.435 178.025 176.600 -0.017 0.000 1.033 270 K CA 0.522 56.803 56.287 -0.009 0.000 1.021 270 K CB -0.015 32.483 32.500 -0.003 0.000 0.808 270 K HN 0.594 nan 8.250 nan 0.000 0.505 271 G N 1.547 110.335 108.800 -0.021 0.000 2.201 271 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 271 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 271 G C -0.162 174.732 174.900 -0.010 0.000 0.994 271 G CA -0.340 44.745 45.100 -0.025 0.000 0.644 271 G HN 0.341 nan 8.290 nan 0.000 0.508 272 Q N 0.576 120.376 119.800 -0.000 0.000 2.354 272 Q HA 0.361 4.701 4.340 0.000 0.000 0.244 272 Q C 0.210 176.225 176.000 0.025 0.000 0.969 272 Q CA -0.355 55.456 55.803 0.013 0.000 0.885 272 Q CB 0.893 29.641 28.738 0.017 0.000 1.241 272 Q HN 0.415 nan 8.270 nan 0.000 0.461 273 N N 0.912 119.634 118.700 0.038 0.000 2.472 273 N HA 0.067 4.807 4.740 0.000 0.000 0.277 273 N C -0.401 175.162 175.510 0.089 0.000 1.081 273 N CA -0.440 52.644 53.050 0.058 0.000 0.973 273 N CB 0.828 39.351 38.487 0.059 0.000 1.105 273 N HN 0.592 nan 8.380 nan 0.000 0.470 274 C N 2.437 121.813 119.300 0.126 0.000 2.700 274 C HA 0.466 4.927 4.460 0.000 0.000 0.297 274 C C 1.170 176.351 174.990 0.317 0.000 1.293 274 C CA 0.479 59.625 59.018 0.213 0.000 1.756 274 C CB -0.636 27.252 27.740 0.246 0.000 2.210 274 C HN 0.947 nan 8.230 nan 0.000 0.553 275 G N -1.330 107.598 108.800 0.214 0.000 2.398 275 G HA2 0.309 4.269 3.960 0.000 0.000 0.251 275 G HA3 0.309 4.269 3.960 0.000 0.000 0.251 275 G C -2.192 172.772 174.900 0.107 0.000 1.277 275 G CA -0.380 44.808 45.100 0.146 0.000 0.927 275 G HN 0.016 nan 8.290 nan 0.000 0.477 276 Y N 0.748 120.960 120.300 -0.147 0.000 2.477 276 Y HA 0.777 5.328 4.550 0.000 0.000 0.347 276 Y C 0.104 175.867 175.900 -0.228 0.000 0.981 276 Y CA -0.913 57.101 58.100 -0.142 0.000 1.033 276 Y CB 2.022 40.409 38.460 -0.122 0.000 1.245 276 Y HN 0.662 nan 8.280 nan 0.000 0.455 277 R N 4.876 125.058 120.500 -0.531 0.000 2.338 277 R HA 0.496 4.836 4.340 0.000 0.000 0.317 277 R C -0.717 175.314 176.300 -0.448 0.000 0.968 277 R CA -0.544 55.239 56.100 -0.528 0.000 0.849 277 R CB 0.832 30.899 30.300 -0.388 0.000 1.128 277 R HN 0.917 nan 8.270 nan 0.000 0.448 278 R N 3.147 123.404 120.500 -0.405 0.000 2.613 278 R HA 0.205 4.545 4.340 0.000 0.000 0.361 278 R C -0.364 175.786 176.300 -0.250 0.000 1.072 278 R CA -0.279 55.689 56.100 -0.220 0.000 1.089 278 R CB 0.360 30.589 30.300 -0.117 0.000 1.343 278 R HN 0.745 nan 8.270 nan 0.000 0.571 279 C N -1.815 117.282 119.300 -0.338 0.000 3.256 279 C HA 0.629 5.089 4.460 0.000 0.000 0.361 279 C C -0.072 174.842 174.990 -0.127 0.000 1.665 279 C CA -1.606 57.270 59.018 -0.236 0.000 1.445 279 C CB 1.194 28.743 27.740 -0.318 0.000 2.144 279 C HN 0.312 nan 8.230 nan 0.000 0.448 280 R N 1.111 121.592 120.500 -0.031 0.000 2.570 280 R HA 0.468 4.809 4.340 0.000 0.000 0.277 280 R C 0.034 176.380 176.300 0.076 0.000 1.039 280 R CA 0.950 57.082 56.100 0.053 0.000 1.065 280 R CB -0.030 30.341 30.300 0.118 0.000 0.964 280 R HN 1.156 nan 8.270 nan 0.000 0.428 281 A N 3.409 126.293 122.820 0.105 0.000 2.328 281 A HA 0.254 4.575 4.320 0.000 0.000 0.284 281 A C 0.893 178.574 177.584 0.162 0.000 1.160 281 A CA -0.052 52.069 52.037 0.140 0.000 0.818 281 A CB 0.616 19.706 19.000 0.151 0.000 1.087 281 A HN 1.005 nan 8.150 nan 0.000 0.504 282 S N 2.188 117.997 115.700 0.182 0.000 2.453 282 S HA -0.002 4.468 4.470 0.000 0.000 0.231 282 S C 1.263 175.964 174.600 0.169 0.000 1.005 282 S CA 0.908 59.214 58.200 0.175 0.000 0.949 282 S CB -0.010 63.301 63.200 0.184 0.000 0.774 282 S HN 1.150 nan 8.310 nan 0.000 0.510 283 G N 1.979 110.903 108.800 0.207 0.000 3.702 283 G HA2 0.481 4.441 3.960 0.000 0.000 0.288 283 G HA3 0.481 4.441 3.960 0.000 0.000 0.288 283 G C 0.140 175.170 174.900 0.216 0.000 1.193 283 G CA 0.005 45.237 45.100 0.219 0.000 0.952 283 G HN 0.522 nan 8.290 nan 0.000 0.544 284 V N -2.709 117.319 119.914 0.190 0.000 3.096 284 V HA 0.601 4.722 4.120 0.000 0.000 0.319 284 V C 1.471 177.653 176.094 0.146 0.000 1.103 284 V CA -0.908 61.520 62.300 0.213 0.000 1.016 284 V CB 1.679 33.693 31.823 0.319 0.000 1.090 284 V HN 0.029 nan 8.190 nan 0.000 0.449 285 L N 2.265 123.587 121.223 0.164 0.000 2.046 285 L HA -0.025 4.315 4.340 0.000 0.000 0.208 285 L C 2.304 179.195 176.870 0.034 0.000 1.077 285 L CA 3.035 57.949 54.840 0.122 0.000 0.747 285 L CB -0.838 41.316 42.059 0.160 0.000 0.896 285 L HN 1.084 nan 8.230 nan 0.000 0.432 286 T N -5.118 109.394 114.554 -0.071 0.000 3.252 286 T HA 0.014 4.364 4.350 0.000 0.000 0.250 286 T C 1.456 176.102 174.700 -0.091 0.000 1.123 286 T CA 0.668 62.672 62.100 -0.160 0.000 1.006 286 T CB -0.829 67.807 68.868 -0.386 0.000 0.992 286 T HN 0.298 nan 8.240 nan 0.000 0.547 287 T N 1.759 116.297 114.554 -0.026 0.000 2.674 287 T HA -0.137 4.213 4.350 0.000 0.000 0.265 287 T C 2.222 176.946 174.700 0.040 0.000 1.039 287 T CA 1.662 63.779 62.100 0.028 0.000 1.150 287 T CB -0.614 68.296 68.868 0.070 0.000 0.864 287 T HN 0.550 nan 8.240 nan 0.000 0.427 288 S N -0.074 115.634 115.700 0.012 0.000 2.348 288 S HA -0.159 4.311 4.470 0.000 0.000 0.221 288 S C 2.448 177.084 174.600 0.060 0.000 1.033 288 S CA 1.471 59.682 58.200 0.018 0.000 1.010 288 S CB -0.970 62.164 63.200 -0.110 0.000 0.891 288 S HN 0.657 nan 8.310 nan 0.000 0.442 289 C N 1.215 120.517 119.300 0.003 0.000 2.429 289 C HA 0.113 4.573 4.460 0.000 0.000 0.277 289 C C 2.811 177.843 174.990 0.070 0.000 1.262 289 C CA 1.082 60.108 59.018 0.013 0.000 1.733 289 C CB -1.805 25.898 27.740 -0.062 0.000 2.010 289 C HN 0.725 nan 8.230 nan 0.000 0.483 290 G N 0.319 109.172 108.800 0.088 0.000 2.402 290 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 290 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 290 G C 1.506 176.486 174.900 0.133 0.000 1.162 290 G CA 0.955 46.119 45.100 0.106 0.000 0.777 290 G HN 0.569 nan 8.290 nan 0.000 0.539 291 N N 0.508 119.291 118.700 0.138 0.000 2.120 291 N HA -0.082 4.658 4.740 0.000 0.000 0.188 291 N C 2.404 177.932 175.510 0.030 0.000 1.024 291 N CA 1.644 54.776 53.050 0.137 0.000 0.852 291 N CB -0.760 37.718 38.487 -0.016 0.000 1.003 291 N HN 0.237 nan 8.380 nan 0.000 0.424 292 T N 1.672 116.257 114.554 0.052 0.000 2.643 292 T HA -0.045 4.305 4.350 0.000 0.000 0.264 292 T C 2.128 176.890 174.700 0.103 0.000 1.045 292 T CA 0.869 63.014 62.100 0.074 0.000 1.155 292 T CB -0.474 68.506 68.868 0.187 0.000 0.863 292 T HN 0.118 nan 8.240 nan 0.000 0.420 293 L N 0.676 121.944 121.223 0.075 0.000 2.042 293 L HA -0.159 4.182 4.340 0.000 0.000 0.210 293 L C 2.916 179.873 176.870 0.144 0.000 1.076 293 L CA 1.338 56.217 54.840 0.064 0.000 0.749 293 L CB -1.046 41.017 42.059 0.007 0.000 0.893 293 L HN 0.312 nan 8.230 nan 0.000 0.432 294 T N -1.592 113.068 114.554 0.176 0.000 2.812 294 T HA -0.211 4.139 4.350 0.000 0.000 0.264 294 T C 2.023 176.913 174.700 0.316 0.000 1.042 294 T CA 1.363 63.604 62.100 0.234 0.000 1.140 294 T CB -0.469 68.574 68.868 0.292 0.000 0.870 294 T HN 0.473 nan 8.240 nan 0.000 0.445 295 C N 0.784 120.315 119.300 0.385 0.000 2.432 295 C HA -0.108 4.353 4.460 0.000 0.000 0.277 295 C C 2.391 177.520 174.990 0.231 0.000 1.249 295 C CA 0.603 59.833 59.018 0.353 0.000 1.725 295 C CB -1.427 26.374 27.740 0.101 0.000 2.028 295 C HN 0.639 nan 8.230 nan 0.000 0.477 296 Y N 1.152 121.497 120.300 0.074 0.000 2.128 296 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 296 Y C 2.189 178.093 175.900 0.007 0.000 1.154 296 Y CA 2.192 60.314 58.100 0.038 0.000 1.149 296 Y CB -0.689 37.779 38.460 0.014 0.000 0.976 296 Y HN 0.334 nan 8.280 nan 0.000 0.505 297 L N 0.958 122.229 121.223 0.081 0.000 2.079 297 L HA -0.197 4.143 4.340 0.000 0.000 0.210 297 L C 2.007 178.755 176.870 -0.203 0.000 1.081 297 L CA 1.943 56.715 54.840 -0.114 0.000 0.752 297 L CB -0.711 41.279 42.059 -0.115 0.000 0.896 297 L HN 0.190 nan 8.230 nan 0.000 0.433 298 K N -0.761 119.590 120.400 -0.081 0.000 2.044 298 K HA 0.072 4.392 4.320 0.000 0.000 0.204 298 K C 2.107 178.641 176.600 -0.111 0.000 1.049 298 K CA 1.037 57.255 56.287 -0.115 0.000 0.945 298 K CB -0.337 32.197 32.500 0.057 0.000 0.724 298 K HN 0.422 nan 8.250 nan 0.000 0.440 299 A N 1.375 124.154 122.820 -0.068 0.000 1.898 299 A HA -0.143 4.177 4.320 0.000 0.000 0.216 299 A C 2.218 179.786 177.584 -0.026 0.000 1.181 299 A CA 1.792 53.812 52.037 -0.027 0.000 0.620 299 A CB -0.579 18.513 19.000 0.153 0.000 0.819 299 A HN 0.167 nan 8.150 nan 0.000 0.442 300 S N 0.227 115.799 115.700 -0.213 0.000 2.359 300 S HA -0.132 4.338 4.470 0.000 0.000 0.224 300 S C 2.325 176.849 174.600 -0.126 0.000 1.035 300 S CA 1.395 59.446 58.200 -0.249 0.000 1.018 300 S CB -0.606 62.290 63.200 -0.506 0.000 0.876 300 S HN 0.826 nan 8.310 nan 0.000 0.448 301 A N 1.741 124.482 122.820 -0.132 0.000 1.883 301 A HA 0.038 4.358 4.320 0.000 0.000 0.217 301 A C 2.404 180.014 177.584 0.044 0.000 1.186 301 A CA 1.889 53.911 52.037 -0.025 0.000 0.624 301 A CB -1.238 17.716 19.000 -0.077 0.000 0.822 301 A HN 0.547 nan 8.150 nan 0.000 0.444 302 A N -0.981 121.861 122.820 0.036 0.000 1.933 302 A HA -0.209 4.111 4.320 0.000 0.000 0.218 302 A C 2.423 180.026 177.584 0.033 0.000 1.175 302 A CA 1.808 53.774 52.037 -0.117 0.000 0.628 302 A CB -1.447 17.090 19.000 -0.772 0.000 0.814 302 A HN 1.074 nan 8.150 nan 0.000 0.444 303 C N -0.089 119.338 119.300 0.212 0.000 2.435 303 C HA -0.037 4.423 4.460 0.000 0.000 0.279 303 C C 2.767 177.789 174.990 0.054 0.000 1.321 303 C CA 1.179 60.374 59.018 0.295 0.000 1.752 303 C CB -1.286 26.591 27.740 0.227 0.000 1.959 303 C HN 0.620 nan 8.230 nan 0.000 0.500 304 R N 1.002 121.442 120.500 -0.100 0.000 2.062 304 R HA -0.004 4.336 4.340 0.000 0.000 0.231 304 R C 2.638 178.674 176.300 -0.440 0.000 1.136 304 R CA 1.565 57.469 56.100 -0.326 0.000 0.948 304 R CB -0.768 29.214 30.300 -0.530 0.000 0.845 304 R HN 0.581 nan 8.270 nan 0.000 0.430 305 A N 1.226 123.813 122.820 -0.389 0.000 2.024 305 A HA -0.099 4.221 4.320 0.000 0.000 0.220 305 A C 2.015 179.583 177.584 -0.027 0.000 1.164 305 A CA 1.807 53.763 52.037 -0.134 0.000 0.643 305 A CB -0.324 18.695 19.000 0.031 0.000 0.806 305 A HN 0.407 nan 8.150 nan 0.000 0.451 306 A N -1.648 121.179 122.820 0.012 0.000 2.423 306 A HA 0.404 4.724 4.320 0.000 0.000 0.246 306 A C 0.888 178.501 177.584 0.048 0.000 1.278 306 A CA 0.374 52.450 52.037 0.064 0.000 0.903 306 A CB -0.305 18.796 19.000 0.169 0.000 0.997 306 A HN 0.403 nan 8.150 nan 0.000 0.510 307 K N -1.047 119.358 120.400 0.008 0.000 3.048 307 K HA -0.189 4.131 4.320 0.000 0.000 0.274 307 K C -0.656 175.954 176.600 0.017 0.000 1.098 307 K CA 0.346 56.637 56.287 0.005 0.000 0.807 307 K CB -1.702 30.806 32.500 0.013 0.000 1.217 307 K HN 0.389 nan 8.250 nan 0.000 0.477 308 L N 1.599 122.843 121.223 0.035 0.000 2.559 308 L HA -0.060 4.280 4.340 0.000 0.000 0.282 308 L C 1.090 177.965 176.870 0.008 0.000 1.232 308 L CA 1.309 56.167 54.840 0.030 0.000 0.885 308 L CB 0.277 42.365 42.059 0.050 0.000 1.131 308 L HN 0.084 nan 8.230 nan 0.000 0.498 309 Q N 2.506 122.304 119.800 -0.002 0.000 2.257 309 Q HA 0.116 4.456 4.340 0.000 0.000 0.255 309 Q C -0.586 175.398 176.000 -0.026 0.000 0.920 309 Q CA -0.572 55.223 55.803 -0.013 0.000 0.927 309 Q CB 1.150 29.878 28.738 -0.016 0.000 1.229 309 Q HN 0.513 nan 8.270 nan 0.000 0.433 310 D N 0.826 121.211 120.400 -0.025 0.000 2.755 310 D HA -0.175 4.465 4.640 0.000 0.000 0.227 310 D C 0.076 176.352 176.300 -0.040 0.000 1.211 310 D CA 0.670 54.651 54.000 -0.032 0.000 0.663 310 D CB -1.402 39.371 40.800 -0.045 0.000 0.983 310 D HN 0.576 nan 8.370 nan 0.000 0.407 311 C N -0.345 118.938 119.300 -0.029 0.000 2.514 311 C HA 0.668 5.128 4.460 0.000 0.000 0.392 311 C C 0.670 175.642 174.990 -0.029 0.000 1.294 311 C CA -0.502 58.491 59.018 -0.041 0.000 1.957 311 C CB 0.934 28.655 27.740 -0.031 0.000 2.541 311 C HN 0.353 nan 8.230 nan 0.000 0.569 312 T N 6.171 120.699 114.554 -0.044 0.000 2.792 312 T HA 0.532 4.882 4.350 0.000 0.000 0.280 312 T C -0.368 174.341 174.700 0.015 0.000 0.990 312 T CA -0.101 62.002 62.100 0.004 0.000 0.960 312 T CB 1.247 70.097 68.868 -0.030 0.000 0.939 312 T HN 0.816 nan 8.240 nan 0.000 0.439 313 M N 3.109 122.768 119.600 0.098 0.000 2.404 313 M HA 0.600 5.081 4.480 0.000 0.000 0.338 313 M C -1.294 175.122 176.300 0.193 0.000 1.150 313 M CA -0.912 54.447 55.300 0.098 0.000 1.016 313 M CB 1.688 34.347 32.600 0.098 0.000 1.672 313 M HN 0.334 nan 8.290 nan 0.000 0.448 314 L N 4.057 125.356 121.223 0.126 0.000 2.343 314 L HA 0.678 5.018 4.340 0.000 0.000 0.278 314 L C -1.478 175.396 176.870 0.007 0.000 0.996 314 L CA -0.473 54.430 54.840 0.106 0.000 0.831 314 L CB 1.711 43.852 42.059 0.137 0.000 1.232 314 L HN 0.456 nan 8.230 nan 0.000 0.413 315 V N 4.405 124.295 119.914 -0.040 0.000 2.495 315 V HA 0.568 4.688 4.120 0.000 0.000 0.298 315 V C -0.701 175.192 176.094 -0.333 0.000 1.031 315 V CA -0.648 61.600 62.300 -0.086 0.000 0.871 315 V CB 1.872 33.734 31.823 0.065 0.000 0.988 315 V HN 0.790 nan 8.190 nan 0.000 0.432 316 N N 3.612 122.071 118.700 -0.402 0.000 2.617 316 N HA 0.609 5.349 4.740 0.000 0.000 0.263 316 N C 0.593 175.905 175.510 -0.330 0.000 1.074 316 N CA 0.496 53.082 53.050 -0.773 0.000 0.841 316 N CB 1.746 39.678 38.487 -0.924 0.000 1.221 316 N HN 1.032 nan 8.380 nan 0.000 0.529 317 G N 2.443 111.187 108.800 -0.093 0.000 2.602 317 G HA2 -0.402 3.558 3.960 0.000 0.000 0.310 317 G HA3 -0.402 3.558 3.960 0.000 0.000 0.310 317 G C 0.490 175.235 174.900 -0.258 0.000 1.183 317 G CA 0.805 45.898 45.100 -0.011 0.000 0.979 317 G HN 0.627 nan 8.290 nan 0.000 0.545 318 D N 1.214 121.421 120.400 -0.321 0.000 2.349 318 D HA 0.151 4.791 4.640 0.000 0.000 0.214 318 D C 0.232 176.400 176.300 -0.219 0.000 1.063 318 D CA 0.694 54.339 54.000 -0.592 0.000 0.847 318 D CB 0.038 40.536 40.800 -0.502 0.000 0.933 318 D HN 0.402 nan 8.370 nan 0.000 0.513 319 D N 0.744 121.067 120.400 -0.129 0.000 2.274 319 D HA 0.351 4.992 4.640 0.000 0.000 0.239 319 D C -1.054 175.226 176.300 -0.033 0.000 1.104 319 D CA -0.588 53.385 54.000 -0.046 0.000 0.840 319 D CB 1.453 42.221 40.800 -0.053 0.000 1.100 319 D HN 0.064 nan 8.370 nan 0.000 0.477 320 L N 4.694 125.948 121.223 0.051 0.000 2.408 320 L HA 0.583 4.924 4.340 0.000 0.000 0.268 320 L C -1.874 175.016 176.870 0.034 0.000 0.986 320 L CA -0.674 54.207 54.840 0.069 0.000 0.820 320 L CB 1.999 44.167 42.059 0.182 0.000 1.303 320 L HN 0.152 nan 8.230 nan 0.000 0.411 321 V N 5.690 125.575 119.914 -0.049 0.000 2.686 321 V HA 0.734 4.854 4.120 0.000 0.000 0.306 321 V C -1.406 174.525 176.094 -0.273 0.000 1.065 321 V CA -0.360 61.840 62.300 -0.166 0.000 0.894 321 V CB 2.421 34.182 31.823 -0.102 0.000 1.004 321 V HN 0.607 nan 8.190 nan 0.000 0.424 322 V N 7.669 127.214 119.914 -0.615 0.000 2.513 322 V HA 0.604 4.724 4.120 0.000 0.000 0.299 322 V C -0.211 175.619 176.094 -0.440 0.000 1.035 322 V CA -0.506 61.434 62.300 -0.601 0.000 0.889 322 V CB 1.723 32.947 31.823 -0.999 0.000 0.988 322 V HN 0.737 nan 8.190 nan 0.000 0.440 323 I N 4.667 125.109 120.570 -0.213 0.000 2.436 323 I HA 0.699 4.869 4.170 0.000 0.000 0.289 323 I C 0.002 176.045 176.117 -0.122 0.000 1.010 323 I CA -0.233 61.001 61.300 -0.109 0.000 1.098 323 I CB 1.652 39.640 38.000 -0.021 0.000 1.266 323 I HN 0.947 nan 8.210 nan 0.000 0.434 324 C N 2.400 121.630 119.300 -0.116 0.000 3.275 324 C HA 0.572 5.032 4.460 0.000 0.000 0.373 324 C C -0.893 174.026 174.990 -0.119 0.000 1.934 324 C CA -0.886 58.072 59.018 -0.100 0.000 1.228 324 C CB 1.789 29.497 27.740 -0.054 0.000 2.317 324 C HN 0.604 nan 8.230 nan 0.000 0.437 325 E N 1.795 121.945 120.200 -0.083 0.000 2.146 325 E HA 0.369 4.719 4.350 0.000 0.000 0.282 325 E C -0.060 176.519 176.600 -0.035 0.000 0.989 325 E CA 0.374 56.725 56.400 -0.082 0.000 0.799 325 E CB 1.867 31.526 29.700 -0.068 0.000 1.088 325 E HN 0.700 nan 8.360 nan 0.000 0.397 326 S N 1.819 117.509 115.700 -0.017 0.000 2.573 326 S HA 0.198 4.668 4.470 0.000 0.000 0.277 326 S C 0.511 175.123 174.600 0.020 0.000 1.346 326 S CA 0.334 58.566 58.200 0.053 0.000 1.034 326 S CB 0.555 63.822 63.200 0.112 0.000 0.879 326 S HN 0.559 nan 8.310 nan 0.000 0.528 327 A N 2.673 125.514 122.820 0.034 0.000 2.589 327 A HA 0.656 4.977 4.320 0.000 0.000 0.283 327 A C 0.806 178.392 177.584 0.005 0.000 1.187 327 A CA 0.299 52.342 52.037 0.010 0.000 0.957 327 A CB -0.699 18.308 19.000 0.011 0.000 1.175 327 A HN 1.980 nan 8.150 nan 0.000 0.532 328 G N -1.007 107.796 108.800 0.004 0.000 2.662 328 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 328 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 328 G C 0.647 175.560 174.900 0.021 0.000 1.271 328 G CA 0.177 45.260 45.100 -0.029 0.000 0.816 328 G HN 1.244 nan 8.290 nan 0.000 0.608 329 T N -2.172 112.377 114.554 -0.008 0.000 2.881 329 T HA -0.143 4.207 4.350 0.000 0.000 0.270 329 T C 2.001 176.742 174.700 0.068 0.000 1.068 329 T CA 2.275 64.426 62.100 0.085 0.000 1.131 329 T CB -0.090 68.812 68.868 0.057 0.000 0.871 329 T HN 0.755 nan 8.240 nan 0.000 0.479 330 Q N 0.325 120.143 119.800 0.029 0.000 2.096 330 Q HA -0.075 4.265 4.340 0.000 0.000 0.197 330 Q C 2.364 178.376 176.000 0.020 0.000 0.964 330 Q CA 1.048 56.863 55.803 0.021 0.000 0.838 330 Q CB 0.089 28.832 28.738 0.008 0.000 0.906 330 Q HN 0.609 nan 8.270 nan 0.000 0.444 331 E N 0.621 120.833 120.200 0.020 0.000 2.152 331 E HA -0.144 4.206 4.350 0.000 0.000 0.192 331 E C 1.440 178.053 176.600 0.021 0.000 0.983 331 E CA 0.793 57.203 56.400 0.017 0.000 0.818 331 E CB 0.048 29.756 29.700 0.013 0.000 0.758 331 E HN 0.422 nan 8.360 nan 0.000 0.467 332 D N 1.196 121.622 120.400 0.044 0.000 2.117 332 D HA -0.087 4.553 4.640 0.000 0.000 0.198 332 D C 1.946 178.241 176.300 -0.007 0.000 0.982 332 D CA 1.352 55.377 54.000 0.042 0.000 0.828 332 D CB -0.242 40.637 40.800 0.132 0.000 0.967 332 D HN 0.121 nan 8.370 nan 0.000 0.464 333 A N 0.951 123.778 122.820 0.012 0.000 1.940 333 A HA -0.100 4.220 4.320 0.000 0.000 0.219 333 A C 2.248 179.817 177.584 -0.026 0.000 1.176 333 A CA 2.378 54.408 52.037 -0.013 0.000 0.631 333 A CB -0.555 18.450 19.000 0.009 0.000 0.814 333 A HN 0.257 nan 8.150 nan 0.000 0.446 334 A N -1.277 121.536 122.820 -0.011 0.000 2.021 334 A HA 0.143 4.463 4.320 0.000 0.000 0.216 334 A C 2.338 179.919 177.584 -0.006 0.000 1.163 334 A CA 1.431 53.464 52.037 -0.007 0.000 0.676 334 A CB -0.533 18.467 19.000 0.001 0.000 0.818 334 A HN 0.412 nan 8.150 nan 0.000 0.453 335 S N 0.491 116.184 115.700 -0.012 0.000 2.356 335 S HA -0.139 4.331 4.470 0.000 0.000 0.223 335 S C 1.807 176.402 174.600 -0.010 0.000 1.032 335 S CA 1.696 59.895 58.200 -0.003 0.000 1.005 335 S CB -0.495 62.699 63.200 -0.009 0.000 0.867 335 S HN 0.572 nan 8.310 nan 0.000 0.449 336 L N 0.804 121.964 121.223 -0.104 0.000 2.093 336 L HA -0.023 4.317 4.340 0.000 0.000 0.208 336 L C 2.600 179.471 176.870 0.001 0.000 1.085 336 L CA 1.062 55.798 54.840 -0.174 0.000 0.755 336 L CB -0.638 41.168 42.059 -0.422 0.000 0.904 336 L HN 0.173 nan 8.230 nan 0.000 0.435 337 R N 0.266 120.762 120.500 -0.006 0.000 2.083 337 R HA -0.127 4.213 4.340 0.000 0.000 0.237 337 R C 2.334 178.655 176.300 0.036 0.000 1.137 337 R CA 1.492 57.604 56.100 0.021 0.000 0.951 337 R CB -0.714 29.587 30.300 0.003 0.000 0.851 337 R HN 0.189 nan 8.270 nan 0.000 0.434 338 V N 0.782 120.718 119.914 0.035 0.000 2.295 338 V HA -0.257 3.863 4.120 0.000 0.000 0.246 338 V C 1.987 178.107 176.094 0.043 0.000 1.049 338 V CA 1.825 64.141 62.300 0.028 0.000 1.024 338 V CB -0.628 31.213 31.823 0.031 0.000 0.648 338 V HN 0.218 nan 8.190 nan 0.000 0.447 339 F N 1.474 121.389 119.950 -0.059 0.000 2.154 339 F HA -0.255 4.272 4.527 0.000 0.000 0.301 339 F C 2.339 178.091 175.800 -0.079 0.000 1.087 339 F CA 2.309 60.273 58.000 -0.061 0.000 1.274 339 F CB -0.373 38.595 39.000 -0.054 0.000 1.009 339 F HN 0.133 nan 8.300 nan 0.000 0.485 340 T N -0.565 114.051 114.554 0.104 0.000 2.942 340 T HA -0.100 4.250 4.350 0.000 0.000 0.265 340 T C 1.665 176.362 174.700 -0.005 0.000 1.062 340 T CA 1.297 63.468 62.100 0.119 0.000 1.139 340 T CB -0.185 68.826 68.868 0.238 0.000 0.883 340 T HN 0.348 nan 8.240 nan 0.000 0.468 341 E N 1.205 121.377 120.200 -0.047 0.000 2.072 341 E HA -0.014 4.336 4.350 0.000 0.000 0.191 341 E C 2.524 179.000 176.600 -0.207 0.000 0.985 341 E CA 0.918 57.262 56.400 -0.094 0.000 0.801 341 E CB -0.178 29.478 29.700 -0.074 0.000 0.750 341 E HN 0.452 nan 8.360 nan 0.000 0.452 342 A N 1.448 124.100 122.820 -0.279 0.000 1.845 342 A HA -0.219 4.101 4.320 0.000 0.000 0.215 342 A C 2.164 179.377 177.584 -0.619 0.000 1.195 342 A CA 1.475 53.208 52.037 -0.507 0.000 0.616 342 A CB -0.454 18.306 19.000 -0.400 0.000 0.832 342 A HN 0.125 nan 8.150 nan 0.000 0.443 343 M N -0.127 119.234 119.600 -0.399 0.000 2.143 343 M HA -0.161 4.320 4.480 0.000 0.000 0.258 343 M C 2.169 178.420 176.300 -0.082 0.000 1.071 343 M CA 2.216 57.403 55.300 -0.190 0.000 1.088 343 M CB -2.088 30.330 32.600 -0.302 0.000 1.360 343 M HN 0.494 nan 8.290 nan 0.000 0.404 344 T N 0.053 114.544 114.554 -0.105 0.000 2.737 344 T HA -0.100 4.250 4.350 0.000 0.000 0.265 344 T C 1.962 176.592 174.700 -0.117 0.000 1.038 344 T CA 1.131 63.192 62.100 -0.065 0.000 1.144 344 T CB -0.167 68.671 68.868 -0.051 0.000 0.866 344 T HN 0.395 nan 8.240 nan 0.000 0.434 345 R N 0.224 120.583 120.500 -0.235 0.000 2.105 345 R HA -0.087 4.253 4.340 0.000 0.000 0.239 345 R C 1.751 177.940 176.300 -0.184 0.000 1.135 345 R CA 1.276 57.224 56.100 -0.255 0.000 0.967 345 R CB -0.429 29.645 30.300 -0.377 0.000 0.861 345 R HN 0.442 nan 8.270 nan 0.000 0.442 346 Y N 0.581 120.818 120.300 -0.105 0.000 2.519 346 Y HA 0.049 4.599 4.550 0.000 0.000 0.311 346 Y C 0.820 176.664 175.900 -0.094 0.000 1.207 346 Y CA -0.151 57.873 58.100 -0.127 0.000 1.289 346 Y CB -0.480 37.926 38.460 -0.089 0.000 1.059 346 Y HN -0.004 nan 8.280 nan 0.000 0.507 347 S N 0.136 115.861 115.700 0.040 0.000 3.791 347 S HA -0.110 4.360 4.470 0.000 0.000 0.393 347 S C 0.008 174.615 174.600 0.012 0.000 0.936 347 S CA 0.452 58.665 58.200 0.022 0.000 1.234 347 S CB -1.350 61.858 63.200 0.013 0.000 0.891 347 S HN 0.790 nan 8.310 nan 0.000 0.519 348 A N 2.213 125.060 122.820 0.045 0.000 3.448 348 A HA 0.564 4.884 4.320 0.000 0.000 0.232 348 A C -2.382 175.310 177.584 0.179 0.000 1.018 348 A CA -0.606 51.484 52.037 0.088 0.000 0.996 348 A CB 0.856 19.945 19.000 0.147 0.000 1.283 348 A HN 0.471 nan 8.150 nan 0.000 0.586 349 P HA 0.316 nan 4.420 nan 0.000 0.272 349 P C -2.862 174.472 177.300 0.058 0.000 1.223 349 P CA -0.956 62.183 63.100 0.064 0.000 0.784 349 P CB 0.554 32.221 31.700 -0.055 0.000 0.923 350 P HA 0.135 nan 4.420 nan 0.000 0.279 350 P C 0.569 177.795 177.300 -0.123 0.000 1.252 350 P CA -0.017 62.979 63.100 -0.173 0.000 0.811 350 P CB 0.895 32.492 31.700 -0.172 0.000 1.035 351 G N 1.079 109.793 108.800 -0.142 0.000 2.542 351 G HA2 0.035 3.995 3.960 0.000 0.000 0.211 351 G HA3 0.035 3.995 3.960 0.000 0.000 0.211 351 G C -0.241 174.612 174.900 -0.078 0.000 1.702 351 G CA -0.060 44.991 45.100 -0.082 0.000 0.935 351 G HN 0.493 nan 8.290 nan 0.000 0.509 352 D N 2.732 123.088 120.400 -0.073 0.000 2.425 352 D HA 0.248 4.888 4.640 0.000 0.000 0.247 352 D C -2.030 174.223 176.300 -0.079 0.000 1.147 352 D CA -0.724 53.241 54.000 -0.059 0.000 0.879 352 D CB 1.171 41.946 40.800 -0.042 0.000 1.179 352 D HN 0.084 nan 8.370 nan 0.000 0.456 353 P HA 0.154 nan 4.420 nan 0.000 0.272 353 P C -2.469 174.813 177.300 -0.031 0.000 1.223 353 P CA -1.083 61.993 63.100 -0.041 0.000 0.784 353 P CB -0.234 31.455 31.700 -0.018 0.000 0.923 354 P HA 0.187 nan 4.420 nan 0.000 0.274 354 P C -0.672 176.589 177.300 -0.065 0.000 1.231 354 P CA 0.054 63.156 63.100 0.003 0.000 0.790 354 P CB 0.643 32.365 31.700 0.036 0.000 0.951 355 Q N 1.675 121.455 119.800 -0.034 0.000 2.323 355 Q HA 0.400 4.740 4.340 0.000 0.000 0.271 355 Q C -2.418 173.552 176.000 -0.049 0.000 1.048 355 Q CA -2.107 53.668 55.803 -0.047 0.000 0.792 355 Q CB 1.989 30.720 28.738 -0.011 0.000 1.280 355 Q HN 0.387 nan 8.270 nan 0.000 0.441 356 P HA 0.126 nan 4.420 nan 0.000 0.271 356 P C -0.405 176.712 177.300 -0.306 0.000 1.216 356 P CA -0.028 62.955 63.100 -0.195 0.000 0.771 356 P CB 1.161 32.715 31.700 -0.243 0.000 0.864 357 E N 2.058 122.077 120.200 -0.302 0.000 2.207 357 E HA 0.240 4.591 4.350 0.000 0.000 0.270 357 E C -0.396 176.008 176.600 -0.327 0.000 0.927 357 E CA -0.491 55.767 56.400 -0.238 0.000 0.799 357 E CB 1.289 30.963 29.700 -0.044 0.000 1.172 357 E HN 0.433 nan 8.360 nan 0.000 0.404 358 Y N -0.374 120.069 120.300 0.239 0.000 2.527 358 Y HA 0.149 4.699 4.550 0.000 0.000 0.247 358 Y C 0.201 176.355 175.900 0.424 0.000 1.138 358 Y CA -0.487 57.804 58.100 0.319 0.000 1.228 358 Y CB 0.971 39.528 38.460 0.162 0.000 1.252 358 Y HN 0.286 nan 8.280 nan 0.000 0.531 359 D N 0.196 120.781 120.400 0.308 0.000 2.505 359 D HA 0.143 4.783 4.640 0.000 0.000 0.250 359 D C 0.762 176.888 176.300 -0.291 0.000 1.164 359 D CA -0.378 53.678 54.000 0.092 0.000 0.870 359 D CB 1.459 42.309 40.800 0.083 0.000 1.160 359 D HN 0.027 nan 8.370 nan 0.000 0.549 360 L N 4.179 124.896 121.223 -0.843 0.000 2.081 360 L HA -0.145 4.195 4.340 0.000 0.000 0.212 360 L C 1.607 178.163 176.870 -0.522 0.000 1.080 360 L CA 1.961 56.121 54.840 -1.134 0.000 0.754 360 L CB -0.433 40.696 42.059 -1.550 0.000 0.893 360 L HN 0.573 nan 8.230 nan 0.000 0.433 361 E N -0.698 119.304 120.200 -0.330 0.000 2.333 361 E HA -0.182 4.168 4.350 0.000 0.000 0.198 361 E C 2.022 178.539 176.600 -0.137 0.000 1.007 361 E CA 0.953 57.239 56.400 -0.189 0.000 0.845 361 E CB -0.221 29.416 29.700 -0.104 0.000 0.766 361 E HN 0.568 nan 8.360 nan 0.000 0.507 362 L N 0.728 121.870 121.223 -0.136 0.000 2.567 362 L HA 0.173 4.513 4.340 0.000 0.000 0.225 362 L C 1.052 177.871 176.870 -0.084 0.000 1.119 362 L CA -0.081 54.711 54.840 -0.080 0.000 0.871 362 L CB 0.134 42.169 42.059 -0.040 0.000 1.036 362 L HN 0.026 nan 8.230 nan 0.000 0.459 363 I N 0.735 121.223 120.570 -0.136 0.000 2.436 363 I HA 0.004 4.175 4.170 0.000 0.000 0.289 363 I C 0.138 176.209 176.117 -0.077 0.000 1.083 363 I CA 0.352 61.589 61.300 -0.104 0.000 1.372 363 I CB 0.909 38.821 38.000 -0.146 0.000 1.408 363 I HN -0.046 nan 8.210 nan 0.000 0.516 364 T N 5.553 120.084 114.554 -0.038 0.000 2.733 364 T HA 0.385 4.736 4.350 0.000 0.000 0.294 364 T C -0.134 174.562 174.700 -0.006 0.000 0.956 364 T CA -0.529 61.559 62.100 -0.020 0.000 0.987 364 T CB 0.654 69.517 68.868 -0.008 0.000 0.920 364 T HN 0.716 nan 8.240 nan 0.000 0.470 365 S N 1.179 116.876 115.700 -0.005 0.000 2.548 365 S HA 0.409 4.879 4.470 0.000 0.000 0.276 365 S C 0.227 174.837 174.600 0.018 0.000 1.129 365 S CA -0.779 57.421 58.200 0.000 0.000 0.931 365 S CB 0.707 63.893 63.200 -0.022 0.000 1.068 365 S HN 0.852 nan 8.310 nan 0.000 0.480 366 C N 2.203 121.516 119.300 0.022 0.000 4.356 366 C HA -0.184 4.276 4.460 0.000 0.000 0.296 366 C C 1.354 176.406 174.990 0.103 0.000 1.424 366 C CA 0.776 59.827 59.018 0.056 0.000 2.000 366 C CB -3.261 24.507 27.740 0.047 0.000 1.262 366 C HN 1.840 nan 8.230 nan 0.000 0.789 367 S N -2.194 113.552 115.700 0.077 0.000 3.380 367 S HA -0.197 4.273 4.470 0.000 0.000 0.300 367 S C 0.197 174.848 174.600 0.085 0.000 1.255 367 S CA 1.230 59.474 58.200 0.074 0.000 0.963 367 S CB -1.327 61.927 63.200 0.089 0.000 1.106 367 S HN 1.151 nan 8.310 nan 0.000 0.629 368 S N 1.948 117.708 115.700 0.099 0.000 2.634 368 S HA 0.773 5.243 4.470 0.000 0.000 0.296 368 S C -0.423 174.202 174.600 0.042 0.000 1.104 368 S CA -0.979 57.295 58.200 0.122 0.000 0.920 368 S CB 1.719 65.059 63.200 0.234 0.000 1.111 368 S HN 0.566 nan 8.310 nan 0.000 0.493 369 N N -0.579 118.131 118.700 0.017 0.000 2.262 369 N HA 0.445 5.186 4.740 0.000 0.000 0.295 369 N C -1.183 174.265 175.510 -0.103 0.000 1.161 369 N CA -0.623 52.394 53.050 -0.056 0.000 0.767 369 N CB 1.162 39.608 38.487 -0.069 0.000 1.499 369 N HN 0.338 nan 8.380 nan 0.000 0.476 370 V N 0.580 120.400 119.914 -0.156 0.000 2.740 370 V HA 0.300 4.420 4.120 0.000 0.000 0.303 370 V C 0.645 176.612 176.094 -0.211 0.000 1.054 370 V CA 0.261 62.444 62.300 -0.195 0.000 1.106 370 V CB 0.836 32.518 31.823 -0.235 0.000 0.957 370 V HN 0.895 nan 8.190 nan 0.000 0.486 371 S N 2.860 118.369 115.700 -0.318 0.000 2.705 371 S HA 0.783 5.253 4.470 0.000 0.000 0.280 371 S C -1.416 173.090 174.600 -0.157 0.000 1.174 371 S CA -0.453 57.581 58.200 -0.277 0.000 0.823 371 S CB 2.034 65.017 63.200 -0.363 0.000 1.162 371 S HN 0.639 nan 8.310 nan 0.000 0.487 372 V N 1.014 120.939 119.914 0.019 0.000 2.841 372 V HA 0.967 5.087 4.120 0.000 0.000 0.310 372 V C -0.185 175.905 176.094 -0.007 0.000 1.090 372 V CA 0.354 62.633 62.300 -0.036 0.000 0.930 372 V CB 1.275 32.895 31.823 -0.338 0.000 1.014 372 V HN 1.331 nan 8.190 nan 0.000 0.425 373 A N 4.701 127.361 122.820 -0.267 0.000 2.701 373 A HA 0.889 5.209 4.320 0.000 0.000 0.290 373 A C -1.219 175.848 177.584 -0.862 0.000 1.267 373 A CA -0.556 51.113 52.037 -0.613 0.000 0.709 373 A CB 1.673 20.085 19.000 -0.980 0.000 1.352 373 A HN 0.896 nan 8.150 nan 0.000 0.519 374 H N 0.299 119.004 119.070 -0.609 0.000 2.637 374 H HA 0.399 4.955 4.556 0.000 0.000 0.363 374 H C -1.143 173.820 175.328 -0.608 0.000 1.131 374 H CA -0.393 55.313 56.048 -0.570 0.000 1.183 374 H CB 1.784 31.185 29.762 -0.602 0.000 1.637 374 H HN 0.891 nan 8.280 nan 0.000 0.531 375 D N 0.754 121.043 120.400 -0.184 0.000 2.478 375 D HA 0.210 4.851 4.640 0.000 0.000 0.274 375 D C 1.321 177.710 176.300 0.148 0.000 1.234 375 D CA -0.441 53.529 54.000 -0.049 0.000 1.069 375 D CB 0.343 41.127 40.800 -0.026 0.000 1.113 375 D HN 0.435 nan 8.370 nan 0.000 0.571 376 A N -0.490 122.424 122.820 0.158 0.000 1.972 376 A HA -0.108 4.212 4.320 0.000 0.000 0.219 376 A C 2.049 179.709 177.584 0.127 0.000 1.169 376 A CA 1.601 53.736 52.037 0.163 0.000 0.635 376 A CB -0.948 18.107 19.000 0.090 0.000 0.810 376 A HN 0.462 nan 8.150 nan 0.000 0.446 377 S N -1.584 114.171 115.700 0.090 0.000 2.515 377 S HA 0.294 4.764 4.470 0.000 0.000 0.231 377 S C 1.547 176.187 174.600 0.068 0.000 0.987 377 S CA 0.971 59.208 58.200 0.062 0.000 0.936 377 S CB -0.072 63.153 63.200 0.041 0.000 0.766 377 S HN 1.642 nan 8.310 nan 0.000 0.528 378 G N 1.733 110.595 108.800 0.104 0.000 2.175 378 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 378 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 378 G C 0.083 175.035 174.900 0.087 0.000 0.982 378 G CA 0.158 45.308 45.100 0.083 0.000 0.641 378 G HN 0.528 nan 8.290 nan 0.000 0.527 379 K N 1.466 121.896 120.400 0.051 0.000 2.338 379 K HA 0.375 4.695 4.320 0.000 0.000 0.290 379 K C 0.902 177.479 176.600 -0.037 0.000 1.069 379 K CA -0.704 55.594 56.287 0.019 0.000 0.941 379 K CB 0.154 32.657 32.500 0.004 0.000 1.023 379 K HN 0.331 nan 8.250 nan 0.000 0.477 380 R N 1.938 122.404 120.500 -0.058 0.000 2.500 380 R HA -0.070 4.270 4.340 0.000 0.000 0.281 380 R C -0.267 175.854 176.300 -0.299 0.000 0.953 380 R CA 0.276 56.207 56.100 -0.282 0.000 1.108 380 R CB 0.465 30.598 30.300 -0.278 0.000 0.901 380 R HN 0.391 nan 8.270 nan 0.000 0.410 381 V N 5.534 125.213 119.914 -0.392 0.000 2.638 381 V HA 0.334 4.454 4.120 0.000 0.000 0.306 381 V C -1.403 174.547 176.094 -0.239 0.000 1.052 381 V CA -0.806 61.345 62.300 -0.249 0.000 0.885 381 V CB 1.447 33.169 31.823 -0.168 0.000 0.999 381 V HN 0.578 nan 8.190 nan 0.000 0.424 382 Y N 7.370 127.669 120.300 -0.002 0.000 2.299 382 Y HA 0.673 5.223 4.550 0.000 0.000 0.326 382 Y C 0.037 176.015 175.900 0.129 0.000 1.164 382 Y CA 0.148 58.264 58.100 0.027 0.000 1.234 382 Y CB 1.331 39.764 38.460 -0.044 0.000 1.219 382 Y HN 0.788 nan 8.280 nan 0.000 0.497 383 Y N 0.595 120.963 120.300 0.113 0.000 2.638 383 Y HA 0.680 5.230 4.550 0.000 0.000 0.335 383 Y C -2.302 173.651 175.900 0.089 0.000 1.155 383 Y CA -2.059 56.082 58.100 0.068 0.000 1.046 383 Y CB 0.656 39.129 38.460 0.022 0.000 1.303 383 Y HN 0.448 nan 8.280 nan 0.000 0.460 384 L N 2.070 123.313 121.223 0.033 0.000 2.307 384 L HA 0.784 5.125 4.340 0.000 0.000 0.282 384 L C -0.070 176.920 176.870 0.199 0.000 1.051 384 L CA 0.286 55.134 54.840 0.013 0.000 0.804 384 L CB 1.565 43.667 42.059 0.070 0.000 1.197 384 L HN 1.025 nan 8.230 nan 0.000 0.431 385 T N 4.106 118.759 114.554 0.166 0.000 2.812 385 T HA 0.794 5.144 4.350 0.000 0.000 0.294 385 T C -1.058 173.775 174.700 0.222 0.000 1.159 385 T CA -0.668 61.642 62.100 0.349 0.000 1.008 385 T CB 1.201 70.244 68.868 0.293 0.000 1.289 385 T HN 0.817 nan 8.240 nan 0.000 0.514 386 R N 0.738 121.298 120.500 0.100 0.000 2.831 386 R HA 0.585 4.925 4.340 0.000 0.000 0.266 386 R C -1.136 175.030 176.300 -0.223 0.000 1.051 386 R CA -1.025 55.025 56.100 -0.083 0.000 0.943 386 R CB 0.558 30.742 30.300 -0.193 0.000 1.228 386 R HN 0.501 nan 8.270 nan 0.000 0.467 387 D N 1.300 121.560 120.400 -0.234 0.000 2.425 387 D HA 0.061 4.701 4.640 0.000 0.000 0.247 387 D C -1.486 174.483 176.300 -0.552 0.000 1.147 387 D CA -1.414 52.398 54.000 -0.313 0.000 0.879 387 D CB 1.374 42.065 40.800 -0.181 0.000 1.179 387 D HN 0.342 nan 8.370 nan 0.000 0.456 388 P HA 0.050 nan 4.420 nan 0.000 0.255 388 P C 1.080 178.070 177.300 -0.516 0.000 1.248 388 P CA 0.057 62.507 63.100 -1.083 0.000 0.807 388 P CB 0.368 31.209 31.700 -1.431 0.000 1.150 389 T N -0.189 114.181 114.554 -0.307 0.000 2.652 389 T HA -0.127 4.224 4.350 0.000 0.000 0.267 389 T C 1.703 176.356 174.700 -0.079 0.000 1.039 389 T CA 2.376 64.393 62.100 -0.139 0.000 1.153 389 T CB -1.053 67.775 68.868 -0.066 0.000 0.863 389 T HN 0.206 nan 8.240 nan 0.000 0.428 390 T N 2.110 116.621 114.554 -0.072 0.000 2.737 390 T HA -0.037 4.313 4.350 0.000 0.000 0.265 390 T C -0.538 174.135 174.700 -0.044 0.000 1.038 390 T CA 1.032 63.123 62.100 -0.015 0.000 1.144 390 T CB -1.304 67.598 68.868 0.056 0.000 0.866 390 T HN 0.323 nan 8.240 nan 0.000 0.434 391 P HA -0.058 nan 4.420 nan 0.000 0.216 391 P C 1.451 178.781 177.300 0.049 0.000 1.154 391 P CA 1.066 64.153 63.100 -0.022 0.000 0.865 391 P CB -0.211 31.408 31.700 -0.134 0.000 0.789 392 L N -1.708 119.505 121.223 -0.017 0.000 2.131 392 L HA -0.052 4.288 4.340 0.000 0.000 0.206 392 L C 2.509 179.431 176.870 0.085 0.000 1.087 392 L CA 1.199 56.066 54.840 0.046 0.000 0.767 392 L CB -1.194 40.855 42.059 -0.017 0.000 0.917 392 L HN -0.070 nan 8.230 nan 0.000 0.441 393 A N 0.666 123.523 122.820 0.062 0.000 1.908 393 A HA -0.223 4.097 4.320 0.000 0.000 0.218 393 A C 2.405 180.067 177.584 0.130 0.000 1.181 393 A CA 1.659 53.752 52.037 0.094 0.000 0.627 393 A CB -0.470 18.567 19.000 0.061 0.000 0.818 393 A HN 0.353 nan 8.150 nan 0.000 0.445 394 R N -0.672 119.882 120.500 0.090 0.000 2.090 394 R HA 0.025 4.365 4.340 0.000 0.000 0.228 394 R C 2.466 178.927 176.300 0.268 0.000 1.110 394 R CA 1.021 57.194 56.100 0.122 0.000 0.973 394 R CB -0.494 29.821 30.300 0.025 0.000 0.869 394 R HN 0.498 nan 8.270 nan 0.000 0.440 395 A N 1.770 124.772 122.820 0.302 0.000 1.940 395 A HA -0.130 4.190 4.320 0.000 0.000 0.219 395 A C 2.430 180.260 177.584 0.410 0.000 1.176 395 A CA 1.716 54.048 52.037 0.492 0.000 0.631 395 A CB -0.570 18.746 19.000 0.527 0.000 0.814 395 A HN 0.382 nan 8.150 nan 0.000 0.446 396 A N -1.395 121.577 122.820 0.253 0.000 1.902 396 A HA -0.199 4.121 4.320 0.000 0.000 0.217 396 A C 2.109 179.799 177.584 0.178 0.000 1.181 396 A CA 1.422 53.557 52.037 0.164 0.000 0.623 396 A CB -0.852 18.222 19.000 0.123 0.000 0.818 396 A HN 0.827 nan 8.150 nan 0.000 0.443 397 W N 0.904 122.245 121.300 0.069 0.000 2.358 397 W HA -0.128 4.532 4.660 0.000 0.000 0.303 397 W C 1.678 178.238 176.519 0.069 0.000 1.208 397 W CA 1.877 59.246 57.345 0.040 0.000 1.274 397 W CB -0.271 29.196 29.460 0.012 0.000 1.138 397 W HN 0.555 nan 8.180 nan 0.000 0.515 398 E N -0.911 119.548 120.200 0.432 0.000 2.347 398 E HA -0.117 4.233 4.350 0.000 0.000 0.196 398 E C 1.934 178.712 176.600 0.296 0.000 1.008 398 E CA 1.378 58.014 56.400 0.393 0.000 0.852 398 E CB -0.123 29.872 29.700 0.491 0.000 0.783 398 E HN 0.062 nan 8.360 nan 0.000 0.505 399 T N 0.334 115.022 114.554 0.224 0.000 2.821 399 T HA -0.092 4.258 4.350 0.000 0.000 0.267 399 T C 1.831 176.498 174.700 -0.055 0.000 1.046 399 T CA 1.266 63.398 62.100 0.054 0.000 1.139 399 T CB 0.036 68.945 68.868 0.068 0.000 0.871 399 T HN 0.237 nan 8.240 nan 0.000 0.454 400 A N 0.243 123.002 122.820 -0.101 0.000 2.140 400 A HA 0.304 4.624 4.320 0.000 0.000 0.209 400 A C 1.096 178.540 177.584 -0.233 0.000 1.181 400 A CA 0.047 51.969 52.037 -0.192 0.000 0.824 400 A CB 0.425 19.271 19.000 -0.258 0.000 0.879 400 A HN 0.106 nan 8.150 nan 0.000 0.480 401 R N 0.402 120.797 120.500 -0.174 0.000 2.599 401 R HA 0.405 4.745 4.340 0.000 0.000 0.295 401 R C -1.509 174.754 176.300 -0.062 0.000 0.963 401 R CA -0.552 55.483 56.100 -0.109 0.000 0.883 401 R CB 0.886 31.234 30.300 0.081 0.000 1.171 401 R HN 0.502 nan 8.270 nan 0.000 0.450 402 H N 0.573 119.721 119.070 0.130 0.000 2.803 402 H HA 0.169 4.725 4.556 0.000 0.000 0.330 402 H C 0.412 175.820 175.328 0.133 0.000 1.057 402 H CA 0.477 56.603 56.048 0.129 0.000 1.458 402 H CB 0.736 30.550 29.762 0.087 0.000 1.470 402 H HN 0.505 nan 8.280 nan 0.000 0.560 403 T N 0.601 115.288 114.554 0.221 0.000 2.887 403 T HA 0.212 4.562 4.350 0.000 0.000 0.288 403 T C -1.616 173.101 174.700 0.029 0.000 1.021 403 T CA -2.053 60.120 62.100 0.122 0.000 1.000 403 T CB 1.896 70.826 68.868 0.104 0.000 1.034 403 T HN 0.317 nan 8.240 nan 0.000 0.467 404 P HA -0.022 nan 4.420 nan 0.000 0.215 404 P C 0.237 177.375 177.300 -0.270 0.000 1.157 404 P CA 0.653 63.636 63.100 -0.196 0.000 0.874 404 P CB -0.041 31.537 31.700 -0.203 0.000 0.790 405 V N 1.336 121.143 119.914 -0.178 0.000 2.513 405 V HA 0.273 4.393 4.120 0.000 0.000 0.299 405 V C 0.042 176.065 176.094 -0.119 0.000 1.035 405 V CA -0.729 61.476 62.300 -0.159 0.000 0.889 405 V CB 1.724 33.475 31.823 -0.121 0.000 0.988 405 V HN 0.026 nan 8.190 nan 0.000 0.440 406 N N 2.524 121.115 118.700 -0.182 0.000 2.707 406 N HA 0.125 4.865 4.740 0.000 0.000 0.235 406 N C 1.121 176.403 175.510 -0.380 0.000 1.028 406 N CA 0.029 52.923 53.050 -0.259 0.000 0.906 406 N CB 1.806 40.044 38.487 -0.416 0.000 1.131 406 N HN 0.805 nan 8.380 nan 0.000 0.509 407 S N 1.755 117.348 115.700 -0.180 0.000 2.402 407 S HA -0.104 4.366 4.470 0.000 0.000 0.229 407 S C 1.873 176.405 174.600 -0.114 0.000 1.021 407 S CA 0.132 58.262 58.200 -0.118 0.000 0.974 407 S CB -0.419 62.772 63.200 -0.014 0.000 0.800 407 S HN 0.772 nan 8.310 nan 0.000 0.484 408 W N 1.391 122.601 121.300 -0.150 0.000 2.321 408 W HA -0.106 4.554 4.660 0.000 0.000 0.306 408 W C 1.676 178.095 176.519 -0.165 0.000 1.217 408 W CA 0.621 57.826 57.345 -0.234 0.000 1.257 408 W CB -1.115 27.853 29.460 -0.821 0.000 1.145 408 W HN 0.363 nan 8.180 nan 0.000 0.509 409 L N 2.798 123.359 121.223 -1.104 0.000 2.109 409 L HA 0.168 4.508 4.340 0.000 0.000 0.207 409 L C 2.672 179.321 176.870 -0.367 0.000 1.086 409 L CA 2.599 56.878 54.840 -0.934 0.000 0.760 409 L CB -1.411 39.865 42.059 -1.305 0.000 0.910 409 L HN 0.059 nan 8.230 nan 0.000 0.437 410 G N -0.654 107.958 108.800 -0.314 0.000 2.418 410 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 410 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 410 G C 1.481 176.375 174.900 -0.009 0.000 1.158 410 G CA 0.690 45.692 45.100 -0.164 0.000 0.771 410 G HN 0.423 nan 8.290 nan 0.000 0.545 411 N N 0.528 119.282 118.700 0.091 0.000 2.223 411 N HA -0.020 4.720 4.740 0.000 0.000 0.185 411 N C 2.221 177.876 175.510 0.243 0.000 1.016 411 N CA 0.636 53.872 53.050 0.310 0.000 0.863 411 N CB -0.115 38.611 38.487 0.398 0.000 0.983 411 N HN 0.363 nan 8.380 nan 0.000 0.429 412 I N 0.558 121.213 120.570 0.142 0.000 2.286 412 I HA -0.184 3.986 4.170 0.000 0.000 0.245 412 I C 1.941 178.097 176.117 0.066 0.000 1.104 412 I CA 0.713 62.078 61.300 0.109 0.000 1.397 412 I CB -0.121 37.993 38.000 0.191 0.000 1.072 412 I HN 0.008 nan 8.210 nan 0.000 0.417 413 I N 0.248 120.857 120.570 0.064 0.000 2.179 413 I HA -0.300 3.871 4.170 0.000 0.000 0.242 413 I C 2.445 178.642 176.117 0.133 0.000 1.088 413 I CA 1.368 62.736 61.300 0.112 0.000 1.357 413 I CB -0.238 37.812 38.000 0.085 0.000 1.051 413 I HN 0.199 nan 8.210 nan 0.000 0.409 414 M N -1.031 118.574 119.600 0.008 0.000 2.419 414 M HA -0.067 4.413 4.480 0.000 0.000 0.264 414 M C 0.858 176.903 176.300 -0.424 0.000 1.082 414 M CA 1.542 56.731 55.300 -0.186 0.000 1.119 414 M CB -0.571 31.822 32.600 -0.345 0.000 1.398 414 M HN 0.219 nan 8.290 nan 0.000 0.453 415 Y N -0.599 119.694 120.300 -0.011 0.000 2.716 415 Y HA 0.489 5.039 4.550 0.000 0.000 0.260 415 Y C 1.828 177.496 175.900 -0.387 0.000 1.141 415 Y CA -0.348 57.652 58.100 -0.167 0.000 1.168 415 Y CB -0.712 37.647 38.460 -0.168 0.000 1.189 415 Y HN 0.141 nan 8.280 nan 0.000 0.549 416 A N 1.169 123.801 122.820 -0.312 0.000 1.892 416 A HA -0.175 4.145 4.320 0.000 0.000 0.218 416 A C -0.349 176.968 177.584 -0.445 0.000 1.188 416 A CA 1.784 53.589 52.037 -0.387 0.000 0.631 416 A CB -1.482 17.260 19.000 -0.430 0.000 0.822 416 A HN 0.258 nan 8.150 nan 0.000 0.447 417 P HA 0.014 nan 4.420 nan 0.000 0.234 417 P C 0.657 177.747 177.300 -0.350 0.000 1.167 417 P CA 1.281 64.141 63.100 -0.400 0.000 0.763 417 P CB -0.592 30.909 31.700 -0.331 0.000 0.835 418 T N -2.961 111.378 114.554 -0.359 0.000 2.882 418 T HA 0.175 4.525 4.350 0.000 0.000 0.287 418 T C 1.064 175.347 174.700 -0.695 0.000 1.014 418 T CA -0.702 61.131 62.100 -0.445 0.000 1.049 418 T CB 0.685 69.131 68.868 -0.703 0.000 1.001 418 T HN -0.191 nan 8.240 nan 0.000 0.525 419 L N 1.426 122.138 121.223 -0.852 0.000 2.027 419 L HA 0.099 4.439 4.340 0.000 0.000 0.206 419 L C 2.378 178.912 176.870 -0.559 0.000 1.074 419 L CA 1.488 55.802 54.840 -0.876 0.000 0.745 419 L CB -0.868 40.585 42.059 -1.009 0.000 0.898 419 L HN 0.915 nan 8.230 nan 0.000 0.433 420 W N -1.259 119.842 121.300 -0.333 0.000 2.584 420 W HA 0.184 4.844 4.660 0.000 0.000 0.264 420 W C 1.757 178.142 176.519 -0.223 0.000 1.264 420 W CA 0.604 57.788 57.345 -0.270 0.000 1.306 420 W CB -1.006 28.333 29.460 -0.202 0.000 1.110 420 W HN 0.311 nan 8.180 nan 0.000 0.606 421 A N 1.652 124.019 122.820 -0.755 0.000 1.975 421 A HA 0.019 4.340 4.320 0.000 0.000 0.215 421 A C 2.235 179.657 177.584 -0.271 0.000 1.170 421 A CA 0.751 52.481 52.037 -0.512 0.000 0.656 421 A CB -0.493 18.005 19.000 -0.837 0.000 0.821 421 A HN 0.230 nan 8.150 nan 0.000 0.449 422 R N -0.897 119.363 120.500 -0.400 0.000 2.062 422 R HA 0.135 4.475 4.340 0.000 0.000 0.226 422 R C 2.118 178.220 176.300 -0.331 0.000 1.125 422 R CA 1.531 57.419 56.100 -0.353 0.000 0.966 422 R CB -0.298 29.659 30.300 -0.573 0.000 0.861 422 R HN 0.463 nan 8.270 nan 0.000 0.433 423 M N -0.253 119.001 119.600 -0.576 0.000 2.288 423 M HA 0.011 4.491 4.480 0.000 0.000 0.266 423 M C 1.727 177.909 176.300 -0.197 0.000 1.072 423 M CA 1.404 56.408 55.300 -0.493 0.000 1.132 423 M CB 0.180 32.423 32.600 -0.594 0.000 1.386 423 M HN 0.127 nan 8.290 nan 0.000 0.432 424 I N -0.846 119.504 120.570 -0.366 0.000 3.578 424 I HA -0.077 4.093 4.170 0.000 0.000 0.238 424 I C 2.069 178.024 176.117 -0.270 0.000 1.080 424 I CA 0.132 60.972 61.300 -0.767 0.000 1.538 424 I CB -0.392 37.147 38.000 -0.769 0.000 1.477 424 I HN 0.084 nan 8.210 nan 0.000 0.464 425 L N 0.551 121.798 121.223 0.039 0.000 2.010 425 L HA -0.307 4.033 4.340 0.000 0.000 0.219 425 L C 2.719 179.890 176.870 0.502 0.000 1.077 425 L CA 1.954 57.012 54.840 0.364 0.000 0.773 425 L CB -0.499 41.791 42.059 0.386 0.000 0.892 425 L HN 0.347 nan 8.230 nan 0.000 0.436 426 M N -1.397 118.456 119.600 0.421 0.000 2.132 426 M HA -0.156 4.324 4.480 0.000 0.000 0.263 426 M C 2.254 179.046 176.300 0.819 0.000 1.065 426 M CA 1.874 57.530 55.300 0.594 0.000 1.122 426 M CB -0.490 32.285 32.600 0.291 0.000 1.365 426 M HN 0.272 nan 8.290 nan 0.000 0.411 427 T N -1.367 113.623 114.554 0.727 0.000 2.737 427 T HA -0.196 4.154 4.350 0.000 0.000 0.265 427 T C 1.675 176.690 174.700 0.526 0.000 1.038 427 T CA 1.727 64.240 62.100 0.688 0.000 1.144 427 T CB -0.485 68.825 68.868 0.737 0.000 0.866 427 T HN 0.440 nan 8.240 nan 0.000 0.434 428 H N 0.386 119.661 119.070 0.342 0.000 2.321 428 H HA 0.019 4.576 4.556 0.000 0.000 0.300 428 H C 1.697 176.959 175.328 -0.111 0.000 1.087 428 H CA 1.499 57.644 56.048 0.162 0.000 1.319 428 H CB -0.488 29.256 29.762 -0.030 0.000 1.379 428 H HN 0.356 nan 8.280 nan 0.000 0.501 429 F N -1.341 118.566 119.950 -0.071 0.000 2.335 429 F HA 0.039 4.566 4.527 0.000 0.000 0.296 429 F C 1.893 177.529 175.800 -0.275 0.000 1.091 429 F CA 0.426 58.145 58.000 -0.468 0.000 1.399 429 F CB -0.382 37.980 39.000 -1.064 0.000 1.067 429 F HN 0.125 nan 8.300 nan 0.000 0.520 430 F N -0.514 119.538 119.950 0.169 0.000 2.234 430 F HA -0.182 4.346 4.527 0.000 0.000 0.299 430 F C 2.729 178.567 175.800 0.064 0.000 1.087 430 F CA 1.379 59.495 58.000 0.194 0.000 1.340 430 F CB -0.698 38.532 39.000 0.383 0.000 1.031 430 F HN -0.072 nan 8.300 nan 0.000 0.500 431 S N 0.378 116.171 115.700 0.156 0.000 2.382 431 S HA -0.174 4.296 4.470 0.000 0.000 0.228 431 S C 2.015 176.577 174.600 -0.062 0.000 1.027 431 S CA 1.380 59.595 58.200 0.025 0.000 0.991 431 S CB -0.448 62.760 63.200 0.012 0.000 0.823 431 S HN 0.389 nan 8.310 nan 0.000 0.469 432 I N 0.797 121.267 120.570 -0.166 0.000 2.406 432 I HA -0.046 4.125 4.170 0.000 0.000 0.249 432 I C 2.143 178.209 176.117 -0.084 0.000 1.122 432 I CA 0.729 61.919 61.300 -0.184 0.000 1.431 432 I CB -0.213 37.590 38.000 -0.328 0.000 1.087 432 I HN 0.298 nan 8.210 nan 0.000 0.424 433 L N 0.159 121.339 121.223 -0.071 0.000 2.141 433 L HA -0.195 4.145 4.340 0.000 0.000 0.209 433 L C 2.485 179.363 176.870 0.014 0.000 1.094 433 L CA 1.183 56.006 54.840 -0.029 0.000 0.763 433 L CB -0.433 41.575 42.059 -0.085 0.000 0.908 433 L HN 0.278 nan 8.230 nan 0.000 0.437 434 L N -0.246 120.997 121.223 0.034 0.000 2.056 434 L HA -0.170 4.170 4.340 0.000 0.000 0.207 434 L C 2.800 179.681 176.870 0.019 0.000 1.078 434 L CA 1.226 56.094 54.840 0.047 0.000 0.749 434 L CB -0.574 41.520 42.059 0.057 0.000 0.901 434 L HN 0.217 nan 8.230 nan 0.000 0.433 435 A N -1.152 121.668 122.820 -0.001 0.000 2.067 435 A HA -0.148 4.172 4.320 0.000 0.000 0.219 435 A C 2.042 179.627 177.584 0.001 0.000 1.158 435 A CA 1.095 53.128 52.037 -0.007 0.000 0.661 435 A CB -0.138 18.847 19.000 -0.025 0.000 0.801 435 A HN 0.405 nan 8.150 nan 0.000 0.452 436 Q N -0.634 119.170 119.800 0.007 0.000 2.319 436 Q HA 0.091 4.431 4.340 0.000 0.000 0.209 436 Q C -0.539 175.475 176.000 0.023 0.000 0.884 436 Q CA 0.264 56.078 55.803 0.018 0.000 0.938 436 Q CB 0.074 28.830 28.738 0.029 0.000 1.098 436 Q HN 0.769 nan 8.270 nan 0.000 0.517 437 E N 0.998 121.213 120.200 0.025 0.000 2.210 437 E HA -0.240 4.110 4.350 0.000 0.000 0.201 437 E C -0.244 176.378 176.600 0.037 0.000 1.339 437 E CA 0.242 56.661 56.400 0.033 0.000 0.699 437 E CB -1.043 28.674 29.700 0.028 0.000 1.126 437 E HN 0.411 nan 8.360 nan 0.000 0.355 438 Q N -0.216 119.607 119.800 0.040 0.000 2.141 438 Q HA 0.193 4.533 4.340 0.000 0.000 0.248 438 Q C 1.564 177.593 176.000 0.049 0.000 0.834 438 Q CA -0.219 55.611 55.803 0.045 0.000 1.096 438 Q CB 0.518 29.286 28.738 0.050 0.000 1.189 438 Q HN 0.412 nan 8.270 nan 0.000 0.471 439 L N 0.174 121.430 121.223 0.054 0.000 2.042 439 L HA -0.203 4.137 4.340 0.000 0.000 0.210 439 L C 2.072 178.987 176.870 0.075 0.000 1.076 439 L CA 1.476 56.357 54.840 0.068 0.000 0.749 439 L CB -0.024 42.105 42.059 0.116 0.000 0.893 439 L HN 0.251 nan 8.230 nan 0.000 0.432 440 E N 0.318 120.558 120.200 0.068 0.000 2.427 440 E HA -0.108 4.242 4.350 0.000 0.000 0.196 440 E C 0.808 177.441 176.600 0.055 0.000 1.028 440 E CA 0.181 56.619 56.400 0.063 0.000 0.864 440 E CB 0.222 29.954 29.700 0.053 0.000 0.813 440 E HN 0.124 nan 8.360 nan 0.000 0.514 441 K N 0.557 120.990 120.400 0.054 0.000 2.258 441 K HA 0.348 4.668 4.320 0.000 0.000 0.284 441 K C -0.875 175.757 176.600 0.052 0.000 1.051 441 K CA -0.274 56.042 56.287 0.049 0.000 0.923 441 K CB 0.927 33.456 32.500 0.047 0.000 1.046 441 K HN 0.039 nan 8.250 nan 0.000 0.474 442 A N 5.309 128.157 122.820 0.046 0.000 2.440 442 A HA 0.361 4.681 4.320 0.000 0.000 0.251 442 A C -0.551 177.052 177.584 0.031 0.000 1.089 442 A CA -0.427 51.636 52.037 0.042 0.000 0.779 442 A CB 0.120 19.150 19.000 0.050 0.000 1.022 442 A HN 0.763 nan 8.150 nan 0.000 0.492 443 L N 1.623 122.848 121.223 0.005 0.000 2.333 443 L HA 0.424 4.765 4.340 0.000 0.000 0.269 443 L C -0.650 176.183 176.870 -0.060 0.000 1.010 443 L CA -1.015 53.810 54.840 -0.026 0.000 0.818 443 L CB 1.801 43.827 42.059 -0.056 0.000 1.306 443 L HN 0.545 nan 8.230 nan 0.000 0.430 444 D N 0.886 121.244 120.400 -0.071 0.000 2.256 444 D HA 0.482 5.123 4.640 0.000 0.000 0.250 444 D C -0.645 175.558 176.300 -0.161 0.000 1.093 444 D CA 0.018 53.966 54.000 -0.087 0.000 0.882 444 D CB 1.461 42.207 40.800 -0.089 0.000 1.185 444 D HN 0.620 nan 8.370 nan 0.000 0.437 445 C N 0.854 120.057 119.300 -0.162 0.000 3.173 445 C HA 0.592 5.052 4.460 0.000 0.000 0.310 445 C C -0.894 174.011 174.990 -0.142 0.000 1.306 445 C CA -0.886 58.013 59.018 -0.199 0.000 1.426 445 C CB 1.266 28.831 27.740 -0.292 0.000 1.800 445 C HN 0.506 nan 8.230 nan 0.000 0.470 446 Q N 1.042 120.764 119.800 -0.129 0.000 2.271 446 Q HA 0.733 5.073 4.340 0.000 0.000 0.258 446 Q C -1.088 174.840 176.000 -0.119 0.000 0.936 446 Q CA -0.242 55.514 55.803 -0.078 0.000 0.909 446 Q CB 1.782 30.495 28.738 -0.041 0.000 1.253 446 Q HN 0.749 nan 8.270 nan 0.000 0.440 447 I N 3.058 123.561 120.570 -0.112 0.000 2.468 447 I HA 0.142 4.312 4.170 0.000 0.000 0.285 447 I C -1.081 175.003 176.117 -0.054 0.000 1.039 447 I CA -0.791 60.355 61.300 -0.258 0.000 1.074 447 I CB 1.226 38.773 38.000 -0.756 0.000 1.228 447 I HN 0.663 nan 8.210 nan 0.000 0.436 448 Y N 5.199 125.501 120.300 0.003 0.000 3.225 448 Y HA -0.255 4.296 4.550 0.000 0.000 0.211 448 Y C 1.469 177.298 175.900 -0.118 0.000 1.223 448 Y CA 1.119 59.184 58.100 -0.058 0.000 1.284 448 Y CB -1.970 36.416 38.460 -0.122 0.000 1.367 448 Y HN 0.983 nan 8.280 nan 0.000 0.566 449 G N -2.270 106.586 108.800 0.094 0.000 2.225 449 G HA2 0.001 3.961 3.960 0.000 0.000 0.254 449 G HA3 0.001 3.961 3.960 0.000 0.000 0.254 449 G C 0.358 175.267 174.900 0.015 0.000 0.988 449 G CA 0.067 45.194 45.100 0.046 0.000 0.625 449 G HN 1.569 nan 8.290 nan 0.000 0.527 450 A N -0.577 122.246 122.820 0.006 0.000 2.305 450 A HA 0.656 4.976 4.320 0.000 0.000 0.322 450 A C 0.563 177.990 177.584 -0.262 0.000 1.187 450 A CA 0.318 52.223 52.037 -0.221 0.000 0.825 450 A CB 1.125 19.879 19.000 -0.411 0.000 1.164 450 A HN 1.439 nan 8.150 nan 0.000 0.498 451 C N 2.928 121.996 119.300 -0.387 0.000 2.499 451 C HA 0.636 5.096 4.460 0.000 0.000 0.386 451 C C -0.833 173.714 174.990 -0.738 0.000 1.293 451 C CA -0.223 58.610 59.018 -0.308 0.000 1.884 451 C CB -1.745 26.000 27.740 0.010 0.000 2.509 451 C HN 0.635 nan 8.230 nan 0.000 0.566 452 Y N 3.374 123.411 120.300 -0.438 0.000 2.409 452 Y HA 0.386 4.936 4.550 0.000 0.000 0.343 452 Y C 0.513 176.231 175.900 -0.304 0.000 0.973 452 Y CA -0.339 57.483 58.100 -0.463 0.000 1.064 452 Y CB 1.685 39.841 38.460 -0.507 0.000 1.207 452 Y HN 0.584 nan 8.280 nan 0.000 0.452 453 S N 4.492 120.122 115.700 -0.116 0.000 2.430 453 S HA 0.553 5.023 4.470 0.000 0.000 0.289 453 S C -0.834 173.799 174.600 0.055 0.000 1.143 453 S CA -0.476 57.731 58.200 0.012 0.000 1.067 453 S CB -0.319 62.941 63.200 0.099 0.000 0.964 453 S HN 0.420 nan 8.310 nan 0.000 0.485 454 I N 4.293 124.878 120.570 0.026 0.000 2.436 454 I HA 0.366 4.536 4.170 0.000 0.000 0.289 454 I C 0.098 176.235 176.117 0.034 0.000 1.010 454 I CA -0.659 60.669 61.300 0.046 0.000 1.098 454 I CB 1.778 39.776 38.000 -0.003 0.000 1.266 454 I HN 0.644 nan 8.210 nan 0.000 0.434 455 E N 7.366 127.604 120.200 0.064 0.000 2.152 455 E HA 0.225 4.575 4.350 0.000 0.000 0.285 455 E C -1.591 175.062 176.600 0.089 0.000 1.043 455 E CA -1.453 54.987 56.400 0.067 0.000 0.839 455 E CB 1.374 31.116 29.700 0.071 0.000 1.069 455 E HN 0.311 nan 8.360 nan 0.000 0.399 456 P HA -0.211 nan 4.420 nan 0.000 0.217 456 P C 0.873 178.324 177.300 0.251 0.000 1.148 456 P CA 1.131 64.312 63.100 0.135 0.000 0.828 456 P CB 0.227 31.951 31.700 0.040 0.000 0.783 457 L N -0.911 120.433 121.223 0.201 0.000 2.265 457 L HA -0.149 4.191 4.340 0.000 0.000 0.215 457 L C 1.511 178.481 176.870 0.166 0.000 1.117 457 L CA 1.201 56.172 54.840 0.217 0.000 0.782 457 L CB -0.703 41.447 42.059 0.152 0.000 0.914 457 L HN -0.022 nan 8.230 nan 0.000 0.441 458 D N -0.345 120.137 120.400 0.136 0.000 2.347 458 D HA -0.023 4.617 4.640 0.000 0.000 0.213 458 D C 2.317 178.681 176.300 0.107 0.000 0.985 458 D CA 0.352 54.406 54.000 0.091 0.000 0.879 458 D CB 0.185 41.024 40.800 0.065 0.000 0.919 458 D HN 0.266 nan 8.370 nan 0.000 0.526 459 L N 1.056 122.386 121.223 0.177 0.000 2.010 459 L HA -0.220 4.120 4.340 0.000 0.000 0.219 459 L C -0.424 176.555 176.870 0.183 0.000 1.077 459 L CA 1.785 56.747 54.840 0.204 0.000 0.773 459 L CB -1.719 40.524 42.059 0.307 0.000 0.892 459 L HN 0.086 nan 8.230 nan 0.000 0.436 460 P HA -0.203 nan 4.420 nan 0.000 0.215 460 P C 1.410 178.782 177.300 0.120 0.000 1.157 460 P CA 1.369 64.538 63.100 0.114 0.000 0.874 460 P CB 0.016 31.597 31.700 -0.199 0.000 0.790 461 Q N -0.710 119.094 119.800 0.007 0.000 2.050 461 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 461 Q C 2.236 178.232 176.000 -0.006 0.000 0.980 461 Q CA 1.323 57.114 55.803 -0.020 0.000 0.840 461 Q CB -1.092 27.614 28.738 -0.053 0.000 0.898 461 Q HN 0.241 nan 8.270 nan 0.000 0.424 462 I N 0.375 120.945 120.570 -0.001 0.000 2.087 462 I HA -0.345 3.826 4.170 0.000 0.000 0.240 462 I C 2.180 178.324 176.117 0.046 0.000 1.054 462 I CA 1.535 62.821 61.300 -0.023 0.000 1.311 462 I CB -0.511 37.518 38.000 0.049 0.000 1.024 462 I HN 0.208 nan 8.210 nan 0.000 0.402 463 I N 0.414 121.062 120.570 0.129 0.000 2.208 463 I HA -0.313 3.857 4.170 0.000 0.000 0.245 463 I C 2.686 178.822 176.117 0.032 0.000 1.097 463 I CA 1.546 62.924 61.300 0.129 0.000 1.363 463 I CB -0.452 37.578 38.000 0.049 0.000 1.051 463 I HN 0.337 nan 8.210 nan 0.000 0.413 464 E N 1.093 121.341 120.200 0.080 0.000 2.051 464 E HA -0.242 4.108 4.350 0.000 0.000 0.192 464 E C 2.420 179.021 176.600 0.002 0.000 0.991 464 E CA 1.073 57.513 56.400 0.066 0.000 0.799 464 E CB 0.090 29.870 29.700 0.133 0.000 0.748 464 E HN 0.295 nan 8.360 nan 0.000 0.449 465 R N 0.162 120.647 120.500 -0.025 0.000 2.091 465 R HA -0.110 4.230 4.340 0.000 0.000 0.238 465 R C 2.487 178.731 176.300 -0.094 0.000 1.136 465 R CA 1.072 57.132 56.100 -0.067 0.000 0.959 465 R CB -0.523 29.708 30.300 -0.114 0.000 0.856 465 R HN 0.363 nan 8.270 nan 0.000 0.437 466 L N -0.874 120.272 121.223 -0.128 0.000 2.307 466 L HA -0.009 4.331 4.340 0.000 0.000 0.211 466 L C 1.603 178.177 176.870 -0.493 0.000 1.099 466 L CA 0.832 55.493 54.840 -0.299 0.000 0.816 466 L CB -0.188 41.657 42.059 -0.356 0.000 0.952 466 L HN 0.263 nan 8.230 nan 0.000 0.455 467 H N -0.946 118.068 119.070 -0.094 0.000 3.440 467 H HA 0.289 4.845 4.556 0.000 0.000 0.259 467 H C 0.873 176.130 175.328 -0.118 0.000 1.120 467 H CA 0.662 56.639 56.048 -0.119 0.000 1.191 467 H CB 1.161 30.820 29.762 -0.173 0.000 1.537 467 H HN 0.232 nan 8.280 nan 0.000 0.547 468 G N 1.440 110.236 108.800 -0.007 0.000 2.755 468 G HA2 -0.245 3.716 3.960 0.000 0.000 0.686 468 G HA3 -0.245 3.716 3.960 0.000 0.000 0.686 468 G C 0.763 175.646 174.900 -0.029 0.000 1.427 468 G CA -0.109 44.988 45.100 -0.005 0.000 0.873 468 G HN 0.225 nan 8.290 nan 0.000 0.580 469 L N 0.905 122.168 121.223 0.067 0.000 2.263 469 L HA -0.134 4.207 4.340 0.000 0.000 0.216 469 L C 3.100 180.032 176.870 0.103 0.000 1.111 469 L CA 1.789 56.745 54.840 0.193 0.000 0.773 469 L CB -0.563 41.648 42.059 0.255 0.000 0.906 469 L HN 0.772 nan 8.230 nan 0.000 0.439 470 S N 0.136 115.847 115.700 0.018 0.000 2.389 470 S HA -0.334 4.137 4.470 0.000 0.000 0.231 470 S C 2.092 176.633 174.600 -0.098 0.000 1.052 470 S CA 1.615 59.800 58.200 -0.025 0.000 1.053 470 S CB -0.130 63.046 63.200 -0.040 0.000 0.886 470 S HN 0.544 nan 8.310 nan 0.000 0.456 471 A N -0.488 122.188 122.820 -0.240 0.000 2.121 471 A HA 0.137 4.457 4.320 0.000 0.000 0.218 471 A C 1.316 178.694 177.584 -0.343 0.000 1.154 471 A CA 0.897 52.701 52.037 -0.388 0.000 0.679 471 A CB -0.575 18.083 19.000 -0.570 0.000 0.795 471 A HN 0.602 nan 8.150 nan 0.000 0.458 472 F N -0.856 119.113 119.950 0.032 0.000 2.660 472 F HA 0.292 4.819 4.527 0.000 0.000 0.302 472 F C 1.615 177.462 175.800 0.078 0.000 1.103 472 F CA 0.283 58.326 58.000 0.072 0.000 1.340 472 F CB 0.208 39.285 39.000 0.127 0.000 1.048 472 F HN 0.092 nan 8.300 nan 0.000 0.551 473 S N -0.877 114.924 115.700 0.168 0.000 2.733 473 S HA 0.291 4.761 4.470 0.000 0.000 0.270 473 S C 0.441 175.120 174.600 0.131 0.000 1.062 473 S CA -0.301 57.995 58.200 0.161 0.000 1.256 473 S CB 0.336 63.621 63.200 0.142 0.000 1.187 473 S HN -0.014 nan 8.310 nan 0.000 0.666 474 L N 3.536 124.748 121.223 -0.019 0.000 2.543 474 L HA 0.164 4.504 4.340 0.000 0.000 0.285 474 L C 0.451 177.241 176.870 -0.135 0.000 1.236 474 L CA 0.737 55.440 54.840 -0.228 0.000 0.871 474 L CB -0.016 41.779 42.059 -0.439 0.000 1.121 474 L HN 0.567 nan 8.230 nan 0.000 0.501 475 H N -1.583 117.276 119.070 -0.351 0.000 2.902 475 H HA 0.330 4.886 4.556 0.000 0.000 0.297 475 H C -0.343 174.855 175.328 -0.217 0.000 1.406 475 H CA -0.725 55.204 56.048 -0.200 0.000 1.134 475 H CB 0.800 30.555 29.762 -0.011 0.000 1.833 475 H HN 0.395 nan 8.280 nan 0.000 0.527 476 S N -0.786 114.987 115.700 0.122 0.000 3.484 476 S HA -0.250 4.220 4.470 0.000 0.000 0.384 476 S C -0.476 174.162 174.600 0.064 0.000 0.932 476 S CA 0.584 58.871 58.200 0.145 0.000 1.293 476 S CB -2.635 60.655 63.200 0.150 0.000 0.919 476 S HN 0.534 nan 8.310 nan 0.000 0.540 477 Y N 1.773 122.117 120.300 0.074 0.000 2.296 477 Y HA 0.330 4.880 4.550 0.000 0.000 0.343 477 Y C 1.469 177.421 175.900 0.086 0.000 1.292 477 Y CA 0.427 58.563 58.100 0.059 0.000 1.490 477 Y CB 0.411 38.902 38.460 0.052 0.000 1.359 477 Y HN 0.589 nan 8.280 nan 0.000 0.599 478 S N 0.883 116.735 115.700 0.253 0.000 2.592 478 S HA 0.190 4.660 4.470 0.000 0.000 0.271 478 S C -2.077 172.610 174.600 0.145 0.000 1.326 478 S CA -1.142 57.152 58.200 0.157 0.000 1.024 478 S CB 1.327 64.596 63.200 0.114 0.000 0.921 478 S HN 0.415 nan 8.310 nan 0.000 0.527 479 P HA 0.069 nan 4.420 nan 0.000 0.218 479 P C 1.670 179.015 177.300 0.074 0.000 1.149 479 P CA 1.369 64.521 63.100 0.087 0.000 0.817 479 P CB -0.407 31.334 31.700 0.069 0.000 0.785 480 G N 0.075 108.916 108.800 0.068 0.000 2.418 480 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 480 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 480 G C 1.666 176.601 174.900 0.059 0.000 1.158 480 G CA 0.846 45.978 45.100 0.052 0.000 0.771 480 G HN 0.269 nan 8.290 nan 0.000 0.545 481 E N 0.651 120.905 120.200 0.091 0.000 2.028 481 E HA -0.018 4.332 4.350 0.000 0.000 0.190 481 E C 2.456 179.109 176.600 0.088 0.000 0.984 481 E CA 0.650 57.116 56.400 0.110 0.000 0.800 481 E CB -0.407 29.412 29.700 0.199 0.000 0.758 481 E HN 0.453 nan 8.360 nan 0.000 0.448 482 I N 0.998 121.626 120.570 0.096 0.000 2.118 482 I HA -0.349 3.821 4.170 0.000 0.000 0.241 482 I C 2.055 178.203 176.117 0.050 0.000 1.070 482 I CA 1.326 62.667 61.300 0.069 0.000 1.327 482 I CB -0.546 37.509 38.000 0.091 0.000 1.034 482 I HN 0.200 nan 8.210 nan 0.000 0.405 483 N N 0.667 119.397 118.700 0.050 0.000 2.094 483 N HA -0.232 4.509 4.740 0.000 0.000 0.191 483 N C 1.910 177.432 175.510 0.021 0.000 1.023 483 N CA 1.381 54.453 53.050 0.036 0.000 0.857 483 N CB -0.458 38.050 38.487 0.034 0.000 1.013 483 N HN 0.338 nan 8.380 nan 0.000 0.426 484 R N 0.691 121.199 120.500 0.014 0.000 2.075 484 R HA -0.032 4.308 4.340 0.000 0.000 0.232 484 R C 1.959 178.238 176.300 -0.035 0.000 1.126 484 R CA 0.908 57.000 56.100 -0.014 0.000 0.963 484 R CB -0.142 30.143 30.300 -0.024 0.000 0.858 484 R HN -0.021 nan 8.270 nan 0.000 0.435 485 V N 1.066 120.967 119.914 -0.020 0.000 2.261 485 V HA -0.257 3.864 4.120 0.000 0.000 0.246 485 V C 2.493 178.583 176.094 -0.006 0.000 1.047 485 V CA 2.025 64.308 62.300 -0.029 0.000 1.015 485 V CB -0.848 30.990 31.823 0.026 0.000 0.642 485 V HN 0.558 nan 8.190 nan 0.000 0.446 486 A N -0.422 122.408 122.820 0.017 0.000 1.883 486 A HA -0.263 4.057 4.320 0.000 0.000 0.217 486 A C 2.588 180.188 177.584 0.027 0.000 1.186 486 A CA 2.424 54.480 52.037 0.032 0.000 0.624 486 A CB -0.944 18.080 19.000 0.040 0.000 0.822 486 A HN 0.520 nan 8.150 nan 0.000 0.444 487 S N -1.091 114.619 115.700 0.017 0.000 2.382 487 S HA -0.218 4.252 4.470 0.000 0.000 0.228 487 S C 2.095 176.702 174.600 0.012 0.000 1.027 487 S CA 1.717 59.926 58.200 0.016 0.000 0.991 487 S CB -1.055 62.150 63.200 0.009 0.000 0.823 487 S HN 0.831 nan 8.310 nan 0.000 0.469 488 C N 1.341 120.635 119.300 -0.011 0.000 2.425 488 C HA 0.086 4.546 4.460 0.000 0.000 0.277 488 C C 2.460 177.455 174.990 0.008 0.000 1.280 488 C CA 0.830 59.835 59.018 -0.022 0.000 1.744 488 C CB -1.715 25.974 27.740 -0.086 0.000 1.989 488 C HN 0.694 nan 8.230 nan 0.000 0.491 489 L N 0.213 121.448 121.223 0.019 0.000 2.109 489 L HA -0.038 4.302 4.340 0.000 0.000 0.207 489 L C 3.053 179.957 176.870 0.057 0.000 1.086 489 L CA 1.387 56.254 54.840 0.045 0.000 0.760 489 L CB -0.927 41.174 42.059 0.070 0.000 0.910 489 L HN 0.285 nan 8.230 nan 0.000 0.437 490 R N 0.466 121.003 120.500 0.062 0.000 2.091 490 R HA -0.197 4.143 4.340 0.000 0.000 0.238 490 R C 2.419 178.804 176.300 0.142 0.000 1.136 490 R CA 1.489 57.640 56.100 0.086 0.000 0.959 490 R CB -0.233 30.108 30.300 0.068 0.000 0.856 490 R HN 0.291 nan 8.270 nan 0.000 0.437 491 K N 0.332 120.799 120.400 0.113 0.000 2.002 491 K HA -0.152 4.168 4.320 0.000 0.000 0.209 491 K C 1.667 178.428 176.600 0.268 0.000 1.048 491 K CA 1.202 57.571 56.287 0.137 0.000 0.930 491 K CB 0.056 32.602 32.500 0.076 0.000 0.714 491 K HN 0.040 nan 8.250 nan 0.000 0.438 492 L N -0.024 121.307 121.223 0.181 0.000 2.509 492 L HA 0.135 4.475 4.340 0.000 0.000 0.222 492 L C 0.997 177.841 176.870 -0.044 0.000 1.123 492 L CA 1.408 56.341 54.840 0.155 0.000 0.856 492 L CB -0.427 41.681 42.059 0.082 0.000 0.985 492 L HN 0.537 nan 8.230 nan 0.000 0.456 493 G N 0.259 108.939 108.800 -0.200 0.000 2.256 493 G HA2 -0.212 3.748 3.960 0.000 0.000 0.272 493 G HA3 -0.212 3.748 3.960 0.000 0.000 0.272 493 G C 0.091 174.880 174.900 -0.185 0.000 1.076 493 G CA 0.261 45.057 45.100 -0.508 0.000 0.882 493 G HN 0.117 nan 8.290 nan 0.000 0.497 494 V N 0.749 120.646 119.914 -0.029 0.000 2.509 494 V HA 0.408 4.528 4.120 0.000 0.000 0.284 494 V C -1.167 175.000 176.094 0.121 0.000 1.047 494 V CA -1.602 60.755 62.300 0.095 0.000 0.952 494 V CB 1.468 33.382 31.823 0.152 0.000 0.988 494 V HN 0.211 nan 8.190 nan 0.000 0.469 495 P HA 0.085 nan 4.420 nan 0.000 0.265 495 P C -2.403 174.991 177.300 0.157 0.000 1.187 495 P CA -0.558 62.553 63.100 0.018 0.000 0.766 495 P CB -0.226 31.317 31.700 -0.261 0.000 0.820 496 P HA 0.037 nan 4.420 nan 0.000 0.271 496 P C 0.784 178.223 177.300 0.232 0.000 1.233 496 P CA 0.060 63.243 63.100 0.139 0.000 0.789 496 P CB 0.711 32.452 31.700 0.069 0.000 0.951 497 L N 0.598 121.972 121.223 0.251 0.000 2.362 497 L HA -0.116 4.224 4.340 0.000 0.000 0.219 497 L C 2.704 179.751 176.870 0.295 0.000 1.134 497 L CA 1.083 56.118 54.840 0.325 0.000 0.807 497 L CB -0.610 41.569 42.059 0.200 0.000 0.927 497 L HN 0.461 nan 8.230 nan 0.000 0.447 498 R N -0.547 120.066 120.500 0.188 0.000 2.189 498 R HA -0.063 4.277 4.340 0.000 0.000 0.218 498 R C 1.809 178.186 176.300 0.128 0.000 1.074 498 R CA 1.012 57.206 56.100 0.157 0.000 0.991 498 R CB -0.719 29.636 30.300 0.091 0.000 0.883 498 R HN 0.164 nan 8.270 nan 0.000 0.457 499 V N 0.498 120.442 119.914 0.050 0.000 2.379 499 V HA -0.160 3.960 4.120 0.000 0.000 0.245 499 V C 1.853 177.930 176.094 -0.029 0.000 1.044 499 V CA 1.675 63.924 62.300 -0.084 0.000 1.036 499 V CB -0.653 31.001 31.823 -0.282 0.000 0.664 499 V HN 0.355 nan 8.190 nan 0.000 0.453 500 W N 0.243 121.650 121.300 0.179 0.000 2.402 500 W HA -0.095 4.565 4.660 0.000 0.000 0.286 500 W C 2.717 179.451 176.519 0.358 0.000 1.221 500 W CA 1.383 58.877 57.345 0.248 0.000 1.257 500 W CB -0.238 29.368 29.460 0.244 0.000 1.120 500 W HN 0.067 nan 8.180 nan 0.000 0.551 501 R N -0.257 120.588 120.500 0.576 0.000 2.073 501 R HA -0.234 4.107 4.340 0.000 0.000 0.234 501 R C 2.057 178.477 176.300 0.199 0.000 1.134 501 R CA 2.179 58.552 56.100 0.455 0.000 0.952 501 R CB -0.711 29.829 30.300 0.400 0.000 0.850 501 R HN 0.223 nan 8.270 nan 0.000 0.433 502 H N 0.254 119.378 119.070 0.090 0.000 2.270 502 H HA -0.036 4.520 4.556 0.000 0.000 0.299 502 H C 2.109 177.422 175.328 -0.024 0.000 1.077 502 H CA 2.343 58.394 56.048 0.004 0.000 1.294 502 H CB 0.027 29.778 29.762 -0.019 0.000 1.371 502 H HN 0.123 nan 8.280 nan 0.000 0.491 503 R N -0.281 120.257 120.500 0.063 0.000 2.133 503 R HA -0.178 4.163 4.340 0.000 0.000 0.247 503 R C 2.423 178.677 176.300 -0.076 0.000 1.151 503 R CA 1.186 57.280 56.100 -0.009 0.000 0.971 503 R CB -0.402 29.930 30.300 0.053 0.000 0.866 503 R HN 0.425 nan 8.270 nan 0.000 0.447 504 A N 0.785 123.585 122.820 -0.034 0.000 2.014 504 A HA -0.110 4.210 4.320 0.000 0.000 0.218 504 A C 1.986 179.313 177.584 -0.429 0.000 1.163 504 A CA 0.880 52.759 52.037 -0.263 0.000 0.652 504 A CB -0.222 18.662 19.000 -0.194 0.000 0.808 504 A HN 0.221 nan 8.150 nan 0.000 0.449 505 R N -0.701 119.604 120.500 -0.326 0.000 2.075 505 R HA -0.081 4.259 4.340 0.000 0.000 0.232 505 R C 2.630 178.756 176.300 -0.290 0.000 1.126 505 R CA 1.404 57.317 56.100 -0.311 0.000 0.963 505 R CB -0.388 29.749 30.300 -0.273 0.000 0.858 505 R HN 0.560 nan 8.270 nan 0.000 0.435 506 S N 0.468 115.996 115.700 -0.286 0.000 2.348 506 S HA -0.111 4.359 4.470 0.000 0.000 0.221 506 S C 2.085 176.554 174.600 -0.218 0.000 1.033 506 S CA 1.374 59.440 58.200 -0.224 0.000 1.010 506 S CB -0.194 62.889 63.200 -0.194 0.000 0.891 506 S HN 0.107 nan 8.310 nan 0.000 0.442 507 V N 2.623 122.369 119.914 -0.280 0.000 2.332 507 V HA -0.177 3.943 4.120 0.000 0.000 0.248 507 V C 2.759 178.620 176.094 -0.389 0.000 1.055 507 V CA 2.339 64.440 62.300 -0.332 0.000 1.038 507 V CB -0.889 30.649 31.823 -0.475 0.000 0.651 507 V HN 0.532 nan 8.190 nan 0.000 0.450 508 R N 0.243 120.452 120.500 -0.486 0.000 2.066 508 R HA -0.117 4.223 4.340 0.000 0.000 0.232 508 R C 2.321 178.529 176.300 -0.153 0.000 1.131 508 R CA 1.625 57.543 56.100 -0.303 0.000 0.955 508 R CB -0.454 29.684 30.300 -0.271 0.000 0.851 508 R HN 0.450 nan 8.270 nan 0.000 0.432 509 A N 1.278 124.004 122.820 -0.158 0.000 1.902 509 A HA -0.149 4.171 4.320 0.000 0.000 0.217 509 A C 2.204 179.745 177.584 -0.072 0.000 1.181 509 A CA 1.399 53.373 52.037 -0.104 0.000 0.623 509 A CB -0.460 18.474 19.000 -0.110 0.000 0.818 509 A HN 0.381 nan 8.150 nan 0.000 0.443 510 R N -0.607 119.847 120.500 -0.077 0.000 2.091 510 R HA -0.100 4.240 4.340 0.000 0.000 0.238 510 R C 2.081 178.377 176.300 -0.006 0.000 1.136 510 R CA 1.589 57.665 56.100 -0.039 0.000 0.959 510 R CB -0.542 29.735 30.300 -0.038 0.000 0.856 510 R HN 0.510 nan 8.270 nan 0.000 0.437 511 L N 0.491 121.713 121.223 -0.000 0.000 2.005 511 L HA -0.189 4.151 4.340 0.000 0.000 0.207 511 L C 2.406 179.297 176.870 0.034 0.000 1.072 511 L CA 1.193 56.062 54.840 0.049 0.000 0.744 511 L CB -0.456 41.651 42.059 0.081 0.000 0.895 511 L HN 0.216 nan 8.230 nan 0.000 0.433 512 L N -0.877 120.350 121.223 0.006 0.000 2.051 512 L HA -0.305 4.035 4.340 0.000 0.000 0.214 512 L C 2.734 179.606 176.870 0.003 0.000 1.076 512 L CA 1.348 56.188 54.840 0.000 0.000 0.758 512 L CB -0.681 41.364 42.059 -0.024 0.000 0.890 512 L HN 0.232 nan 8.230 nan 0.000 0.433 513 S N -0.715 114.983 115.700 -0.002 0.000 2.374 513 S HA -0.213 4.257 4.470 0.000 0.000 0.227 513 S C 1.863 176.470 174.600 0.013 0.000 1.037 513 S CA 1.264 59.464 58.200 0.000 0.000 1.024 513 S CB -0.213 62.983 63.200 -0.005 0.000 0.861 513 S HN 0.484 nan 8.310 nan 0.000 0.456 514 Q N 0.533 120.348 119.800 0.025 0.000 2.364 514 Q HA 0.116 4.456 4.340 0.000 0.000 0.207 514 Q C 1.520 177.540 176.000 0.033 0.000 0.970 514 Q CA 0.715 56.539 55.803 0.034 0.000 0.888 514 Q CB -0.748 28.022 28.738 0.053 0.000 0.951 514 Q HN 0.557 nan 8.270 nan 0.000 0.469 515 G N 0.296 109.114 108.800 0.030 0.000 2.645 515 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 515 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 515 G C 0.553 175.476 174.900 0.039 0.000 1.322 515 G CA 0.266 45.383 45.100 0.029 0.000 0.898 515 G HN 0.751 nan 8.290 nan 0.000 0.573 516 G N -0.833 107.988 108.800 0.034 0.000 2.632 516 G HA2 -0.326 3.635 3.960 0.000 0.000 0.322 516 G HA3 -0.326 3.635 3.960 0.000 0.000 0.322 516 G C 1.300 176.228 174.900 0.047 0.000 1.326 516 G CA 1.766 46.888 45.100 0.037 0.000 0.986 516 G HN 1.381 nan 8.290 nan 0.000 0.541 517 R N 0.207 120.739 120.500 0.053 0.000 2.081 517 R HA 0.048 4.388 4.340 0.000 0.000 0.235 517 R C 3.243 179.598 176.300 0.093 0.000 1.131 517 R CA 1.774 57.912 56.100 0.063 0.000 0.960 517 R CB -0.667 29.674 30.300 0.069 0.000 0.856 517 R HN 0.640 nan 8.270 nan 0.000 0.436 518 A N 1.315 124.201 122.820 0.109 0.000 1.908 518 A HA -0.158 4.162 4.320 0.000 0.000 0.218 518 A C 2.329 179.978 177.584 0.109 0.000 1.181 518 A CA 1.879 54.001 52.037 0.141 0.000 0.627 518 A CB -0.529 18.549 19.000 0.131 0.000 0.818 518 A HN 0.411 nan 8.150 nan 0.000 0.445 519 A N -1.299 121.566 122.820 0.076 0.000 2.016 519 A HA 0.042 4.362 4.320 0.000 0.000 0.217 519 A C 2.211 179.837 177.584 0.069 0.000 1.162 519 A CA 1.915 53.986 52.037 0.057 0.000 0.662 519 A CB -0.934 18.090 19.000 0.039 0.000 0.812 519 A HN 0.440 nan 8.150 nan 0.000 0.450 520 T N -0.826 113.775 114.554 0.079 0.000 2.777 520 T HA -0.173 4.177 4.350 0.000 0.000 0.266 520 T C 1.886 176.651 174.700 0.108 0.000 1.040 520 T CA 1.476 63.642 62.100 0.110 0.000 1.141 520 T CB -0.697 68.188 68.868 0.029 0.000 0.868 520 T HN 0.541 nan 8.240 nan 0.000 0.444 521 C N 1.518 120.852 119.300 0.057 0.000 2.413 521 C HA -0.018 4.442 4.460 0.000 0.000 0.276 521 C C 3.132 178.115 174.990 -0.013 0.000 1.248 521 C CA 0.749 59.762 59.018 -0.009 0.000 1.742 521 C CB -1.521 26.243 27.740 0.040 0.000 2.017 521 C HN 0.751 nan 8.230 nan 0.000 0.481 522 G N -0.418 108.427 108.800 0.075 0.000 2.402 522 G HA2 -0.240 3.721 3.960 0.000 0.000 0.216 522 G HA3 -0.240 3.721 3.960 0.000 0.000 0.216 522 G C 1.663 176.590 174.900 0.045 0.000 1.162 522 G CA 0.947 46.127 45.100 0.133 0.000 0.777 522 G HN 0.625 nan 8.290 nan 0.000 0.539 523 K N -0.863 119.528 120.400 -0.014 0.000 2.057 523 K HA -0.066 4.254 4.320 0.000 0.000 0.207 523 K C 2.090 178.480 176.600 -0.350 0.000 1.049 523 K CA 1.185 57.374 56.287 -0.162 0.000 0.931 523 K CB -0.185 32.219 32.500 -0.159 0.000 0.714 523 K HN 0.489 nan 8.250 nan 0.000 0.440 524 Y N -0.109 119.985 120.300 -0.344 0.000 2.396 524 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 524 Y C 1.904 177.475 175.900 -0.549 0.000 1.128 524 Y CA 0.264 57.952 58.100 -0.687 0.000 1.194 524 Y CB 0.178 37.900 38.460 -1.231 0.000 1.124 524 Y HN -0.103 nan 8.280 nan 0.000 0.543 525 L N -1.537 119.513 121.223 -0.289 0.000 2.217 525 L HA -0.085 4.255 4.340 0.000 0.000 0.211 525 L C 0.529 177.146 176.870 -0.422 0.000 1.107 525 L CA 1.223 55.854 54.840 -0.349 0.000 0.783 525 L CB -0.193 41.407 42.059 -0.766 0.000 0.919 525 L HN 0.197 nan 8.230 nan 0.000 0.442 526 F N -1.635 118.282 119.950 -0.055 0.000 2.735 526 F HA 0.192 4.719 4.527 0.000 0.000 0.308 526 F C 1.633 177.140 175.800 -0.490 0.000 1.112 526 F CA -0.467 57.310 58.000 -0.371 0.000 1.235 526 F CB -0.463 38.325 39.000 -0.352 0.000 1.027 526 F HN -0.085 nan 8.300 nan 0.000 0.528 527 N N 1.332 119.966 118.700 -0.110 0.000 2.166 527 N HA -0.205 4.535 4.740 0.000 0.000 0.186 527 N C 2.098 177.578 175.510 -0.050 0.000 1.019 527 N CA 1.855 54.846 53.050 -0.098 0.000 0.856 527 N CB -0.266 38.175 38.487 -0.076 0.000 0.993 527 N HN 0.525 nan 8.380 nan 0.000 0.426 528 W N 0.392 121.739 121.300 0.079 0.000 2.313 528 W HA -0.131 4.529 4.660 0.000 0.000 0.293 528 W C 1.518 178.097 176.519 0.099 0.000 1.216 528 W CA 1.000 58.402 57.345 0.094 0.000 1.223 528 W CB -1.217 28.314 29.460 0.118 0.000 1.138 528 W HN 0.083 nan 8.180 nan 0.000 0.535 529 A N 1.387 123.818 122.820 -0.649 0.000 2.066 529 A HA 0.100 4.420 4.320 0.000 0.000 0.218 529 A C 1.259 178.706 177.584 -0.229 0.000 1.157 529 A CA 1.579 53.216 52.037 -0.668 0.000 0.670 529 A CB -0.961 17.442 19.000 -0.995 0.000 0.804 529 A HN 0.205 nan 8.150 nan 0.000 0.453 530 V N -3.926 115.891 119.914 -0.162 0.000 2.713 530 V HA 0.406 4.527 4.120 0.000 0.000 0.307 530 V C 0.800 176.873 176.094 -0.035 0.000 1.052 530 V CA -0.957 61.287 62.300 -0.093 0.000 0.967 530 V CB 1.450 33.208 31.823 -0.108 0.000 1.019 530 V HN 0.286 nan 8.190 nan 0.000 0.459 531 K N 0.885 121.270 120.400 -0.026 0.000 1.984 531 K HA -0.029 4.291 4.320 0.000 0.000 0.209 531 K C 1.106 177.692 176.600 -0.023 0.000 1.046 531 K CA 1.739 58.019 56.287 -0.012 0.000 0.934 531 K CB -0.177 32.317 32.500 -0.008 0.000 0.717 531 K HN 0.806 nan 8.250 nan 0.000 0.438 532 T N 3.193 117.728 114.554 -0.032 0.000 2.811 532 T HA 0.144 4.495 4.350 0.000 0.000 0.309 532 T C -0.546 174.126 174.700 -0.048 0.000 1.005 532 T CA -0.691 61.387 62.100 -0.036 0.000 0.955 532 T CB 0.159 69.006 68.868 -0.034 0.000 0.970 532 T HN -0.000 nan 8.240 nan 0.000 0.496 533 K N 3.857 124.229 120.400 -0.047 0.000 2.185 533 K HA 0.356 4.677 4.320 0.000 0.000 0.271 533 K C -0.250 176.306 176.600 -0.072 0.000 1.013 533 K CA -0.907 55.345 56.287 -0.059 0.000 0.943 533 K CB 0.913 33.387 32.500 -0.043 0.000 0.998 533 K HN 0.343 nan 8.250 nan 0.000 0.468 534 L N 2.184 123.346 121.223 -0.101 0.000 2.417 534 L HA 0.114 4.454 4.340 0.000 0.000 0.268 534 L C 0.299 177.088 176.870 -0.135 0.000 1.158 534 L CA 0.054 54.823 54.840 -0.119 0.000 0.819 534 L CB 0.184 42.151 42.059 -0.154 0.000 1.112 534 L HN 0.423 nan 8.230 nan 0.000 0.458 535 K N 2.560 122.893 120.400 -0.113 0.000 2.312 535 K HA 0.367 4.687 4.320 0.000 0.000 0.287 535 K C -1.121 175.396 176.600 -0.137 0.000 1.062 535 K CA 0.225 56.456 56.287 -0.093 0.000 0.934 535 K CB 0.056 32.527 32.500 -0.048 0.000 1.027 535 K HN 0.436 nan 8.250 nan 0.000 0.478 536 L N 5.158 126.304 121.223 -0.128 0.000 2.255 536 L HA 0.341 4.681 4.340 0.000 0.000 0.289 536 L C 0.460 177.367 176.870 0.063 0.000 1.046 536 L CA -0.688 54.068 54.840 -0.142 0.000 0.816 536 L CB 0.909 42.886 42.059 -0.136 0.000 1.197 536 L HN 0.777 nan 8.230 nan 0.000 0.427 537 T N 0.730 115.363 114.554 0.133 0.000 2.949 537 T HA 0.630 4.980 4.350 0.000 0.000 0.287 537 T C -2.528 172.299 174.700 0.211 0.000 1.034 537 T CA -2.291 59.894 62.100 0.142 0.000 1.018 537 T CB 1.795 70.719 68.868 0.094 0.000 1.135 537 T HN 0.149 nan 8.240 nan 0.000 0.532 538 P HA 0.230 nan 4.420 nan 0.000 0.270 538 P C -0.758 176.576 177.300 0.056 0.000 1.216 538 P CA -0.084 63.070 63.100 0.091 0.000 0.788 538 P CB 0.219 31.953 31.700 0.056 0.000 0.883 539 I N 2.476 123.036 120.570 -0.017 0.000 2.382 539 I HA 0.211 4.382 4.170 0.000 0.000 0.286 539 I C -1.430 174.659 176.117 -0.047 0.000 1.002 539 I CA -2.179 59.075 61.300 -0.077 0.000 1.135 539 I CB 1.763 39.623 38.000 -0.233 0.000 1.288 539 I HN 0.266 nan 8.210 nan 0.000 0.448 540 P HA -0.284 nan 4.420 nan 0.000 0.219 540 P C 1.303 178.587 177.300 -0.027 0.000 1.161 540 P CA 1.525 64.614 63.100 -0.017 0.000 0.909 540 P CB 0.244 31.939 31.700 -0.008 0.000 0.793 541 A N -1.267 121.531 122.820 -0.037 0.000 2.235 541 A HA 0.213 4.533 4.320 0.000 0.000 0.208 541 A C 2.132 179.688 177.584 -0.047 0.000 1.172 541 A CA 1.094 53.109 52.037 -0.036 0.000 0.786 541 A CB -1.141 17.840 19.000 -0.032 0.000 0.804 541 A HN 0.194 nan 8.150 nan 0.000 0.479 542 A N -0.021 122.767 122.820 -0.054 0.000 1.883 542 A HA -0.083 4.237 4.320 0.000 0.000 0.217 542 A C 1.916 179.462 177.584 -0.062 0.000 1.186 542 A CA 1.798 53.799 52.037 -0.060 0.000 0.624 542 A CB -0.662 18.306 19.000 -0.053 0.000 0.822 542 A HN 0.424 nan 8.150 nan 0.000 0.444 543 S N 0.224 115.894 115.700 -0.050 0.000 2.871 543 S HA 0.131 4.601 4.470 0.000 0.000 0.254 543 S C 0.862 175.430 174.600 -0.053 0.000 1.088 543 S CA -0.037 58.132 58.200 -0.051 0.000 1.166 543 S CB -0.010 63.169 63.200 -0.036 0.000 0.826 543 S HN 0.557 nan 8.310 nan 0.000 0.471 544 Q N -0.025 119.739 119.800 -0.060 0.000 2.245 544 Q HA 0.302 4.642 4.340 0.000 0.000 0.236 544 Q C 0.043 176.002 176.000 -0.069 0.000 0.842 544 Q CA 0.093 55.864 55.803 -0.053 0.000 0.945 544 Q CB 0.465 29.180 28.738 -0.040 0.000 1.122 544 Q HN 0.461 nan 8.270 nan 0.000 0.506 545 L N 1.985 123.148 121.223 -0.101 0.000 2.349 545 L HA 0.137 4.477 4.340 0.000 0.000 0.275 545 L C 0.374 177.143 176.870 -0.168 0.000 1.115 545 L CA -0.257 54.500 54.840 -0.140 0.000 0.820 545 L CB 0.621 42.559 42.059 -0.201 0.000 1.135 545 L HN -0.151 nan 8.230 nan 0.000 0.445 546 D N 2.975 123.286 120.400 -0.149 0.000 2.551 546 D HA 0.111 4.751 4.640 0.000 0.000 0.223 546 D C 0.489 176.642 176.300 -0.244 0.000 1.144 546 D CA -0.054 53.864 54.000 -0.136 0.000 1.025 546 D CB 0.504 41.267 40.800 -0.061 0.000 1.085 546 D HN 0.221 nan 8.370 nan 0.000 0.506 547 L N 1.668 122.681 121.223 -0.350 0.000 2.627 547 L HA 0.092 4.432 4.340 0.000 0.000 0.232 547 L C 0.684 177.387 176.870 -0.279 0.000 1.150 547 L CA 0.112 54.591 54.840 -0.602 0.000 0.917 547 L CB -0.877 40.805 42.059 -0.628 0.000 1.104 547 L HN 0.186 nan 8.230 nan 0.000 0.445 548 S N -0.722 114.905 115.700 -0.123 0.000 2.537 548 S HA 0.414 4.884 4.470 0.000 0.000 0.286 548 S C 1.330 175.969 174.600 0.064 0.000 1.299 548 S CA -0.026 58.164 58.200 -0.016 0.000 1.067 548 S CB 0.602 63.791 63.200 -0.019 0.000 0.864 548 S HN 0.584 nan 8.310 nan 0.000 0.494 549 G N 2.177 111.039 108.800 0.102 0.000 2.147 549 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 549 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 549 G C 0.244 175.307 174.900 0.272 0.000 1.005 549 G CA 0.299 45.477 45.100 0.130 0.000 0.713 549 G HN 0.734 nan 8.290 nan 0.000 0.515 550 W N -0.516 120.693 121.300 -0.151 0.000 2.494 550 W HA 0.513 5.173 4.660 0.000 0.000 0.286 550 W C 0.976 177.026 176.519 -0.781 0.000 1.218 550 W CA 0.751 57.757 57.345 -0.566 0.000 1.313 550 W CB -0.005 28.931 29.460 -0.873 0.000 1.105 550 W HN 0.219 nan 8.180 nan 0.000 0.561 551 F N -0.571 119.555 119.950 0.293 0.000 2.584 551 F HA 0.295 4.822 4.527 0.000 0.000 0.328 551 F C 0.474 176.416 175.800 0.235 0.000 1.407 551 F CA -0.527 57.642 58.000 0.281 0.000 1.145 551 F CB -0.159 38.975 39.000 0.224 0.000 1.440 551 F HN -0.412 nan 8.300 nan 0.000 0.580 552 V N 0.070 120.197 119.914 0.355 0.000 2.743 552 V HA 0.597 4.717 4.120 0.000 0.000 0.237 552 V C 0.976 177.229 176.094 0.264 0.000 1.113 552 V CA 0.781 63.236 62.300 0.257 0.000 1.141 552 V CB 0.391 32.344 31.823 0.217 0.000 0.873 552 V HN 0.441 nan 8.190 nan 0.000 0.486 553 A N -0.786 122.171 122.820 0.228 0.000 2.583 553 A HA 0.803 5.123 4.320 0.000 0.000 0.289 553 A C -0.268 177.044 177.584 -0.453 0.000 1.151 553 A CA 0.060 52.096 52.037 -0.001 0.000 0.695 553 A CB 1.142 19.972 19.000 -0.283 0.000 1.290 553 A HN 0.408 nan 8.150 nan 0.000 0.419 554 G N -1.529 106.743 108.800 -0.881 0.000 2.371 554 G HA2 0.548 4.508 3.960 0.000 0.000 0.326 554 G HA3 0.548 4.508 3.960 0.000 0.000 0.326 554 G C -0.935 173.354 174.900 -1.017 0.000 1.127 554 G CA -0.082 44.133 45.100 -1.476 0.000 0.885 554 G HN 0.587 nan 8.290 nan 0.000 0.477 555 Y N 0.515 120.613 120.300 -0.336 0.000 2.767 555 Y HA 0.189 4.739 4.550 0.000 0.000 0.254 555 Y C 1.400 177.230 175.900 -0.117 0.000 1.133 555 Y CA -0.696 57.305 58.100 -0.165 0.000 1.225 555 Y CB 0.212 38.593 38.460 -0.133 0.000 1.312 555 Y HN 0.566 nan 8.280 nan 0.000 0.560 556 S N 0.195 115.877 115.700 -0.030 0.000 2.544 556 S HA 0.359 4.830 4.470 0.000 0.000 0.290 556 S C 1.529 176.154 174.600 0.043 0.000 1.276 556 S CA 0.498 58.708 58.200 0.016 0.000 1.075 556 S CB 0.819 64.033 63.200 0.023 0.000 0.849 556 S HN 0.949 nan 8.310 nan 0.000 0.494 557 G N 2.698 111.525 108.800 0.044 0.000 2.184 557 G HA2 -0.220 3.740 3.960 0.000 0.000 0.264 557 G HA3 -0.220 3.740 3.960 0.000 0.000 0.264 557 G C 0.746 175.679 174.900 0.056 0.000 0.975 557 G CA 0.174 45.305 45.100 0.053 0.000 0.642 557 G HN 1.510 nan 8.290 nan 0.000 0.536 558 G N -0.300 108.536 108.800 0.060 0.000 3.141 558 G HA2 0.407 4.367 3.960 0.000 0.000 0.218 558 G HA3 0.407 4.367 3.960 0.000 0.000 0.218 558 G C 0.385 175.310 174.900 0.042 0.000 1.170 558 G CA 1.079 46.229 45.100 0.084 0.000 0.769 558 G HN 1.160 nan 8.290 nan 0.000 0.546 559 D N -0.285 120.102 120.400 -0.022 0.000 2.746 559 D HA -0.157 4.483 4.640 0.000 0.000 0.241 559 D C -0.206 176.029 176.300 -0.108 0.000 1.140 559 D CA 0.380 54.328 54.000 -0.086 0.000 0.707 559 D CB -1.125 39.632 40.800 -0.072 0.000 1.034 559 D HN 0.106 nan 8.370 nan 0.000 0.423 560 I N 1.557 122.032 120.570 -0.158 0.000 2.509 560 I HA 0.354 4.524 4.170 0.000 0.000 0.293 560 I C -0.259 175.639 176.117 -0.365 0.000 1.020 560 I CA -0.802 60.322 61.300 -0.294 0.000 1.088 560 I CB 1.468 39.173 38.000 -0.490 0.000 1.267 560 I HN 0.114 nan 8.210 nan 0.000 0.430 561 Y N 5.556 125.570 120.300 -0.476 0.000 2.350 561 Y HA 0.481 5.031 4.550 0.000 0.000 0.338 561 Y C -0.405 175.234 175.900 -0.435 0.000 0.961 561 Y CA -0.242 57.595 58.100 -0.439 0.000 1.100 561 Y CB 1.184 39.493 38.460 -0.252 0.000 1.179 561 Y HN 0.611 nan 8.280 nan 0.000 0.454 562 H N 0.000 118.534 119.070 -0.894 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.643 56.048 -0.675 0.000 1.023 562 H CB 0.000 29.301 29.762 -0.768 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496